CUDA BFGSTS Beginning of optimization cycle 1. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -0.50385 -0.56938 -0.43832 -10088.6747455 -10088.6757645 -10088.6752547 Predicted gradient component = 0.5095102824 Function value and RMS = -0.5693751902 3.0675624526 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0050301616 ,factor on device: 0.0050301616 ,G norm: 198.8007683154 Proposed step size: 19.8800768315 D,D2,D3,E+,E-,E = 2.51830 2.41423 2.62236 -10088.674881711602 -10088.675625229254 -10088.675254729576 Predicted gradient component = 0.3717588261 New energy: 2.4142316354 Function increased from -0.5693751902 to 2.4142316354 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -2.21748 -2.32827 -2.10669 -10088.674759921618 -10088.675751755014 -10088.675254729576 Predicted gradient component = 0.4959166981 New energy: -2.3282701187 LBFGS step = 0.010000000 Function value and RMS = -2.3282701187 2.3622043918 after 1 LBFGS steps Eigenvalue % change = 75.545140333 Proposed step size: 0.034561059 D,D2,D3,E+,E-,E = -4.92390 -4.96926 -4.87855 -10088.674811240286 -10088.675703142770 -10088.675254729576 Predicted gradient component = 0.4459512420 New energy: -4.9692561965 LBFGS step = 0.034561059 Function value and RMS = -4.9692561965 0.2388755478 after 2 LBFGS steps Eigenvalue % change = 53.146506707 Proposed step size: 0.003460508 D,D2,D3,E+,E-,E = -4.93601 -5.01440 -4.85762 -10088.674811392091 -10088.675703003071 -10088.675254729576 Predicted gradient component = 0.4458054900 New energy: -5.0144000702 LBFGS step = 0.003460508 Function value and RMS = -5.0144000702 0.2085898436 after 3 LBFGS steps Eigenvalue % change = 0.900284643 Proposed step size: 0.018121395 D,D2,D3,E+,E-,E = -5.14183 -5.17378 -5.10988 -10088.674814459868 -10088.675700141117 -10088.675254729576 Predicted gradient component = 0.4428406246 New energy: -5.1737834501 LBFGS step = 0.018121395 Function value and RMS = -5.1737834501 0.3023940889 after 4 LBFGS steps Eigenvalue % change = 3.080596267 Proposed step size: 0.027933526 D,D2,D3,E+,E-,E = -5.35604 -5.38121 -5.33086 -10088.674815249629 -10088.675699565560 -10088.675254729576 Predicted gradient component = 0.4421579652 New energy: -5.3812079637 LBFGS step = 0.027933526 Function value and RMS = -5.3812079637 0.3718145713 after 5 LBFGS steps Eigenvalue % change = 3.854608761 Proposed step size: 0.088892089 D,D2,D3,E+,E-,E = -5.72018 -5.81521 -5.62516 -10088.674812137149 -10088.675703042187 -10088.675254729576 Predicted gradient component = 0.4454525188 New energy: -5.8152093100 LBFGS step = 0.088892089 Function value and RMS = -5.8152093100 0.6379595874 after 6 LBFGS steps Eigenvalue % change = 7.463211093 Proposed step size: 0.100338081 D,D2,D3,E+,E-,E = -6.27525 -6.39283 -6.15768 -10088.674797220156 -10088.675718514249 -10088.675254729576 Predicted gradient component = 0.4606470466 New energy: -6.3928275777 LBFGS step = 0.100000000 Function value and RMS = -6.3928275777 0.5804605849 after 7 LBFGS steps Eigenvalue % change = 9.035411336 Proposed step size: 0.134309948 D,D2,D3,E+,E-,E = -6.99982 -7.00807 -6.99157 -10088.674779812805 -10088.675736646168 -10088.675254729576 Predicted gradient component = 0.4784166813 New energy: -7.0080749958 LBFGS step = 0.100000000 Function value and RMS = -7.0080749958 0.5350947094 after 8 LBFGS steps Eigenvalue % change = 8.779121492 Proposed step size: 0.210384135 D,D2,D3,E+,E-,E = -7.55768 -7.62389 -7.49147 -10088.674763654359 -10088.675753362477 -10088.675254729576 Predicted gradient component = 0.4948540591 New energy: -7.6238918112 LBFGS step = 0.100000000 Function value and RMS = -7.6238918112 0.4947859648 after 9 LBFGS steps Eigenvalue % change = 8.077460051 Proposed step size: 0.182276908 D,D2,D3,E+,E-,E = -8.19564 -8.20189 -8.18939 -10088.674746051431 -10088.675771603361 -10088.675254729576 Predicted gradient component = 0.5127759650 New energy: -8.2018912374 LBFGS step = 0.100000000 Function value and RMS = -8.2018912374 0.4990417226 after 10 LBFGS steps Eigenvalue % change = 7.047148145 Proposed step size: 0.205539584 D,D2,D3,E+,E-,E = -8.58027 -8.64354 -8.51701 -10088.674731989391 -10088.675786050037 -10088.675254729576 Predicted gradient component = 0.5270303227 New energy: -8.6435404909 LBFGS step = 0.100000000 Function value and RMS = -8.6435404909 0.5609754625 after 11 LBFGS steps Eigenvalue % change = 5.109587373 Proposed step size: 0.102979106 D,D2,D3,E+,E-,E = -8.95653 -9.07586 -8.83720 -10088.674720189534 -10088.675798226148 -10088.675254729576 Predicted gradient component = 0.5390183069 New energy: -9.0758629202 LBFGS step = 0.100000000 Function value and RMS = -9.0758629202 0.3608520672 after 12 LBFGS steps Eigenvalue % change = 4.763430575 Proposed step size: 0.060499108 D,D2,D3,E+,E-,E = -9.38028 -9.38089 -9.37967 -10088.674714577384 -10088.675804262049 -10088.675254729576 Predicted gradient component = 0.5448423326 New energy: -9.3808946443 LBFGS step = 0.060499108 Function value and RMS = -9.3808946443 0.3824007138 after 13 LBFGS steps Eigenvalue % change = 3.251627224 Proposed step size: 0.084668400 D,D2,D3,E+,E-,E = -9.59355 -9.58294 -9.60417 -10088.674702285789 -10088.675816766918 -10088.675254729576 Predicted gradient component = 0.5572405644 New energy: -9.5829368365 LBFGS step = 0.084668400 Function value and RMS = -9.5829368365 0.6421286020 after 14 LBFGS steps Eigenvalue % change = 2.108353583 Proposed step size: 0.013348240 D,D2,D3,E+,E-,E = -9.66992 -9.77281 -9.56703 -10088.674706173129 -10088.675812955946 -10088.675254729576 Predicted gradient component = 0.5533914082 New energy: -9.7728105431 LBFGS step = 0.013348240 Function value and RMS = -9.7728105431 0.2520640005 after 15 LBFGS steps Eigenvalue % change = 1.942877187 Proposed step size: 0.017923307 D,D2,D3,E+,E-,E = -9.73698 -9.83049 -9.64346 -10088.674705482088 -10088.675813714042 -10088.675254729576 Predicted gradient component = 0.5541159771 New energy: -9.8304918817 LBFGS step = 0.017923307 Function value and RMS = -9.8304918817 0.2007692440 after 16 LBFGS steps Eigenvalue % change = 0.586759435 Proposed step size: 0.020914965 D,D2,D3,E+,E-,E = -9.79006 -9.91962 -9.66051 -10088.674700004980 -10088.675819244236 -10088.675254729576 Predicted gradient component = 0.5596196279 New energy: -9.9196161241 LBFGS step = 0.020914965 Function value and RMS = -9.9196161241 0.1868861125 after 17 LBFGS steps Eigenvalue % change = 0.898464631 Proposed step size: 0.030944750 D,D2,D3,E+,E-,E = -9.87761 -9.92721 -9.82800 -10088.674688339233 -10088.675830997527 -10088.675254729576 Predicted gradient component = 0.5713291466 New energy: -9.9272102916 LBFGS step = 0.030944750 Function value and RMS = -9.9272102916 0.5066495966 after 18 LBFGS steps Eigenvalue % change = 0.076498505 Proposed step size: 0.018725699 D,D2,D3,E+,E-,E = -9.93349 -10.01121 -9.85576 -10088.674690288492 -10088.675829104148 -10088.675254729576 Predicted gradient component = 0.5694078282 New energy: -10.0112100303 LBFGS step = 0.018725699 Function value and RMS = -10.0112100303 0.1441260556 after 19 LBFGS steps Eigenvalue % change = 0.839056802 Proposed step size: 0.014359566 D,D2,D3,E+,E-,E = -9.94559 -10.03036 -9.86083 -10088.674689144827 -10088.675830259919 -10088.675254729576 Predicted gradient component = 0.5705575459 New energy: -10.0303589966 LBFGS step = 0.014359566 Function value and RMS = -10.0303589966 0.0987155642 after 20 LBFGS steps Eigenvalue % change = 0.190910079 Proposed step size: 0.020447840 D,D2,D3,E+,E-,E = -9.99868 -10.05545 -9.94191 -10088.674686656334 -10088.675832801498 -10088.675254729576 Predicted gradient component = 0.5730725825 New energy: -10.0554496124 LBFGS step = 0.020447840 Function value and RMS = -10.0554496124 0.1077157502 after 21 LBFGS steps Eigenvalue % change = 0.249522565 Proposed step size: 0.016501190 D,D2,D3,E+,E-,E = -10.11509 -10.09024 -10.13995 -10088.674683326855 -10088.675836247392 -10088.675254729576 Predicted gradient component = 0.5764602683 New energy: -10.0902406066 LBFGS step = 0.016501190 Function value and RMS = -10.0902406066 0.1261591973 after 22 LBFGS steps Eigenvalue % change = 0.344798460 Proposed step size: 0.027729769 D,D2,D3,E+,E-,E = -10.03593 -10.07932 -9.99254 -10088.674677026458 -10088.675842468627 -10088.675254729576 Predicted gradient component = 0.5827210844 New energy: -10.0793220005 Function increased from -10.0902406066 to -10.0793220005 - reducing step size to 0.0027729769 D,D2,D3,E+,E-,E = -10.10858 -10.09721 -10.11994 -10088.674682635814 -10088.675836931914 -10088.675254729576 Predicted gradient component = 0.5771480501 New energy: -10.0972134199 LBFGS step = 0.002772977 Function value and RMS = -10.0972134199 0.1089902432 after 23 LBFGS steps Eigenvalue % change = 0.069056808 Proposed step size: 0.017243929 D,D2,D3,E+,E-,E = -10.21009 -10.12525 -10.29493 -10088.674678594805 -10088.675841074437 -10088.675254729576 Predicted gradient component = 0.5812398158 New energy: -10.1252519667 LBFGS step = 0.017243929 Function value and RMS = -10.1252519667 0.0632008661 after 24 LBFGS steps Eigenvalue % change = 0.276917028 Proposed step size: 0.006846655 D,D2,D3,E+,E-,E = -10.09088 -10.13567 -10.04609 -10088.674677530304 -10088.675842019729 -10088.675254729576 Predicted gradient component = 0.5822447129 New energy: -10.1356685920 LBFGS step = 0.006846655 Function value and RMS = -10.1356685920 0.0937614816 after 25 LBFGS steps Eigenvalue % change = 0.102771960 Proposed step size: 0.007671622 D,D2,D3,E+,E-,E = -10.08622 -10.14380 -10.02865 -10088.674676588736 -10088.675842956640 -10088.675254729576 Predicted gradient component = 0.5831839517 New energy: -10.1438001784 LBFGS step = 0.007671622 Function value and RMS = -10.1438001784 0.0633241447 after 26 LBFGS steps Eigenvalue % change = 0.080163117 Proposed step size: 0.001931014 D,D2,D3,E+,E-,E = -10.02010 -10.14686 -9.89334 -10088.674676842988 -10088.675842636265 -10088.675254729576 Predicted gradient component = 0.5828966387 New energy: -10.1468569729 LBFGS step = 0.001931014 Function value and RMS = -10.1468569729 0.0451039690 after 27 LBFGS steps Eigenvalue % change = 0.030125531 Proposed step size: 0.002133479 D,D2,D3,E+,E-,E = -10.06573 -10.14977 -9.98170 -10088.674677203409 -10088.675842321478 -10088.675254729576 Predicted gradient component = 0.5825590342 New energy: -10.1497701044 LBFGS step = 0.002133479 Function value and RMS = -10.1497701044 0.0423209345 after 28 LBFGS steps Eigenvalue % change = 0.028701454 Proposed step size: 0.005558567 D,D2,D3,E+,E-,E = -10.12813 -10.15443 -10.10184 -10088.674677240662 -10088.675842346624 -10088.675254729576 Predicted gradient component = 0.5825529806 New energy: -10.1544258207 LBFGS step = 0.005558567 Function value and RMS = -10.1544258207 0.0550381296 after 29 LBFGS steps Eigenvalue % change = 0.045849134 Proposed step size: 0.007695402 D,D2,D3,E+,E-,E = -10.09274 -10.15348 -10.03200 -10088.674677194096 -10088.675842357799 -10088.675254729576 Predicted gradient component = 0.5825818516 New energy: -10.1534838482 LBFGS step = 0.007695402 Function value and RMS = -10.1534838482 0.1075653847 after 30 LBFGS steps Eigenvalue % change = 0.009277333 Proposed step size: 0.002275906 D,D2,D3,E+,E-,E = -10.09181 -10.15766 -10.02596 -10088.674676943570 -10088.675842607394 -10088.675254729576 Predicted gradient component = 0.5828319117 New energy: -10.1576596222 LBFGS step = 0.002275906 Function value and RMS = -10.1576596222 0.0239826524 after 31 LBFGS steps Eigenvalue % change = 0.041109607 Proposed step size: 0.000771011 D,D2,D3,E+,E-,E = -10.12720 -10.15822 -10.09619 -10088.674676874653 -10088.675842711702 -10088.675254729576 Predicted gradient component = 0.5829185247 New energy: -10.1582168936 LBFGS step = 0.000771011 Function value and RMS = -10.1582168936 0.0180322163 after 32 LBFGS steps Eigenvalue % change = 0.005485918 Proposed step size: 0.002328113 D,D2,D3,E+,E-,E = -10.14583 -10.15929 -10.13236 -10088.674676871859 -10088.675842733122 -10088.675254729576 Predicted gradient component = 0.5829306319 New energy: -10.1592946025 LBFGS step = 0.002328113 Function value and RMS = -10.1592946025 0.0216624412 after 33 LBFGS steps Eigenvalue % change = 0.010608107 Proposed step size: 0.002183530 D,D2,D3,E+,E-,E = -10.18215 -10.15973 -10.20457 -10088.674677235074 -10088.675842406228 -10088.675254729576 Predicted gradient component = 0.5825855769 New energy: -10.1597265487 LBFGS step = 0.002183530 Function value and RMS = -10.1597265487 0.0409916588 after 34 LBFGS steps Eigenvalue % change = 0.004251554 Proposed step size: 0.000847056 D,D2,D3,E+,E-,E = -10.19519 -10.16039 -10.22999 -10088.674677420408 -10088.675842233934 -10088.675254729576 Predicted gradient component = 0.5824067630 New energy: -10.1603912354 LBFGS step = 0.000847056 Function value and RMS = -10.1603912354 0.0174053390 after 35 LBFGS steps Eigenvalue % change = 0.006541940 Proposed step size: 0.000984238 D,D2,D3,E+,E-,E = -10.18774 -10.16078 -10.21470 -10088.674677707255 -10088.675841939636 -10088.675254729576 Predicted gradient component = 0.5821161903 New energy: -10.1607781624 LBFGS step = 0.000984238 Function value and RMS = -10.1607781624 0.0129981635 after 36 LBFGS steps Eigenvalue % change = 0.003808045 Proposed step size: 0.001154320 D,D2,D3,E+,E-,E = -10.21102 -10.16115 -10.26089 -10088.674678082578 -10088.675841587596 -10088.675254729576 Predicted gradient component = 0.5817525089 New energy: -10.1611548678 LBFGS step = 0.001154320 Function value and RMS = -10.1611548678 0.0167834365 after 37 LBFGS steps Eigenvalue % change = 0.003707309 Proposed step size: 0.002310817 D,D2,D3,E+,E-,E = -10.10671 -10.16184 -10.05159 -10088.674678574316 -10088.675840991549 -10088.675254729576 Predicted gradient component = 0.5812086165 New energy: -10.1618374958 LBFGS step = 0.002310817 Function value and RMS = -10.1618374958 0.0199204656 after 38 LBFGS steps Eigenvalue % change = 0.006717564 Proposed step size: 0.004626222 D,D2,D3,E+,E-,E = -10.15048 -10.16066 -10.14031 -10088.674679738469 -10088.675839871168 -10088.675254729576 Predicted gradient component = 0.5800663494 New energy: -10.1606621621 Function increased from -10.1618374958 to -10.1606621621 - reducing step size to 0.0004626222 D,D2,D3,E+,E-,E = -10.12068 -10.16198 -10.07938 -10088.674678666517 -10088.675840913318 -10088.675254729576 Predicted gradient component = 0.5811234005 New energy: -10.1619826664 LBFGS step = 0.000462622 Function value and RMS = -10.1619826664 0.0181939031 after 39 LBFGS steps Eigenvalue % change = 0.001428566 Proposed step size: 0.002562096 D,D2,D3,E+,E-,E = -10.17097 -10.16252 -10.17943 -10088.674679141492 -10088.675840488635 -10088.675254729576 Predicted gradient component = 0.5806735717 New energy: -10.1625184366 LBFGS step = 0.002562096 Function value and RMS = -10.1625184366 0.0123319556 after 40 LBFGS steps Eigenvalue % change = 0.005272023 Proposed step size: 0.001511306 D,D2,D3,E+,E-,E = -10.10578 -10.16287 -10.04869 -10088.674679304473 -10088.675840260461 -10088.675254729576 Predicted gradient component = 0.5804779939 New energy: -10.1628713807 LBFGS step = 0.001511306 Function value and RMS = -10.1628713807 0.0092705538 after 41 LBFGS steps Eigenvalue % change = 0.003472878 Proposed step size: 0.002288181 D,D2,D3,E+,E-,E = -10.10299 -10.16268 -10.04329 -10088.674679595977 -10088.675839966163 -10088.675254729576 Predicted gradient component = 0.5801850930 New energy: -10.1626812809 LBFGS step = 0.002288181 Function value and RMS = -10.1626812809 0.0370351178 after 42 LBFGS steps Eigenvalue % change = 0.001870567 Proposed step size: 0.000913994 D,D2,D3,E+,E-,E = -10.09647 -10.16313 -10.02980 -10088.674679435790 -10088.675840119831 -10088.675254729576 Predicted gradient component = 0.5803420208 New energy: -10.1631324898 LBFGS step = 0.000913994 Function value and RMS = -10.1631324898 0.0057098710 after 43 LBFGS steps Eigenvalue % change = 0.004439664 Proposed step size: 0.000163273 D,D2,D3,E+,E-,E = -10.14769 -10.16316 -10.13222 -10088.674679450691 -10088.675840156153 -10088.675254729576 Predicted gradient component = 0.5803527310 New energy: -10.1631576549 LBFGS step = 0.000163273 Function value and RMS = -10.1631576549 0.0049698926 after 44 LBFGS steps Eigenvalue % change = 0.000247610 Proposed step size: 0.000882561 D,D2,D3,E+,E-,E = -10.14303 -10.16328 -10.12279 -10088.674679484218 -10088.675840117969 -10088.675254729576 Predicted gradient component = 0.5803168751 New energy: -10.1632780265 LBFGS step = 0.000882561 Function value and RMS = -10.1632780265 0.0078973423 after 45 LBFGS steps Eigenvalue % change = 0.001184378 Proposed step size: 0.001125102 D,D2,D3,E+,E-,E = -10.15421 -10.16329 -10.14513 -10088.674679663964 -10088.675839949399 -10088.675254729576 Predicted gradient component = 0.5801427178 New energy: -10.1632907726 LBFGS step = 0.001125102 Function value and RMS = -10.1632907726 0.0163302887 after 46 LBFGS steps Eigenvalue % change = 0.000125413 Proposed step size: 0.000223155 D,D2,D3,E+,E-,E = -10.12161 -10.16338 -10.07985 -10088.674679617397 -10088.675839963369 -10088.675254729576 Predicted gradient component = 0.5801729858 New energy: -10.1633758970 LBFGS step = 0.000223155 Function value and RMS = -10.1633758970 0.0054102775 after 47 LBFGS steps Eigenvalue % change = 0.000837561 Proposed step size: 0.000312387 D,D2,D3,E+,E-,E = -10.13838 -10.16340 -10.11335 -10088.674679669552 -10088.675839927979 -10088.675254729576 Predicted gradient component = 0.5801292136 New energy: -10.1634035473 LBFGS step = 0.000312387 Function value and RMS = -10.1634035473 0.0037092965 after 48 LBFGS steps Eigenvalue % change = 0.000272058 Proposed step size: 0.000527785 D,D2,D3,E+,E-,E = -10.18029 -10.16344 -10.19713 -10088.674679715186 -10088.675839924254 -10088.675254729576 Predicted gradient component = 0.5801045336 New energy: -10.1634398649 LBFGS step = 0.000527785 Function value and RMS = -10.1634398649 0.0046021451 after 49 LBFGS steps Eigenvalue % change = 0.000357335 Proposed step size: 0.000626022 D,D2,D3,E+,E-,E = -10.06667 -10.16349 -9.96984 -10088.674679647200 -10088.675839878619 -10088.675254729576 Predicted gradient component = 0.5801157095 New energy: -10.1634900277 LBFGS step = 0.000626022 Function value and RMS = -10.1634900277 0.0051952028 after 50 LBFGS steps Eigenvalue % change = 0.000493559 Proposed step size: 0.001390006 D,D2,D3,E+,E-,E = -10.09461 -10.16343 -10.02578 -10088.674679606222 -10088.675839947537 -10088.675254729576 Predicted gradient component = 0.5801706575 New energy: -10.1634320979 LBFGS step = 0.001390006 Function value and RMS = -10.1634320979 0.0202810427 after 51 LBFGS steps Eigenvalue % change = 0.000569983 Proposed step size: 0.000443237 D,D2,D3,E+,E-,E = -10.07970 -10.16356 -9.99585 -10088.674679583870 -10088.675839954987 -10088.675254729576 Predicted gradient component = 0.5801855586 New energy: -10.1635571457 LBFGS step = 0.000443237 Function value and RMS = -10.1635571457 0.0036916399 after 52 LBFGS steps Eigenvalue % change = 0.001230355 Proposed step size: 0.000152360 D,D2,D3,E+,E-,E = -10.10019 -10.16357 -10.03682 -10088.674679601565 -10088.675839957781 -10088.675254729576 Predicted gradient component = 0.5801781081 New energy: -10.1635689716 LBFGS step = 0.000152360 Function value and RMS = -10.1635689716 0.0025704513 after 53 LBFGS steps Eigenvalue % change = 0.000116355 Proposed step size: 0.000316867 D,D2,D3,E+,E-,E = -10.16725 -10.16359 -10.17091 -10088.674679568969 -10088.675840057433 -10088.675254729576 Predicted gradient component = 0.5802442320 New energy: -10.1635897512 LBFGS step = 0.000316867 Function value and RMS = -10.1635897512 0.0026910815 after 54 LBFGS steps Eigenvalue % change = 0.000204451 Proposed step size: 0.000353646 D,D2,D3,E+,E-,E = -10.12255 -10.16361 -10.08148 -10088.674679550342 -10088.675840031356 -10088.675254729576 Predicted gradient component = 0.5802405067 New energy: -10.1636086430 LBFGS step = 0.000353646 Function value and RMS = -10.1636086430 0.0031899011 after 55 LBFGS steps Eigenvalue % change = 0.000185877 Proposed step size: 0.000776691 D,D2,D3,E+,E-,E = -10.13372 -10.16361 -10.10384 -10088.674679545686 -10088.675840047188 -10088.675254729576 Predicted gradient component = 0.5802507512 New energy: -10.1636067310 LBFGS step = 0.000776691 Function value and RMS = -10.1636067310 0.0079130308 after 56 LBFGS steps Eigenvalue % change = 0.000018813 Proposed step size: 0.000202859 D,D2,D3,E+,E-,E = -10.08902 -10.16363 -10.01440 -10088.674679491669 -10088.675840056501 -10088.675254729576 Predicted gradient component = 0.5802824162 New energy: -10.1636311761 LBFGS step = 0.000202859 Function value and RMS = -10.1636311761 0.0018444141 after 57 LBFGS steps Eigenvalue % change = 0.000240516 Proposed step size: 0.000067570 D,D2,D3,E+,E-,E = -10.08064 -10.16364 -9.99764 -10088.674679541029 -10088.675839998759 -10088.675254729576 Predicted gradient component = 0.5802288651 New energy: -10.1636350754 LBFGS step = 0.000067570 Function value and RMS = -10.1636350754 0.0016967986 after 58 LBFGS steps Eigenvalue % change = 0.000038366 Proposed step size: 0.000218563 D,D2,D3,E+,E-,E = -10.07318 -10.16364 -9.98273 -10088.674679488875 -10088.675840043463 -10088.675254729576 Predicted gradient component = 0.5802772939 New energy: -10.1636446490 LBFGS step = 0.000218563 Function value and RMS = -10.1636446490 0.0021082623 after 59 LBFGS steps Eigenvalue % change = 0.000094194 Proposed step size: 0.000352450 D,D2,D3,E+,E-,E = -10.12255 -10.16364 -10.08145 -10088.674679473042 -10088.675840108655 -10088.675254729576 Predicted gradient component = 0.5803178065 New energy: -10.1636399966 LBFGS step = 0.000352450 Function value and RMS = -10.1636399966 0.0066525497 after 60 LBFGS steps Eigenvalue % change = 0.000045775 Proposed step size: 0.000082160 D,D2,D3,E+,E-,E = -10.15607 -10.16365 -10.14849 -10088.674679495394 -10088.675840119831 -10088.675254729576 Predicted gradient component = 0.5803122185 New energy: -10.1636533759 LBFGS step = 0.000082160 Function value and RMS = -10.1636533759 0.0014799808 after 61 LBFGS steps Eigenvalue % change = 0.000131639 Proposed step size: 0.000061662 D,D2,D3,E+,E-,E = -10.18122 -10.16366 -10.19878 -10088.674679500051 -10088.675840140320 -10088.675254729576 Predicted gradient component = 0.5803201348 New energy: -10.1636553593 LBFGS step = 0.000061662 Function value and RMS = -10.1636553593 0.0010734972 after 62 LBFGS steps Eigenvalue % change = 0.000019514 Proposed step size: 0.000165958 D,D2,D3,E+,E-,E = -10.17284 -10.16366 -10.18201 -10088.674679507501 -10088.675840124488 -10088.675254729576 Predicted gradient component = 0.5803084932 New energy: -10.1636591181 LBFGS step = 0.000165958 Function value and RMS = -10.1636591181 0.0012884376 after 63 LBFGS steps Eigenvalue % change = 0.000036983 Proposed step size: 0.000169155 D,D2,D3,E+,E-,E = -10.16073 -10.16366 -10.15780 -10088.674679525197 -10088.675840094686 -10088.675254729576 Predicted gradient component = 0.5802847445 New energy: -10.1636630242 LBFGS step = 0.000169155 Function value and RMS = -10.1636630242 0.0014367191 after 64 LBFGS steps Eigenvalue % change = 0.000038432 Proposed step size: 0.000375221 D,D2,D3,E+,E-,E = -10.02941 -10.16366 -9.89517 -10088.674679480493 -10088.675840008073 -10088.675254729576 Predicted gradient component = 0.5802637897 New energy: -10.1636568769 LBFGS step = 0.000375221 Function value and RMS = -10.1636568769 0.0057092417 after 65 LBFGS steps Eigenvalue % change = 0.000060483 Proposed step size: 0.000151127 D,D2,D3,E+,E-,E = -10.08902 -10.16367 -10.01437 -10088.674679501913 -10088.675840046257 -10088.675254729576 Predicted gradient component = 0.5802721716 New energy: -10.1636676827 LBFGS step = 0.000151127 Function value and RMS = -10.1636676827 0.0008713263 after 66 LBFGS steps Eigenvalue % change = 0.000106318 Proposed step size: 0.000030055 D,D2,D3,E+,E-,E = -10.16166 -10.16367 -10.15965 -10088.674679526128 -10088.675840094686 -10088.675254729576 Predicted gradient component = 0.5802842788 New energy: -10.1636683905 LBFGS step = 0.000030055 Function value and RMS = -10.1636683905 0.0007121642 after 67 LBFGS steps Eigenvalue % change = 0.000006964 Proposed step size: 0.000097782 D,D2,D3,E+,E-,E = -10.14583 -10.16367 -10.12799 -10088.674679551274 -10088.675840053707 -10088.675254729576 Predicted gradient component = 0.5802512169 New energy: -10.1636703311 LBFGS step = 0.000097782 Function value and RMS = -10.1636703311 0.0009053316 after 68 LBFGS steps Eigenvalue % change = 0.000019094 Proposed step size: 0.000127686 D,D2,D3,E+,E-,E = -10.17284 -10.16367 -10.18200 -10088.674679602496 -10088.675840029493 -10088.675254729576 Predicted gradient component = 0.5802134983 New energy: -10.1636708900 LBFGS step = 0.000127686 Function value and RMS = -10.1636708900 0.0019483033 after 69 LBFGS steps Eigenvalue % change = 0.000005498 Proposed step size: 0.000039734 D,D2,D3,E+,E-,E = -10.17284 -10.16367 -10.18200 -10088.674679609947 -10088.675840022042 -10088.675254729576 Predicted gradient component = 0.5802060477 New energy: -10.1636722258 LBFGS step = 0.000039734 Function value and RMS = -10.1636722258 0.0006818388 after 70 LBFGS steps Eigenvalue % change = 0.000013143 Proposed step size: 0.000048083 D,D2,D3,E+,E-,E = -10.11975 -10.16367 -10.07583 -10088.674679564312 -10088.675840014592 -10088.675254729576 Predicted gradient component = 0.5802251399 New energy: -10.1636727946 LBFGS step = 0.000048083 Function value and RMS = -10.1636727946 0.0004754798 after 71 LBFGS steps Eigenvalue % change = 0.000005596 Proposed step size: 0.000054929 D,D2,D3,E+,E-,E = -10.09461 -10.16367 -10.02554 -10088.674679549411 -10088.675840004347 -10088.675254729576 Predicted gradient component = 0.5802274682 New energy: -10.1636732082 LBFGS step = 0.000054929 Function value and RMS = -10.1636732082 0.0005800528 after 72 LBFGS steps Eigenvalue % change = 0.000004070 Proposed step size: 0.000075724 D,D2,D3,E+,E-,E = -10.11230 -10.16367 -10.06093 -10088.674679592252 -10088.675839979202 -10088.675254729576 Predicted gradient component = 0.5801934749 New energy: -10.1636739608 LBFGS step = 0.000075724 Function value and RMS = -10.1636739608 0.0006140988 after 73 LBFGS steps Eigenvalue % change = 0.000007404 Proposed step size: 0.000154905 D,D2,D3,E+,E-,E = -10.11416 -10.16367 -10.06465 -10088.674679605290 -10088.675839968026 -10088.675254729576 Predicted gradient component = 0.5801813677 New energy: -10.1636726805 LBFGS step = 0.000154905 Function value and RMS = -10.1636726805 0.0027259166 after 74 LBFGS steps Eigenvalue % change = 0.000012597 Proposed step size: 0.000055169 D,D2,D3,E+,E-,E = -10.12906 -10.16367 -10.09445 -10088.674679598771 -10088.675839989446 -10088.675254729576 Predicted gradient component = 0.5801953375 New energy: -10.1636748827 LBFGS step = 0.000055169 Function value and RMS = -10.1636748827 0.0004312541 after 75 LBFGS steps Eigenvalue % change = 0.000021667 Proposed step size: 0.000015162 D,D2,D3,E+,E-,E = -10.10299 -10.16368 -10.04230 -10088.674679604359 -10088.675839957781 -10088.675254729576 Predicted gradient component = 0.5801767111 New energy: -10.1636750493 LBFGS step = 0.000015162 Function value and RMS = -10.1636750493 0.0003074158 after 76 LBFGS steps Eigenvalue % change = 0.000001640 Proposed step size: 0.000036339 D,D2,D3,E+,E-,E = -10.09461 -10.16368 -10.02554 -10088.674679603428 -10088.675839950331 -10088.675254729576 Predicted gradient component = 0.5801734515 New energy: -10.1636753584 LBFGS step = 0.000036339 Function value and RMS = -10.1636753584 0.0003554355 after 77 LBFGS steps Eigenvalue % change = 0.000003041 Proposed step size: 0.000039649 D,D2,D3,E+,E-,E = -10.11603 -10.16368 -10.06838 -10088.674679609016 -10088.675839966163 -10088.675254729576 Predicted gradient component = 0.5801785737 New energy: -10.1636756165 LBFGS step = 0.000039649 Function value and RMS = -10.1636756165 0.0004120954 after 78 LBFGS steps Eigenvalue % change = 0.000002539 Proposed step size: 0.000103656 D,D2,D3,E+,E-,E = -10.12161 -10.16368 -10.07955 -10088.674679635093 -10088.675839945674 -10088.675254729576 Predicted gradient component = 0.5801552907 New energy: -10.1636754380 LBFGS step = 0.000103656 Function value and RMS = -10.1636754380 0.0012434713 after 79 LBFGS steps Eigenvalue % change = 0.000001756 Proposed step size: 0.000027828 D,D2,D3,E+,E-,E = -10.14676 -10.16368 -10.12984 -10088.674679623917 -10088.675839981996 -10088.675254729576 Predicted gradient component = 0.5801790394 New energy: -10.1636759632 LBFGS step = 0.000027828 Function value and RMS = -10.1636759632 0.0002350162 after 80 LBFGS steps Eigenvalue % change = 0.000005168 Diagonal inverse Hessian elements = 0.0001602093 Reason for termination: Convergence achieved Smallest eigenvalue converged in 80 steps value is -10.163676 overlap 0.707842 EF step uphill of magnitude 0.056894 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.580127 -10.163676 0.056894 0.220000 0.353929 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.6558554489 0.0454052521 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3398359059 ,factor on device: 0.3398359059 ,G norm: 2.9425966551 Proposed step size: 0.2942596655 New energy: -10076.3505798643 Function increased from -10088.6558554489 to -10076.3505798643 - reducing step size to 0.0100000000 New energy: -10088.5590779455 Function increased from -10088.6558554489 to -10088.5590779455 - reducing step size to 0.0010000000 New energy: -10088.6575358780 LBFGS step = 0.001000000 Function value and RMS = -10088.6575358780 0.0160310968 after 1 LBFGS steps Proposed step size: 0.0004942899 New energy: -10088.6579110054 LBFGS step = 0.000494290 Function value and RMS = -10088.6579110054 0.0131059609 after 2 LBFGS steps Proposed step size: 0.0012160795 New energy: -10088.6586384876 LBFGS step = 0.001216080 Function value and RMS = -10088.6586384876 0.0177406908 after 3 LBFGS steps Diagonal inverse Hessian elements = 0.0006572810 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0177508 Beginning of optimization cycle 2. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -2.03960 -2.08204 -1.99716 -10088.658600551076 -10088.658678463660 -10088.658638487570 Predicted gradient component = 0.0389562920 Function value and RMS = -2.0820355396 3.9813117629 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0038756912 ,factor on device: 0.0038756912 ,G norm: 258.0184917502 Proposed step size: 25.8018491750 D,D2,D3,E+,E-,E = -5.03846 -5.02201 -5.05490 -10088.658513595350 -10088.658768418245 -10088.658638487570 Predicted gradient component = 0.1274114475 New energy: -5.0220078796 LBFGS step = 0.100000000 Function value and RMS = -5.0220078796 3.1566918861 after 1 LBFGS steps Eigenvalue % change = 58.541770752 Proposed step size: 0.043207589 D,D2,D3,E+,E-,E = -9.45851 -9.45060 -9.46642 -10088.658553261310 -10088.658733172342 -10088.658638487570 Predicted gradient component = 0.0899555162 New energy: -9.4506038281 LBFGS step = 0.043207589 Function value and RMS = -9.4506038281 0.1860952416 after 2 LBFGS steps Eigenvalue % change = 46.860454940 Proposed step size: 0.002596296 D,D2,D3,E+,E-,E = -9.50880 -9.47740 -9.54020 -10088.658552721143 -10088.658733762801 -10088.658638487570 Predicted gradient component = 0.0905208290 New energy: -9.4774037119 LBFGS step = 0.002596296 Function value and RMS = -9.4774037119 0.1397840732 after 3 LBFGS steps Eigenvalue % change = 0.282776640 Proposed step size: 0.010706747 D,D2,D3,E+,E-,E = -9.54047 -9.53090 -9.55003 -10088.658549380489 -10088.658737135120 -10088.658638487570 Predicted gradient component = 0.0938773155 New energy: -9.5309028316 LBFGS step = 0.010706747 Function value and RMS = -9.5309028316 0.0865430122 after 4 LBFGS steps Eigenvalue % change = 0.561322685 Proposed step size: 0.006727413 D,D2,D3,E+,E-,E = -9.50694 -9.53392 -9.47996 -10088.658546075225 -10088.658740406856 -10088.658638487570 Predicted gradient component = 0.0971658155 New energy: -9.5339179128 LBFGS step = 0.006727413 Function value and RMS = -9.5339179128 0.2021446419 after 5 LBFGS steps Eigenvalue % change = 0.031624787 Proposed step size: 0.001689950 D,D2,D3,E+,E-,E = -9.52091 -9.54764 -9.49418 -10088.658545749262 -10088.658740746789 -10088.658638487570 Predicted gradient component = 0.0974987634 New energy: -9.5476422356 LBFGS step = 0.001689950 Function value and RMS = -9.5476422356 0.0683061800 after 6 LBFGS steps Eigenvalue % change = 0.143745675 Proposed step size: 0.001710184 D,D2,D3,E+,E-,E = -9.50228 -9.55232 -9.45225 -10088.658544844016 -10088.658741633408 -10088.658638487570 Predicted gradient component = 0.0983946957 New energy: -9.5523196768 LBFGS step = 0.001710184 Function value and RMS = -9.5523196768 0.0520748270 after 7 LBFGS steps Eigenvalue % change = 0.048966548 Proposed step size: 0.004044002 D,D2,D3,E+,E-,E = -9.50694 -9.55914 -9.45474 -10088.658542542718 -10088.658743939362 -10088.658638487570 Predicted gradient component = 0.1006983221 New energy: -9.5591448035 LBFGS step = 0.004044002 Function value and RMS = -9.5591448035 0.0691251278 after 8 LBFGS steps Eigenvalue % change = 0.071398925 Proposed step size: 0.006087840 D,D2,D3,E+,E-,E = -9.59169 -9.56789 -9.61549 -10088.658539026044 -10088.658747540787 -10088.658638487570 Predicted gradient component = 0.1042573713 New energy: -9.5678895923 LBFGS step = 0.006087840 Function value and RMS = -9.5678895923 0.0721281517 after 9 LBFGS steps Eigenvalue % change = 0.091397259 Proposed step size: 0.012102929 D,D2,D3,E+,E-,E = -9.54792 -9.56007 -9.53576 -10088.658531759866 -10088.658754763193 -10088.658638487570 Predicted gradient component = 0.1115016639 New energy: -9.5600732413 Function increased from -9.5678895923 to -9.5600732413 - reducing step size to 0.0012102929 D,D2,D3,E+,E-,E = -9.54978 -9.56961 -9.52995 -10088.658538279124 -10088.658748245798 -10088.658638487570 Predicted gradient component = 0.1049833372 New energy: -9.5696115025 LBFGS step = 0.001210293 Function value and RMS = -9.5696115025 0.0692836297 after 10 LBFGS steps Eigenvalue % change = 0.017993523 Proposed step size: 0.008380755 D,D2,D3,E+,E-,E = -9.55909 -9.57739 -9.54080 -10088.658533299342 -10088.658753234893 -10088.658638487570 Predicted gradient component = 0.1099677756 New energy: -9.5773923846 LBFGS step = 0.008380755 Function value and RMS = -9.5773923846 0.0405393101 after 11 LBFGS steps Eigenvalue % change = 0.081242177 Proposed step size: 0.003729492 D,D2,D3,E+,E-,E = -9.54233 -9.58089 -9.50378 -10088.658531353809 -10088.658755163662 -10088.658638487570 Predicted gradient component = 0.1119049266 New energy: -9.5808863897 LBFGS step = 0.003729492 Function value and RMS = -9.5808863897 0.0268809731 after 12 LBFGS steps Eigenvalue % change = 0.036468496 Proposed step size: 0.004092231 D,D2,D3,E+,E-,E = -9.52650 -9.58137 -9.47162 -10088.658529791981 -10088.658756709658 -10088.658638487570 Predicted gradient component = 0.1134588383 New energy: -9.5813747804 LBFGS step = 0.004092231 Function value and RMS = -9.5813747804 0.0687096904 after 13 LBFGS steps Eigenvalue % change = 0.005097292 Proposed step size: 0.001043142 D,D2,D3,E+,E-,E = -9.49018 -9.58305 -9.39731 -10088.658530156128 -10088.658756309189 -10088.658638487570 Predicted gradient component = 0.1130765304 New energy: -9.5830490498 LBFGS step = 0.001043142 Function value and RMS = -9.5830490498 0.0197303530 after 14 LBFGS steps Eigenvalue % change = 0.017471155 Proposed step size: 0.000390090 D,D2,D3,E+,E-,E = -9.55351 -9.58331 -9.52370 -10088.658530305140 -10088.658756223507 -10088.658638487570 Predicted gradient component = 0.1129591838 New energy: -9.5833102435 LBFGS step = 0.000390090 Function value and RMS = -9.5833102435 0.0142905051 after 15 LBFGS steps Eigenvalue % change = 0.002725507 Proposed step size: 0.001209509 D,D2,D3,E+,E-,E = -9.53581 -9.58402 -9.48760 -10088.658530089073 -10088.658756421879 -10088.658638487570 Predicted gradient component = 0.1131664030 New energy: -9.5840235871 LBFGS step = 0.001209509 Function value and RMS = -9.5840235871 0.0122216482 after 16 LBFGS steps Eigenvalue % change = 0.007443049 Proposed step size: 0.002210774 D,D2,D3,E+,E-,E = -9.52836 -9.58462 -9.47211 -10088.658529289067 -10088.658757214434 -10088.658638487570 Predicted gradient component = 0.1139626838 New energy: -9.5846166990 LBFGS step = 0.002210774 Function value and RMS = -9.5846166990 0.0206890480 after 17 LBFGS steps Eigenvalue % change = 0.006188165 Proposed step size: 0.002633781 D,D2,D3,E+,E-,E = -9.51160 -9.58476 -9.43844 -10088.658528233878 -10088.658758252859 -10088.658638487570 Predicted gradient component = 0.1150094904 New energy: -9.5847582181 LBFGS step = 0.002633781 Function value and RMS = -9.5847582181 0.0278069567 after 18 LBFGS steps Eigenvalue % change = 0.001476501 Proposed step size: 0.000609610 D,D2,D3,E+,E-,E = -9.54978 -9.58511 -9.51445 -10088.658528412692 -10088.658758112229 -10088.658638487570 Predicted gradient component = 0.1148497686 New energy: -9.5851091145 LBFGS step = 0.000609610 Function value and RMS = -9.5851091145 0.0081984376 after 19 LBFGS steps Eigenvalue % change = 0.003660849 Proposed step size: 0.000240459 D,D2,D3,E+,E-,E = -9.54326 -9.58520 -9.50133 -10088.658528410830 -10088.658758107573 -10088.658638487570 Predicted gradient component = 0.1148483716 New energy: -9.5851981263 LBFGS step = 0.000240459 Function value and RMS = -9.5851981263 0.0068520125 after 20 LBFGS steps Eigenvalue % change = 0.000928639 Proposed step size: 0.000738375 D,D2,D3,E+,E-,E = -9.58517 -9.58535 -9.58499 -10088.658528361470 -10088.658758198842 -10088.658638487570 Predicted gradient component = 0.1149186864 New energy: -9.5853543560 LBFGS step = 0.000738375 Function value and RMS = -9.5853543560 0.0094181078 after 21 LBFGS steps Eigenvalue % change = 0.001629879 Proposed step size: 0.001190583 D,D2,D3,E+,E-,E = -9.56189 -9.58547 -9.53831 -10088.658528273925 -10088.658758263104 -10088.658638487570 Predicted gradient component = 0.1149945892 New energy: -9.5854666199 LBFGS step = 0.001190583 Function value and RMS = -9.5854666199 0.0177249296 after 22 LBFGS steps Eigenvalue % change = 0.001171188 Proposed step size: 0.000529718 D,D2,D3,E+,E-,E = -9.58331 -9.58562 -9.58099 -10088.658528162166 -10088.658758396283 -10088.658638487570 Predicted gradient component = 0.1151170582 New energy: -9.5856249848 LBFGS step = 0.000529718 Function value and RMS = -9.5856249848 0.0082527649 after 23 LBFGS steps Eigenvalue % change = 0.001652109 Proposed step size: 0.000740617 D,D2,D3,E+,E-,E = -9.54885 -9.58575 -9.51196 -10088.658527964726 -10088.658758559264 -10088.658638487570 Predicted gradient component = 0.1152972691 New energy: -9.5857450012 LBFGS step = 0.000740617 Function value and RMS = -9.5857450012 0.0063886417 after 24 LBFGS steps Eigenvalue % change = 0.001252030 Proposed step size: 0.000767558 D,D2,D3,E+,E-,E = -9.54513 -9.58584 -9.50441 -10088.658527821302 -10088.658758698963 -10088.658638487570 Predicted gradient component = 0.1154388301 New energy: -9.5858395842 LBFGS step = 0.000767558 Function value and RMS = -9.5858395842 0.0075453187 after 25 LBFGS steps Eigenvalue % change = 0.000986695 Proposed step size: 0.001633102 D,D2,D3,E+,E-,E = -9.60566 -9.58584 -9.62548 -10088.658527569845 -10088.658759010956 -10088.658638487570 Predicted gradient component = 0.1157205552 New energy: -9.5858379746 LBFGS step = 0.001633102 Function value and RMS = -9.5858379746 0.0227649597 after 26 LBFGS steps Eigenvalue % change = 0.000016792 Proposed step size: 0.000234378 D,D2,D3,E+,E-,E = -9.55164 -9.58600 -9.51729 -10088.658527576365 -10088.658758950420 -10088.658638487570 Predicted gradient component = 0.1156870276 New energy: -9.5860013615 LBFGS step = 0.000234378 Function value and RMS = -9.5860013615 0.0059064546 after 27 LBFGS steps Eigenvalue % change = 0.001704433 Proposed step size: 0.000164360 D,D2,D3,E+,E-,E = -9.56934 -9.58604 -9.55264 -10088.658527641557 -10088.658758902922 -10088.658638487570 Predicted gradient component = 0.1156306826 New energy: -9.5860379639 LBFGS step = 0.000164360 Function value and RMS = -9.5860379639 0.0041136861 after 28 LBFGS steps Eigenvalue % change = 0.000381830 Proposed step size: 0.000466471 D,D2,D3,E+,E-,E = -9.54885 -9.58609 -9.51161 -10088.658527592197 -10088.658758931793 -10088.658638487570 Predicted gradient component = 0.1156697981 New energy: -9.5860892778 LBFGS step = 0.000466471 Function value and RMS = -9.5860892778 0.0048216033 after 29 LBFGS steps Eigenvalue % change = 0.000535296 Proposed step size: 0.000611314 D,D2,D3,E+,E-,E = -9.53581 -9.58614 -9.48548 -10088.658527558669 -10088.658758952282 -10088.658638487570 Predicted gradient component = 0.1156968065 New energy: -9.5861435621 LBFGS step = 0.000611314 Function value and RMS = -9.5861435621 0.0060715959 after 30 LBFGS steps Eigenvalue % change = 0.000566279 Proposed step size: 0.001178155 D,D2,D3,E+,E-,E = -9.57679 -9.58619 -9.56739 -10088.658527482301 -10088.658759069629 -10088.658638487570 Predicted gradient component = 0.1157936640 New energy: -9.5861851391 LBFGS step = 0.001178155 Function value and RMS = -9.5861851391 0.0075479513 after 31 LBFGS steps Eigenvalue % change = 0.000433718 Proposed step size: 0.000163948 D,D2,D3,E+,E-,E = -9.62429 -9.58622 -9.66235 -10088.658527519554 -10088.658759079874 -10088.658638487570 Predicted gradient component = 0.1157801598 New energy: -9.5862222087 LBFGS step = 0.000163948 Function value and RMS = -9.5862222087 0.0034287483 after 32 LBFGS steps Eigenvalue % change = 0.000386697 Proposed step size: 0.000145063 D,D2,D3,E+,E-,E = -9.60846 -9.58624 -9.63067 -10088.658527486026 -10088.658759097569 -10088.658638487570 Predicted gradient component = 0.1158057712 New energy: -9.5862392877 LBFGS step = 0.000145063 Function value and RMS = -9.5862392877 0.0032023783 after 33 LBFGS steps Eigenvalue % change = 0.000178161 Proposed step size: 0.000314217 D,D2,D3,E+,E-,E = -9.62708 -9.58626 -9.66790 -10088.658527470194 -10088.658759132028 -10088.658638487570 Predicted gradient component = 0.1158309169 New energy: -9.5862591378 LBFGS step = 0.000314217 Function value and RMS = -9.5862591378 0.0031549166 after 34 LBFGS steps Eigenvalue % change = 0.000207069 Proposed step size: 0.000499044 D,D2,D3,E+,E-,E = -9.54978 -9.58626 -9.51330 -10088.658527391963 -10088.658759132959 -10088.658638487570 Predicted gradient component = 0.1158704981 New energy: -9.5862598919 LBFGS step = 0.000499044 Function value and RMS = -9.5862598919 0.0076700189 after 35 LBFGS steps Eigenvalue % change = 0.000007866 Proposed step size: 0.000082484 D,D2,D3,E+,E-,E = -9.55723 -9.58628 -9.52819 -10088.658527403139 -10088.658759129234 -10088.658638487570 Predicted gradient component = 0.1158630475 New energy: -9.5862793682 LBFGS step = 0.000082484 Function value and RMS = -9.5862793682 0.0020754252 after 36 LBFGS steps Eigenvalue % change = 0.000203169 Proposed step size: 0.000059290 D,D2,D3,E+,E-,E = -9.59635 -9.58628 -9.60641 -10088.658527431078 -10088.658759140410 -10088.658638487570 Predicted gradient component = 0.1158546656 New energy: -9.5862835624 LBFGS step = 0.000059290 Function value and RMS = -9.5862835624 0.0016477375 after 37 LBFGS steps Eigenvalue % change = 0.000043753 Proposed step size: 0.000216652 D,D2,D3,E+,E-,E = -9.59169 -9.58629 -9.59709 -10088.658527419902 -10088.658759146929 -10088.658638487570 Predicted gradient component = 0.1158635132 New energy: -9.5862928771 LBFGS step = 0.000216652 Function value and RMS = -9.5862928771 0.0021479296 after 38 LBFGS steps Eigenvalue % change = 0.000097167 Proposed step size: 0.000289123 D,D2,D3,E+,E-,E = -9.60007 -9.58630 -9.61384 -10088.658527367748 -10088.658759207465 -10088.658638487570 Predicted gradient component = 0.1159198582 New energy: -9.5863023854 LBFGS step = 0.000289123 Function value and RMS = -9.5863023854 0.0033070338 after 39 LBFGS steps Eigenvalue % change = 0.000099186 Proposed step size: 0.000356220 D,D2,D3,E+,E-,E = -9.62242 -9.58631 -9.65854 -10088.658527357504 -10088.658759240061 -10088.658638487570 Predicted gradient component = 0.1159412786 New energy: -9.5863120445 LBFGS step = 0.000356220 Function value and RMS = -9.5863120445 0.0022784349 after 40 LBFGS steps Eigenvalue % change = 0.000100759 Proposed step size: 0.000190369 D,D2,D3,E+,E-,E = -9.65875 -9.58632 -9.73117 -10088.658527345397 -10088.658759288490 -10088.658638487570 Predicted gradient component = 0.1159715466 New energy: -9.5863183339 LBFGS step = 0.000190369 Function value and RMS = -9.5863183339 0.0017403028 after 41 LBFGS steps Eigenvalue % change = 0.000065608 Proposed step size: 0.000138547 D,D2,D3,E+,E-,E = -9.63546 -9.58632 -9.68460 -10088.658527323045 -10088.658759287558 -10088.658638487570 Predicted gradient component = 0.1159822568 New energy: -9.5863230798 LBFGS step = 0.000138547 Function value and RMS = -9.5863230798 0.0015652771 after 42 LBFGS steps Eigenvalue % change = 0.000049507 Proposed step size: 0.000099398 D,D2,D3,E+,E-,E = -9.60939 -9.58633 -9.63245 -10088.658527300693 -10088.658759283833 -10088.658638487570 Predicted gradient component = 0.1159915701 New energy: -9.5863262276 LBFGS step = 0.000099398 Function value and RMS = -9.5863262276 0.0014440227 after 43 LBFGS steps Eigenvalue % change = 0.000032836 Proposed step size: 0.000166594 D,D2,D3,E+,E-,E = -9.57027 -9.58633 -9.55421 -10088.658527284861 -10088.658759260550 -10088.658638487570 Predicted gradient component = 0.1159878448 New energy: -9.5863291396 LBFGS step = 0.000166594 Function value and RMS = -9.5863291396 0.0014360754 after 44 LBFGS steps Eigenvalue % change = 0.000030377 Proposed step size: 0.000067877 D,D2,D3,E+,E-,E = -9.63546 -9.58633 -9.68460 -10088.658527330495 -10088.658759280108 -10088.658638487570 Predicted gradient component = 0.1159748062 New energy: -9.5863310636 LBFGS step = 0.000067877 Function value and RMS = -9.5863310636 0.0010315180 after 45 LBFGS steps Eigenvalue % change = 0.000020070 Proposed step size: 0.000075099 D,D2,D3,E+,E-,E = -9.60380 -9.58633 -9.62126 -10088.658527283929 -10088.658759295009 -10088.658638487570 Predicted gradient component = 0.1160055399 New energy: -9.5863326966 LBFGS step = 0.000075099 Function value and RMS = -9.5863326966 0.0009978271 after 46 LBFGS steps Eigenvalue % change = 0.000017035 Proposed step size: 0.000122609 D,D2,D3,E+,E-,E = -9.58145 -9.58633 -9.57656 -10088.658527283929 -10088.658759272657 -10088.658638487570 Predicted gradient component = 0.1159943640 New energy: -9.5863342714 LBFGS step = 0.000122609 Function value and RMS = -9.5863342714 0.0013098284 after 47 LBFGS steps Eigenvalue % change = 0.000016428 Proposed step size: 0.000101069 D,D2,D3,E+,E-,E = -9.57772 -9.58634 -9.56911 -10088.658527274616 -10088.658759278245 -10088.658638487570 Predicted gradient component = 0.1160018146 New energy: -9.5863355785 LBFGS step = 0.000101069 Function value and RMS = -9.5863355785 0.0009839888 after 48 LBFGS steps Eigenvalue % change = 0.000013635 Proposed step size: 0.000030771 D,D2,D3,E+,E-,E = -9.59262 -9.58634 -9.59891 -10088.658527266234 -10088.658759301528 -10088.658638487570 Predicted gradient component = 0.1160176471 New energy: -9.5863363966 LBFGS step = 0.000030771 Function value and RMS = -9.5863363966 0.0007145923 after 49 LBFGS steps Eigenvalue % change = 0.000008535 Proposed step size: 0.000069485 D,D2,D3,E+,E-,E = -9.57679 -9.58634 -9.56724 -10088.658527294174 -10088.658759257756 -10088.658638487570 Predicted gradient component = 0.1159817912 New energy: -9.5863375469 LBFGS step = 0.000069485 Function value and RMS = -9.5863375469 0.0007275601 after 50 LBFGS steps Eigenvalue % change = 0.000011999 Proposed step size: 0.000093692 D,D2,D3,E+,E-,E = -9.57120 -9.58634 -9.55607 -10088.658527241088 -10088.658759305254 -10088.658638487570 Predicted gradient component = 0.1160320826 New energy: -9.5863385664 LBFGS step = 0.000093692 Function value and RMS = -9.5863385664 0.0009757385 after 51 LBFGS steps Eigenvalue % change = 0.000010635 Proposed step size: 0.000124954 D,D2,D3,E+,E-,E = -9.56561 -9.58634 -9.54489 -10088.658527258784 -10088.658759281971 -10088.658638487570 Predicted gradient component = 0.1160115935 New energy: -9.5863396204 LBFGS step = 0.000124954 Function value and RMS = -9.5863396204 0.0007653537 after 52 LBFGS steps Eigenvalue % change = 0.000010995 Proposed step size: 0.000048199 D,D2,D3,E+,E-,E = -9.58424 -9.58634 -9.58214 -10088.658527271822 -10088.658759287558 -10088.658638487570 Predicted gradient component = 0.1160078682 New energy: -9.5863401657 LBFGS step = 0.000048199 Function value and RMS = -9.5863401657 0.0005929296 after 53 LBFGS steps Eigenvalue % change = 0.000005688 Proposed step size: 0.000020245 D,D2,D3,E+,E-,E = -9.59169 -9.58634 -9.59704 -10088.658527268097 -10088.658759298734 -10088.658638487570 Predicted gradient component = 0.1160153188 New energy: -9.5863404948 LBFGS step = 0.000020245 Function value and RMS = -9.5863404948 0.0004457330 after 54 LBFGS steps Eigenvalue % change = 0.000003434 Proposed step size: 0.000032315 D,D2,D3,E+,E-,E = -9.61591 -9.58634 -9.64547 -10088.658527279273 -10088.658759311773 -10088.658638487570 Predicted gradient component = 0.1160162501 New energy: -9.5863407997 LBFGS step = 0.000032315 Function value and RMS = -9.5863407997 0.0003999910 after 55 LBFGS steps Eigenvalue % change = 0.000003180 Proposed step size: 0.000052389 D,D2,D3,E+,E-,E = -9.62615 -9.58634 -9.66596 -10088.658527289517 -10088.658759311773 -10088.658638487570 Predicted gradient component = 0.1160111278 New energy: -9.5863410763 LBFGS step = 0.000052389 Function value and RMS = -9.5863410763 0.0006357825 after 56 LBFGS steps Eigenvalue % change = 0.000002886 Proposed step size: 0.000019504 D,D2,D3,E+,E-,E = -9.61497 -9.58634 -9.64361 -10088.658527266234 -10088.658759323880 -10088.658638487570 Predicted gradient component = 0.1160288230 New energy: -9.5863412926 LBFGS step = 0.000019504 Function value and RMS = -9.5863412926 0.0003220304 after 57 LBFGS steps Eigenvalue % change = 0.000002256 Proposed step size: 0.000023324 D,D2,D3,E+,E-,E = -9.60194 -9.58634 -9.61753 -10088.658527265303 -10088.658759311773 -10088.658638487570 Predicted gradient component = 0.1160232350 New energy: -9.5863414589 LBFGS step = 0.000023324 Function value and RMS = -9.5863414589 0.0002743774 after 58 LBFGS steps Eigenvalue % change = 0.000001734 Diagonal inverse Hessian elements = 0.0003901898 Reason for termination: Convergence achieved Smallest eigenvalue converged in 58 steps value is -9.586341 overlap 0.997342 EF step uphill of magnitude 0.012094 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.115953 -9.586341 0.012094 0.242000 0.018300 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.6579308249 0.0157725500 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0037376377 New energy: -10088.6596598476 LBFGS step = 0.003737638 Function value and RMS = -10088.6596598476 0.0267507578 after 1 LBFGS steps Proposed step size: 0.0056039382 New energy: -10088.6618941063 LBFGS step = 0.005603938 Function value and RMS = -10088.6618941063 0.0302861057 after 2 LBFGS steps Proposed step size: 0.0145970837 New energy: -10088.6576087615 Function increased from -10088.6618941063 to -10088.6576087615 - reducing step size to 0.0014597084 New energy: -10088.6624948401 LBFGS step = 0.001459708 Function value and RMS = -10088.6624948401 0.0314504982 after 3 LBFGS steps Diagonal inverse Hessian elements = 0.0004161628 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0314505 Beginning of optimization cycle 3. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -9.58890 -9.55121 -9.62659 -10088.662503320724 -10088.662495948374 -10088.662494840100 Predicted gradient component = -0.0036861748 Function value and RMS = -9.5512061426 0.8116228031 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0190117071 ,factor on device: 0.0190117071 ,G norm: 52.5991693172 Proposed step size: 5.2599169317 D,D2,D3,E+,E-,E = 7.94232 8.00889 7.87575 -10088.662325179204 -10088.662656558678 -10088.662494840100 Predicted gradient component = 0.1656897366 New energy: 8.0088921274 Function increased from -9.5512061426 to 8.0088921274 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -9.90275 -9.84721 -9.95829 -10088.662486455403 -10088.662513127550 -10088.662494840100 Predicted gradient component = 0.0133360736 New energy: -9.8472110480 LBFGS step = 0.010000000 Function value and RMS = -9.8472110480 0.1241683289 after 1 LBFGS steps Eigenvalue % change = 3.005977063 Proposed step size: 0.001918512 D,D2,D3,E+,E-,E = -9.87109 -9.85604 -9.88613 -10088.662484223954 -10088.662515327334 -10088.662494840100 Predicted gradient component = 0.0155516900 New energy: -9.8560440502 LBFGS step = 0.001918512 Function value and RMS = -9.8560440502 0.0379687881 after 2 LBFGS steps Eigenvalue % change = 0.089620157 Proposed step size: 0.000790963 D,D2,D3,E+,E-,E = -9.86457 -9.85750 -9.87164 -10088.662484342232 -10088.662515202537 -10088.662494840100 Predicted gradient component = 0.0154301524 New energy: -9.8574968870 LBFGS step = 0.000790963 Function value and RMS = -9.8574968870 0.0277747531 after 3 LBFGS steps Eigenvalue % change = 0.014738395 Proposed step size: 0.001661378 D,D2,D3,E+,E-,E = -9.85991 -9.85923 -9.86060 -10088.662485186942 -10088.662514353171 -10088.662494840100 Predicted gradient component = 0.0145831145 New energy: -9.8592265499 LBFGS step = 0.001661378 Function value and RMS = -9.8592265499 0.0210971982 after 4 LBFGS steps Eigenvalue % change = 0.017543596 Proposed step size: 0.001646324 D,D2,D3,E+,E-,E = -9.86364 -9.85936 -9.86792 -10088.662485667504 -10088.662513876334 -10088.662494840100 Predicted gradient component = 0.0141044147 New energy: -9.8593567790 LBFGS step = 0.001646324 Function value and RMS = -9.8593567790 0.0476700265 after 5 LBFGS steps Eigenvalue % change = 0.001320868 Proposed step size: 0.000435072 D,D2,D3,E+,E-,E = -9.90275 -9.86011 -9.94539 -10088.662485902198 -10088.662513680756 -10088.662494840100 Predicted gradient component = 0.0138892792 New energy: -9.8601124276 LBFGS step = 0.000435072 Function value and RMS = -9.8601124276 0.0127049769 after 6 LBFGS steps Eigenvalue % change = 0.007663691 Proposed step size: 0.000247948 D,D2,D3,E+,E-,E = -9.88226 -9.86026 -9.90427 -10088.662485859357 -10088.662513703108 -10088.662494840100 Predicted gradient component = 0.0139218755 New energy: -9.8602597833 LBFGS step = 0.000247948 Function value and RMS = -9.8602597833 0.0096403277 after 7 LBFGS steps Eigenvalue % change = 0.001494441 Proposed step size: 0.000755511 D,D2,D3,E+,E-,E = -9.89623 -9.86052 -9.93194 -10088.662485672161 -10088.662513904274 -10088.662494840100 Predicted gradient component = 0.0141160563 New energy: -9.8605240793 LBFGS step = 0.000755511 Function value and RMS = -9.8605240793 0.0122039034 after 8 LBFGS steps Eigenvalue % change = 0.002680344 Proposed step size: 0.001105397 D,D2,D3,E+,E-,E = -9.88971 -9.86081 -9.91862 -10088.662485327572 -10088.662514242344 -10088.662494840100 Predicted gradient component = 0.0144573860 New energy: -9.8608131987 LBFGS step = 0.001105397 Function value and RMS = -9.8608131987 0.0150913737 after 9 LBFGS steps Eigenvalue % change = 0.002932004 Proposed step size: 0.001841546 D,D2,D3,E+,E-,E = -9.87668 -9.86095 -9.89240 -10088.662484704517 -10088.662514852360 -10088.662494840100 Predicted gradient component = 0.0150739215 New energy: -9.8609475656 LBFGS step = 0.001841546 Function value and RMS = -9.8609475656 0.0214060946 after 10 LBFGS steps Eigenvalue % change = 0.001362617 Proposed step size: 0.000301746 D,D2,D3,E+,E-,E = -9.87854 -9.86116 -9.89591 -10088.662484731525 -10088.662514827214 -10088.662494840100 Predicted gradient component = 0.0150478445 New energy: -9.8611621339 LBFGS step = 0.000301746 Function value and RMS = -9.8611621339 0.0070708811 after 11 LBFGS steps Eigenvalue % change = 0.002175893 Proposed step size: 0.000229865 D,D2,D3,E+,E-,E = -9.89623 -9.86123 -9.93123 -10088.662484716624 -10088.662514859810 -10088.662494840100 Predicted gradient component = 0.0150715932 New energy: -9.8612344956 LBFGS step = 0.000229865 Function value and RMS = -9.8612344956 0.0065887426 after 12 LBFGS steps Eigenvalue % change = 0.000733799 Proposed step size: 0.000495223 D,D2,D3,E+,E-,E = -9.91672 -9.86133 -9.97212 -10088.662484641187 -10088.662514955737 -10088.662494840100 Predicted gradient component = 0.0151572749 New energy: -9.8613259571 LBFGS step = 0.000495223 Function value and RMS = -9.8613259571 0.0073577797 after 13 LBFGS steps Eigenvalue % change = 0.000927477 Proposed step size: 0.000941874 D,D2,D3,E+,E-,E = -9.91579 -9.86136 -9.97022 -10088.662484406494 -10088.662515189499 -10088.662494840100 Predicted gradient component = 0.0153915025 New energy: -9.8613624714 LBFGS step = 0.000941874 Function value and RMS = -9.8613624714 0.0167074005 after 14 LBFGS steps Eigenvalue % change = 0.000370276 Proposed step size: 0.000308422 D,D2,D3,E+,E-,E = -9.91486 -9.86145 -9.96827 -10088.662484356202 -10088.662515238859 -10088.662494840100 Predicted gradient component = 0.0154413283 New energy: -9.8614522544 LBFGS step = 0.000308422 Function value and RMS = -9.8614522544 0.0043198888 after 15 LBFGS steps Eigenvalue % change = 0.000910444 Proposed step size: 0.000108424 D,D2,D3,E+,E-,E = -9.90462 -9.86147 -9.94776 -10088.662484331988 -10088.662515252829 -10088.662494840100 Predicted gradient component = 0.0154604204 New energy: -9.8614710124 LBFGS step = 0.000108424 Function value and RMS = -9.8614710124 0.0031885421 after 16 LBFGS steps Eigenvalue % change = 0.000190215 Proposed step size: 0.000271425 D,D2,D3,E+,E-,E = -9.97540 -9.86150 -10.08929 -10088.662484295666 -10088.662515359931 -10088.662494840100 Predicted gradient component = 0.0155321322 New energy: -9.8614973221 LBFGS step = 0.000271425 Function value and RMS = -9.8614973221 0.0039490774 after 17 LBFGS steps Eigenvalue % change = 0.000266792 Proposed step size: 0.000371666 D,D2,D3,E+,E-,E = -9.93256 -9.86153 -10.00358 -10088.662484191358 -10088.662515421398 -10088.662494840100 Predicted gradient component = 0.0156150199 New energy: -9.8615279307 LBFGS step = 0.000371666 Function value and RMS = -9.8615279307 0.0041671012 after 18 LBFGS steps Eigenvalue % change = 0.000310384 Proposed step size: 0.000805944 D,D2,D3,E+,E-,E = -9.90648 -9.86148 -9.95147 -10088.662484038621 -10088.662515548058 -10088.662494840100 Predicted gradient component = 0.0157547183 New energy: -9.8614825033 LBFGS step = 0.000805944 Function value and RMS = -9.8614825033 0.0158730314 after 19 LBFGS steps Eigenvalue % change = 0.000460654 Proposed step size: 0.000262422 D,D2,D3,E+,E-,E = -9.93814 -9.86156 -10.01473 -10088.662484044209 -10088.662515574135 -10088.662494840100 Predicted gradient component = 0.0157649629 New energy: -9.8615612988 LBFGS step = 0.000262422 Function value and RMS = -9.8615612988 0.0024694248 after 20 LBFGS steps Eigenvalue % change = 0.000799016 Proposed step size: 0.000048085 D,D2,D3,E+,E-,E = -9.88599 -9.86157 -9.91041 -10088.662484023720 -10088.662515542470 -10088.662494840100 Predicted gradient component = 0.0157593749 New energy: -9.8615668958 LBFGS step = 0.000048085 Function value and RMS = -9.8615668958 0.0019517014 after 21 LBFGS steps Eigenvalue % change = 0.000056755 Proposed step size: 0.000214910 D,D2,D3,E+,E-,E = -9.90834 -9.86158 -9.95510 -10088.662484030239 -10088.662515558302 -10088.662494840100 Predicted gradient component = 0.0157640316 New energy: -9.8615806309 LBFGS step = 0.000214910 Function value and RMS = -9.8615806309 0.0025718157 after 22 LBFGS steps Eigenvalue % change = 0.000139279 Proposed step size: 0.000293461 D,D2,D3,E+,E-,E = -9.89251 -9.86160 -9.92342 -10088.662483989261 -10088.662515583448 -10088.662494840100 Predicted gradient component = 0.0157970935 New energy: -9.8615955858 LBFGS step = 0.000293461 Function value and RMS = -9.8615955858 0.0030596772 after 23 LBFGS steps Eigenvalue % change = 0.000151647 Proposed step size: 0.000920937 D,D2,D3,E+,E-,E = -9.85153 -9.86159 -9.84147 -10088.662483896129 -10088.662515635602 -10088.662494840100 Predicted gradient component = 0.0158697367 New energy: -9.8615924714 LBFGS step = 0.000920937 Function value and RMS = -9.8615924714 0.0098287676 after 24 LBFGS steps Eigenvalue % change = 0.000031581 Proposed step size: 0.000107554 D,D2,D3,E+,E-,E = -9.91859 -9.86163 -9.97554 -10088.662483917549 -10088.662515681237 -10088.662494840100 Predicted gradient component = 0.0158818439 New energy: -9.8616284345 LBFGS step = 0.000107554 Function value and RMS = -9.8616284345 0.0024398404 after 25 LBFGS steps Eigenvalue % change = 0.000364677 Proposed step size: 0.000079982 D,D2,D3,E+,E-,E = -9.90927 -9.86164 -9.95691 -10088.662483908236 -10088.662515681237 -10088.662494840100 Predicted gradient component = 0.0158865005 New energy: -9.8616359873 LBFGS step = 0.000079982 Function value and RMS = -9.8616359873 0.0018790527 after 26 LBFGS steps Eigenvalue % change = 0.000076587 Proposed step size: 0.000278130 D,D2,D3,E+,E-,E = -9.95304 -9.86165 -10.04444 -10088.662483899854 -10088.662515733391 -10088.662494840100 Predicted gradient component = 0.0159167685 New energy: -9.8616464975 LBFGS step = 0.000278130 Function value and RMS = -9.8616464975 0.0022547383 after 27 LBFGS steps Eigenvalue % change = 0.000106577 Proposed step size: 0.000372931 D,D2,D3,E+,E-,E = -9.89717 -9.86165 -9.93268 -10088.662483883090 -10088.662515694275 -10088.662494840100 Predicted gradient component = 0.0159055926 New energy: -9.8616486257 LBFGS step = 0.000372931 Function value and RMS = -9.8616486257 0.0054982171 after 28 LBFGS steps Eigenvalue % change = 0.000021581 Proposed step size: 0.000069255 D,D2,D3,E+,E-,E = -9.88226 -9.86166 -9.90287 -10088.662483854219 -10088.662515708245 -10088.662494840100 Predicted gradient component = 0.0159270130 New energy: -9.8616580325 LBFGS step = 0.000069255 Function value and RMS = -9.8616580325 0.0017616841 after 29 LBFGS steps Eigenvalue % change = 0.000095388 Proposed step size: 0.000070271 D,D2,D3,E+,E-,E = -9.94932 -9.86166 -10.03698 -10088.662483896129 -10088.662515733391 -10088.662494840100 Predicted gradient component = 0.0159186311 New energy: -9.8616611245 LBFGS step = 0.000070271 Function value and RMS = -9.8616611245 0.0010970050 after 30 LBFGS steps Eigenvalue % change = 0.000031354 Proposed step size: 0.000115361 D,D2,D3,E+,E-,E = -9.90555 -9.86166 -9.94943 -10088.662483854219 -10088.662515731528 -10088.662494840100 Predicted gradient component = 0.0159386545 New energy: -9.8616639840 LBFGS step = 0.000115361 Function value and RMS = -9.8616639840 0.0013408392 after 31 LBFGS steps Eigenvalue % change = 0.000028996 Proposed step size: 0.000140994 D,D2,D3,E+,E-,E = -9.94280 -9.86167 -10.02393 -10088.662483849563 -10088.662515773438 -10088.662494840100 Predicted gradient component = 0.0159619376 New energy: -9.8616676544 LBFGS step = 0.000140994 Function value and RMS = -9.8616676544 0.0013131474 after 32 LBFGS steps Eigenvalue % change = 0.000037218 Proposed step size: 0.000337704 D,D2,D3,E+,E-,E = -9.91300 -9.86167 -9.96433 -10088.662483852357 -10088.662515740842 -10088.662494840100 Predicted gradient component = 0.0159442425 New energy: -9.8616666052 LBFGS step = 0.000337704 Function value and RMS = -9.8616666052 0.0049434248 after 33 LBFGS steps Eigenvalue % change = 0.000010638 Proposed step size: 0.000045837 D,D2,D3,E+,E-,E = -9.93442 -9.86167 -10.00716 -10088.662483825348 -10088.662515789270 -10088.662494840100 Predicted gradient component = 0.0159819610 New energy: -9.8616739174 LBFGS step = 0.000045837 Function value and RMS = -9.8616739174 0.0008802145 after 34 LBFGS steps Eigenvalue % change = 0.000074147 Proposed step size: 0.000027910 D,D2,D3,E+,E-,E = -9.90182 -9.86167 -9.94197 -10088.662483828142 -10088.662515753880 -10088.662494840100 Predicted gradient component = 0.0159628689 New energy: -9.8616747500 LBFGS step = 0.000027910 Function value and RMS = -9.8616747500 0.0005800409 after 35 LBFGS steps Eigenvalue % change = 0.000008442 Proposed step size: 0.000073194 D,D2,D3,E+,E-,E = -9.86457 -9.86168 -9.86746 -10088.662483829074 -10088.662515715696 -10088.662494840100 Predicted gradient component = 0.0159433112 New energy: -9.8616759019 LBFGS step = 0.000073194 Function value and RMS = -9.8616759019 0.0005910258 after 36 LBFGS steps Eigenvalue % change = 0.000011681 Proposed step size: 0.000077720 D,D2,D3,E+,E-,E = -9.89065 -9.86168 -9.91961 -10088.662483830936 -10088.662515739910 -10088.662494840100 Predicted gradient component = 0.0159544870 New energy: -9.8616769698 LBFGS step = 0.000077720 Function value and RMS = -9.8616769698 0.0009713689 after 37 LBFGS steps Eigenvalue % change = 0.000010830 Proposed step size: 0.000130493 D,D2,D3,E+,E-,E = -9.86364 -9.86168 -9.86560 -10088.662483825348 -10088.662515718490 -10088.662494840100 Predicted gradient component = 0.0159465708 New energy: -9.8616778907 LBFGS step = 0.000130493 Function value and RMS = -9.8616778907 0.0007896523 after 38 LBFGS steps Eigenvalue % change = 0.000009337 Proposed step size: 0.000030677 D,D2,D3,E+,E-,E = -9.89810 -9.86168 -9.93451 -10088.662483830936 -10088.662515747361 -10088.662494840100 Predicted gradient component = 0.0159582123 New energy: -9.8616784778 LBFGS step = 0.000030677 Function value and RMS = -9.8616784778 0.0004679179 after 39 LBFGS steps Eigenvalue % change = 0.000005954 Proposed step size: 0.000037259 D,D2,D3,E+,E-,E = -9.91393 -9.86168 -9.96618 -10088.662483846769 -10088.662515747361 -10088.662494840100 Predicted gradient component = 0.0159502961 New energy: -9.8616789614 LBFGS step = 0.000037259 Function value and RMS = -9.8616789614 0.0005011281 after 40 LBFGS steps Eigenvalue % change = 0.000004904 Proposed step size: 0.000062950 D,D2,D3,E+,E-,E = -9.96608 -9.86168 -10.07049 -10088.662483835593 -10088.662515810691 -10088.662494840100 Predicted gradient component = 0.0159875490 New energy: -9.8616794428 LBFGS step = 0.000062950 Function value and RMS = -9.8616794428 0.0007990838 after 41 LBFGS steps Eigenvalue % change = 0.000004881 Proposed step size: 0.000060061 D,D2,D3,E+,E-,E = -9.95025 -9.86168 -10.03882 -10088.662483841181 -10088.662515789270 -10088.662494840100 Predicted gradient component = 0.0159740448 New energy: -9.8616799445 LBFGS step = 0.000060061 Function value and RMS = -9.8616799445 0.0004420945 after 42 LBFGS steps Eigenvalue % change = 0.000005087 Proposed step size: 0.000044806 D,D2,D3,E+,E-,E = -9.92883 -9.86168 -9.99598 -10088.662483834662 -10088.662515774369 -10088.662494840100 Predicted gradient component = 0.0159698538 New energy: -9.8616801760 LBFGS step = 0.000044806 Function value and RMS = -9.8616801760 0.0003667901 after 43 LBFGS steps Eigenvalue % change = 0.000002348 Proposed step size: 0.000030263 D,D2,D3,E+,E-,E = -9.89158 -9.86168 -9.92147 -10088.662483814172 -10088.662515757605 -10088.662494840100 Predicted gradient component = 0.0159717165 New energy: -9.8616803372 LBFGS step = 0.000030263 Function value and RMS = -9.8616803372 0.0003852406 after 44 LBFGS steps Eigenvalue % change = 0.000001634 Proposed step size: 0.000018222 D,D2,D3,E+,E-,E = -9.91020 -9.86168 -9.95873 -10088.662483816035 -10088.662515774369 -10088.662494840100 Predicted gradient component = 0.0159791671 New energy: -9.8616804941 LBFGS step = 0.000018222 Function value and RMS = -9.8616804941 0.0003022018 after 45 LBFGS steps Eigenvalue % change = 0.000001592 Proposed step size: 0.000050806 D,D2,D3,E+,E-,E = -9.92231 -9.86168 -9.98294 -10088.662483818829 -10088.662515783682 -10088.662494840100 Predicted gradient component = 0.0159824267 New energy: -9.8616807422 LBFGS step = 0.000050806 Function value and RMS = -9.8616807422 0.0003459818 after 46 LBFGS steps Eigenvalue % change = 0.000002516 Proposed step size: 0.000046082 D,D2,D3,E+,E-,E = -9.94653 -9.86168 -10.03137 -10088.662483825348 -10088.662515801378 -10088.662494840100 Predicted gradient component = 0.0159880146 New energy: -9.8616806709 LBFGS step = 0.000046082 Function value and RMS = -9.8616806709 0.0008261245 after 47 LBFGS steps Eigenvalue % change = 0.000000723 Proposed step size: 0.000017977 D,D2,D3,E+,E-,E = -9.90741 -9.86168 -9.95314 -10088.662483819760 -10088.662515767850 -10088.662494840100 Predicted gradient component = 0.0159740448 New energy: -9.8616808755 LBFGS step = 0.000017977 Function value and RMS = -9.8616808755 0.0002100714 after 48 LBFGS steps Eigenvalue % change = 0.000002074 Diagonal inverse Hessian elements = 0.0001679224 Reason for termination: Convergence achieved Smallest eigenvalue converged in 48 steps value is -9.861681 overlap 0.999884 EF step uphill of magnitude 0.001620 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.015976 -9.861681 0.001620 0.266200 0.000462 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.6624818882 0.0314114943 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0111106609 New energy: -10088.6656559203 LBFGS step = 0.011110661 Function value and RMS = -10088.6656559203 0.0220073713 after 1 LBFGS steps Proposed step size: 0.0067937504 New energy: -10088.6653562114 Function increased from -10088.6656559203 to -10088.6653562114 - reducing step size to 0.0006793750 New energy: -10088.6659257160 LBFGS step = 0.000679375 Function value and RMS = -10088.6659257160 0.0205917164 after 2 LBFGS steps Proposed step size: 0.0053767831 New energy: -10088.6673431806 LBFGS step = 0.005376783 Function value and RMS = -10088.6673431806 0.0108897608 after 3 LBFGS steps Diagonal inverse Hessian elements = 0.0013543203 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0108898 Beginning of optimization cycle 4. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -8.17142 -8.16496 -8.17788 -10088.667345610447 -10088.667348922230 -10088.667343180627 Predicted gradient component = 0.0016558915 Function value and RMS = -8.1649641182 0.0878008915 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1757423498 ,factor on device: 0.1757423498 ,G norm: 5.6901481118 Proposed step size: 0.5690148112 D,D2,D3,E+,E-,E = 9.48831 9.56483 9.41180 -10088.667319245636 -10088.667357627302 -10088.667343180627 Predicted gradient component = 0.0191908330 New energy: 9.5648276064 Function increased from -8.1649641182 to 9.5648276064 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -8.09506 -8.03712 -8.15299 -10088.667343785986 -10088.667350670323 -10088.667343180627 Predicted gradient component = 0.0034421682 New energy: -8.0371241636 Function increased from -8.1649641182 to -8.0371241636 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -8.17981 -8.16881 -8.19080 -10088.667345440947 -10088.667349100113 -10088.667343180627 Predicted gradient component = 0.0018295832 New energy: -8.1688073675 LBFGS step = 0.001000000 Function value and RMS = -8.1688073675 0.0416336336 after 1 LBFGS steps Eigenvalue % change = 0.047047863 Proposed step size: 0.001037614 D,D2,D3,E+,E-,E = -8.18912 -8.17097 -8.20727 -10088.667345403694 -10088.667349146679 -10088.667343180627 Predicted gradient component = 0.0018714927 New energy: -8.1709735335 LBFGS step = 0.001037614 Function value and RMS = -8.1709735335 0.0396795489 after 2 LBFGS steps Eigenvalue % change = 0.026510501 Proposed step size: 0.002531819 D,D2,D3,E+,E-,E = -8.22265 -8.17493 -8.27037 -10088.667345538735 -10088.667349045165 -10088.667343180627 Predicted gradient component = 0.0017532147 New energy: -8.1749253205 LBFGS step = 0.002531819 Function value and RMS = -8.1749253205 0.0572661460 after 3 LBFGS steps Eigenvalue % change = 0.048340343 Proposed step size: 0.004809327 D,D2,D3,E+,E-,E = -8.28132 -8.18069 -8.38195 -10088.667345970869 -10088.667348671705 -10088.667343180627 Predicted gradient component = 0.0013504177 New energy: -8.1806874729 LBFGS step = 0.004809327 Function value and RMS = -8.1806874729 0.0630798564 after 4 LBFGS steps Eigenvalue % change = 0.070436042 Proposed step size: 0.007766499 D,D2,D3,E+,E-,E = -8.15559 -8.17774 -8.13344 -10088.667346820235 -10088.667347696610 -10088.667343180627 Predicted gradient component = 0.0004381873 New energy: -8.1777392982 Function increased from -8.1806874729 to -8.1777392982 - reducing step size to 0.0007766499 D,D2,D3,E+,E-,E = -8.27387 -8.18165 -8.36609 -10088.667346077040 -10088.667348558083 -10088.667343180627 Predicted gradient component = 0.0012405217 New energy: -8.1816482194 LBFGS step = 0.000776650 Function value and RMS = -8.1816482194 0.0609599105 after 5 LBFGS steps Eigenvalue % change = 0.011742701 Proposed step size: 0.006399314 D,D2,D3,E+,E-,E = -8.21799 -8.18677 -8.24921 -10088.667346811853 -10088.667347767390 -10088.667343180627 Predicted gradient component = 0.0004777685 New energy: -8.1867729019 LBFGS step = 0.006399314 Function value and RMS = -8.1867729019 0.0373620260 after 6 LBFGS steps Eigenvalue % change = 0.062597101 Proposed step size: 0.003260198 D,D2,D3,E+,E-,E = -8.27108 -8.18911 -8.35304 -10088.667347135022 -10088.667347497307 -10088.667343180627 Predicted gradient component = 0.0001811422 New energy: -8.1891070674 LBFGS step = 0.003260198 Function value and RMS = -8.1891070674 0.0326906171 after 7 LBFGS steps Eigenvalue % change = 0.028503296 Proposed step size: 0.003848812 D,D2,D3,E+,E-,E = -8.23569 -8.19091 -8.28046 -10088.667347424664 -10088.667347172275 -10088.667343180627 Predicted gradient component = -0.0001261942 New energy: -8.1909060596 LBFGS step = 0.003848812 Function value and RMS = -8.1909060596 0.0381588387 after 8 LBFGS steps Eigenvalue % change = 0.021963287 Proposed step size: 0.001413902 D,D2,D3,E+,E-,E = -8.28784 -8.19182 -8.38385 -10088.667347377166 -10088.667347271927 -10088.667343180627 Predicted gradient component = -0.0000526197 New energy: -8.1918243242 LBFGS step = 0.001413902 Function value and RMS = -8.1918243242 0.0263856054 after 9 LBFGS steps Eigenvalue % change = 0.011209525 Proposed step size: 0.001004919 D,D2,D3,E+,E-,E = -8.22358 -8.19245 -8.25471 -10088.667347301729 -10088.667347283103 -10088.667343180627 Predicted gradient component = -0.0000093132 New energy: -8.1924453505 LBFGS step = 0.001004919 Function value and RMS = -8.1924453505 0.0172700398 after 10 LBFGS steps Eigenvalue % change = 0.007580475 Proposed step size: 0.001805718 D,D2,D3,E+,E-,E = -8.22172 -8.19311 -8.25032 -10088.667347187176 -10088.667347395793 -10088.667343180627 Predicted gradient component = 0.0001043081 New energy: -8.1931098900 LBFGS step = 0.001805718 Function value and RMS = -8.1931098900 0.0211219296 after 11 LBFGS steps Eigenvalue % change = 0.008110955 Proposed step size: 0.002021931 D,D2,D3,E+,E-,E = -8.24407 -8.19368 -8.29445 -10088.667347149923 -10088.667347455397 -10088.667343180627 Predicted gradient component = 0.0001527369 New energy: -8.1936813396 LBFGS step = 0.002021931 Function value and RMS = -8.1936813396 0.0260745266 after 12 LBFGS steps Eigenvalue % change = 0.006974272 Proposed step size: 0.002095228 D,D2,D3,E+,E-,E = -8.23569 -8.19436 -8.27701 -10088.667347072624 -10088.667347524315 -10088.667343180627 Predicted gradient component = 0.0002258457 New energy: -8.1943570100 LBFGS step = 0.002095228 Function value and RMS = -8.1943570100 0.0210688883 after 13 LBFGS steps Eigenvalue % change = 0.008245557 Proposed step size: 0.002539280 D,D2,D3,E+,E-,E = -8.17981 -8.19497 -8.16464 -10088.667346981354 -10088.667347559705 -10088.667343180627 Predicted gradient component = 0.0002891757 New energy: -8.1949681831 LBFGS step = 0.002539280 Function value and RMS = -8.1949681831 0.0228400733 after 14 LBFGS steps Eigenvalue % change = 0.007457908 Proposed step size: 0.001311953 D,D2,D3,E+,E-,E = -8.28225 -8.19526 -8.36924 -10088.667346994393 -10088.667347649112 -10088.667343180627 Predicted gradient component = 0.0003273599 New energy: -8.1952634524 LBFGS step = 0.001311953 Function value and RMS = -8.1952634524 0.0187302981 after 15 LBFGS steps Eigenvalue % change = 0.003602926 Proposed step size: 0.000508092 D,D2,D3,E+,E-,E = -8.26456 -8.19545 -8.33367 -10088.667346993461 -10088.667347632349 -10088.667343180627 Predicted gradient component = 0.0003194436 New energy: -8.1954478230 LBFGS step = 0.000508092 Function value and RMS = -8.1954478230 0.0107843803 after 16 LBFGS steps Eigenvalue % change = 0.002249671 Proposed step size: 0.000540159 D,D2,D3,E+,E-,E = -8.26363 -8.19564 -8.33161 -10088.667347009294 -10088.667347615585 -10088.667343180627 Predicted gradient component = 0.0003031455 New energy: -8.1956382088 LBFGS step = 0.000540159 Function value and RMS = -8.1956382088 0.0092530960 after 17 LBFGS steps Eigenvalue % change = 0.002323014 Proposed step size: 0.001089532 D,D2,D3,E+,E-,E = -8.27760 -8.19587 -8.35932 -10088.667347045615 -10088.667347593233 -10088.667343180627 Predicted gradient component = 0.0002738088 New energy: -8.1958684414 LBFGS step = 0.001089532 Function value and RMS = -8.1958684414 0.0113140012 after 18 LBFGS steps Eigenvalue % change = 0.002809130 Proposed step size: 0.002108931 D,D2,D3,E+,E-,E = -8.25431 -8.19606 -8.31257 -10088.667347209528 -10088.667347406037 -10088.667343180627 Predicted gradient component = 0.0000982545 New energy: -8.1960585360 LBFGS step = 0.002108931 Function value and RMS = -8.1960585360 0.0212970238 after 19 LBFGS steps Eigenvalue % change = 0.002319342 Proposed step size: 0.001203377 D,D2,D3,E+,E-,E = -8.21892 -8.19629 -8.24156 -10088.667347211391 -10088.667347368784 -10088.667343180627 Predicted gradient component = 0.0000786968 New energy: -8.1962881548 LBFGS step = 0.001203377 Function value and RMS = -8.1962881548 0.0084679782 after 20 LBFGS steps Eigenvalue % change = 0.002801497 Proposed step size: 0.000383102 D,D2,D3,E+,E-,E = -8.24127 -8.19637 -8.28618 -10088.667347218841 -10088.667347383685 -10088.667343180627 Predicted gradient component = 0.0000824220 New energy: -8.1963707754 LBFGS step = 0.000383102 Function value and RMS = -8.1963707754 0.0059645743 after 21 LBFGS steps Eigenvalue % change = 0.001008014 Proposed step size: 0.000587577 D,D2,D3,E+,E-,E = -8.23475 -8.19646 -8.27305 -10088.667347332463 -10088.667347263545 -10088.667343180627 Predicted gradient component = -0.0000344589 New energy: -8.1964584101 LBFGS step = 0.000587577 Function value and RMS = -8.1964584101 0.0073163544 after 22 LBFGS steps Eigenvalue % change = 0.001069178 Proposed step size: 0.000882317 D,D2,D3,E+,E-,E = -8.22637 -8.19653 -8.25621 -10088.667347403243 -10088.667347184382 -10088.667343180627 Predicted gradient component = -0.0001094304 New energy: -8.1965323749 LBFGS step = 0.000882317 Function value and RMS = -8.1965323749 0.0118167292 after 23 LBFGS steps Eigenvalue % change = 0.000902392 Proposed step size: 0.000476320 D,D2,D3,E+,E-,E = -8.29343 -8.19662 -8.39023 -10088.667347464710 -10088.667347189970 -10088.667343180627 Predicted gradient component = -0.0001373701 New energy: -8.1966224550 LBFGS step = 0.000476320 Function value and RMS = -8.1966224550 0.0077575475 after 24 LBFGS steps Eigenvalue % change = 0.001098990 Proposed step size: 0.001067212 D,D2,D3,E+,E-,E = -8.26456 -8.19675 -8.33236 -10088.667347562499 -10088.667347063310 -10088.667343180627 Predicted gradient component = -0.0002495944 New energy: -8.1967523581 LBFGS step = 0.001067212 Function value and RMS = -8.1967523581 0.0063948388 after 25 LBFGS steps Eigenvalue % change = 0.001584812 Proposed step size: 0.000791414 D,D2,D3,E+,E-,E = -8.29343 -8.19682 -8.39003 -10088.667347633280 -10088.667347021401 -10088.667343180627 Predicted gradient component = -0.0003059395 New energy: -8.1968237606 LBFGS step = 0.000791414 Function value and RMS = -8.1968237606 0.0074914272 after 26 LBFGS steps Eigenvalue % change = 0.000871100 Proposed step size: 0.001386509 D,D2,D3,E+,E-,E = -8.22917 -8.19690 -8.26143 -10088.667347637005 -10088.667346953414 -10088.667343180627 Predicted gradient component = -0.0003417954 New energy: -8.1969009136 LBFGS step = 0.001386509 Function value and RMS = -8.1969009136 0.0079420692 after 27 LBFGS steps Eigenvalue % change = 0.000941246 Proposed step size: 0.000355040 D,D2,D3,E+,E-,E = -8.22544 -8.19695 -8.25393 -10088.667347622104 -10088.667346964590 -10088.667343180627 Predicted gradient component = -0.0003287569 New energy: -8.1969519412 LBFGS step = 0.000355040 Function value and RMS = -8.1969519412 0.0053447078 after 28 LBFGS steps Eigenvalue % change = 0.000622519 Proposed step size: 0.000216254 D,D2,D3,E+,E-,E = -8.27760 -8.19698 -8.35821 -10088.667347655632 -10088.667346983217 -10088.667343180627 Predicted gradient component = -0.0003362074 New energy: -8.1969841870 LBFGS step = 0.000216254 Function value and RMS = -8.1969841870 0.0042589704 after 29 LBFGS steps Eigenvalue % change = 0.000393387 Proposed step size: 0.000371137 D,D2,D3,E+,E-,E = -8.25711 -8.19701 -8.31720 -10088.667347618379 -10088.667346999981 -10088.667343180627 Predicted gradient component = -0.0003091991 New energy: -8.1970136337 LBFGS step = 0.000371137 Function value and RMS = -8.1970136337 0.0040568332 after 30 LBFGS steps Eigenvalue % change = 0.000359237 Proposed step size: 0.000534332 D,D2,D3,E+,E-,E = -8.29529 -8.19703 -8.39355 -10088.667347640730 -10088.667347015813 -10088.667343180627 Predicted gradient component = -0.0003124587 New energy: -8.1970264845 LBFGS step = 0.000534332 Function value and RMS = -8.1970264845 0.0063755898 after 31 LBFGS steps Eigenvalue % change = 0.000156773 Proposed step size: 0.000095253 D,D2,D3,E+,E-,E = -8.29529 -8.19704 -8.39354 -10088.667347650044 -10088.667347006500 -10088.667343180627 Predicted gradient component = -0.0003217719 New energy: -8.1970447856 LBFGS step = 0.000095253 Function value and RMS = -8.1970447856 0.0027830292 after 32 LBFGS steps Eigenvalue % change = 0.000223264 Proposed step size: 0.000159017 D,D2,D3,E+,E-,E = -8.29995 -8.19706 -8.40284 -10088.667347616516 -10088.667347044684 -10088.667343180627 Predicted gradient component = -0.0002859160 New energy: -8.1970560716 LBFGS step = 0.000159017 Function value and RMS = -8.1970560716 0.0024654256 after 33 LBFGS steps Eigenvalue % change = 0.000137684 Proposed step size: 0.000262470 D,D2,D3,E+,E-,E = -8.25152 -8.19707 -8.30597 -10088.667347588576 -10088.667347024195 -10088.667343180627 Predicted gradient component = -0.0002821907 New energy: -8.1970697003 LBFGS step = 0.000262470 Function value and RMS = -8.1970697003 0.0029336037 after 34 LBFGS steps Eigenvalue % change = 0.000166263 Proposed step size: 0.000475050 D,D2,D3,E+,E-,E = -8.27480 -8.19709 -8.35251 -10088.667347569019 -10088.667347067036 -10088.667343180627 Predicted gradient component = -0.0002509914 New energy: -8.1970896028 LBFGS step = 0.000475050 Function value and RMS = -8.1970896028 0.0042271886 after 35 LBFGS steps Eigenvalue % change = 0.000242800 Proposed step size: 0.000685910 D,D2,D3,E+,E-,E = -8.26176 -8.19710 -8.32643 -10088.667347561568 -10088.667347061448 -10088.667343180627 Predicted gradient component = -0.0002500601 New energy: -8.1970982074 LBFGS step = 0.000685910 Function value and RMS = -8.1970982074 0.0051719503 after 36 LBFGS steps Eigenvalue % change = 0.000104971 Proposed step size: 0.000155859 D,D2,D3,E+,E-,E = -8.20588 -8.19711 -8.21466 -10088.667347525246 -10088.667347041890 -10088.667343180627 Predicted gradient component = -0.0002416782 New energy: -8.1971111198 LBFGS step = 0.000155859 Function value and RMS = -8.1971111198 0.0016586889 after 37 LBFGS steps Eigenvalue % change = 0.000157524 Proposed step size: 0.000068588 D,D2,D3,E+,E-,E = -8.24872 -8.19712 -8.30033 -10088.667347545736 -10088.667347064242 -10088.667343180627 Predicted gradient component = -0.0002407469 New energy: -8.1971151917 LBFGS step = 0.000068588 Function value and RMS = -8.1971151917 0.0015152416 after 38 LBFGS steps Eigenvalue % change = 0.000049674 Proposed step size: 0.000130935 D,D2,D3,E+,E-,E = -8.25431 -8.19712 -8.31150 -10088.667347545736 -10088.667347069830 -10088.667343180627 Predicted gradient component = -0.0002379529 New energy: -8.1971203732 LBFGS step = 0.000130935 Function value and RMS = -8.1971203732 0.0017398745 after 39 LBFGS steps Eigenvalue % change = 0.000063211 Proposed step size: 0.000295528 D,D2,D3,E+,E-,E = -8.26269 -8.19712 -8.32826 -10088.667347586714 -10088.667347037233 -10088.667343180627 Predicted gradient component = -0.0002747402 New energy: -8.1971233455 LBFGS step = 0.000295528 Function value and RMS = -8.1971233455 0.0043208747 after 40 LBFGS steps Eigenvalue % change = 0.000036260 Proposed step size: 0.000130614 D,D2,D3,E+,E-,E = -8.30274 -8.19713 -8.40835 -10088.667347583920 -10088.667347080074 -10088.667343180627 Predicted gradient component = -0.0002519228 New energy: -8.1971305951 LBFGS step = 0.000130614 Function value and RMS = -8.1971305951 0.0014078283 after 41 LBFGS steps Eigenvalue % change = 0.000088441 Proposed step size: 0.000087534 D,D2,D3,E+,E-,E = -8.23382 -8.19713 -8.27051 -10088.667347529903 -10088.667347065173 -10088.667343180627 Predicted gradient component = -0.0002323650 New energy: -8.1971330142 LBFGS step = 0.000087534 Function value and RMS = -8.1971330142 0.0009933851 after 42 LBFGS steps Eigenvalue % change = 0.000029512 Proposed step size: 0.000124058 D,D2,D3,E+,E-,E = -8.19564 -8.19714 -8.19414 -10088.667347514071 -10088.667347042821 -10088.667343180627 Predicted gradient component = -0.0002356246 New energy: -8.1971355099 LBFGS step = 0.000124058 Function value and RMS = -8.1971355099 0.0011180059 after 43 LBFGS steps Eigenvalue % change = 0.000030446 Proposed step size: 0.000165274 D,D2,D3,E+,E-,E = -8.28318 -8.19714 -8.36923 -10088.667347624898 -10088.667347019538 -10088.667343180627 Predicted gradient component = -0.0003026798 New energy: -8.1971376350 LBFGS step = 0.000165274 Function value and RMS = -8.1971376350 0.0022414915 after 44 LBFGS steps Eigenvalue % change = 0.000025924 Proposed step size: 0.000104851 D,D2,D3,E+,E-,E = -8.27760 -8.19714 -8.35805 -10088.667347613722 -10088.667347025126 -10088.667343180627 Predicted gradient component = -0.0002942979 New energy: -8.1971405190 LBFGS step = 0.000104851 Function value and RMS = -8.1971405190 0.0011600821 after 45 LBFGS steps Eigenvalue % change = 0.000035183 Proposed step size: 0.000114854 D,D2,D3,E+,E-,E = -8.26363 -8.19714 -8.33011 -10088.667347606272 -10088.667347018607 -10088.667343180627 Predicted gradient component = -0.0002938323 New energy: -8.1971430360 LBFGS step = 0.000114854 Function value and RMS = -8.1971430360 0.0008967451 after 46 LBFGS steps Eigenvalue % change = 0.000030706 Proposed step size: 0.000117427 D,D2,D3,E+,E-,E = -8.25617 -8.19714 -8.31520 -10088.667347622104 -10088.667346995324 -10088.667343180627 Predicted gradient component = -0.0003133900 New energy: -8.1971448899 LBFGS step = 0.000117427 Function value and RMS = -8.1971448899 0.0010957241 after 47 LBFGS steps Eigenvalue % change = 0.000022617 Proposed step size: 0.000174274 D,D2,D3,E+,E-,E = -8.25431 -8.19715 -8.31148 -10088.667347605340 -10088.667347010225 -10088.667343180627 Predicted gradient component = -0.0002975576 New energy: -8.1971450076 LBFGS step = 0.000174274 Function value and RMS = -8.1971450076 0.0022340168 after 48 LBFGS steps Eigenvalue % change = 0.000001436 Proposed step size: 0.000042064 D,D2,D3,E+,E-,E = -8.25617 -8.19715 -8.31520 -10088.667347604409 -10088.667347013019 -10088.667343180627 Predicted gradient component = -0.0002956949 New energy: -8.1971467715 LBFGS step = 0.000042064 Function value and RMS = -8.1971467715 0.0005877281 after 49 LBFGS steps Eigenvalue % change = 0.000021519 Proposed step size: 0.000017465 D,D2,D3,E+,E-,E = -8.24314 -8.19715 -8.28913 -10088.667347598821 -10088.667347005568 -10088.667343180627 Predicted gradient component = -0.0002966262 New energy: -8.1971471355 LBFGS step = 0.000017465 Function value and RMS = -8.1971471355 0.0004626960 after 50 LBFGS steps Eigenvalue % change = 0.000004440 Proposed step size: 0.000045132 D,D2,D3,E+,E-,E = -8.24314 -8.19715 -8.28912 -10088.667347583920 -10088.667347020470 -10088.667343180627 Predicted gradient component = -0.0002817251 New energy: -8.1971477358 LBFGS step = 0.000045132 Function value and RMS = -8.1971477358 0.0006258682 after 51 LBFGS steps Eigenvalue % change = 0.000007323 Proposed step size: 0.000070584 D,D2,D3,E+,E-,E = -8.21613 -8.19715 -8.23511 -10088.667347596027 -10088.667346981354 -10088.667343180627 Predicted gradient component = -0.0003073364 New energy: -8.1971485618 LBFGS step = 0.000070584 Function value and RMS = -8.1971485618 0.0007370920 after 52 LBFGS steps Eigenvalue % change = 0.000010077 Proposed step size: 0.000169286 D,D2,D3,E+,E-,E = -8.17887 -8.19715 -8.16060 -10088.667347559705 -10088.667346980423 -10088.667343180627 Predicted gradient component = -0.0002896413 New energy: -8.1971480176 LBFGS step = 0.000169286 Function value and RMS = -8.1971480176 0.0022119297 after 53 LBFGS steps Eigenvalue % change = 0.000006639 Proposed step size: 0.000040022 D,D2,D3,E+,E-,E = -8.22917 -8.19715 -8.26118 -10088.667347585782 -10088.667347004637 -10088.667343180627 Predicted gradient component = -0.0002905726 New energy: -8.1971496151 LBFGS step = 0.000040022 Function value and RMS = -8.1971496151 0.0004454755 after 54 LBFGS steps Eigenvalue % change = 0.000019488 Proposed step size: 0.000011441 D,D2,D3,E+,E-,E = -8.28877 -8.19715 -8.38039 -10088.667347633280 -10088.667347016744 -10088.667343180627 Predicted gradient component = -0.0003082678 New energy: -8.1971498509 LBFGS step = 0.000011441 Function value and RMS = -8.1971498509 0.0003487314 after 55 LBFGS steps Eigenvalue % change = 0.000002876 Proposed step size: 0.000040348 D,D2,D3,E+,E-,E = -8.27294 -8.19715 -8.34873 -10088.667347612791 -10088.667347021401 -10088.667343180627 Predicted gradient component = -0.0002956949 New energy: -8.1971502106 LBFGS step = 0.000040348 Function value and RMS = -8.1971502106 0.0004442642 after 56 LBFGS steps Eigenvalue % change = 0.000004389 Proposed step size: 0.000057390 D,D2,D3,E+,E-,E = -8.25245 -8.19715 -8.30775 -10088.667347614653 -10088.667346999049 -10088.667343180627 Predicted gradient component = -0.0003078021 New energy: -8.1971506078 LBFGS step = 0.000057390 Function value and RMS = -8.1971506078 0.0005323970 after 57 LBFGS steps Eigenvalue % change = 0.000004845 Proposed step size: 0.000138833 D,D2,D3,E+,E-,E = -8.22637 -8.19715 -8.25559 -10088.667347586714 -10088.667347000912 -10088.667343180627 Predicted gradient component = -0.0002929009 New energy: -8.1971505775 LBFGS step = 0.000138833 Function value and RMS = -8.1971505775 0.0013059524 after 58 LBFGS steps Eigenvalue % change = 0.000000369 Proposed step size: 0.000029750 D,D2,D3,E+,E-,E = -8.24966 -8.19715 -8.30216 -10088.667347603478 -10088.667347007431 -10088.667343180627 Predicted gradient component = -0.0002980232 New energy: -8.1971512220 LBFGS step = 0.000029750 Function value and RMS = -8.1971512220 0.0003077485 after 59 LBFGS steps Eigenvalue % change = 0.000007862 Proposed step size: 0.000009331 D,D2,D3,E+,E-,E = -8.28132 -8.19715 -8.36549 -10088.667347612791 -10088.667347029783 -10088.667343180627 Predicted gradient component = -0.0002915040 New energy: -8.1971513516 LBFGS step = 0.000009331 Function value and RMS = -8.1971513516 0.0002477463 after 60 LBFGS steps Eigenvalue % change = 0.000001581 Diagonal inverse Hessian elements = 0.0003795088 Reason for termination: Convergence achieved Smallest eigenvalue converged in 60 steps value is -8.197151 overlap 0.999441 EF step uphill of magnitude 0.000037 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000302 -8.197151 -0.000037 0.292820 0.000141 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.6673432058 0.0108897805 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0017942728 New energy: -10088.6677674856 LBFGS step = 0.001794273 Function value and RMS = -10088.6677674856 0.0154902188 after 1 LBFGS steps Proposed step size: 0.0016423017 New energy: -10088.6682441216 LBFGS step = 0.001642302 Function value and RMS = -10088.6682441216 0.0120471733 after 2 LBFGS steps Proposed step size: 0.0032930490 New energy: -10088.6689744266 LBFGS step = 0.003293049 Function value and RMS = -10088.6689744266 0.0131359935 after 3 LBFGS steps Diagonal inverse Hessian elements = 0.0011114862 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0131360 Beginning of optimization cycle 5. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80728 -7.81837 -7.79618 -10088.668978630565 -10088.668978029862 -10088.668974426575 Predicted gradient component = -0.0003003515 Function value and RMS = -7.8183735164 0.0515424558 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2993713579 ,factor on device: 0.2993713579 ,G norm: 3.3403329126 Proposed step size: 0.3340332913 D,D2,D3,E+,E-,E = 13.05994 13.12860 12.99127 -10088.668938570656 -10088.668997222558 -10088.668974426575 Predicted gradient component = 0.0293259509 New energy: 13.1286033325 Function increased from -7.8183735164 to 13.1286033325 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.60518 -7.63689 -7.57347 -10088.668975540437 -10088.668980917893 -10088.668974426575 Predicted gradient component = 0.0026887283 New energy: -7.6368931015 Function increased from -7.8183735164 to -7.6368931015 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.73836 -7.81957 -7.65715 -10088.668978299946 -10088.668978291564 -10088.668974426575 Predicted gradient component = -0.0000041910 New energy: -7.8195651268 LBFGS step = 0.001000000 Function value and RMS = -7.8195651268 0.0225739324 after 1 LBFGS steps Eigenvalue % change = 0.015238831 Proposed step size: 0.000256225 D,D2,D3,E+,E-,E = -7.77468 -7.81982 -7.72955 -10088.668978410773 -10088.668978217058 -10088.668974426575 Predicted gradient component = -0.0000968575 New energy: -7.8198155790 LBFGS step = 0.000256225 Function value and RMS = -7.8198155790 0.0109015919 after 2 LBFGS steps Eigenvalue % change = 0.003202790 Proposed step size: 0.000303756 D,D2,D3,E+,E-,E = -7.86036 -7.81999 -7.90074 -10088.668978546746 -10088.668978166766 -10088.668974426575 Predicted gradient component = -0.0001899898 New energy: -7.8199862262 LBFGS step = 0.000303756 Function value and RMS = -7.8199862262 0.0099866709 after 3 LBFGS steps Eigenvalue % change = 0.002182192 Proposed step size: 0.000799874 D,D2,D3,E+,E-,E = -7.79238 -7.82029 -7.76446 -10088.668978692964 -10088.668977952562 -10088.668974426575 Predicted gradient component = -0.0003702007 New energy: -7.8202896378 LBFGS step = 0.000799874 Function value and RMS = -7.8202896378 0.0127164069 after 4 LBFGS steps Eigenvalue % change = 0.003879800 Proposed step size: 0.001059594 D,D2,D3,E+,E-,E = -7.83242 -7.82060 -7.84425 -10088.668978819624 -10088.668977865949 -10088.668974426575 Predicted gradient component = -0.0004768372 New energy: -7.8205954491 LBFGS step = 0.001059594 Function value and RMS = -7.8205954491 0.0118469660 after 5 LBFGS steps Eigenvalue % change = 0.003910333 Proposed step size: 0.002157849 D,D2,D3,E+,E-,E = -7.87340 -7.82032 -7.92649 -10088.668978755362 -10088.668977971189 -10088.668974426575 Predicted gradient component = -0.0003920868 New energy: -7.8203151664 LBFGS step = 0.002157849 Function value and RMS = -7.8203151664 0.0423466810 after 6 LBFGS steps Eigenvalue % change = 0.003584033 Proposed step size: 0.000576699 D,D2,D3,E+,E-,E = -7.77747 -7.82093 -7.73402 -10088.668978751637 -10088.668977878988 -10088.668974426575 Predicted gradient component = -0.0004363246 New energy: -7.8209280057 LBFGS step = 0.000576699 Function value and RMS = -7.8209280057 0.0072186724 after 7 LBFGS steps Eigenvalue % change = 0.007835890 Proposed step size: 0.000176395 D,D2,D3,E+,E-,E = -7.76909 -7.82099 -7.71720 -10088.668978662230 -10088.668977960013 -10088.668974426575 Predicted gradient component = -0.0003511086 New energy: -7.8209872250 LBFGS step = 0.000176395 Function value and RMS = -7.8209872250 0.0054423600 after 8 LBFGS steps Eigenvalue % change = 0.000757185 Proposed step size: 0.000854672 D,D2,D3,E+,E-,E = -7.82590 -7.82111 -7.83070 -10088.668978526257 -10088.668978152797 -10088.668974426575 Predicted gradient component = -0.0001867302 New energy: -7.8211078110 LBFGS step = 0.000854672 Function value and RMS = -7.8211078110 0.0077680577 after 9 LBFGS steps Eigenvalue % change = 0.001541802 Proposed step size: 0.000949590 D,D2,D3,E+,E-,E = -7.82404 -7.82110 -7.82698 -10088.668978502974 -10088.668978174217 -10088.668974426575 Predicted gradient component = -0.0001643784 New energy: -7.8211045897 LBFGS step = 0.000949590 Function value and RMS = -7.8211045897 0.0183839141 after 10 LBFGS steps Eigenvalue % change = 0.000041188 Proposed step size: 0.000160555 D,D2,D3,E+,E-,E = -7.80448 -7.82121 -7.78776 -10088.668978505768 -10088.668978151865 -10088.668974426575 Predicted gradient component = -0.0001769513 New energy: -7.8212101523 LBFGS step = 0.000160555 Function value and RMS = -7.8212101523 0.0058098905 after 11 LBFGS steps Eigenvalue % change = 0.001349697 Proposed step size: 0.000206857 D,D2,D3,E+,E-,E = -7.75233 -7.82125 -7.68341 -10088.668978479691 -10088.668978125788 -10088.668974426575 Predicted gradient component = -0.0001769513 New energy: -7.8212453534 LBFGS step = 0.000206857 Function value and RMS = -7.8212453534 0.0037960760 after 12 LBFGS steps Eigenvalue % change = 0.000450070 Proposed step size: 0.000487684 D,D2,D3,E+,E-,E = -7.85105 -7.82129 -7.88081 -10088.668978567235 -10088.668978136964 -10088.668974426575 Predicted gradient component = -0.0002151355 New energy: -7.8212914268 LBFGS step = 0.000487684 Function value and RMS = -7.8212914268 0.0047935020 after 13 LBFGS steps Eigenvalue % change = 0.000589077 Proposed step size: 0.000503924 D,D2,D3,E+,E-,E = -7.80821 -7.82134 -7.79508 -10088.668978595175 -10088.668978066184 -10088.668974426575 Predicted gradient component = -0.0002644956 New energy: -7.8213366528 LBFGS step = 0.000503924 Function value and RMS = -7.8213366528 0.0046067780 after 14 LBFGS steps Eigenvalue % change = 0.000578238 Proposed step size: 0.001203884 D,D2,D3,E+,E-,E = -7.84360 -7.82127 -7.86593 -10088.668978744186 -10088.668977952562 -10088.668974426575 Predicted gradient component = -0.0003958121 New energy: -7.8212690946 LBFGS step = 0.001203884 Function value and RMS = -7.8212690946 0.0202297737 after 15 LBFGS steps Eigenvalue % change = 0.000863775 Proposed step size: 0.000389679 D,D2,D3,E+,E-,E = -7.81752 -7.82139 -7.81365 -10088.668978694826 -10088.668977975845 -10088.668974426575 Predicted gradient component = -0.0003594905 New energy: -7.8213928951 LBFGS step = 0.000389679 Function value and RMS = -7.8213928951 0.0031963930 after 16 LBFGS steps Eigenvalue % change = 0.001582845 Proposed step size: 0.000078855 D,D2,D3,E+,E-,E = -7.81193 -7.82140 -7.80246 -10088.668978704140 -10088.668977960944 -10088.668974426575 Predicted gradient component = -0.0003715977 New energy: -7.8214031651 LBFGS step = 0.000078855 Function value and RMS = -7.8214031651 0.0025587268 after 17 LBFGS steps Eigenvalue % change = 0.000131306 Proposed step size: 0.000367453 D,D2,D3,E+,E-,E = -7.82590 -7.82143 -7.83038 -10088.668978750706 -10088.668977928348 -10088.668974426575 Predicted gradient component = -0.0004111789 New energy: -7.8214293340 LBFGS step = 0.000367453 Function value and RMS = -7.8214293340 0.0027487587 after 18 LBFGS steps Eigenvalue % change = 0.000334579 Proposed step size: 0.000372566 D,D2,D3,E+,E-,E = -7.83149 -7.82145 -7.84153 -10088.668978723697 -10088.668977960944 -10088.668974426575 Predicted gradient component = -0.0003813766 New energy: -7.8214481827 LBFGS step = 0.000372566 Function value and RMS = -7.8214481827 0.0037012779 after 19 LBFGS steps Eigenvalue % change = 0.000240987 Proposed step size: 0.000659712 D,D2,D3,E+,E-,E = -7.78493 -7.82146 -7.74839 -10088.668978779577 -10088.668977858499 -10088.668974426575 Predicted gradient component = -0.0004605390 New energy: -7.8214617271 LBFGS step = 0.000659712 Function value and RMS = -7.8214617271 0.0041867505 after 20 LBFGS steps Eigenvalue % change = 0.000173169 Proposed step size: 0.000089070 D,D2,D3,E+,E-,E = -7.78493 -7.82147 -7.74838 -10088.668978760950 -10088.668977877125 -10088.668974426575 Predicted gradient component = -0.0004419126 New energy: -7.8214735957 LBFGS step = 0.000089070 Function value and RMS = -7.8214735957 0.0019762932 after 21 LBFGS steps Eigenvalue % change = 0.000151744 Proposed step size: 0.000111567 D,D2,D3,E+,E-,E = -7.85757 -7.82148 -7.89366 -10088.668978771195 -10088.668977939524 -10088.668974426575 Predicted gradient component = -0.0004158355 New energy: -7.8214811295 LBFGS step = 0.000111567 Function value and RMS = -7.8214811295 0.0020800052 after 22 LBFGS steps Eigenvalue % change = 0.000096322 Proposed step size: 0.000233645 D,D2,D3,E+,E-,E = -7.82590 -7.82149 -7.83032 -10088.668978768401 -10088.668977910653 -10088.668974426575 Predicted gradient component = -0.0004288740 New energy: -7.8214903006 LBFGS step = 0.000233645 Function value and RMS = -7.8214903006 0.0024222946 after 23 LBFGS steps Eigenvalue % change = 0.000117255 Proposed step size: 0.000451792 D,D2,D3,E+,E-,E = -7.72718 -7.82149 -7.63288 -10088.668978723697 -10088.668977856636 -10088.668974426575 Predicted gradient component = -0.0004335307 New energy: -7.8214865312 LBFGS step = 0.000451792 Function value and RMS = -7.8214865312 0.0063074446 after 24 LBFGS steps Eigenvalue % change = 0.000048193 Proposed step size: 0.000105442 D,D2,D3,E+,E-,E = -7.78958 -7.82150 -7.75766 -10088.668978772126 -10088.668977870606 -10088.668974426575 Predicted gradient component = -0.0004507601 New energy: -7.8214996860 LBFGS step = 0.000105442 Function value and RMS = -7.8214996860 0.0013808574 after 25 LBFGS steps Eigenvalue % change = 0.000168188 Proposed step size: 0.000036700 D,D2,D3,E+,E-,E = -7.80169 -7.82150 -7.78188 -10088.668978798203 -10088.668977856636 -10088.668974426575 Predicted gradient component = -0.0004707836 New energy: -7.8215015307 LBFGS step = 0.000036700 Function value and RMS = -7.8215015307 0.0011609137 after 26 LBFGS steps Eigenvalue % change = 0.000023584 Proposed step size: 0.000167564 D,D2,D3,E+,E-,E = -7.79610 -7.82151 -7.77070 -10088.668978793547 -10088.668977855705 -10088.668974426575 Predicted gradient component = -0.0004689209 New energy: -7.8215067379 LBFGS step = 0.000167564 Function value and RMS = -7.8215067379 0.0016549326 after 27 LBFGS steps Eigenvalue % change = 0.000066576 Proposed step size: 0.000235019 D,D2,D3,E+,E-,E = -7.79983 -7.82151 -7.77814 -10088.668978832662 -10088.668977820314 -10088.668974426575 Predicted gradient component = -0.0005061738 New energy: -7.8215126181 LBFGS step = 0.000235019 Function value and RMS = -7.8215126181 0.0021571024 after 28 LBFGS steps Eigenvalue % change = 0.000075179 Proposed step size: 0.000496539 D,D2,D3,E+,E-,E = -7.83056 -7.82152 -7.83961 -10088.668978912756 -10088.668977770954 -10088.668974426575 Predicted gradient component = -0.0005709007 New energy: -7.8215150164 LBFGS step = 0.000496539 Function value and RMS = -7.8215150164 0.0039754677 after 29 LBFGS steps Eigenvalue % change = 0.000030663 Proposed step size: 0.000068420 D,D2,D3,E+,E-,E = -7.78213 -7.82152 -7.74274 -10088.668978854083 -10088.668977781199 -10088.668974426575 Predicted gradient component = -0.0005364418 New energy: -7.8215217293 LBFGS step = 0.000068420 Function value and RMS = -7.8215217293 0.0011969887 after 30 LBFGS steps Eigenvalue % change = 0.000085825 Proposed step size: 0.000041610 D,D2,D3,E+,E-,E = -7.75047 -7.82152 -7.67941 -10088.668978819624 -10088.668977783993 -10088.668974426575 Predicted gradient component = -0.0005178154 New energy: -7.8215235802 LBFGS step = 0.000041610 Function value and RMS = -7.8215235802 0.0009986349 after 31 LBFGS steps Eigenvalue % change = 0.000023665 Proposed step size: 0.000090539 D,D2,D3,E+,E-,E = -7.82590 -7.82153 -7.83028 -10088.668978883885 -10088.668977795169 -10088.668974426575 Predicted gradient component = -0.0005443580 New energy: -7.8215257420 LBFGS step = 0.000090539 Function value and RMS = -7.8215257420 0.0011430302 after 32 LBFGS steps Eigenvalue % change = 0.000027639 Proposed step size: 0.000167826 D,D2,D3,E+,E-,E = -7.77096 -7.82153 -7.72038 -10088.668978819624 -10088.668977804482 -10088.668974426575 Predicted gradient component = -0.0005075708 New energy: -7.8215274718 LBFGS step = 0.000167826 Function value and RMS = -7.8215274718 0.0020105158 after 33 LBFGS steps Eigenvalue % change = 0.000022116 Proposed step size: 0.000106458 D,D2,D3,E+,E-,E = -7.81938 -7.82153 -7.81724 -10088.668978895061 -10088.668977777474 -10088.668974426575 Predicted gradient component = -0.0005587935 New energy: -7.8215292518 LBFGS step = 0.000106458 Function value and RMS = -7.8215292518 0.0007401509 after 34 LBFGS steps Eigenvalue % change = 0.000022758 Proposed step size: 0.000029537 D,D2,D3,E+,E-,E = -7.76723 -7.82153 -7.71293 -10088.668978860602 -10088.668977759778 -10088.668974426575 Predicted gradient component = -0.0005504116 New energy: -7.8215298466 LBFGS step = 0.000029537 Function value and RMS = -7.8215298466 0.0005894038 after 35 LBFGS steps Eigenvalue % change = 0.000007604 Proposed step size: 0.000062823 D,D2,D3,E+,E-,E = -7.78493 -7.82153 -7.74832 -10088.668978866190 -10088.668977771886 -10088.668974426575 Predicted gradient component = -0.0005471520 New energy: -7.8215308381 LBFGS step = 0.000062823 Function value and RMS = -7.8215308381 0.0007733481 after 36 LBFGS steps Eigenvalue % change = 0.000012677 Proposed step size: 0.000091692 D,D2,D3,E+,E-,E = -7.80076 -7.82153 -7.77998 -10088.668978851289 -10088.668977802619 -10088.668974426575 Predicted gradient component = -0.0005243346 New energy: -7.8215319165 LBFGS step = 0.000091692 Function value and RMS = -7.8215319165 0.0011000616 after 37 LBFGS steps Eigenvalue % change = 0.000013788 Proposed step size: 0.000146190 D,D2,D3,E+,E-,E = -7.83522 -7.82153 -7.84890 -10088.668978883885 -10088.668977804482 -10088.668974426575 Predicted gradient component = -0.0005397014 New energy: -7.8215329892 LBFGS step = 0.000146190 Function value and RMS = -7.8215329892 0.0010329822 after 38 LBFGS steps Eigenvalue % change = 0.000013715 Proposed step size: 0.000039877 D,D2,D3,E+,E-,E = -7.82218 -7.82153 -7.82282 -10088.668978873640 -10088.668977801688 -10088.668974426575 Predicted gradient component = -0.0005359761 New energy: -7.8215338380 LBFGS step = 0.000039877 Function value and RMS = -7.8215338380 0.0005359110 after 39 LBFGS steps Eigenvalue % change = 0.000010852 Proposed step size: 0.000041848 D,D2,D3,E+,E-,E = -7.88458 -7.82153 -7.94762 -10088.668978917412 -10088.668977820314 -10088.668974426575 Predicted gradient component = -0.0005485490 New energy: -7.8215343600 LBFGS step = 0.000041848 Function value and RMS = -7.8215343600 0.0005465904 after 40 LBFGS steps Eigenvalue % change = 0.000006674 Proposed step size: 0.000038226 D,D2,D3,E+,E-,E = -7.79517 -7.82153 -7.76881 -10088.668978858739 -10088.668977789581 -10088.668974426575 Predicted gradient component = -0.0005345792 New energy: -7.8215347152 LBFGS step = 0.000038226 Function value and RMS = -7.8215347152 0.0006248986 after 41 LBFGS steps Eigenvalue % change = 0.000004541 Proposed step size: 0.000077984 D,D2,D3,E+,E-,E = -7.79610 -7.82154 -7.77067 -10088.668978863396 -10088.668977785856 -10088.668974426575 Predicted gradient component = -0.0005387701 New energy: -7.8215352892 LBFGS step = 0.000077984 Function value and RMS = -7.8215352892 0.0004671495 after 42 LBFGS steps Eigenvalue % change = 0.000007339 Proposed step size: 0.000051279 D,D2,D3,E+,E-,E = -7.85664 -7.82154 -7.89174 -10088.668978902511 -10088.668977807276 -10088.668974426575 Predicted gradient component = -0.0005476177 New energy: -7.8215355481 LBFGS step = 0.000051279 Function value and RMS = -7.8215355481 0.0005662396 after 43 LBFGS steps Eigenvalue % change = 0.000003309 Proposed step size: 0.000026474 D,D2,D3,E+,E-,E = -7.81287 -7.82154 -7.80419 -10088.668978846632 -10088.668977819383 -10088.668974426575 Predicted gradient component = -0.0005136244 New energy: -7.8215357856 LBFGS step = 0.000026474 Function value and RMS = -7.8215357856 0.0003551936 after 44 LBFGS steps Eigenvalue % change = 0.000003038 Proposed step size: 0.000019832 D,D2,D3,E+,E-,E = -7.82404 -7.82154 -7.82655 -10088.668978875503 -10088.668977801688 -10088.668974426575 Predicted gradient component = -0.0005369075 New energy: -7.8215359578 LBFGS step = 0.000019832 Function value and RMS = -7.8215359578 0.0003356542 after 45 LBFGS steps Eigenvalue % change = 0.000002201 Proposed step size: 0.000045329 D,D2,D3,E+,E-,E = -7.81473 -7.82154 -7.80792 -10088.668978885747 -10088.668977782130 -10088.668974426575 Predicted gradient component = -0.0005518086 New energy: -7.8215362396 LBFGS step = 0.000045329 Function value and RMS = -7.8215362396 0.0003967011 after 46 LBFGS steps Eigenvalue % change = 0.000003602 Proposed step size: 0.000068467 D,D2,D3,E+,E-,E = -7.85757 -7.82154 -7.89360 -10088.668978867121 -10088.668977843598 -10088.668974426575 Predicted gradient component = -0.0005117618 New energy: -7.8215362101 LBFGS step = 0.000068467 Function value and RMS = -7.8215362101 0.0008705200 after 47 LBFGS steps Eigenvalue % change = 0.000000377 Proposed step size: 0.000014059 D,D2,D3,E+,E-,E = -7.79796 -7.82154 -7.77439 -10088.668978850357 -10088.668977800757 -10088.668974426575 Predicted gradient component = -0.0005248003 New energy: -7.8215365075 LBFGS step = 0.000014059 Function value and RMS = -7.8215365075 0.0002561082 after 48 LBFGS steps Eigenvalue % change = 0.000003802 Diagonal inverse Hessian elements = 0.0001598988 Reason for termination: Convergence achieved Smallest eigenvalue converged in 48 steps value is -7.821537 overlap 0.999965 EF step uphill of magnitude 0.000067 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000527 -7.821537 -0.000067 0.322102 0.000150 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.6689744312 0.0131360230 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0063331038 New energy: -10088.6696013547 LBFGS step = 0.006333104 Function value and RMS = -10088.6696013547 0.0268038987 after 1 LBFGS steps Proposed step size: 0.0030038968 New energy: -10088.6703902641 LBFGS step = 0.003003897 Function value and RMS = -10088.6703902641 0.0139676337 after 2 LBFGS steps Proposed step size: 0.0038765654 New energy: -10088.6710594511 LBFGS step = 0.003876565 Function value and RMS = -10088.6710594511 0.0129813124 after 3 LBFGS steps Proposed step size: 0.0049679325 New energy: -10088.6718541803 LBFGS step = 0.004967932 Function value and RMS = -10088.6718541803 0.0160923080 after 4 LBFGS steps Proposed step size: 0.0108123847 New energy: -10088.6731855785 LBFGS step = 0.010812385 Function value and RMS = -10088.6731855785 0.0280867825 after 5 LBFGS steps Proposed step size: 0.0128680136 New energy: -10088.6744305929 LBFGS step = 0.012868014 Function value and RMS = -10088.6744305929 0.0250650478 after 6 LBFGS steps Proposed step size: 0.0020134286 New energy: -10088.6754680313 LBFGS step = 0.002013429 Function value and RMS = -10088.6754680313 0.0149144921 after 7 LBFGS steps Proposed step size: 0.0049390759 New energy: -10088.6767497994 LBFGS step = 0.004939076 Function value and RMS = -10088.6767497994 0.0171757267 after 8 LBFGS steps Proposed step size: 0.0060049690 New energy: -10088.6776815457 LBFGS step = 0.006004969 Function value and RMS = -10088.6776815457 0.0219705247 after 9 LBFGS steps Proposed step size: 0.0150962086 New energy: -10088.6793436818 LBFGS step = 0.015096209 Function value and RMS = -10088.6793436818 0.0209642088 after 10 LBFGS steps Proposed step size: 0.0124811234 New energy: -10088.6798294485 LBFGS step = 0.012481123 Function value and RMS = -10088.6798294485 0.0384255801 after 11 LBFGS steps Proposed step size: 0.0012712338 New energy: -10088.6808795547 LBFGS step = 0.001271234 Function value and RMS = -10088.6808795547 0.0139031744 after 12 LBFGS steps Proposed step size: 0.0011478375 New energy: -10088.6813168377 LBFGS step = 0.001147837 Function value and RMS = -10088.6813168377 0.0115418145 after 13 LBFGS steps Proposed step size: 0.0037439663 New energy: -10088.6819982147 LBFGS step = 0.003743966 Function value and RMS = -10088.6819982147 0.0157072277 after 14 LBFGS steps Proposed step size: 0.0080573072 New energy: -10088.6831621854 LBFGS step = 0.008057307 Function value and RMS = -10088.6831621854 0.0189324765 after 15 LBFGS steps Proposed step size: 0.0186514530 New energy: -10088.6834792625 LBFGS step = 0.018651453 Function value and RMS = -10088.6834792625 0.0542377952 after 16 LBFGS steps Proposed step size: 0.0042719539 New energy: -10088.6855955189 LBFGS step = 0.004271954 Function value and RMS = -10088.6855955189 0.0173337076 after 17 LBFGS steps Proposed step size: 0.0030420095 New energy: -10088.6863309266 LBFGS step = 0.003042009 Function value and RMS = -10088.6863309266 0.0113500782 after 18 LBFGS steps Proposed step size: 0.0069109138 New energy: -10088.6871245811 LBFGS step = 0.006910914 Function value and RMS = -10088.6871245811 0.0143047260 after 19 LBFGS steps Proposed step size: 0.0081765682 New energy: -10088.6879337169 LBFGS step = 0.008176568 Function value and RMS = -10088.6879337169 0.0212010207 after 20 LBFGS steps Proposed step size: 0.0124572237 New energy: -10088.6890268680 LBFGS step = 0.012457224 Function value and RMS = -10088.6890268680 0.0144824069 after 21 LBFGS steps Proposed step size: 0.0062248918 New energy: -10088.6900465805 LBFGS step = 0.006224892 Function value and RMS = -10088.6900465805 0.0135914691 after 22 LBFGS steps Proposed step size: 0.0131971599 New energy: -10088.6913301116 LBFGS step = 0.013197160 Function value and RMS = -10088.6913301116 0.0297116476 after 23 LBFGS steps Proposed step size: 0.0078987748 New energy: -10088.6923451480 LBFGS step = 0.007898775 Function value and RMS = -10088.6923451480 0.0215987267 after 24 LBFGS steps Proposed step size: 0.0011575567 New energy: -10088.6929620849 LBFGS step = 0.001157557 Function value and RMS = -10088.6929620849 0.0140310149 after 25 LBFGS steps Proposed step size: 0.0074863398 New energy: -10088.6938509243 LBFGS step = 0.007486340 Function value and RMS = -10088.6938509243 0.0125034725 after 26 LBFGS steps Proposed step size: 0.0057660915 New energy: -10088.6942119468 LBFGS step = 0.005766092 Function value and RMS = -10088.6942119468 0.0175821988 after 27 LBFGS steps Proposed step size: 0.0048889313 New energy: -10088.6947102519 LBFGS step = 0.004888931 Function value and RMS = -10088.6947102519 0.0144728968 after 28 LBFGS steps Proposed step size: 0.0141635074 New energy: -10088.6959604677 LBFGS step = 0.014163507 Function value and RMS = -10088.6959604677 0.0171766304 after 29 LBFGS steps Proposed step size: 0.0124038964 New energy: -10088.6963542048 LBFGS step = 0.012403896 Function value and RMS = -10088.6963542048 0.0336835649 after 30 LBFGS steps Proposed step size: 0.0025616741 New energy: -10088.6972544007 LBFGS step = 0.002561674 Function value and RMS = -10088.6972544007 0.0158404353 after 31 LBFGS steps Proposed step size: 0.0019303583 New energy: -10088.6980102360 LBFGS step = 0.001930358 Function value and RMS = -10088.6980102360 0.0123738715 after 32 LBFGS steps Proposed step size: 0.0063601530 New energy: -10088.6988193607 LBFGS step = 0.006360153 Function value and RMS = -10088.6988193607 0.0152704580 after 33 LBFGS steps Proposed step size: 0.0115471766 New energy: -10088.6998244459 LBFGS step = 0.011547177 Function value and RMS = -10088.6998244459 0.0183658886 after 34 LBFGS steps Proposed step size: 0.0220870120 New energy: -10088.6998522561 LBFGS step = 0.022087012 Function value and RMS = -10088.6998522561 0.0362356587 after 35 LBFGS steps Proposed step size: 0.0056750800 New energy: -10088.7009662138 LBFGS step = 0.005675080 Function value and RMS = -10088.7009662138 0.0091168995 after 36 LBFGS steps Proposed step size: 0.0008915871 New energy: -10088.7011938905 LBFGS step = 0.000891587 Function value and RMS = -10088.7011938905 0.0088263458 after 37 LBFGS steps Proposed step size: 0.0027455559 New energy: -10088.7017458491 LBFGS step = 0.002745556 Function value and RMS = -10088.7017458491 0.0113478544 after 38 LBFGS steps Proposed step size: 0.0071868881 New energy: -10088.7020324180 LBFGS step = 0.007186888 Function value and RMS = -10088.7020324180 0.0310124273 after 39 LBFGS steps Proposed step size: 0.0036902730 New energy: -10088.7027506549 LBFGS step = 0.003690273 Function value and RMS = -10088.7027506549 0.0111891475 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003316923 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0111892 Beginning of optimization cycle 6. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84826 -7.90379 -7.79272 -10088.702755818143 -10088.702753339894 -10088.702750654891 Predicted gradient component = -0.0012391247 Function value and RMS = -7.9037862912 0.2275982410 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0677963719 ,factor on device: 0.0677963719 ,G norm: 14.7500518304 Proposed step size: 1.4750051830 D,D2,D3,E+,E-,E = 13.42129 13.34040 13.50218 -10088.702761097811 -10088.702726790681 -10088.702750654891 Predicted gradient component = -0.0171535648 New energy: 13.3404022136 Function increased from -7.9037862912 to 13.3404022136 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.73557 -7.82198 -7.64915 -10088.702757367864 -10088.702751677483 -10088.702750654891 Predicted gradient component = -0.0028451905 New energy: -7.8219782496 Function increased from -7.9037862912 to -7.8219782496 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.83801 -7.91624 -7.75978 -10088.702755948529 -10088.702753199264 -10088.702750654891 Predicted gradient component = -0.0013746321 New energy: -7.9162431319 LBFGS step = 0.001000000 Function value and RMS = -7.9162431319 0.1570339495 after 1 LBFGS steps Eigenvalue % change = 0.157357986 Proposed step size: 0.002285327 D,D2,D3,E+,E-,E = -7.90134 -7.92795 -7.87473 -10088.702756328508 -10088.702752882615 -10088.702750654891 Predicted gradient component = -0.0017229468 New energy: -7.9279515502 LBFGS step = 0.002285327 Function value and RMS = -7.9279515502 0.0150308249 after 2 LBFGS steps Eigenvalue % change = 0.147685291 Proposed step size: 0.000223505 D,D2,D3,E+,E-,E = -7.86129 -7.92814 -7.79445 -10088.702756303363 -10088.702752867714 -10088.702750654891 Predicted gradient component = -0.0017178245 New energy: -7.9281400184 LBFGS step = 0.000223505 Function value and RMS = -7.9281400184 0.0121986088 after 3 LBFGS steps Eigenvalue % change = 0.002377206 Proposed step size: 0.001221457 D,D2,D3,E+,E-,E = -7.88271 -7.92859 -7.83684 -10088.702756284736 -10088.702752907760 -10088.702750654891 Predicted gradient component = -0.0016884878 New energy: -7.9285901613 LBFGS step = 0.001221457 Function value and RMS = -7.9285901613 0.0141467301 after 4 LBFGS steps Eigenvalue % change = 0.005677464 Proposed step size: 0.000841575 D,D2,D3,E+,E-,E = -7.81752 -7.92837 -7.70667 -10088.702756251208 -10088.702752876095 -10088.702750654891 Predicted gradient component = -0.0016875565 New energy: -7.9283706996 LBFGS step = 0.000841575 Function value and RMS = -7.9283706996 0.0350374612 after 5 LBFGS steps Eigenvalue % change = 0.002768055 Proposed step size: 0.000489762 D,D2,D3,E+,E-,E = -7.85012 -7.92873 -7.77151 -10088.702756301500 -10088.702752858400 -10088.702750654891 Predicted gradient component = -0.0017215498 New energy: -7.9287268631 LBFGS step = 0.000489762 Function value and RMS = -7.9287268631 0.0064562861 after 6 LBFGS steps Eigenvalue % change = 0.004492064 Proposed step size: 0.000095325 D,D2,D3,E+,E-,E = -7.89203 -7.92876 -7.85530 -10088.702756329440 -10088.702752872370 -10088.702750654891 Predicted gradient component = -0.0017285347 New energy: -7.9287564003 LBFGS step = 0.000095325 Function value and RMS = -7.9287564003 0.0047970966 after 7 LBFGS steps Eigenvalue % change = 0.000372534 Proposed step size: 0.000508080 D,D2,D3,E+,E-,E = -7.86129 -7.92883 -7.79375 -10088.702756302431 -10088.702752868645 -10088.702750654891 Predicted gradient component = -0.0017168932 New energy: -7.9288343544 LBFGS step = 0.000508080 Function value and RMS = -7.9288343544 0.0043200978 after 8 LBFGS steps Eigenvalue % change = 0.000983172 Proposed step size: 0.000312952 D,D2,D3,E+,E-,E = -7.80262 -7.92887 -7.67637 -10088.702756269835 -10088.702752842568 -10088.702750654891 Predicted gradient component = -0.0017136335 New energy: -7.9288725987 LBFGS step = 0.000312952 Function value and RMS = -7.9288725987 0.0037930965 after 9 LBFGS steps Eigenvalue % change = 0.000482341 Proposed step size: 0.000704469 D,D2,D3,E+,E-,E = -7.81007 -7.92887 -7.69127 -10088.702756287530 -10088.702752832323 -10088.702750654891 Predicted gradient component = -0.0017276034 New energy: -7.9288749409 LBFGS step = 0.000704469 Function value and RMS = -7.9288749409 0.0117398741 after 10 LBFGS steps Eigenvalue % change = 0.000029541 Proposed step size: 0.000128682 D,D2,D3,E+,E-,E = -7.81287 -7.92892 -7.69681 -10088.702756289393 -10088.702752833255 -10088.702750654891 Predicted gradient component = -0.0017280690 New energy: -7.9289221925 LBFGS step = 0.000128682 Function value and RMS = -7.9289221925 0.0030427263 after 11 LBFGS steps Eigenvalue % change = 0.000595939 Proposed step size: 0.000074932 D,D2,D3,E+,E-,E = -7.82404 -7.92893 -7.71915 -10088.702756281011 -10088.702752852812 -10088.702750654891 Predicted gradient component = -0.0017140992 New energy: -7.9289317178 LBFGS step = 0.000074932 Function value and RMS = -7.9289317178 0.0026017566 after 12 LBFGS steps Eigenvalue % change = 0.000120134 Proposed step size: 0.000471472 D,D2,D3,E+,E-,E = -7.83801 -7.92897 -7.74706 -10088.702756226994 -10088.702752920799 -10088.702750654891 Predicted gradient component = -0.0016530976 New energy: -7.9289664046 LBFGS step = 0.000471472 Function value and RMS = -7.9289664046 0.0037615654 after 13 LBFGS steps Eigenvalue % change = 0.000437469 Proposed step size: 0.000655317 D,D2,D3,E+,E-,E = -7.90413 -7.92897 -7.87929 -10088.702756234445 -10088.702752979472 -10088.702750654891 Predicted gradient component = -0.0016274862 New energy: -7.9289746837 LBFGS step = 0.000655317 Function value and RMS = -7.9289746837 0.0091774627 after 14 LBFGS steps Eigenvalue % change = 0.000104417 Proposed step size: 0.000153135 D,D2,D3,E+,E-,E = -7.84639 -7.92901 -7.76378 -10088.702756215818 -10088.702752940357 -10088.702750654891 Predicted gradient component = -0.0016377307 New energy: -7.9290055931 LBFGS step = 0.000153135 Function value and RMS = -7.9290055931 0.0035205233 after 15 LBFGS steps Eigenvalue % change = 0.000389826 Proposed step size: 0.000242884 D,D2,D3,E+,E-,E = -7.86036 -7.92902 -7.79170 -10088.702756213956 -10088.702752956189 -10088.702750654891 Predicted gradient component = -0.0016288832 New energy: -7.9290215421 LBFGS step = 0.000242884 Function value and RMS = -7.9290215421 0.0026378865 after 16 LBFGS steps Eigenvalue % change = 0.000201148 Proposed step size: 0.000459639 D,D2,D3,E+,E-,E = -7.85571 -7.92904 -7.78237 -10088.702756212093 -10088.702752953395 -10088.702750654891 Predicted gradient component = -0.0016293488 New energy: -7.9290426260 LBFGS step = 0.000459639 Function value and RMS = -7.9290426260 0.0033571112 after 17 LBFGS steps Eigenvalue % change = 0.000265907 Proposed step size: 0.000599713 D,D2,D3,E+,E-,E = -7.87340 -7.92907 -7.81773 -10088.702756221406 -10088.702752961777 -10088.702750654891 Predicted gradient component = -0.0016298145 New energy: -7.9290678088 LBFGS step = 0.000599713 Function value and RMS = -7.9290678088 0.0035853343 after 18 LBFGS steps Eigenvalue % change = 0.000317602 Proposed step size: 0.001000646 D,D2,D3,E+,E-,E = -7.84826 -7.92903 -7.76748 -10088.702756174840 -10088.702752983198 -10088.702750654891 Predicted gradient component = -0.0015958212 New energy: -7.9290284838 LBFGS step = 0.001000646 Function value and RMS = -7.9290284838 0.0134054410 after 19 LBFGS steps Eigenvalue % change = 0.000495962 Proposed step size: 0.000484969 D,D2,D3,E+,E-,E = -7.82404 -7.92909 -7.71900 -10088.702756154351 -10088.702752979472 -10088.702750654891 Predicted gradient component = -0.0015874393 New energy: -7.9290863439 LBFGS step = 0.000484969 Function value and RMS = -7.9290863439 0.0018360220 after 20 LBFGS steps Eigenvalue % change = 0.000729720 Proposed step size: 0.000047102 D,D2,D3,E+,E-,E = -7.89110 -7.92909 -7.85310 -10088.702756173909 -10088.702753026970 -10088.702750654891 Predicted gradient component = -0.0015734695 New energy: -7.9290893522 LBFGS step = 0.000047102 Function value and RMS = -7.9290893522 0.0015451823 after 21 LBFGS steps Eigenvalue % change = 0.000037939 Proposed step size: 0.000188466 D,D2,D3,E+,E-,E = -7.80355 -7.92910 -7.67800 -10088.702756144106 -10088.702752969228 -10088.702750654891 Predicted gradient component = -0.0015874393 New energy: -7.9290993009 LBFGS step = 0.000188466 Function value and RMS = -7.9290993009 0.0019986758 after 22 LBFGS steps Eigenvalue % change = 0.000125470 Proposed step size: 0.000265132 D,D2,D3,E+,E-,E = -7.87620 -7.92911 -7.82328 -10088.702756153420 -10088.702753032558 -10088.702750654891 Predicted gradient component = -0.0015604310 New energy: -7.9291084466 LBFGS step = 0.000265132 Function value and RMS = -7.9291084466 0.0022228850 after 23 LBFGS steps Eigenvalue % change = 0.000115344 Proposed step size: 0.000763194 D,D2,D3,E+,E-,E = -7.85477 -7.92909 -7.78046 -10088.702756166458 -10088.702752998099 -10088.702750654891 Predicted gradient component = -0.0015841797 New energy: -7.9290852957 LBFGS step = 0.000763194 Function value and RMS = -7.9290852957 0.0107533417 after 24 LBFGS steps Eigenvalue % change = 0.000291974 Proposed step size: 0.000208588 D,D2,D3,E+,E-,E = -7.87340 -7.92912 -7.81768 -10088.702756184153 -10088.702752999030 -10088.702750654891 Predicted gradient component = -0.0015925616 New energy: -7.9291207606 LBFGS step = 0.000208588 Function value and RMS = -7.9291207606 0.0014106275 after 25 LBFGS steps Eigenvalue % change = 0.000447273 Proposed step size: 0.000047324 D,D2,D3,E+,E-,E = -7.84080 -7.92912 -7.75249 -10088.702756146900 -10088.702753003687 -10088.702750654891 Predicted gradient component = -0.0015716068 New energy: -7.9291226091 LBFGS step = 0.000047324 Function value and RMS = -7.9291226091 0.0010180301 after 26 LBFGS steps Eigenvalue % change = 0.000023313 Proposed step size: 0.000154175 D,D2,D3,E+,E-,E = -7.89203 -7.92913 -7.85493 -10088.702756208368 -10088.702752993442 -10088.702750654891 Predicted gradient component = -0.0016074628 New energy: -7.9291259192 LBFGS step = 0.000154175 Function value and RMS = -7.9291259192 0.0010579186 after 27 LBFGS steps Eigenvalue % change = 0.000041746 Proposed step size: 0.000124480 D,D2,D3,E+,E-,E = -7.87899 -7.92913 -7.82885 -10088.702756215818 -10088.702752972953 -10088.702750654891 Predicted gradient component = -0.0016214326 New energy: -7.9291279028 LBFGS step = 0.000124480 Function value and RMS = -7.9291279028 0.0017973983 after 28 LBFGS steps Eigenvalue % change = 0.000025017 Proposed step size: 0.000118803 D,D2,D3,E+,E-,E = -7.86781 -7.92913 -7.80650 -10088.702756204642 -10088.702752972953 -10088.702750654891 Predicted gradient component = -0.0016158447 New energy: -7.9291302013 LBFGS step = 0.000118803 Function value and RMS = -7.9291302013 0.0009104044 after 29 LBFGS steps Eigenvalue % change = 0.000028989 Proposed step size: 0.000078833 D,D2,D3,E+,E-,E = -7.80635 -7.92913 -7.68356 -10088.702756157145 -10088.702752958983 -10088.702750654891 Predicted gradient component = -0.0015990809 New energy: -7.9291318604 LBFGS step = 0.000078833 Function value and RMS = -7.9291318604 0.0008188581 after 30 LBFGS steps Eigenvalue % change = 0.000020924 Proposed step size: 0.000120633 D,D2,D3,E+,E-,E = -7.82032 -7.92913 -7.71150 -10088.702756145038 -10088.702752985060 -10088.702750654891 Predicted gradient component = -0.0015799887 New energy: -7.9291335834 LBFGS step = 0.000120633 Function value and RMS = -7.9291335834 0.0013324011 after 31 LBFGS steps Eigenvalue % change = 0.000021730 Proposed step size: 0.000120120 D,D2,D3,E+,E-,E = -7.82311 -7.92914 -7.71708 -10088.702756156214 -10088.702752976678 -10088.702750654891 Predicted gradient component = -0.0015897676 New energy: -7.9291350368 LBFGS step = 0.000120120 Function value and RMS = -7.9291350368 0.0011877447 after 32 LBFGS steps Eigenvalue % change = 0.000018330 Proposed step size: 0.000054781 D,D2,D3,E+,E-,E = -7.84919 -7.92914 -7.76924 -10088.702756185085 -10088.702752973884 -10088.702750654891 Predicted gradient component = -0.0016056001 New energy: -7.9291360843 LBFGS step = 0.000054781 Function value and RMS = -7.9291360843 0.0007100984 after 33 LBFGS steps Eigenvalue % change = 0.000013210 Proposed step size: 0.000090941 D,D2,D3,E+,E-,E = -7.81380 -7.92914 -7.69846 -10088.702756166458 -10088.702752957121 -10088.702750654891 Predicted gradient component = -0.0016046688 New energy: -7.9291371789 LBFGS step = 0.000090941 Function value and RMS = -7.9291371789 0.0006576743 after 34 LBFGS steps Eigenvalue % change = 0.000013805 Proposed step size: 0.000055902 D,D2,D3,E+,E-,E = -7.84174 -7.92914 -7.75433 -10088.702756172977 -10088.702752978541 -10088.702750654891 Predicted gradient component = -0.0015972182 New energy: -7.9291376120 LBFGS step = 0.000055902 Function value and RMS = -7.9291376120 0.0008809832 after 35 LBFGS steps Eigenvalue % change = 0.000005462 Proposed step size: 0.000040765 D,D2,D3,E+,E-,E = -7.83708 -7.92914 -7.74502 -10088.702756157145 -10088.702752989717 -10088.702750654891 Predicted gradient component = -0.0015837140 New energy: -7.9291381096 LBFGS step = 0.000040765 Function value and RMS = -7.9291381096 0.0005809621 after 36 LBFGS steps Eigenvalue % change = 0.000006276 Proposed step size: 0.000061861 D,D2,D3,E+,E-,E = -7.83429 -7.92914 -7.73943 -10088.702756162733 -10088.702752981335 -10088.702750654891 Predicted gradient component = -0.0015906990 New energy: -7.9291386003 LBFGS step = 0.000061861 Function value and RMS = -7.9291386003 0.0004503211 after 37 LBFGS steps Eigenvalue % change = 0.000006188 Proposed step size: 0.000032424 D,D2,D3,E+,E-,E = -7.85850 -7.92914 -7.78786 -10088.702756177634 -10088.702752990648 -10088.702750654891 Predicted gradient component = -0.0015934929 New energy: -7.9291388440 LBFGS step = 0.000032424 Function value and RMS = -7.9291388440 0.0005581543 after 38 LBFGS steps Eigenvalue % change = 0.000003074 Proposed step size: 0.000020421 D,D2,D3,E+,E-,E = -7.81100 -7.92914 -7.69287 -10088.702756145969 -10088.702752974816 -10088.702750654891 Predicted gradient component = -0.0015855767 New energy: -7.9291390826 LBFGS step = 0.000020421 Function value and RMS = -7.9291390826 0.0004536221 after 39 LBFGS steps Eigenvalue % change = 0.000003009 Proposed step size: 0.000072112 D,D2,D3,E+,E-,E = -7.83708 -7.92914 -7.74502 -10088.702756157145 -10088.702752989717 -10088.702750654891 Predicted gradient component = -0.0015837140 New energy: -7.9291395015 LBFGS step = 0.000072112 Function value and RMS = -7.9291395015 0.0005683766 after 40 LBFGS steps Eigenvalue % change = 0.000005284 Proposed step size: 0.000035312 D,D2,D3,E+,E-,E = -7.79331 -7.92914 -7.65748 -10088.702756130137 -10088.702752972953 -10088.702750654891 Predicted gradient component = -0.0015785918 New energy: -7.9291395978 LBFGS step = 0.000035312 Function value and RMS = -7.9291395978 0.0005398317 after 41 LBFGS steps Eigenvalue % change = 0.000001214 Proposed step size: 0.000007782 D,D2,D3,E+,E-,E = -7.84453 -7.92914 -7.75992 -10088.702756171115 -10088.702752983198 -10088.702750654891 Predicted gradient component = -0.0015939586 New energy: -7.9291397443 LBFGS step = 0.000007782 Function value and RMS = -7.9291397443 0.0002901997 after 42 LBFGS steps Eigenvalue % change = 0.000001848 Diagonal inverse Hessian elements = 0.0001949556 Reason for termination: Convergence achieved Smallest eigenvalue converged in 42 steps value is -7.929140 overlap 0.999976 EF step uphill of magnitude 0.000200 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.001586 -7.929140 -0.000200 0.354312 0.000167 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7027504444 0.0111889918 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0039209884 New energy: -10088.7030689213 LBFGS step = 0.003920988 Function value and RMS = -10088.7030689213 0.0077741630 after 1 LBFGS steps Proposed step size: 0.0050871474 New energy: -10088.7033811882 LBFGS step = 0.005087147 Function value and RMS = -10088.7033811882 0.0095314932 after 2 LBFGS steps Proposed step size: 0.0066717715 New energy: -10088.7039086344 LBFGS step = 0.006671772 Function value and RMS = -10088.7039086344 0.0124430820 after 3 LBFGS steps Proposed step size: 0.0165528308 New energy: -10088.7042651288 LBFGS step = 0.016552831 Function value and RMS = -10088.7042651288 0.0292402283 after 4 LBFGS steps Proposed step size: 0.0014362314 New energy: -10088.7051325133 LBFGS step = 0.001436231 Function value and RMS = -10088.7051325133 0.0101714546 after 5 LBFGS steps Proposed step size: 0.0019597667 New energy: -10088.7054277845 LBFGS step = 0.001959767 Function value and RMS = -10088.7054277845 0.0090969544 after 6 LBFGS steps Proposed step size: 0.0027654162 New energy: -10088.7058429262 LBFGS step = 0.002765416 Function value and RMS = -10088.7058429262 0.0118933015 after 7 LBFGS steps Proposed step size: 0.0074893377 New energy: -10088.7061385550 LBFGS step = 0.007489338 Function value and RMS = -10088.7061385550 0.0223794731 after 8 LBFGS steps Proposed step size: 0.0028469783 New energy: -10088.7066096151 LBFGS step = 0.002846978 Function value and RMS = -10088.7066096151 0.0097751643 after 9 LBFGS steps Proposed step size: 0.0054894047 New energy: -10088.7069636397 LBFGS step = 0.005489405 Function value and RMS = -10088.7069636397 0.0089993304 after 10 LBFGS steps Proposed step size: 0.0052741127 New energy: -10088.7072802158 LBFGS step = 0.005274113 Function value and RMS = -10088.7072802158 0.0105205613 after 11 LBFGS steps Proposed step size: 0.0105466343 New energy: -10088.7078328747 LBFGS step = 0.010546634 Function value and RMS = -10088.7078328747 0.0208034666 after 12 LBFGS steps Proposed step size: 0.0084262049 New energy: -10088.7083880687 LBFGS step = 0.008426205 Function value and RMS = -10088.7083880687 0.0107585671 after 13 LBFGS steps Proposed step size: 0.0016008859 New energy: -10088.7086816970 LBFGS step = 0.001600886 Function value and RMS = -10088.7086816970 0.0076573611 after 14 LBFGS steps Proposed step size: 0.0024483913 New energy: -10088.7091018502 LBFGS step = 0.002448391 Function value and RMS = -10088.7091018502 0.0104955826 after 15 LBFGS steps Proposed step size: 0.0051319636 New energy: -10088.7093310039 LBFGS step = 0.005131964 Function value and RMS = -10088.7093310039 0.0212721140 after 16 LBFGS steps Proposed step size: 0.0030984570 New energy: -10088.7097293157 LBFGS step = 0.003098457 Function value and RMS = -10088.7097293157 0.0120064463 after 17 LBFGS steps Proposed step size: 0.0096527002 New energy: -10088.7102880497 LBFGS step = 0.009652700 Function value and RMS = -10088.7102880497 0.0102410698 after 18 LBFGS steps Proposed step size: 0.0069415568 New energy: -10088.7106340071 LBFGS step = 0.006941557 Function value and RMS = -10088.7106340071 0.0118203176 after 19 LBFGS steps Proposed step size: 0.0124919270 New energy: -10088.7114599012 LBFGS step = 0.012491927 Function value and RMS = -10088.7114599012 0.0137873330 after 20 LBFGS steps Proposed step size: 0.0236659900 New energy: -10088.7093276549 Function increased from -10088.7114599012 to -10088.7093276549 - reducing step size to 0.0023665990 New energy: -10088.7116466425 LBFGS step = 0.002366599 Function value and RMS = -10088.7116466425 0.0117963982 after 21 LBFGS steps Proposed step size: 0.0099470058 New energy: -10088.7122708252 LBFGS step = 0.009947006 Function value and RMS = -10088.7122708252 0.0091484409 after 22 LBFGS steps Proposed step size: 0.0070087155 New energy: -10088.7127731275 LBFGS step = 0.007008715 Function value and RMS = -10088.7127731275 0.0104837425 after 23 LBFGS steps Proposed step size: 0.0156819880 New energy: -10088.7132649282 LBFGS step = 0.015681988 Function value and RMS = -10088.7132649282 0.0217221649 after 24 LBFGS steps Proposed step size: 0.0023347709 New energy: -10088.7137786523 LBFGS step = 0.002334771 Function value and RMS = -10088.7137786523 0.0104253152 after 25 LBFGS steps Proposed step size: 0.0012537770 New energy: -10088.7140173968 LBFGS step = 0.001253777 Function value and RMS = -10088.7140173968 0.0096129154 after 26 LBFGS steps Proposed step size: 0.0037291001 New energy: -10088.7145015728 LBFGS step = 0.003729100 Function value and RMS = -10088.7145015728 0.0126217803 after 27 LBFGS steps Proposed step size: 0.0112048766 New energy: -10088.7148883985 LBFGS step = 0.011204877 Function value and RMS = -10088.7148883985 0.0239001448 after 28 LBFGS steps Proposed step size: 0.0063990784 New energy: -10088.7153883157 LBFGS step = 0.006399078 Function value and RMS = -10088.7153883157 0.0118516945 after 29 LBFGS steps Proposed step size: 0.0078795169 New energy: -10088.7157454016 LBFGS step = 0.007879517 Function value and RMS = -10088.7157454016 0.0090771446 after 30 LBFGS steps Proposed step size: 0.0068072765 New energy: -10088.7160595283 LBFGS step = 0.006807277 Function value and RMS = -10088.7160595283 0.0113490441 after 31 LBFGS steps Proposed step size: 0.0101511509 New energy: -10088.7166359443 LBFGS step = 0.010151151 Function value and RMS = -10088.7166359443 0.0136344413 after 32 LBFGS steps Proposed step size: 0.0156270733 New energy: -10088.7163182385 Function increased from -10088.7166359443 to -10088.7163182385 - reducing step size to 0.0015627073 New energy: -10088.7167516230 LBFGS step = 0.001562707 Function value and RMS = -10088.7167516230 0.0126910477 after 33 LBFGS steps Proposed step size: 0.0088035859 New energy: -10088.7173258644 LBFGS step = 0.008803586 Function value and RMS = -10088.7173258644 0.0091340026 after 34 LBFGS steps Proposed step size: 0.0044328553 New energy: -10088.7177119879 LBFGS step = 0.004432855 Function value and RMS = -10088.7177119879 0.0104742740 after 35 LBFGS steps Proposed step size: 0.0082468237 New energy: -10088.7181398589 LBFGS step = 0.008246824 Function value and RMS = -10088.7181398589 0.0120740490 after 36 LBFGS steps Proposed step size: 0.0012059673 New energy: -10088.7183794128 LBFGS step = 0.001205967 Function value and RMS = -10088.7183794128 0.0073843373 after 37 LBFGS steps Proposed step size: 0.0013258402 New energy: -10088.7185415560 LBFGS step = 0.001325840 Function value and RMS = -10088.7185415560 0.0067345611 after 38 LBFGS steps Proposed step size: 0.0049921245 New energy: -10088.7187466370 LBFGS step = 0.004992125 Function value and RMS = -10088.7187466370 0.0105179408 after 39 LBFGS steps Proposed step size: 0.0058638818 New energy: -10088.7189694615 LBFGS step = 0.005863882 Function value and RMS = -10088.7189694615 0.0088000971 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005313585 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0088001 Beginning of optimization cycle 7. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80635 -7.81303 -7.79966 -10088.718974141404 -10088.718972587958 -10088.718969461508 Predicted gradient component = -0.0007767230 Function value and RMS = -7.8130324645 0.0623047024 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2476592361 ,factor on device: 0.2476592361 ,G norm: 4.0378062046 Proposed step size: 0.4037806205 D,D2,D3,E+,E-,E = 14.38335 14.39088 14.37581 -10088.718961520121 -10088.718963019550 -10088.718969461508 Predicted gradient component = 0.0007497147 New energy: 14.3908840235 Function increased from -7.8130324645 to 14.3908840235 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.68434 -7.62513 -7.74355 -10088.718973905779 -10088.718972701579 -10088.718969461508 Predicted gradient component = -0.0006021000 New energy: -7.6251322056 Function increased from -7.8130324645 to -7.6251322056 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.79051 -7.81479 -7.76624 -10088.718974079937 -10088.718972633593 -10088.718969461508 Predicted gradient component = -0.0007231720 New energy: -7.8147873179 LBFGS step = 0.001000000 Function value and RMS = -7.8147873179 0.0151782663 after 1 LBFGS steps Eigenvalue % change = 0.022455550 Proposed step size: 0.000178450 D,D2,D3,E+,E-,E = -7.87526 -7.81491 -7.93562 -10088.718974154443 -10088.718972643837 -10088.718969461508 Predicted gradient component = -0.0007553026 New energy: -7.8149067219 LBFGS step = 0.000178450 Function value and RMS = -7.8149067219 0.0081691887 after 2 LBFGS steps Eigenvalue % change = 0.001527900 Proposed step size: 0.000234087 D,D2,D3,E+,E-,E = -7.80076 -7.81500 -7.78652 -10088.718974114396 -10088.718972609378 -10088.718969461508 Predicted gradient component = -0.0007525086 New energy: -7.8149953778 LBFGS step = 0.000234087 Function value and RMS = -7.8149953778 0.0072256409 after 3 LBFGS steps Eigenvalue % change = 0.001134433 Proposed step size: 0.000430884 D,D2,D3,E+,E-,E = -7.81287 -7.81510 -7.81063 -10088.718974167481 -10088.718972568400 -10088.718969461508 Predicted gradient component = -0.0007995404 New energy: -7.8150964029 LBFGS step = 0.000430884 Function value and RMS = -7.8150964029 0.0078807193 after 4 LBFGS steps Eigenvalue % change = 0.001292692 Proposed step size: 0.000552501 D,D2,D3,E+,E-,E = -7.82311 -7.81511 -7.83111 -10088.718974140473 -10088.718972605653 -10088.718969461508 Predicted gradient component = -0.0007674098 New energy: -7.8151088237 LBFGS step = 0.000552501 Function value and RMS = -7.8151088237 0.0143195987 after 5 LBFGS steps Eigenvalue % change = 0.000158932 Proposed step size: 0.000130231 D,D2,D3,E+,E-,E = -7.81566 -7.81517 -7.81614 -10088.718974147923 -10088.718972590752 -10088.718969461508 Predicted gradient component = -0.0007785857 New energy: -7.8151737510 LBFGS step = 0.000130231 Function value and RMS = -7.8151737510 0.0037833293 after 6 LBFGS steps Eigenvalue % change = 0.000830786 Proposed step size: 0.000069055 D,D2,D3,E+,E-,E = -7.80076 -7.81519 -7.78633 -10088.718974151649 -10088.718972572125 -10088.718969461508 Predicted gradient component = -0.0007897615 New energy: -7.8151862988 LBFGS step = 0.000069055 Function value and RMS = -7.8151862988 0.0028518050 after 7 LBFGS steps Eigenvalue % change = 0.000160556 Proposed step size: 0.000207337 D,D2,D3,E+,E-,E = -7.79610 -7.81521 -7.77699 -10088.718974137679 -10088.718972581439 -10088.718969461508 Predicted gradient component = -0.0007781200 New energy: -7.8152084487 LBFGS step = 0.000207337 Function value and RMS = -7.8152084487 0.0036918776 after 8 LBFGS steps Eigenvalue % change = 0.000283421 Proposed step size: 0.000305172 D,D2,D3,E+,E-,E = -7.78586 -7.81523 -7.75648 -10088.718974141404 -10088.718972567469 -10088.718969461508 Predicted gradient component = -0.0007869676 New energy: -7.8152338359 LBFGS step = 0.000305172 Function value and RMS = -7.8152338359 0.0040792391 after 9 LBFGS steps Eigenvalue % change = 0.000324842 Proposed step size: 0.000676238 D,D2,D3,E+,E-,E = -7.83242 -7.81522 -7.84962 -10088.718974171206 -10088.718972584233 -10088.718969461508 Predicted gradient component = -0.0007934868 New energy: -7.8152243538 LBFGS step = 0.000676238 Function value and RMS = -7.8152243538 0.0116052822 after 10 LBFGS steps Eigenvalue % change = 0.000121328 Proposed step size: 0.000143411 D,D2,D3,E+,E-,E = -7.77282 -7.81527 -7.73037 -10088.718974121846 -10088.718972573988 -10088.718969461508 Predicted gradient component = -0.0007739291 New energy: -7.8152679962 LBFGS step = 0.000143411 Function value and RMS = -7.8152679962 0.0026266341 after 11 LBFGS steps Eigenvalue % change = 0.000558425 Proposed step size: 0.000055835 D,D2,D3,E+,E-,E = -7.80448 -7.81528 -7.79369 -10088.718974135816 -10088.718972591683 -10088.718969461508 Predicted gradient component = -0.0007720664 New energy: -7.8152751097 LBFGS step = 0.000055835 Function value and RMS = -7.8152751097 0.0020615363 after 12 LBFGS steps Eigenvalue % change = 0.000091020 Proposed step size: 0.000222314 D,D2,D3,E+,E-,E = -7.81100 -7.81529 -7.80672 -10088.718974135816 -10088.718972598203 -10088.718969461508 Predicted gradient component = -0.0007688068 New energy: -7.8152891704 LBFGS step = 0.000222314 Function value and RMS = -7.8152891704 0.0026740488 after 13 LBFGS steps Eigenvalue % change = 0.000179913 Proposed step size: 0.000296773 D,D2,D3,E+,E-,E = -7.82218 -7.81530 -7.82905 -10088.718974146061 -10088.718972599134 -10088.718969461508 Predicted gradient component = -0.0007734634 New energy: -7.8153031282 LBFGS step = 0.000296773 Function value and RMS = -7.8153031282 0.0026131752 after 14 LBFGS steps Eigenvalue % change = 0.000178596 Proposed step size: 0.000641767 D,D2,D3,E+,E-,E = -7.82870 -7.81529 -7.84211 -10088.718974144198 -10088.718972607516 -10088.718969461508 Predicted gradient component = -0.0007683411 New energy: -7.8152854289 LBFGS step = 0.000641767 Function value and RMS = -7.8152854289 0.0106341760 after 15 LBFGS steps Eigenvalue % change = 0.000226471 Proposed step size: 0.000154653 D,D2,D3,E+,E-,E = -7.86781 -7.81532 -7.92031 -10088.718974137679 -10088.718972653151 -10088.718969461508 Predicted gradient component = -0.0007422641 New energy: -7.8153202114 LBFGS step = 0.000154653 Function value and RMS = -7.8153202114 0.0018361257 after 16 LBFGS steps Eigenvalue % change = 0.000445056 Proposed step size: 0.000039623 D,D2,D3,E+,E-,E = -7.83149 -7.81532 -7.84766 -10088.718974117190 -10088.718972637318 -10088.718969461508 Predicted gradient component = -0.0007399358 New energy: -7.8153234351 LBFGS step = 0.000039623 Function value and RMS = -7.8153234351 0.0013323701 after 17 LBFGS steps Eigenvalue % change = 0.000041248 Proposed step size: 0.000199732 D,D2,D3,E+,E-,E = -7.87247 -7.81533 -7.92961 -10088.718974150717 -10088.718972644769 -10088.718969461508 Predicted gradient component = -0.0007529743 New energy: -7.8153302290 LBFGS step = 0.000199732 Function value and RMS = -7.8153302290 0.0016338036 after 18 LBFGS steps Eigenvalue % change = 0.000086931 Proposed step size: 0.000194794 D,D2,D3,E+,E-,E = -7.86409 -7.81533 -7.91284 -10088.718974150717 -10088.718972636387 -10088.718969461508 Predicted gradient component = -0.0007571653 New energy: -7.8153329719 LBFGS step = 0.000194794 Function value and RMS = -7.8153329719 0.0030444233 after 19 LBFGS steps Eigenvalue % change = 0.000035096 Proposed step size: 0.000096561 D,D2,D3,E+,E-,E = -7.88178 -7.81534 -7.94823 -10088.718974139541 -10088.718972665258 -10088.718969461508 Predicted gradient component = -0.0007371418 New energy: -7.8153369753 LBFGS step = 0.000096561 Function value and RMS = -7.8153369753 0.0013510919 after 20 LBFGS steps Eigenvalue % change = 0.000051226 Proposed step size: 0.000098970 D,D2,D3,E+,E-,E = -7.83522 -7.81534 -7.85509 -10088.718974119052 -10088.718972639181 -10088.718969461508 Predicted gradient component = -0.0007399358 New energy: -7.8153395653 LBFGS step = 0.000098970 Function value and RMS = -7.8153395653 0.0010323945 after 21 LBFGS steps Eigenvalue % change = 0.000033139 Proposed step size: 0.000100888 D,D2,D3,E+,E-,E = -7.88923 -7.81534 -7.96313 -10088.718974126503 -10088.718972685747 -10088.718969461508 Predicted gradient component = -0.0007203780 New energy: -7.8153418137 LBFGS step = 0.000100888 Function value and RMS = -7.8153418137 0.0013357730 after 22 LBFGS steps Eigenvalue % change = 0.000028769 Proposed step size: 0.000212487 D,D2,D3,E+,E-,E = -7.82777 -7.81535 -7.84019 -10088.718974102288 -10088.718972648494 -10088.718969461508 Predicted gradient component = -0.0007268973 New energy: -7.8153462305 LBFGS step = 0.000212487 Function value and RMS = -7.8153462305 0.0016957649 after 23 LBFGS steps Eigenvalue % change = 0.000056514 Proposed step size: 0.000428313 D,D2,D3,E+,E-,E = -7.79890 -7.81534 -7.78245 -10088.718974144198 -10088.718972577713 -10088.718969461508 Predicted gradient component = -0.0007832423 New energy: -7.8153418128 LBFGS step = 0.000428313 Function value and RMS = -7.8153418128 0.0053929250 after 24 LBFGS steps Eigenvalue % change = 0.000056526 Proposed step size: 0.000143778 D,D2,D3,E+,E-,E = -7.83708 -7.81535 -7.85881 -10088.718974107876 -10088.718972652219 -10088.718969461508 Predicted gradient component = -0.0007278286 New energy: -7.8153512085 LBFGS step = 0.000143778 Function value and RMS = -7.8153512085 0.0010016639 after 25 LBFGS steps Eigenvalue % change = 0.000120222 Proposed step size: 0.000023036 D,D2,D3,E+,E-,E = -7.81473 -7.81535 -7.81410 -10088.718974099495 -10088.718972638249 -10088.718969461508 Predicted gradient component = -0.0007306226 New energy: -7.8153522077 LBFGS step = 0.000023036 Function value and RMS = -7.8153522077 0.0007372448 after 26 LBFGS steps Eigenvalue % change = 0.000012785 Proposed step size: 0.000083605 D,D2,D3,E+,E-,E = -7.83335 -7.81535 -7.85135 -10088.718974111602 -10088.718972644769 -10088.718969461508 Predicted gradient component = -0.0007334165 New energy: -7.8153539071 LBFGS step = 0.000083605 Function value and RMS = -7.8153539071 0.0008649859 after 27 LBFGS steps Eigenvalue % change = 0.000021744 Proposed step size: 0.000107365 D,D2,D3,E+,E-,E = -7.83708 -7.81536 -7.85880 -10088.718974130228 -10088.718972629867 -10088.718969461508 Predicted gradient component = -0.0007501803 New energy: -7.8153554375 LBFGS step = 0.000107365 Function value and RMS = -7.8153554375 0.0009616045 after 28 LBFGS steps Eigenvalue % change = 0.000019582 Proposed step size: 0.000257414 D,D2,D3,E+,E-,E = -7.79610 -7.81536 -7.77685 -10088.718974075280 -10088.718972643837 -10088.718969461508 Predicted gradient component = -0.0007157214 New energy: -7.8153557453 LBFGS step = 0.000257414 Function value and RMS = -7.8153557453 0.0021848235 after 29 LBFGS steps Eigenvalue % change = 0.000003938 Proposed step size: 0.000043380 D,D2,D3,E+,E-,E = -7.80169 -7.81536 -7.78802 -10088.718974084593 -10088.718972640112 -10088.718969461508 Predicted gradient component = -0.0007222407 New energy: -7.8153577257 LBFGS step = 0.000043380 Function value and RMS = -7.8153577257 0.0005988643 after 30 LBFGS steps Eigenvalue % change = 0.000025340 Proposed step size: 0.000018100 D,D2,D3,E+,E-,E = -7.76537 -7.81536 -7.71538 -10088.718974061310 -10088.718972627074 -10088.718969461508 Predicted gradient component = -0.0007171184 New energy: -7.8153582157 LBFGS step = 0.000018100 Function value and RMS = -7.8153582157 0.0005617659 after 31 LBFGS steps Eigenvalue % change = 0.000006269 Proposed step size: 0.000067185 D,D2,D3,E+,E-,E = -7.83522 -7.81536 -7.85507 -10088.718974110670 -10088.718972647563 -10088.718969461508 Predicted gradient component = -0.0007315539 New energy: -7.8153591877 LBFGS step = 0.000067185 Function value and RMS = -7.8153591877 0.0007231674 after 32 LBFGS steps Eigenvalue % change = 0.000012438 Proposed step size: 0.000127756 D,D2,D3,E+,E-,E = -7.82870 -7.81536 -7.84204 -10088.718974120915 -10088.718972630799 -10088.718969461508 Predicted gradient component = -0.0007450581 New energy: -7.8153592461 LBFGS step = 0.000127756 Function value and RMS = -7.8153592461 0.0018851305 after 33 LBFGS steps Eigenvalue % change = 0.000000747 Proposed step size: 0.000022108 D,D2,D3,E+,E-,E = -7.78679 -7.81536 -7.75822 -10088.718974086456 -10088.718972623348 -10088.718969461508 Predicted gradient component = -0.0007315539 New energy: -7.8153603959 LBFGS step = 0.000022108 Function value and RMS = -7.8153603959 0.0005472179 after 34 LBFGS steps Eigenvalue % change = 0.000014713 Proposed step size: 0.000027081 D,D2,D3,E+,E-,E = -7.77841 -7.81536 -7.74145 -10088.718974085525 -10088.718972615898 -10088.718969461508 Predicted gradient component = -0.0007348135 New energy: -7.8153606731 LBFGS step = 0.000027081 Function value and RMS = -7.8153606731 0.0003560371 after 35 LBFGS steps Eigenvalue % change = 0.000003547 Proposed step size: 0.000050158 D,D2,D3,E+,E-,E = -7.80262 -7.81536 -7.78988 -10088.718974128366 -10088.718972597271 -10088.718969461508 Predicted gradient component = -0.0007655472 New energy: -7.8153609730 LBFGS step = 0.000050158 Function value and RMS = -7.8153609730 0.0004010701 after 36 LBFGS steps Eigenvalue % change = 0.000003837 Proposed step size: 0.000046714 D,D2,D3,E+,E-,E = -7.84639 -7.81536 -7.87742 -10088.718974123709 -10088.718972645700 -10088.718969461508 Predicted gradient component = -0.0007390045 New energy: -7.8153613032 LBFGS step = 0.000046714 Function value and RMS = -7.8153613032 0.0004169526 after 37 LBFGS steps Eigenvalue % change = 0.000004224 Proposed step size: 0.000071593 D,D2,D3,E+,E-,E = -7.86036 -7.81536 -7.90536 -10088.718974116258 -10088.718972667120 -10088.718969461508 Predicted gradient component = -0.0007245690 New energy: -7.8153613312 LBFGS step = 0.000071593 Function value and RMS = -7.8153613312 0.0008697037 after 38 LBFGS steps Eigenvalue % change = 0.000000359 Proposed step size: 0.000025587 D,D2,D3,E+,E-,E = -7.84360 -7.81536 -7.87184 -10088.718974106014 -10088.718972660601 -10088.718969461508 Predicted gradient component = -0.0007227063 New energy: -7.8153615937 LBFGS step = 0.000025587 Function value and RMS = -7.8153615937 0.0002332175 after 39 LBFGS steps Eigenvalue % change = 0.000003359 Diagonal inverse Hessian elements = 0.0001645861 Reason for termination: Convergence achieved Smallest eigenvalue converged in 39 steps value is -7.815362 overlap 0.999992 EF step uphill of magnitude 0.000092 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000718 -7.815362 -0.000092 0.389743 0.000154 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7189694084 0.0088001005 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0040781457 New energy: -10088.7191572562 LBFGS step = 0.004078146 Function value and RMS = -10088.7191572562 0.0073965729 after 1 LBFGS steps Proposed step size: 0.0065562848 New energy: -10088.7194040669 LBFGS step = 0.006556285 Function value and RMS = -10088.7194040669 0.0100419885 after 2 LBFGS steps Proposed step size: 0.0024531581 New energy: -10088.7196185086 LBFGS step = 0.002453158 Function value and RMS = -10088.7196185086 0.0086152125 after 3 LBFGS steps Proposed step size: 0.0011536353 New energy: -10088.7197950650 LBFGS step = 0.001153635 Function value and RMS = -10088.7197950650 0.0075831687 after 4 LBFGS steps Proposed step size: 0.0042781502 New energy: -10088.7200212330 LBFGS step = 0.004278150 Function value and RMS = -10088.7200212330 0.0138477966 after 5 LBFGS steps Proposed step size: 0.0039058552 New energy: -10088.7202185458 LBFGS step = 0.003905855 Function value and RMS = -10088.7202185458 0.0079261189 after 6 LBFGS steps Proposed step size: 0.0026673756 New energy: -10088.7203264227 LBFGS step = 0.002667376 Function value and RMS = -10088.7203264227 0.0061652300 after 7 LBFGS steps Proposed step size: 0.0086627455 New energy: -10088.7205820605 LBFGS step = 0.008662745 Function value and RMS = -10088.7205820605 0.0081146238 after 8 LBFGS steps Proposed step size: 0.0074423583 New energy: -10088.7206662595 LBFGS step = 0.007442358 Function value and RMS = -10088.7206662595 0.0133538253 after 9 LBFGS steps Proposed step size: 0.0019822607 New energy: -10088.7208147440 LBFGS step = 0.001982261 Function value and RMS = -10088.7208147440 0.0061599288 after 10 LBFGS steps Proposed step size: 0.0022097215 New energy: -10088.7209435450 LBFGS step = 0.002209722 Function value and RMS = -10088.7209435450 0.0049773999 after 11 LBFGS steps Proposed step size: 0.0016932439 New energy: -10088.7210558001 LBFGS step = 0.001693244 Function value and RMS = -10088.7210558001 0.0060781245 after 12 LBFGS steps Proposed step size: 0.0044139198 New energy: -10088.7212562542 LBFGS step = 0.004413920 Function value and RMS = -10088.7212562542 0.0103580905 after 13 LBFGS steps Proposed step size: 0.0069439407 New energy: -10088.7214414012 LBFGS step = 0.006943941 Function value and RMS = -10088.7214414012 0.0097355053 after 14 LBFGS steps Proposed step size: 0.0015480809 New energy: -10088.7215909837 LBFGS step = 0.001548081 Function value and RMS = -10088.7215909837 0.0049451941 after 15 LBFGS steps Proposed step size: 0.0019435720 New energy: -10088.7217070926 LBFGS step = 0.001943572 Function value and RMS = -10088.7217070926 0.0057176206 after 16 LBFGS steps Proposed step size: 0.0023668324 New energy: -10088.7218317660 LBFGS step = 0.002366832 Function value and RMS = -10088.7218317660 0.0073622305 after 17 LBFGS steps Proposed step size: 0.0059787006 New energy: -10088.7220346276 LBFGS step = 0.005978701 Function value and RMS = -10088.7220346276 0.0104612763 after 18 LBFGS steps Proposed step size: 0.0030621583 New energy: -10088.7222070908 LBFGS step = 0.003062158 Function value and RMS = -10088.7222070908 0.0067990708 after 19 LBFGS steps Proposed step size: 0.0015917287 New energy: -10088.7223148234 LBFGS step = 0.001591729 Function value and RMS = -10088.7223148234 0.0057495970 after 20 LBFGS steps Proposed step size: 0.0025547570 New energy: -10088.7224432221 LBFGS step = 0.002554757 Function value and RMS = -10088.7224432221 0.0071783637 after 21 LBFGS steps Proposed step size: 0.0042955139 New energy: -10088.7225851081 LBFGS step = 0.004295514 Function value and RMS = -10088.7225851081 0.0074733646 after 22 LBFGS steps Proposed step size: 0.0038209184 New energy: -10088.7227302203 LBFGS step = 0.003820918 Function value and RMS = -10088.7227302203 0.0062032200 after 23 LBFGS steps Proposed step size: 0.0065022512 New energy: -10088.7228781134 LBFGS step = 0.006502251 Function value and RMS = -10088.7228781134 0.0095987495 after 24 LBFGS steps Proposed step size: 0.0023871197 New energy: -10088.7230137708 LBFGS step = 0.002387120 Function value and RMS = -10088.7230137708 0.0063514464 after 25 LBFGS steps Proposed step size: 0.0009578784 New energy: -10088.7231158176 LBFGS step = 0.000957878 Function value and RMS = -10088.7231158176 0.0058980770 after 26 LBFGS steps Proposed step size: 0.0038648916 New energy: -10088.7232920956 LBFGS step = 0.003864892 Function value and RMS = -10088.7232920956 0.0089133648 after 27 LBFGS steps Proposed step size: 0.0041349300 New energy: -10088.7233784860 LBFGS step = 0.004134930 Function value and RMS = -10088.7233784860 0.0104377601 after 28 LBFGS steps Proposed step size: 0.0004765942 New energy: -10088.7234750995 LBFGS step = 0.000476594 Function value and RMS = -10088.7234750995 0.0055721310 after 29 LBFGS steps Proposed step size: 0.0022647138 New energy: -10088.7236029292 LBFGS step = 0.002264714 Function value and RMS = -10088.7236029292 0.0045591824 after 30 LBFGS steps Proposed step size: 0.0031598834 New energy: -10088.7237164620 LBFGS step = 0.003159883 Function value and RMS = -10088.7237164620 0.0058324859 after 31 LBFGS steps Proposed step size: 0.0043158209 New energy: -10088.7238528859 LBFGS step = 0.004315821 Function value and RMS = -10088.7238528859 0.0103505580 after 32 LBFGS steps Proposed step size: 0.0049031709 New energy: -10088.7239858313 LBFGS step = 0.004903171 Function value and RMS = -10088.7239858313 0.0050185218 after 33 LBFGS steps Proposed step size: 0.0005595715 New energy: -10088.7240565801 LBFGS step = 0.000559571 Function value and RMS = -10088.7240565801 0.0039646533 after 34 LBFGS steps Proposed step size: 0.0017710051 New energy: -10088.7241800297 LBFGS step = 0.001771005 Function value and RMS = -10088.7241800297 0.0060733276 after 35 LBFGS steps Proposed step size: 0.0032662097 New energy: -10088.7242391529 LBFGS step = 0.003266210 Function value and RMS = -10088.7242391529 0.0105476019 after 36 LBFGS steps Proposed step size: 0.0009929702 New energy: -10088.7243319126 LBFGS step = 0.000992970 Function value and RMS = -10088.7243319126 0.0054862477 after 37 LBFGS steps Proposed step size: 0.0027824917 New energy: -10088.7244272819 LBFGS step = 0.002782492 Function value and RMS = -10088.7244272819 0.0042662003 after 38 LBFGS steps Proposed step size: 0.0023397056 New energy: -10088.7244900623 LBFGS step = 0.002339706 Function value and RMS = -10088.7244900623 0.0053214315 after 39 LBFGS steps Proposed step size: 0.0047201800 New energy: -10088.7246298399 LBFGS step = 0.004720180 Function value and RMS = -10088.7246298399 0.0071998136 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0011567429 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0071998 Beginning of optimization cycle 8. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76537 -7.75069 -7.78004 -10088.724633493461 -10088.724633951671 -10088.724629839882 Predicted gradient component = 0.0002291054 Function value and RMS = -7.7506915486 0.2518428900 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0612696868 ,factor on device: 0.0612696868 ,G norm: 16.3212846666 Proposed step size: 1.6321284667 D,D2,D3,E+,E-,E = 13.34492 13.40328 13.28657 -10088.724625486881 -10088.724620847963 -10088.724629839882 Predicted gradient component = -0.0023194589 New energy: 13.4032769289 Function increased from -7.7506915486 to 13.4032769289 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.72718 -7.68393 -7.77043 -10088.724633724429 -10088.724633682519 -10088.724629839882 Predicted gradient component = -0.0000209548 New energy: -7.6839344830 Function increased from -7.7506915486 to -7.6839344830 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.81007 -7.76471 -7.85543 -10088.724633547477 -10088.724633942358 -10088.724629839882 Predicted gradient component = 0.0001974404 New energy: -7.7647130691 LBFGS step = 0.001000000 Function value and RMS = -7.7647130691 0.1810005612 after 1 LBFGS steps Eigenvalue % change = 0.180580021 Proposed step size: 0.002603769 D,D2,D3,E+,E-,E = -7.89855 -7.78001 -8.01708 -10088.724633652717 -10088.724633925594 -10088.724629839882 Predicted gradient component = 0.0001364388 New energy: -7.7800134431 LBFGS step = 0.002603769 Function value and RMS = -7.7800134431 0.0110031671 after 2 LBFGS steps Eigenvalue % change = 0.196662566 Proposed step size: 0.000159898 D,D2,D3,E+,E-,E = -7.89855 -7.78011 -8.01698 -10088.724633627571 -10088.724633950740 -10088.724629839882 Predicted gradient component = 0.0001615845 New energy: -7.7801105156 LBFGS step = 0.000159898 Function value and RMS = -7.7801105156 0.0085112331 after 3 LBFGS steps Eigenvalue % change = 0.001247700 Proposed step size: 0.000727616 D,D2,D3,E+,E-,E = -7.85105 -7.78035 -7.92175 -10088.724633631296 -10088.724633899517 -10088.724629839882 Predicted gradient component = 0.0001341105 New energy: -7.7803470177 LBFGS step = 0.000727616 Function value and RMS = -7.7803470177 0.0067357704 after 4 LBFGS steps Eigenvalue % change = 0.003039737 Proposed step size: 0.000634182 D,D2,D3,E+,E-,E = -7.83615 -7.78040 -7.89190 -10088.724633616395 -10088.724633899517 -10088.724629839882 Predicted gradient component = 0.0001415610 New energy: -7.7803959632 LBFGS step = 0.000634182 Function value and RMS = -7.7803959632 0.0156807496 after 5 LBFGS steps Eigenvalue % change = 0.000629088 Proposed step size: 0.000200351 D,D2,D3,E+,E-,E = -7.85757 -7.78049 -7.93465 -10088.724633639678 -10088.724633897655 -10088.724629839882 Predicted gradient component = 0.0001289882 New energy: -7.7804881550 LBFGS step = 0.000200351 Function value and RMS = -7.7804881550 0.0061605720 after 6 LBFGS steps Eigenvalue % change = 0.001184910 Proposed step size: 0.000224212 D,D2,D3,E+,E-,E = -7.85291 -7.78053 -7.92529 -10088.724633643404 -10088.724633889273 -10088.724629839882 Predicted gradient component = 0.0001229346 New energy: -7.7805319352 LBFGS step = 0.000224212 Function value and RMS = -7.7805319352 0.0049275899 after 7 LBFGS steps Eigenvalue % change = 0.000562688 Proposed step size: 0.000360290 D,D2,D3,E+,E-,E = -7.87899 -7.78058 -7.97740 -10088.724633638747 -10088.724633920006 -10088.724629839882 Predicted gradient component = 0.0001406297 New energy: -7.7805799518 LBFGS step = 0.000360290 Function value and RMS = -7.7805799518 0.0058665734 after 8 LBFGS steps Eigenvalue % change = 0.000617134 Proposed step size: 0.000641867 D,D2,D3,E+,E-,E = -7.88085 -7.78065 -7.98105 -10088.724633637816 -10088.724633922800 -10088.724629839882 Predicted gradient component = 0.0001424924 New energy: -7.7806502153 LBFGS step = 0.000641867 Function value and RMS = -7.7806502153 0.0063943553 after 9 LBFGS steps Eigenvalue % change = 0.000903055 Proposed step size: 0.001032837 D,D2,D3,E+,E-,E = -7.85291 -7.78061 -7.92522 -10088.724633648992 -10088.724633883685 -10088.724629839882 Predicted gradient component = 0.0001173466 New energy: -7.7806087514 LBFGS step = 0.001032837 Function value and RMS = -7.7806087514 0.0173101186 after 10 LBFGS steps Eigenvalue % change = 0.000532913 Proposed step size: 0.000370618 D,D2,D3,E+,E-,E = -7.84080 -7.78071 -7.90090 -10088.724633636884 -10088.724633883685 -10088.724629839882 Predicted gradient component = 0.0001234002 New energy: -7.7807097931 LBFGS step = 0.000370618 Function value and RMS = -7.7807097931 0.0033781492 after 11 LBFGS steps Eigenvalue % change = 0.001298618 Proposed step size: 0.000068136 D,D2,D3,E+,E-,E = -7.81752 -7.78072 -7.85432 -10088.724633603357 -10088.724633893929 -10088.724629839882 Predicted gradient component = 0.0001452863 New energy: -7.7807206875 LBFGS step = 0.000068136 Function value and RMS = -7.7807206875 0.0026982801 after 12 LBFGS steps Eigenvalue % change = 0.000140018 Proposed step size: 0.000285834 D,D2,D3,E+,E-,E = -7.86129 -7.78075 -7.94184 -10088.724633634090 -10088.724633906968 -10088.724629839882 Predicted gradient component = 0.0001364388 New energy: -7.7807455868 LBFGS step = 0.000285834 Function value and RMS = -7.7807455868 0.0032080435 after 13 LBFGS steps Eigenvalue % change = 0.000320012 Proposed step size: 0.000331891 D,D2,D3,E+,E-,E = -7.79238 -7.78076 -7.80399 -10088.724633598700 -10088.724633873440 -10088.724629839882 Predicted gradient component = 0.0001373701 New energy: -7.7807612680 LBFGS step = 0.000331891 Function value and RMS = -7.7807612680 0.0042307046 after 14 LBFGS steps Eigenvalue % change = 0.000201538 Proposed step size: 0.000399090 D,D2,D3,E+,E-,E = -7.85105 -7.78077 -7.92132 -10088.724633637816 -10088.724633892998 -10088.724629839882 Predicted gradient component = 0.0001275912 New energy: -7.7807738777 LBFGS step = 0.000399090 Function value and RMS = -7.7807738777 0.0025756229 after 15 LBFGS steps Eigenvalue % change = 0.000162063 Proposed step size: 0.000064295 D,D2,D3,E+,E-,E = -7.85384 -7.78078 -7.92691 -10088.724633628502 -10088.724633905105 -10088.724629839882 Predicted gradient component = 0.0001383014 New energy: -7.7807807721 LBFGS step = 0.000064295 Function value and RMS = -7.7807807721 0.0017341029 after 16 LBFGS steps Eigenvalue % change = 0.000088607 Proposed step size: 0.000158553 D,D2,D3,E+,E-,E = -7.85943 -7.78079 -7.93807 -10088.724633639678 -10088.724633899517 -10088.724629839882 Predicted gradient component = 0.0001299195 New energy: -7.7807895457 LBFGS step = 0.000158553 Function value and RMS = -7.7807895457 0.0021078356 after 17 LBFGS steps Eigenvalue % change = 0.000112761 Proposed step size: 0.000199204 D,D2,D3,E+,E-,E = -7.81752 -7.78080 -7.85425 -10088.724633594975 -10088.724633902311 -10088.724629839882 Predicted gradient component = 0.0001536682 New energy: -7.7807952249 LBFGS step = 0.000199204 Function value and RMS = -7.7807952249 0.0029913160 after 18 LBFGS steps Eigenvalue % change = 0.000072990 Proposed step size: 0.000208488 D,D2,D3,E+,E-,E = -7.81287 -7.78080 -7.84493 -10088.724633601494 -10088.724633891135 -10088.724629839882 Predicted gradient component = 0.0001448207 New energy: -7.7808012115 LBFGS step = 0.000208488 Function value and RMS = -7.7808012115 0.0015025611 after 19 LBFGS steps Eigenvalue % change = 0.000076941 Proposed step size: 0.000088903 D,D2,D3,E+,E-,E = -7.79796 -7.78080 -7.81512 -10088.724633596838 -10088.724633880891 -10088.724629839882 Predicted gradient component = 0.0001420267 New energy: -7.7808044507 LBFGS step = 0.000088903 Function value and RMS = -7.7808044507 0.0011906718 after 20 LBFGS steps Eigenvalue % change = 0.000041631 Proposed step size: 0.000141715 D,D2,D3,E+,E-,E = -7.88644 -7.78081 -7.99207 -10088.724633636884 -10088.724633929320 -10088.724629839882 Predicted gradient component = 0.0001462176 New energy: -7.7808084304 LBFGS step = 0.000141715 Function value and RMS = -7.7808084304 0.0016943885 after 21 LBFGS steps Eigenvalue % change = 0.000051147 Proposed step size: 0.000196500 D,D2,D3,E+,E-,E = -7.84639 -7.78081 -7.91197 -10088.724633606151 -10088.724633920006 -10088.724629839882 Predicted gradient component = 0.0001569279 New energy: -7.7808125692 LBFGS step = 0.000196500 Function value and RMS = -7.7808125692 0.0023982917 after 22 LBFGS steps Eigenvalue % change = 0.000053192 Proposed step size: 0.000221152 D,D2,D3,E+,E-,E = -7.79890 -7.78082 -7.81697 -10088.724633572623 -10088.724633906037 -10088.724629839882 Predicted gradient component = 0.0001667067 New energy: -7.7808177141 LBFGS step = 0.000221152 Function value and RMS = -7.7808177141 0.0017596892 after 23 LBFGS steps Eigenvalue % change = 0.000066123 Proposed step size: 0.000232422 D,D2,D3,E+,E-,E = -7.89016 -7.78082 -7.99951 -10088.724633635953 -10088.724633933976 -10088.724629839882 Predicted gradient component = 0.0001490116 New energy: -7.7808220308 LBFGS step = 0.000232422 Function value and RMS = -7.7808220308 0.0016297497 after 24 LBFGS steps Eigenvalue % change = 0.000055479 Proposed step size: 0.000100196 D,D2,D3,E+,E-,E = -7.87992 -7.78082 -7.97902 -10088.724633609876 -10088.724633949809 -10088.724629839882 Predicted gradient component = 0.0001699664 New energy: -7.7808243845 LBFGS step = 0.000100196 Function value and RMS = -7.7808243845 0.0013551057 after 25 LBFGS steps Eigenvalue % change = 0.000030250 Proposed step size: 0.000032955 D,D2,D3,E+,E-,E = -7.79517 -7.78083 -7.80951 -10088.724633571692 -10088.724633903243 -10088.724629839882 Predicted gradient component = 0.0001657754 New energy: -7.7808257276 LBFGS step = 0.000032955 Function value and RMS = -7.7808257276 0.0010230499 after 26 LBFGS steps Eigenvalue % change = 0.000017262 Proposed step size: 0.000095019 D,D2,D3,E+,E-,E = -7.84546 -7.78083 -7.91010 -10088.724633599631 -10088.724633925594 -10088.724629839882 Predicted gradient component = 0.0001629815 New energy: -7.7808276500 LBFGS step = 0.000095019 Function value and RMS = -7.7808276500 0.0008298385 after 27 LBFGS steps Eigenvalue % change = 0.000024707 Proposed step size: 0.000099367 D,D2,D3,E+,E-,E = -7.84919 -7.78083 -7.91754 -10088.724633600563 -10088.724633928388 -10088.724629839882 Predicted gradient component = 0.0001639128 New energy: -7.7808288349 LBFGS step = 0.000099367 Function value and RMS = -7.7808288349 0.0009739822 after 28 LBFGS steps Eigenvalue % change = 0.000015229 Proposed step size: 0.000100725 D,D2,D3,E+,E-,E = -7.86223 -7.78083 -7.94362 -10088.724633608945 -10088.724633933045 -10088.724629839882 Predicted gradient component = 0.0001620501 New energy: -7.7808299692 LBFGS step = 0.000100725 Function value and RMS = -7.7808299692 0.0008859566 after 29 LBFGS steps Eigenvalue % change = 0.000014578 Proposed step size: 0.000152577 D,D2,D3,E+,E-,E = -7.78679 -7.78083 -7.79275 -10088.724633568898 -10088.724633897655 -10088.724629839882 Predicted gradient component = 0.0001643784 New energy: -7.7808309032 LBFGS step = 0.000152577 Function value and RMS = -7.7808309032 0.0012394594 after 30 LBFGS steps Eigenvalue % change = 0.000012003 Proposed step size: 0.000026844 D,D2,D3,E+,E-,E = -7.86409 -7.78083 -7.94734 -10088.724633615464 -10088.724633928388 -10088.724629839882 Predicted gradient component = 0.0001564622 New energy: -7.7808317627 LBFGS step = 0.000026844 Function value and RMS = -7.7808317627 0.0005306609 after 31 LBFGS steps Eigenvalue % change = 0.000011047 Proposed step size: 0.000030439 D,D2,D3,E+,E-,E = -7.85477 -7.78083 -7.92872 -10088.724633610807 -10088.724633923732 -10088.724629839882 Predicted gradient component = 0.0001564622 New energy: -7.7808321740 LBFGS step = 0.000030439 Function value and RMS = -7.7808321740 0.0005339926 after 32 LBFGS steps Eigenvalue % change = 0.000005286 Proposed step size: 0.000047981 D,D2,D3,E+,E-,E = -7.86595 -7.78083 -7.95107 -10088.724633605219 -10088.724633940496 -10088.724629839882 Predicted gradient component = 0.0001676381 New energy: -7.7808327388 LBFGS step = 0.000047981 Function value and RMS = -7.7808327388 0.0005416543 after 33 LBFGS steps Eigenvalue % change = 0.000007258 Proposed step size: 0.000092891 D,D2,D3,E+,E-,E = -7.87340 -7.78083 -7.96597 -10088.724633622915 -10088.724633930251 -10088.724629839882 Predicted gradient component = 0.0001536682 New energy: -7.7808324016 LBFGS step = 0.000092891 Function value and RMS = -7.7808324016 0.0016921018 after 34 LBFGS steps Eigenvalue % change = 0.000004334 Proposed step size: 0.000022226 D,D2,D3,E+,E-,E = -7.85757 -7.78083 -7.93430 -10088.724633595906 -10088.724633941427 -10088.724629839882 Predicted gradient component = 0.0001727603 New energy: -7.7808332403 LBFGS step = 0.000022226 Function value and RMS = -7.7808332403 0.0003814859 after 35 LBFGS steps Eigenvalue % change = 0.000010780 Proposed step size: 0.000015855 D,D2,D3,E+,E-,E = -7.87713 -7.78083 -7.97342 -10088.724633605219 -10088.724633951671 -10088.724629839882 Predicted gradient component = 0.0001732260 New energy: -7.7808333665 LBFGS step = 0.000015855 Function value and RMS = -7.7808333665 0.0002821941 after 36 LBFGS steps Eigenvalue % change = 0.000001621 Diagonal inverse Hessian elements = 0.0002415731 Reason for termination: Convergence achieved Smallest eigenvalue converged in 36 steps value is -7.780833 overlap 0.999982 EF step uphill of magnitude 0.000021 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000166 -7.780833 0.000021 0.428718 0.000132 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7246298064 0.0071998143 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0077539484 New energy: -10088.7246381557 LBFGS step = 0.007753948 Function value and RMS = -10088.7246381557 0.0141420630 after 1 LBFGS steps Proposed step size: 0.0025388518 New energy: -10088.7247965643 LBFGS step = 0.002538852 Function value and RMS = -10088.7247965643 0.0041145356 after 2 LBFGS steps Proposed step size: 0.0006994319 New energy: -10088.7248422513 LBFGS step = 0.000699432 Function value and RMS = -10088.7248422513 0.0037051506 after 3 LBFGS steps Proposed step size: 0.0010391723 New energy: -10088.7249212693 LBFGS step = 0.001039172 Function value and RMS = -10088.7249212693 0.0051617996 after 4 LBFGS steps Proposed step size: 0.0031671124 New energy: -10088.7250259751 LBFGS step = 0.003167112 Function value and RMS = -10088.7250259751 0.0061009588 after 5 LBFGS steps Proposed step size: 0.0084563311 New energy: -10088.7249714779 LBFGS step = 0.008456331 Function value and RMS = -10088.7249714779 0.0169409825 after 6 LBFGS steps Proposed step size: 0.0012921733 New energy: -10088.7251695255 LBFGS step = 0.001292173 Function value and RMS = -10088.7251695255 0.0038332286 after 7 LBFGS steps Proposed step size: 0.0006914913 New energy: -10088.7252024198 LBFGS step = 0.000691491 Function value and RMS = -10088.7252024198 0.0031675304 after 8 LBFGS steps Proposed step size: 0.0024758419 New energy: -10088.7252716469 LBFGS step = 0.002475842 Function value and RMS = -10088.7252716469 0.0046243007 after 9 LBFGS steps Proposed step size: 0.0029053924 New energy: -10088.7253539125 LBFGS step = 0.002905392 Function value and RMS = -10088.7253539125 0.0060659885 after 10 LBFGS steps Proposed step size: 0.0068031523 New energy: -10088.7254252899 LBFGS step = 0.006803152 Function value and RMS = -10088.7254252899 0.0101043713 after 11 LBFGS steps Proposed step size: 0.0005890392 New energy: -10088.7255387502 LBFGS step = 0.000589039 Function value and RMS = -10088.7255387502 0.0042128560 after 12 LBFGS steps Proposed step size: 0.0006823864 New energy: -10088.7256064964 LBFGS step = 0.000682386 Function value and RMS = -10088.7256064964 0.0046334348 after 13 LBFGS steps Proposed step size: 0.0018722808 New energy: -10088.7256839052 LBFGS step = 0.001872281 Function value and RMS = -10088.7256839052 0.0056180385 after 14 LBFGS steps Proposed step size: 0.0050091394 New energy: -10088.7257915204 LBFGS step = 0.005009139 Function value and RMS = -10088.7257915204 0.0095867301 after 15 LBFGS steps Proposed step size: 0.0057368057 New energy: -10088.7259106785 LBFGS step = 0.005736806 Function value and RMS = -10088.7259106785 0.0048514160 after 16 LBFGS steps Proposed step size: 0.0022305831 New energy: -10088.7259839457 LBFGS step = 0.002230583 Function value and RMS = -10088.7259839457 0.0038996319 after 17 LBFGS steps Proposed step size: 0.0037381690 New energy: -10088.7260805015 LBFGS step = 0.003738169 Function value and RMS = -10088.7260805015 0.0061280024 after 18 LBFGS steps Proposed step size: 0.0033832911 New energy: -10088.7261218708 LBFGS step = 0.003383291 Function value and RMS = -10088.7261218708 0.0086998488 after 19 LBFGS steps Proposed step size: 0.0003506100 New energy: -10088.7261814214 LBFGS step = 0.000350610 Function value and RMS = -10088.7261814214 0.0044429295 after 20 LBFGS steps Proposed step size: 0.0010247060 New energy: -10088.7262409879 LBFGS step = 0.001024706 Function value and RMS = -10088.7262409879 0.0035667903 after 21 LBFGS steps Proposed step size: 0.0012522946 New energy: -10088.7262792792 LBFGS step = 0.001252295 Function value and RMS = -10088.7262792792 0.0045647742 after 22 LBFGS steps Proposed step size: 0.0036928349 New energy: -10088.7263809508 LBFGS step = 0.003692835 Function value and RMS = -10088.7263809508 0.0054216353 after 23 LBFGS steps Proposed step size: 0.0071232898 New energy: -10088.7263955986 LBFGS step = 0.007123290 Function value and RMS = -10088.7263955986 0.0166016247 after 24 LBFGS steps Proposed step size: 0.0015148260 New energy: -10088.7265657531 LBFGS step = 0.001514826 Function value and RMS = -10088.7265657531 0.0052559598 after 25 LBFGS steps Proposed step size: 0.0010009312 New energy: -10088.7266208176 LBFGS step = 0.001000931 Function value and RMS = -10088.7266208176 0.0029836942 after 26 LBFGS steps Proposed step size: 0.0023025472 New energy: -10088.7266818145 LBFGS step = 0.002302547 Function value and RMS = -10088.7266818145 0.0040494639 after 27 LBFGS steps Proposed step size: 0.0029867274 New energy: -10088.7267558947 LBFGS step = 0.002986727 Function value and RMS = -10088.7267558947 0.0047986012 after 28 LBFGS steps Proposed step size: 0.0081081105 New energy: -10088.7267429205 LBFGS step = 0.008108110 Function value and RMS = -10088.7267429205 0.0157435137 after 29 LBFGS steps Proposed step size: 0.0005716394 New energy: -10088.7269208813 LBFGS step = 0.000571639 Function value and RMS = -10088.7269208813 0.0036585085 after 30 LBFGS steps Proposed step size: 0.0003540267 New energy: -10088.7269567652 LBFGS step = 0.000354027 Function value and RMS = -10088.7269567652 0.0027929134 after 31 LBFGS steps Proposed step size: 0.0016923328 New energy: -10088.7270142250 LBFGS step = 0.001692333 Function value and RMS = -10088.7270142250 0.0035307862 after 32 LBFGS steps Proposed step size: 0.0027809166 New energy: -10088.7270614607 LBFGS step = 0.002780917 Function value and RMS = -10088.7270614607 0.0072070406 after 33 LBFGS steps Proposed step size: 0.0025646920 New energy: -10088.7271254780 LBFGS step = 0.002564692 Function value and RMS = -10088.7271254780 0.0036632049 after 34 LBFGS steps Proposed step size: 0.0023793808 New energy: -10088.7271775501 LBFGS step = 0.002379381 Function value and RMS = -10088.7271775501 0.0029910756 after 35 LBFGS steps Proposed step size: 0.0025605949 New energy: -10088.7272303477 LBFGS step = 0.002560595 Function value and RMS = -10088.7272303477 0.0043085884 after 36 LBFGS steps Proposed step size: 0.0041153088 New energy: -10088.7272793083 LBFGS step = 0.004115309 Function value and RMS = -10088.7272793083 0.0074685148 after 37 LBFGS steps Proposed step size: 0.0011872324 New energy: -10088.7273451136 LBFGS step = 0.001187232 Function value and RMS = -10088.7273451136 0.0040420800 after 38 LBFGS steps Proposed step size: 0.0013953479 New energy: -10088.7274083532 LBFGS step = 0.001395348 Function value and RMS = -10088.7274083532 0.0036096483 after 39 LBFGS steps Proposed step size: 0.0016593348 New energy: -10088.7274574498 LBFGS step = 0.001659335 Function value and RMS = -10088.7274574498 0.0041717731 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014733076 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0041718 Beginning of optimization cycle 9. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77841 -7.78317 -7.77364 -10088.727461533621 -10088.727461144328 -10088.727457449771 Predicted gradient component = -0.0001946464 Function value and RMS = -7.7831695848 0.0267783278 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.5762247417 ,factor on device: 0.5762247417 ,G norm: 1.7354339854 Proposed step size: 0.1735433985 D,D2,D3,E+,E-,E = 14.46996 14.42061 14.51931 -10088.727451187558 -10088.727449242026 -10088.727457449771 Predicted gradient component = -0.0009727664 New energy: 14.4206059434 Function increased from -7.7831695848 to 14.4206059434 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.61170 -7.57455 -7.64885 -10088.727461551316 -10088.727460959926 -10088.727457449771 Predicted gradient component = -0.0002956949 New energy: -7.5745508956 Function increased from -7.7831695848 to -7.5745508956 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.79144 -7.78265 -7.80024 -10088.727461553179 -10088.727461137809 -10088.727457449771 Predicted gradient component = -0.0002076849 New energy: -7.7826450241 LBFGS step = 0.001000000 Function value and RMS = -7.7826450241 0.0445859726 after 1 LBFGS steps Eigenvalue % change = 0.006740134 Proposed step size: 0.000608504 D,D2,D3,E+,E-,E = -7.79144 -7.78352 -7.79937 -10088.727461563423 -10088.727461127564 -10088.727457449771 Predicted gradient component = -0.0002179295 New energy: -7.7835188876 LBFGS step = 0.000608504 Function value and RMS = -7.7835188876 0.0035587389 after 2 LBFGS steps Eigenvalue % change = 0.011227101 Proposed step size: 0.000050052 D,D2,D3,E+,E-,E = -7.72811 -7.78353 -7.67270 -10088.727461532690 -10088.727461094968 -10088.727457449771 Predicted gradient component = -0.0002188608 New energy: -7.7835296509 LBFGS step = 0.000050052 Function value and RMS = -7.7835296509 0.0031291670 after 3 LBFGS steps Eigenvalue % change = 0.000138282 Proposed step size: 0.000545287 D,D2,D3,E+,E-,E = -7.80262 -7.78357 -7.82167 -10088.727461556904 -10088.727461145259 -10088.727457449771 Predicted gradient component = -0.0002058223 New energy: -7.7835743199 LBFGS step = 0.000545287 Function value and RMS = -7.7835743199 0.0061446474 after 4 LBFGS steps Eigenvalue % change = 0.000573888 Proposed step size: 0.000303681 D,D2,D3,E+,E-,E = -7.78493 -7.78356 -7.78629 -10088.727461575530 -10088.727461108938 -10088.727457449771 Predicted gradient component = -0.0002332963 New energy: -7.7835561938 LBFGS step = 0.000303681 Function value and RMS = -7.7835561938 0.0106874842 after 5 LBFGS steps Eigenvalue % change = 0.000232877 Proposed step size: 0.000208549 D,D2,D3,E+,E-,E = -7.79890 -7.78359 -7.81420 -10088.727461556904 -10088.727461141534 -10088.727457449771 Predicted gradient component = -0.0002076849 New energy: -7.7835924058 LBFGS step = 0.000208549 Function value and RMS = -7.7835924058 0.0019715224 after 6 LBFGS steps Eigenvalue % change = 0.000465235 Proposed step size: 0.000029980 D,D2,D3,E+,E-,E = -7.77189 -7.78360 -7.76018 -10088.727461538278 -10088.727461133152 -10088.727457449771 Predicted gradient component = -0.0002025627 New energy: -7.7835954664 LBFGS step = 0.000029980 Function value and RMS = -7.7835954664 0.0016049580 after 7 LBFGS steps Eigenvalue % change = 0.000039321 Proposed step size: 0.000262677 D,D2,D3,E+,E-,E = -7.76257 -7.78361 -7.74154 -10088.727461546659 -10088.727461115457 -10088.727457449771 Predicted gradient component = -0.0002156012 New energy: -7.7836093301 LBFGS step = 0.000262677 Function value and RMS = -7.7836093301 0.0019987621 after 8 LBFGS steps Eigenvalue % change = 0.000178114 Proposed step size: 0.000191154 D,D2,D3,E+,E-,E = -7.75419 -7.78362 -7.72477 -10088.727461538278 -10088.727461115457 -10088.727457449771 Predicted gradient component = -0.0002114102 New energy: -7.7836178140 LBFGS step = 0.000191154 Function value and RMS = -7.7836178140 0.0023429049 after 9 LBFGS steps Eigenvalue % change = 0.000108997 Proposed step size: 0.000576172 D,D2,D3,E+,E-,E = -7.76444 -7.78362 -7.74525 -10088.727461525239 -10088.727461138740 -10088.727457449771 Predicted gradient component = -0.0001932494 New energy: -7.7836232637 LBFGS step = 0.000576172 Function value and RMS = -7.7836232637 0.0051830907 after 10 LBFGS steps Eigenvalue % change = 0.000070014 Proposed step size: 0.000074941 D,D2,D3,E+,E-,E = -7.79610 -7.78364 -7.80857 -10088.727461552247 -10088.727461143397 -10088.727457449771 Predicted gradient component = -0.0002044253 New energy: -7.7836352761 LBFGS step = 0.000074941 Function value and RMS = -7.7836352761 0.0016510953 after 11 LBFGS steps Eigenvalue % change = 0.000154328 Proposed step size: 0.000051429 D,D2,D3,E+,E-,E = -7.84080 -7.78364 -7.89797 -10088.727461586706 -10088.727461153641 -10088.727457449771 Predicted gradient component = -0.0002165325 New energy: -7.7836385888 LBFGS step = 0.000051429 Function value and RMS = -7.7836385888 0.0016421289 after 12 LBFGS steps Eigenvalue % change = 0.000042560 Proposed step size: 0.000222585 D,D2,D3,E+,E-,E = -7.79517 -7.78365 -7.80669 -10088.727461522445 -10088.727461172268 -10088.727457449771 Predicted gradient component = -0.0001750886 New energy: -7.7836473103 LBFGS step = 0.000222585 Function value and RMS = -7.7836473103 0.0018131528 after 13 LBFGS steps Eigenvalue % change = 0.000112049 Proposed step size: 0.000397599 D,D2,D3,E+,E-,E = -7.80728 -7.78365 -7.83091 -10088.727461523376 -10088.727461183444 -10088.727457449771 Predicted gradient component = -0.0001699664 New energy: -7.7836483463 LBFGS step = 0.000397599 Function value and RMS = -7.7836483463 0.0053689521 after 14 LBFGS steps Eigenvalue % change = 0.000013311 Proposed step size: 0.000103445 D,D2,D3,E+,E-,E = -7.77282 -7.78366 -7.76198 -10088.727461533621 -10088.727461138740 -10088.727457449771 Predicted gradient component = -0.0001974404 New energy: -7.7836577099 LBFGS step = 0.000103445 Function value and RMS = -7.7836577099 0.0013678638 after 15 LBFGS steps Eigenvalue % change = 0.000120297 Proposed step size: 0.000066687 D,D2,D3,E+,E-,E = -7.77654 -7.78366 -7.76943 -10088.727461522445 -10088.727461153641 -10088.727457449771 Predicted gradient component = -0.0001844019 New energy: -7.7836596270 LBFGS step = 0.000066687 Function value and RMS = -7.7836596270 0.0008887658 after 16 LBFGS steps Eigenvalue % change = 0.000024630 Proposed step size: 0.000139912 D,D2,D3,E+,E-,E = -7.75326 -7.78366 -7.72286 -10088.727461519651 -10088.727461133152 -10088.727457449771 Predicted gradient component = -0.0001932494 New energy: -7.7836620365 LBFGS step = 0.000139912 Function value and RMS = -7.7836620365 0.0009739713 after 17 LBFGS steps Eigenvalue % change = 0.000030956 Proposed step size: 0.000126970 D,D2,D3,E+,E-,E = -7.79890 -7.78366 -7.81413 -10088.727461522445 -10088.727461175993 -10088.727457449771 Predicted gradient component = -0.0001732260 New energy: -7.7836638790 LBFGS step = 0.000126970 Function value and RMS = -7.7836638790 0.0016506163 after 18 LBFGS steps Eigenvalue % change = 0.000023671 Proposed step size: 0.000112516 D,D2,D3,E+,E-,E = -7.75047 -7.78367 -7.71727 -10088.727461511269 -10088.727461138740 -10088.727457449771 Predicted gradient component = -0.0001862645 New energy: -7.7836658587 LBFGS step = 0.000112516 Function value and RMS = -7.7836658587 0.0008034976 after 19 LBFGS steps Eigenvalue % change = 0.000025435 Proposed step size: 0.000055862 D,D2,D3,E+,E-,E = -7.77934 -7.78367 -7.77501 -10088.727461524308 -10088.727461154573 -10088.727457449771 Predicted gradient component = -0.0001848675 New energy: -7.7836671409 LBFGS step = 0.000055862 Function value and RMS = -7.7836671409 0.0007114602 after 20 LBFGS steps Eigenvalue % change = 0.000016473 Proposed step size: 0.000115860 D,D2,D3,E+,E-,E = -7.77654 -7.78367 -7.76942 -10088.727461547591 -10088.727461128496 -10088.727457449771 Predicted gradient component = -0.0002095476 New energy: -7.7836688879 LBFGS step = 0.000115860 Function value and RMS = -7.7836688879 0.0011322379 after 21 LBFGS steps Eigenvalue % change = 0.000022444 Proposed step size: 0.000151360 D,D2,D3,E+,E-,E = -7.73091 -7.78367 -7.67815 -10088.727461492643 -10088.727461137809 -10088.727457449771 Predicted gradient component = -0.0001774170 New energy: -7.7836694049 LBFGS step = 0.000151360 Function value and RMS = -7.7836694049 0.0019203757 after 22 LBFGS steps Eigenvalue % change = 0.000006642 Proposed step size: 0.000026088 D,D2,D3,E+,E-,E = -7.74208 -7.78367 -7.70050 -10088.727461526170 -10088.727461115457 -10088.727457449771 Predicted gradient component = -0.0002053566 New energy: -7.7836707282 LBFGS step = 0.000026088 Function value and RMS = -7.7836707282 0.0006705900 after 23 LBFGS steps Eigenvalue % change = 0.000017001 Proposed step size: 0.000033040 D,D2,D3,E+,E-,E = -7.74581 -7.78367 -7.70795 -10088.727461500093 -10088.727461145259 -10088.727457449771 Predicted gradient component = -0.0001774170 New energy: -7.7836711955 LBFGS step = 0.000033040 Function value and RMS = -7.7836711955 0.0004591058 after 24 LBFGS steps Eigenvalue % change = 0.000006003 Proposed step size: 0.000048315 D,D2,D3,E+,E-,E = -7.74302 -7.78367 -7.70236 -10088.727461505681 -10088.727461136878 -10088.727457449771 Predicted gradient component = -0.0001844019 New energy: -7.7836716531 LBFGS step = 0.000048315 Function value and RMS = -7.7836716531 0.0005328880 after 25 LBFGS steps Eigenvalue % change = 0.000005879 Proposed step size: 0.000068925 D,D2,D3,E+,E-,E = -7.75512 -7.78367 -7.72657 -10088.727461504750 -10088.727461149916 -10088.727457449771 Predicted gradient component = -0.0001774170 New energy: -7.7836722761 LBFGS step = 0.000068925 Function value and RMS = -7.7836722761 0.0005215951 after 26 LBFGS steps Eigenvalue % change = 0.000008004 Proposed step size: 0.000123351 D,D2,D3,E+,E-,E = -7.74115 -7.78367 -7.69863 -10088.727461524308 -10088.727461116388 -10088.727457449771 Predicted gradient component = -0.0002039596 New energy: -7.7836725057 LBFGS step = 0.000123351 Function value and RMS = -7.7836725057 0.0016122358 after 27 LBFGS steps Eigenvalue % change = 0.000002950 Proposed step size: 0.000029845 D,D2,D3,E+,E-,E = -7.73463 -7.78367 -7.68559 -10088.727461480536 -10088.727461153641 -10088.727457449771 Predicted gradient component = -0.0001634471 New energy: -7.7836733942 LBFGS step = 0.000029845 Function value and RMS = -7.7836733942 0.0004110078 after 28 LBFGS steps Eigenvalue % change = 0.000011414 Proposed step size: 0.000017021 D,D2,D3,E+,E-,E = -7.70576 -7.78367 -7.62785 -10088.727461475879 -10088.727461129427 -10088.727457449771 Predicted gradient component = -0.0001732260 New energy: -7.7836735878 LBFGS step = 0.000017021 Function value and RMS = -7.7836735878 0.0002901962 after 29 LBFGS steps Eigenvalue % change = 0.000002488 Diagonal inverse Hessian elements = 0.0003442845 Reason for termination: Convergence achieved Smallest eigenvalue converged in 29 steps value is -7.783674 overlap 0.999996 EF step uphill of magnitude 0.000024 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000184 -7.783674 -0.000024 0.471590 0.000142 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7274574162 0.0041717730 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0045225523 New energy: -10088.7275163028 LBFGS step = 0.004522552 Function value and RMS = -10088.7275163028 0.0087693574 after 1 LBFGS steps Proposed step size: 0.0023280817 New energy: -10088.7275968157 LBFGS step = 0.002328082 Function value and RMS = -10088.7275968157 0.0040690180 after 2 LBFGS steps Proposed step size: 0.0015473628 New energy: -10088.7276458116 LBFGS step = 0.001547363 Function value and RMS = -10088.7276458116 0.0033789804 after 3 LBFGS steps Proposed step size: 0.0023325501 New energy: -10088.7277013222 LBFGS step = 0.002332550 Function value and RMS = -10088.7277013222 0.0039405194 after 4 LBFGS steps Proposed step size: 0.0038032510 New energy: -10088.7277442971 LBFGS step = 0.003803251 Function value and RMS = -10088.7277442971 0.0085249155 after 5 LBFGS steps Proposed step size: 0.0015191399 New energy: -10088.7278130390 LBFGS step = 0.001519140 Function value and RMS = -10088.7278130390 0.0043226865 after 6 LBFGS steps Proposed step size: 0.0018264775 New energy: -10088.7278746516 LBFGS step = 0.001826477 Function value and RMS = -10088.7278746516 0.0035342099 after 7 LBFGS steps Proposed step size: 0.0020952108 New energy: -10088.7279274557 LBFGS step = 0.002095211 Function value and RMS = -10088.7279274557 0.0042219357 after 8 LBFGS steps Proposed step size: 0.0047388443 New energy: -10088.7280096170 LBFGS step = 0.004738844 Function value and RMS = -10088.7280096170 0.0078811787 after 9 LBFGS steps Proposed step size: 0.0048401269 New energy: -10088.7281038025 LBFGS step = 0.004840127 Function value and RMS = -10088.7281038025 0.0046610246 after 10 LBFGS steps Proposed step size: 0.0015923874 New energy: -10088.7281680983 LBFGS step = 0.001592387 Function value and RMS = -10088.7281680983 0.0034969699 after 11 LBFGS steps Proposed step size: 0.0031795564 New energy: -10088.7282477114 LBFGS step = 0.003179556 Function value and RMS = -10088.7282477114 0.0057628247 after 12 LBFGS steps Proposed step size: 0.0028763241 New energy: -10088.7282992331 LBFGS step = 0.002876324 Function value and RMS = -10088.7282992331 0.0062746910 after 13 LBFGS steps Proposed step size: 0.0009204512 New energy: -10088.7283464679 LBFGS step = 0.000920451 Function value and RMS = -10088.7283464679 0.0040608826 after 14 LBFGS steps Proposed step size: 0.0033128223 New energy: -10088.7284151837 LBFGS step = 0.003312822 Function value and RMS = -10088.7284151837 0.0033971732 after 15 LBFGS steps Proposed step size: 0.0016621287 New energy: -10088.7284461055 LBFGS step = 0.001662129 Function value and RMS = -10088.7284461055 0.0039959059 after 16 LBFGS steps Proposed step size: 0.0027902881 New energy: -10088.7285029320 LBFGS step = 0.002790288 Function value and RMS = -10088.7285029320 0.0037647890 after 17 LBFGS steps Proposed step size: 0.0059846442 New energy: -10088.7285258221 LBFGS step = 0.005984644 Function value and RMS = -10088.7285258221 0.0115675448 after 18 LBFGS steps Proposed step size: 0.0004880301 New energy: -10088.7286161408 LBFGS step = 0.000488030 Function value and RMS = -10088.7286161408 0.0029357248 after 19 LBFGS steps Proposed step size: 0.0004618048 New energy: -10088.7286377475 LBFGS step = 0.000461805 Function value and RMS = -10088.7286377475 0.0022836435 after 20 LBFGS steps Proposed step size: 0.0010700421 New energy: -10088.7286747862 LBFGS step = 0.001070042 Function value and RMS = -10088.7286747862 0.0029884641 after 21 LBFGS steps Proposed step size: 0.0023691055 New energy: -10088.7287172573 LBFGS step = 0.002369106 Function value and RMS = -10088.7287172573 0.0057822901 after 22 LBFGS steps Proposed step size: 0.0032211337 New energy: -10088.7287735734 LBFGS step = 0.003221134 Function value and RMS = -10088.7287735734 0.0036454274 after 23 LBFGS steps Proposed step size: 0.0036308901 New energy: -10088.7288243650 LBFGS step = 0.003630890 Function value and RMS = -10088.7288243650 0.0029975919 after 24 LBFGS steps Proposed step size: 0.0038882812 New energy: -10088.7288571931 LBFGS step = 0.003888281 Function value and RMS = -10088.7288571931 0.0055715796 after 25 LBFGS steps Proposed step size: 0.0003583805 New energy: -10088.7288920358 LBFGS step = 0.000358381 Function value and RMS = -10088.7288920358 0.0030983660 after 26 LBFGS steps Proposed step size: 0.0004697807 New energy: -10088.7289260980 LBFGS step = 0.000469781 Function value and RMS = -10088.7289260980 0.0030950883 after 27 LBFGS steps Proposed step size: 0.0014304937 New energy: -10088.7289664391 LBFGS step = 0.001430494 Function value and RMS = -10088.7289664391 0.0036269993 after 28 LBFGS steps Proposed step size: 0.0036084466 New energy: -10088.7290070206 LBFGS step = 0.003608447 Function value and RMS = -10088.7290070206 0.0066714429 after 29 LBFGS steps Proposed step size: 0.0030195807 New energy: -10088.7290584873 LBFGS step = 0.003019581 Function value and RMS = -10088.7290584873 0.0031875920 after 30 LBFGS steps Proposed step size: 0.0018963715 New energy: -10088.7290929556 LBFGS step = 0.001896371 Function value and RMS = -10088.7290929556 0.0027070376 after 31 LBFGS steps Proposed step size: 0.0026695797 New energy: -10088.7291371534 LBFGS step = 0.002669580 Function value and RMS = -10088.7291371534 0.0037123188 after 32 LBFGS steps Proposed step size: 0.0036170803 New energy: -10088.7291715881 LBFGS step = 0.003617080 Function value and RMS = -10088.7291715881 0.0071385397 after 33 LBFGS steps Proposed step size: 0.0013784944 New energy: -10088.7292244099 LBFGS step = 0.001378494 Function value and RMS = -10088.7292244099 0.0040141836 after 34 LBFGS steps Proposed step size: 0.0020033946 New energy: -10088.7292859703 LBFGS step = 0.002003395 Function value and RMS = -10088.7292859703 0.0033342702 after 35 LBFGS steps Proposed step size: 0.0021862333 New energy: -10088.7293301001 LBFGS step = 0.002186233 Function value and RMS = -10088.7293301001 0.0040392483 after 36 LBFGS steps Proposed step size: 0.0052540934 New energy: -10088.7293718737 LBFGS step = 0.005254093 Function value and RMS = -10088.7293718737 0.0086465115 after 37 LBFGS steps Proposed step size: 0.0021613804 New energy: -10088.7294379901 LBFGS step = 0.002161380 Function value and RMS = -10088.7294379901 0.0035230373 after 38 LBFGS steps Proposed step size: 0.0014452848 New energy: -10088.7294742186 LBFGS step = 0.001445285 Function value and RMS = -10088.7294742186 0.0029162272 after 39 LBFGS steps Proposed step size: 0.0023806617 New energy: -10088.7295162370 LBFGS step = 0.002380662 Function value and RMS = -10088.7295162370 0.0037099268 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014180825 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0037099 Beginning of optimization cycle 10. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72532 -7.77407 -7.67657 -10088.729520234279 -10088.729519965127 -10088.729516237043 Predicted gradient component = -0.0001345761 Function value and RMS = -7.7740748490 0.0228188395 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.6762103295 ,factor on device: 0.6762103295 ,G norm: 1.4788298201 Proposed step size: 0.1478829820 D,D2,D3,E+,E-,E = 12.99847 12.89925 13.09769 -10088.729510779493 -10088.729508696124 -10088.729516237043 Predicted gradient component = -0.0010416843 New energy: 12.8992471081 Function increased from -7.7740748490 to 12.8992471081 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.53533 -7.57860 -7.49206 -10088.729520245455 -10088.729519763961 -10088.729516237043 Predicted gradient component = -0.0002407469 New energy: -7.5786032753 Function increased from -7.7740748490 to -7.5786032753 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.72905 -7.77345 -7.68464 -10088.729520236142 -10088.729519966990 -10088.729516237043 Predicted gradient component = -0.0001345761 New energy: -7.7734508618 LBFGS step = 0.001000000 Function value and RMS = -7.7734508618 0.0451287598 after 1 LBFGS steps Eigenvalue % change = 0.008027158 Proposed step size: 0.000632939 D,D2,D3,E+,E-,E = -7.70856 -7.77436 -7.64275 -10088.729520235211 -10088.729519947432 -10088.729516237043 Predicted gradient component = -0.0001438893 New energy: -7.7743593512 LBFGS step = 0.000632939 Function value and RMS = -7.7743593512 0.0038050739 after 2 LBFGS steps Eigenvalue % change = 0.011685714 Proposed step size: 0.000055446 D,D2,D3,E+,E-,E = -7.70018 -7.77437 -7.62598 -10088.729520238005 -10088.729519936256 -10088.729516237043 Predicted gradient component = -0.0001508743 New energy: -7.7743711665 LBFGS step = 0.000055446 Function value and RMS = -7.7743711665 0.0029385594 after 3 LBFGS steps Eigenvalue % change = 0.000151977 Proposed step size: 0.000274197 D,D2,D3,E+,E-,E = -7.74302 -7.77439 -7.71164 -10088.729520284571 -10088.729519932531 -10088.729516237043 Predicted gradient component = -0.0001760200 New energy: -7.7743911130 LBFGS step = 0.000274197 Function value and RMS = -7.7743911130 0.0045179862 after 4 LBFGS steps Eigenvalue % change = 0.000256566 Proposed step size: 0.000126204 D,D2,D3,E+,E-,E = -7.71880 -7.77439 -7.66321 -10088.729520247318 -10088.729519945569 -10088.729516237043 Predicted gradient component = -0.0001508743 New energy: -7.7743942685 LBFGS step = 0.000126204 Function value and RMS = -7.7743942685 0.0046392344 after 5 LBFGS steps Eigenvalue % change = 0.000040588 Proposed step size: 0.000064036 D,D2,D3,E+,E-,E = -7.71694 -7.77440 -7.65948 -10088.729520241730 -10088.729519949295 -10088.729516237043 Predicted gradient component = -0.0001462176 New energy: -7.7744008536 LBFGS step = 0.000064036 Function value and RMS = -7.7744008536 0.0014600526 after 6 LBFGS steps Eigenvalue % change = 0.000084703 Proposed step size: 0.000024025 D,D2,D3,E+,E-,E = -7.74302 -7.77440 -7.71163 -10088.729520239867 -10088.729519977234 -10088.729516237043 Predicted gradient component = -0.0001313165 New energy: -7.7744027517 LBFGS step = 0.000024025 Function value and RMS = -7.7744027517 0.0011101609 after 7 LBFGS steps Eigenvalue % change = 0.000024415 Proposed step size: 0.000136121 D,D2,D3,E+,E-,E = -7.71135 -7.77441 -7.64829 -10088.729520219378 -10088.729519966058 -10088.729516237043 Predicted gradient component = -0.0001266599 New energy: -7.7744085771 LBFGS step = 0.000136121 Function value and RMS = -7.7744085771 0.0016176781 after 8 LBFGS steps Eigenvalue % change = 0.000074931 Proposed step size: 0.000127122 D,D2,D3,E+,E-,E = -7.73836 -7.77441 -7.70231 -10088.729520235211 -10088.729519977234 -10088.729516237043 Predicted gradient component = -0.0001289882 New energy: -7.7744129681 LBFGS step = 0.000127122 Function value and RMS = -7.7744129681 0.0016802964 after 9 LBFGS steps Eigenvalue % change = 0.000056481 Proposed step size: 0.000371335 D,D2,D3,E+,E-,E = -7.69552 -7.77441 -7.61663 -10088.729520238005 -10088.729519931599 -10088.729516237043 Predicted gradient component = -0.0001532026 New energy: -7.7744104832 LBFGS step = 0.000371335 Function value and RMS = -7.7744104832 0.0057522213 after 10 LBFGS steps Eigenvalue % change = 0.000031963 Proposed step size: 0.000058296 D,D2,D3,E+,E-,E = -7.69459 -7.77442 -7.61475 -10088.729520216584 -10088.729519952089 -10088.729516237043 Predicted gradient component = -0.0001322478 New energy: -7.7744212195 LBFGS step = 0.000058296 Function value and RMS = -7.7744212195 0.0010913319 after 11 LBFGS steps Eigenvalue % change = 0.000138098 Proposed step size: 0.000029839 D,D2,D3,E+,E-,E = -7.69738 -7.77442 -7.62034 -10088.729520215653 -10088.729519955814 -10088.729516237043 Predicted gradient component = -0.0001299195 New energy: -7.7744223052 LBFGS step = 0.000029839 Function value and RMS = -7.7744223052 0.0007644298 after 12 LBFGS steps Eigenvalue % change = 0.000013965 Proposed step size: 0.000093572 D,D2,D3,E+,E-,E = -7.72998 -7.77442 -7.68553 -10088.729520238936 -10088.729519965127 -10088.729516237043 Predicted gradient component = -0.0001369044 New energy: -7.7744243640 LBFGS step = 0.000093572 Function value and RMS = -7.7744243640 0.0008427454 after 13 LBFGS steps Eigenvalue % change = 0.000026482 Proposed step size: 0.000110628 D,D2,D3,E+,E-,E = -7.67224 -7.77443 -7.57004 -10088.729520216584 -10088.729519929737 -10088.729516237043 Predicted gradient component = -0.0001434237 New energy: -7.7744261213 LBFGS step = 0.000110628 Function value and RMS = -7.7744261213 0.0011504383 after 14 LBFGS steps Eigenvalue % change = 0.000022603 Proposed step size: 0.000139798 D,D2,D3,E+,E-,E = -7.69645 -7.77443 -7.61847 -10088.729520238936 -10088.729519931599 -10088.729516237043 Predicted gradient component = -0.0001536682 New energy: -7.7744272789 LBFGS step = 0.000139798 Function value and RMS = -7.7744272789 0.0012297208 after 15 LBFGS steps Eigenvalue % change = 0.000014890 Proposed step size: 0.000039512 D,D2,D3,E+,E-,E = -7.71694 -7.77443 -7.65945 -10088.729520225897 -10088.729519965127 -10088.729516237043 Predicted gradient component = -0.0001303852 New energy: -7.7744281892 LBFGS step = 0.000039512 Function value and RMS = -7.7744281892 0.0005481328 after 16 LBFGS steps Eigenvalue % change = 0.000011710 Proposed step size: 0.000023673 D,D2,D3,E+,E-,E = -7.70856 -7.77443 -7.64269 -10088.729520251043 -10088.729519931599 -10088.729516237043 Predicted gradient component = -0.0001597218 New energy: -7.7744286882 LBFGS step = 0.000023673 Function value and RMS = -7.7744286882 0.0005671587 after 17 LBFGS steps Eigenvalue % change = 0.000006418 Proposed step size: 0.000053553 D,D2,D3,E+,E-,E = -7.69831 -7.77443 -7.62220 -10088.729520251974 -10088.729519920424 -10088.729516237043 Predicted gradient component = -0.0001657754 New energy: -7.7744294377 LBFGS step = 0.000053553 Function value and RMS = -7.7744294377 0.0006580405 after 18 LBFGS steps Eigenvalue % change = 0.000009640 Proposed step size: 0.000124220 D,D2,D3,E+,E-,E = -7.73557 -7.77443 -7.69670 -10088.729520256631 -10088.729519953020 -10088.729516237043 Predicted gradient component = -0.0001518056 New energy: -7.7744292964 LBFGS step = 0.000124220 Function value and RMS = -7.7744292964 0.0018962718 after 19 LBFGS steps Eigenvalue % change = 0.000001817 Proposed step size: 0.000017808 D,D2,D3,E+,E-,E = -7.69086 -7.77443 -7.60729 -10088.729520231485 -10088.729519933462 -10088.729516237043 Predicted gradient component = -0.0001490116 New energy: -7.7744304912 LBFGS step = 0.000017808 Function value and RMS = -7.7744304912 0.0005054035 after 20 LBFGS steps Eigenvalue % change = 0.000015368 Proposed step size: 0.000014573 D,D2,D3,E+,E-,E = -7.74581 -7.77443 -7.71719 -10088.729520266876 -10088.729519953020 -10088.729516237043 Predicted gradient component = -0.0001569279 New energy: -7.7744307015 LBFGS step = 0.000014573 Function value and RMS = -7.7744307015 0.0003597648 after 21 LBFGS steps Eigenvalue % change = 0.000002705 Proposed step size: 0.000047441 D,D2,D3,E+,E-,E = -7.69086 -7.77443 -7.60729 -10088.729520226829 -10088.729519938119 -10088.729516237043 Predicted gradient component = -0.0001443550 New energy: -7.7744311484 LBFGS step = 0.000047441 Function value and RMS = -7.7744311484 0.0004948229 after 22 LBFGS steps Eigenvalue % change = 0.000005749 Proposed step size: 0.000063965 D,D2,D3,E+,E-,E = -7.69645 -7.77443 -7.61847 -10088.729520257562 -10088.729519912973 -10088.729516237043 Predicted gradient component = -0.0001722947 New energy: -7.7744315822 LBFGS step = 0.000063965 Function value and RMS = -7.7744315822 0.0006298681 after 23 LBFGS steps Eigenvalue % change = 0.000005580 Proposed step size: 0.000131506 D,D2,D3,E+,E-,E = -7.73557 -7.77443 -7.69670 -10088.729520242661 -10088.729519966990 -10088.729516237043 Predicted gradient component = -0.0001378357 New energy: -7.7744318873 LBFGS step = 0.000131506 Function value and RMS = -7.7744318873 0.0010064448 after 24 LBFGS steps Eigenvalue % change = 0.000003924 Proposed step size: 0.000015693 D,D2,D3,E+,E-,E = -7.67410 -7.77443 -7.57376 -10088.729520247318 -10088.729519900866 -10088.729516237043 Predicted gradient component = -0.0001732260 New energy: -7.7744323567 LBFGS step = 0.000015693 Function value and RMS = -7.7744323567 0.0003365811 after 25 LBFGS steps Eigenvalue % change = 0.000006039 Proposed step size: 0.000012710 D,D2,D3,E+,E-,E = -7.71973 -7.77443 -7.66503 -10088.729520265944 -10088.729519927874 -10088.729516237043 Predicted gradient component = -0.0001690350 New energy: -7.7744325234 LBFGS step = 0.000012710 Function value and RMS = -7.7744325234 0.0003056610 after 26 LBFGS steps Eigenvalue % change = 0.000002144 Proposed step size: 0.000022901 D,D2,D3,E+,E-,E = -7.71508 -7.77443 -7.65572 -10088.729520265944 -10088.729519923218 -10088.729516237043 Predicted gradient component = -0.0001713634 New energy: -7.7744327202 LBFGS step = 0.000022901 Function value and RMS = -7.7744327202 0.0003434255 after 27 LBFGS steps Eigenvalue % change = 0.000002531 Proposed step size: 0.000051322 D,D2,D3,E+,E-,E = -7.70297 -7.77443 -7.63151 -10088.729520238936 -10088.729519938119 -10088.729516237043 Predicted gradient component = -0.0001504086 New energy: -7.7744329164 LBFGS step = 0.000051322 Function value and RMS = -7.7744329164 0.0005842047 after 28 LBFGS steps Eigenvalue % change = 0.000002524 Proposed step size: 0.000041931 D,D2,D3,E+,E-,E = -7.66944 -7.77443 -7.56445 -10088.729520191438 -10088.729519952089 -10088.729516237043 Predicted gradient component = -0.0001196750 New energy: -7.7744331053 LBFGS step = 0.000041931 Function value and RMS = -7.7744331053 0.0002567765 after 29 LBFGS steps Eigenvalue % change = 0.000002430 Diagonal inverse Hessian elements = 0.0002178530 Reason for termination: Convergence achieved Smallest eigenvalue converged in 29 steps value is -7.774433 overlap 0.999999 EF step uphill of magnitude 0.000016 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000124 -7.774433 -0.000016 0.500000 0.000141 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7295162044 0.0037099269 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0036451964 New energy: -10088.7295693671 LBFGS step = 0.003645196 Function value and RMS = -10088.7295693671 0.0054437871 after 1 LBFGS steps Proposed step size: 0.0049451807 New energy: -10088.7296297187 LBFGS step = 0.004945181 Function value and RMS = -10088.7296297187 0.0041321057 after 2 LBFGS steps Proposed step size: 0.0015412982 New energy: -10088.7296751551 LBFGS step = 0.001541298 Function value and RMS = -10088.7296751551 0.0029942379 after 3 LBFGS steps Proposed step size: 0.0024930449 New energy: -10088.7297289781 LBFGS step = 0.002493045 Function value and RMS = -10088.7297289781 0.0042650203 after 4 LBFGS steps Proposed step size: 0.0024554706 New energy: -10088.7297691414 LBFGS step = 0.002455471 Function value and RMS = -10088.7297691414 0.0050487886 after 5 LBFGS steps Proposed step size: 0.0027028715 New energy: -10088.7298189094 LBFGS step = 0.002702871 Function value and RMS = -10088.7298189094 0.0041795969 after 6 LBFGS steps Proposed step size: 0.0085321819 New energy: -10088.7298827972 LBFGS step = 0.008532182 Function value and RMS = -10088.7298827972 0.0080255752 after 7 LBFGS steps Proposed step size: 0.0021731832 New energy: -10088.7299415013 LBFGS step = 0.002173183 Function value and RMS = -10088.7299415013 0.0042266678 after 8 LBFGS steps Proposed step size: 0.0002682362 New energy: -10088.7299680850 LBFGS step = 0.000268236 Function value and RMS = -10088.7299680850 0.0034190372 after 9 LBFGS steps Proposed step size: 0.0029607263 New energy: -10088.7300487487 LBFGS step = 0.002960726 Function value and RMS = -10088.7300487487 0.0044663434 after 10 LBFGS steps Proposed step size: 0.0052135641 New energy: -10088.7300786292 LBFGS step = 0.005213564 Function value and RMS = -10088.7300786292 0.0076487179 after 11 LBFGS steps Proposed step size: 0.0009711551 New energy: -10088.7301222738 LBFGS step = 0.000971155 Function value and RMS = -10088.7301222738 0.0040039471 after 12 LBFGS steps Proposed step size: 0.0031963369 New energy: -10088.7301695291 LBFGS step = 0.003196337 Function value and RMS = -10088.7301695291 0.0029274100 after 13 LBFGS steps Proposed step size: 0.0031370589 New energy: -10088.7302049017 LBFGS step = 0.003137059 Function value and RMS = -10088.7302049017 0.0034907211 after 14 LBFGS steps Proposed step size: 0.0043849983 New energy: -10088.7302676896 LBFGS step = 0.004384998 Function value and RMS = -10088.7302676896 0.0036271091 after 15 LBFGS steps Proposed step size: 0.0091965852 New energy: -10088.7301381025 Function increased from -10088.7302676896 to -10088.7301381025 - reducing step size to 0.0009196585 New energy: -10088.7302827630 LBFGS step = 0.000919659 Function value and RMS = -10088.7302827630 0.0034839809 after 16 LBFGS steps Proposed step size: 0.0049949632 New energy: -10088.7303493042 LBFGS step = 0.004994963 Function value and RMS = -10088.7303493042 0.0032680000 after 17 LBFGS steps Proposed step size: 0.0045270503 New energy: -10088.7304168781 LBFGS step = 0.004527050 Function value and RMS = -10088.7304168781 0.0036451488 after 18 LBFGS steps Proposed step size: 0.0111853215 New energy: -10088.7304748157 LBFGS step = 0.011185322 Function value and RMS = -10088.7304748157 0.0092134850 after 19 LBFGS steps Proposed step size: 0.0014867464 New energy: -10088.7305610878 LBFGS step = 0.001486746 Function value and RMS = -10088.7305610878 0.0033717622 after 20 LBFGS steps Proposed step size: 0.0012975697 New energy: -10088.7305861153 LBFGS step = 0.001297570 Function value and RMS = -10088.7305861153 0.0030499624 after 21 LBFGS steps Proposed step size: 0.0010268692 New energy: -10088.7306470089 LBFGS step = 0.001026869 Function value and RMS = -10088.7306470089 0.0043244773 after 22 LBFGS steps Proposed step size: 0.0064929675 New energy: -10088.7306973720 LBFGS step = 0.006492968 Function value and RMS = -10088.7306973720 0.0084066460 after 23 LBFGS steps Proposed step size: 0.0027789446 New energy: -10088.7307635667 LBFGS step = 0.002778945 Function value and RMS = -10088.7307635667 0.0038175136 after 24 LBFGS steps Proposed step size: 0.0058056207 New energy: -10088.7308123820 LBFGS step = 0.005805621 Function value and RMS = -10088.7308123820 0.0031474479 after 25 LBFGS steps Proposed step size: 0.0041108693 New energy: -10088.7308513690 LBFGS step = 0.004110869 Function value and RMS = -10088.7308513690 0.0034851397 after 26 LBFGS steps Proposed step size: 0.0083019785 New energy: -10088.7308901213 LBFGS step = 0.008301978 Function value and RMS = -10088.7308901213 0.0107063453 after 27 LBFGS steps Proposed step size: 0.0023201084 New energy: -10088.7309744591 LBFGS step = 0.002320108 Function value and RMS = -10088.7309744591 0.0035055415 after 28 LBFGS steps Proposed step size: 0.0013439758 New energy: -10088.7310064463 LBFGS step = 0.001343976 Function value and RMS = -10088.7310064463 0.0027817640 after 29 LBFGS steps Proposed step size: 0.0009495848 New energy: -10088.7310541477 LBFGS step = 0.000949585 Function value and RMS = -10088.7310541477 0.0034242689 after 30 LBFGS steps Proposed step size: 0.0039317240 New energy: -10088.7311160471 LBFGS step = 0.003931724 Function value and RMS = -10088.7311160471 0.0055068350 after 31 LBFGS steps Proposed step size: 0.0070336637 New energy: -10088.7311803885 LBFGS step = 0.007033664 Function value and RMS = -10088.7311803885 0.0046978559 after 32 LBFGS steps Proposed step size: 0.0032251491 New energy: -10088.7312272126 LBFGS step = 0.003225149 Function value and RMS = -10088.7312272126 0.0028775644 after 33 LBFGS steps Proposed step size: 0.0046578494 New energy: -10088.7312729247 LBFGS step = 0.004657849 Function value and RMS = -10088.7312729247 0.0034851270 after 34 LBFGS steps Proposed step size: 0.0033537485 New energy: -10088.7313103760 LBFGS step = 0.003353748 Function value and RMS = -10088.7313103760 0.0053532966 after 35 LBFGS steps Proposed step size: 0.0031277102 New energy: -10088.7313638218 LBFGS step = 0.003127710 Function value and RMS = -10088.7313638218 0.0037768515 after 36 LBFGS steps Proposed step size: 0.0038918733 New energy: -10088.7314263005 LBFGS step = 0.003891873 Function value and RMS = -10088.7314263005 0.0043406032 after 37 LBFGS steps Proposed step size: 0.0028665749 New energy: -10088.7314613853 LBFGS step = 0.002866575 Function value and RMS = -10088.7314613853 0.0053086644 after 38 LBFGS steps Proposed step size: 0.0001806328 New energy: -10088.7314938707 LBFGS step = 0.000180633 Function value and RMS = -10088.7314938707 0.0033600823 after 39 LBFGS steps Proposed step size: 0.0025140040 New energy: -10088.7315453226 LBFGS step = 0.002514004 Function value and RMS = -10088.7315453226 0.0027944550 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008968688 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0027945 Beginning of optimization cycle 11. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81473 -7.78187 -7.84759 -10088.731549300253 -10088.731549159624 -10088.731545322575 Predicted gradient component = -0.0000703149 Function value and RMS = -7.7818672745 0.1089344759 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1416478564 ,factor on device: 0.1416478564 ,G norm: 7.0597609120 Proposed step size: 0.7059760912 D,D2,D3,E+,E-,E = 13.91023 13.93645 13.88402 -10088.731538271531 -10088.731538463384 -10088.731545322575 Predicted gradient component = 0.0000959262 New energy: 13.9364470011 Function increased from -7.7818672745 to 13.9364470011 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.64709 -7.62607 -7.66811 -10088.731549206190 -10088.731549086049 -10088.731545322575 Predicted gradient component = -0.0000600703 New energy: -7.6260656575 Function increased from -7.7818672745 to -7.6260656575 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.83149 -7.78666 -7.87632 -10088.731549317017 -10088.731549159624 -10088.731545322575 Predicted gradient component = -0.0000786968 New energy: -7.7866628620 LBFGS step = 0.001000000 Function value and RMS = -7.7866628620 0.0401678672 after 1 LBFGS steps Eigenvalue % change = 0.061587199 Proposed step size: 0.000621410 D,D2,D3,E+,E-,E = -7.83987 -7.78751 -7.89223 -10088.731549334712 -10088.731549150310 -10088.731545322575 Predicted gradient component = -0.0000922009 New energy: -7.7875142214 LBFGS step = 0.000621410 Function value and RMS = -7.7875142214 0.0084605625 after 2 LBFGS steps Eigenvalue % change = 0.010932363 Proposed step size: 0.000146733 D,D2,D3,E+,E-,E = -7.83801 -7.78758 -7.88844 -10088.731549310498 -10088.731549172662 -10088.731545322575 Predicted gradient component = -0.0000689179 New energy: -7.7875791282 LBFGS step = 0.000146733 Function value and RMS = -7.7875791282 0.0067375723 after 3 LBFGS steps Eigenvalue % change = 0.000833466 Proposed step size: 0.000538024 D,D2,D3,E+,E-,E = -7.85571 -7.78768 -7.92373 -10088.731549312361 -10088.731549188495 -10088.731545322575 Predicted gradient component = -0.0000619330 New energy: -7.7876827245 LBFGS step = 0.000538024 Function value and RMS = -7.7876827245 0.0083279916 after 4 LBFGS steps Eigenvalue % change = 0.001330259 Proposed step size: 0.000362683 D,D2,D3,E+,E-,E = -7.84453 -7.78767 -7.90139 -10088.731549299322 -10088.731549190357 -10088.731545322575 Predicted gradient component = -0.0000544824 New energy: -7.7876745321 LBFGS step = 0.000362683 Function value and RMS = -7.7876745321 0.0130993816 after 5 LBFGS steps Eigenvalue % change = 0.000105197 Proposed step size: 0.000173044 D,D2,D3,E+,E-,E = -7.84174 -7.78773 -7.89575 -10088.731549318880 -10088.731549168006 -10088.731545322575 Predicted gradient component = -0.0000754371 New energy: -7.7877261832 LBFGS step = 0.000173044 Function value and RMS = -7.7877261832 0.0034995101 after 6 LBFGS steps Eigenvalue % change = 0.000663238 Proposed step size: 0.000054564 D,D2,D3,E+,E-,E = -7.82963 -7.78774 -7.87152 -10088.731549267657 -10088.731549207121 -10088.731545322575 Predicted gradient component = -0.0000302680 New energy: -7.7877361743 LBFGS step = 0.000054564 Function value and RMS = -7.7877361743 0.0027413206 after 7 LBFGS steps Eigenvalue % change = 0.000128292 Proposed step size: 0.000320673 D,D2,D3,E+,E-,E = -7.84453 -7.78777 -7.90129 -10088.731549294665 -10088.731549195014 -10088.731545322575 Predicted gradient component = -0.0000498258 New energy: -7.7877692891 LBFGS step = 0.000320673 Function value and RMS = -7.7877692891 0.0040844958 after 8 LBFGS steps Eigenvalue % change = 0.000425216 Proposed step size: 0.000328649 D,D2,D3,E+,E-,E = -7.83149 -7.78780 -7.87519 -10088.731549280696 -10088.731549195945 -10088.731545322575 Predicted gradient component = -0.0000423752 New energy: -7.7877970954 LBFGS step = 0.000328649 Function value and RMS = -7.7877970954 0.0044808537 after 9 LBFGS steps Eigenvalue % change = 0.000357049 Proposed step size: 0.000906254 D,D2,D3,E+,E-,E = -7.82125 -7.78780 -7.85470 -10088.731549273245 -10088.731549193151 -10088.731545322575 Predicted gradient component = -0.0000400469 New energy: -7.7877975455 LBFGS step = 0.000906254 Function value and RMS = -7.7877975455 0.0128616555 after 10 LBFGS steps Eigenvalue % change = 0.000005780 Proposed step size: 0.000163408 D,D2,D3,E+,E-,E = -7.83894 -7.78785 -7.89003 -10088.731549276039 -10088.731549208052 -10088.731545322575 Predicted gradient component = -0.0000339933 New energy: -7.7878494886 LBFGS step = 0.000163408 Function value and RMS = -7.7878494886 0.0026324461 after 11 LBFGS steps Eigenvalue % change = 0.000666976 Proposed step size: 0.000106387 D,D2,D3,E+,E-,E = -7.79703 -7.78785 -7.80621 -10088.731549257413 -10088.731549184769 -10088.731545322575 Predicted gradient component = -0.0000363216 New energy: -7.7878545210 LBFGS step = 0.000106387 Function value and RMS = -7.7878545210 0.0015362183 after 12 LBFGS steps Eigenvalue % change = 0.000064619 Proposed step size: 0.000099992 D,D2,D3,E+,E-,E = -7.82497 -7.78786 -7.86208 -10088.731549262069 -10088.731549208052 -10088.731545322575 Predicted gradient component = -0.0000270084 New energy: -7.7878597072 LBFGS step = 0.000099992 Function value and RMS = -7.7878597072 0.0012429562 after 13 LBFGS steps Eigenvalue % change = 0.000066594 Proposed step size: 0.000128226 D,D2,D3,E+,E-,E = -7.84919 -7.78786 -7.91051 -10088.731549298391 -10088.731549195945 -10088.731545322575 Predicted gradient component = -0.0000512227 New energy: -7.7878637209 LBFGS step = 0.000128226 Function value and RMS = -7.7878637209 0.0013554816 after 14 LBFGS steps Eigenvalue % change = 0.000051537 Proposed step size: 0.000204095 D,D2,D3,E+,E-,E = -7.83894 -7.78786 -7.89002 -10088.731549297459 -10088.731549186632 -10088.731545322575 Predicted gradient component = -0.0000554137 New energy: -7.7878623744 LBFGS step = 0.000204095 Function value and RMS = -7.7878623744 0.0038573458 after 15 LBFGS steps Eigenvalue % change = 0.000017290 Proposed step size: 0.000044829 D,D2,D3,E+,E-,E = -7.80728 -7.78787 -7.82669 -10088.731549263932 -10088.731549188495 -10088.731545322575 Predicted gradient component = -0.0000377186 New energy: -7.7878675417 LBFGS step = 0.000044829 Function value and RMS = -7.7878675417 0.0008939077 after 16 LBFGS steps Eigenvalue % change = 0.000066351 Proposed step size: 0.000020312 D,D2,D3,E+,E-,E = -7.79517 -7.78787 -7.80247 -10088.731549273245 -10088.731549167074 -10088.731545322575 Predicted gradient component = -0.0000530854 New energy: -7.7878683964 LBFGS step = 0.000020312 Function value and RMS = -7.7878683964 0.0006835611 after 17 LBFGS steps Eigenvalue % change = 0.000010974 Proposed step size: 0.000075369 D,D2,D3,E+,E-,E = -7.78493 -7.78787 -7.78198 -10088.731549258344 -10088.731549171731 -10088.731545322575 Predicted gradient component = -0.0000433065 New energy: -7.7878700871 LBFGS step = 0.000075369 Function value and RMS = -7.7878700871 0.0009310027 after 18 LBFGS steps Eigenvalue % change = 0.000021710 Proposed step size: 0.000097242 D,D2,D3,E+,E-,E = -7.83987 -7.78787 -7.89188 -10088.731549259275 -10088.731549225748 -10088.731545322575 Predicted gradient component = -0.0000167638 New energy: -7.7878716784 LBFGS step = 0.000097242 Function value and RMS = -7.7878716784 0.0011342945 after 19 LBFGS steps Eigenvalue % change = 0.000020433 Proposed step size: 0.000201722 D,D2,D3,E+,E-,E = -7.83801 -7.78787 -7.88815 -10088.731549272314 -10088.731549210846 -10088.731545322575 Predicted gradient component = -0.0000307336 New energy: -7.7878721967 LBFGS step = 0.000201722 Function value and RMS = -7.7878721967 0.0020729966 after 20 LBFGS steps Eigenvalue % change = 0.000006655 Proposed step size: 0.000034951 D,D2,D3,E+,E-,E = -7.84919 -7.78787 -7.91050 -10088.731549289078 -10088.731549205258 -10088.731545322575 Predicted gradient component = -0.0000419095 New energy: -7.7878740327 LBFGS step = 0.000034951 Function value and RMS = -7.7878740327 0.0006276896 after 21 LBFGS steps Eigenvalue % change = 0.000023575 Proposed step size: 0.000020077 D,D2,D3,E+,E-,E = -7.80262 -7.78787 -7.81737 -10088.731549240649 -10088.731549207121 -10088.731545322575 Predicted gradient component = -0.0000167638 New energy: -7.7878745986 LBFGS step = 0.000020077 Function value and RMS = -7.7878745986 0.0006259390 after 22 LBFGS steps Eigenvalue % change = 0.000007267 Proposed step size: 0.000060924 D,D2,D3,E+,E-,E = -7.80169 -7.78788 -7.81550 -10088.731549268588 -10088.731549178250 -10088.731545322575 Predicted gradient component = -0.0000451691 New energy: -7.7878755780 LBFGS step = 0.000060924 Function value and RMS = -7.7878755780 0.0008315015 after 23 LBFGS steps Eigenvalue % change = 0.000012576 Proposed step size: 0.000123696 D,D2,D3,E+,E-,E = -7.79890 -7.78788 -7.80991 -10088.731549272314 -10088.731549171731 -10088.731545322575 Predicted gradient component = -0.0000502914 New energy: -7.7878769425 LBFGS step = 0.000123696 Function value and RMS = -7.7878769425 0.0010753821 after 24 LBFGS steps Eigenvalue % change = 0.000017520 Proposed step size: 0.000212471 D,D2,D3,E+,E-,E = -7.78865 -7.78788 -7.78942 -10088.731549244374 -10088.731549189426 -10088.731545322575 Predicted gradient component = -0.0000274740 New energy: -7.7878770618 LBFGS step = 0.000212471 Function value and RMS = -7.7878770618 0.0017574852 after 25 LBFGS steps Eigenvalue % change = 0.000001532 Proposed step size: 0.000051245 D,D2,D3,E+,E-,E = -7.79890 -7.78788 -7.80991 -10088.731549256481 -10088.731549187563 -10088.731545322575 Predicted gradient component = -0.0000344589 New energy: -7.7878783556 LBFGS step = 0.000051245 Function value and RMS = -7.7878783556 0.0004469834 after 26 LBFGS steps Eigenvalue % change = 0.000016613 Proposed step size: 0.000012861 D,D2,D3,E+,E-,E = -7.82311 -7.78788 -7.85834 -10088.731549249962 -10088.731549218297 -10088.731545322575 Predicted gradient component = -0.0000158325 New energy: -7.7878786355 LBFGS step = 0.000012861 Function value and RMS = -7.7878786355 0.0004023722 after 27 LBFGS steps Eigenvalue % change = 0.000003594 Proposed step size: 0.000040412 D,D2,D3,E+,E-,E = -7.84174 -7.78788 -7.89559 -10088.731549261138 -10088.731549225748 -10088.731545322575 Predicted gradient component = -0.0000176951 New energy: -7.7878790126 LBFGS step = 0.000040412 Function value and RMS = -7.7878790126 0.0005089393 after 28 LBFGS steps Eigenvalue % change = 0.000004843 Proposed step size: 0.000071603 D,D2,D3,E+,E-,E = -7.82404 -7.78788 -7.86020 -10088.731549276039 -10088.731549193151 -10088.731545322575 Predicted gradient component = -0.0000414439 New energy: -7.7878794746 LBFGS step = 0.000071603 Function value and RMS = -7.7878794746 0.0007216211 after 29 LBFGS steps Eigenvalue % change = 0.000005931 Proposed step size: 0.000096222 D,D2,D3,E+,E-,E = -7.82125 -7.78788 -7.85461 -10088.731549258344 -10088.731549208052 -10088.731545322575 Predicted gradient component = -0.0000251457 New energy: -7.7878798319 LBFGS step = 0.000096222 Function value and RMS = -7.7878798319 0.0005798973 after 30 LBFGS steps Eigenvalue % change = 0.000004589 Proposed step size: 0.000011329 D,D2,D3,E+,E-,E = -7.85384 -7.78788 -7.91981 -10088.731549277902 -10088.731549221091 -10088.731545322575 Predicted gradient component = -0.0000284053 New energy: -7.7878800606 LBFGS step = 0.000011329 Function value and RMS = -7.7878800606 0.0002879612 after 31 LBFGS steps Eigenvalue % change = 0.000002936 Diagonal inverse Hessian elements = 0.0002170086 Reason for termination: Convergence achieved Smallest eigenvalue converged in 31 steps value is -7.787880 overlap 0.999995 EF step uphill of magnitude 0.000004 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000028 -7.787880 -0.000004 0.500000 0.000137 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7315452909 0.0027944551 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0034848197 New energy: -10088.7315769810 LBFGS step = 0.003484820 Function value and RMS = -10088.7315769810 0.0034093926 after 1 LBFGS steps Proposed step size: 0.0076366163 New energy: -10088.7316076597 LBFGS step = 0.007636616 Function value and RMS = -10088.7316076597 0.0064317324 after 2 LBFGS steps Proposed step size: 0.0015836683 New energy: -10088.7316500414 LBFGS step = 0.001583668 Function value and RMS = -10088.7316500414 0.0026602133 after 3 LBFGS steps Proposed step size: 0.0005760595 New energy: -10088.7316745473 LBFGS step = 0.000576059 Function value and RMS = -10088.7316745473 0.0026288273 after 4 LBFGS steps Proposed step size: 0.0013689006 New energy: -10088.7317054272 LBFGS step = 0.001368901 Function value and RMS = -10088.7317054272 0.0030686053 after 5 LBFGS steps Proposed step size: 0.0037265934 New energy: -10088.7317394726 LBFGS step = 0.003726593 Function value and RMS = -10088.7317394726 0.0063708964 after 6 LBFGS steps Proposed step size: 0.0025789215 New energy: -10088.7317831572 LBFGS step = 0.002578922 Function value and RMS = -10088.7317831572 0.0029118896 after 7 LBFGS steps Proposed step size: 0.0018717696 New energy: -10088.7318101823 LBFGS step = 0.001871770 Function value and RMS = -10088.7318101823 0.0023054717 after 8 LBFGS steps Proposed step size: 0.0023531006 New energy: -10088.7318393616 LBFGS step = 0.002353101 Function value and RMS = -10088.7318393616 0.0032253141 after 9 LBFGS steps Proposed step size: 0.0037046079 New energy: -10088.7318694266 LBFGS step = 0.003704608 Function value and RMS = -10088.7318694266 0.0053756013 after 10 LBFGS steps Proposed step size: 0.0015109410 New energy: -10088.7319084425 LBFGS step = 0.001510941 Function value and RMS = -10088.7319084425 0.0034002064 after 11 LBFGS steps Proposed step size: 0.0027536746 New energy: -10088.7319655754 LBFGS step = 0.002753675 Function value and RMS = -10088.7319655754 0.0029987209 after 12 LBFGS steps Proposed step size: 0.0021691174 New energy: -10088.7319971314 LBFGS step = 0.002169117 Function value and RMS = -10088.7319971314 0.0040789363 after 13 LBFGS steps Proposed step size: 0.0032329559 New energy: -10088.7320388108 LBFGS step = 0.003232956 Function value and RMS = -10088.7320388108 0.0031650066 after 14 LBFGS steps Proposed step size: 0.0026077352 New energy: -10088.7320758393 LBFGS step = 0.002607735 Function value and RMS = -10088.7320758393 0.0032947825 after 15 LBFGS steps Proposed step size: 0.0033298402 New energy: -10088.7321160203 LBFGS step = 0.003329840 Function value and RMS = -10088.7321160203 0.0033803290 after 16 LBFGS steps Proposed step size: 0.0021544899 New energy: -10088.7321495283 LBFGS step = 0.002154490 Function value and RMS = -10088.7321495283 0.0032950321 after 17 LBFGS steps Proposed step size: 0.0041803449 New energy: -10088.7321958253 LBFGS step = 0.004180345 Function value and RMS = -10088.7321958253 0.0039466924 after 18 LBFGS steps Proposed step size: 0.0041361216 New energy: -10088.7322387304 LBFGS step = 0.004136122 Function value and RMS = -10088.7322387304 0.0042214411 after 19 LBFGS steps Proposed step size: 0.0019363660 New energy: -10088.7322757002 LBFGS step = 0.001936366 Function value and RMS = -10088.7322757002 0.0034606138 after 20 LBFGS steps Proposed step size: 0.0051604378 New energy: -10088.7323252717 LBFGS step = 0.005160438 Function value and RMS = -10088.7323252717 0.0044422421 after 21 LBFGS steps Proposed step size: 0.0028382657 New energy: -10088.7323560687 LBFGS step = 0.002838266 Function value and RMS = -10088.7323560687 0.0042664174 after 22 LBFGS steps Proposed step size: 0.0007422495 New energy: -10088.7323789531 LBFGS step = 0.000742250 Function value and RMS = -10088.7323789531 0.0030246684 after 23 LBFGS steps Proposed step size: 0.0031335157 New energy: -10088.7324224887 LBFGS step = 0.003133516 Function value and RMS = -10088.7324224887 0.0029733651 after 24 LBFGS steps Proposed step size: 0.0031313260 New energy: -10088.7324497048 LBFGS step = 0.003131326 Function value and RMS = -10088.7324497048 0.0036158264 after 25 LBFGS steps Proposed step size: 0.0039895694 New energy: -10088.7324893354 LBFGS step = 0.003989569 Function value and RMS = -10088.7324893354 0.0033415687 after 26 LBFGS steps Proposed step size: 0.0065117753 New energy: -10088.7325072503 LBFGS step = 0.006511775 Function value and RMS = -10088.7325072503 0.0078867426 after 27 LBFGS steps Proposed step size: 0.0002405159 New energy: -10088.7325552702 LBFGS step = 0.000240516 Function value and RMS = -10088.7325552702 0.0027265844 after 28 LBFGS steps Proposed step size: 0.0002329418 New energy: -10088.7325746641 LBFGS step = 0.000232942 Function value and RMS = -10088.7325746641 0.0023531966 after 29 LBFGS steps Proposed step size: 0.0017358318 New energy: -10088.7326071654 LBFGS step = 0.001735832 Function value and RMS = -10088.7326071654 0.0031373125 after 30 LBFGS steps Proposed step size: 0.0039762964 New energy: -10088.7326494111 LBFGS step = 0.003976296 Function value and RMS = -10088.7326494111 0.0040316811 after 31 LBFGS steps Proposed step size: 0.0085474488 New energy: -10088.7326663760 LBFGS step = 0.008547449 Function value and RMS = -10088.7326663760 0.0069860589 after 32 LBFGS steps Proposed step size: 0.0003278145 New energy: -10088.7327111652 LBFGS step = 0.000327815 Function value and RMS = -10088.7327111652 0.0022509922 after 33 LBFGS steps Proposed step size: 0.0005644644 New energy: -10088.7327265553 LBFGS step = 0.000564464 Function value and RMS = -10088.7327265553 0.0022416463 after 34 LBFGS steps Proposed step size: 0.0018833964 New energy: -10088.7327516209 LBFGS step = 0.001883396 Function value and RMS = -10088.7327516209 0.0029119876 after 35 LBFGS steps Proposed step size: 0.0042153266 New energy: -10088.7327849492 LBFGS step = 0.004215327 Function value and RMS = -10088.7327849492 0.0054099737 after 36 LBFGS steps Proposed step size: 0.0040882761 New energy: -10088.7328238254 LBFGS step = 0.004088276 Function value and RMS = -10088.7328238254 0.0030844143 after 37 LBFGS steps Proposed step size: 0.0018905083 New energy: -10088.7328504799 LBFGS step = 0.001890508 Function value and RMS = -10088.7328504799 0.0023404506 after 38 LBFGS steps Proposed step size: 0.0029749052 New energy: -10088.7328829635 LBFGS step = 0.002974905 Function value and RMS = -10088.7328829635 0.0035759082 after 39 LBFGS steps Proposed step size: 0.0030488565 New energy: -10088.7329085814 LBFGS step = 0.003048857 Function value and RMS = -10088.7329085814 0.0043249948 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004849786 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0043250 Beginning of optimization cycle 12. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80541 -7.81742 -7.79341 -10088.732912365347 -10088.732912602834 -10088.732908581384 Predicted gradient component = 0.0001187436 Function value and RMS = -7.8174214609 0.0308878687 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.4995597180 ,factor on device: 0.4995597180 ,G norm: 2.0017626803 Proposed step size: 0.2001762680 D,D2,D3,E+,E-,E = 13.99219 14.06415 13.92023 -10088.732901368290 -10088.732901802287 -10088.732908581384 Predicted gradient component = 0.0002169982 New energy: 14.0641476363 Function increased from -7.8174214609 to 14.0641476363 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.63871 -7.61445 -7.66296 -10088.732912268490 -10088.732912532985 -10088.732908581384 Predicted gradient component = 0.0001322478 New energy: -7.6144530453 Function increased from -7.8174214609 to -7.6144530453 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.78493 -7.81719 -7.75266 -10088.732912371866 -10088.732912575826 -10088.732908581384 Predicted gradient component = 0.0001019798 New energy: -7.8171931105 LBFGS step = 0.001000000 Function value and RMS = -7.8171931105 0.0399154796 after 1 LBFGS steps Eigenvalue % change = 0.002921130 Proposed step size: 0.000542725 D,D2,D3,E+,E-,E = -7.80262 -7.81789 -7.78735 -10088.732912358828 -10088.732912606560 -10088.732908581384 Predicted gradient component = 0.0001238659 New energy: -7.8178932209 LBFGS step = 0.000542725 Function value and RMS = -7.8178932209 0.0038327008 after 2 LBFGS steps Eigenvalue % change = 0.008955231 Proposed step size: 0.000054392 D,D2,D3,E+,E-,E = -7.83615 -7.81791 -7.85439 -10088.732912350446 -10088.732912648469 -10088.732908581384 Predicted gradient component = 0.0001490116 New energy: -7.8179052040 LBFGS step = 0.000054392 Function value and RMS = -7.8179052040 0.0031268792 after 3 LBFGS steps Eigenvalue % change = 0.000153278 Proposed step size: 0.000344949 D,D2,D3,E+,E-,E = -7.80169 -7.81793 -7.78544 -10088.732912391424 -10088.732912573032 -10088.732908581384 Predicted gradient component = 0.0000908040 New energy: -7.8179337403 LBFGS step = 0.000344949 Function value and RMS = -7.8179337403 0.0050155413 after 4 LBFGS steps Eigenvalue % change = 0.000365011 Proposed step size: 0.000179609 D,D2,D3,E+,E-,E = -7.81380 -7.81794 -7.80965 -10088.732912389562 -10088.732912587002 -10088.732908581384 Predicted gradient component = 0.0000987202 New energy: -7.8179380170 LBFGS step = 0.000179609 Function value and RMS = -7.8179380170 0.0060554949 after 5 LBFGS steps Eigenvalue % change = 0.000054703 Proposed step size: 0.000078046 D,D2,D3,E+,E-,E = -7.80541 -7.81795 -7.79288 -10088.732912386768 -10088.732912581414 -10088.732908581384 Predicted gradient component = 0.0000973232 New energy: -7.8179487696 LBFGS step = 0.000078046 Function value and RMS = -7.8179487696 0.0021754810 after 6 LBFGS steps Eigenvalue % change = 0.000137538 Proposed step size: 0.000040469 D,D2,D3,E+,E-,E = -7.83056 -7.81795 -7.84317 -10088.732912379317 -10088.732912614010 -10088.732908581384 Predicted gradient component = 0.0001173466 New energy: -7.8179530988 LBFGS step = 0.000040469 Function value and RMS = -7.8179530988 0.0015517316 after 7 LBFGS steps Eigenvalue % change = 0.000055375 Proposed step size: 0.000194829 D,D2,D3,E+,E-,E = -7.83522 -7.81796 -7.85247 -10088.732912377454 -10088.732912620530 -10088.732908581384 Predicted gradient component = 0.0001215376 New energy: -7.8179641248 LBFGS step = 0.000194829 Function value and RMS = -7.8179641248 0.0024400067 after 8 LBFGS steps Eigenvalue % change = 0.000141034 Proposed step size: 0.000206278 D,D2,D3,E+,E-,E = -7.83987 -7.81797 -7.86177 -10088.732912363485 -10088.732912639156 -10088.732908581384 Predicted gradient component = 0.0001378357 New energy: -7.8179732753 LBFGS step = 0.000206278 Function value and RMS = -7.8179732753 0.0025711927 after 9 LBFGS steps Eigenvalue % change = 0.000117045 Proposed step size: 0.000504982 D,D2,D3,E+,E-,E = -7.82777 -7.81798 -7.83755 -10088.732912357897 -10088.732912632637 -10088.732908581384 Predicted gradient component = 0.0001373701 New energy: -7.8179809779 LBFGS step = 0.000504982 Function value and RMS = -7.8179809779 0.0052474690 after 10 LBFGS steps Eigenvalue % change = 0.000098524 Proposed step size: 0.000198965 D,D2,D3,E+,E-,E = -7.86595 -7.81799 -7.91391 -10088.732912413776 -10088.732912614942 -10088.732908581384 Predicted gradient component = 0.0001005828 New energy: -7.8179876178 LBFGS step = 0.000198965 Function value and RMS = -7.8179876178 0.0034388211 after 11 LBFGS steps Eigenvalue % change = 0.000084930 Proposed step size: 0.000139505 D,D2,D3,E+,E-,E = -7.84453 -7.81799 -7.87107 -10088.732912388630 -10088.732912618667 -10088.732908581384 Predicted gradient component = 0.0001150183 New energy: -7.8179923405 LBFGS step = 0.000139505 Function value and RMS = -7.8179923405 0.0011281053 after 12 LBFGS steps Eigenvalue % change = 0.000060408 Proposed step size: 0.000025323 D,D2,D3,E+,E-,E = -7.83522 -7.81799 -7.85244 -10088.732912378386 -10088.732912619598 -10088.732908581384 Predicted gradient component = 0.0001206063 New energy: -7.8179936207 LBFGS step = 0.000025323 Function value and RMS = -7.8179936207 0.0007969621 after 13 LBFGS steps Eigenvalue % change = 0.000016375 Proposed step size: 0.000084473 D,D2,D3,E+,E-,E = -7.77282 -7.81800 -7.72764 -10088.732912355103 -10088.732912580483 -10088.732908581384 Predicted gradient component = 0.0001126900 New energy: -7.8179955704 LBFGS step = 0.000084473 Function value and RMS = -7.8179955704 0.0011409325 after 14 LBFGS steps Eigenvalue % change = 0.000024938 Proposed step size: 0.000104488 D,D2,D3,E+,E-,E = -7.78865 -7.81800 -7.75930 -10088.732912393287 -10088.732912558131 -10088.732908581384 Predicted gradient component = 0.0000824220 New energy: -7.8179975396 LBFGS step = 0.000104488 Function value and RMS = -7.8179975396 0.0012562139 after 15 LBFGS steps Eigenvalue % change = 0.000025188 Proposed step size: 0.000232564 D,D2,D3,E+,E-,E = -7.83708 -7.81800 -7.85616 -10088.732912385836 -10088.732912614010 -10088.732908581384 Predicted gradient component = 0.0001140870 New energy: -7.8180010227 LBFGS step = 0.000232564 Function value and RMS = -7.8180010227 0.0017665001 after 16 LBFGS steps Eigenvalue % change = 0.000044552 Proposed step size: 0.000298323 D,D2,D3,E+,E-,E = -7.78772 -7.81800 -7.75744 -10088.732912351377 -10088.732912599109 -10088.732908581384 Predicted gradient component = 0.0001238659 New energy: -7.8180010298 LBFGS step = 0.000298323 Function value and RMS = -7.8180010298 0.0027757999 after 17 LBFGS steps Eigenvalue % change = 0.000000092 Proposed step size: 0.000104857 D,D2,D3,E+,E-,E = -7.80262 -7.81800 -7.78724 -10088.732912368141 -10088.732912597246 -10088.732908581384 Predicted gradient component = 0.0001145527 New energy: -7.8180042234 LBFGS step = 0.000104857 Function value and RMS = -7.8180042234 0.0006335462 after 18 LBFGS steps Eigenvalue % change = 0.000040849 Proposed step size: 0.000023510 D,D2,D3,E+,E-,E = -7.85571 -7.81800 -7.89341 -10088.732912407257 -10088.732912611216 -10088.732908581384 Predicted gradient component = 0.0001019798 New energy: -7.8180047536 LBFGS step = 0.000023510 Function value and RMS = -7.8180047536 0.0005471010 after 19 LBFGS steps Eigenvalue % change = 0.000006783 Proposed step size: 0.000059504 D,D2,D3,E+,E-,E = -7.80821 -7.81801 -7.79841 -10088.732912365347 -10088.732912605628 -10088.732908581384 Predicted gradient component = 0.0001201406 New energy: -7.8180056728 LBFGS step = 0.000059504 Function value and RMS = -7.8180056728 0.0007109713 after 20 LBFGS steps Eigenvalue % change = 0.000011756 Proposed step size: 0.000123701 D,D2,D3,E+,E-,E = -7.79517 -7.81801 -7.77233 -10088.732912331820 -10088.732912626117 -10088.732908581384 Predicted gradient component = 0.0001471490 New energy: -7.8180062610 LBFGS step = 0.000123701 Function value and RMS = -7.8180062610 0.0016092469 after 21 LBFGS steps Eigenvalue % change = 0.000007525 Proposed step size: 0.000061318 D,D2,D3,E+,E-,E = -7.83894 -7.81801 -7.85988 -10088.732912392356 -10088.732912609354 -10088.732908581384 Predicted gradient component = 0.0001084991 New energy: -7.8180074268 LBFGS step = 0.000061318 Function value and RMS = -7.8180074268 0.0006811300 after 22 LBFGS steps Eigenvalue % change = 0.000014911 Proposed step size: 0.000064317 D,D2,D3,E+,E-,E = -7.83894 -7.81801 -7.85988 -10088.732912388630 -10088.732912613079 -10088.732908581384 Predicted gradient component = 0.0001122244 New energy: -7.8180080189 LBFGS step = 0.000064317 Function value and RMS = -7.8180080189 0.0004982800 after 23 LBFGS steps Eigenvalue % change = 0.000007573 Proposed step size: 0.000064014 D,D2,D3,E+,E-,E = -7.75792 -7.81801 -7.69783 -10088.732912324369 -10088.732912596315 -10088.732908581384 Predicted gradient component = 0.0001359731 New energy: -7.8180085641 LBFGS step = 0.000064014 Function value and RMS = -7.8180085641 0.0005446789 after 24 LBFGS steps Eigenvalue % change = 0.000006974 Proposed step size: 0.000105385 D,D2,D3,E+,E-,E = -7.83242 -7.81801 -7.84684 -10088.732912370004 -10088.732912625186 -10088.732908581384 Predicted gradient component = 0.0001275912 New energy: -7.8180090175 LBFGS step = 0.000105385 Function value and RMS = -7.8180090175 0.0011122401 after 25 LBFGS steps Eigenvalue % change = 0.000005800 Proposed step size: 0.000064576 D,D2,D3,E+,E-,E = -7.85664 -7.81801 -7.89526 -10088.732912402600 -10088.732912616804 -10088.732908581384 Predicted gradient component = 0.0001071021 New energy: -7.8180097193 LBFGS step = 0.000064576 Function value and RMS = -7.8180097193 0.0005168894 after 26 LBFGS steps Eigenvalue % change = 0.000008977 Proposed step size: 0.000031977 D,D2,D3,E+,E-,E = -7.83056 -7.81801 -7.84311 -10088.732912386768 -10088.732912606560 -10088.732908581384 Predicted gradient component = 0.0001098961 New energy: -7.8180100789 LBFGS step = 0.000031977 Function value and RMS = -7.8180100789 0.0004022634 after 27 LBFGS steps Eigenvalue % change = 0.000004599 Proposed step size: 0.000048411 D,D2,D3,E+,E-,E = -7.83242 -7.81801 -7.84684 -10088.732912354171 -10088.732912641019 -10088.732908581384 Predicted gradient component = 0.0001434237 New energy: -7.8180105295 LBFGS step = 0.000048411 Function value and RMS = -7.8180105295 0.0004016550 after 28 LBFGS steps Eigenvalue % change = 0.000005764 Proposed step size: 0.000068930 D,D2,D3,E+,E-,E = -7.79238 -7.81801 -7.76674 -10088.732912369072 -10088.732912586071 -10088.732908581384 Predicted gradient component = 0.0001084991 New energy: -7.8180107153 LBFGS step = 0.000068930 Function value and RMS = -7.8180107153 0.0009076419 after 29 LBFGS steps Eigenvalue % change = 0.000002376 Proposed step size: 0.000025506 D,D2,D3,E+,E-,E = -7.81938 -7.81801 -7.82076 -10088.732912384905 -10088.732912597246 -10088.732908581384 Predicted gradient component = 0.0001061708 New energy: -7.8180110162 LBFGS step = 0.000025506 Function value and RMS = -7.8180110162 0.0003130327 after 30 LBFGS steps Eigenvalue % change = 0.000003849 Proposed step size: 0.000016300 D,D2,D3,E+,E-,E = -7.83801 -7.81801 -7.85801 -10088.732912356034 -10088.732912644744 -10088.732908581384 Predicted gradient component = 0.0001443550 New energy: -7.8180110943 LBFGS step = 0.000016300 Function value and RMS = -7.8180110943 0.0002226985 after 31 LBFGS steps Eigenvalue % change = 0.000001000 Diagonal inverse Hessian elements = 0.0003259573 Reason for termination: Convergence achieved Smallest eigenvalue converged in 31 steps value is -7.818011 overlap 0.999998 EF step uphill of magnitude 0.000010 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000080 -7.818011 0.000010 0.500000 0.000135 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7329086326 0.0043249948 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0017616588 New energy: -10088.7329374151 LBFGS step = 0.001761659 Function value and RMS = -10088.7329374151 0.0032898493 after 1 LBFGS steps Proposed step size: 0.0057017641 New energy: -10088.7329897992 LBFGS step = 0.005701764 Function value and RMS = -10088.7329897992 0.0042669670 after 2 LBFGS steps Proposed step size: 0.0027841846 New energy: -10088.7330128038 LBFGS step = 0.002784185 Function value and RMS = -10088.7330128038 0.0048476400 after 3 LBFGS steps Proposed step size: 0.0002949090 New energy: -10088.7330336580 LBFGS step = 0.000294909 Function value and RMS = -10088.7330336580 0.0032189805 after 4 LBFGS steps Proposed step size: 0.0027695293 New energy: -10088.7330773100 LBFGS step = 0.002769529 Function value and RMS = -10088.7330773100 0.0024022364 after 5 LBFGS steps Proposed step size: 0.0019860880 New energy: -10088.7330967896 LBFGS step = 0.001986088 Function value and RMS = -10088.7330967896 0.0026129041 after 6 LBFGS steps Proposed step size: 0.0070597242 New energy: -10088.7330882773 LBFGS step = 0.007059724 Function value and RMS = -10088.7330882773 0.0107606744 after 7 LBFGS steps Proposed step size: 0.0004454988 New energy: -10088.7331599193 LBFGS step = 0.000445499 Function value and RMS = -10088.7331599193 0.0024747173 after 8 LBFGS steps Proposed step size: 0.0001380918 New energy: -10088.7331730537 LBFGS step = 0.000138092 Function value and RMS = -10088.7331730537 0.0018658165 after 9 LBFGS steps Proposed step size: 0.0015580198 New energy: -10088.7331994753 LBFGS step = 0.001558020 Function value and RMS = -10088.7331994753 0.0024831318 after 10 LBFGS steps Proposed step size: 0.0028840654 New energy: -10088.7332311068 LBFGS step = 0.002884065 Function value and RMS = -10088.7332311068 0.0038478937 after 11 LBFGS steps Proposed step size: 0.0051866231 New energy: -10088.7332687583 LBFGS step = 0.005186623 Function value and RMS = -10088.7332687583 0.0033507638 after 12 LBFGS steps Proposed step size: 0.0023059778 New energy: -10088.7332983296 LBFGS step = 0.002305978 Function value and RMS = -10088.7332983296 0.0025000611 after 13 LBFGS steps Proposed step size: 0.0030013631 New energy: -10088.7333302880 LBFGS step = 0.003001363 Function value and RMS = -10088.7333302880 0.0030731624 after 14 LBFGS steps Proposed step size: 0.0019159013 New energy: -10088.7333531827 LBFGS step = 0.001915901 Function value and RMS = -10088.7333531827 0.0037548428 after 15 LBFGS steps Proposed step size: 0.0016066937 New energy: -10088.7333800150 LBFGS step = 0.001606694 Function value and RMS = -10088.7333800150 0.0026847818 after 16 LBFGS steps Proposed step size: 0.0033224932 New energy: -10088.7334089400 LBFGS step = 0.003322493 Function value and RMS = -10088.7334089400 0.0034295525 after 17 LBFGS steps Proposed step size: 0.0012728805 New energy: -10088.7334273746 LBFGS step = 0.001272881 Function value and RMS = -10088.7334273746 0.0028338202 after 18 LBFGS steps Proposed step size: 0.0008524688 New energy: -10088.7334434893 LBFGS step = 0.000852469 Function value and RMS = -10088.7334434893 0.0024864943 after 19 LBFGS steps Proposed step size: 0.0042384406 New energy: -10088.7334751217 LBFGS step = 0.004238441 Function value and RMS = -10088.7334751217 0.0043337485 after 20 LBFGS steps Proposed step size: 0.0020080874 New energy: -10088.7334964583 LBFGS step = 0.002008087 Function value and RMS = -10088.7334964583 0.0034303734 after 21 LBFGS steps Proposed step size: 0.0002097014 New energy: -10088.7335093683 LBFGS step = 0.000209701 Function value and RMS = -10088.7335093683 0.0023559608 after 22 LBFGS steps Proposed step size: 0.0018087698 New energy: -10088.7335366989 LBFGS step = 0.001808770 Function value and RMS = -10088.7335366989 0.0017606326 after 23 LBFGS steps Proposed step size: 0.0019050646 New energy: -10088.7335525351 LBFGS step = 0.001905065 Function value and RMS = -10088.7335525351 0.0028161885 after 24 LBFGS steps Proposed step size: 0.0026603610 New energy: -10088.7335746540 LBFGS step = 0.002660361 Function value and RMS = -10088.7335746540 0.0023739559 after 25 LBFGS steps Proposed step size: 0.0025777801 New energy: -10088.7335979836 LBFGS step = 0.002577780 Function value and RMS = -10088.7335979836 0.0032004251 after 26 LBFGS steps Proposed step size: 0.0024744182 New energy: -10088.7336247647 LBFGS step = 0.002474418 Function value and RMS = -10088.7336247647 0.0022362583 after 27 LBFGS steps Proposed step size: 0.0011404306 New energy: -10088.7336464915 LBFGS step = 0.001140431 Function value and RMS = -10088.7336464915 0.0024613520 after 28 LBFGS steps Proposed step size: 0.0021151932 New energy: -10088.7336676130 LBFGS step = 0.002115193 Function value and RMS = -10088.7336676130 0.0037581871 after 29 LBFGS steps Proposed step size: 0.0011367735 New energy: -10088.7336911419 LBFGS step = 0.001136773 Function value and RMS = -10088.7336911419 0.0022141360 after 30 LBFGS steps Proposed step size: 0.0019471496 New energy: -10088.7337137898 LBFGS step = 0.001947150 Function value and RMS = -10088.7337137898 0.0025725026 after 31 LBFGS steps Proposed step size: 0.0030724072 New energy: -10088.7337393118 LBFGS step = 0.003072407 Function value and RMS = -10088.7337393118 0.0030287401 after 32 LBFGS steps Proposed step size: 0.0057599610 New energy: -10088.7337394478 LBFGS step = 0.005759961 Function value and RMS = -10088.7337394478 0.0075778474 after 33 LBFGS steps Proposed step size: 0.0006891248 New energy: -10088.7337791743 LBFGS step = 0.000689125 Function value and RMS = -10088.7337791743 0.0022109293 after 34 LBFGS steps Proposed step size: 0.0001864604 New energy: -10088.7337914221 LBFGS step = 0.000186460 Function value and RMS = -10088.7337914221 0.0018115251 after 35 LBFGS steps Proposed step size: 0.0013541363 New energy: -10088.7338130316 LBFGS step = 0.001354136 Function value and RMS = -10088.7338130316 0.0025233028 after 36 LBFGS steps Proposed step size: 0.0025489864 New energy: -10088.7338424446 LBFGS step = 0.002548986 Function value and RMS = -10088.7338424446 0.0031360950 after 37 LBFGS steps Proposed step size: 0.0074971153 New energy: -10088.7338529294 LBFGS step = 0.007497115 Function value and RMS = -10088.7338529294 0.0070437845 after 38 LBFGS steps Proposed step size: 0.0005115610 New energy: -10088.7338962443 LBFGS step = 0.000511561 Function value and RMS = -10088.7338962443 0.0021292282 after 39 LBFGS steps Proposed step size: 0.0002189208 New energy: -10088.7339087352 LBFGS step = 0.000218921 Function value and RMS = -10088.7339087352 0.0019704293 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007743110 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0019704 Beginning of optimization cycle 13. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84919 -7.81323 -7.88515 -10088.733912581578 -10088.733912738040 -10088.733908735216 Predicted gradient component = 0.0000782311 Function value and RMS = -7.8132268827 0.0776543909 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1987052480 ,factor on device: 0.1987052480 ,G norm: 5.0325797132 Proposed step size: 0.5032579713 D,D2,D3,E+,E-,E = 14.13282 14.26969 13.99595 -10088.733901549131 -10088.733901788481 -10088.733908735216 Predicted gradient component = 0.0001196750 New energy: 14.2696876913 Function increased from -7.8132268827 to 14.2696876913 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.63126 -7.63550 -7.62701 -10088.733912469819 -10088.733912631869 -10088.733908735216 Predicted gradient component = 0.0000810251 New energy: -7.6355003274 Function increased from -7.8132268827 to -7.6355003274 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.89855 -7.81598 -7.98111 -10088.733912598342 -10088.733912770636 -10088.733908735216 Predicted gradient component = 0.0000861473 New energy: -7.8159787434 LBFGS step = 0.001000000 Function value and RMS = -7.8159787434 0.0110844409 after 1 LBFGS steps Eigenvalue % change = 0.035208140 Proposed step size: 0.000175523 D,D2,D3,E+,E-,E = -7.86409 -7.81606 -7.91212 -10088.733912579715 -10088.733912754804 -10088.733908735216 Predicted gradient component = 0.0000875443 New energy: -7.8160595432 LBFGS step = 0.000175523 Function value and RMS = -7.8160595432 0.0050651485 after 2 LBFGS steps Eigenvalue % change = 0.001033767 Proposed step size: 0.000141398 D,D2,D3,E+,E-,E = -7.90972 -7.81609 -8.00335 -10088.733912596479 -10088.733912783675 -10088.733908735216 Predicted gradient component = 0.0000935979 New energy: -7.8160920535 LBFGS step = 0.000141398 Function value and RMS = -7.8160920535 0.0036899370 after 3 LBFGS steps Eigenvalue % change = 0.000415940 Proposed step size: 0.000213184 D,D2,D3,E+,E-,E = -7.87154 -7.81612 -7.92696 -10088.733912556432 -10088.733912785538 -10088.733908735216 Predicted gradient component = 0.0001145527 New energy: -7.8161193993 LBFGS step = 0.000213184 Function value and RMS = -7.8161193993 0.0028958605 after 4 LBFGS steps Eigenvalue % change = 0.000349864 Proposed step size: 0.000236988 D,D2,D3,E+,E-,E = -7.85012 -7.81611 -7.88412 -10088.733912561089 -10088.733912759461 -10088.733908735216 Predicted gradient component = 0.0000991859 New energy: -7.8161141176 LBFGS step = 0.000236988 Function value and RMS = -7.8161141176 0.0077661209 after 5 LBFGS steps Eigenvalue % change = 0.000067574 Proposed step size: 0.000078739 D,D2,D3,E+,E-,E = -7.86316 -7.81613 -7.91018 -10088.733912567608 -10088.733912765980 -10088.733908735216 Predicted gradient component = 0.0000991859 New energy: -7.8161330896 LBFGS step = 0.000078739 Function value and RMS = -7.8161330896 0.0018567216 after 6 LBFGS steps Eigenvalue % change = 0.000242729 Proposed step size: 0.000032548 D,D2,D3,E+,E-,E = -7.92462 -7.81614 -8.03311 -10088.733912607655 -10088.733912787400 -10088.733908735216 Predicted gradient component = 0.0000898726 New energy: -7.8161360970 LBFGS step = 0.000032548 Function value and RMS = -7.8161360970 0.0014573586 after 7 LBFGS steps Eigenvalue % change = 0.000038477 Proposed step size: 0.000157487 D,D2,D3,E+,E-,E = -7.88737 -7.81614 -7.95860 -10088.733912595548 -10088.733912762254 -10088.733908735216 Predicted gradient component = 0.0000833534 New energy: -7.8161445635 LBFGS step = 0.000157487 Function value and RMS = -7.8161445635 0.0020434723 after 8 LBFGS steps Eigenvalue % change = 0.000108321 Proposed step size: 0.000195008 D,D2,D3,E+,E-,E = -7.90879 -7.81615 -8.00143 -10088.733912593685 -10088.733912785538 -10088.733908735216 Predicted gradient component = 0.0000959262 New energy: -7.8161525328 LBFGS step = 0.000195008 Function value and RMS = -7.8161525328 0.0023887395 after 9 LBFGS steps Eigenvalue % change = 0.000101959 Proposed step size: 0.000442780 D,D2,D3,E+,E-,E = -7.89296 -7.81615 -7.96977 -10088.733912599273 -10088.733912764117 -10088.733908735216 Predicted gradient component = 0.0000824220 New energy: -7.8161498004 LBFGS step = 0.000442780 Function value and RMS = -7.8161498004 0.0060063655 after 10 LBFGS steps Eigenvalue % change = 0.000034958 Proposed step size: 0.000115322 D,D2,D3,E+,E-,E = -7.91997 -7.81616 -8.02377 -10088.733912602067 -10088.733912788332 -10088.733908735216 Predicted gradient component = 0.0000931323 New energy: -7.8161625043 LBFGS step = 0.000115322 Function value and RMS = -7.8161625043 0.0011546971 after 11 LBFGS steps Eigenvalue % change = 0.000162534 Proposed step size: 0.000024938 D,D2,D3,E+,E-,E = -7.91717 -7.81616 -8.01818 -10088.733912602998 -10088.733912784606 -10088.733908735216 Predicted gradient component = 0.0000908040 New energy: -7.8161638454 LBFGS step = 0.000024938 Function value and RMS = -7.8161638454 0.0008803009 after 12 LBFGS steps Eigenvalue % change = 0.000017157 Proposed step size: 0.000070749 D,D2,D3,E+,E-,E = -7.89110 -7.81617 -7.96603 -10088.733912593685 -10088.733912767842 -10088.733908735216 Predicted gradient component = 0.0000870787 New energy: -7.8161659084 LBFGS step = 0.000070749 Function value and RMS = -7.8161659084 0.0009522325 after 13 LBFGS steps Eigenvalue % change = 0.000026394 Proposed step size: 0.000099907 D,D2,D3,E+,E-,E = -7.88271 -7.81617 -7.94926 -10088.733912571333 -10088.733912781812 -10088.733908735216 Predicted gradient component = 0.0001052395 New energy: -7.8161666185 LBFGS step = 0.000099907 Function value and RMS = -7.8161666185 0.0019312237 after 14 LBFGS steps Eigenvalue % change = 0.000009086 Proposed step size: 0.000034685 D,D2,D3,E+,E-,E = -7.85477 -7.81617 -7.89338 -10088.733912556432 -10088.733912768774 -10088.733908735216 Predicted gradient component = 0.0001061708 New energy: -7.8161678541 LBFGS step = 0.000034685 Function value and RMS = -7.8161678541 0.0005886540 after 15 LBFGS steps Eigenvalue % change = 0.000015809 Proposed step size: 0.000017523 D,D2,D3,E+,E-,E = -7.90693 -7.81617 -7.99769 -10088.733912593685 -10088.733912783675 -10088.733908735216 Predicted gradient component = 0.0000949949 New energy: -7.8161682296 LBFGS step = 0.000017523 Function value and RMS = -7.8161682296 0.0004118304 after 16 LBFGS steps Eigenvalue % change = 0.000004803 Proposed step size: 0.000026699 D,D2,D3,E+,E-,E = -7.88644 -7.81617 -7.95671 -10088.733912593685 -10088.733912763186 -10088.733908735216 Predicted gradient component = 0.0000847504 New energy: -7.8161685631 LBFGS step = 0.000026699 Function value and RMS = -7.8161685631 0.0004873621 after 17 LBFGS steps Eigenvalue % change = 0.000004268 Proposed step size: 0.000045020 D,D2,D3,E+,E-,E = -7.88365 -7.81617 -7.95112 -10088.733912555501 -10088.733912798576 -10088.733908735216 Predicted gradient component = 0.0001215376 New energy: -7.8161691040 LBFGS step = 0.000045020 Function value and RMS = -7.8161691040 0.0005676830 after 18 LBFGS steps Eigenvalue % change = 0.000006920 Proposed step size: 0.000102070 D,D2,D3,E+,E-,E = -7.88365 -7.81617 -7.95112 -10088.733912592754 -10088.733912761323 -10088.733908735216 Predicted gradient component = 0.0000842847 New energy: -7.8161690754 LBFGS step = 0.000102070 Function value and RMS = -7.8161690754 0.0017171510 after 19 LBFGS steps Eigenvalue % change = 0.000000365 Proposed step size: 0.000017262 D,D2,D3,E+,E-,E = -7.90879 -7.81617 -8.00141 -10088.733912591822 -10088.733912787400 -10088.733908735216 Predicted gradient component = 0.0000977889 New energy: -7.8161700467 LBFGS step = 0.000017262 Function value and RMS = -7.8161700467 0.0004724932 after 20 LBFGS steps Eigenvalue % change = 0.000012427 Proposed step size: 0.000013575 D,D2,D3,E+,E-,E = -7.86502 -7.81617 -7.91387 -10088.733912575059 -10088.733912760392 -10088.733908735216 Predicted gradient component = 0.0000926666 New energy: -7.8161702940 LBFGS step = 0.000013575 Function value and RMS = -7.8161702940 0.0003351673 after 21 LBFGS steps Eigenvalue % change = 0.000003163 Proposed step size: 0.000039239 D,D2,D3,E+,E-,E = -7.83335 -7.81617 -7.85054 -10088.733912540600 -10088.733912763186 -10088.733908735216 Predicted gradient component = 0.0001112930 New energy: -7.8161706303 LBFGS step = 0.000039239 Function value and RMS = -7.8161706303 0.0004312834 after 22 LBFGS steps Eigenvalue % change = 0.000004303 Proposed step size: 0.000056442 D,D2,D3,E+,E-,E = -7.83987 -7.81617 -7.86358 -10088.733912549913 -10088.733912760392 -10088.733908735216 Predicted gradient component = 0.0001052395 New energy: -7.8161710321 LBFGS step = 0.000056442 Function value and RMS = -7.8161710321 0.0004726872 after 23 LBFGS steps Eigenvalue % change = 0.000005140 Proposed step size: 0.000153490 D,D2,D3,E+,E-,E = -7.88644 -7.81617 -7.95671 -10088.733912576921 -10088.733912779950 -10088.733908735216 Predicted gradient component = 0.0001015142 New energy: -7.8161704959 LBFGS step = 0.000153490 Function value and RMS = -7.8161704959 0.0021522780 after 24 LBFGS steps Eigenvalue % change = 0.000006860 Proposed step size: 0.000023371 D,D2,D3,E+,E-,E = -7.82218 -7.81617 -7.82818 -10088.733912519179 -10088.733912773430 -10088.733908735216 Predicted gradient component = 0.0001271255 New energy: -7.8161718184 LBFGS step = 0.000023371 Function value and RMS = -7.8161718184 0.0004201166 after 25 LBFGS steps Eigenvalue % change = 0.000016920 Proposed step size: 0.000011630 D,D2,D3,E+,E-,E = -7.87899 -7.81617 -7.94181 -10088.733912552707 -10088.733912796713 -10088.733908735216 Predicted gradient component = 0.0001220033 New energy: -7.8161719866 LBFGS step = 0.000011630 Function value and RMS = -7.8161719866 0.0002940847 after 26 LBFGS steps Eigenvalue % change = 0.000002152 Diagonal inverse Hessian elements = 0.0003037623 Reason for termination: Convergence achieved Smallest eigenvalue converged in 26 steps value is -7.816172 overlap 0.999998 EF step uphill of magnitude 0.000010 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000077 -7.816172 0.000010 0.500000 0.000134 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7339087352 0.0019704293 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0017040838 New energy: -10088.7339299722 LBFGS step = 0.001704084 Function value and RMS = -10088.7339299722 0.0026184918 after 1 LBFGS steps Proposed step size: 0.0032846140 New energy: -10088.7339462303 LBFGS step = 0.003284614 Function value and RMS = -10088.7339462303 0.0058887649 after 2 LBFGS steps Proposed step size: 0.0016311277 New energy: -10088.7339749197 LBFGS step = 0.001631128 Function value and RMS = -10088.7339749197 0.0026184951 after 3 LBFGS steps Proposed step size: 0.0018099820 New energy: -10088.7339943275 LBFGS step = 0.001809982 Function value and RMS = -10088.7339943275 0.0020967358 after 4 LBFGS steps Proposed step size: 0.0020232297 New energy: -10088.7340128822 LBFGS step = 0.002023230 Function value and RMS = -10088.7340128822 0.0026499987 after 5 LBFGS steps Proposed step size: 0.0036640276 New energy: -10088.7340473821 LBFGS step = 0.003664028 Function value and RMS = -10088.7340473821 0.0033266532 after 6 LBFGS steps Proposed step size: 0.0074303859 New energy: -10088.7340284213 LBFGS step = 0.007430386 Function value and RMS = -10088.7340284213 0.0098904046 after 7 LBFGS steps Proposed step size: 0.0019970506 New energy: -10088.7340945238 LBFGS step = 0.001997051 Function value and RMS = -10088.7340945238 0.0021947656 after 8 LBFGS steps Proposed step size: 0.0002926070 New energy: -10088.7341045011 LBFGS step = 0.000292607 Function value and RMS = -10088.7341045011 0.0017428157 after 9 LBFGS steps Proposed step size: 0.0008972173 New energy: -10088.7341242507 LBFGS step = 0.000897217 Function value and RMS = -10088.7341242507 0.0022990863 after 10 LBFGS steps Proposed step size: 0.0022817901 New energy: -10088.7341499841 LBFGS step = 0.002281790 Function value and RMS = -10088.7341499841 0.0029808728 after 11 LBFGS steps Proposed step size: 0.0063151723 New energy: -10088.7341487324 LBFGS step = 0.006315172 Function value and RMS = -10088.7341487324 0.0080208122 after 12 LBFGS steps Proposed step size: 0.0002211602 New energy: -10088.7341948813 LBFGS step = 0.000221160 Function value and RMS = -10088.7341948813 0.0021236258 after 13 LBFGS steps Proposed step size: 0.0005654435 New energy: -10088.7342048725 LBFGS step = 0.000565444 Function value and RMS = -10088.7342048725 0.0016590024 after 14 LBFGS steps Proposed step size: 0.0016649442 New energy: -10088.7342199991 LBFGS step = 0.001664944 Function value and RMS = -10088.7342199991 0.0020809649 after 15 LBFGS steps Proposed step size: 0.0022202087 New energy: -10088.7342395103 LBFGS step = 0.002220209 Function value and RMS = -10088.7342395103 0.0028071271 after 16 LBFGS steps Proposed step size: 0.0040817506 New energy: -10088.7342557600 LBFGS step = 0.004081751 Function value and RMS = -10088.7342557600 0.0037976279 after 17 LBFGS steps Proposed step size: 0.0002098297 New energy: -10088.7342742104 LBFGS step = 0.000209830 Function value and RMS = -10088.7342742104 0.0017224663 after 18 LBFGS steps Proposed step size: 0.0002626434 New energy: -10088.7342854822 LBFGS step = 0.000262643 Function value and RMS = -10088.7342854822 0.0018100506 after 19 LBFGS steps Proposed step size: 0.0007884383 New energy: -10088.7342968257 LBFGS step = 0.000788438 Function value and RMS = -10088.7342968257 0.0021750872 after 20 LBFGS steps Proposed step size: 0.0027288553 New energy: -10088.7343076039 LBFGS step = 0.002728855 Function value and RMS = -10088.7343076039 0.0046999826 after 21 LBFGS steps Proposed step size: 0.0012532280 New energy: -10088.7343268460 LBFGS step = 0.001253228 Function value and RMS = -10088.7343268460 0.0018842457 after 22 LBFGS steps Proposed step size: 0.0012417680 New energy: -10088.7343373401 LBFGS step = 0.001241768 Function value and RMS = -10088.7343373401 0.0017275712 after 23 LBFGS steps Proposed step size: 0.0018330482 New energy: -10088.7343505537 LBFGS step = 0.001833048 Function value and RMS = -10088.7343505537 0.0022427820 after 24 LBFGS steps Proposed step size: 0.0026447695 New energy: -10088.7343715644 LBFGS step = 0.002644769 Function value and RMS = -10088.7343715644 0.0029049920 after 25 LBFGS steps Proposed step size: 0.0045472384 New energy: -10088.7343810378 LBFGS step = 0.004547238 Function value and RMS = -10088.7343810378 0.0050431921 after 26 LBFGS steps Proposed step size: 0.0008786303 New energy: -10088.7344046421 LBFGS step = 0.000878630 Function value and RMS = -10088.7344046421 0.0017661714 after 27 LBFGS steps Proposed step size: 0.0004469896 New energy: -10088.7344147488 LBFGS step = 0.000446990 Function value and RMS = -10088.7344147488 0.0017988707 after 28 LBFGS steps Proposed step size: 0.0006714627 New energy: -10088.7344295280 LBFGS step = 0.000671463 Function value and RMS = -10088.7344295280 0.0024035004 after 29 LBFGS steps Proposed step size: 0.0025986210 New energy: -10088.7344527598 LBFGS step = 0.002598621 Function value and RMS = -10088.7344527598 0.0035080335 after 30 LBFGS steps Proposed step size: 0.0047590302 New energy: -10088.7344714981 LBFGS step = 0.004759030 Function value and RMS = -10088.7344714981 0.0036526667 after 31 LBFGS steps Proposed step size: 0.0009994296 New energy: -10088.7344894940 LBFGS step = 0.000999430 Function value and RMS = -10088.7344894940 0.0018003470 after 32 LBFGS steps Proposed step size: 0.0018009127 New energy: -10088.7345050247 LBFGS step = 0.001800913 Function value and RMS = -10088.7345050247 0.0021589977 after 33 LBFGS steps Proposed step size: 0.0016373717 New energy: -10088.7345188884 LBFGS step = 0.001637372 Function value and RMS = -10088.7345188884 0.0025802345 after 34 LBFGS steps Proposed step size: 0.0044915401 New energy: -10088.7345344480 LBFGS step = 0.004491540 Function value and RMS = -10088.7345344480 0.0061665004 after 35 LBFGS steps Proposed step size: 0.0014508560 New energy: -10088.7345649181 LBFGS step = 0.001450856 Function value and RMS = -10088.7345649181 0.0022855586 after 36 LBFGS steps Proposed step size: 0.0003229261 New energy: -10088.7345775245 LBFGS step = 0.000322926 Function value and RMS = -10088.7345775245 0.0018244848 after 37 LBFGS steps Proposed step size: 0.0011320715 New energy: -10088.7345947810 LBFGS step = 0.001132071 Function value and RMS = -10088.7345947810 0.0024526006 after 38 LBFGS steps Proposed step size: 0.0026469599 New energy: -10088.7346156174 LBFGS step = 0.002646960 Function value and RMS = -10088.7346156174 0.0033548370 after 39 LBFGS steps Proposed step size: 0.0044627240 New energy: -10088.7346406551 LBFGS step = 0.004462724 Function value and RMS = -10088.7346406551 0.0030880448 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009042668 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0030880 Beginning of optimization cycle 14. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83708 -7.81180 -7.86236 -10088.734644528478 -10088.734644618817 -10088.734640655108 Predicted gradient component = 0.0000451691 Function value and RMS = -7.8118005169 0.1000456745 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1542329049 ,factor on device: 0.1542329049 ,G norm: 6.4837007428 Proposed step size: 0.6483700743 D,D2,D3,E+,E-,E = 14.28463 14.35070 14.21855 -10088.734633383341 -10088.734633642249 -10088.734640655108 Predicted gradient component = 0.0001294538 New energy: 14.3507001833 Function increased from -7.8118005169 to 14.3507001833 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.70763 -7.64633 -7.76892 -10088.734644467942 -10088.734644549899 -10088.734640655108 Predicted gradient component = 0.0000409782 New energy: -7.6463284618 Function increased from -7.8118005169 to -7.6463284618 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.81473 -7.81598 -7.81347 -10088.734644498676 -10088.734644626267 -10088.734640655108 Predicted gradient component = 0.0000637956 New energy: -7.8159809064 LBFGS step = 0.001000000 Function value and RMS = -7.8159809064 0.0297240423 after 1 LBFGS steps Eigenvalue % change = 0.053485155 Proposed step size: 0.000439751 D,D2,D3,E+,E-,E = -7.83894 -7.81642 -7.86147 -10088.734644506127 -10088.734644643031 -10088.734640655108 Predicted gradient component = 0.0000684522 New energy: -7.8164170274 LBFGS step = 0.000439751 Function value and RMS = -7.8164170274 0.0041841293 after 2 LBFGS steps Eigenvalue % change = 0.005579551 Proposed step size: 0.000066409 D,D2,D3,E+,E-,E = -7.79703 -7.81643 -7.77763 -10088.734644489363 -10088.734644617885 -10088.734640655108 Predicted gradient component = 0.0000642613 New energy: -7.8164319237 LBFGS step = 0.000066409 Function value and RMS = -7.8164319237 0.0032680353 after 3 LBFGS steps Eigenvalue % change = 0.000190577 Proposed step size: 0.000262812 D,D2,D3,E+,E-,E = -7.79796 -7.81647 -7.77946 -10088.734644500539 -10088.734644607641 -10088.734640655108 Predicted gradient component = 0.0000535510 New energy: -7.8164650956 LBFGS step = 0.000262812 Function value and RMS = -7.8164650956 0.0027959475 after 4 LBFGS steps Eigenvalue % change = 0.000424385 Proposed step size: 0.000250868 D,D2,D3,E+,E-,E = -7.79983 -7.81647 -7.78319 -10088.734644526616 -10088.734644583426 -10088.734640655108 Predicted gradient component = 0.0000284053 New energy: -7.8164670963 LBFGS step = 0.000250868 Function value and RMS = -7.8164670963 0.0071323342 after 5 LBFGS steps Eigenvalue % change = 0.000025596 Proposed step size: 0.000058531 D,D2,D3,E+,E-,E = -7.81659 -7.81648 -7.81670 -10088.734644515440 -10088.734644611366 -10088.734640655108 Predicted gradient component = 0.0000479631 New energy: -7.8164828804 LBFGS step = 0.000058531 Function value and RMS = -7.8164828804 0.0021085610 after 6 LBFGS steps Eigenvalue % change = 0.000201933 Proposed step size: 0.000045488 D,D2,D3,E+,E-,E = -7.79144 -7.81649 -7.76640 -10088.734644517303 -10088.734644584358 -10088.734640655108 Predicted gradient component = 0.0000335276 New energy: -7.8164867567 LBFGS step = 0.000045488 Function value and RMS = -7.8164867567 0.0014894865 after 7 LBFGS steps Eigenvalue % change = 0.000049592 Proposed step size: 0.000110695 D,D2,D3,E+,E-,E = -7.82125 -7.81649 -7.82600 -10088.734644506127 -10088.734644625336 -10088.734640655108 Predicted gradient component = 0.0000596046 New energy: -7.8164922027 LBFGS step = 0.000110695 Function value and RMS = -7.8164922027 0.0018957368 after 8 LBFGS steps Eigenvalue % change = 0.000069672 Proposed step size: 0.000162707 D,D2,D3,E+,E-,E = -7.80076 -7.81650 -7.78502 -10088.734644512646 -10088.734644598328 -10088.734640655108 Predicted gradient component = 0.0000428408 New energy: -7.8164991714 LBFGS step = 0.000162707 Function value and RMS = -7.8164991714 0.0020200947 after 9 LBFGS steps Eigenvalue % change = 0.000089154 Proposed step size: 0.000347128 D,D2,D3,E+,E-,E = -7.82590 -7.81650 -7.83531 -10088.734644513577 -10088.734644622542 -10088.734640655108 Predicted gradient component = 0.0000544824 New energy: -7.8164988432 LBFGS step = 0.000347128 Function value and RMS = -7.8164988432 0.0057597447 after 10 LBFGS steps Eigenvalue % change = 0.000004199 Proposed step size: 0.000055182 D,D2,D3,E+,E-,E = -7.79331 -7.81651 -7.77011 -10088.734644483775 -10088.734644619748 -10088.734640655108 Predicted gradient component = 0.0000679865 New energy: -7.8165095385 LBFGS step = 0.000055182 Function value and RMS = -7.8165095385 0.0012765140 after 11 LBFGS steps Eigenvalue % change = 0.000136830 Proposed step size: 0.000032875 D,D2,D3,E+,E-,E = -7.81100 -7.81651 -7.80549 -10088.734644486569 -10088.734644634649 -10088.734640655108 Predicted gradient component = 0.0000740401 New energy: -7.8165114156 LBFGS step = 0.000032875 Function value and RMS = -7.8165114156 0.0008847078 after 12 LBFGS steps Eigenvalue % change = 0.000024015 Proposed step size: 0.000099045 D,D2,D3,E+,E-,E = -7.76350 -7.81651 -7.71050 -10088.734644457698 -10088.734644616023 -10088.734640655108 Predicted gradient component = 0.0000791624 New energy: -7.8165139720 LBFGS step = 0.000099045 Function value and RMS = -7.8165139720 0.0010469230 after 13 LBFGS steps Eigenvalue % change = 0.000032705 Proposed step size: 0.000120067 D,D2,D3,E+,E-,E = -7.74208 -7.81652 -7.66765 -10088.734644480981 -10088.734644571319 -10088.734640655108 Predicted gradient component = 0.0000451691 New energy: -7.8165158331 LBFGS step = 0.000120067 Function value and RMS = -7.8165158331 0.0016342442 after 14 LBFGS steps Eigenvalue % change = 0.000023810 Proposed step size: 0.000130594 D,D2,D3,E+,E-,E = -7.77282 -7.81652 -7.72912 -10088.734644494019 -10088.734644589014 -10088.734640655108 Predicted gradient component = 0.0000474975 New energy: -7.8165177989 LBFGS step = 0.000130594 Function value and RMS = -7.8165177989 0.0007906462 after 15 LBFGS steps Eigenvalue % change = 0.000025149 Proposed step size: 0.000042091 D,D2,D3,E+,E-,E = -7.81287 -7.81652 -7.80921 -10088.734644521028 -10088.734644602053 -10088.734640655108 Predicted gradient component = 0.0000405125 New energy: -7.8165188979 LBFGS step = 0.000042091 Function value and RMS = -7.8165188979 0.0006579845 after 16 LBFGS steps Eigenvalue % change = 0.000014060 Proposed step size: 0.000095428 D,D2,D3,E+,E-,E = -7.77189 -7.81652 -7.72725 -10088.734644466080 -10088.734644616023 -10088.734640655108 Predicted gradient component = 0.0000749715 New energy: -7.8165205180 LBFGS step = 0.000095428 Function value and RMS = -7.8165205180 0.0008200780 after 17 LBFGS steps Eigenvalue % change = 0.000020726 Proposed step size: 0.000122573 D,D2,D3,E+,E-,E = -7.85384 -7.81652 -7.89117 -10088.734644540586 -10088.734644623473 -10088.734640655108 Predicted gradient component = 0.0000414439 New energy: -7.8165198476 LBFGS step = 0.000122573 Function value and RMS = -7.8165198476 0.0025094061 after 18 LBFGS steps Eigenvalue % change = 0.000008576 Proposed step size: 0.000032491 D,D2,D3,E+,E-,E = -7.81100 -7.81652 -7.80548 -10088.734644482844 -10088.734644638374 -10088.734640655108 Predicted gradient component = 0.0000777654 New energy: -7.8165216758 LBFGS step = 0.000032491 Function value and RMS = -7.8165216758 0.0006262190 after 19 LBFGS steps Eigenvalue % change = 0.000023388 Proposed step size: 0.000015048 D,D2,D3,E+,E-,E = -7.78865 -7.81652 -7.76078 -10088.734644494951 -10088.734644603916 -10088.734640655108 Predicted gradient component = 0.0000544824 New energy: -7.8165219809 LBFGS step = 0.000015048 Function value and RMS = -7.8165219809 0.0004339841 after 20 LBFGS steps Eigenvalue % change = 0.000003904 Proposed step size: 0.000059013 D,D2,D3,E+,E-,E = -7.74767 -7.81652 -7.67882 -10088.734644479118 -10088.734644578770 -10088.734640655108 Predicted gradient component = 0.0000498258 New energy: -7.8165226432 LBFGS step = 0.000059013 Function value and RMS = -7.8165226432 0.0006217908 after 21 LBFGS steps Eigenvalue % change = 0.000008473 Proposed step size: 0.000067433 D,D2,D3,E+,E-,E = -7.84546 -7.81652 -7.87440 -10088.734644523822 -10088.734644631855 -10088.734640655108 Predicted gradient component = 0.0000540167 New energy: -7.8165233820 LBFGS step = 0.000067433 Function value and RMS = -7.8165233820 0.0007361927 after 22 LBFGS steps Eigenvalue % change = 0.000009451 Proposed step size: 0.000193088 D,D2,D3,E+,E-,E = -7.79144 -7.81652 -7.76636 -10088.734644489363 -10088.734644612297 -10088.734640655108 Predicted gradient component = 0.0000614673 New energy: -7.8165246591 LBFGS step = 0.000193088 Function value and RMS = -7.8165246591 0.0014412772 after 23 LBFGS steps Eigenvalue % change = 0.000016339 Proposed step size: 0.000200022 D,D2,D3,E+,E-,E = -7.83615 -7.81653 -7.85577 -10088.734644528478 -10088.734644617885 -10088.734640655108 Predicted gradient component = 0.0000447035 New energy: -7.8165254803 LBFGS step = 0.000200022 Function value and RMS = -7.8165254803 0.0010797351 after 24 LBFGS steps Eigenvalue % change = 0.000010505 Proposed step size: 0.000056209 D,D2,D3,E+,E-,E = -7.76723 -7.81653 -7.71793 -10088.734644507989 -10088.734644569457 -10088.734640655108 Predicted gradient component = 0.0000307336 New energy: -7.8165261626 LBFGS step = 0.000056209 Function value and RMS = -7.8165261626 0.0003650831 after 25 LBFGS steps Eigenvalue % change = 0.000008730 Proposed step size: 0.000018258 D,D2,D3,E+,E-,E = -7.79796 -7.81653 -7.77940 -10088.734644518234 -10088.734644589946 -10088.734640655108 Predicted gradient component = 0.0000358559 New energy: -7.8165264042 LBFGS step = 0.000018258 Function value and RMS = -7.8165264042 0.0003128436 after 26 LBFGS steps Eigenvalue % change = 0.000003091 Proposed step size: 0.000028210 D,D2,D3,E+,E-,E = -7.79983 -7.81653 -7.78313 -10088.734644504264 -10088.734644605778 -10088.734640655108 Predicted gradient component = 0.0000507571 New energy: -7.8165266104 LBFGS step = 0.000028210 Function value and RMS = -7.8165266104 0.0003816550 after 27 LBFGS steps Eigenvalue % change = 0.000002638 Proposed step size: 0.000076142 D,D2,D3,E+,E-,E = -7.82870 -7.81653 -7.84087 -10088.734644498676 -10088.734644640237 -10088.734640655108 Predicted gradient component = 0.0000707805 New energy: -7.8165268087 LBFGS step = 0.000076142 Function value and RMS = -7.8165268087 0.0008036417 after 28 LBFGS steps Eigenvalue % change = 0.000002536 Proposed step size: 0.000028279 D,D2,D3,E+,E-,E = -7.75978 -7.81653 -7.70303 -10088.734644492157 -10088.734644577838 -10088.734640655108 Predicted gradient component = 0.0000428408 New energy: -7.8165270830 LBFGS step = 0.000028279 Function value and RMS = -7.8165270830 0.0002926136 after 29 LBFGS steps Eigenvalue % change = 0.000003509 Diagonal inverse Hessian elements = 0.0001783105 Reason for termination: Convergence achieved Smallest eigenvalue converged in 29 steps value is -7.816527 overlap 0.999997 EF step uphill of magnitude 0.000007 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000058 -7.816527 0.000007 0.500000 0.000138 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7346406523 0.0030880448 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0023760922 New energy: -10088.7346612448 LBFGS step = 0.002376092 Function value and RMS = -10088.7346612448 0.0021821322 after 1 LBFGS steps Proposed step size: 0.0023675523 New energy: -10088.7346803164 LBFGS step = 0.002367552 Function value and RMS = -10088.7346803164 0.0024433562 after 2 LBFGS steps Proposed step size: 0.0016102158 New energy: -10088.7346970011 LBFGS step = 0.001610216 Function value and RMS = -10088.7346970011 0.0029926597 after 3 LBFGS steps Proposed step size: 0.0025939466 New energy: -10088.7347206958 LBFGS step = 0.002593947 Function value and RMS = -10088.7347206958 0.0026245051 after 4 LBFGS steps Proposed step size: 0.0029874877 New energy: -10088.7347399052 LBFGS step = 0.002987488 Function value and RMS = -10088.7347399052 0.0032677514 after 5 LBFGS steps Proposed step size: 0.0011363531 New energy: -10088.7347580381 LBFGS step = 0.001136353 Function value and RMS = -10088.7347580381 0.0023013851 after 6 LBFGS steps Proposed step size: 0.0014252538 New energy: -10088.7347769197 LBFGS step = 0.001425254 Function value and RMS = -10088.7347769197 0.0025279426 after 7 LBFGS steps Proposed step size: 0.0030330485 New energy: -10088.7347979341 LBFGS step = 0.003033048 Function value and RMS = -10088.7347979341 0.0035731708 after 8 LBFGS steps Proposed step size: 0.0032488818 New energy: -10088.7348189447 LBFGS step = 0.003248882 Function value and RMS = -10088.7348189447 0.0025054795 after 9 LBFGS steps Proposed step size: 0.0015479067 New energy: -10088.7348336801 LBFGS step = 0.001547907 Function value and RMS = -10088.7348336801 0.0019746766 after 10 LBFGS steps Proposed step size: 0.0025269915 New energy: -10088.7348523410 LBFGS step = 0.002526992 Function value and RMS = -10088.7348523410 0.0027596502 after 11 LBFGS steps Proposed step size: 0.0020872564 New energy: -10088.7348686662 LBFGS step = 0.002087256 Function value and RMS = -10088.7348686662 0.0030316918 after 12 LBFGS steps Proposed step size: 0.0021938996 New energy: -10088.7348895073 LBFGS step = 0.002193900 Function value and RMS = -10088.7348895073 0.0025680328 after 13 LBFGS steps Proposed step size: 0.0045893291 New energy: -10088.7349121841 LBFGS step = 0.004589329 Function value and RMS = -10088.7349121841 0.0047892467 after 14 LBFGS steps Proposed step size: 0.0015153796 New energy: -10088.7349367589 LBFGS step = 0.001515380 Function value and RMS = -10088.7349367589 0.0025989381 after 15 LBFGS steps Proposed step size: 0.0006022467 New energy: -10088.7349514617 LBFGS step = 0.000602247 Function value and RMS = -10088.7349514617 0.0023692934 after 16 LBFGS steps Proposed step size: 0.0032153942 New energy: -10088.7349805553 LBFGS step = 0.003215394 Function value and RMS = -10088.7349805553 0.0026116797 after 17 LBFGS steps Proposed step size: 0.0044080823 New energy: -10088.7349779187 LBFGS step = 0.004408082 Function value and RMS = -10088.7349779187 0.0070769197 after 18 LBFGS steps Proposed step size: 0.0001447251 New energy: -10088.7350084232 LBFGS step = 0.000144725 Function value and RMS = -10088.7350084232 0.0024346243 after 19 LBFGS steps Proposed step size: 0.0009517173 New energy: -10088.7350204317 LBFGS step = 0.000951717 Function value and RMS = -10088.7350204317 0.0016829724 after 20 LBFGS steps Proposed step size: 0.0027405797 New energy: -10088.7350405864 LBFGS step = 0.002740580 Function value and RMS = -10088.7350405864 0.0022314783 after 21 LBFGS steps Proposed step size: 0.0024400868 New energy: -10088.7350594429 LBFGS step = 0.002440087 Function value and RMS = -10088.7350594429 0.0022612110 after 22 LBFGS steps Proposed step size: 0.0074175095 New energy: -10088.7350390637 LBFGS step = 0.007417509 Function value and RMS = -10088.7350390637 0.0095365411 after 23 LBFGS steps Proposed step size: 0.0018340104 New energy: -10088.7350957356 LBFGS step = 0.001834010 Function value and RMS = -10088.7350957356 0.0019392839 after 24 LBFGS steps Proposed step size: 0.0001970193 New energy: -10088.7351045832 LBFGS step = 0.000197019 Function value and RMS = -10088.7351045832 0.0015058757 after 25 LBFGS steps Proposed step size: 0.0016327450 New energy: -10088.7351236073 LBFGS step = 0.001632745 Function value and RMS = -10088.7351236073 0.0019216763 after 26 LBFGS steps Proposed step size: 0.0025898118 New energy: -10088.7351429984 LBFGS step = 0.002589812 Function value and RMS = -10088.7351429984 0.0026990698 after 27 LBFGS steps Proposed step size: 0.0056338878 New energy: -10088.7351598134 LBFGS step = 0.005633888 Function value and RMS = -10088.7351598134 0.0033259198 after 28 LBFGS steps Proposed step size: 0.0002260462 New energy: -10088.7351755090 LBFGS step = 0.000226046 Function value and RMS = -10088.7351755090 0.0015237802 after 29 LBFGS steps Proposed step size: 0.0003698400 New energy: -10088.7351844935 LBFGS step = 0.000369840 Function value and RMS = -10088.7351844935 0.0017550758 after 30 LBFGS steps Proposed step size: 0.0013600754 New energy: -10088.7351983320 LBFGS step = 0.001360075 Function value and RMS = -10088.7351983320 0.0022678788 after 31 LBFGS steps Proposed step size: 0.0036627509 New energy: -10088.7352041556 LBFGS step = 0.003662751 Function value and RMS = -10088.7352041556 0.0054049023 after 32 LBFGS steps Proposed step size: 0.0005118416 New energy: -10088.7352263862 LBFGS step = 0.000511842 Function value and RMS = -10088.7352263862 0.0017414222 after 33 LBFGS steps Proposed step size: 0.0006943936 New energy: -10088.7352342214 LBFGS step = 0.000694394 Function value and RMS = -10088.7352342214 0.0014982474 after 34 LBFGS steps Proposed step size: 0.0016165717 New energy: -10088.7352455426 LBFGS step = 0.001616572 Function value and RMS = -10088.7352455426 0.0019459681 after 35 LBFGS steps Proposed step size: 0.0027910567 New energy: -10088.7352643013 LBFGS step = 0.002791057 Function value and RMS = -10088.7352643013 0.0026602343 after 36 LBFGS steps Proposed step size: 0.0057539480 New energy: -10088.7352751652 LBFGS step = 0.005753948 Function value and RMS = -10088.7352751652 0.0049105962 after 37 LBFGS steps Proposed step size: 0.0002816773 New energy: -10088.7352982992 LBFGS step = 0.000281677 Function value and RMS = -10088.7352982992 0.0018847034 after 38 LBFGS steps Proposed step size: 0.0002604571 New energy: -10088.7353102183 LBFGS step = 0.000260457 Function value and RMS = -10088.7353102183 0.0018833063 after 39 LBFGS steps Proposed step size: 0.0013267852 New energy: -10088.7353249304 LBFGS step = 0.001326785 Function value and RMS = -10088.7353249304 0.0023522670 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0016254541 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0023523 Beginning of optimization cycle 15. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76164 -7.80697 -7.71631 -10088.735328771174 -10088.735328851268 -10088.735324930400 Predicted gradient component = 0.0000400469 Function value and RMS = -7.8069713743 0.0547556866 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2818033334 ,factor on device: 0.2818033334 ,G norm: 3.5485740636 Proposed step size: 0.3548574064 D,D2,D3,E+,E-,E = 14.46623 14.44391 14.48855 -10088.735317540355 -10088.735317854211 -10088.735324930400 Predicted gradient component = 0.0001569279 New energy: 14.4439140024 Function increased from -7.8069713743 to 14.4439140024 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.57817 -7.61419 -7.54215 -10088.735328673385 -10088.735328765586 -10088.735324930400 Predicted gradient component = 0.0000461005 New energy: -7.6141938781 Function increased from -7.8069713743 to -7.6141938781 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.77002 -7.80824 -7.73181 -10088.735328774899 -10088.735328855924 -10088.735324930400 Predicted gradient component = 0.0000405125 New energy: -7.8082371469 LBFGS step = 0.001000000 Function value and RMS = -7.8082371469 0.0175985975 after 1 LBFGS steps Eigenvalue % change = 0.016210734 Proposed step size: 0.000229952 D,D2,D3,E+,E-,E = -7.75978 -7.80838 -7.71118 -10088.735328770243 -10088.735328850336 -10088.735324930400 Predicted gradient component = 0.0000400469 New energy: -7.8083751768 LBFGS step = 0.000229952 Function value and RMS = -7.8083751768 0.0031812887 after 2 LBFGS steps Eigenvalue % change = 0.001767716 Proposed step size: 0.000048954 D,D2,D3,E+,E-,E = -7.79610 -7.80838 -7.78382 -10088.735328796320 -10088.735328860581 -10088.735324930400 Predicted gradient component = 0.0000321306 New energy: -7.8083835755 LBFGS step = 0.000048954 Function value and RMS = -7.8083835755 0.0024215709 after 3 LBFGS steps Eigenvalue % change = 0.000107561 Proposed step size: 0.000164143 D,D2,D3,E+,E-,E = -7.77375 -7.80840 -7.73910 -10088.735328772105 -10088.735328862444 -10088.735324930400 Predicted gradient component = 0.0000451691 New energy: -7.8083985900 LBFGS step = 0.000164143 Function value and RMS = -7.8083985900 0.0016711810 after 4 LBFGS steps Eigenvalue % change = 0.000192286 Proposed step size: 0.000117893 D,D2,D3,E+,E-,E = -7.76909 -7.80840 -7.72978 -10088.735328766517 -10088.735328863375 -10088.735324930400 Predicted gradient component = 0.0000484288 New energy: -7.8084015365 LBFGS step = 0.000117893 Function value and RMS = -7.8084015365 0.0030475270 after 5 LBFGS steps Eigenvalue % change = 0.000037735 Proposed step size: 0.000048751 D,D2,D3,E+,E-,E = -7.82963 -7.80841 -7.85085 -10088.735328818671 -10088.735328871757 -10088.735324930400 Predicted gradient component = 0.0000265427 New energy: -7.8084054142 LBFGS step = 0.000048751 Function value and RMS = -7.8084054142 0.0011977488 after 6 LBFGS steps Eigenvalue % change = 0.000049661 Proposed step size: 0.000040778 D,D2,D3,E+,E-,E = -7.76257 -7.80841 -7.71674 -10088.735328763723 -10088.735328859650 -10088.735324930400 Predicted gradient component = 0.0000479631 New energy: -7.8084072062 LBFGS step = 0.000040778 Function value and RMS = -7.8084072062 0.0010872014 after 7 LBFGS steps Eigenvalue % change = 0.000022949 Proposed step size: 0.000089591 D,D2,D3,E+,E-,E = -7.78586 -7.80841 -7.76330 -10088.735328786075 -10088.735328860581 -10088.735324930400 Predicted gradient component = 0.0000372529 New energy: -7.8084099647 LBFGS step = 0.000089591 Function value and RMS = -7.8084099647 0.0014238389 after 8 LBFGS steps Eigenvalue % change = 0.000035327 Proposed step size: 0.000155609 D,D2,D3,E+,E-,E = -7.76350 -7.80841 -7.71860 -10088.735328794457 -10088.735328829847 -10088.735324930400 Predicted gradient component = 0.0000176951 New energy: -7.8084134847 LBFGS step = 0.000155609 Function value and RMS = -7.8084134847 0.0018302392 after 9 LBFGS steps Eigenvalue % change = 0.000045080 Proposed step size: 0.000209346 D,D2,D3,E+,E-,E = -7.75326 -7.80841 -7.69811 -10088.735328769311 -10088.735328844748 -10088.735324930400 Predicted gradient component = 0.0000377186 New energy: -7.8084145037 LBFGS step = 0.000209346 Function value and RMS = -7.8084145037 0.0023639317 after 10 LBFGS steps Eigenvalue % change = 0.000013050 Proposed step size: 0.000052474 D,D2,D3,E+,E-,E = -7.78679 -7.80842 -7.76516 -10088.735328798182 -10088.735328849405 -10088.735324930400 Predicted gradient component = 0.0000256114 New energy: -7.8084168561 LBFGS step = 0.000052474 Function value and RMS = -7.8084168561 0.0006653256 after 11 LBFGS steps Eigenvalue % change = 0.000030126 Proposed step size: 0.000018178 D,D2,D3,E+,E-,E = -7.81659 -7.80842 -7.82476 -10088.735328808427 -10088.735328868963 -10088.735324930400 Predicted gradient component = 0.0000302680 New energy: -7.8084173816 LBFGS step = 0.000018178 Function value and RMS = -7.8084173816 0.0005371019 after 12 LBFGS steps Eigenvalue % change = 0.000006730 Proposed step size: 0.000035160 D,D2,D3,E+,E-,E = -7.77654 -7.80842 -7.74467 -10088.735328779556 -10088.735328857787 -10088.735324930400 Predicted gradient component = 0.0000391155 New energy: -7.8084179295 LBFGS step = 0.000035160 Function value and RMS = -7.8084179295 0.0006045774 after 13 LBFGS steps Eigenvalue % change = 0.000007016 Proposed step size: 0.000060956 D,D2,D3,E+,E-,E = -7.80635 -7.80842 -7.80427 -10088.735328778625 -10088.735328888521 -10088.735324930400 Predicted gradient component = 0.0000549480 New energy: -7.8084181686 LBFGS step = 0.000060956 Function value and RMS = -7.8084181686 0.0011778320 after 14 LBFGS steps Eigenvalue % change = 0.000003062 Proposed step size: 0.000019484 D,D2,D3,E+,E-,E = -7.79051 -7.80842 -7.77261 -10088.735328788869 -10088.735328862444 -10088.735324930400 Predicted gradient component = 0.0000367872 New energy: -7.8084186300 LBFGS step = 0.000019484 Function value and RMS = -7.8084186300 0.0003389092 after 15 LBFGS steps Eigenvalue % change = 0.000005910 Proposed step size: 0.000009417 D,D2,D3,E+,E-,E = -7.80076 -7.80842 -7.79310 -10088.735328787006 -10088.735328874551 -10088.735324930400 Predicted gradient component = 0.0000437722 New energy: -7.8084187493 LBFGS step = 0.000009417 Function value and RMS = -7.8084187493 0.0002556202 after 16 LBFGS steps Eigenvalue % change = 0.000001527 Diagonal inverse Hessian elements = 0.0002445518 Reason for termination: Convergence achieved Smallest eigenvalue converged in 16 steps value is -7.808419 overlap 0.999999 EF step uphill of magnitude 0.000002 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000012 -7.808419 0.000002 0.500000 0.000134 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7353249406 0.0023522670 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0035279786 New energy: -10088.7353489464 LBFGS step = 0.003527979 Function value and RMS = -10088.7353489464 0.0032124344 after 1 LBFGS steps Proposed step size: 0.0063929876 New energy: -10088.7353628511 LBFGS step = 0.006392988 Function value and RMS = -10088.7353628511 0.0043574030 after 2 LBFGS steps Proposed step size: 0.0001633917 New energy: -10088.7353842380 LBFGS step = 0.000163392 Function value and RMS = -10088.7353842380 0.0018051072 after 3 LBFGS steps Proposed step size: 0.0007711114 New energy: -10088.7353974171 LBFGS step = 0.000771111 Function value and RMS = -10088.7353974171 0.0020371543 after 4 LBFGS steps Proposed step size: 0.0018806461 New energy: -10088.7354139602 LBFGS step = 0.001880646 Function value and RMS = -10088.7354139602 0.0026665893 after 5 LBFGS steps Proposed step size: 0.0043205821 New energy: -10088.7354317969 LBFGS step = 0.004320582 Function value and RMS = -10088.7354317969 0.0054222240 after 6 LBFGS steps Proposed step size: 0.0028213223 New energy: -10088.7354581598 LBFGS step = 0.002821322 Function value and RMS = -10088.7354581598 0.0023033613 after 7 LBFGS steps Proposed step size: 0.0013670949 New energy: -10088.7354718605 LBFGS step = 0.001367095 Function value and RMS = -10088.7354718605 0.0017355653 after 8 LBFGS steps Proposed step size: 0.0019599903 New energy: -10088.7354863919 LBFGS step = 0.001959990 Function value and RMS = -10088.7354863919 0.0022247649 after 9 LBFGS steps Proposed step size: 0.0028206641 New energy: -10088.7355031883 LBFGS step = 0.002820664 Function value and RMS = -10088.7355031883 0.0029196418 after 10 LBFGS steps Proposed step size: 0.0045499239 New energy: -10088.7355230981 LBFGS step = 0.004549924 Function value and RMS = -10088.7355230981 0.0029977257 after 11 LBFGS steps Proposed step size: 0.0013840976 New energy: -10088.7355412859 LBFGS step = 0.001384098 Function value and RMS = -10088.7355412859 0.0019057532 after 12 LBFGS steps Proposed step size: 0.0018296102 New energy: -10088.7355621904 LBFGS step = 0.001829610 Function value and RMS = -10088.7355621904 0.0025922304 after 13 LBFGS steps Proposed step size: 0.0021062925 New energy: -10088.7355797831 LBFGS step = 0.002106292 Function value and RMS = -10088.7355797831 0.0033652385 after 14 LBFGS steps Proposed step size: 0.0047332245 New energy: -10088.7356083952 LBFGS step = 0.004733225 Function value and RMS = -10088.7356083952 0.0029147593 after 15 LBFGS steps Proposed step size: 0.0042060983 New energy: -10088.7356326096 LBFGS step = 0.004206098 Function value and RMS = -10088.7356326096 0.0028150423 after 16 LBFGS steps Proposed step size: 0.0035808970 New energy: -10088.7356529431 LBFGS step = 0.003580897 Function value and RMS = -10088.7356529431 0.0026236968 after 17 LBFGS steps Proposed step size: 0.0011297752 New energy: -10088.7356671868 LBFGS step = 0.001129775 Function value and RMS = -10088.7356671868 0.0023552365 after 18 LBFGS steps Proposed step size: 0.0019263751 New energy: -10088.7356878053 LBFGS step = 0.001926375 Function value and RMS = -10088.7356878053 0.0023323448 after 19 LBFGS steps Proposed step size: 0.0035004431 New energy: -10088.7356981523 LBFGS step = 0.003500443 Function value and RMS = -10088.7356981523 0.0047241348 after 20 LBFGS steps Proposed step size: 0.0006885743 New energy: -10088.7357168831 LBFGS step = 0.000688574 Function value and RMS = -10088.7357168831 0.0020195744 after 21 LBFGS steps Proposed step size: 0.0012384179 New energy: -10088.7357281353 LBFGS step = 0.001238418 Function value and RMS = -10088.7357281353 0.0018535184 after 22 LBFGS steps Proposed step size: 0.0022095742 New energy: -10088.7357425941 LBFGS step = 0.002209574 Function value and RMS = -10088.7357425941 0.0023293798 after 23 LBFGS steps Proposed step size: 0.0039790364 New energy: -10088.7357688192 LBFGS step = 0.003979036 Function value and RMS = -10088.7357688192 0.0029150633 after 24 LBFGS steps Proposed step size: 0.0088658599 New energy: -10088.7357536647 LBFGS step = 0.008865860 Function value and RMS = -10088.7357536647 0.0089130756 after 25 LBFGS steps Proposed step size: 0.0021877192 New energy: -10088.7358082496 LBFGS step = 0.002187719 Function value and RMS = -10088.7358082496 0.0021170785 after 26 LBFGS steps Proposed step size: 0.0001737313 New energy: -10088.7358182911 LBFGS step = 0.000173731 Function value and RMS = -10088.7358182911 0.0016437873 after 27 LBFGS steps Proposed step size: 0.0014540533 New energy: -10088.7358366288 LBFGS step = 0.001454053 Function value and RMS = -10088.7358366288 0.0021294526 after 28 LBFGS steps Proposed step size: 0.0027596490 New energy: -10088.7358565014 LBFGS step = 0.002759649 Function value and RMS = -10088.7358565014 0.0027745730 after 29 LBFGS steps Proposed step size: 0.0068158659 New energy: -10088.7358746072 LBFGS step = 0.006815866 Function value and RMS = -10088.7358746072 0.0040163803 after 30 LBFGS steps Proposed step size: 0.0007970765 New energy: -10088.7358958488 LBFGS step = 0.000797076 Function value and RMS = -10088.7358958488 0.0017787456 after 31 LBFGS steps Proposed step size: 0.0009033784 New energy: -10088.7359080650 LBFGS step = 0.000903378 Function value and RMS = -10088.7359080650 0.0020084914 after 32 LBFGS steps Proposed step size: 0.0018293170 New energy: -10088.7359233294 LBFGS step = 0.001829317 Function value and RMS = -10088.7359233294 0.0023971134 after 33 LBFGS steps Proposed step size: 0.0053076431 New energy: -10088.7359300265 LBFGS step = 0.005307643 Function value and RMS = -10088.7359300265 0.0064000974 after 34 LBFGS steps Proposed step size: 0.0006154276 New energy: -10088.7359602237 LBFGS step = 0.000615428 Function value and RMS = -10088.7359602237 0.0020989691 after 35 LBFGS steps Proposed step size: 0.0009056330 New energy: -10088.7359721968 LBFGS step = 0.000905633 Function value and RMS = -10088.7359721968 0.0017336209 after 36 LBFGS steps Proposed step size: 0.0023090856 New energy: -10088.7359877974 LBFGS step = 0.002309086 Function value and RMS = -10088.7359877974 0.0022889824 after 37 LBFGS steps Proposed step size: 0.0036864715 New energy: -10088.7360105626 LBFGS step = 0.003686471 Function value and RMS = -10088.7360105626 0.0025850725 after 38 LBFGS steps Proposed step size: 0.0088993651 New energy: -10088.7359871082 LBFGS step = 0.008899365 Function value and RMS = -10088.7359871082 0.0089750355 after 39 LBFGS steps Proposed step size: 0.0026635542 New energy: -10088.7360417768 LBFGS step = 0.002663554 Function value and RMS = -10088.7360417768 0.0016929084 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003225083 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0016929 Beginning of optimization cycle 16. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.88085 -7.81377 -7.94794 -10088.736045729369 -10088.736045705155 -10088.736041776836 Predicted gradient component = -0.0000121072 Function value and RMS = -7.8137664468 0.0277836230 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.5553751926 ,factor on device: 0.5553751926 ,G norm: 1.8005845657 Proposed step size: 0.1800584566 D,D2,D3,E+,E-,E = 14.76239 14.81922 14.70556 -10088.736034213565 -10088.736034577712 -10088.736041776836 Predicted gradient component = 0.0001820736 New energy: 14.8192247443 Function increased from -7.8137664468 to 14.8192247443 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.73463 -7.60140 -7.86787 -10088.736045605503 -10088.736045682803 -10088.736041776836 Predicted gradient component = 0.0000386499 New energy: -7.6013995373 Function increased from -7.8137664468 to -7.6013995373 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.90227 -7.81326 -7.99128 -10088.736045737751 -10088.736045718193 -10088.736041776836 Predicted gradient component = -0.0000097789 New energy: -7.8132631138 LBFGS step = 0.001000000 Function value and RMS = -7.8132631138 0.0439483963 after 1 LBFGS steps Eigenvalue % change = 0.006442033 Proposed step size: 0.000606372 D,D2,D3,E+,E-,E = -7.88737 -7.81412 -7.96062 -10088.736045702361 -10088.736045738682 -10088.736041776836 Predicted gradient component = 0.0000181608 New energy: -7.8141238427 LBFGS step = 0.000606372 Function value and RMS = -7.8141238427 0.0016812001 after 2 LBFGS steps Eigenvalue % change = 0.011015041 Proposed step size: 0.000023361 D,D2,D3,E+,E-,E = -7.90134 -7.81413 -7.98856 -10088.736045730300 -10088.736045724712 -10088.736041776836 Predicted gradient component = -0.0000027940 New energy: -7.8141261248 LBFGS step = 0.000023361 Function value and RMS = -7.8141261248 0.0013907149 after 3 LBFGS steps Eigenvalue % change = 0.000029204 Proposed step size: 0.000163898 D,D2,D3,E+,E-,E = -7.90972 -7.81413 -8.00531 -10088.736045714468 -10088.736045748927 -10088.736041776836 Predicted gradient component = 0.0000172295 New energy: -7.8141332855 LBFGS step = 0.000163898 Function value and RMS = -7.8141332855 0.0015903515 after 4 LBFGS steps Eigenvalue % change = 0.000091638 Proposed step size: 0.000116475 D,D2,D3,E+,E-,E = -7.92928 -7.81413 -8.04443 -10088.736045730300 -10088.736045752652 -10088.736041776836 Predicted gradient component = 0.0000111759 New energy: -7.8141290440 LBFGS step = 0.000116475 Function value and RMS = -7.8141290440 0.0046535464 after 5 LBFGS steps Eigenvalue % change = 0.000054281 Proposed step size: 0.000067314 D,D2,D3,E+,E-,E = -7.91531 -7.81414 -8.01649 -10088.736045727506 -10088.736045741476 -10088.736041776836 Predicted gradient component = 0.0000069849 New energy: -7.8141353365 LBFGS step = 0.000067314 Function value and RMS = -7.8141353365 0.0008368637 after 6 LBFGS steps Eigenvalue % change = 0.000080527 Proposed step size: 0.000012675 D,D2,D3,E+,E-,E = -7.91624 -7.81414 -8.01835 -10088.736045726575 -10088.736045743339 -10088.736041776836 Predicted gradient component = 0.0000083819 New energy: -7.8141358003 LBFGS step = 0.000012675 Function value and RMS = -7.8141358003 0.0005979887 after 7 LBFGS steps Eigenvalue % change = 0.000005936 Proposed step size: 0.000060489 D,D2,D3,E+,E-,E = -7.89016 -7.81414 -7.96619 -10088.736045699567 -10088.736045744270 -10088.736041776836 Predicted gradient component = 0.0000223517 New energy: -7.8141368461 LBFGS step = 0.000060489 Function value and RMS = -7.8141368461 0.0004868319 after 8 LBFGS steps Eigenvalue % change = 0.000013383 Proposed step size: 0.000033800 D,D2,D3,E+,E-,E = -7.89575 -7.81414 -7.97737 -10088.736045717262 -10088.736045732163 -10088.736041776836 Predicted gradient component = 0.0000074506 New energy: -7.8141373105 LBFGS step = 0.000033800 Function value and RMS = -7.8141373105 0.0004519011 after 9 LBFGS steps Eigenvalue % change = 0.000005943 Proposed step size: 0.000080080 D,D2,D3,E+,E-,E = -7.89203 -7.81414 -7.96992 -10088.736045708880 -10088.736045736820 -10088.736041776836 Predicted gradient component = 0.0000139698 New energy: -7.8141372485 LBFGS step = 0.000080080 Function value and RMS = -7.8141372485 0.0013983705 after 10 LBFGS steps Eigenvalue % change = 0.000000793 Proposed step size: 0.000017230 D,D2,D3,E+,E-,E = -7.92928 -7.81414 -8.04442 -10088.736045720987 -10088.736045761965 -10088.736041776836 Predicted gradient component = 0.0000204891 New energy: -7.8141379225 LBFGS step = 0.000017230 Function value and RMS = -7.8141379225 0.0003733718 after 11 LBFGS steps Eigenvalue % change = 0.000008625 Proposed step size: 0.000008011 D,D2,D3,E+,E-,E = -7.88365 -7.81414 -7.95315 -10088.736045703292 -10088.736045734026 -10088.736041776836 Predicted gradient component = 0.0000153668 New energy: -7.8141380527 LBFGS step = 0.000008011 Function value and RMS = -7.8141380527 0.0003286583 after 12 LBFGS steps Eigenvalue % change = 0.000001666 Proposed step size: 0.000048723 D,D2,D3,E+,E-,E = -7.95722 -7.81414 -8.10030 -10088.736045753583 -10088.736045757309 -10088.736041776836 Predicted gradient component = 0.0000018626 New energy: -7.8141385252 LBFGS step = 0.000048723 Function value and RMS = -7.8141385252 0.0004549844 after 13 LBFGS steps Eigenvalue % change = 0.000006047 Proposed step size: 0.000064867 D,D2,D3,E+,E-,E = -7.90972 -7.81414 -8.00531 -10088.736045738682 -10088.736045724712 -10088.736041776836 Predicted gradient component = -0.0000069849 New energy: -7.8141388948 LBFGS step = 0.000064867 Function value and RMS = -7.8141388948 0.0006098991 after 14 LBFGS steps Eigenvalue % change = 0.000004730 Proposed step size: 0.000117175 D,D2,D3,E+,E-,E = -7.89948 -7.81414 -7.98482 -10088.736045709811 -10088.736045743339 -10088.736041776836 Predicted gradient component = 0.0000167638 New energy: -7.8141392461 LBFGS step = 0.000117175 Function value and RMS = -7.8141392461 0.0006647341 after 15 LBFGS steps Eigenvalue % change = 0.000004496 Proposed step size: 0.000027684 D,D2,D3,E+,E-,E = -7.90507 -7.81414 -7.99599 -10088.736045736820 -10088.736045721918 -10088.736041776836 Predicted gradient component = -0.0000074506 New energy: -7.8141396318 LBFGS step = 0.000027684 Function value and RMS = -7.8141396318 0.0003555689 after 16 LBFGS steps Eigenvalue % change = 0.000004935 Proposed step size: 0.000039726 D,D2,D3,E+,E-,E = -7.92276 -7.81414 -8.03138 -10088.736045732163 -10088.736045744270 -10088.736041776836 Predicted gradient component = 0.0000060536 New energy: -7.8141399413 LBFGS step = 0.000039726 Function value and RMS = -7.8141399413 0.0003978186 after 17 LBFGS steps Eigenvalue % change = 0.000003961 Proposed step size: 0.000042779 D,D2,D3,E+,E-,E = -7.93021 -7.81414 -8.04628 -10088.736045726575 -10088.736045757309 -10088.736041776836 Predicted gradient component = 0.0000153668 New energy: -7.8141401173 LBFGS step = 0.000042779 Function value and RMS = -7.8141401173 0.0004933775 after 18 LBFGS steps Eigenvalue % change = 0.000002252 Proposed step size: 0.000046800 D,D2,D3,E+,E-,E = -7.92276 -7.81414 -8.03138 -10088.736045756377 -10088.736045720056 -10088.736041776836 Predicted gradient component = -0.0000181608 New energy: -7.8141403286 LBFGS step = 0.000046800 Function value and RMS = -7.8141403286 0.0002809127 after 19 LBFGS steps Eigenvalue % change = 0.000002704 Diagonal inverse Hessian elements = 0.0002800135 Reason for termination: Convergence achieved Smallest eigenvalue converged in 19 steps value is -7.814140 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000012 -7.814140 0.000001 0.500000 0.000136 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7360418001 0.0016929084 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001423734 New energy: -10088.7360479506 LBFGS step = 0.000142373 Function value and RMS = -10088.7360479506 0.0014119893 after 1 LBFGS steps Proposed step size: 0.0013832647 New energy: -10088.7360641258 LBFGS step = 0.001383265 Function value and RMS = -10088.7360641258 0.0019748103 after 2 LBFGS steps Proposed step size: 0.0029489907 New energy: -10088.7360803187 LBFGS step = 0.002948991 Function value and RMS = -10088.7360803187 0.0033186781 after 3 LBFGS steps Proposed step size: 0.0041738925 New energy: -10088.7360996045 LBFGS step = 0.004173893 Function value and RMS = -10088.7360996045 0.0022747936 after 4 LBFGS steps Proposed step size: 0.0023876197 New energy: -10088.7361134542 LBFGS step = 0.002387620 Function value and RMS = -10088.7361134542 0.0016224498 after 5 LBFGS steps Proposed step size: 0.0032079808 New energy: -10088.7361266250 LBFGS step = 0.003207981 Function value and RMS = -10088.7361266250 0.0026062106 after 6 LBFGS steps Proposed step size: 0.0010936761 New energy: -10088.7361369729 LBFGS step = 0.001093676 Function value and RMS = -10088.7361369729 0.0022321950 after 7 LBFGS steps Proposed step size: 0.0010901981 New energy: -10088.7361493660 LBFGS step = 0.001090198 Function value and RMS = -10088.7361493660 0.0020821610 after 8 LBFGS steps Proposed step size: 0.0026479721 New energy: -10088.7361679934 LBFGS step = 0.002647972 Function value and RMS = -10088.7361679934 0.0026362428 after 9 LBFGS steps Proposed step size: 0.0028170316 New energy: -10088.7361785797 LBFGS step = 0.002817032 Function value and RMS = -10088.7361785797 0.0035621048 after 10 LBFGS steps Proposed step size: 0.0004422183 New energy: -10088.7361912848 LBFGS step = 0.000442218 Function value and RMS = -10088.7361912848 0.0020872333 after 11 LBFGS steps Proposed step size: 0.0018342545 New energy: -10088.7362094857 LBFGS step = 0.001834255 Function value and RMS = -10088.7362094857 0.0019039985 after 12 LBFGS steps Proposed step size: 0.0020562195 New energy: -10088.7362220073 LBFGS step = 0.002056219 Function value and RMS = -10088.7362220073 0.0020973808 after 13 LBFGS steps Proposed step size: 0.0041664409 New energy: -10088.7362352367 LBFGS step = 0.004166441 Function value and RMS = -10088.7362352367 0.0051027688 after 14 LBFGS steps Proposed step size: 0.0023289801 New energy: -10088.7362570697 LBFGS step = 0.002328980 Function value and RMS = -10088.7362570697 0.0019066321 after 15 LBFGS steps Proposed step size: 0.0008385718 New energy: -10088.7362676151 LBFGS step = 0.000838572 Function value and RMS = -10088.7362676151 0.0015201450 after 16 LBFGS steps Proposed step size: 0.0013234140 New energy: -10088.7362798434 LBFGS step = 0.001323414 Function value and RMS = -10088.7362798434 0.0017910841 after 17 LBFGS steps Proposed step size: 0.0023446636 New energy: -10088.7362949876 LBFGS step = 0.002344664 Function value and RMS = -10088.7362949876 0.0029761022 after 18 LBFGS steps Proposed step size: 0.0032328236 New energy: -10088.7363124546 LBFGS step = 0.003232824 Function value and RMS = -10088.7363124546 0.0018975279 after 19 LBFGS steps Proposed step size: 0.0009643938 New energy: -10088.7363239676 LBFGS step = 0.000964394 Function value and RMS = -10088.7363239676 0.0014496946 after 20 LBFGS steps Proposed step size: 0.0019796703 New energy: -10088.7363379113 LBFGS step = 0.001979670 Function value and RMS = -10088.7363379113 0.0023968439 after 21 LBFGS steps Proposed step size: 0.0015927446 New energy: -10088.7363479612 LBFGS step = 0.001592745 Function value and RMS = -10088.7363479612 0.0027487427 after 22 LBFGS steps Proposed step size: 0.0009064887 New energy: -10088.7363581890 LBFGS step = 0.000906489 Function value and RMS = -10088.7363581890 0.0019700074 after 23 LBFGS steps Proposed step size: 0.0035021789 New energy: -10088.7363770362 LBFGS step = 0.003502179 Function value and RMS = -10088.7363770362 0.0020925695 after 24 LBFGS steps Proposed step size: 0.0015785823 New energy: -10088.7363857813 LBFGS step = 0.001578582 Function value and RMS = -10088.7363857813 0.0025631151 after 25 LBFGS steps Proposed step size: 0.0012566380 New energy: -10088.7363963956 LBFGS step = 0.001256638 Function value and RMS = -10088.7363963956 0.0022806317 after 26 LBFGS steps Proposed step size: 0.0066013295 New energy: -10088.7364112604 LBFGS step = 0.006601330 Function value and RMS = -10088.7364112604 0.0059492516 after 27 LBFGS steps Proposed step size: 0.0007944513 New energy: -10088.7364352886 LBFGS step = 0.000794451 Function value and RMS = -10088.7364352886 0.0020590209 after 28 LBFGS steps Proposed step size: 0.0006553344 New energy: -10088.7364408728 LBFGS step = 0.000655334 Function value and RMS = -10088.7364408728 0.0014117703 after 29 LBFGS steps Proposed step size: 0.0006253331 New energy: -10088.7364546116 LBFGS step = 0.000625333 Function value and RMS = -10088.7364546116 0.0012290783 after 30 LBFGS steps Proposed step size: 0.0028892747 New energy: -10088.7364664823 LBFGS step = 0.002889275 Function value and RMS = -10088.7364664823 0.0030458244 after 31 LBFGS steps Proposed step size: 0.0024425730 New energy: -10088.7364785699 LBFGS step = 0.002442573 Function value and RMS = -10088.7364785699 0.0019035150 after 32 LBFGS steps Proposed step size: 0.0023260885 New energy: -10088.7364888135 LBFGS step = 0.002326088 Function value and RMS = -10088.7364888135 0.0015347610 after 33 LBFGS steps Proposed step size: 0.0032741576 New energy: -10088.7365012709 LBFGS step = 0.003274158 Function value and RMS = -10088.7365012709 0.0021292368 after 34 LBFGS steps Proposed step size: 0.0021102863 New energy: -10088.7365125371 LBFGS step = 0.002110286 Function value and RMS = -10088.7365125371 0.0026148393 after 35 LBFGS steps Proposed step size: 0.0005251171 New energy: -10088.7365238070 LBFGS step = 0.000525117 Function value and RMS = -10088.7365238070 0.0019463764 after 36 LBFGS steps Proposed step size: 0.0014142268 New energy: -10088.7365419678 LBFGS step = 0.001414227 Function value and RMS = -10088.7365419678 0.0024787663 after 37 LBFGS steps Proposed step size: 0.0017071551 New energy: -10088.7365517393 LBFGS step = 0.001707155 Function value and RMS = -10088.7365517393 0.0026696892 after 38 LBFGS steps Proposed step size: 0.0012273882 New energy: -10088.7365605133 LBFGS step = 0.001227388 Function value and RMS = -10088.7365605133 0.0019002359 after 39 LBFGS steps Proposed step size: 0.0045595244 New energy: -10088.7365781097 LBFGS step = 0.004559524 Function value and RMS = -10088.7365781097 0.0017427782 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009536469 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0017428 Beginning of optimization cycle 17. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85291 -7.81197 -7.89386 -10088.736582023092 -10088.736582049169 -10088.736578109674 Predicted gradient component = 0.0000130385 Function value and RMS = -7.8119686982 0.0416348564 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3706109814 ,factor on device: 0.3706109814 ,G norm: 2.6982470847 Proposed step size: 0.2698247085 D,D2,D3,E+,E-,E = 14.63667 14.70243 14.57090 -10088.736570696346 -10088.736570886336 -10088.736578109674 Predicted gradient component = 0.0000949949 New energy: 14.7024342313 Function increased from -7.8119686982 to 14.7024342313 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.70669 -7.60888 -7.80451 -10088.736581943929 -10088.736581982113 -10088.736578109674 Predicted gradient component = 0.0000190921 New energy: -7.6088778029 Function increased from -7.8119686982 to -7.6088778029 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.84453 -7.81237 -7.87669 -10088.736582024954 -10088.736582038924 -10088.736578109674 Predicted gradient component = 0.0000069849 New energy: -7.8123659814 LBFGS step = 0.001000000 Function value and RMS = -7.8123659814 0.0301463307 after 1 LBFGS steps Eigenvalue % change = 0.005085312 Proposed step size: 0.000412118 D,D2,D3,E+,E-,E = -7.84826 -7.81277 -7.88374 -10088.736582017504 -10088.736582050100 -10088.736578109674 Predicted gradient component = 0.0000162981 New energy: -7.8127693220 LBFGS step = 0.000412118 Function value and RMS = -7.8127693220 0.0017478803 after 2 LBFGS steps Eigenvalue % change = 0.005162581 Proposed step size: 0.000024362 D,D2,D3,E+,E-,E = -7.81100 -7.81277 -7.80923 -10088.736581997015 -10088.736582033336 -10088.736578109674 Predicted gradient component = 0.0000181608 New energy: -7.8127716765 LBFGS step = 0.000024362 Function value and RMS = -7.8127716765 0.0013377745 after 3 LBFGS steps Eigenvalue % change = 0.000030137 Proposed step size: 0.000107739 D,D2,D3,E+,E-,E = -7.84826 -7.81278 -7.88373 -10088.736582033336 -10088.736582034267 -10088.736578109674 Predicted gradient component = 0.0000004657 New energy: -7.8127771230 LBFGS step = 0.000107739 Function value and RMS = -7.8127771230 0.0011208602 after 4 LBFGS steps Eigenvalue % change = 0.000069712 Proposed step size: 0.000091115 D,D2,D3,E+,E-,E = -7.86968 -7.81278 -7.92658 -10088.736582037993 -10088.736582051031 -10088.736578109674 Predicted gradient component = 0.0000065193 New energy: -7.8127764115 LBFGS step = 0.000091115 Function value and RMS = -7.8127764115 0.0031765893 after 5 LBFGS steps Eigenvalue % change = 0.000009106 Proposed step size: 0.000028259 D,D2,D3,E+,E-,E = -7.87154 -7.81278 -7.93030 -10088.736582028680 -10088.736582062207 -10088.736578109674 Predicted gradient component = 0.0000167638 New energy: -7.8127791912 LBFGS step = 0.000028259 Function value and RMS = -7.8127791912 0.0008523255 after 6 LBFGS steps Eigenvalue % change = 0.000035578 Proposed step size: 0.000014458 D,D2,D3,E+,E-,E = -7.85850 -7.81278 -7.90422 -10088.736582043581 -10088.736582034267 -10088.736578109674 Predicted gradient component = -0.0000046566 New energy: -7.8127797805 LBFGS step = 0.000014458 Function value and RMS = -7.8127797805 0.0005830815 after 7 LBFGS steps Eigenvalue % change = 0.000007544 Proposed step size: 0.000048653 D,D2,D3,E+,E-,E = -7.84174 -7.81278 -7.87069 -10088.736582019366 -10088.736582041718 -10088.736578109674 Predicted gradient component = 0.0000111759 New energy: -7.8127807501 LBFGS step = 0.000048653 Function value and RMS = -7.8127807501 0.0007738455 after 8 LBFGS steps Eigenvalue % change = 0.000012409 Proposed step size: 0.000056191 D,D2,D3,E+,E-,E = -7.82218 -7.81278 -7.83157 -10088.736582003534 -10088.736582037993 -10088.736578109674 Predicted gradient component = 0.0000172295 New energy: -7.8127817642 LBFGS step = 0.000056191 Function value and RMS = -7.8127817642 0.0008487665 after 9 LBFGS steps Eigenvalue % change = 0.000012980 Proposed step size: 0.000138308 D,D2,D3,E+,E-,E = -7.86781 -7.81278 -7.92284 -10088.736582052894 -10088.736582034267 -10088.736578109674 Predicted gradient component = -0.0000093132 New energy: -7.8127834102 LBFGS step = 0.000138308 Function value and RMS = -7.8127834102 0.0012216097 after 10 LBFGS steps Eigenvalue % change = 0.000021068 Proposed step size: 0.000144591 D,D2,D3,E+,E-,E = -7.86223 -7.81278 -7.91167 -10088.736582036130 -10088.736582045443 -10088.736578109674 Predicted gradient component = 0.0000046566 New energy: -7.8127827673 LBFGS step = 0.000144591 Function value and RMS = -7.8127827673 0.0021730390 after 11 LBFGS steps Eigenvalue % change = 0.000008229 Proposed step size: 0.000071421 D,D2,D3,E+,E-,E = -7.84639 -7.81278 -7.88000 -10088.736582023092 -10088.736582042649 -10088.736578109674 Predicted gradient component = 0.0000097789 New energy: -7.8127845109 LBFGS step = 0.000071421 Function value and RMS = -7.8127845109 0.0003757049 after 12 LBFGS steps Eigenvalue % change = 0.000022317 Proposed step size: 0.000009003 D,D2,D3,E+,E-,E = -7.87526 -7.81278 -7.93774 -10088.736582015641 -10088.736582078971 -10088.736578109674 Predicted gradient component = 0.0000316650 New energy: -7.8127846614 LBFGS step = 0.000009003 Function value and RMS = -7.8127846614 0.0002932888 after 13 LBFGS steps Eigenvalue % change = 0.000001927 Diagonal inverse Hessian elements = 0.0003373641 Reason for termination: Convergence achieved Smallest eigenvalue converged in 13 steps value is -7.812785 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000002 -7.812785 0.000000 0.500000 0.000142 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7365781041 0.0017427782 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0021489002 New energy: -10088.7365871686 LBFGS step = 0.002148900 Function value and RMS = -10088.7365871686 0.0024945893 after 1 LBFGS steps Proposed step size: 0.0018790776 New energy: -10088.7365999687 LBFGS step = 0.001879078 Function value and RMS = -10088.7365999687 0.0021356202 after 2 LBFGS steps Proposed step size: 0.0043757732 New energy: -10088.7366161784 LBFGS step = 0.004375773 Function value and RMS = -10088.7366161784 0.0046796679 after 3 LBFGS steps Proposed step size: 0.0012297831 New energy: -10088.7366349399 LBFGS step = 0.001229783 Function value and RMS = -10088.7366349399 0.0016902738 after 4 LBFGS steps Proposed step size: 0.0004812342 New energy: -10088.7366423542 LBFGS step = 0.000481234 Function value and RMS = -10088.7366423542 0.0014718048 after 5 LBFGS steps Proposed step size: 0.0020004628 New energy: -10088.7366621699 LBFGS step = 0.002000463 Function value and RMS = -10088.7366621699 0.0029708749 after 6 LBFGS steps Proposed step size: 0.0043918224 New energy: -10088.7366704252 LBFGS step = 0.004391822 Function value and RMS = -10088.7366704252 0.0036099665 after 7 LBFGS steps Proposed step size: 0.0003859335 New energy: -10088.7366831610 LBFGS step = 0.000385934 Function value and RMS = -10088.7366831610 0.0014603398 after 8 LBFGS steps Proposed step size: 0.0013887269 New energy: -10088.7366910595 LBFGS step = 0.001388727 Function value and RMS = -10088.7366910595 0.0012857081 after 9 LBFGS steps Proposed step size: 0.0022827489 New energy: -10088.7367019216 LBFGS step = 0.002282749 Function value and RMS = -10088.7367019216 0.0017574965 after 10 LBFGS steps Proposed step size: 0.0032809054 New energy: -10088.7367093740 LBFGS step = 0.003280905 Function value and RMS = -10088.7367093740 0.0043630152 after 11 LBFGS steps Proposed step size: 0.0013258028 New energy: -10088.7367253704 LBFGS step = 0.001325803 Function value and RMS = -10088.7367253704 0.0018071802 after 12 LBFGS steps Proposed step size: 0.0007068137 New energy: -10088.7367352964 LBFGS step = 0.000706814 Function value and RMS = -10088.7367352964 0.0013797593 after 13 LBFGS steps Proposed step size: 0.0012833107 New energy: -10088.7367456034 LBFGS step = 0.001283311 Function value and RMS = -10088.7367456034 0.0017146486 after 14 LBFGS steps Proposed step size: 0.0028729238 New energy: -10088.7367584286 LBFGS step = 0.002872924 Function value and RMS = -10088.7367584286 0.0028482256 after 15 LBFGS steps Proposed step size: 0.0031369393 New energy: -10088.7367716599 LBFGS step = 0.003136939 Function value and RMS = -10088.7367716599 0.0017469597 after 16 LBFGS steps Proposed step size: 0.0008125238 New energy: -10088.7367798937 LBFGS step = 0.000812524 Function value and RMS = -10088.7367798937 0.0012696188 after 17 LBFGS steps Proposed step size: 0.0017283985 New energy: -10088.7367921174 LBFGS step = 0.001728398 Function value and RMS = -10088.7367921174 0.0018951562 after 18 LBFGS steps Proposed step size: 0.0019791140 New energy: -10088.7367993416 LBFGS step = 0.001979114 Function value and RMS = -10088.7367993416 0.0031181131 after 19 LBFGS steps Proposed step size: 0.0008879218 New energy: -10088.7368091764 LBFGS step = 0.000887922 Function value and RMS = -10088.7368091764 0.0019017373 after 20 LBFGS steps Proposed step size: 0.0023836621 New energy: -10088.7368236324 LBFGS step = 0.002383662 Function value and RMS = -10088.7368236324 0.0015143161 after 21 LBFGS steps Proposed step size: 0.0014412390 New energy: -10088.7368312189 LBFGS step = 0.001441239 Function value and RMS = -10088.7368312189 0.0017261015 after 22 LBFGS steps Proposed step size: 0.0054072697 New energy: -10088.7368404148 LBFGS step = 0.005407270 Function value and RMS = -10088.7368404148 0.0045448850 after 23 LBFGS steps Proposed step size: 0.0006223441 New energy: -10088.7368582655 LBFGS step = 0.000622344 Function value and RMS = -10088.7368582655 0.0015713243 after 24 LBFGS steps Proposed step size: 0.0001410272 New energy: -10088.7368648639 LBFGS step = 0.000141027 Function value and RMS = -10088.7368648639 0.0014049385 after 25 LBFGS steps Proposed step size: 0.0012962013 New energy: -10088.7368761068 LBFGS step = 0.001296201 Function value and RMS = -10088.7368761068 0.0017461314 after 26 LBFGS steps Proposed step size: 0.0031522584 New energy: -10088.7368809748 LBFGS step = 0.003152258 Function value and RMS = -10088.7368809748 0.0044668292 after 27 LBFGS steps Proposed step size: 0.0009257311 New energy: -10088.7368949531 LBFGS step = 0.000925731 Function value and RMS = -10088.7368949531 0.0017558453 after 28 LBFGS steps Proposed step size: 0.0013751933 New energy: -10088.7369022574 LBFGS step = 0.001375193 Function value and RMS = -10088.7369022574 0.0012600968 after 29 LBFGS steps Proposed step size: 0.0018912718 New energy: -10088.7369098812 LBFGS step = 0.001891272 Function value and RMS = -10088.7369098812 0.0015912275 after 30 LBFGS steps Proposed step size: 0.0024401486 New energy: -10088.7369221654 LBFGS step = 0.002440149 Function value and RMS = -10088.7369221654 0.0017615501 after 31 LBFGS steps Proposed step size: 0.0054335712 New energy: -10088.7369072810 LBFGS step = 0.005433571 Function value and RMS = -10088.7369072810 0.0075449036 after 32 LBFGS steps Proposed step size: 0.0014624690 New energy: -10088.7369408775 LBFGS step = 0.001462469 Function value and RMS = -10088.7369408775 0.0015205167 after 33 LBFGS steps Proposed step size: 0.0002701800 New energy: -10088.7369452864 LBFGS step = 0.000270180 Function value and RMS = -10088.7369452864 0.0011406878 after 34 LBFGS steps Proposed step size: 0.0008438067 New energy: -10088.7369562835 LBFGS step = 0.000843807 Function value and RMS = -10088.7369562835 0.0015313905 after 35 LBFGS steps Proposed step size: 0.0021248528 New energy: -10088.7369677573 LBFGS step = 0.002124853 Function value and RMS = -10088.7369677573 0.0018089718 after 36 LBFGS steps Proposed step size: 0.0061817351 New energy: -10088.7369527491 LBFGS step = 0.006181735 Function value and RMS = -10088.7369527491 0.0069860515 after 37 LBFGS steps Proposed step size: 0.0012880846 New energy: -10088.7369843544 LBFGS step = 0.001288085 Function value and RMS = -10088.7369843544 0.0012577425 after 38 LBFGS steps Proposed step size: 0.0003259606 New energy: -10088.7369874669 LBFGS step = 0.000325961 Function value and RMS = -10088.7369874669 0.0010198312 after 39 LBFGS steps Proposed step size: 0.0016292644 New energy: -10088.7369958842 LBFGS step = 0.001629264 Function value and RMS = -10088.7369958842 0.0013973508 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0012817499 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0013974 Beginning of optimization cycle 18. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81752 -7.80491 -7.83014 -10088.736999836750 -10088.736999749206 -10088.736995884217 Predicted gradient component = -0.0000437722 Function value and RMS = -7.8049056372 0.0241443993 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.6390854788 ,factor on device: 0.6390854788 ,G norm: 1.5647359129 Proposed step size: 0.1564735913 D,D2,D3,E+,E-,E = 14.39732 14.33111 14.46352 -10088.736988819204 -10088.736988551915 -10088.736995884217 Predicted gradient component = -0.0001336448 New energy: 14.3311110441 Function increased from -7.8049056372 to 14.3311110441 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.59028 -7.59544 -7.58512 -10088.736999717541 -10088.736999641173 -10088.736995884217 Predicted gradient component = -0.0000381842 New energy: -7.5954356253 Function increased from -7.8049056372 to -7.5954356253 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.83335 -7.80422 -7.86249 -10088.736999826506 -10088.736999775283 -10088.736995884217 Predicted gradient component = -0.0000256114 New energy: -7.8042190199 LBFGS step = 0.001000000 Function value and RMS = -7.8042190199 0.0464283073 after 1 LBFGS steps Eigenvalue % change = 0.008798028 Proposed step size: 0.000647283 D,D2,D3,E+,E-,E = -7.82497 -7.80519 -7.84476 -10088.736999842338 -10088.736999751069 -10088.736995884217 Predicted gradient component = -0.0000456348 New energy: -7.8051858916 LBFGS step = 0.000647283 Function value and RMS = -7.8051858916 0.0020661926 after 2 LBFGS steps Eigenvalue % change = 0.012387555 Proposed step size: 0.000029112 D,D2,D3,E+,E-,E = -7.84919 -7.80519 -7.89318 -10088.736999857239 -10088.736999760382 -10088.736995884217 Predicted gradient component = -0.0000484288 New energy: -7.8051892968 LBFGS step = 0.000029112 Function value and RMS = -7.8051892968 0.0016070616 after 3 LBFGS steps Eigenvalue % change = 0.000043627 Proposed step size: 0.000144982 D,D2,D3,E+,E-,E = -7.80355 -7.80520 -7.80191 -10088.736999809742 -10088.736999762245 -10088.736995884217 Predicted gradient component = -0.0000237487 New energy: -7.8051959579 LBFGS step = 0.000144982 Function value and RMS = -7.8051959579 0.0019621228 after 4 LBFGS steps Eigenvalue % change = 0.000085343 Proposed step size: 0.000084297 D,D2,D3,E+,E-,E = -7.86595 -7.80519 -7.92671 -10088.736999875866 -10088.736999758519 -10088.736995884217 Predicted gradient component = -0.0000586733 New energy: -7.8051939711 LBFGS step = 0.000084297 Function value and RMS = -7.8051939711 0.0037492467 after 5 LBFGS steps Eigenvalue % change = 0.000025455 Proposed step size: 0.000050988 D,D2,D3,E+,E-,E = -7.77841 -7.80520 -7.75161 -10088.736999816261 -10088.736999730580 -10088.736995884217 Predicted gradient component = -0.0000428408 New energy: -7.8051980217 LBFGS step = 0.000050988 Function value and RMS = -7.8051980217 0.0007877549 after 6 LBFGS steps Eigenvalue % change = 0.000051896 Proposed step size: 0.000011099 D,D2,D3,E+,E-,E = -7.79424 -7.80520 -7.78328 -10088.736999841407 -10088.736999721266 -10088.736995884217 Predicted gradient component = -0.0000600703 New energy: -7.8051985244 LBFGS step = 0.000011099 Function value and RMS = -7.8051985244 0.0006337623 after 7 LBFGS steps Eigenvalue % change = 0.000006440 Proposed step size: 0.000089940 D,D2,D3,E+,E-,E = -7.84639 -7.80520 -7.88758 -10088.736999834888 -10088.736999779940 -10088.736995884217 Predicted gradient component = -0.0000274740 New energy: -7.8052005500 LBFGS step = 0.000089940 Function value and RMS = -7.8052005500 0.0008670080 after 8 LBFGS steps Eigenvalue % change = 0.000025951 Proposed step size: 0.000071763 D,D2,D3,E+,E-,E = -7.82218 -7.80520 -7.83915 -10088.736999835819 -10088.736999754794 -10088.736995884217 Predicted gradient component = -0.0000405125 New energy: -7.8052019522 LBFGS step = 0.000071763 Function value and RMS = -7.8052019522 0.0008904944 after 9 LBFGS steps Eigenvalue % change = 0.000017965 Proposed step size: 0.000197456 D,D2,D3,E+,E-,E = -7.82683 -7.80520 -7.84847 -10088.736999818124 -10088.736999777146 -10088.736995884217 Predicted gradient component = -0.0000204891 New energy: -7.8052024203 LBFGS step = 0.000197456 Function value and RMS = -7.8052024203 0.0018113391 after 10 LBFGS steps Eigenvalue % change = 0.000005998 Proposed step size: 0.000032886 D,D2,D3,E+,E-,E = -7.80541 -7.80520 -7.80562 -10088.736999812536 -10088.736999761313 -10088.736995884217 Predicted gradient component = -0.0000256114 New energy: -7.8052041028 LBFGS step = 0.000032886 Function value and RMS = -7.8052041028 0.0008191320 after 11 LBFGS steps Eigenvalue % change = 0.000021556 Proposed step size: 0.000028702 D,D2,D3,E+,E-,E = -7.83522 -7.80520 -7.86523 -10088.736999826506 -10088.736999777146 -10088.736995884217 Predicted gradient component = -0.0000246800 New energy: -7.8052043853 LBFGS step = 0.000028702 Function value and RMS = -7.8052043853 0.0002891651 after 12 LBFGS steps Eigenvalue % change = 0.000003620 Diagonal inverse Hessian elements = 0.0001901514 Reason for termination: Convergence achieved Smallest eigenvalue converged in 12 steps value is -7.805204 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000003 -7.805204 -0.000000 0.500000 0.000141 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7369958758 0.0013973508 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0017051760 New energy: -10088.7370037166 LBFGS step = 0.001705176 Function value and RMS = -10088.7370037166 0.0021924978 after 1 LBFGS steps Proposed step size: 0.0025280500 New energy: -10088.7370131966 LBFGS step = 0.002528050 Function value and RMS = -10088.7370131966 0.0015767298 after 2 LBFGS steps Proposed step size: 0.0009608167 New energy: -10088.7370209927 LBFGS step = 0.000960817 Function value and RMS = -10088.7370209927 0.0012331669 after 3 LBFGS steps Proposed step size: 0.0016245440 New energy: -10088.7370308945 LBFGS step = 0.001624544 Function value and RMS = -10088.7370308945 0.0021893903 after 4 LBFGS steps Proposed step size: 0.0012578034 New energy: -10088.7370388908 LBFGS step = 0.001257803 Function value and RMS = -10088.7370388908 0.0021198067 after 5 LBFGS steps Proposed step size: 0.0014845975 New energy: -10088.7370480765 LBFGS step = 0.001484598 Function value and RMS = -10088.7370480765 0.0018403455 after 6 LBFGS steps Proposed step size: 0.0040591754 New energy: -10088.7370633557 LBFGS step = 0.004059175 Function value and RMS = -10088.7370633557 0.0025634147 after 7 LBFGS steps Proposed step size: 0.0031308264 New energy: -10088.7370690033 LBFGS step = 0.003130826 Function value and RMS = -10088.7370690033 0.0029571083 after 8 LBFGS steps Proposed step size: 0.0006773279 New energy: -10088.7370763114 LBFGS step = 0.000677328 Function value and RMS = -10088.7370763114 0.0014357127 after 9 LBFGS steps Proposed step size: 0.0001804816 New energy: -10088.7370827133 LBFGS step = 0.000180482 Function value and RMS = -10088.7370827133 0.0011845976 after 10 LBFGS steps Proposed step size: 0.0010908831 New energy: -10088.7370904945 LBFGS step = 0.001090883 Function value and RMS = -10088.7370904945 0.0016528232 after 11 LBFGS steps Proposed step size: 0.0024194474 New energy: -10088.7371031586 LBFGS step = 0.002419447 Function value and RMS = -10088.7371031586 0.0019942891 after 12 LBFGS steps Proposed step size: 0.0069520732 New energy: -10088.7370928824 LBFGS step = 0.006952073 Function value and RMS = -10088.7370928824 0.0068346420 after 13 LBFGS steps Proposed step size: 0.0012078718 New energy: -10088.7371237120 LBFGS step = 0.001207872 Function value and RMS = -10088.7371237120 0.0015193247 after 14 LBFGS steps Proposed step size: 0.0003256590 New energy: -10088.7371287178 LBFGS step = 0.000325659 Function value and RMS = -10088.7371287178 0.0011542766 after 15 LBFGS steps Proposed step size: 0.0017975554 New energy: -10088.7371380599 LBFGS step = 0.001797555 Function value and RMS = -10088.7371380599 0.0015530928 after 16 LBFGS steps Proposed step size: 0.0022835309 New energy: -10088.7371486789 LBFGS step = 0.002283531 Function value and RMS = -10088.7371486789 0.0020940436 after 17 LBFGS steps Proposed step size: 0.0058104681 New energy: -10088.7371587474 LBFGS step = 0.005810468 Function value and RMS = -10088.7371587474 0.0031999754 after 18 LBFGS steps Proposed step size: 0.0002296998 New energy: -10088.7371715987 LBFGS step = 0.000229700 Function value and RMS = -10088.7371715987 0.0013846296 after 19 LBFGS steps Proposed step size: 0.0002421221 New energy: -10088.7371785743 LBFGS step = 0.000242122 Function value and RMS = -10088.7371785743 0.0014815235 after 20 LBFGS steps Proposed step size: 0.0011666320 New energy: -10088.7371868864 LBFGS step = 0.001166632 Function value and RMS = -10088.7371868864 0.0017087917 after 21 LBFGS steps Proposed step size: 0.0032538491 New energy: -10088.7371875541 LBFGS step = 0.003253849 Function value and RMS = -10088.7371875541 0.0047649666 after 22 LBFGS steps Proposed step size: 0.0006316535 New energy: -10088.7372023668 LBFGS step = 0.000631654 Function value and RMS = -10088.7372023668 0.0014013838 after 23 LBFGS steps Proposed step size: 0.0007171411 New energy: -10088.7372064721 LBFGS step = 0.000717141 Function value and RMS = -10088.7372064721 0.0010625303 after 24 LBFGS steps Proposed step size: 0.0016680404 New energy: -10088.7372127781 LBFGS step = 0.001668040 Function value and RMS = -10088.7372127781 0.0014345752 after 25 LBFGS steps Proposed step size: 0.0021025973 New energy: -10088.7372220634 LBFGS step = 0.002102597 Function value and RMS = -10088.7372220634 0.0017163270 after 26 LBFGS steps Proposed step size: 0.0045007560 New energy: -10088.7372214384 LBFGS step = 0.004500756 Function value and RMS = -10088.7372214384 0.0055312364 after 27 LBFGS steps Proposed step size: 0.0001518290 New energy: -10088.7372414190 LBFGS step = 0.000151829 Function value and RMS = -10088.7372414190 0.0015300781 after 28 LBFGS steps Proposed step size: 0.0001829896 New energy: -10088.7372466298 LBFGS step = 0.000182990 Function value and RMS = -10088.7372466298 0.0010935895 after 29 LBFGS steps Proposed step size: 0.0008365245 New energy: -10088.7372549595 LBFGS step = 0.000836524 Function value and RMS = -10088.7372549595 0.0015301225 after 30 LBFGS steps Proposed step size: 0.0019563499 New energy: -10088.7372652432 LBFGS step = 0.001956350 Function value and RMS = -10088.7372652432 0.0017945559 after 31 LBFGS steps Proposed step size: 0.0056447082 New energy: -10088.7372530829 LBFGS step = 0.005644708 Function value and RMS = -10088.7372530829 0.0069870826 after 32 LBFGS steps Proposed step size: 0.0005170064 New energy: -10088.7372836759 LBFGS step = 0.000517006 Function value and RMS = -10088.7372836759 0.0013970922 after 33 LBFGS steps Proposed step size: 0.0004774164 New energy: -10088.7372877337 LBFGS step = 0.000477416 Function value and RMS = -10088.7372877337 0.0010280069 after 34 LBFGS steps Proposed step size: 0.0018270579 New energy: -10088.7372954460 LBFGS step = 0.001827058 Function value and RMS = -10088.7372954460 0.0013806404 after 35 LBFGS steps Proposed step size: 0.0018196293 New energy: -10088.7373034460 LBFGS step = 0.001819629 Function value and RMS = -10088.7373034460 0.0016797988 after 36 LBFGS steps Proposed step size: 0.0047217832 New energy: -10088.7373090992 LBFGS step = 0.004721783 Function value and RMS = -10088.7373090992 0.0032249944 after 37 LBFGS steps Proposed step size: 0.0004679172 New energy: -10088.7373197963 LBFGS step = 0.000467917 Function value and RMS = -10088.7373197963 0.0011596573 after 38 LBFGS steps Proposed step size: 0.0002336927 New energy: -10088.7373244409 LBFGS step = 0.000233693 Function value and RMS = -10088.7373244409 0.0012469845 after 39 LBFGS steps Proposed step size: 0.0008509764 New energy: -10088.7373309033 LBFGS step = 0.000850976 Function value and RMS = -10088.7373309033 0.0015056825 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0018763235 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0015057 Beginning of optimization cycle 19. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.89855 -7.80531 -7.99178 -10088.737334850244 -10088.737334854901 -10088.737330903299 Predicted gradient component = 0.0000023283 Function value and RMS = -7.8053140118 0.0261681862 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.5896600896 ,factor on device: 0.5896600896 ,G norm: 1.6958922906 Proposed step size: 0.1695892291 D,D2,D3,E+,E-,E = 14.38428 14.41753 14.35102 -10088.737323720939 -10088.737323701382 -10088.737330903299 Predicted gradient component = -0.0000097789 New energy: 14.4175333173 Function increased from -7.8053140118 to 14.4175333173 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.58562 -7.59615 -7.57510 -10088.737334690057 -10088.737334702164 -10088.737330903299 Predicted gradient component = 0.0000060536 New energy: -7.5961470643 Function increased from -7.8053140118 to -7.5961470643 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.89668 -7.80475 -7.98862 -10088.737334861420 -10088.737334841862 -10088.737330903299 Predicted gradient component = -0.0000097789 New energy: -7.8047484183 LBFGS step = 0.001000000 Function value and RMS = -7.8047484183 0.0446458923 after 1 LBFGS steps Eigenvalue % change = 0.007246787 Proposed step size: 0.000620247 D,D2,D3,E+,E-,E = -7.86316 -7.80564 -7.92067 -10088.737334831618 -10088.737334838137 -10088.737330903299 Predicted gradient component = 0.0000032596 New energy: -7.8056406216 LBFGS step = 0.000620247 Function value and RMS = -7.8056406216 0.0020825642 after 2 LBFGS steps Eigenvalue % change = 0.011430238 Proposed step size: 0.000029266 D,D2,D3,E+,E-,E = -7.88271 -7.80564 -7.95978 -10088.737334843725 -10088.737334845588 -10088.737330903299 Predicted gradient component = 0.0000009313 New energy: -7.8056440672 LBFGS step = 0.000029266 Function value and RMS = -7.8056440672 0.0016123247 after 3 LBFGS steps Eigenvalue % change = 0.000044143 Proposed step size: 0.000141688 D,D2,D3,E+,E-,E = -7.85664 -7.80565 -7.90762 -10088.737334830686 -10088.737334832549 -10088.737330903299 Predicted gradient component = 0.0000009313 New energy: -7.8056502037 LBFGS step = 0.000141688 Function value and RMS = -7.8056502037 0.0019273926 after 4 LBFGS steps Eigenvalue % change = 0.000078616 Proposed step size: 0.000072929 D,D2,D3,E+,E-,E = -7.86968 -7.80565 -7.93370 -10088.737334836274 -10088.737334840000 -10088.737330903299 Predicted gradient component = 0.0000018626 New energy: -7.8056481263 LBFGS step = 0.000072929 Function value and RMS = -7.8056481263 0.0035810417 after 5 LBFGS steps Eigenvalue % change = 0.000026614 Proposed step size: 0.000049024 D,D2,D3,E+,E-,E = -7.82590 -7.80565 -7.84616 -10088.737334828824 -10088.737334803678 -10088.737330903299 Predicted gradient component = -0.0000125729 New energy: -7.8056519346 LBFGS step = 0.000049024 Function value and RMS = -7.8056519346 0.0006623961 after 6 LBFGS steps Eigenvalue % change = 0.000048788 Proposed step size: 0.000008690 D,D2,D3,E+,E-,E = -7.90413 -7.80565 -8.00262 -10088.737334847450 -10088.737334863283 -10088.737330903299 Predicted gradient component = 0.0000079162 New energy: -7.8056522759 LBFGS step = 0.000008690 Function value and RMS = -7.8056522759 0.0005540546 after 7 LBFGS steps Eigenvalue % change = 0.000004372 Proposed step size: 0.000089296 D,D2,D3,E+,E-,E = -7.87620 -7.80565 -7.94674 -10088.737334821373 -10088.737334861420 -10088.737330903299 Predicted gradient component = 0.0000200234 New energy: -7.8056540397 LBFGS step = 0.000089296 Function value and RMS = -7.8056540397 0.0008013733 after 8 LBFGS steps Eigenvalue % change = 0.000022597 Proposed step size: 0.000070653 D,D2,D3,E+,E-,E = -7.83242 -7.80566 -7.85919 -10088.737334799953 -10088.737334839068 -10088.737330903299 Predicted gradient component = 0.0000195578 New energy: -7.8056552229 LBFGS step = 0.000070653 Function value and RMS = -7.8056552229 0.0008332861 after 9 LBFGS steps Eigenvalue % change = 0.000015158 Proposed step size: 0.000177426 D,D2,D3,E+,E-,E = -7.86968 -7.80566 -7.93370 -10088.737334818579 -10088.737334857695 -10088.737330903299 Predicted gradient component = 0.0000195578 New energy: -7.8056554177 LBFGS step = 0.000177426 Function value and RMS = -7.8056554177 0.0019126772 after 10 LBFGS steps Eigenvalue % change = 0.000002496 Proposed step size: 0.000026033 D,D2,D3,E+,E-,E = -7.88271 -7.80566 -7.95977 -10088.737334822305 -10088.737334867008 -10088.737330903299 Predicted gradient component = 0.0000223517 New energy: -7.8056568108 LBFGS step = 0.000026033 Function value and RMS = -7.8056568108 0.0006852743 after 11 LBFGS steps Eigenvalue % change = 0.000017847 Proposed step size: 0.000028568 D,D2,D3,E+,E-,E = -7.89016 -7.80566 -7.97467 -10088.737334838137 -10088.737334858626 -10088.737330903299 Predicted gradient component = 0.0000102445 New energy: -7.8056570405 LBFGS step = 0.000028568 Function value and RMS = -7.8056570405 0.0002658683 after 12 LBFGS steps Eigenvalue % change = 0.000002943 Diagonal inverse Hessian elements = 0.0002598165 Reason for termination: Convergence achieved Smallest eigenvalue converged in 12 steps value is -7.805657 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000002 -7.805657 0.000000 0.500000 0.000147 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7373308763 0.0015056825 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0026714447 New energy: -10088.7373344656 LBFGS step = 0.002671445 Function value and RMS = -10088.7373344656 0.0037433833 after 1 LBFGS steps Proposed step size: 0.0011577704 New energy: -10088.7373444904 LBFGS step = 0.001157770 Function value and RMS = -10088.7373444904 0.0013817983 after 2 LBFGS steps Proposed step size: 0.0012167551 New energy: -10088.7373492355 LBFGS step = 0.001216755 Function value and RMS = -10088.7373492355 0.0010390908 after 3 LBFGS steps Proposed step size: 0.0018944559 New energy: -10088.7373551177 LBFGS step = 0.001894456 Function value and RMS = -10088.7373551177 0.0014470907 after 4 LBFGS steps Proposed step size: 0.0021964616 New energy: -10088.7373638144 LBFGS step = 0.002196462 Function value and RMS = -10088.7373638144 0.0016619789 after 5 LBFGS steps Proposed step size: 0.0045838547 New energy: -10088.7373524252 LBFGS step = 0.004583855 Function value and RMS = -10088.7373524252 0.0066299815 after 6 LBFGS steps Proposed step size: 0.0010816938 New energy: -10088.7373786196 LBFGS step = 0.001081694 Function value and RMS = -10088.7373786196 0.0013084085 after 7 LBFGS steps Proposed step size: 0.0003737310 New energy: -10088.7373819286 LBFGS step = 0.000373731 Function value and RMS = -10088.7373819286 0.0009379595 after 8 LBFGS steps Proposed step size: 0.0004015567 New energy: -10088.7373887589 LBFGS step = 0.000401557 Function value and RMS = -10088.7373887589 0.0013139158 after 9 LBFGS steps Proposed step size: 0.0012155417 New energy: -10088.7373960707 LBFGS step = 0.001215542 Function value and RMS = -10088.7373960707 0.0015366261 after 10 LBFGS steps Proposed step size: 0.0046022498 New energy: -10088.7373901037 LBFGS step = 0.004602250 Function value and RMS = -10088.7373901037 0.0056296287 after 11 LBFGS steps Proposed step size: 0.0003407215 New energy: -10088.7374108182 LBFGS step = 0.000340721 Function value and RMS = -10088.7374108182 0.0012028348 after 12 LBFGS steps Proposed step size: 0.0004720118 New energy: -10088.7374139763 LBFGS step = 0.000472012 Function value and RMS = -10088.7374139763 0.0009522903 after 13 LBFGS steps Proposed step size: 0.0015164941 New energy: -10088.7374201603 LBFGS step = 0.001516494 Function value and RMS = -10088.7374201603 0.0012803479 after 14 LBFGS steps Proposed step size: 0.0016386165 New energy: -10088.7374276789 LBFGS step = 0.001638617 Function value and RMS = -10088.7374276789 0.0016450722 after 15 LBFGS steps Proposed step size: 0.0037213121 New energy: -10088.7374314377 LBFGS step = 0.003721312 Function value and RMS = -10088.7374314377 0.0033856589 after 16 LBFGS steps Proposed step size: 0.0005557137 New energy: -10088.7374419253 LBFGS step = 0.000555714 Function value and RMS = -10088.7374419253 0.0011288139 after 17 LBFGS steps Proposed step size: 0.0003215400 New energy: -10088.7374458015 LBFGS step = 0.000321540 Function value and RMS = -10088.7374458015 0.0011042691 after 18 LBFGS steps Proposed step size: 0.0005768338 New energy: -10088.7374515841 LBFGS step = 0.000576834 Function value and RMS = -10088.7374515841 0.0014416209 after 19 LBFGS steps Proposed step size: 0.0019677475 New energy: -10088.7374594687 LBFGS step = 0.001967747 Function value and RMS = -10088.7374594687 0.0026736218 after 20 LBFGS steps Proposed step size: 0.0024372454 New energy: -10088.7374690790 LBFGS step = 0.002437245 Function value and RMS = -10088.7374690790 0.0015356388 after 21 LBFGS steps Proposed step size: 0.0019510492 New energy: -10088.7374765985 LBFGS step = 0.001951049 Function value and RMS = -10088.7374765985 0.0011882946 after 22 LBFGS steps Proposed step size: 0.0025847322 New energy: -10088.7374851843 LBFGS step = 0.002584732 Function value and RMS = -10088.7374851843 0.0019009685 after 23 LBFGS steps Proposed step size: 0.0020561907 New energy: -10088.7374910722 LBFGS step = 0.002056191 Function value and RMS = -10088.7374910722 0.0021382082 after 24 LBFGS steps Proposed step size: 0.0002340957 New energy: -10088.7374968603 LBFGS step = 0.000234096 Function value and RMS = -10088.7374968603 0.0013823093 after 25 LBFGS steps Proposed step size: 0.0006924708 New energy: -10088.7375061391 LBFGS step = 0.000692471 Function value and RMS = -10088.7375061391 0.0012791040 after 26 LBFGS steps Proposed step size: 0.0011002314 New energy: -10088.7375109158 LBFGS step = 0.001100231 Function value and RMS = -10088.7375109158 0.0017231175 after 27 LBFGS steps Proposed step size: 0.0024000898 New energy: -10088.7375204442 LBFGS step = 0.002400090 Function value and RMS = -10088.7375204442 0.0016455569 after 28 LBFGS steps Proposed step size: 0.0030248437 New energy: -10088.7375284042 LBFGS step = 0.003024844 Function value and RMS = -10088.7375284042 0.0036456592 after 29 LBFGS steps Proposed step size: 0.0022347925 New energy: -10088.7375405375 LBFGS step = 0.002234792 Function value and RMS = -10088.7375405375 0.0013811951 after 30 LBFGS steps Proposed step size: 0.0005209444 New energy: -10088.7375459438 LBFGS step = 0.000520944 Function value and RMS = -10088.7375459438 0.0010878284 after 31 LBFGS steps Proposed step size: 0.0007748466 New energy: -10088.7375517879 LBFGS step = 0.000774847 Function value and RMS = -10088.7375517879 0.0013508705 after 32 LBFGS steps Proposed step size: 0.0021667729 New energy: -10088.7375567742 LBFGS step = 0.002166773 Function value and RMS = -10088.7375567742 0.0034178842 after 33 LBFGS steps Proposed step size: 0.0007022608 New energy: -10088.7375666676 LBFGS step = 0.000702261 Function value and RMS = -10088.7375666676 0.0015049736 after 34 LBFGS steps Proposed step size: 0.0010560188 New energy: -10088.7375736358 LBFGS step = 0.001056019 Function value and RMS = -10088.7375736358 0.0012033473 after 35 LBFGS steps Proposed step size: 0.0013569802 New energy: -10088.7375799408 LBFGS step = 0.001356980 Function value and RMS = -10088.7375799408 0.0014201005 after 36 LBFGS steps Proposed step size: 0.0024697531 New energy: -10088.7375922743 LBFGS step = 0.002469753 Function value and RMS = -10088.7375922743 0.0017194482 after 37 LBFGS steps Proposed step size: 0.0055924540 New energy: -10088.7375729932 LBFGS step = 0.005592454 Function value and RMS = -10088.7375729932 0.0073873052 after 38 LBFGS steps Proposed step size: 0.0016992971 New energy: -10088.7376080891 LBFGS step = 0.001699297 Function value and RMS = -10088.7376080891 0.0012588803 after 39 LBFGS steps Proposed step size: 0.0001004941 New energy: -10088.7376113022 LBFGS step = 0.000100494 Function value and RMS = -10088.7376113022 0.0010420018 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007680893 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0010420 Beginning of optimization cycle 20. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.89389 -7.80033 -7.98745 -10088.737615221180 -10088.737615277059 -10088.737611302175 Predicted gradient component = 0.0000279397 Function value and RMS = -7.8003285053 0.0332423285 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.4641773214 ,factor on device: 0.4641773214 ,G norm: 2.1543491114 Proposed step size: 0.2154349111 D,D2,D3,E+,E-,E = 14.24458 14.30446 14.18470 -10088.737604269758 -10088.737604090013 -10088.737611302175 Predicted gradient component = -0.0000898726 New energy: 14.3044560116 Function increased from -7.8003285053 to 14.3044560116 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.68434 -7.59648 -7.77221 -10088.737615154125 -10088.737615134567 -10088.737611302175 Predicted gradient component = -0.0000097789 New energy: -7.5964797833 Function increased from -7.8003285053 to -7.5964797833 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.93301 -7.80023 -8.06578 -10088.737615264021 -10088.737615273334 -10088.737611302175 Predicted gradient component = 0.0000046566 New energy: -7.8002287172 LBFGS step = 0.001000000 Function value and RMS = -7.8002287172 0.0376357923 after 1 LBFGS steps Eigenvalue % change = 0.001279298 Proposed step size: 0.000517005 D,D2,D3,E+,E-,E = -7.90600 -7.80086 -8.01114 -10088.737615244463 -10088.737615265884 -10088.737611302175 Predicted gradient component = 0.0000107102 New energy: -7.8008585895 LBFGS step = 0.000517005 Function value and RMS = -7.8008585895 0.0027977621 after 2 LBFGS steps Eigenvalue % change = 0.008074397 Proposed step size: 0.000039554 D,D2,D3,E+,E-,E = -7.87806 -7.80086 -7.95525 -10088.737615244463 -10088.737615237944 -10088.737611302175 Predicted gradient component = -0.0000032596 New energy: -7.8008648416 LBFGS step = 0.000039554 Function value and RMS = -7.8008648416 0.0021655701 after 3 LBFGS steps Eigenvalue % change = 0.000080146 Proposed step size: 0.000185056 D,D2,D3,E+,E-,E = -7.88271 -7.80088 -7.96455 -10088.737615237013 -10088.737615250051 -10088.737611302175 Predicted gradient component = 0.0000065193 New energy: -7.8008770477 LBFGS step = 0.000185056 Function value and RMS = -7.8008770477 0.0020147026 after 4 LBFGS steps Eigenvalue % change = 0.000156471 Proposed step size: 0.000107989 D,D2,D3,E+,E-,E = -7.85291 -7.80087 -7.90495 -10088.737615223043 -10088.737615234219 -10088.737611302175 Predicted gradient component = 0.0000055879 New energy: -7.8008715994 LBFGS step = 0.000107989 Function value and RMS = -7.8008715994 0.0053145446 after 5 LBFGS steps Eigenvalue % change = 0.000069842 Proposed step size: 0.000066868 D,D2,D3,E+,E-,E = -7.86688 -7.80088 -7.93288 -10088.737615234219 -10088.737615237013 -10088.737611302175 Predicted gradient component = 0.0000013970 New energy: -7.8008797180 LBFGS step = 0.000066868 Function value and RMS = -7.8008797180 0.0009813269 after 6 LBFGS steps Eigenvalue % change = 0.000104073 Proposed step size: 0.000013604 D,D2,D3,E+,E-,E = -7.88178 -7.80088 -7.96269 -10088.737615247257 -10088.737615238875 -10088.737611302175 Predicted gradient component = -0.0000041910 New energy: -7.8008804543 LBFGS step = 0.000013604 Function value and RMS = -7.8008804543 0.0008052968 after 7 LBFGS steps Eigenvalue % change = 0.000009439 Proposed step size: 0.000133109 D,D2,D3,E+,E-,E = -7.88644 -7.80088 -7.97199 -10088.737615235150 -10088.737615255639 -10088.737611302175 Predicted gradient component = 0.0000102445 New energy: -7.8008842453 LBFGS step = 0.000133109 Function value and RMS = -7.8008842453 0.0011895939 after 8 LBFGS steps Eigenvalue % change = 0.000048596 Proposed step size: 0.000103992 D,D2,D3,E+,E-,E = -7.88551 -7.80089 -7.97013 -10088.737615237944 -10088.737615251914 -10088.737611302175 Predicted gradient component = 0.0000069849 New energy: -7.8008867445 LBFGS step = 0.000103992 Function value and RMS = -7.8008867445 0.0012205341 after 9 LBFGS steps Eigenvalue % change = 0.000032038 Proposed step size: 0.000276738 D,D2,D3,E+,E-,E = -7.90134 -7.80089 -8.00180 -10088.737615264021 -10088.737615241669 -10088.737611302175 Predicted gradient component = -0.0000111759 New energy: -7.8008851617 LBFGS step = 0.000276738 Function value and RMS = -7.8008851617 0.0037477938 after 10 LBFGS steps Eigenvalue % change = 0.000020290 Proposed step size: 0.000059468 D,D2,D3,E+,E-,E = -7.86129 -7.80089 -7.92170 -10088.737615251914 -10088.737615213729 -10088.737611302175 Predicted gradient component = -0.0000190921 New energy: -7.8008900924 LBFGS step = 0.000059468 Function value and RMS = -7.8008900924 0.0006615308 after 11 LBFGS steps Eigenvalue % change = 0.000063207 Proposed step size: 0.000027605 D,D2,D3,E+,E-,E = -7.90134 -7.80089 -8.00179 -10088.737615276128 -10088.737615229562 -10088.737611302175 Predicted gradient component = -0.0000232831 New energy: -7.8008904254 LBFGS step = 0.000027605 Function value and RMS = -7.8008904254 0.0004080560 after 12 LBFGS steps Eigenvalue % change = 0.000004268 Proposed step size: 0.000028660 D,D2,D3,E+,E-,E = -7.87899 -7.80089 -7.95709 -10088.737615281716 -10088.737615201622 -10088.737611302175 Predicted gradient component = -0.0000400469 New energy: -7.8008908514 LBFGS step = 0.000028660 Function value and RMS = -7.8008908514 0.0003693753 after 13 LBFGS steps Eigenvalue % change = 0.000005462 Proposed step size: 0.000049924 D,D2,D3,E+,E-,E = -7.86502 -7.80089 -7.92915 -10088.737615210935 -10088.737615258433 -10088.737611302175 Predicted gradient component = 0.0000237487 New energy: -7.8008913172 LBFGS step = 0.000049924 Function value and RMS = -7.8008913172 0.0004198480 after 14 LBFGS steps Eigenvalue % change = 0.000005971 Proposed step size: 0.000066154 D,D2,D3,E+,E-,E = -7.89482 -7.80089 -7.98875 -10088.737615250051 -10088.737615249120 -10088.737611302175 Predicted gradient component = -0.0000004657 New energy: -7.8008913342 LBFGS step = 0.000066154 Function value and RMS = -7.8008913342 0.0010468650 after 15 LBFGS steps Eigenvalue % change = 0.000000218 Proposed step size: 0.000012759 D,D2,D3,E+,E-,E = -7.91997 -7.80089 -8.03904 -10088.737615264021 -10088.737615260296 -10088.737611302175 Predicted gradient component = -0.0000018626 New energy: -7.8008917402 LBFGS step = 0.000012759 Function value and RMS = -7.8008917402 0.0002736646 after 16 LBFGS steps Eigenvalue % change = 0.000005204 Diagonal inverse Hessian elements = 0.0001745261 Reason for termination: Convergence achieved Smallest eigenvalue converged in 16 steps value is -7.800892 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000005 -7.800892 0.000001 0.500000 0.000153 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7376113264 0.0010420018 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0012032244 New energy: -10088.7376204580 LBFGS step = 0.001203224 Function value and RMS = -10088.7376204580 0.0013726494 after 1 LBFGS steps Proposed step size: 0.0024273620 New energy: -10088.7376304083 LBFGS step = 0.002427362 Function value and RMS = -10088.7376304083 0.0020475990 after 2 LBFGS steps Proposed step size: 0.0047519440 New energy: -10088.7376392400 LBFGS step = 0.004751944 Function value and RMS = -10088.7376392400 0.0026151941 after 3 LBFGS steps Proposed step size: 0.0007127503 New energy: -10088.7376483940 LBFGS step = 0.000712750 Function value and RMS = -10088.7376483940 0.0012344034 after 4 LBFGS steps Proposed step size: 0.0010149546 New energy: -10088.7376546143 LBFGS step = 0.001014955 Function value and RMS = -10088.7376546143 0.0013248367 after 5 LBFGS steps Proposed step size: 0.0014514257 New energy: -10088.7376609175 LBFGS step = 0.001451426 Function value and RMS = -10088.7376609175 0.0015975378 after 6 LBFGS steps Proposed step size: 0.0040159839 New energy: -10088.7376663256 LBFGS step = 0.004015984 Function value and RMS = -10088.7376663256 0.0036363495 after 7 LBFGS steps Proposed step size: 0.0009061507 New energy: -10088.7376771942 LBFGS step = 0.000906151 Function value and RMS = -10088.7376771942 0.0012518003 after 8 LBFGS steps Proposed step size: 0.0004627633 New energy: -10088.7376810424 LBFGS step = 0.000462763 Function value and RMS = -10088.7376810424 0.0010503960 after 9 LBFGS steps Proposed step size: 0.0011515013 New energy: -10088.7376861535 LBFGS step = 0.001151501 Function value and RMS = -10088.7376861535 0.0012953358 after 10 LBFGS steps Proposed step size: 0.0023753889 New energy: -10088.7376930472 LBFGS step = 0.002375389 Function value and RMS = -10088.7376930472 0.0020427639 after 11 LBFGS steps Proposed step size: 0.0026747126 New energy: -10088.7377002686 LBFGS step = 0.002674713 Function value and RMS = -10088.7377002686 0.0014311647 after 12 LBFGS steps Proposed step size: 0.0008992381 New energy: -10088.7377053443 LBFGS step = 0.000899238 Function value and RMS = -10088.7377053443 0.0010257072 after 13 LBFGS steps Proposed step size: 0.0013987134 New energy: -10088.7377108559 LBFGS step = 0.001398713 Function value and RMS = -10088.7377108559 0.0015776616 after 14 LBFGS steps Proposed step size: 0.0008286863 New energy: -10088.7377152937 LBFGS step = 0.000828686 Function value and RMS = -10088.7377152937 0.0014994274 after 15 LBFGS steps Proposed step size: 0.0011920010 New energy: -10088.7377210055 LBFGS step = 0.001192001 Function value and RMS = -10088.7377210055 0.0014339544 after 16 LBFGS steps Proposed step size: 0.0030837559 New energy: -10088.7377295624 LBFGS step = 0.003083756 Function value and RMS = -10088.7377295624 0.0021297472 after 17 LBFGS steps Proposed step size: 0.0022812034 New energy: -10088.7377344612 LBFGS step = 0.002281203 Function value and RMS = -10088.7377344612 0.0019424316 after 18 LBFGS steps Proposed step size: 0.0001802495 New energy: -10088.7377386279 LBFGS step = 0.000180250 Function value and RMS = -10088.7377386279 0.0011849592 after 19 LBFGS steps Proposed step size: 0.0006877012 New energy: -10088.7377453865 LBFGS step = 0.000687701 Function value and RMS = -10088.7377453865 0.0011522770 after 20 LBFGS steps Proposed step size: 0.0014388160 New energy: -10088.7377510499 LBFGS step = 0.001438816 Function value and RMS = -10088.7377510499 0.0014253609 after 21 LBFGS steps Proposed step size: 0.0034198468 New energy: -10088.7377551077 LBFGS step = 0.003419847 Function value and RMS = -10088.7377551077 0.0037018187 after 22 LBFGS steps Proposed step size: 0.0016046371 New energy: -10088.7377657117 LBFGS step = 0.001604637 Function value and RMS = -10088.7377657117 0.0013151023 after 23 LBFGS steps Proposed step size: 0.0008522297 New energy: -10088.7377703628 LBFGS step = 0.000852230 Function value and RMS = -10088.7377703628 0.0010266842 after 24 LBFGS steps Proposed step size: 0.0015147701 New energy: -10088.7377761379 LBFGS step = 0.001514770 Function value and RMS = -10088.7377761379 0.0012945711 after 25 LBFGS steps Proposed step size: 0.0020099850 New energy: -10088.7377827819 LBFGS step = 0.002009985 Function value and RMS = -10088.7377827819 0.0018347635 after 26 LBFGS steps Proposed step size: 0.0025206294 New energy: -10088.7377894251 LBFGS step = 0.002520629 Function value and RMS = -10088.7377894251 0.0013859429 after 27 LBFGS steps Proposed step size: 0.0002766154 New energy: -10088.7377940714 LBFGS step = 0.000276615 Function value and RMS = -10088.7377940714 0.0009650684 after 28 LBFGS steps Proposed step size: 0.0007678964 New energy: -10088.7378005777 LBFGS step = 0.000767896 Function value and RMS = -10088.7378005777 0.0013913478 after 29 LBFGS steps Proposed step size: 0.0014007664 New energy: -10088.7378057903 LBFGS step = 0.001400766 Function value and RMS = -10088.7378057903 0.0020110901 after 30 LBFGS steps Proposed step size: 0.0019391044 New energy: -10088.7378127947 LBFGS step = 0.001939104 Function value and RMS = -10088.7378127947 0.0014334488 after 31 LBFGS steps Proposed step size: 0.0033235104 New energy: -10088.7378203226 LBFGS step = 0.003323510 Function value and RMS = -10088.7378203226 0.0016525831 after 32 LBFGS steps Proposed step size: 0.0018556264 New energy: -10088.7378254319 LBFGS step = 0.001855626 Function value and RMS = -10088.7378254319 0.0015156256 after 33 LBFGS steps Proposed step size: 0.0003154533 New energy: -10088.7378294142 LBFGS step = 0.000315453 Function value and RMS = -10088.7378294142 0.0013042941 after 34 LBFGS steps Proposed step size: 0.0020113703 New energy: -10088.7378371637 LBFGS step = 0.002011370 Function value and RMS = -10088.7378371637 0.0026310245 after 35 LBFGS steps Proposed step size: 0.0013058907 New energy: -10088.7378438516 LBFGS step = 0.001305891 Function value and RMS = -10088.7378438516 0.0016097880 after 36 LBFGS steps Proposed step size: 0.0003483348 New energy: -10088.7378469836 LBFGS step = 0.000348335 Function value and RMS = -10088.7378469836 0.0011569130 after 37 LBFGS steps Proposed step size: 0.0021835574 New energy: -10088.7378550153 LBFGS step = 0.002183557 Function value and RMS = -10088.7378550153 0.0009622479 after 38 LBFGS steps Proposed step size: 0.0024680155 New energy: -10088.7378593497 LBFGS step = 0.002468016 Function value and RMS = -10088.7378593497 0.0022031177 after 39 LBFGS steps Proposed step size: 0.0011481391 New energy: -10088.7378645577 LBFGS step = 0.001148139 Function value and RMS = -10088.7378645577 0.0012815205 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004627816 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0012815 Beginning of optimization cycle 21. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83429 -7.80124 -7.86733 -10088.737868490629 -10088.737868458964 -10088.737864557654 Predicted gradient component = -0.0000158325 Function value and RMS = -7.8012434678 0.0049126960 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3183790920 ,factor on device: 0.3183790920 ,G norm: 0.3183790920 Proposed step size: 0.0318379092 D,D2,D3,E+,E-,E = -7.62288 -7.66946 -7.57629 -10088.737868355587 -10088.737868382595 -10088.737864557654 Predicted gradient component = 0.0000135042 New energy: -7.6694636040 Function increased from -7.8012434678 to -7.6694636040 - reducing step size to 0.0010136525 D,D2,D3,E+,E-,E = -7.83429 -7.80022 -7.86836 -10088.737868481316 -10088.737868468277 -10088.737864557654 Predicted gradient component = -0.0000065193 New energy: -7.8002159304 Function increased from -7.8012434678 to -7.8002159304 - reducing step size to 0.0001013652 D,D2,D3,E+,E-,E = -7.87154 -7.80126 -7.94181 -10088.737868493423 -10088.737868493423 -10088.737864557654 Predicted gradient component = 0.0000000000 New energy: -7.8012622086 LBFGS step = 0.000101365 Function value and RMS = -7.8012622086 0.0025218291 after 1 LBFGS steps Eigenvalue % change = 0.000240229 Proposed step size: 0.000072883 D,D2,D3,E+,E-,E = -7.83149 -7.80127 -7.86171 -10088.737868487835 -10088.737868458964 -10088.737864557654 Predicted gradient component = -0.0000144355 New energy: -7.8012697838 LBFGS step = 0.000072883 Function value and RMS = -7.8012697838 0.0016763416 after 2 LBFGS steps Eigenvalue % change = 0.000097102 Proposed step size: 0.000112533 D,D2,D3,E+,E-,E = -7.81473 -7.80127 -7.82818 -10088.737868454307 -10088.737868475728 -10088.737864557654 Predicted gradient component = 0.0000107102 New energy: -7.8012736762 LBFGS step = 0.000112533 Function value and RMS = -7.8012736762 0.0022714445 after 3 LBFGS steps Eigenvalue % change = 0.000049895 Proposed step size: 0.000046243 D,D2,D3,E+,E-,E = -7.82404 -7.80128 -7.84681 -10088.737868472934 -10088.737868466415 -10088.737864557654 Predicted gradient component = -0.0000032596 New energy: -7.8012757076 LBFGS step = 0.000046243 Function value and RMS = -7.8012757076 0.0012782616 after 4 LBFGS steps Eigenvalue % change = 0.000026038 Proposed step size: 0.000015986 D,D2,D3,E+,E-,E = -7.78586 -7.80128 -7.77044 -10088.737868441269 -10088.737868459895 -10088.737864557654 Predicted gradient component = 0.0000093132 New energy: -7.8012763909 LBFGS step = 0.000015986 Function value and RMS = -7.8012763909 0.0006835260 after 5 LBFGS steps Eigenvalue % change = 0.000008760 Proposed step size: 0.000023729 D,D2,D3,E+,E-,E = -7.81566 -7.80128 -7.83004 -10088.737868453376 -10088.737868477590 -10088.737864557654 Predicted gradient component = 0.0000121072 New energy: -7.8012770549 LBFGS step = 0.000023729 Function value and RMS = -7.8012770549 0.0004806740 after 6 LBFGS steps Eigenvalue % change = 0.000008511 Proposed step size: 0.000037190 D,D2,D3,E+,E-,E = -7.81287 -7.80128 -7.82445 -10088.737868475728 -10088.737868452445 -10088.737864557654 Predicted gradient component = -0.0000116415 New energy: -7.8012776888 LBFGS step = 0.000037190 Function value and RMS = -7.8012776888 0.0005462545 after 7 LBFGS steps Eigenvalue % change = 0.000008126 Proposed step size: 0.000057436 D,D2,D3,E+,E-,E = -7.82125 -7.80128 -7.84122 -10088.737868475728 -10088.737868460827 -10088.737864557654 Predicted gradient component = -0.0000074506 New energy: -7.8012778765 LBFGS step = 0.000057436 Function value and RMS = -7.8012778765 0.0012484142 after 8 LBFGS steps Eigenvalue % change = 0.000002405 Proposed step size: 0.000015230 D,D2,D3,E+,E-,E = -7.84174 -7.80128 -7.88219 -10088.737868478522 -10088.737868478522 -10088.737864557654 Predicted gradient component = 0.0000000000 New energy: -7.8012783724 LBFGS step = 0.000015230 Function value and RMS = -7.8012783724 0.0003309623 after 9 LBFGS steps Eigenvalue % change = 0.000006357 Proposed step size: 0.000007134 D,D2,D3,E+,E-,E = -7.80635 -7.80128 -7.81141 -10088.737868479453 -10088.737868442200 -10088.737864557654 Predicted gradient component = -0.0000186265 New energy: -7.8012784926 LBFGS step = 0.000007134 Function value and RMS = -7.8012784926 0.0002379738 after 10 LBFGS steps Eigenvalue % change = 0.000001540 Diagonal inverse Hessian elements = 0.0003026144 Reason for termination: Convergence achieved Smallest eigenvalue converged in 10 steps value is -7.801278 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000005 -7.801278 -0.000001 0.500000 0.000130 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7378645921 0.0012815205 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0015207707 New energy: -10088.7378702741 LBFGS step = 0.001520771 Function value and RMS = -10088.7378702741 0.0010379446 after 1 LBFGS steps Proposed step size: 0.0012509774 New energy: -10088.7378750015 LBFGS step = 0.001250977 Function value and RMS = -10088.7378750015 0.0013089141 after 2 LBFGS steps Proposed step size: 0.0027614689 New energy: -10088.7378808679 LBFGS step = 0.002761469 Function value and RMS = -10088.7378808679 0.0022648853 after 3 LBFGS steps Proposed step size: 0.0008548598 New energy: -10088.7378873546 LBFGS step = 0.000854860 Function value and RMS = -10088.7378873546 0.0012146753 after 4 LBFGS steps Proposed step size: 0.0005954612 New energy: -10088.7378922012 LBFGS step = 0.000595461 Function value and RMS = -10088.7378922012 0.0011620925 after 5 LBFGS steps Proposed step size: 0.0012620906 New energy: -10088.7378978431 LBFGS step = 0.001262091 Function value and RMS = -10088.7378978431 0.0013769853 after 6 LBFGS steps Proposed step size: 0.0030981329 New energy: -10088.7379021058 LBFGS step = 0.003098133 Function value and RMS = -10088.7379021058 0.0030591597 after 7 LBFGS steps Proposed step size: 0.0008719098 New energy: -10088.7379098525 LBFGS step = 0.000871910 Function value and RMS = -10088.7379098525 0.0013213460 after 8 LBFGS steps Proposed step size: 0.0011151105 New energy: -10088.7379148249 LBFGS step = 0.001115110 Function value and RMS = -10088.7379148249 0.0011162228 after 9 LBFGS steps Proposed step size: 0.0016325958 New energy: -10088.7379203215 LBFGS step = 0.001632596 Function value and RMS = -10088.7379203215 0.0014248056 after 10 LBFGS steps Proposed step size: 0.0026497424 New energy: -10088.7379295705 LBFGS step = 0.002649742 Function value and RMS = -10088.7379295705 0.0016890084 after 11 LBFGS steps Proposed step size: 0.0056745351 New energy: -10088.7379250610 LBFGS step = 0.005674535 Function value and RMS = -10088.7379250610 0.0050027975 after 12 LBFGS steps Proposed step size: 0.0015718234 New energy: -10088.7379423212 LBFGS step = 0.001571823 Function value and RMS = -10088.7379423212 0.0011338353 after 13 LBFGS steps Proposed step size: 0.0002230266 New energy: -10088.7379453136 LBFGS step = 0.000223027 Function value and RMS = -10088.7379453136 0.0009285996 after 14 LBFGS steps Proposed step size: 0.0007877610 New energy: -10088.7379513280 LBFGS step = 0.000787761 Function value and RMS = -10088.7379513280 0.0012809672 after 15 LBFGS steps Proposed step size: 0.0018940519 New energy: -10088.7379577830 LBFGS step = 0.001894052 Function value and RMS = -10088.7379577830 0.0018283404 after 16 LBFGS steps Proposed step size: 0.0035972132 New energy: -10088.7379648909 LBFGS step = 0.003597213 Function value and RMS = -10088.7379648909 0.0016411381 after 17 LBFGS steps Proposed step size: 0.0012120594 New energy: -10088.7379703028 LBFGS step = 0.001212059 Function value and RMS = -10088.7379703028 0.0010461680 after 18 LBFGS steps Proposed step size: 0.0015088497 New energy: -10088.7379761059 LBFGS step = 0.001508850 Function value and RMS = -10088.7379761059 0.0013314653 after 19 LBFGS steps Proposed step size: 0.0011648113 New energy: -10088.7379806787 LBFGS step = 0.001164811 Function value and RMS = -10088.7379806787 0.0015961306 after 20 LBFGS steps Proposed step size: 0.0019103272 New energy: -10088.7379883463 LBFGS step = 0.001910327 Function value and RMS = -10088.7379883463 0.0012264568 after 21 LBFGS steps Proposed step size: 0.0019103160 New energy: -10088.7379933130 LBFGS step = 0.001910316 Function value and RMS = -10088.7379933130 0.0022597010 after 22 LBFGS steps Proposed step size: 0.0007812089 New energy: -10088.7379990872 LBFGS step = 0.000781209 Function value and RMS = -10088.7379990872 0.0011452146 after 23 LBFGS steps Proposed step size: 0.0005031583 New energy: -10088.7380027650 LBFGS step = 0.000503158 Function value and RMS = -10088.7380027650 0.0010639686 after 24 LBFGS steps Proposed step size: 0.0013884765 New energy: -10088.7380082225 LBFGS step = 0.001388476 Function value and RMS = -10088.7380082225 0.0013010389 after 25 LBFGS steps Proposed step size: 0.0028996798 New energy: -10088.7380120223 LBFGS step = 0.002899680 Function value and RMS = -10088.7380120223 0.0025154459 after 26 LBFGS steps Proposed step size: 0.0006558898 New energy: -10088.7380179418 LBFGS step = 0.000655890 Function value and RMS = -10088.7380179418 0.0012059462 after 27 LBFGS steps Proposed step size: 0.0011351757 New energy: -10088.7380228890 LBFGS step = 0.001135176 Function value and RMS = -10088.7380228890 0.0010776338 after 28 LBFGS steps Proposed step size: 0.0013466270 New energy: -10088.7380274050 LBFGS step = 0.001346627 Function value and RMS = -10088.7380274050 0.0012484113 after 29 LBFGS steps Proposed step size: 0.0024513974 New energy: -10088.7380333822 LBFGS step = 0.002451397 Function value and RMS = -10088.7380333822 0.0024431516 after 30 LBFGS steps Proposed step size: 0.0021023902 New energy: -10088.7380402144 LBFGS step = 0.002102390 Function value and RMS = -10088.7380402144 0.0011014370 after 31 LBFGS steps Proposed step size: 0.0004647002 New energy: -10088.7380439974 LBFGS step = 0.000464700 Function value and RMS = -10088.7380439974 0.0008843283 after 32 LBFGS steps Proposed step size: 0.0010269839 New energy: -10088.7380492818 LBFGS step = 0.001026984 Function value and RMS = -10088.7380492818 0.0011717581 after 33 LBFGS steps Proposed step size: 0.0020007942 New energy: -10088.7380509079 LBFGS step = 0.002000794 Function value and RMS = -10088.7380509079 0.0026225759 after 34 LBFGS steps Proposed step size: 0.0002516255 New energy: -10088.7380559668 LBFGS step = 0.000251626 Function value and RMS = -10088.7380559668 0.0011260673 after 35 LBFGS steps Proposed step size: 0.0008201005 New energy: -10088.7380594537 LBFGS step = 0.000820101 Function value and RMS = -10088.7380594537 0.0008346274 after 36 LBFGS steps Proposed step size: 0.0012414685 New energy: -10088.7380626574 LBFGS step = 0.001241469 Function value and RMS = -10088.7380626574 0.0010725876 after 37 LBFGS steps Proposed step size: 0.0017963252 New energy: -10088.7380681690 LBFGS step = 0.001796325 Function value and RMS = -10088.7380681690 0.0011687009 after 38 LBFGS steps Proposed step size: 0.0042589238 New energy: -10088.7380687436 LBFGS step = 0.004258924 Function value and RMS = -10088.7380687436 0.0043845801 after 39 LBFGS steps Proposed step size: 0.0004847114 New energy: -10088.7380806683 LBFGS step = 0.000484711 Function value and RMS = -10088.7380806683 0.0011557845 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003034735 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0011558 Beginning of optimization cycle 22. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84174 -7.79946 -7.88401 -10088.738084581681 -10088.738084596582 -10088.738080668263 Predicted gradient component = 0.0000074506 Function value and RMS = -7.7994636382 0.0019150750 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1241110459 ,factor on device: 0.1241110459 ,G norm: 0.1241110459 Proposed step size: 0.0124111046 D,D2,D3,E+,E-,E = -7.80541 -7.79678 -7.81405 -10088.738084562123 -10088.738084579818 -10088.738080668263 Predicted gradient component = 0.0000088476 New energy: -7.7967825035 Function increased from -7.7994636382 to -7.7967825035 - reducing step size to 0.0001540355 D,D2,D3,E+,E-,E = -7.81752 -7.79945 -7.83559 -10088.738084534183 -10088.738084619865 -10088.738080668263 Predicted gradient component = 0.0000428408 New energy: -7.7994540430 LBFGS step = 0.000154036 Function value and RMS = -7.7994540430 0.0055060060 after 1 LBFGS steps Eigenvalue % change = 0.000123024 Proposed step size: 0.000089632 D,D2,D3,E+,E-,E = -7.89296 -7.79947 -7.98645 -10088.738084615208 -10088.738084614277 -10088.738080668263 Predicted gradient component = -0.0000004657 New energy: -7.7994683172 LBFGS step = 0.000089632 Function value and RMS = -7.7994683172 0.0007846192 after 2 LBFGS steps Eigenvalue % change = 0.000183014 Proposed step size: 0.000013983 D,D2,D3,E+,E-,E = -7.87992 -7.79947 -7.96037 -10088.738084590994 -10088.738084625453 -10088.738080668263 Predicted gradient component = 0.0000172295 New energy: -7.7994688562 LBFGS step = 0.000013983 Function value and RMS = -7.7994688562 0.0005448936 after 3 LBFGS steps Eigenvalue % change = 0.000006911 Proposed step size: 0.000046546 D,D2,D3,E+,E-,E = -7.87247 -7.79947 -7.94547 -10088.738084596582 -10088.738084612414 -10088.738080668263 Predicted gradient component = 0.0000079162 New energy: -7.7994697233 LBFGS step = 0.000046546 Function value and RMS = -7.7994697233 0.0005445592 after 4 LBFGS steps Eigenvalue % change = 0.000011117 Proposed step size: 0.000031699 D,D2,D3,E+,E-,E = -7.88271 -7.79947 -7.96596 -10088.738084598444 -10088.738084620796 -10088.738080668263 Predicted gradient component = 0.0000111759 New energy: -7.7994700687 LBFGS step = 0.000031699 Function value and RMS = -7.7994700687 0.0007458400 after 5 LBFGS steps Eigenvalue % change = 0.000004428 Proposed step size: 0.000018239 D,D2,D3,E+,E-,E = -7.86688 -7.79947 -7.93429 -10088.738084591925 -10088.738084611483 -10088.738080668263 Predicted gradient component = 0.0000097789 New energy: -7.7994704011 LBFGS step = 0.000018239 Function value and RMS = -7.7994704011 0.0004640138 after 6 LBFGS steps Eigenvalue % change = 0.000004262 Proposed step size: 0.000036160 D,D2,D3,E+,E-,E = -7.87061 -7.79947 -7.94174 -10088.738084590062 -10088.738084617071 -10088.738080668263 Predicted gradient component = 0.0000135042 New energy: -7.7994707735 LBFGS step = 0.000036160 Function value and RMS = -7.7994707735 0.0003851164 after 7 LBFGS steps Eigenvalue % change = 0.000004775 Proposed step size: 0.000026365 D,D2,D3,E+,E-,E = -7.88923 -7.79947 -7.97900 -10088.738084610552 -10088.738084615208 -10088.738080668263 Predicted gradient component = 0.0000023283 New energy: -7.7994709967 LBFGS step = 0.000026365 Function value and RMS = -7.7994709967 0.0004081431 after 8 LBFGS steps Eigenvalue % change = 0.000002862 Proposed step size: 0.000049411 D,D2,D3,E+,E-,E = -7.86502 -7.79947 -7.93057 -10088.738084606826 -10088.738084594719 -10088.738080668263 Predicted gradient component = -0.0000060536 New energy: -7.7994712321 LBFGS step = 0.000049411 Function value and RMS = -7.7994712321 0.0004728286 after 9 LBFGS steps Eigenvalue % change = 0.000003018 Proposed step size: 0.000021128 D,D2,D3,E+,E-,E = -7.86316 -7.79947 -7.92684 -10088.738084578887 -10088.738084620796 -10088.738080668263 Predicted gradient component = 0.0000209548 New energy: -7.7994714051 LBFGS step = 0.000021128 Function value and RMS = -7.7994714051 0.0003626683 after 10 LBFGS steps Eigenvalue % change = 0.000002217 Proposed step size: 0.000008334 D,D2,D3,E+,E-,E = -7.82963 -7.79947 -7.85979 -10088.738084590062 -10088.738084576093 -10088.738080668263 Predicted gradient component = -0.0000069849 New energy: -7.7994715245 LBFGS step = 0.000008334 Function value and RMS = -7.7994715245 0.0002608154 after 11 LBFGS steps Eigenvalue % change = 0.000001531 Diagonal inverse Hessian elements = 0.0003408504 Reason for termination: Convergence achieved Smallest eigenvalue converged in 11 steps value is -7.799472 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.799472 -0.000000 0.500000 0.000043 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7380806468 0.0011557845 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001104299 New energy: -10088.7380840490 LBFGS step = 0.000110430 Function value and RMS = -10088.7380840490 0.0007498231 after 1 LBFGS steps Proposed step size: 0.0010209402 New energy: -10088.7380885845 LBFGS step = 0.001020940 Function value and RMS = -10088.7380885845 0.0009846418 after 2 LBFGS steps Proposed step size: 0.0018207397 New energy: -10088.7380946688 LBFGS step = 0.001820740 Function value and RMS = -10088.7380946688 0.0012675181 after 3 LBFGS steps Proposed step size: 0.0050401323 New energy: -10088.7380961329 LBFGS step = 0.005040132 Function value and RMS = -10088.7380961329 0.0033496316 after 4 LBFGS steps Proposed step size: 0.0005644648 New energy: -10088.7381059658 LBFGS step = 0.000564465 Function value and RMS = -10088.7381059658 0.0008956964 after 5 LBFGS steps Proposed step size: 0.0000895617 New energy: -10088.7381081413 LBFGS step = 0.000089562 Function value and RMS = -10088.7381081413 0.0008686745 after 6 LBFGS steps Proposed step size: 0.0010438201 New energy: -10088.7381135309 LBFGS step = 0.001043820 Function value and RMS = -10088.7381135309 0.0011974580 after 7 LBFGS steps Proposed step size: 0.0027285895 New energy: -10088.7381144436 LBFGS step = 0.002728590 Function value and RMS = -10088.7381144436 0.0032995724 after 8 LBFGS steps Proposed step size: 0.0003992916 New energy: -10088.7381223915 LBFGS step = 0.000399292 Function value and RMS = -10088.7381223915 0.0010141555 after 9 LBFGS steps Proposed step size: 0.0006496188 New energy: -10088.7381249415 LBFGS step = 0.000649619 Function value and RMS = -10088.7381249415 0.0007837890 after 10 LBFGS steps Proposed step size: 0.0013277402 New energy: -10088.7381283781 LBFGS step = 0.001327740 Function value and RMS = -10088.7381283781 0.0009740933 after 11 LBFGS steps Proposed step size: 0.0018773565 New energy: -10088.7381334640 LBFGS step = 0.001877356 Function value and RMS = -10088.7381334640 0.0014157385 after 12 LBFGS steps Proposed step size: 0.0032890125 New energy: -10088.7381380834 LBFGS step = 0.003289012 Function value and RMS = -10088.7381380834 0.0017760209 after 13 LBFGS steps Proposed step size: 0.0001360176 New energy: -10088.7381426999 LBFGS step = 0.000136018 Function value and RMS = -10088.7381426999 0.0008975386 after 14 LBFGS steps Proposed step size: 0.0001643334 New energy: -10088.7381463591 LBFGS step = 0.000164333 Function value and RMS = -10088.7381463591 0.0010413443 after 15 LBFGS steps Proposed step size: 0.0007528220 New energy: -10088.7381504234 LBFGS step = 0.000752822 Function value and RMS = -10088.7381504234 0.0012881520 after 16 LBFGS steps Proposed step size: 0.0027662249 New energy: -10088.7381537780 LBFGS step = 0.002766225 Function value and RMS = -10088.7381537780 0.0027669801 after 17 LBFGS steps Proposed step size: 0.0010706980 New energy: -10088.7381603234 LBFGS step = 0.001070698 Function value and RMS = -10088.7381603234 0.0009731076 after 18 LBFGS steps Proposed step size: 0.0008753775 New energy: -10088.7381627494 LBFGS step = 0.000875377 Function value and RMS = -10088.7381627494 0.0008511522 after 19 LBFGS steps Proposed step size: 0.0013769842 New energy: -10088.7381660836 LBFGS step = 0.001376984 Function value and RMS = -10088.7381660836 0.0010435904 after 20 LBFGS steps Proposed step size: 0.0020412867 New energy: -10088.7381706778 LBFGS step = 0.002041287 Function value and RMS = -10088.7381706778 0.0017006909 after 21 LBFGS steps Proposed step size: 0.0019989606 New energy: -10088.7381755020 LBFGS step = 0.001998961 Function value and RMS = -10088.7381755020 0.0011753556 after 22 LBFGS steps Proposed step size: 0.0002705293 New energy: -10088.7381788371 LBFGS step = 0.000270529 Function value and RMS = -10088.7381788371 0.0008674241 after 23 LBFGS steps Proposed step size: 0.0003883185 New energy: -10088.7381831072 LBFGS step = 0.000388319 Function value and RMS = -10088.7381831072 0.0012615032 after 24 LBFGS steps Proposed step size: 0.0008367162 New energy: -10088.7381867906 LBFGS step = 0.000836716 Function value and RMS = -10088.7381867906 0.0013486013 after 25 LBFGS steps Proposed step size: 0.0018901400 New energy: -10088.7381924354 LBFGS step = 0.001890140 Function value and RMS = -10088.7381924354 0.0013131989 after 26 LBFGS steps Proposed step size: 0.0039187747 New energy: -10088.7381953020 LBFGS step = 0.003918775 Function value and RMS = -10088.7381953020 0.0032693844 after 27 LBFGS steps Proposed step size: 0.0009120459 New energy: -10088.7382027470 LBFGS step = 0.000912046 Function value and RMS = -10088.7382027470 0.0010605428 after 28 LBFGS steps Proposed step size: 0.0002152222 New energy: -10088.7382052783 LBFGS step = 0.000215222 Function value and RMS = -10088.7382052783 0.0008892319 after 29 LBFGS steps Proposed step size: 0.0011780731 New energy: -10088.7382103652 LBFGS step = 0.001178073 Function value and RMS = -10088.7382103652 0.0011492641 after 30 LBFGS steps Proposed step size: 0.0016456072 New energy: -10088.7382155927 LBFGS step = 0.001645607 Function value and RMS = -10088.7382155927 0.0014333852 after 31 LBFGS steps Proposed step size: 0.0033149318 New energy: -10088.7382200425 LBFGS step = 0.003314932 Function value and RMS = -10088.7382200425 0.0018559557 after 32 LBFGS steps Proposed step size: 0.0003298199 New energy: -10088.7382248817 LBFGS step = 0.000329820 Function value and RMS = -10088.7382248817 0.0008956477 after 33 LBFGS steps Proposed step size: 0.0003984921 New energy: -10088.7382279793 LBFGS step = 0.000398492 Function value and RMS = -10088.7382279793 0.0010227098 after 34 LBFGS steps Proposed step size: 0.0010711503 New energy: -10088.7382320510 LBFGS step = 0.001071150 Function value and RMS = -10088.7382320510 0.0012375929 after 35 LBFGS steps Proposed step size: 0.0031716977 New energy: -10088.7382340254 LBFGS step = 0.003171698 Function value and RMS = -10088.7382340254 0.0032312963 after 36 LBFGS steps Proposed step size: 0.0005939589 New energy: -10088.7382419100 LBFGS step = 0.000593959 Function value and RMS = -10088.7382419100 0.0010566262 after 37 LBFGS steps Proposed step size: 0.0006259532 New energy: -10088.7382446667 LBFGS step = 0.000625953 Function value and RMS = -10088.7382446667 0.0008436244 after 38 LBFGS steps Proposed step size: 0.0013454086 New energy: -10088.7382483073 LBFGS step = 0.001345409 Function value and RMS = -10088.7382483073 0.0010649025 after 39 LBFGS steps Proposed step size: 0.0019532276 New energy: -10088.7382534230 LBFGS step = 0.001953228 Function value and RMS = -10088.7382534230 0.0015782466 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007318283 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0015782 Beginning of optimization cycle 23. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.92835 -7.80348 -8.05322 -10088.738257357851 -10088.738257416524 -10088.738253423013 Predicted gradient component = 0.0000293367 Function value and RMS = -7.8034775221 0.0247762168 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.6227881817 ,factor on device: 0.6227881817 ,G norm: 1.6056823643 Proposed step size: 0.1605682364 D,D2,D3,E+,E-,E = 14.89930 14.91504 14.88356 -10088.738245871849 -10088.738246074878 -10088.738253423013 Predicted gradient component = 0.0001015142 New energy: 14.9150404564 Function increased from -7.8034775221 to 14.9150404564 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.61542 -7.58849 -7.64236 -10088.738257185556 -10088.738257275894 -10088.738253423013 Predicted gradient component = 0.0000451691 New energy: -7.5884930730 Function increased from -7.8034775221 to -7.5884930730 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.83056 -7.80277 -7.85835 -10088.738257294521 -10088.738257382065 -10088.738253423013 Predicted gradient component = 0.0000437722 New energy: -7.8027725481 LBFGS step = 0.001000000 Function value and RMS = -7.8027725481 0.0470104819 after 1 LBFGS steps Eigenvalue % change = 0.009034917 Proposed step size: 0.000650313 D,D2,D3,E+,E-,E = -7.83987 -7.80376 -7.87599 -10088.738257317804 -10088.738257368095 -10088.738253423013 Predicted gradient component = 0.0000251457 New energy: -7.8037599025 LBFGS step = 0.000650313 Function value and RMS = -7.8037599025 0.0012101825 after 2 LBFGS steps Eigenvalue % change = 0.012652291 Proposed step size: 0.000016791 D,D2,D3,E+,E-,E = -7.85105 -7.80376 -7.89834 -10088.738257326186 -10088.738257370889 -10088.738253423013 Predicted gradient component = 0.0000223517 New energy: -7.8037610822 LBFGS step = 0.000016791 Function value and RMS = -7.8037610822 0.0010002929 after 3 LBFGS steps Eigenvalue % change = 0.000015117 Proposed step size: 0.000116809 D,D2,D3,E+,E-,E = -7.91624 -7.80377 -8.02872 -10088.738257353194 -10088.738257409073 -10088.738253423013 Predicted gradient component = 0.0000279397 New energy: -7.8037651559 LBFGS step = 0.000116809 Function value and RMS = -7.8037651559 0.0008101009 after 4 LBFGS steps Eigenvalue % change = 0.000052202 Proposed step size: 0.000085165 D,D2,D3,E+,E-,E = -7.86409 -7.80376 -7.92441 -10088.738257332705 -10088.738257377408 -10088.738253423013 Predicted gradient component = 0.0000223517 New energy: -7.8037633475 LBFGS step = 0.000085165 Function value and RMS = -7.8037633475 0.0030962195 after 5 LBFGS steps Eigenvalue % change = 0.000023172 Proposed step size: 0.000039942 D,D2,D3,E+,E-,E = -7.88644 -7.80377 -7.96911 -10088.738257315941 -10088.738257416524 -10088.738253423013 Predicted gradient component = 0.0000502914 New energy: -7.8037661883 LBFGS step = 0.000039942 Function value and RMS = -7.8037661883 0.0005917708 after 6 LBFGS steps Eigenvalue % change = 0.000036403 Proposed step size: 0.000009433 D,D2,D3,E+,E-,E = -7.90879 -7.80377 -8.01382 -10088.738257344812 -10088.738257410005 -10088.738253423013 Predicted gradient component = 0.0000325963 New energy: -7.8037664443 LBFGS step = 0.000009433 Function value and RMS = -7.8037664443 0.0004042082 after 7 LBFGS steps Eigenvalue % change = 0.000003280 Proposed step size: 0.000039499 D,D2,D3,E+,E-,E = -7.87620 -7.80377 -7.94862 -10088.738257330842 -10088.738257391378 -10088.738253423013 Predicted gradient component = 0.0000302680 New energy: -7.8037669056 LBFGS step = 0.000039499 Function value and RMS = -7.8037669056 0.0004155170 after 8 LBFGS steps Eigenvalue % change = 0.000005911 Proposed step size: 0.000028313 D,D2,D3,E+,E-,E = -7.86036 -7.80377 -7.91696 -10088.738257315010 -10088.738257391378 -10088.738253423013 Predicted gradient component = 0.0000381842 New energy: -7.8037672152 LBFGS step = 0.000028313 Function value and RMS = -7.8037672152 0.0004311701 after 9 LBFGS steps Eigenvalue % change = 0.000003969 Proposed step size: 0.000071069 D,D2,D3,E+,E-,E = -7.88923 -7.80377 -7.97470 -10088.738257317804 -10088.738257417455 -10088.738253423013 Predicted gradient component = 0.0000498258 New energy: -7.8037673591 LBFGS step = 0.000071069 Function value and RMS = -7.8037673591 0.0008767258 after 10 LBFGS steps Eigenvalue % change = 0.000001843 Proposed step size: 0.000012332 D,D2,D3,E+,E-,E = -7.88737 -7.80377 -7.97097 -10088.738257334568 -10088.738257398829 -10088.738253423013 Predicted gradient component = 0.0000321306 New energy: -7.8037677058 LBFGS step = 0.000012332 Function value and RMS = -7.8037677058 0.0002999107 after 11 LBFGS steps Eigenvalue % change = 0.000004443 Diagonal inverse Hessian elements = 0.0001624619 Reason for termination: Convergence achieved Smallest eigenvalue converged in 11 steps value is -7.803768 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.803768 0.000000 0.500000 0.000080 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7382534286 0.0015782466 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0029720564 New energy: -10088.7382590352 LBFGS step = 0.002972056 Function value and RMS = -10088.7382590352 0.0012809321 after 1 LBFGS steps Proposed step size: 0.0005687602 New energy: -10088.7382631656 LBFGS step = 0.000568760 Function value and RMS = -10088.7382631656 0.0009140945 after 2 LBFGS steps Proposed step size: 0.0007204422 New energy: -10088.7382680234 LBFGS step = 0.000720442 Function value and RMS = -10088.7382680234 0.0012151824 after 3 LBFGS steps Proposed step size: 0.0010265555 New energy: -10088.7382719414 LBFGS step = 0.001026556 Function value and RMS = -10088.7382719414 0.0015790611 after 4 LBFGS steps Proposed step size: 0.0017010031 New energy: -10088.7382776672 LBFGS step = 0.001701003 Function value and RMS = -10088.7382776672 0.0012744607 after 5 LBFGS steps Proposed step size: 0.0037862397 New energy: -10088.7382819001 LBFGS step = 0.003786240 Function value and RMS = -10088.7382819001 0.0024716845 after 6 LBFGS steps Proposed step size: 0.0005975595 New energy: -10088.7382874507 LBFGS step = 0.000597560 Function value and RMS = -10088.7382874507 0.0009794923 after 7 LBFGS steps Proposed step size: 0.0000837350 New energy: -10088.7382895891 LBFGS step = 0.000083735 Function value and RMS = -10088.7382895891 0.0008938970 after 8 LBFGS steps Proposed step size: 0.0011339651 New energy: -10088.7382951397 LBFGS step = 0.001133965 Function value and RMS = -10088.7382951397 0.0011996355 after 9 LBFGS steps Proposed step size: 0.0022884234 New energy: -10088.7382967295 LBFGS step = 0.002288423 Function value and RMS = -10088.7382967295 0.0029309937 after 10 LBFGS steps Proposed step size: 0.0003507866 New energy: -10088.7383027002 LBFGS step = 0.000350787 Function value and RMS = -10088.7383027002 0.0012123451 after 11 LBFGS steps Proposed step size: 0.0009243750 New energy: -10088.7383061377 LBFGS step = 0.000924375 Function value and RMS = -10088.7383061377 0.0009019966 after 12 LBFGS steps Proposed step size: 0.0016195735 New energy: -10088.7383104907 LBFGS step = 0.001619573 Function value and RMS = -10088.7383104907 0.0011650812 after 13 LBFGS steps Proposed step size: 0.0021296467 New energy: -10088.7383165574 LBFGS step = 0.002129647 Function value and RMS = -10088.7383165574 0.0012533678 after 14 LBFGS steps Proposed step size: 0.0047567533 New energy: -10088.7383070253 LBFGS step = 0.004756753 Function value and RMS = -10088.7383070253 0.0056695154 after 15 LBFGS steps Proposed step size: 0.0012346595 New energy: -10088.7383254291 LBFGS step = 0.001234659 Function value and RMS = -10088.7383254291 0.0010949147 after 16 LBFGS steps Proposed step size: 0.0001136833 New energy: -10088.7383276895 LBFGS step = 0.000113683 Function value and RMS = -10088.7383276895 0.0007780530 after 17 LBFGS steps Proposed step size: 0.0008801527 New energy: -10088.7383329179 LBFGS step = 0.000880153 Function value and RMS = -10088.7383329179 0.0010075548 after 18 LBFGS steps Proposed step size: 0.0015409063 New energy: -10088.7383378418 LBFGS step = 0.001540906 Function value and RMS = -10088.7383378418 0.0011192503 after 19 LBFGS steps Proposed step size: 0.0050304760 New energy: -10088.7383297440 LBFGS step = 0.005030476 Function value and RMS = -10088.7383297440 0.0052424530 after 20 LBFGS steps Proposed step size: 0.0008273977 New energy: -10088.7383474065 LBFGS step = 0.000827398 Function value and RMS = -10088.7383474065 0.0009293166 after 21 LBFGS steps Proposed step size: 0.0002094419 New energy: -10088.7383493874 LBFGS step = 0.000209442 Function value and RMS = -10088.7383493874 0.0007629267 after 22 LBFGS steps Proposed step size: 0.0013940647 New energy: -10088.7383545367 LBFGS step = 0.001394065 Function value and RMS = -10088.7383545367 0.0009897629 after 23 LBFGS steps Proposed step size: 0.0018524865 New energy: -10088.7383583868 LBFGS step = 0.001852487 Function value and RMS = -10088.7383583868 0.0021183949 after 24 LBFGS steps Proposed step size: 0.0014685351 New energy: -10088.7383635258 LBFGS step = 0.001468535 Function value and RMS = -10088.7383635258 0.0010494030 after 25 LBFGS steps Proposed step size: 0.0010873734 New energy: -10088.7383672558 LBFGS step = 0.001087373 Function value and RMS = -10088.7383672558 0.0008255198 after 26 LBFGS steps Proposed step size: 0.0011895315 New energy: -10088.7383710630 LBFGS step = 0.001189532 Function value and RMS = -10088.7383710630 0.0011070059 after 27 LBFGS steps Proposed step size: 0.0024554010 New energy: -10088.7383743105 LBFGS step = 0.002455401 Function value and RMS = -10088.7383743105 0.0022829311 after 28 LBFGS steps Proposed step size: 0.0005730366 New energy: -10088.7383791897 LBFGS step = 0.000573037 Function value and RMS = -10088.7383791897 0.0010640448 after 29 LBFGS steps Proposed step size: 0.0005844717 New energy: -10088.7383828387 LBFGS step = 0.000584472 Function value and RMS = -10088.7383828387 0.0008757196 after 30 LBFGS steps Proposed step size: 0.0008960031 New energy: -10088.7383858273 LBFGS step = 0.000896003 Function value and RMS = -10088.7383858273 0.0010164827 after 31 LBFGS steps Proposed step size: 0.0018627563 New energy: -10088.7383904001 LBFGS step = 0.001862756 Function value and RMS = -10088.7383904001 0.0017959057 after 32 LBFGS steps Proposed step size: 0.0020939819 New energy: -10088.7383953920 LBFGS step = 0.002093982 Function value and RMS = -10088.7383953920 0.0010570952 after 33 LBFGS steps Proposed step size: 0.0007180752 New energy: -10088.7383987159 LBFGS step = 0.000718075 Function value and RMS = -10088.7383987159 0.0008134408 after 34 LBFGS steps Proposed step size: 0.0012515506 New energy: -10088.7384029841 LBFGS step = 0.001251551 Function value and RMS = -10088.7384029841 0.0013939854 after 35 LBFGS steps Proposed step size: 0.0012367952 New energy: -10088.7384060742 LBFGS step = 0.001236795 Function value and RMS = -10088.7384060742 0.0015335139 after 36 LBFGS steps Proposed step size: 0.0003510729 New energy: -10088.7384088067 LBFGS step = 0.000351073 Function value and RMS = -10088.7384088067 0.0010306033 after 37 LBFGS steps Proposed step size: 0.0016311897 New energy: -10088.7384140557 LBFGS step = 0.001631190 Function value and RMS = -10088.7384140557 0.0009256201 after 38 LBFGS steps Proposed step size: 0.0010107690 New energy: -10088.7384164818 LBFGS step = 0.001010769 Function value and RMS = -10088.7384164818 0.0012417700 after 39 LBFGS steps Proposed step size: 0.0014950242 New energy: -10088.7384205787 LBFGS step = 0.001495024 Function value and RMS = -10088.7384205787 0.0011916686 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0035024385 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0011917 Beginning of optimization cycle 24. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72346 -7.80321 -7.64371 -10088.738424460404 -10088.738424420357 -10088.738420578651 Predicted gradient component = -0.0000200234 Function value and RMS = -7.8032101737 0.0069109177 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.4478786535 ,factor on device: 0.4478786535 ,G norm: 0.4478786535 Proposed step size: 0.0447878653 D,D2,D3,E+,E-,E = -6.85826 -6.90192 -6.81460 -10088.738423986360 -10088.738424029201 -10088.738420578651 Predicted gradient component = 0.0000214204 New energy: -6.9019209173 Function increased from -7.8032101737 to -6.9019209173 - reducing step size to 0.0020059529 D,D2,D3,E+,E-,E = -7.76071 -7.79500 -7.72642 -10088.738424494863 -10088.738424423151 -10088.738420578651 Predicted gradient component = -0.0000358559 New energy: -7.7950022502 Function increased from -7.8032101737 to -7.7950022502 - reducing step size to 0.0002005953 D,D2,D3,E+,E-,E = -7.75419 -7.80321 -7.70517 -10088.738424469717 -10088.738424441777 -10088.738420578651 Predicted gradient component = -0.0000139698 New energy: -7.8032089484 LBFGS step = 0.000200595 Function value and RMS = -7.8032089484 0.0075071640 after 1 LBFGS steps Eigenvalue % change = 0.000015703 Proposed step size: 0.000100134 D,D2,D3,E+,E-,E = -7.72625 -7.80323 -7.64927 -10088.738424479961 -10088.738424403593 -10088.738420578651 Predicted gradient component = -0.0000381842 New energy: -7.8032334446 LBFGS step = 0.000100134 Function value and RMS = -7.8032334446 0.0008969910 after 2 LBFGS steps Eigenvalue % change = 0.000313923 Proposed step size: 0.000012801 D,D2,D3,E+,E-,E = -7.74581 -7.80323 -7.68839 -10088.738424479961 -10088.738424423151 -10088.738420578651 Predicted gradient component = -0.0000284053 New energy: -7.8032340914 LBFGS step = 0.000012801 Function value and RMS = -7.8032340914 0.0007249500 after 3 LBFGS steps Eigenvalue % change = 0.000008289 Proposed step size: 0.000070571 D,D2,D3,E+,E-,E = -7.76909 -7.80324 -7.73495 -10088.738424497657 -10088.738424428739 -10088.738420578651 Predicted gradient component = -0.0000344589 New energy: -7.8032355888 LBFGS step = 0.000070571 Function value and RMS = -7.8032355888 0.0008576966 after 4 LBFGS steps Eigenvalue % change = 0.000019190 Proposed step size: 0.000043603 D,D2,D3,E+,E-,E = -7.74860 -7.80323 -7.69397 -10088.738424475305 -10088.738424430601 -10088.738420578651 Predicted gradient component = -0.0000223517 New energy: -7.8032346984 LBFGS step = 0.000043603 Function value and RMS = -7.8032346984 0.0020572103 after 5 LBFGS steps Eigenvalue % change = 0.000011411 Proposed step size: 0.000029177 D,D2,D3,E+,E-,E = -7.77282 -7.80324 -7.74240 -10088.738424495794 -10088.738424434327 -10088.738420578651 Predicted gradient component = -0.0000307336 New energy: -7.8032359859 LBFGS step = 0.000029177 Function value and RMS = -7.8032359859 0.0003182855 after 6 LBFGS steps Eigenvalue % change = 0.000016500 Proposed step size: 0.000004383 D,D2,D3,E+,E-,E = -7.79703 -7.80324 -7.79083 -10088.738424494863 -10088.738424459472 -10088.738420578651 Predicted gradient component = -0.0000176951 New energy: -7.8032360653 LBFGS step = 0.000004383 Function value and RMS = -7.8032360653 0.0002667610 after 7 LBFGS steps Eigenvalue % change = 0.000001017 Diagonal inverse Hessian elements = 0.0003234681 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.803236 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.803236 -0.000000 0.500000 0.000140 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7384205610 0.0011916686 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0036616745 New energy: -10088.7384198364 LBFGS step = 0.003661675 Function value and RMS = -10088.7384198364 0.0041001648 after 1 LBFGS steps Proposed step size: 0.0000803601 New energy: -10088.7384300698 LBFGS step = 0.000080360 Function value and RMS = -10088.7384300698 0.0009702219 after 2 LBFGS steps Proposed step size: 0.0001774787 New energy: -10088.7384321187 LBFGS step = 0.000177479 Function value and RMS = -10088.7384321187 0.0007138048 after 3 LBFGS steps Proposed step size: 0.0007556997 New energy: -10088.7384366570 LBFGS step = 0.000755700 Function value and RMS = -10088.7384366570 0.0010113076 after 4 LBFGS steps Proposed step size: 0.0015854572 New energy: -10088.7384412615 LBFGS step = 0.001585457 Function value and RMS = -10088.7384412615 0.0013028166 after 5 LBFGS steps Proposed step size: 0.0038622568 New energy: -10088.7384427944 LBFGS step = 0.003862257 Function value and RMS = -10088.7384427944 0.0024964076 after 6 LBFGS steps Proposed step size: 0.0001942476 New energy: -10088.7384483730 LBFGS step = 0.000194248 Function value and RMS = -10088.7384483730 0.0007344384 after 7 LBFGS steps Proposed step size: 0.0001838427 New energy: -10088.7384498371 LBFGS step = 0.000183843 Function value and RMS = -10088.7384498371 0.0006959283 after 8 LBFGS steps Proposed step size: 0.0008302117 New energy: -10088.7384527745 LBFGS step = 0.000830212 Function value and RMS = -10088.7384527745 0.0009325848 after 9 LBFGS steps Proposed step size: 0.0015997099 New energy: -10088.7384550236 LBFGS step = 0.001599710 Function value and RMS = -10088.7384550236 0.0021586431 after 10 LBFGS steps Proposed step size: 0.0008277136 New energy: -10088.7384591103 LBFGS step = 0.000827714 Function value and RMS = -10088.7384591103 0.0009612432 after 11 LBFGS steps Proposed step size: 0.0007297474 New energy: -10088.7384618754 LBFGS step = 0.000729747 Function value and RMS = -10088.7384618754 0.0007628482 after 12 LBFGS steps Proposed step size: 0.0009309546 New energy: -10088.7384643909 LBFGS step = 0.000930955 Function value and RMS = -10088.7384643909 0.0009282769 after 13 LBFGS steps Proposed step size: 0.0016605351 New energy: -10088.7384684132 LBFGS step = 0.001660535 Function value and RMS = -10088.7384684132 0.0014126292 after 14 LBFGS steps Proposed step size: 0.0022393024 New energy: -10088.7384724952 LBFGS step = 0.002239302 Function value and RMS = -10088.7384724952 0.0012040806 after 15 LBFGS steps Proposed step size: 0.0004445193 New energy: -10088.7384758014 LBFGS step = 0.000444519 Function value and RMS = -10088.7384758014 0.0008002926 after 16 LBFGS steps Proposed step size: 0.0008144893 New energy: -10088.7384798974 LBFGS step = 0.000814489 Function value and RMS = -10088.7384798974 0.0010637955 after 17 LBFGS steps Proposed step size: 0.0010424766 New energy: -10088.7384824734 LBFGS step = 0.001042477 Function value and RMS = -10088.7384824734 0.0015249982 after 18 LBFGS steps Proposed step size: 0.0009269434 New energy: -10088.7384856502 LBFGS step = 0.000926943 Function value and RMS = -10088.7384856502 0.0010503682 after 19 LBFGS steps Proposed step size: 0.0021278711 New energy: -10088.7384900274 LBFGS step = 0.002127871 Function value and RMS = -10088.7384900274 0.0009121960 after 20 LBFGS steps Proposed step size: 0.0010692848 New energy: -10088.7384920632 LBFGS step = 0.001069285 Function value and RMS = -10088.7384920632 0.0012602022 after 21 LBFGS steps Proposed step size: 0.0006501512 New energy: -10088.7384944838 LBFGS step = 0.000650151 Function value and RMS = -10088.7384944838 0.0010605458 after 22 LBFGS steps Proposed step size: 0.0022697854 New energy: -10088.7385004647 LBFGS step = 0.002269785 Function value and RMS = -10088.7385004647 0.0014159910 after 23 LBFGS steps Proposed step size: 0.0015152829 New energy: -10088.7385022780 LBFGS step = 0.001515283 Function value and RMS = -10088.7385022780 0.0019798012 after 24 LBFGS steps Proposed step size: 0.0003227008 New energy: -10088.7385051474 LBFGS step = 0.000322701 Function value and RMS = -10088.7385051474 0.0009476640 after 25 LBFGS steps Proposed step size: 0.0002788953 New energy: -10088.7385078026 LBFGS step = 0.000278895 Function value and RMS = -10088.7385078026 0.0007405951 after 26 LBFGS steps Proposed step size: 0.0011373770 New energy: -10088.7385112001 LBFGS step = 0.001137377 Function value and RMS = -10088.7385112001 0.0010487132 after 27 LBFGS steps Proposed step size: 0.0017710267 New energy: -10088.7385155102 LBFGS step = 0.001771027 Function value and RMS = -10088.7385155102 0.0010901849 after 28 LBFGS steps Proposed step size: 0.0045142550 New energy: -10088.7385043893 LBFGS step = 0.004514255 Function value and RMS = -10088.7385043893 0.0056377738 after 29 LBFGS steps Proposed step size: 0.0009963075 New energy: -10088.7385220621 LBFGS step = 0.000996307 Function value and RMS = -10088.7385220621 0.0009522751 after 30 LBFGS steps Proposed step size: 0.0001364981 New energy: -10088.7385236956 LBFGS step = 0.000136498 Function value and RMS = -10088.7385236956 0.0006623957 after 31 LBFGS steps Proposed step size: 0.0011063089 New energy: -10088.7385274302 LBFGS step = 0.001106309 Function value and RMS = -10088.7385274302 0.0008406174 after 32 LBFGS steps Proposed step size: 0.0012963472 New energy: -10088.7385310354 LBFGS step = 0.001296347 Function value and RMS = -10088.7385310354 0.0009607625 after 33 LBFGS steps Proposed step size: 0.0049478659 New energy: -10088.7385259792 LBFGS step = 0.004947866 Function value and RMS = -10088.7385259792 0.0045933868 after 34 LBFGS steps Proposed step size: 0.0007707455 New energy: -10088.7385397162 LBFGS step = 0.000770746 Function value and RMS = -10088.7385397162 0.0008358845 after 35 LBFGS steps Proposed step size: 0.0000521285 New energy: -10088.7385412464 LBFGS step = 0.000052129 Function value and RMS = -10088.7385412464 0.0006765078 after 36 LBFGS steps Proposed step size: 0.0011272539 New energy: -10088.7385450751 LBFGS step = 0.001127254 Function value and RMS = -10088.7385450751 0.0008434604 after 37 LBFGS steps Proposed step size: 0.0018376318 New energy: -10088.7385481596 LBFGS step = 0.001837632 Function value and RMS = -10088.7385481596 0.0019710316 after 38 LBFGS steps Proposed step size: 0.0015454095 New energy: -10088.7385524996 LBFGS step = 0.001545410 Function value and RMS = -10088.7385524996 0.0009809222 after 39 LBFGS steps Proposed step size: 0.0013843762 New energy: -10088.7385558020 LBFGS step = 0.001384376 Function value and RMS = -10088.7385558020 0.0007698131 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008206157 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007698 Beginning of optimization cycle 25. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.90134 -7.80276 -7.99992 -10088.738559763879 -10088.738559741527 -10088.738555802032 Predicted gradient component = -0.0000111759 Function value and RMS = -7.8027606409 0.0013914524 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0901764220 ,factor on device: 0.0901764220 ,G norm: 0.0901764220 Proposed step size: 0.0090176422 D,D2,D3,E+,E-,E = -7.88271 -7.80159 -7.96383 -10088.738559734076 -10088.738559752703 -10088.738555802032 Predicted gradient component = 0.0000093132 New energy: -7.8015936767 Function increased from -7.8027606409 to -7.8015936767 - reducing step size to 0.0000813179 D,D2,D3,E+,E-,E = -7.90972 -7.80276 -8.01669 -10088.738559741527 -10088.738559772260 -10088.738555802032 Predicted gradient component = 0.0000153668 New energy: -7.8027555683 LBFGS step = 0.000081318 Function value and RMS = -7.8027555683 0.0037803572 after 1 LBFGS steps Eigenvalue % change = 0.000065010 Proposed step size: 0.000054762 D,D2,D3,E+,E-,E = -7.87899 -7.80276 -7.95522 -10088.738559734076 -10088.738559748977 -10088.738555802032 Predicted gradient component = 0.0000074506 New energy: -7.8027619654 LBFGS step = 0.000054762 Function value and RMS = -7.8027619654 0.0004162382 after 2 LBFGS steps Eigenvalue % change = 0.000081985 Proposed step size: 0.000006451 D,D2,D3,E+,E-,E = -7.88923 -7.80276 -7.97570 -10088.738559738733 -10088.738559754565 -10088.738555802032 Predicted gradient component = 0.0000079162 New energy: -7.8027621396 LBFGS step = 0.000006451 Function value and RMS = -7.8027621396 0.0003527475 after 3 LBFGS steps Eigenvalue % change = 0.000002232 Proposed step size: 0.000058632 D,D2,D3,E+,E-,E = -7.91624 -7.80276 -8.02972 -10088.738559760153 -10088.738559760153 -10088.738555802032 Predicted gradient component = 0.0000000000 New energy: -7.8027627243 LBFGS step = 0.000058632 Function value and RMS = -7.8027627243 0.0006403382 after 4 LBFGS steps Eigenvalue % change = 0.000007493 Proposed step size: 0.000041456 D,D2,D3,E+,E-,E = -7.88365 -7.80276 -7.96453 -10088.738559748977 -10088.738559738733 -10088.738555802032 Predicted gradient component = -0.0000051223 New energy: -7.8027626278 LBFGS step = 0.000041456 Function value and RMS = -7.8027626278 0.0012154362 after 5 LBFGS steps Eigenvalue % change = 0.000001236 Proposed step size: 0.000019735 D,D2,D3,E+,E-,E = -7.93673 -7.80276 -8.07070 -10088.738559750840 -10088.738559789956 -10088.738555802032 Predicted gradient component = 0.0000195578 New energy: -7.8027630063 LBFGS step = 0.000019735 Function value and RMS = -7.8027630063 0.0003204044 after 6 LBFGS steps Eigenvalue % change = 0.000004851 Proposed step size: 0.000005495 D,D2,D3,E+,E-,E = -7.89482 -7.80276 -7.98688 -10088.738559732214 -10088.738559766673 -10088.738555802032 Predicted gradient component = 0.0000172295 New energy: -7.8027630897 LBFGS step = 0.000005495 Function value and RMS = -7.8027630897 0.0002377549 after 7 LBFGS steps Eigenvalue % change = 0.000001069 Diagonal inverse Hessian elements = 0.0002383433 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.802763 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000005 -7.802763 -0.000001 0.500000 0.000142 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7385558048 0.0007698131 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0014742912 New energy: -10088.7385589164 LBFGS step = 0.001474291 Function value and RMS = -10088.7385589164 0.0010365929 after 1 LBFGS steps Proposed step size: 0.0024353078 New energy: -10088.7385621835 LBFGS step = 0.002435308 Function value and RMS = -10088.7385621835 0.0018159697 after 2 LBFGS steps Proposed step size: 0.0006578889 New energy: -10088.7385662170 LBFGS step = 0.000657889 Function value and RMS = -10088.7385662170 0.0009965986 after 3 LBFGS steps Proposed step size: 0.0008524160 New energy: -10088.7385703735 LBFGS step = 0.000852416 Function value and RMS = -10088.7385703735 0.0008991150 after 4 LBFGS steps Proposed step size: 0.0010360165 New energy: -10088.7385735493 LBFGS step = 0.001036017 Function value and RMS = -10088.7385735493 0.0010697737 after 5 LBFGS steps Proposed step size: 0.0028541394 New energy: -10088.7385768769 LBFGS step = 0.002854139 Function value and RMS = -10088.7385768769 0.0022312669 after 6 LBFGS steps Proposed step size: 0.0009065134 New energy: -10088.7385818847 LBFGS step = 0.000906513 Function value and RMS = -10088.7385818847 0.0009331187 after 7 LBFGS steps Proposed step size: 0.0007306774 New energy: -10088.7385846972 LBFGS step = 0.000730677 Function value and RMS = -10088.7385846972 0.0008671742 after 8 LBFGS steps Proposed step size: 0.0012397655 New energy: -10088.7385880556 LBFGS step = 0.001239765 Function value and RMS = -10088.7385880556 0.0009670298 after 9 LBFGS steps Proposed step size: 0.0023707052 New energy: -10088.7385904640 LBFGS step = 0.002370705 Function value and RMS = -10088.7385904640 0.0024504788 after 10 LBFGS steps Proposed step size: 0.0009126556 New energy: -10088.7385952687 LBFGS step = 0.000912656 Function value and RMS = -10088.7385952687 0.0009986459 after 11 LBFGS steps Proposed step size: 0.0006907305 New energy: -10088.7385981195 LBFGS step = 0.000690730 Function value and RMS = -10088.7385981195 0.0007756931 after 12 LBFGS steps Proposed step size: 0.0010728642 New energy: -10088.7386011453 LBFGS step = 0.001072864 Function value and RMS = -10088.7386011453 0.0009659390 after 13 LBFGS steps Proposed step size: 0.0019472831 New energy: -10088.7386059966 LBFGS step = 0.001947283 Function value and RMS = -10088.7386059966 0.0013846247 after 14 LBFGS steps Proposed step size: 0.0036017484 New energy: -10088.7386098206 LBFGS step = 0.003601748 Function value and RMS = -10088.7386098206 0.0017908967 after 15 LBFGS steps Proposed step size: 0.0000776422 New energy: -10088.7386140022 LBFGS step = 0.000077642 Function value and RMS = -10088.7386140022 0.0008060649 after 16 LBFGS steps Proposed step size: 0.0001450478 New energy: -10088.7386164907 LBFGS step = 0.000145048 Function value and RMS = -10088.7386164907 0.0008866484 after 17 LBFGS steps Proposed step size: 0.0008331889 New energy: -10088.7386197569 LBFGS step = 0.000833189 Function value and RMS = -10088.7386197569 0.0011449224 after 18 LBFGS steps Proposed step size: 0.0028374864 New energy: -10088.7386232149 LBFGS step = 0.002837486 Function value and RMS = -10088.7386232149 0.0022739127 after 19 LBFGS steps Proposed step size: 0.0010336705 New energy: -10088.7386282915 LBFGS step = 0.001033670 Function value and RMS = -10088.7386282915 0.0009735832 after 20 LBFGS steps Proposed step size: 0.0011327337 New energy: -10088.7386313295 LBFGS step = 0.001132734 Function value and RMS = -10088.7386313295 0.0009043759 after 21 LBFGS steps Proposed step size: 0.0016554418 New energy: -10088.7386348844 LBFGS step = 0.001655442 Function value and RMS = -10088.7386348844 0.0011427221 after 22 LBFGS steps Proposed step size: 0.0030667662 New energy: -10088.7386397226 LBFGS step = 0.003066766 Function value and RMS = -10088.7386397226 0.0021857135 after 23 LBFGS steps Proposed step size: 0.0020643282 New energy: -10088.7386453487 LBFGS step = 0.002064328 Function value and RMS = -10088.7386453487 0.0011577873 after 24 LBFGS steps Proposed step size: 0.0007294510 New energy: -10088.7386491755 LBFGS step = 0.000729451 Function value and RMS = -10088.7386491755 0.0008745178 after 25 LBFGS steps Proposed step size: 0.0010718520 New energy: -10088.7386532305 LBFGS step = 0.001071852 Function value and RMS = -10088.7386532305 0.0011340182 after 26 LBFGS steps Proposed step size: 0.0018348159 New energy: -10088.7386562573 LBFGS step = 0.001834816 Function value and RMS = -10088.7386562573 0.0019184886 after 27 LBFGS steps Proposed step size: 0.0008824550 New energy: -10088.7386601456 LBFGS step = 0.000882455 Function value and RMS = -10088.7386601456 0.0010901409 after 28 LBFGS steps Proposed step size: 0.0016859056 New energy: -10088.7386641353 LBFGS step = 0.001685906 Function value and RMS = -10088.7386641353 0.0008622588 after 29 LBFGS steps Proposed step size: 0.0011904911 New energy: -10088.7386666965 LBFGS step = 0.001190491 Function value and RMS = -10088.7386666965 0.0010011273 after 30 LBFGS steps Proposed step size: 0.0030791096 New energy: -10088.7386707505 LBFGS step = 0.003079110 Function value and RMS = -10088.7386707505 0.0020667485 after 31 LBFGS steps Proposed step size: 0.0012120411 New energy: -10088.7386754071 LBFGS step = 0.001212041 Function value and RMS = -10088.7386754071 0.0010326166 after 32 LBFGS steps Proposed step size: 0.0002296183 New energy: -10088.7386780931 LBFGS step = 0.000229618 Function value and RMS = -10088.7386780931 0.0008584923 after 33 LBFGS steps Proposed step size: 0.0006624367 New energy: -10088.7386816321 LBFGS step = 0.000662437 Function value and RMS = -10088.7386816321 0.0010582357 after 34 LBFGS steps Proposed step size: 0.0017471649 New energy: -10088.7386843301 LBFGS step = 0.001747165 Function value and RMS = -10088.7386843301 0.0018326134 after 35 LBFGS steps Proposed step size: 0.0007732286 New energy: -10088.7386876801 LBFGS step = 0.000773229 Function value and RMS = -10088.7386876801 0.0010308048 after 36 LBFGS steps Proposed step size: 0.0017588484 New energy: -10088.7386916084 LBFGS step = 0.001758848 Function value and RMS = -10088.7386916084 0.0008480077 after 37 LBFGS steps Proposed step size: 0.0012327379 New energy: -10088.7386940587 LBFGS step = 0.001232738 Function value and RMS = -10088.7386940587 0.0009966288 after 38 LBFGS steps Proposed step size: 0.0033431809 New energy: -10088.7386971982 LBFGS step = 0.003343181 Function value and RMS = -10088.7386971982 0.0025742903 after 39 LBFGS steps Proposed step size: 0.0009202307 New energy: -10088.7387028914 LBFGS step = 0.000920231 Function value and RMS = -10088.7387028914 0.0010204841 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003317942 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0010205 Beginning of optimization cycle 26. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.63405 -7.80397 -7.46413 -10088.738706720993 -10088.738706695847 -10088.738702891394 Predicted gradient component = -0.0000125729 Function value and RMS = -7.8039678137 0.0080401966 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.5210642948 ,factor on device: 0.5210642948 ,G norm: 0.5210642948 Proposed step size: 0.0521064295 D,D2,D3,E+,E-,E = -6.02379 -6.11920 -5.92839 -10088.738705903292 -10088.738705903292 -10088.738702891394 Predicted gradient component = 0.0000000000 New energy: -6.1192019666 Function increased from -7.8039678137 to -6.1192019666 - reducing step size to 0.0027150800 D,D2,D3,E+,E-,E = -7.60239 -7.78838 -7.41639 -10088.738706697710 -10088.738706687465 -10088.738702891394 Predicted gradient component = -0.0000051223 New energy: -7.7883810560 Function increased from -7.8039678137 to -7.7883810560 - reducing step size to 0.0002715080 D,D2,D3,E+,E-,E = -7.64616 -7.80394 -7.48838 -10088.738706722856 -10088.738706706092 -10088.738702891394 Predicted gradient component = -0.0000083819 New energy: -7.8039392298 LBFGS step = 0.000271508 Function value and RMS = -7.8039392298 0.0114512496 after 1 LBFGS steps Eigenvalue % change = 0.000366276 Proposed step size: 0.000157812 D,D2,D3,E+,E-,E = -7.63405 -7.80400 -7.46410 -10088.738706725650 -10088.738706691191 -10088.738702891394 Predicted gradient component = -0.0000172295 New energy: -7.8039976494 LBFGS step = 0.000157812 Function value and RMS = -7.8039976494 0.0004651286 after 2 LBFGS steps Eigenvalue % change = 0.000748585 Proposed step size: 0.000006456 D,D2,D3,E+,E-,E = -7.64243 -7.80400 -7.48087 -10088.738706715405 -10088.738706709817 -10088.738702891394 Predicted gradient component = -0.0000027940 New energy: -7.8039978087 LBFGS step = 0.000006456 Function value and RMS = -7.8039978087 0.0004044196 after 3 LBFGS steps Eigenvalue % change = 0.000002042 Proposed step size: 0.000060635 D,D2,D3,E+,E-,E = -7.62288 -7.80400 -7.44175 -10088.738706698641 -10088.738706707023 -10088.738702891394 Predicted gradient component = 0.0000041910 New energy: -7.8039986563 LBFGS step = 0.000060635 Function value and RMS = -7.8039986563 0.0005787900 after 4 LBFGS steps Eigenvalue % change = 0.000010861 Proposed step size: 0.000055083 D,D2,D3,E+,E-,E = -7.66478 -7.80400 -7.52557 -10088.738706735894 -10088.738706711680 -10088.738702891394 Predicted gradient component = -0.0000121072 New energy: -7.8039983017 LBFGS step = 0.000055083 Function value and RMS = -7.8039983017 0.0016014770 after 5 LBFGS steps Eigenvalue % change = 0.000004544 Proposed step size: 0.000023324 D,D2,D3,E+,E-,E = -7.64430 -7.80400 -7.48459 -10088.738706730306 -10088.738706696779 -10088.738702891394 Predicted gradient component = -0.0000167638 New energy: -7.8039990348 LBFGS step = 0.000023324 Function value and RMS = -7.8039990348 0.0003993123 after 6 LBFGS steps Eigenvalue % change = 0.000009394 Proposed step size: 0.000006538 D,D2,D3,E+,E-,E = -7.66292 -7.80400 -7.52185 -10088.738706742413 -10088.738706703298 -10088.738702891394 Predicted gradient component = -0.0000195578 New energy: -7.8039991163 LBFGS step = 0.000006538 Function value and RMS = -7.8039991163 0.0002820683 after 7 LBFGS steps Eigenvalue % change = 0.000001044 Diagonal inverse Hessian elements = 0.0002082853 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.803999 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000002 -7.803999 -0.000000 0.500000 0.000135 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7387028635 0.0010204841 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001585503 New energy: -10088.7387057096 LBFGS step = 0.000158550 Function value and RMS = -10088.7387057096 0.0008819889 after 1 LBFGS steps Proposed step size: 0.0007570506 New energy: -10088.7387094786 LBFGS step = 0.000757051 Function value and RMS = -10088.7387094786 0.0010474702 after 2 LBFGS steps Proposed step size: 0.0019733183 New energy: -10088.7387148095 LBFGS step = 0.001973318 Function value and RMS = -10088.7387148095 0.0014643328 after 3 LBFGS steps Proposed step size: 0.0040128720 New energy: -10088.7387193162 LBFGS step = 0.004012872 Function value and RMS = -10088.7387193162 0.0018957928 after 4 LBFGS steps Proposed step size: 0.0005847966 New energy: -10088.7387242913 LBFGS step = 0.000584797 Function value and RMS = -10088.7387242913 0.0008911902 after 5 LBFGS steps Proposed step size: 0.0008298590 New energy: -10088.7387275435 LBFGS step = 0.000829859 Function value and RMS = -10088.7387275435 0.0010156573 after 6 LBFGS steps Proposed step size: 0.0013662075 New energy: -10088.7387315547 LBFGS step = 0.001366208 Function value and RMS = -10088.7387315547 0.0011836157 after 7 LBFGS steps Proposed step size: 0.0040513488 New energy: -10088.7387323910 LBFGS step = 0.004051349 Function value and RMS = -10088.7387323910 0.0033873987 after 8 LBFGS steps Proposed step size: 0.0002687272 New energy: -10088.7387405317 LBFGS step = 0.000268727 Function value and RMS = -10088.7387405317 0.0010074727 after 9 LBFGS steps Proposed step size: 0.0003716527 New energy: -10088.7387430426 LBFGS step = 0.000371653 Function value and RMS = -10088.7387430426 0.0007983294 after 10 LBFGS steps Proposed step size: 0.0014341403 New energy: -10088.7387469169 LBFGS step = 0.001434140 Function value and RMS = -10088.7387469169 0.0010750146 after 11 LBFGS steps Proposed step size: 0.0024332083 New energy: -10088.7387517067 LBFGS step = 0.002433208 Function value and RMS = -10088.7387517067 0.0015941740 after 12 LBFGS steps Proposed step size: 0.0037306606 New energy: -10088.7387573784 LBFGS step = 0.003730661 Function value and RMS = -10088.7387573784 0.0013139437 after 13 LBFGS steps Proposed step size: 0.0015254098 New energy: -10088.7387623843 LBFGS step = 0.001525410 Function value and RMS = -10088.7387623843 0.0009895647 after 14 LBFGS steps Proposed step size: 0.0023684132 New energy: -10088.7387691820 LBFGS step = 0.002368413 Function value and RMS = -10088.7387691820 0.0015521955 after 15 LBFGS steps Proposed step size: 0.0020676906 New energy: -10088.7387734167 LBFGS step = 0.002067691 Function value and RMS = -10088.7387734167 0.0018816034 after 16 LBFGS steps Proposed step size: 0.0011157530 New energy: -10088.7387778461 LBFGS step = 0.001115753 Function value and RMS = -10088.7387778461 0.0012764088 after 17 LBFGS steps Proposed step size: 0.0031979093 New energy: -10088.7387849456 LBFGS step = 0.003197909 Function value and RMS = -10088.7387849456 0.0011231431 after 18 LBFGS steps Proposed step size: 0.0017638110 New energy: -10088.7387878438 LBFGS step = 0.001763811 Function value and RMS = -10088.7387878438 0.0015311676 after 19 LBFGS steps Proposed step size: 0.0016102095 New energy: -10088.7387916530 LBFGS step = 0.001610210 Function value and RMS = -10088.7387916530 0.0012731207 after 20 LBFGS steps Proposed step size: 0.0037051797 New energy: -10088.7387979468 LBFGS step = 0.003705180 Function value and RMS = -10088.7387979468 0.0019392862 after 21 LBFGS steps Proposed step size: 0.0018059209 New energy: -10088.7388023315 LBFGS step = 0.001805921 Function value and RMS = -10088.7388023315 0.0013426476 after 22 LBFGS steps Proposed step size: 0.0003587924 New energy: -10088.7388050016 LBFGS step = 0.000358792 Function value and RMS = -10088.7388050016 0.0009921641 after 23 LBFGS steps Proposed step size: 0.0008103017 New energy: -10088.7388114659 LBFGS step = 0.000810302 Function value and RMS = -10088.7388114659 0.0010315887 after 24 LBFGS steps Proposed step size: 0.0026308326 New energy: -10088.7388140839 LBFGS step = 0.002630833 Function value and RMS = -10088.7388140839 0.0023094078 after 25 LBFGS steps Proposed step size: 0.0011080709 New energy: -10088.7388183465 LBFGS step = 0.001108071 Function value and RMS = -10088.7388183465 0.0012565024 after 26 LBFGS steps Proposed step size: 0.0028960178 New energy: -10088.7388235712 LBFGS step = 0.002896018 Function value and RMS = -10088.7388235712 0.0010151788 after 27 LBFGS steps Proposed step size: 0.0022581816 New energy: -10088.7388275852 LBFGS step = 0.002258182 Function value and RMS = -10088.7388275852 0.0011877287 after 28 LBFGS steps Proposed step size: 0.0035647189 New energy: -10088.7388359234 LBFGS step = 0.003564719 Function value and RMS = -10088.7388359234 0.0013606109 after 29 LBFGS steps Proposed step size: 0.0066046275 New energy: -10088.7388124745 LBFGS step = 0.006604628 Function value and RMS = -10088.7388124745 0.0073216718 after 30 LBFGS steps Proposed step size: 0.0025303436 New energy: -10088.7388458513 LBFGS step = 0.002530344 Function value and RMS = -10088.7388458513 0.0010894696 after 31 LBFGS steps Proposed step size: 0.0002057404 New energy: -10088.7388481153 LBFGS step = 0.000205740 Function value and RMS = -10088.7388481153 0.0008535075 after 32 LBFGS steps Proposed step size: 0.0011596006 New energy: -10088.7388547929 LBFGS step = 0.001159601 Function value and RMS = -10088.7388547929 0.0011035976 after 33 LBFGS steps Proposed step size: 0.0029656536 New energy: -10088.7388590267 LBFGS step = 0.002965654 Function value and RMS = -10088.7388590267 0.0022162803 after 34 LBFGS steps Proposed step size: 0.0022540789 New energy: -10088.7388647385 LBFGS step = 0.002254079 Function value and RMS = -10088.7388647385 0.0012063468 after 35 LBFGS steps Proposed step size: 0.0026913049 New energy: -10088.7388697695 LBFGS step = 0.002691305 Function value and RMS = -10088.7388697695 0.0009076235 after 36 LBFGS steps Proposed step size: 0.0025947580 New energy: -10088.7388737928 LBFGS step = 0.002594758 Function value and RMS = -10088.7388737928 0.0012353552 after 37 LBFGS steps Proposed step size: 0.0035639318 New energy: -10088.7388791051 LBFGS step = 0.003563932 Function value and RMS = -10088.7388791051 0.0017853973 after 38 LBFGS steps Proposed step size: 0.0015160665 New energy: -10088.7388849631 LBFGS step = 0.001516067 Function value and RMS = -10088.7388849631 0.0012624357 after 39 LBFGS steps Proposed step size: 0.0008573080 New energy: -10088.7388907075 LBFGS step = 0.000857308 Function value and RMS = -10088.7388907075 0.0010840555 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009222191 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0010841 Beginning of optimization cycle 27. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74581 -7.79946 -7.69216 -10088.738894576207 -10088.738894584589 -10088.738890707493 Predicted gradient component = 0.0000041910 Function value and RMS = -7.7994575190 0.0012746733 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0826082737 ,factor on device: 0.0826082737 ,G norm: 0.0826082737 Proposed step size: 0.0082608274 D,D2,D3,E+,E-,E = -7.78958 -7.79863 -7.78053 -10088.738894539885 -10088.738894664682 -10088.738890707493 Predicted gradient component = 0.0000623986 New energy: -7.7986338355 Function increased from -7.7994575190 to -7.7986338355 - reducing step size to 0.0000682413 D,D2,D3,E+,E-,E = -7.79703 -7.79945 -7.79461 -10088.738894568756 -10088.738894643262 -10088.738890707493 Predicted gradient component = 0.0000372529 New energy: -7.7994543697 LBFGS step = 0.000068241 Function value and RMS = -7.7994543697 0.0031842193 after 1 LBFGS steps Eigenvalue % change = 0.000040379 Proposed step size: 0.000043792 D,D2,D3,E+,E-,E = -7.79983 -7.79946 -7.80019 -10088.738894562237 -10088.738894652575 -10088.738890707493 Predicted gradient component = 0.0000451691 New energy: -7.7994586581 LBFGS step = 0.000043792 Function value and RMS = -7.7994586581 0.0004025724 after 2 LBFGS steps Eigenvalue % change = 0.000054983 Proposed step size: 0.000006005 D,D2,D3,E+,E-,E = -7.78027 -7.79946 -7.76108 -10088.738894562237 -10088.738894633017 -10088.738890707493 Predicted gradient component = 0.0000353903 New energy: -7.7994587888 LBFGS step = 0.000006005 Function value and RMS = -7.7994587888 0.0003314575 after 3 LBFGS steps Eigenvalue % change = 0.000001677 Proposed step size: 0.000045863 D,D2,D3,E+,E-,E = -7.72439 -7.79946 -7.64932 -10088.738894527778 -10088.738894611597 -10088.738890707493 Predicted gradient component = 0.0000419095 New energy: -7.7994593223 LBFGS step = 0.000045863 Function value and RMS = -7.7994593223 0.0005228140 after 4 LBFGS steps Eigenvalue % change = 0.000006839 Proposed step size: 0.000033192 D,D2,D3,E+,E-,E = -7.75792 -7.79946 -7.71637 -10088.738894534297 -10088.738894638605 -10088.738890707493 Predicted gradient component = 0.0000521541 New energy: -7.7994594240 LBFGS step = 0.000033192 Function value and RMS = -7.7994594240 0.0008459475 after 5 LBFGS steps Eigenvalue % change = 0.000001304 Proposed step size: 0.000005684 D,D2,D3,E+,E-,E = -7.76630 -7.79946 -7.73314 -10088.738894565962 -10088.738894615322 -10088.738890707493 Predicted gradient component = 0.0000246800 New energy: -7.7994596644 LBFGS step = 0.000005684 Function value and RMS = -7.7994596644 0.0004086605 after 6 LBFGS steps Eigenvalue % change = 0.000003082 Proposed step size: 0.000016012 D,D2,D3,E+,E-,E = -7.73929 -7.79946 -7.67912 -10088.738894540817 -10088.738894613460 -10088.738890707493 Predicted gradient component = 0.0000363216 New energy: -7.7994598612 LBFGS step = 0.000016012 Function value and RMS = -7.7994598612 0.0002854993 after 7 LBFGS steps Eigenvalue % change = 0.000002524 Diagonal inverse Hessian elements = 0.0002057417 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.799460 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000005 -7.799460 -0.000001 0.500000 0.000136 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7388906647 0.0010840556 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0008506519 New energy: -10088.7388950335 LBFGS step = 0.000850652 Function value and RMS = -10088.7388950335 0.0014733287 after 1 LBFGS steps Proposed step size: 0.0014482459 New energy: -10088.7388999136 LBFGS step = 0.001448246 Function value and RMS = -10088.7388999136 0.0012218776 after 2 LBFGS steps Proposed step size: 0.0030254395 New energy: -10088.7389058527 LBFGS step = 0.003025440 Function value and RMS = -10088.7389058527 0.0012688276 after 3 LBFGS steps Proposed step size: 0.0032109429 New energy: -10088.7389106844 LBFGS step = 0.003210943 Function value and RMS = -10088.7389106844 0.0015467633 after 4 LBFGS steps Proposed step size: 0.0014292219 New energy: -10088.7389147775 LBFGS step = 0.001429222 Function value and RMS = -10088.7389147775 0.0011325867 after 5 LBFGS steps Proposed step size: 0.0020674520 New energy: -10088.7389202192 LBFGS step = 0.002067452 Function value and RMS = -10088.7389202192 0.0011236799 after 6 LBFGS steps Proposed step size: 0.0015494585 New energy: -10088.7389246980 LBFGS step = 0.001549458 Function value and RMS = -10088.7389246980 0.0014984686 after 7 LBFGS steps Proposed step size: 0.0014644778 New energy: -10088.7389296079 LBFGS step = 0.001464478 Function value and RMS = -10088.7389296079 0.0011281069 after 8 LBFGS steps Proposed step size: 0.0014966960 New energy: -10088.7389343306 LBFGS step = 0.001496696 Function value and RMS = -10088.7389343306 0.0013354914 after 9 LBFGS steps Proposed step size: 0.0011810499 New energy: -10088.7389387144 LBFGS step = 0.001181050 Function value and RMS = -10088.7389387144 0.0011914523 after 10 LBFGS steps Proposed step size: 0.0013554352 New energy: -10088.7389429249 LBFGS step = 0.001355435 Function value and RMS = -10088.7389429249 0.0011145718 after 11 LBFGS steps Proposed step size: 0.0029948562 New energy: -10088.7389477305 LBFGS step = 0.002994856 Function value and RMS = -10088.7389477305 0.0015302804 after 12 LBFGS steps Proposed step size: 0.0015798704 New energy: -10088.7389522288 LBFGS step = 0.001579870 Function value and RMS = -10088.7389522288 0.0010439110 after 13 LBFGS steps Proposed step size: 0.0014552254 New energy: -10088.7389565539 LBFGS step = 0.001455225 Function value and RMS = -10088.7389565539 0.0011387853 after 14 LBFGS steps Proposed step size: 0.0025137130 New energy: -10088.7389615234 LBFGS step = 0.002513713 Function value and RMS = -10088.7389615234 0.0015663786 after 15 LBFGS steps Proposed step size: 0.0026089107 New energy: -10088.7389664585 LBFGS step = 0.002608911 Function value and RMS = -10088.7389664585 0.0013984974 after 16 LBFGS steps Proposed step size: 0.0008872678 New energy: -10088.7389703477 LBFGS step = 0.000887268 Function value and RMS = -10088.7389703477 0.0009906602 after 17 LBFGS steps Proposed step size: 0.0017882716 New energy: -10088.7389755556 LBFGS step = 0.001788272 Function value and RMS = -10088.7389755556 0.0011600770 after 18 LBFGS steps Proposed step size: 0.0015397209 New energy: -10088.7389794420 LBFGS step = 0.001539721 Function value and RMS = -10088.7389794420 0.0014096608 after 19 LBFGS steps Proposed step size: 0.0024575648 New energy: -10088.7389847822 LBFGS step = 0.002457565 Function value and RMS = -10088.7389847822 0.0011558447 after 20 LBFGS steps Proposed step size: 0.0033058802 New energy: -10088.7389881657 LBFGS step = 0.003305880 Function value and RMS = -10088.7389881657 0.0022332648 after 21 LBFGS steps Proposed step size: 0.0002265703 New energy: -10088.7389927413 LBFGS step = 0.000226570 Function value and RMS = -10088.7389927413 0.0010869757 after 22 LBFGS steps Proposed step size: 0.0002628524 New energy: -10088.7389962478 LBFGS step = 0.000262852 Function value and RMS = -10088.7389962478 0.0010426141 after 23 LBFGS steps Proposed step size: 0.0012186718 New energy: -10088.7390010972 LBFGS step = 0.001218672 Function value and RMS = -10088.7390010972 0.0012679038 after 24 LBFGS steps Proposed step size: 0.0025438481 New energy: -10088.7390067577 LBFGS step = 0.002543848 Function value and RMS = -10088.7390067577 0.0018836770 after 25 LBFGS steps Proposed step size: 0.0034484877 New energy: -10088.7390129268 LBFGS step = 0.003448488 Function value and RMS = -10088.7390129268 0.0012740609 after 26 LBFGS steps Proposed step size: 0.0011723043 New energy: -10088.7390174344 LBFGS step = 0.001172304 Function value and RMS = -10088.7390174344 0.0009484552 after 27 LBFGS steps Proposed step size: 0.0023871742 New energy: -10088.7390239229 LBFGS step = 0.002387174 Function value and RMS = -10088.7390239229 0.0014109550 after 28 LBFGS steps Proposed step size: 0.0018514559 New energy: -10088.7390270168 LBFGS step = 0.001851456 Function value and RMS = -10088.7390270168 0.0022817483 after 29 LBFGS steps Proposed step size: 0.0005534569 New energy: -10088.7390314350 LBFGS step = 0.000553457 Function value and RMS = -10088.7390314350 0.0013155290 after 30 LBFGS steps Proposed step size: 0.0015261232 New energy: -10088.7390373051 LBFGS step = 0.001526123 Function value and RMS = -10088.7390373051 0.0010481748 after 31 LBFGS steps Proposed step size: 0.0011433617 New energy: -10088.7390403599 LBFGS step = 0.001143362 Function value and RMS = -10088.7390403599 0.0011823538 after 32 LBFGS steps Proposed step size: 0.0033156377 New energy: -10088.7390485788 LBFGS step = 0.003315638 Function value and RMS = -10088.7390485788 0.0016278329 after 33 LBFGS steps Proposed step size: 0.0055790965 New energy: -10088.7390461061 LBFGS step = 0.005579097 Function value and RMS = -10088.7390461061 0.0037315158 after 34 LBFGS steps Proposed step size: 0.0018308065 New energy: -10088.7390566133 LBFGS step = 0.001830807 Function value and RMS = -10088.7390566133 0.0008532001 after 35 LBFGS steps Proposed step size: 0.0000968864 New energy: -10088.7390585169 LBFGS step = 0.000096886 Function value and RMS = -10088.7390585169 0.0007780072 after 36 LBFGS steps Proposed step size: 0.0009800999 New energy: -10088.7390630376 LBFGS step = 0.000980100 Function value and RMS = -10088.7390630376 0.0010472878 after 37 LBFGS steps Proposed step size: 0.0022488831 New energy: -10088.7390676504 LBFGS step = 0.002248883 Function value and RMS = -10088.7390676504 0.0018442923 after 38 LBFGS steps Proposed step size: 0.0031268931 New energy: -10088.7390732309 LBFGS step = 0.003126893 Function value and RMS = -10088.7390732309 0.0010976921 after 39 LBFGS steps Proposed step size: 0.0017723131 New energy: -10088.7390771769 LBFGS step = 0.001772313 Function value and RMS = -10088.7390771769 0.0008421145 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008926453 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0008421 Beginning of optimization cycle 28. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81193 -7.79786 -7.82601 -10088.739081055857 -10088.739081109874 -10088.739077176899 Predicted gradient component = 0.0000270084 Function value and RMS = -7.7978615189 0.0161806659 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.9536279371 ,factor on device: 0.9536279371 ,G norm: 1.0486269971 Proposed step size: 0.1048626997 D,D2,D3,E+,E-,E = 14.80617 14.74056 14.87177 -10088.739069903269 -10088.739069644362 -10088.739077176899 Predicted gradient component = -0.0001294538 New energy: 14.7405626029 Function increased from -7.7978615189 to 14.7405626029 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.56048 -7.57968 -7.54127 -10088.739080964588 -10088.739080949686 -10088.739077176899 Predicted gradient component = -0.0000074506 New energy: -7.5796829915 Function increased from -7.7978615189 to -7.5796829915 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.82683 -7.79662 -7.85705 -10088.739081063308 -10088.739081117325 -10088.739077176899 Predicted gradient component = 0.0000270084 New energy: -7.7966232766 Function increased from -7.7978615189 to -7.7966232766 - reducing step size to 0.0001000000 Warning: a step size cannot be found where the maximum allowed function increase is not exceeded Function value and RMS = -7.7966232766 0.0549284843 after 1 LBFGS steps Eigenvalue % change = 0.015881777 Proposed step size: 0.000076846 D,D2,D3,E+,E-,E = -7.81752 -7.79688 -7.83816 -10088.739081064239 -10088.739081107080 -10088.739077176899 Predicted gradient component = 0.0000214204 New energy: -7.7968816822 LBFGS step = 0.000076846 Function value and RMS = -7.7968816822 0.0494449257 after 2 LBFGS steps Eigenvalue % change = 0.003314217 Proposed step size: 0.000691190 D,D2,D3,E+,E-,E = -7.79051 -7.79798 -7.78304 -10088.739081048407 -10088.739081095904 -10088.739077176899 Predicted gradient component = 0.0000237487 New energy: -7.7979841995 LBFGS step = 0.000691190 Function value and RMS = -7.7979841995 0.0006266472 after 3 LBFGS steps Eigenvalue % change = 0.014138491 Proposed step size: 0.000008764 D,D2,D3,E+,E-,E = -7.74674 -7.79798 -7.69550 -10088.739081043750 -10088.739081056789 -10088.739077176899 Predicted gradient component = 0.0000065193 New energy: -7.7979845496 LBFGS step = 0.000008764 Function value and RMS = -7.7979845496 0.0005261815 after 4 LBFGS steps Eigenvalue % change = 0.000004490 Proposed step size: 0.000068577 D,D2,D3,E+,E-,E = -7.73929 -7.79799 -7.68060 -10088.739081049338 -10088.739081043750 -10088.739077176899 Predicted gradient component = -0.0000027940 New energy: -7.7979853690 LBFGS step = 0.000068577 Function value and RMS = -7.7979853690 0.0010697535 after 5 LBFGS steps Eigenvalue % change = 0.000010507 Proposed step size: 0.000034391 D,D2,D3,E+,E-,E = -7.76164 -7.79799 -7.72530 -10088.739081053063 -10088.739081062376 -10088.739077176899 Predicted gradient component = 0.0000046566 New energy: -7.7979855347 LBFGS step = 0.000034391 Function value and RMS = -7.7979855347 0.0011226366 after 6 LBFGS steps Eigenvalue % change = 0.000002126 Proposed step size: 0.000018502 D,D2,D3,E+,E-,E = -7.73091 -7.79799 -7.66383 -10088.739081020467 -10088.739081064239 -10088.739077176899 Predicted gradient component = 0.0000218861 New energy: -7.7979859136 LBFGS step = 0.000018502 Function value and RMS = -7.7979859136 0.0003674186 after 7 LBFGS steps Eigenvalue % change = 0.000004858 Proposed step size: 0.000006756 D,D2,D3,E+,E-,E = -7.73463 -7.79799 -7.67128 -10088.739081026055 -10088.739081062376 -10088.739077176899 Predicted gradient component = 0.0000181608 New energy: -7.7979860487 LBFGS step = 0.000006756 Function value and RMS = -7.7979860487 0.0002888216 after 8 LBFGS steps Eigenvalue % change = 0.000001733 Diagonal inverse Hessian elements = 0.0002444102 Reason for termination: Convergence achieved Smallest eigenvalue converged in 8 steps value is -7.797986 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000006 -7.797986 -0.000001 0.500000 0.000139 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7390771974 0.0008421145 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0028309114 New energy: -10088.7390818410 LBFGS step = 0.002830911 Function value and RMS = -10088.7390818410 0.0015120410 after 1 LBFGS steps Proposed step size: 0.0019888349 New energy: -10088.7390854647 LBFGS step = 0.001988835 Function value and RMS = -10088.7390854647 0.0015118814 after 2 LBFGS steps Proposed step size: 0.0005433882 New energy: -10088.7390888976 LBFGS step = 0.000543388 Function value and RMS = -10088.7390888976 0.0011099156 after 3 LBFGS steps Proposed step size: 0.0021044549 New energy: -10088.7390949773 LBFGS step = 0.002104455 Function value and RMS = -10088.7390949773 0.0013383999 after 4 LBFGS steps Proposed step size: 0.0015830004 New energy: -10088.7390971649 LBFGS step = 0.001583000 Function value and RMS = -10088.7390971649 0.0017100863 after 5 LBFGS steps Proposed step size: 0.0003802721 New energy: -10088.7390994774 LBFGS step = 0.000380272 Function value and RMS = -10088.7390994774 0.0011046494 after 6 LBFGS steps Proposed step size: 0.0022961971 New energy: -10088.7391045745 LBFGS step = 0.002296197 Function value and RMS = -10088.7391045745 0.0008987172 after 7 LBFGS steps Proposed step size: 0.0014197144 New energy: -10088.7391071189 LBFGS step = 0.001419714 Function value and RMS = -10088.7391071189 0.0010242577 after 8 LBFGS steps Proposed step size: 0.0038769129 New energy: -10088.7391144941 LBFGS step = 0.003876913 Function value and RMS = -10088.7391144941 0.0016410124 after 9 LBFGS steps Proposed step size: 0.0046785957 New energy: -10088.7391135860 LBFGS step = 0.004678596 Function value and RMS = -10088.7391135860 0.0031761607 after 10 LBFGS steps Proposed step size: 0.0015293169 New energy: -10088.7391215852 LBFGS step = 0.001529317 Function value and RMS = -10088.7391215852 0.0008150112 after 11 LBFGS steps Proposed step size: 0.0002756473 New energy: -10088.7391232299 LBFGS step = 0.000275647 Function value and RMS = -10088.7391232299 0.0007141577 after 12 LBFGS steps Proposed step size: 0.0006757843 New energy: -10088.7391270734 LBFGS step = 0.000675784 Function value and RMS = -10088.7391270734 0.0010656687 after 13 LBFGS steps Proposed step size: 0.0021063064 New energy: -10088.7391309589 LBFGS step = 0.002106306 Function value and RMS = -10088.7391309589 0.0017372792 after 14 LBFGS steps Proposed step size: 0.0023172232 New energy: -10088.7391353259 LBFGS step = 0.002317223 Function value and RMS = -10088.7391353259 0.0010624386 after 15 LBFGS steps Proposed step size: 0.0026026395 New energy: -10088.7391391201 LBFGS step = 0.002602640 Function value and RMS = -10088.7391391201 0.0008468739 after 16 LBFGS steps Proposed step size: 0.0025132447 New energy: -10088.7391426638 LBFGS step = 0.002513245 Function value and RMS = -10088.7391426638 0.0013535778 after 17 LBFGS steps Proposed step size: 0.0017588702 New energy: -10088.7391463500 LBFGS step = 0.001758870 Function value and RMS = -10088.7391463500 0.0012014630 after 18 LBFGS steps Proposed step size: 0.0016686886 New energy: -10088.7391512161 LBFGS step = 0.001668689 Function value and RMS = -10088.7391512161 0.0010941769 after 19 LBFGS steps Proposed step size: 0.0016414294 New energy: -10088.7391547253 LBFGS step = 0.001641429 Function value and RMS = -10088.7391547253 0.0017820018 after 20 LBFGS steps Proposed step size: 0.0002143407 New energy: -10088.7391584124 LBFGS step = 0.000214341 Function value and RMS = -10088.7391584124 0.0010187924 after 21 LBFGS steps Proposed step size: 0.0006581375 New energy: -10088.7391619915 LBFGS step = 0.000658137 Function value and RMS = -10088.7391619915 0.0010376770 after 22 LBFGS steps Proposed step size: 0.0019245596 New energy: -10088.7391661955 LBFGS step = 0.001924560 Function value and RMS = -10088.7391661955 0.0012133309 after 23 LBFGS steps Proposed step size: 0.0038714761 New energy: -10088.7391686849 LBFGS step = 0.003871476 Function value and RMS = -10088.7391686849 0.0027374894 after 24 LBFGS steps Proposed step size: 0.0013607418 New energy: -10088.7391742561 LBFGS step = 0.001360742 Function value and RMS = -10088.7391742561 0.0010965321 after 25 LBFGS steps Proposed step size: 0.0012608903 New energy: -10088.7391775493 LBFGS step = 0.001260890 Function value and RMS = -10088.7391775493 0.0008794824 after 26 LBFGS steps Proposed step size: 0.0019517112 New energy: -10088.7391816312 LBFGS step = 0.001951711 Function value and RMS = -10088.7391816312 0.0011928133 after 27 LBFGS steps Proposed step size: 0.0026007870 New energy: -10088.7391874297 LBFGS step = 0.002600787 Function value and RMS = -10088.7391874297 0.0013450601 after 28 LBFGS steps Proposed step size: 0.0062004101 New energy: -10088.7391814273 LBFGS step = 0.006200410 Function value and RMS = -10088.7391814273 0.0047321622 after 29 LBFGS steps Proposed step size: 0.0019758343 New energy: -10088.7391959485 LBFGS step = 0.001975834 Function value and RMS = -10088.7391959485 0.0009372560 after 30 LBFGS steps Proposed step size: 0.0001543719 New energy: -10088.7391978344 LBFGS step = 0.000154372 Function value and RMS = -10088.7391978344 0.0007326876 after 31 LBFGS steps Proposed step size: 0.0010372690 New energy: -10088.7392018866 LBFGS step = 0.001037269 Function value and RMS = -10088.7392018866 0.0009847032 after 32 LBFGS steps Proposed step size: 0.0020438150 New energy: -10088.7392060924 LBFGS step = 0.002043815 Function value and RMS = -10088.7392060924 0.0012234365 after 33 LBFGS steps Proposed step size: 0.0055630319 New energy: -10088.7392081367 LBFGS step = 0.005563032 Function value and RMS = -10088.7392081367 0.0025538383 after 34 LBFGS steps Proposed step size: 0.0000953599 New energy: -10088.7392140562 LBFGS step = 0.000095360 Function value and RMS = -10088.7392140562 0.0008456266 after 35 LBFGS steps Proposed step size: 0.0003576192 New energy: -10088.7392162997 LBFGS step = 0.000357619 Function value and RMS = -10088.7392162997 0.0008650077 after 36 LBFGS steps Proposed step size: 0.0014945187 New energy: -10088.7392202755 LBFGS step = 0.001494519 Function value and RMS = -10088.7392202755 0.0011435673 after 37 LBFGS steps Proposed step size: 0.0028985232 New energy: -10088.7392246174 LBFGS step = 0.002898523 Function value and RMS = -10088.7392246174 0.0021868952 after 38 LBFGS steps Proposed step size: 0.0026641183 New energy: -10088.7392298291 LBFGS step = 0.002664118 Function value and RMS = -10088.7392298291 0.0010669496 after 39 LBFGS steps Proposed step size: 0.0011535024 New energy: -10088.7392329164 LBFGS step = 0.001153502 Function value and RMS = -10088.7392329164 0.0007864881 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006806025 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007865 Beginning of optimization cycle 29. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71787 -7.79979 -7.63595 -10088.739236790687 -10088.739236759953 -10088.739232916385 Predicted gradient component = -0.0000153668 Function value and RMS = -7.7997912800 0.0144800985 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.9384176378 ,factor on device: 0.9384176378 ,G norm: 0.9384176378 Proposed step size: 0.0938417638 D,D2,D3,E+,E-,E = 9.78541 9.75826 9.81255 -10088.739228103310 -10088.739227944054 -10088.739232916385 Predicted gradient component = -0.0000796281 New energy: 9.7582624630 Function increased from -7.7997912800 to 9.7582624630 - reducing step size to 0.0088062766 D,D2,D3,E+,E-,E = -7.48783 -7.63030 -7.34537 -10088.739236679859 -10088.739236640744 -10088.739232916385 Predicted gradient component = -0.0000195578 New energy: -7.6302996209 Function increased from -7.7997912800 to -7.6302996209 - reducing step size to 0.0008806277 D,D2,D3,E+,E-,E = -7.76723 -7.79884 -7.73562 -10088.739236792549 -10088.739236807451 -10088.739232916385 Predicted gradient component = 0.0000074506 New energy: -7.7988399857 Function increased from -7.7997912800 to -7.7988399857 - reducing step size to 0.0000880628 Warning: a step size cannot be found where the maximum allowed function increase is not exceeded Function value and RMS = -7.7988399857 0.0482300412 after 1 LBFGS steps Eigenvalue % change = 0.012197894 Proposed step size: 0.000067418 D,D2,D3,E+,E-,E = -7.76071 -7.79904 -7.72238 -10088.739236778580 -10088.739236814901 -10088.739232916385 Predicted gradient component = 0.0000181608 New energy: -7.7990391711 LBFGS step = 0.000067418 Function value and RMS = -7.7990391711 0.0434140261 after 2 LBFGS steps Eigenvalue % change = 0.002553974 Proposed step size: 0.000606452 D,D2,D3,E+,E-,E = -7.73743 -7.79989 -7.67497 -10088.739236798137 -10088.739236772060 -10088.739232916385 Predicted gradient component = -0.0000130385 New energy: -7.7998890134 LBFGS step = 0.000606452 Function value and RMS = -7.7998890134 0.0005531377 after 3 LBFGS steps Eigenvalue % change = 0.010895570 Proposed step size: 0.000007725 D,D2,D3,E+,E-,E = -7.75419 -7.79989 -7.70849 -10088.739236792549 -10088.739236794412 -10088.739232916385 Predicted gradient component = 0.0000009313 New energy: -7.7998892885 LBFGS step = 0.000007725 Function value and RMS = -7.7998892885 0.0004961436 after 4 LBFGS steps Eigenvalue % change = 0.000003526 Proposed step size: 0.000105489 D,D2,D3,E+,E-,E = -7.80635 -7.79989 -7.81280 -10088.739236840047 -10088.739236799069 -10088.739232916385 Predicted gradient component = -0.0000204891 New energy: -7.7998906585 LBFGS step = 0.000105489 Function value and RMS = -7.7998906585 0.0009210682 after 5 LBFGS steps Eigenvalue % change = 0.000017565 Proposed step size: 0.000070213 D,D2,D3,E+,E-,E = -7.71228 -7.79989 -7.62468 -10088.739236801863 -10088.739236743189 -10088.739232916385 Predicted gradient component = -0.0000293367 New energy: -7.7998892628 LBFGS step = 0.000070213 Function value and RMS = -7.7998892628 0.0025209275 after 6 LBFGS steps Eigenvalue % change = 0.000017894 Proposed step size: 0.000049705 D,D2,D3,E+,E-,E = -7.76816 -7.79989 -7.73643 -10088.739236806519 -10088.739236794412 -10088.739232916385 Predicted gradient component = -0.0000060536 New energy: -7.7998912118 LBFGS step = 0.000049705 Function value and RMS = -7.7998912118 0.0004162063 after 7 LBFGS steps Eigenvalue % change = 0.000024988 Proposed step size: 0.000007013 D,D2,D3,E+,E-,E = -7.75419 -7.79989 -7.70849 -10088.739236811176 -10088.739236775786 -10088.739232916385 Predicted gradient component = -0.0000176951 New energy: -7.7998913481 LBFGS step = 0.000007013 Function value and RMS = -7.7998913481 0.0003395983 after 8 LBFGS steps Eigenvalue % change = 0.000001748 Proposed step size: 0.000070436 D,D2,D3,E+,E-,E = -7.78120 -7.79989 -7.76251 -10088.739236787893 -10088.739236826077 -10088.739232916385 Predicted gradient component = 0.0000190921 New energy: -7.7998919899 LBFGS step = 0.000070436 Function value and RMS = -7.7998919899 0.0003992303 after 9 LBFGS steps Eigenvalue % change = 0.000008228 Proposed step size: 0.000039605 D,D2,D3,E+,E-,E = -7.74022 -7.79989 -7.68055 -10088.739236802794 -10088.739236770198 -10088.739232916385 Predicted gradient component = -0.0000162981 New energy: -7.7998922482 LBFGS step = 0.000039605 Function value and RMS = -7.7998922482 0.0003545548 after 10 LBFGS steps Eigenvalue % change = 0.000003311 Proposed step size: 0.000067286 D,D2,D3,E+,E-,E = -7.76909 -7.79989 -7.73829 -10088.739236819558 -10088.739236782305 -10088.739232916385 Predicted gradient component = -0.0000186265 New energy: -7.7998922313 LBFGS step = 0.000067286 Function value and RMS = -7.7998922313 0.0008779087 after 11 LBFGS steps Eigenvalue % change = 0.000000216 Proposed step size: 0.000017295 D,D2,D3,E+,E-,E = -7.76909 -7.79989 -7.73829 -10088.739236806519 -10088.739236795343 -10088.739232916385 Predicted gradient component = -0.0000055879 New energy: -7.7998924968 LBFGS step = 0.000017295 Function value and RMS = -7.7998924968 0.0001634569 after 12 LBFGS steps Eigenvalue % change = 0.000003403 Diagonal inverse Hessian elements = 0.0001547865 Reason for termination: Convergence achieved Smallest eigenvalue converged in 12 steps value is -7.799892 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000006 -7.799892 -0.000001 0.500000 0.000138 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7392329182 0.0007864881 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0015003509 New energy: -10088.7392362365 LBFGS step = 0.001500351 Function value and RMS = -10088.7392362365 0.0011104286 after 1 LBFGS steps Proposed step size: 0.0020123132 New energy: -10088.7392392680 LBFGS step = 0.002012313 Function value and RMS = -10088.7392392680 0.0015337243 after 2 LBFGS steps Proposed step size: 0.0015001784 New energy: -10088.7392430948 LBFGS step = 0.001500178 Function value and RMS = -10088.7392430948 0.0011446209 after 3 LBFGS steps Proposed step size: 0.0030213737 New energy: -10088.7392489649 LBFGS step = 0.003021374 Function value and RMS = -10088.7392489649 0.0012269501 after 4 LBFGS steps Proposed step size: 0.0024280250 New energy: -10088.7392518055 LBFGS step = 0.002428025 Function value and RMS = -10088.7392518055 0.0017524982 after 5 LBFGS steps Proposed step size: 0.0002817482 New energy: -10088.7392548248 LBFGS step = 0.000281748 Function value and RMS = -10088.7392548248 0.0011321280 after 6 LBFGS steps Proposed step size: 0.0014572948 New energy: -10088.7392595829 LBFGS step = 0.001457295 Function value and RMS = -10088.7392595829 0.0008972328 after 7 LBFGS steps Proposed step size: 0.0014747151 New energy: -10088.7392623927 LBFGS step = 0.001474715 Function value and RMS = -10088.7392623927 0.0009567951 after 8 LBFGS steps Proposed step size: 0.0038649151 New energy: -10088.7392656170 LBFGS step = 0.003864915 Function value and RMS = -10088.7392656170 0.0022736517 after 9 LBFGS steps Proposed step size: 0.0017955439 New energy: -10088.7392702652 LBFGS step = 0.001795544 Function value and RMS = -10088.7392702652 0.0009531738 after 10 LBFGS steps Proposed step size: 0.0004216984 New energy: -10088.7392725619 LBFGS step = 0.000421698 Function value and RMS = -10088.7392725619 0.0008119489 after 11 LBFGS steps Proposed step size: 0.0013044905 New energy: -10088.7392762527 LBFGS step = 0.001304490 Function value and RMS = -10088.7392762527 0.0009806935 after 12 LBFGS steps Proposed step size: 0.0024488475 New energy: -10088.7392793046 LBFGS step = 0.002448847 Function value and RMS = -10088.7392793046 0.0019685994 after 13 LBFGS steps Proposed step size: 0.0014938075 New energy: -10088.7392835636 LBFGS step = 0.001493808 Function value and RMS = -10088.7392835636 0.0010979024 after 14 LBFGS steps Proposed step size: 0.0020014294 New energy: -10088.7392878262 LBFGS step = 0.002001429 Function value and RMS = -10088.7392878262 0.0008299393 after 15 LBFGS steps Proposed step size: 0.0017026529 New energy: -10088.7392908540 LBFGS step = 0.001702653 Function value and RMS = -10088.7392908540 0.0010325355 after 16 LBFGS steps Proposed step size: 0.0029990755 New energy: -10088.7392939851 LBFGS step = 0.002999075 Function value and RMS = -10088.7392939851 0.0018943619 after 17 LBFGS steps Proposed step size: 0.0007642313 New energy: -10088.7392979972 LBFGS step = 0.000764231 Function value and RMS = -10088.7392979972 0.0009422697 after 18 LBFGS steps Proposed step size: 0.0006201118 New energy: -10088.7393012680 LBFGS step = 0.000620112 Function value and RMS = -10088.7393012680 0.0008740776 after 19 LBFGS steps Proposed step size: 0.0009785594 New energy: -10088.7393043358 LBFGS step = 0.000978559 Function value and RMS = -10088.7393043358 0.0010120288 after 20 LBFGS steps Proposed step size: 0.0027267496 New energy: -10088.7393062422 LBFGS step = 0.002726750 Function value and RMS = -10088.7393062422 0.0025776731 after 21 LBFGS steps Proposed step size: 0.0007388473 New energy: -10088.7393111391 LBFGS step = 0.000738847 Function value and RMS = -10088.7393111391 0.0009122518 after 22 LBFGS steps Proposed step size: 0.0006711616 New energy: -10088.7393131983 LBFGS step = 0.000671162 Function value and RMS = -10088.7393131983 0.0007065590 after 23 LBFGS steps Proposed step size: 0.0012795276 New energy: -10088.7393156141 LBFGS step = 0.001279528 Function value and RMS = -10088.7393156141 0.0008521094 after 24 LBFGS steps Proposed step size: 0.0017013915 New energy: -10088.7393192882 LBFGS step = 0.001701391 Function value and RMS = -10088.7393192882 0.0009501476 after 25 LBFGS steps Proposed step size: 0.0045456113 New energy: -10088.7393154250 LBFGS step = 0.004545611 Function value and RMS = -10088.7393154250 0.0036920629 after 26 LBFGS steps Proposed step size: 0.0014254220 New energy: -10088.7393244347 LBFGS step = 0.001425422 Function value and RMS = -10088.7393244347 0.0006942785 after 27 LBFGS steps Proposed step size: 0.0001533761 New energy: -10088.7393254284 LBFGS step = 0.000153376 Function value and RMS = -10088.7393254284 0.0005708165 after 28 LBFGS steps Proposed step size: 0.0006313360 New energy: -10088.7393280007 LBFGS step = 0.000631336 Function value and RMS = -10088.7393280007 0.0007491036 after 29 LBFGS steps Proposed step size: 0.0014772143 New energy: -10088.7393307183 LBFGS step = 0.001477214 Function value and RMS = -10088.7393307183 0.0012485544 after 30 LBFGS steps Proposed step size: 0.0024379927 New energy: -10088.7393339667 LBFGS step = 0.002437993 Function value and RMS = -10088.7393339667 0.0009744266 after 31 LBFGS steps Proposed step size: 0.0015132436 New energy: -10088.7393368511 LBFGS step = 0.001513244 Function value and RMS = -10088.7393368511 0.0007641491 after 32 LBFGS steps Proposed step size: 0.0023076359 New energy: -10088.7393400762 LBFGS step = 0.002307636 Function value and RMS = -10088.7393400762 0.0011148945 after 33 LBFGS steps Proposed step size: 0.0008493540 New energy: -10088.7393423365 LBFGS step = 0.000849354 Function value and RMS = -10088.7393423365 0.0010405514 after 34 LBFGS steps Proposed step size: 0.0007679968 New energy: -10088.7393450988 LBFGS step = 0.000767997 Function value and RMS = -10088.7393450988 0.0009457439 after 35 LBFGS steps Proposed step size: 0.0019450261 New energy: -10088.7393485382 LBFGS step = 0.001945026 Function value and RMS = -10088.7393485382 0.0014692445 after 36 LBFGS steps Proposed step size: 0.0014464530 New energy: -10088.7393513750 LBFGS step = 0.001446453 Function value and RMS = -10088.7393513750 0.0010945534 after 37 LBFGS steps Proposed step size: 0.0004531416 New energy: -10088.7393531278 LBFGS step = 0.000453142 Function value and RMS = -10088.7393531278 0.0008497526 after 38 LBFGS steps Proposed step size: 0.0021739494 New energy: -10088.7393573448 LBFGS step = 0.002173949 Function value and RMS = -10088.7393573448 0.0009673935 after 39 LBFGS steps Proposed step size: 0.0019001091 New energy: -10088.7393590482 LBFGS step = 0.001900109 Function value and RMS = -10088.7393590482 0.0015397451 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004071834 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0015397 Beginning of optimization cycle 30. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77561 -7.79723 -7.75399 -10088.739362938330 -10088.739362933673 -10088.739359048195 Predicted gradient component = -0.0000023283 Function value and RMS = -7.7972308834 0.0011746451 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0761257038 ,factor on device: 0.0761257038 ,G norm: 0.0761257038 Proposed step size: 0.0076125704 D,D2,D3,E+,E-,E = -7.77282 -7.79679 -7.74885 -10088.739362939261 -10088.739362929948 -10088.739359048195 Predicted gradient component = -0.0000046566 New energy: -7.7967872156 LBFGS step = 0.000579512 Function value and RMS = -7.7967872156 0.0298174012 after 1 LBFGS steps Eigenvalue % change = 0.005690392 Proposed step size: 0.000545877 D,D2,D3,E+,E-,E = -7.79144 -7.79723 -7.78566 -10088.739362979308 -10088.739362908527 -10088.739359048195 Predicted gradient component = -0.0000353903 New energy: -7.7972323047 LBFGS step = 0.000545877 Function value and RMS = -7.7972323047 0.0004683497 after 2 LBFGS steps Eigenvalue % change = 0.005708296 Proposed step size: 0.000008052 D,D2,D3,E+,E-,E = -7.74302 -7.79723 -7.68880 -10088.739362922497 -10088.739362916909 -10088.739359048195 Predicted gradient component = -0.0000027940 New energy: -7.7972324953 LBFGS step = 0.000008052 Function value and RMS = -7.7972324953 0.0003397987 after 3 LBFGS steps Eigenvalue % change = 0.000002444 Proposed step size: 0.000027188 D,D2,D3,E+,E-,E = -7.74674 -7.79723 -7.69625 -10088.739362936467 -10088.739362906665 -10088.739359048195 Predicted gradient component = -0.0000149012 New energy: -7.7972327436 LBFGS step = 0.000027188 Function value and RMS = -7.7972327436 0.0002780429 after 4 LBFGS steps Eigenvalue % change = 0.000003184 Diagonal inverse Hessian elements = 0.0006258535 Reason for termination: Convergence achieved Smallest eigenvalue converged in 4 steps value is -7.797233 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000006 -7.797233 -0.000001 0.500000 0.000125 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7393590324 0.0015397451 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004598757 New energy: -10088.7393611763 LBFGS step = 0.000459876 Function value and RMS = -10088.7393611763 0.0009814989 after 1 LBFGS steps Proposed step size: 0.0017383937 New energy: -10088.7393652517 LBFGS step = 0.001738394 Function value and RMS = -10088.7393652517 0.0008077339 after 2 LBFGS steps Proposed step size: 0.0010728353 New energy: -10088.7393673928 LBFGS step = 0.001072835 Function value and RMS = -10088.7393673928 0.0008684578 after 3 LBFGS steps Proposed step size: 0.0033043478 New energy: -10088.7393686287 LBFGS step = 0.003304348 Function value and RMS = -10088.7393686287 0.0027876861 after 4 LBFGS steps Proposed step size: 0.0006336722 New energy: -10088.7393737929 LBFGS step = 0.000633672 Function value and RMS = -10088.7393737929 0.0007460488 after 5 LBFGS steps Proposed step size: 0.0000536715 New energy: -10088.7393751768 LBFGS step = 0.000053672 Function value and RMS = -10088.7393751768 0.0005802999 after 6 LBFGS steps Proposed step size: 0.0007529427 New energy: -10088.7393773664 LBFGS step = 0.000752943 Function value and RMS = -10088.7393773664 0.0007670975 after 7 LBFGS steps Proposed step size: 0.0014310666 New energy: -10088.7393801240 LBFGS step = 0.001431067 Function value and RMS = -10088.7393801240 0.0012252583 after 8 LBFGS steps Proposed step size: 0.0024990159 New energy: -10088.7393837282 LBFGS step = 0.002499016 Function value and RMS = -10088.7393837282 0.0009942244 after 9 LBFGS steps Proposed step size: 0.0012715269 New energy: -10088.7393864738 LBFGS step = 0.001271527 Function value and RMS = -10088.7393864738 0.0007202611 after 10 LBFGS steps Proposed step size: 0.0020245116 New energy: -10088.7393899411 LBFGS step = 0.002024512 Function value and RMS = -10088.7393899411 0.0009942662 after 11 LBFGS steps Proposed step size: 0.0011033020 New energy: -10088.7393917907 LBFGS step = 0.001103302 Function value and RMS = -10088.7393917907 0.0013449743 after 12 LBFGS steps Proposed step size: 0.0005022600 New energy: -10088.7393939411 LBFGS step = 0.000502260 Function value and RMS = -10088.7393939411 0.0008568734 after 13 LBFGS steps Proposed step size: 0.0013850798 New energy: -10088.7393973172 LBFGS step = 0.001385080 Function value and RMS = -10088.7393973172 0.0007960495 after 14 LBFGS steps Proposed step size: 0.0009501705 New energy: -10088.7393992366 LBFGS step = 0.000950170 Function value and RMS = -10088.7393992366 0.0009514997 after 15 LBFGS steps Proposed step size: 0.0025840502 New energy: -10088.7394030020 LBFGS step = 0.002584050 Function value and RMS = -10088.7394030020 0.0009010019 after 16 LBFGS steps Proposed step size: 0.0023323941 New energy: -10088.7394048218 LBFGS step = 0.002332394 Function value and RMS = -10088.7394048218 0.0019267458 after 17 LBFGS steps Proposed step size: 0.0002839002 New energy: -10088.7394079706 LBFGS step = 0.000283900 Function value and RMS = -10088.7394079706 0.0008946625 after 18 LBFGS steps Proposed step size: 0.0006098295 New energy: -10088.7394102784 LBFGS step = 0.000609830 Function value and RMS = -10088.7394102784 0.0007061627 after 19 LBFGS steps Proposed step size: 0.0012068531 New energy: -10088.7394124940 LBFGS step = 0.001206853 Function value and RMS = -10088.7394124940 0.0008555732 after 20 LBFGS steps Proposed step size: 0.0026344534 New energy: -10088.7394159911 LBFGS step = 0.002634453 Function value and RMS = -10088.7394159911 0.0013343001 after 21 LBFGS steps Proposed step size: 0.0037464747 New energy: -10088.7394190030 LBFGS step = 0.003746475 Function value and RMS = -10088.7394190030 0.0012049225 after 22 LBFGS steps Proposed step size: 0.0003136386 New energy: -10088.7394213956 LBFGS step = 0.000313639 Function value and RMS = -10088.7394213956 0.0006601600 after 23 LBFGS steps Proposed step size: 0.0004768598 New energy: -10088.7394236531 LBFGS step = 0.000476860 Function value and RMS = -10088.7394236531 0.0007898671 after 24 LBFGS steps Proposed step size: 0.0009429370 New energy: -10088.7394256657 LBFGS step = 0.000942937 Function value and RMS = -10088.7394256657 0.0009582168 after 25 LBFGS steps Proposed step size: 0.0023401497 New energy: -10088.7394286618 LBFGS step = 0.002340150 Function value and RMS = -10088.7394286618 0.0010001520 after 26 LBFGS steps Proposed step size: 0.0013732493 New energy: -10088.7394310059 LBFGS step = 0.001373249 Function value and RMS = -10088.7394310059 0.0009198613 after 27 LBFGS steps Proposed step size: 0.0010437469 New energy: -10088.7394333063 LBFGS step = 0.001043747 Function value and RMS = -10088.7394333063 0.0008734445 after 28 LBFGS steps Proposed step size: 0.0011934874 New energy: -10088.7394360388 LBFGS step = 0.001193487 Function value and RMS = -10088.7394360388 0.0009013430 after 29 LBFGS steps Proposed step size: 0.0021730352 New energy: -10088.7394381920 LBFGS step = 0.002173035 Function value and RMS = -10088.7394381920 0.0019110543 after 30 LBFGS steps Proposed step size: 0.0006776576 New energy: -10088.7394413706 LBFGS step = 0.000677658 Function value and RMS = -10088.7394413706 0.0008258799 after 31 LBFGS steps Proposed step size: 0.0004146896 New energy: -10088.7394433040 LBFGS step = 0.000414690 Function value and RMS = -10088.7394433040 0.0006985022 after 32 LBFGS steps Proposed step size: 0.0008639081 New energy: -10088.7394453986 LBFGS step = 0.000863908 Function value and RMS = -10088.7394453986 0.0008740978 after 33 LBFGS steps Proposed step size: 0.0020361494 New energy: -10088.7394486815 LBFGS step = 0.002036149 Function value and RMS = -10088.7394486815 0.0015003915 after 34 LBFGS steps Proposed step size: 0.0021908458 New energy: -10088.7394522410 LBFGS step = 0.002190846 Function value and RMS = -10088.7394522410 0.0009559410 after 35 LBFGS steps Proposed step size: 0.0008321861 New energy: -10088.7394545721 LBFGS step = 0.000832186 Function value and RMS = -10088.7394545721 0.0006783514 after 36 LBFGS steps Proposed step size: 0.0010914276 New energy: -10088.7394571844 LBFGS step = 0.001091428 Function value and RMS = -10088.7394571844 0.0009559105 after 37 LBFGS steps Proposed step size: 0.0008163686 New energy: -10088.7394592725 LBFGS step = 0.000816369 Function value and RMS = -10088.7394592725 0.0010469346 after 38 LBFGS steps Proposed step size: 0.0010126703 New energy: -10088.7394617125 LBFGS step = 0.001012670 Function value and RMS = -10088.7394617125 0.0008754319 after 39 LBFGS steps Proposed step size: 0.0021474914 New energy: -10088.7394644190 LBFGS step = 0.002147491 Function value and RMS = -10088.7394644190 0.0015351522 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006390794 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0015352 Beginning of optimization cycle 31. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.69179 -7.79444 -7.58915 -10088.739468266256 -10088.739468263462 -10088.739464418963 Predicted gradient component = -0.0000013970 Function value and RMS = -7.7944400901 0.0060607492 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3927814427 ,factor on device: 0.3927814427 ,G norm: 0.3927814427 Proposed step size: 0.0392781443 D,D2,D3,E+,E-,E = -7.17957 -7.25526 -7.10387 -10088.739468025044 -10088.739467992447 -10088.739464418963 Predicted gradient component = -0.0000162981 New energy: -7.2552597299 Function increased from -7.7944400901 to -7.2552597299 - reducing step size to 0.0015427726 D,D2,D3,E+,E-,E = -7.69366 -7.78959 -7.59772 -10088.739468267187 -10088.739468264394 -10088.739464418963 Predicted gradient component = -0.0000013970 New energy: -7.7895924592 Function increased from -7.7944400901 to -7.7895924592 - reducing step size to 0.0001542773 D,D2,D3,E+,E-,E = -7.69086 -7.79445 -7.58728 -10088.739468260668 -10088.739468268119 -10088.739464418963 Predicted gradient component = 0.0000037253 New energy: -7.7944461421 LBFGS step = 0.000154277 Function value and RMS = -7.7944461421 0.0050150548 after 1 LBFGS steps Eigenvalue % change = 0.000077644 Proposed step size: 0.000068128 D,D2,D3,E+,E-,E = -7.66944 -7.79446 -7.54443 -10088.739468241110 -10088.739468266256 -10088.739464418963 Predicted gradient component = 0.0000125729 New energy: -7.7944572557 LBFGS step = 0.000068128 Function value and RMS = -7.7944572557 0.0004208804 after 2 LBFGS steps Eigenvalue % change = 0.000142584 Proposed step size: 0.000005898 D,D2,D3,E+,E-,E = -7.73557 -7.79446 -7.67667 -10088.739468277432 -10088.739468296058 -10088.739464418963 Predicted gradient component = 0.0000093132 New energy: -7.7944574286 LBFGS step = 0.000005898 Function value and RMS = -7.7944574286 0.0003432024 after 3 LBFGS steps Eigenvalue % change = 0.000002218 Proposed step size: 0.000035385 D,D2,D3,E+,E-,E = -7.68621 -7.79446 -7.57795 -10088.739468237385 -10088.739468286745 -10088.739464418963 Predicted gradient component = 0.0000246800 New energy: -7.7944577966 LBFGS step = 0.000035385 Function value and RMS = -7.7944577966 0.0004629318 after 4 LBFGS steps Eigenvalue % change = 0.000004722 Proposed step size: 0.000026136 D,D2,D3,E+,E-,E = -7.70856 -7.79446 -7.62266 -10088.739468248561 -10088.739468297921 -10088.739464418963 Predicted gradient component = 0.0000246800 New energy: -7.7944579233 LBFGS step = 0.000026136 Function value and RMS = -7.7944579233 0.0007563355 after 5 LBFGS steps Eigenvalue % change = 0.000001625 Proposed step size: 0.000006591 D,D2,D3,E+,E-,E = -7.72718 -7.79446 -7.65991 -10088.739468249492 -10088.739468315616 -10088.739464418963 Predicted gradient component = 0.0000330620 New energy: -7.7944580924 LBFGS step = 0.000006591 Function value and RMS = -7.7944580924 0.0003072004 after 6 LBFGS steps Eigenvalue % change = 0.000002169 Proposed step size: 0.000007999 D,D2,D3,E+,E-,E = -7.68434 -7.79446 -7.57423 -10088.739468238316 -10088.739468283951 -10088.739464418963 Predicted gradient component = 0.0000228174 New energy: -7.7944581814 LBFGS step = 0.000007999 Function value and RMS = -7.7944581814 0.0001857546 after 7 LBFGS steps Eigenvalue % change = 0.000001142 Diagonal inverse Hessian elements = 0.0002165185 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.794458 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000006 -7.794458 -0.000001 0.500000 0.000135 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7394643780 0.0015351522 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006164766 New energy: -10088.7394668646 LBFGS step = 0.000616477 Function value and RMS = -10088.7394668646 0.0008570817 after 1 LBFGS steps Proposed step size: 0.0002334323 New energy: -10088.7394685587 LBFGS step = 0.000233432 Function value and RMS = -10088.7394685587 0.0007924173 after 2 LBFGS steps Proposed step size: 0.0014288909 New energy: -10088.7394723427 LBFGS step = 0.001428891 Function value and RMS = -10088.7394723427 0.0010127568 after 3 LBFGS steps Proposed step size: 0.0018313171 New energy: -10088.7394731650 LBFGS step = 0.001831317 Function value and RMS = -10088.7394731650 0.0021315496 after 4 LBFGS steps Proposed step size: 0.0001498384 New energy: -10088.7394761397 LBFGS step = 0.000149838 Function value and RMS = -10088.7394761397 0.0008926817 after 5 LBFGS steps Proposed step size: 0.0005747462 New energy: -10088.7394781196 LBFGS step = 0.000574746 Function value and RMS = -10088.7394781196 0.0006220495 after 6 LBFGS steps Proposed step size: 0.0011793044 New energy: -10088.7394806007 LBFGS step = 0.001179304 Function value and RMS = -10088.7394806007 0.0008811995 after 7 LBFGS steps Proposed step size: 0.0014410146 New energy: -10088.7394836592 LBFGS step = 0.001441015 Function value and RMS = -10088.7394836592 0.0009371133 after 8 LBFGS steps Proposed step size: 0.0035391905 New energy: -10088.7394805122 LBFGS step = 0.003539191 Function value and RMS = -10088.7394805122 0.0038904793 after 9 LBFGS steps Proposed step size: 0.0005531643 New energy: -10088.7394892024 LBFGS step = 0.000553164 Function value and RMS = -10088.7394892024 0.0008726208 after 10 LBFGS steps Proposed step size: 0.0000513551 New energy: -10088.7394907679 LBFGS step = 0.000051355 Function value and RMS = -10088.7394907679 0.0005838849 after 11 LBFGS steps Proposed step size: 0.0008790935 New energy: -10088.7394937929 LBFGS step = 0.000879093 Function value and RMS = -10088.7394937929 0.0007920310 after 12 LBFGS steps Proposed step size: 0.0013215490 New energy: -10088.7394967126 LBFGS step = 0.001321549 Function value and RMS = -10088.7394967126 0.0008981113 after 13 LBFGS steps Proposed step size: 0.0042372722 New energy: -10088.7394933710 LBFGS step = 0.004237272 Function value and RMS = -10088.7394933710 0.0036064489 after 14 LBFGS steps Proposed step size: 0.0009820171 New energy: -10088.7395022009 LBFGS step = 0.000982017 Function value and RMS = -10088.7395022009 0.0006726433 after 15 LBFGS steps Proposed step size: 0.0000428569 New energy: -10088.7395032048 LBFGS step = 0.000042857 Function value and RMS = -10088.7395032048 0.0005824796 after 16 LBFGS steps Proposed step size: 0.0008665901 New energy: -10088.7395061431 LBFGS step = 0.000866590 Function value and RMS = -10088.7395061431 0.0007571541 after 17 LBFGS steps Proposed step size: 0.0014492810 New energy: -10088.7395078568 LBFGS step = 0.001449281 Function value and RMS = -10088.7395078568 0.0018995938 after 18 LBFGS steps Proposed step size: 0.0008961452 New energy: -10088.7395109273 LBFGS step = 0.000896145 Function value and RMS = -10088.7395109273 0.0008066453 after 19 LBFGS steps Proposed step size: 0.0008321053 New energy: -10088.7395127499 LBFGS step = 0.000832105 Function value and RMS = -10088.7395127499 0.0006090653 after 20 LBFGS steps Proposed step size: 0.0009799401 New energy: -10088.7395145586 LBFGS step = 0.000979940 Function value and RMS = -10088.7395145586 0.0007613148 after 21 LBFGS steps Proposed step size: 0.0016508782 New energy: -10088.7395175882 LBFGS step = 0.001650878 Function value and RMS = -10088.7395175882 0.0011796464 after 22 LBFGS steps Proposed step size: 0.0023022732 New energy: -10088.7395204017 LBFGS step = 0.002302273 Function value and RMS = -10088.7395204017 0.0012864793 after 23 LBFGS steps Proposed step size: 0.0001105469 New energy: -10088.7395229908 LBFGS step = 0.000110547 Function value and RMS = -10088.7395229908 0.0006816134 after 24 LBFGS steps Proposed step size: 0.0001878912 New energy: -10088.7395252958 LBFGS step = 0.000187891 Function value and RMS = -10088.7395252958 0.0007864189 after 25 LBFGS steps Proposed step size: 0.0006975276 New energy: -10088.7395273084 LBFGS step = 0.000697528 Function value and RMS = -10088.7395273084 0.0009623834 after 26 LBFGS steps Proposed step size: 0.0022744351 New energy: -10088.7395298351 LBFGS step = 0.002274435 Function value and RMS = -10088.7395298351 0.0014694616 after 27 LBFGS steps Proposed step size: 0.0008614415 New energy: -10088.7395324809 LBFGS step = 0.000861441 Function value and RMS = -10088.7395324809 0.0006830825 after 28 LBFGS steps Proposed step size: 0.0006740563 New energy: -10088.7395340018 LBFGS step = 0.000674056 Function value and RMS = -10088.7395340018 0.0007081912 after 29 LBFGS steps Proposed step size: 0.0010267853 New energy: -10088.7395359846 LBFGS step = 0.001026785 Function value and RMS = -10088.7395359846 0.0009172893 after 30 LBFGS steps Proposed step size: 0.0021451211 New energy: -10088.7395380717 LBFGS step = 0.002145121 Function value and RMS = -10088.7395380717 0.0018149254 after 31 LBFGS steps Proposed step size: 0.0005037004 New energy: -10088.7395410361 LBFGS step = 0.000503700 Function value and RMS = -10088.7395410361 0.0008359790 after 32 LBFGS steps Proposed step size: 0.0003802384 New energy: -10088.7395429071 LBFGS step = 0.000380238 Function value and RMS = -10088.7395429071 0.0006536789 after 33 LBFGS steps Proposed step size: 0.0005518740 New energy: -10088.7395444689 LBFGS step = 0.000551874 Function value and RMS = -10088.7395444689 0.0007676438 after 34 LBFGS steps Proposed step size: 0.0014540302 New energy: -10088.7395473961 LBFGS step = 0.001454030 Function value and RMS = -10088.7395473961 0.0010230929 after 35 LBFGS steps Proposed step size: 0.0029068032 New energy: -10088.7395483097 LBFGS step = 0.002906803 Function value and RMS = -10088.7395483097 0.0020885483 after 36 LBFGS steps Proposed step size: 0.0001651447 New energy: -10088.7395518972 LBFGS step = 0.000165145 Function value and RMS = -10088.7395518972 0.0006907442 after 37 LBFGS steps Proposed step size: 0.0002331553 New energy: -10088.7395531777 LBFGS step = 0.000233155 Function value and RMS = -10088.7395531777 0.0006201813 after 38 LBFGS steps Proposed step size: 0.0007890340 New energy: -10088.7395551065 LBFGS step = 0.000789034 Function value and RMS = -10088.7395551065 0.0008036084 after 39 LBFGS steps Proposed step size: 0.0015817913 New energy: -10088.7395583102 LBFGS step = 0.001581791 Function value and RMS = -10088.7395583102 0.0010509245 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0013061843 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0010509 Beginning of optimization cycle 32. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78493 -7.79529 -7.77457 -10088.739562178962 -10088.739562226459 -10088.739558310248 Predicted gradient component = 0.0000237487 Function value and RMS = -7.7952854955 0.0009496000 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0615411134 ,factor on device: 0.0615411134 ,G norm: 0.0615411134 Proposed step size: 0.0061541113 D,D2,D3,E+,E-,E = -7.71228 -7.79500 -7.62956 -10088.739562172443 -10088.739562160335 -10088.739558310248 Predicted gradient component = -0.0000060536 New energy: -7.7950009936 LBFGS step = 0.000378731 Function value and RMS = -7.7950009936 0.0250474198 after 1 LBFGS steps Eigenvalue % change = 0.003649799 Proposed step size: 0.000363461 D,D2,D3,E+,E-,E = -7.75140 -7.79529 -7.70751 -10088.739562160335 -10088.739562211558 -10088.739558310248 Predicted gradient component = 0.0000256114 New energy: -7.7952859993 LBFGS step = 0.000363461 Function value and RMS = -7.7952859993 0.0001981236 after 2 LBFGS steps Eigenvalue % change = 0.003656129 Proposed step size: 0.000002847 D,D2,D3,E+,E-,E = -7.78120 -7.79529 -7.76711 -10088.739562174305 -10088.739562227391 -10088.739558310248 Predicted gradient component = 0.0000265427 New energy: -7.7952860255 LBFGS step = 0.000002847 Function value and RMS = -7.7952860255 0.0001785032 after 3 LBFGS steps Eigenvalue % change = 0.000000336 Diagonal inverse Hessian elements = 0.0003090555 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.795286 overlap 1.000000 EF step uphill of magnitude 0.000001 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000005 -7.795286 -0.000001 0.500000 0.000131 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7395583326 0.0010509245 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0035548969 New energy: -10088.7395585096 LBFGS step = 0.003554897 Function value and RMS = -10088.7395585096 0.0024422958 after 1 LBFGS steps Proposed step size: 0.0005319076 New energy: -10088.7395632612 LBFGS step = 0.000531908 Function value and RMS = -10088.7395632612 0.0006923809 after 2 LBFGS steps Proposed step size: 0.0000927198 New energy: -10088.7395645492 LBFGS step = 0.000092720 Function value and RMS = -10088.7395645492 0.0005937202 after 3 LBFGS steps Proposed step size: 0.0007323893 New energy: -10088.7395666912 LBFGS step = 0.000732389 Function value and RMS = -10088.7395666912 0.0007919515 after 4 LBFGS steps Proposed step size: 0.0015135228 New energy: -10088.7395693613 LBFGS step = 0.001513523 Function value and RMS = -10088.7395693613 0.0012949925 after 5 LBFGS steps Proposed step size: 0.0022221944 New energy: -10088.7395722298 LBFGS step = 0.002222194 Function value and RMS = -10088.7395722298 0.0009388426 after 6 LBFGS steps Proposed step size: 0.0008880260 New energy: -10088.7395744650 LBFGS step = 0.000888026 Function value and RMS = -10088.7395744650 0.0006478741 after 7 LBFGS steps Proposed step size: 0.0013882467 New energy: -10088.7395772440 LBFGS step = 0.001388247 Function value and RMS = -10088.7395772440 0.0009522998 after 8 LBFGS steps Proposed step size: 0.0011052866 New energy: -10088.7395789446 LBFGS step = 0.001105287 Function value and RMS = -10088.7395789446 0.0013122538 after 9 LBFGS steps Proposed step size: 0.0006252900 New energy: -10088.7395810680 LBFGS step = 0.000625290 Function value and RMS = -10088.7395810680 0.0009593830 after 10 LBFGS steps Proposed step size: 0.0018599030 New energy: -10088.7395845056 LBFGS step = 0.001859903 Function value and RMS = -10088.7395845056 0.0008903446 after 11 LBFGS steps Proposed step size: 0.0007623018 New energy: -10088.7395857656 LBFGS step = 0.000762302 Function value and RMS = -10088.7395857656 0.0009522367 after 12 LBFGS steps Proposed step size: 0.0004636477 New energy: -10088.7395870909 LBFGS step = 0.000463648 Function value and RMS = -10088.7395870909 0.0008123261 after 13 LBFGS steps Proposed step size: 0.0028109676 New energy: -10088.7395904399 LBFGS step = 0.002810968 Function value and RMS = -10088.7395904399 0.0016255914 after 14 LBFGS steps Proposed step size: 0.0009234410 New energy: -10088.7395924227 LBFGS step = 0.000923441 Function value and RMS = -10088.7395924227 0.0012347126 after 15 LBFGS steps Proposed step size: 0.0003583603 New energy: -10088.7395936232 LBFGS step = 0.000358360 Function value and RMS = -10088.7395936232 0.0006702805 after 16 LBFGS steps Proposed step size: 0.0001650460 New energy: -10088.7395951962 LBFGS step = 0.000165046 Function value and RMS = -10088.7395951962 0.0004649907 after 17 LBFGS steps Proposed step size: 0.0009712251 New energy: -10088.7395971492 LBFGS step = 0.000971225 Function value and RMS = -10088.7395971492 0.0007405973 after 18 LBFGS steps Proposed step size: 0.0014971713 New energy: -10088.7395996647 LBFGS step = 0.001497171 Function value and RMS = -10088.7395996647 0.0008763730 after 19 LBFGS steps Proposed step size: 0.0043735734 New energy: -10088.7395980209 LBFGS step = 0.004373573 Function value and RMS = -10088.7395980209 0.0028429549 after 20 LBFGS steps Proposed step size: 0.0009542407 New energy: -10088.7396037905 LBFGS step = 0.000954241 Function value and RMS = -10088.7396037905 0.0006093685 after 21 LBFGS steps Proposed step size: 0.0000457046 New energy: -10088.7396048689 LBFGS step = 0.000045705 Function value and RMS = -10088.7396048689 0.0005236747 after 22 LBFGS steps Proposed step size: 0.0006783276 New energy: -10088.7396070100 LBFGS step = 0.000678328 Function value and RMS = -10088.7396070100 0.0007191234 after 23 LBFGS steps Proposed step size: 0.0011654265 New energy: -10088.7396089872 LBFGS step = 0.001165426 Function value and RMS = -10088.7396089872 0.0013283883 after 24 LBFGS steps Proposed step size: 0.0014686687 New energy: -10088.7396114701 LBFGS step = 0.001468669 Function value and RMS = -10088.7396114701 0.0007302837 after 25 LBFGS steps Proposed step size: 0.0011101838 New energy: -10088.7396134399 LBFGS step = 0.001110184 Function value and RMS = -10088.7396134399 0.0005878622 after 26 LBFGS steps Proposed step size: 0.0013076764 New energy: -10088.7396155344 LBFGS step = 0.001307676 Function value and RMS = -10088.7396155344 0.0009743270 after 27 LBFGS steps Proposed step size: 0.0013153111 New energy: -10088.7396175023 LBFGS step = 0.001315311 Function value and RMS = -10088.7396175023 0.0010415141 after 28 LBFGS steps Proposed step size: 0.0006906553 New energy: -10088.7396196164 LBFGS step = 0.000690655 Function value and RMS = -10088.7396196164 0.0007807462 after 29 LBFGS steps Proposed step size: 0.0015329494 New energy: -10088.7396223852 LBFGS step = 0.001532949 Function value and RMS = -10088.7396223852 0.0013219445 after 30 LBFGS steps Proposed step size: 0.0007188748 New energy: -10088.7396243121 LBFGS step = 0.000718875 Function value and RMS = -10088.7396243121 0.0009392717 after 31 LBFGS steps Proposed step size: 0.0001913704 New energy: -10088.7396254577 LBFGS step = 0.000191370 Function value and RMS = -10088.7396254577 0.0007585066 after 32 LBFGS steps Proposed step size: 0.0019040380 New energy: -10088.7396291532 LBFGS step = 0.001904038 Function value and RMS = -10088.7396291532 0.0010232742 after 33 LBFGS steps Proposed step size: 0.0016291346 New energy: -10088.7396302456 LBFGS step = 0.001629135 Function value and RMS = -10088.7396302456 0.0014741634 after 34 LBFGS steps Proposed step size: 0.0000357787 New energy: -10088.7396318195 LBFGS step = 0.000035779 Function value and RMS = -10088.7396318195 0.0007845570 after 35 LBFGS steps Proposed step size: 0.0006017804 New energy: -10088.7396336207 LBFGS step = 0.000601780 Function value and RMS = -10088.7396336207 0.0005632397 after 36 LBFGS steps Proposed step size: 0.0010401475 New energy: -10088.7396353902 LBFGS step = 0.001040147 Function value and RMS = -10088.7396353902 0.0007922924 after 37 LBFGS steps Proposed step size: 0.0015977738 New energy: -10088.7396380762 LBFGS step = 0.001597774 Function value and RMS = -10088.7396380762 0.0008353059 after 38 LBFGS steps Proposed step size: 0.0028271534 New energy: -10088.7396353306 LBFGS step = 0.002827153 Function value and RMS = -10088.7396353306 0.0035705764 after 39 LBFGS steps Proposed step size: 0.0001488664 New energy: -10088.7396427859 LBFGS step = 0.000148866 Function value and RMS = -10088.7396427859 0.0007718481 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003110731 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007718 Beginning of optimization cycle 33. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87806 -7.79661 -7.95951 -10088.739646730013 -10088.739646719769 -10088.739642785862 Predicted gradient component = -0.0000051223 Function value and RMS = -7.7966064486 0.0161248293 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.9569301290 ,factor on device: 0.9569301290 ,G norm: 1.0450083760 Proposed step size: 0.1045008376 D,D2,D3,E+,E-,E = 14.65622 14.79824 14.51421 -10088.739635338075 -10088.739635577425 -10088.739642785862 Predicted gradient component = 0.0001196750 New energy: 14.7982403095 Function increased from -7.7966064486 to 14.7982403095 - reducing step size to 0.0100000000 D,D2,D3,E+,E-,E = -7.68434 -7.57783 -7.79086 -10088.739646616392 -10088.739646639675 -10088.739642785862 Predicted gradient component = 0.0000116415 New energy: -7.5778254427 Function increased from -7.7966064486 to -7.5778254427 - reducing step size to 0.0010000000 D,D2,D3,E+,E-,E = -7.89855 -7.79536 -8.00173 -10088.739646730013 -10088.739646740258 -10088.739642785862 Predicted gradient component = 0.0000051223 New energy: -7.7953589388 Function increased from -7.7966064486 to -7.7953589388 - reducing step size to 0.0001000000 Warning: a step size cannot be found where the maximum allowed function increase is not exceeded Function value and RMS = -7.7953589388 0.0551166957 after 1 LBFGS steps Eigenvalue % change = 0.016003238 Proposed step size: 0.000077001 D,D2,D3,E+,E-,E = -7.91531 -7.79562 -8.03500 -10088.739646756090 -10088.739646730945 -10088.739642785862 Predicted gradient component = -0.0000125729 New energy: -7.7956188692 LBFGS step = 0.000077001 Function value and RMS = -7.7956188692 0.0496138210 after 2 LBFGS steps Eigenvalue % change = 0.003334314 Proposed step size: 0.000692603 D,D2,D3,E+,E-,E = -7.86781 -7.79673 -7.93890 -10088.739646692760 -10088.739646746777 -10088.739642785862 Predicted gradient component = 0.0000270084 New energy: -7.7967278467 LBFGS step = 0.000692603 Function value and RMS = -7.7967278467 0.0006355529 after 3 LBFGS steps Eigenvalue % change = 0.014223628 Proposed step size: 0.000008876 D,D2,D3,E+,E-,E = -7.86874 -7.79673 -7.94076 -10088.739646715112 -10088.739646725357 -10088.739642785862 Predicted gradient component = 0.0000051223 New energy: -7.7967281801 LBFGS step = 0.000008876 Function value and RMS = -7.7967281801 0.0005429116 after 4 LBFGS steps Eigenvalue % change = 0.000004275 Proposed step size: 0.000076437 D,D2,D3,E+,E-,E = -7.89762 -7.79673 -7.99850 -10088.739646725357 -10088.739646743983 -10088.739642785862 Predicted gradient component = 0.0000093132 New energy: -7.7967294120 LBFGS step = 0.000076437 Function value and RMS = -7.7967294120 0.0006625333 after 5 LBFGS steps Eigenvalue % change = 0.000015800 Proposed step size: 0.000049423 D,D2,D3,E+,E-,E = -7.90879 -7.79673 -8.02085 -10088.739646736532 -10088.739646743983 -10088.739642785862 Predicted gradient component = 0.0000037253 New energy: -7.7967286149 LBFGS step = 0.000049423 Function value and RMS = -7.7967286149 0.0020009527 after 6 LBFGS steps Eigenvalue % change = 0.000010223 Proposed step size: 0.000030825 D,D2,D3,E+,E-,E = -7.90041 -7.79673 -8.00409 -10088.739646730945 -10088.739646741189 -10088.739642785862 Predicted gradient component = 0.0000051223 New energy: -7.7967298067 LBFGS step = 0.000030825 Function value and RMS = -7.7967298067 0.0003699933 after 7 LBFGS steps Eigenvalue % change = 0.000015286 Proposed step size: 0.000006647 D,D2,D3,E+,E-,E = -7.90041 -7.79673 -8.00409 -10088.739646719769 -10088.739646752365 -10088.739642785862 Predicted gradient component = 0.0000162981 New energy: -7.7967298805 LBFGS step = 0.000006647 Function value and RMS = -7.7967298805 0.0002952532 after 8 LBFGS steps Eigenvalue % change = 0.000000947 Diagonal inverse Hessian elements = 0.0002508343 Reason for termination: Convergence achieved Smallest eigenvalue converged in 8 steps value is -7.796730 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.796730 -0.000000 0.500000 0.000224 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7396428194 0.0007718481 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000614988 New energy: -10088.7396439128 LBFGS step = 0.000061499 Function value and RMS = -10088.7396439128 0.0004616998 after 1 LBFGS steps Proposed step size: 0.0006493484 New energy: -10088.7396457568 LBFGS step = 0.000649348 Function value and RMS = -10088.7396457568 0.0005714555 after 2 LBFGS steps Proposed step size: 0.0008459383 New energy: -10088.7396471323 LBFGS step = 0.000845938 Function value and RMS = -10088.7396471323 0.0007178170 after 3 LBFGS steps Proposed step size: 0.0019124742 New energy: -10088.7396489186 LBFGS step = 0.001912474 Function value and RMS = -10088.7396489186 0.0009924733 after 4 LBFGS steps Proposed step size: 0.0004763868 New energy: -10088.7396506183 LBFGS step = 0.000476387 Function value and RMS = -10088.7396506183 0.0006060194 after 5 LBFGS steps Proposed step size: 0.0003811919 New energy: -10088.7396517769 LBFGS step = 0.000381192 Function value and RMS = -10088.7396517769 0.0006099177 after 6 LBFGS steps Proposed step size: 0.0007968372 New energy: -10088.7396532390 LBFGS step = 0.000796837 Function value and RMS = -10088.7396532390 0.0007444282 after 7 LBFGS steps Proposed step size: 0.0018294247 New energy: -10088.7396549340 LBFGS step = 0.001829425 Function value and RMS = -10088.7396549340 0.0012731398 after 8 LBFGS steps Proposed step size: 0.0005515372 New energy: -10088.7396567333 LBFGS step = 0.000551537 Function value and RMS = -10088.7396567333 0.0006313106 after 9 LBFGS steps Proposed step size: 0.0006279949 New energy: -10088.7396581946 LBFGS step = 0.000627995 Function value and RMS = -10088.7396581946 0.0005640615 after 10 LBFGS steps Proposed step size: 0.0006804193 New energy: -10088.7396593560 LBFGS step = 0.000680419 Function value and RMS = -10088.7396593560 0.0006532246 after 11 LBFGS steps Proposed step size: 0.0019650152 New energy: -10088.7396603627 LBFGS step = 0.001965015 Function value and RMS = -10088.7396603627 0.0017578215 after 12 LBFGS steps Proposed step size: 0.0002635895 New energy: -10088.7396628829 LBFGS step = 0.000263590 Function value and RMS = -10088.7396628829 0.0006084389 after 13 LBFGS steps Proposed step size: 0.0001677836 New energy: -10088.7396639157 LBFGS step = 0.000167784 Function value and RMS = -10088.7396639157 0.0005252285 after 14 LBFGS steps Proposed step size: 0.0005707111 New energy: -10088.7396652354 LBFGS step = 0.000570711 Function value and RMS = -10088.7396652354 0.0006485255 after 15 LBFGS steps Proposed step size: 0.0013944212 New energy: -10088.7396671437 LBFGS step = 0.001394421 Function value and RMS = -10088.7396671437 0.0013247254 after 16 LBFGS steps Proposed step size: 0.0012364695 New energy: -10088.7396692988 LBFGS step = 0.001236470 Function value and RMS = -10088.7396692988 0.0007066194 after 17 LBFGS steps Proposed step size: 0.0008825848 New energy: -10088.7396708857 LBFGS step = 0.000882585 Function value and RMS = -10088.7396708857 0.0005387490 after 18 LBFGS steps Proposed step size: 0.0010724005 New energy: -10088.7396725453 LBFGS step = 0.001072401 Function value and RMS = -10088.7396725453 0.0007630927 after 19 LBFGS steps Proposed step size: 0.0012546108 New energy: -10088.7396739759 LBFGS step = 0.001254611 Function value and RMS = -10088.7396739759 0.0010563376 after 20 LBFGS steps Proposed step size: 0.0004710405 New energy: -10088.7396755759 LBFGS step = 0.000471040 Function value and RMS = -10088.7396755759 0.0006626913 after 21 LBFGS steps Proposed step size: 0.0006402898 New energy: -10088.7396772681 LBFGS step = 0.000640290 Function value and RMS = -10088.7396772681 0.0005818052 after 22 LBFGS steps Proposed step size: 0.0005422505 New energy: -10088.7396781556 LBFGS step = 0.000542250 Function value and RMS = -10088.7396781556 0.0007590873 after 23 LBFGS steps Proposed step size: 0.0006284183 New energy: -10088.7396793142 LBFGS step = 0.000628418 Function value and RMS = -10088.7396793142 0.0006139993 after 24 LBFGS steps Proposed step size: 0.0015532334 New energy: -10088.7396813473 LBFGS step = 0.001553233 Function value and RMS = -10088.7396813473 0.0008903868 after 25 LBFGS steps Proposed step size: 0.0012773804 New energy: -10088.7396824900 LBFGS step = 0.001277380 Function value and RMS = -10088.7396824900 0.0009090951 after 26 LBFGS steps Proposed step size: 0.0000911710 New energy: -10088.7396835815 LBFGS step = 0.000091171 Function value and RMS = -10088.7396835815 0.0005694106 after 27 LBFGS steps Proposed step size: 0.0002555199 New energy: -10088.7396851406 LBFGS step = 0.000255520 Function value and RMS = -10088.7396851406 0.0005218067 after 28 LBFGS steps Proposed step size: 0.0007325041 New energy: -10088.7396864677 LBFGS step = 0.000732504 Function value and RMS = -10088.7396864677 0.0007104566 after 29 LBFGS steps Proposed step size: 0.0016733805 New energy: -10088.7396880267 LBFGS step = 0.001673381 Function value and RMS = -10088.7396880267 0.0011191054 after 30 LBFGS steps Proposed step size: 0.0007510556 New energy: -10088.7396897916 LBFGS step = 0.000751056 Function value and RMS = -10088.7396897916 0.0006020747 after 31 LBFGS steps Proposed step size: 0.0007058272 New energy: -10088.7396912230 LBFGS step = 0.000705827 Function value and RMS = -10088.7396912230 0.0006053139 after 32 LBFGS steps Proposed step size: 0.0009147418 New energy: -10088.7396928845 LBFGS step = 0.000914742 Function value and RMS = -10088.7396928845 0.0008136058 after 33 LBFGS steps Proposed step size: 0.0015732672 New energy: -10088.7396942619 LBFGS step = 0.001573267 Function value and RMS = -10088.7396942619 0.0013771148 after 34 LBFGS steps Proposed step size: 0.0002234581 New energy: -10088.7396961739 LBFGS step = 0.000223458 Function value and RMS = -10088.7396961739 0.0006625226 after 35 LBFGS steps Proposed step size: 0.0004000777 New energy: -10088.7396978680 LBFGS step = 0.000400078 Function value and RMS = -10088.7396978680 0.0006307084 after 36 LBFGS steps Proposed step size: 0.0007786420 New energy: -10088.7396994913 LBFGS step = 0.000778642 Function value and RMS = -10088.7396994913 0.0007548593 after 37 LBFGS steps Proposed step size: 0.0018907641 New energy: -10088.7397006992 LBFGS step = 0.001890764 Function value and RMS = -10088.7397006992 0.0018809888 after 38 LBFGS steps Proposed step size: 0.0008013420 New energy: -10088.7397033237 LBFGS step = 0.000801342 Function value and RMS = -10088.7397033237 0.0006650122 after 39 LBFGS steps Proposed step size: 0.0005048414 New energy: -10088.7397044860 LBFGS step = 0.000504841 Function value and RMS = -10088.7397044860 0.0004962480 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005494787 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004962 Beginning of optimization cycle 34. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78586 -7.79457 -7.77714 -10088.739708305337 -10088.739708452486 -10088.739704485983 Predicted gradient component = 0.0000735745 Function value and RMS = -7.7945705123 0.0017781045 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1152343445 ,factor on device: 0.1152343445 ,G norm: 0.1152343445 Proposed step size: 0.0115234345 D,D2,D3,E+,E-,E = -7.78493 -7.79155 -7.77830 -10088.739708355628 -10088.739708401263 -10088.739704485983 Predicted gradient component = 0.0000228174 New energy: -7.7915470256 Function increased from -7.7945705123 to -7.7915470256 - reducing step size to 0.0001327895 D,D2,D3,E+,E-,E = -7.81566 -7.79455 -7.83676 -10088.739708362147 -10088.739708425477 -10088.739704485983 Predicted gradient component = 0.0000316650 New energy: -7.7945540806 LBFGS step = 0.000132790 Function value and RMS = -7.7945540806 0.0063641907 after 1 LBFGS steps Eigenvalue % change = 0.000210810 Proposed step size: 0.000096882 D,D2,D3,E+,E-,E = -7.80635 -7.79457 -7.81812 -10088.739708318375 -10088.739708459936 -10088.739704485983 Predicted gradient component = 0.0000707805 New energy: -7.7945727956 LBFGS step = 0.000096882 Function value and RMS = -7.7945727956 0.0005155882 after 2 LBFGS steps Eigenvalue % change = 0.000240102 Proposed step size: 0.000008162 D,D2,D3,E+,E-,E = -7.80821 -7.79457 -7.82184 -10088.739708323032 -10088.739708457142 -10088.739704485983 Predicted gradient component = 0.0000670552 New energy: -7.7945730365 LBFGS step = 0.000008162 Function value and RMS = -7.7945730365 0.0004232587 after 3 LBFGS steps Eigenvalue % change = 0.000003091 Proposed step size: 0.000058932 D,D2,D3,E+,E-,E = -7.80262 -7.79457 -7.81067 -10088.739708335139 -10088.739708439447 -10088.739704485983 Predicted gradient component = 0.0000521541 New energy: -7.7945738633 LBFGS step = 0.000058932 Function value and RMS = -7.7945738633 0.0006922908 after 4 LBFGS steps Eigenvalue % change = 0.000010608 Proposed step size: 0.000049275 D,D2,D3,E+,E-,E = -7.78586 -7.79457 -7.77714 -10088.739708317444 -10088.739708440378 -10088.739704485983 Predicted gradient component = 0.0000614673 New energy: -7.7945738322 LBFGS step = 0.000049275 Function value and RMS = -7.7945738322 0.0013322465 after 5 LBFGS steps Eigenvalue % change = 0.000000399 Proposed step size: 0.000015813 D,D2,D3,E+,E-,E = -7.77934 -7.79457 -7.76410 -10088.739708323963 -10088.739708427340 -10088.739704485983 Predicted gradient component = 0.0000516884 New energy: -7.7945743590 LBFGS step = 0.000015813 Function value and RMS = -7.7945743590 0.0004566954 after 6 LBFGS steps Eigenvalue % change = 0.000006758 Proposed step size: 0.000010258 D,D2,D3,E+,E-,E = -7.76537 -7.79457 -7.73616 -10088.739708304405 -10088.739708432928 -10088.739704485983 Predicted gradient component = 0.0000642613 New energy: -7.7945745689 LBFGS step = 0.000010258 Function value and RMS = -7.7945745689 0.0003160423 after 7 LBFGS steps Eigenvalue % change = 0.000002694 Proposed step size: 0.000041354 D,D2,D3,E+,E-,E = -7.81566 -7.79457 -7.83674 -10088.739708321169 -10088.739708466455 -10088.739704485983 Predicted gradient component = 0.0000726432 New energy: -7.7945748906 LBFGS step = 0.000041354 Function value and RMS = -7.7945748906 0.0004411077 after 8 LBFGS steps Eigenvalue % change = 0.000004127 Proposed step size: 0.000041705 D,D2,D3,E+,E-,E = -7.77375 -7.79458 -7.75292 -10088.739708309993 -10088.739708435722 -10088.739704485983 Predicted gradient component = 0.0000628643 New energy: -7.7945752197 LBFGS step = 0.000041705 Function value and RMS = -7.7945752197 0.0004085789 after 9 LBFGS steps Eigenvalue % change = 0.000004222 Proposed step size: 0.000078547 D,D2,D3,E+,E-,E = -7.83801 -7.79458 -7.88145 -10088.739708323963 -10088.739708486013 -10088.739704485983 Predicted gradient component = 0.0000810251 New energy: -7.7945755169 LBFGS step = 0.000078547 Function value and RMS = -7.7945755169 0.0006394632 after 10 LBFGS steps Eigenvalue % change = 0.000003813 Proposed step size: 0.000035933 D,D2,D3,E+,E-,E = -7.77468 -7.79458 -7.75479 -10088.739708316512 -10088.739708430134 -10088.739704485983 Predicted gradient component = 0.0000568107 New energy: -7.7945755031 LBFGS step = 0.000035933 Function value and RMS = -7.7945755031 0.0008386536 after 11 LBFGS steps Eigenvalue % change = 0.000000177 Proposed step size: 0.000029525 D,D2,D3,E+,E-,E = -7.80448 -7.79458 -7.81439 -10088.739708312787 -10088.739708463661 -10088.739704485983 Predicted gradient component = 0.0000754371 New energy: -7.7945757303 LBFGS step = 0.000029525 Function value and RMS = -7.7945757303 0.0001777348 after 12 LBFGS steps Eigenvalue % change = 0.000002916 Diagonal inverse Hessian elements = 0.0001811868 Reason for termination: Convergence achieved Smallest eigenvalue converged in 12 steps value is -7.794576 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.794576 0.000000 0.500000 0.000235 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7397044767 0.0004962480 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0008323682 New energy: -10088.7397058969 LBFGS step = 0.000832368 Function value and RMS = -10088.7397058969 0.0006609728 after 1 LBFGS steps Proposed step size: 0.0010908016 New energy: -10088.7397078210 LBFGS step = 0.001090802 Function value and RMS = -10088.7397078210 0.0007733854 after 2 LBFGS steps Proposed step size: 0.0026731607 New energy: -10088.7397066783 LBFGS step = 0.002673161 Function value and RMS = -10088.7397066783 0.0025838525 after 3 LBFGS steps Proposed step size: 0.0006026101 New energy: -10088.7397112045 LBFGS step = 0.000602610 Function value and RMS = -10088.7397112045 0.0005688241 after 4 LBFGS steps Proposed step size: 0.0000665674 New energy: -10088.7397119934 LBFGS step = 0.000066567 Function value and RMS = -10088.7397119934 0.0004898257 after 5 LBFGS steps Proposed step size: 0.0005328294 New energy: -10088.7397137741 LBFGS step = 0.000532829 Function value and RMS = -10088.7397137741 0.0006624524 after 6 LBFGS steps Proposed step size: 0.0012090307 New energy: -10088.7397158323 LBFGS step = 0.001209031 Function value and RMS = -10088.7397158323 0.0009308175 after 7 LBFGS steps Proposed step size: 0.0025391178 New energy: -10088.7397175478 LBFGS step = 0.002539118 Function value and RMS = -10088.7397175478 0.0013175985 after 8 LBFGS steps Proposed step size: 0.0002554384 New energy: -10088.7397197224 LBFGS step = 0.000255438 Function value and RMS = -10088.7397197224 0.0005654741 after 9 LBFGS steps Proposed step size: 0.0003830327 New energy: -10088.7397210253 LBFGS step = 0.000383033 Function value and RMS = -10088.7397210253 0.0006135269 after 10 LBFGS steps Proposed step size: 0.0007374974 New energy: -10088.7397225248 LBFGS step = 0.000737497 Function value and RMS = -10088.7397225248 0.0007503000 after 11 LBFGS steps Proposed step size: 0.0017005870 New energy: -10088.7397237252 LBFGS step = 0.001700587 Function value and RMS = -10088.7397237252 0.0018071533 after 12 LBFGS steps Proposed step size: 0.0006877265 New energy: -10088.7397262612 LBFGS step = 0.000687726 Function value and RMS = -10088.7397262612 0.0006866743 after 13 LBFGS steps Proposed step size: 0.0004059814 New energy: -10088.7397275902 LBFGS step = 0.000405981 Function value and RMS = -10088.7397275902 0.0005365174 after 14 LBFGS steps Proposed step size: 0.0007608075 New energy: -10088.7397291213 LBFGS step = 0.000760807 Function value and RMS = -10088.7397291213 0.0007242783 after 15 LBFGS steps Proposed step size: 0.0013325073 New energy: -10088.7397313295 LBFGS step = 0.001332507 Function value and RMS = -10088.7397313295 0.0009896967 after 16 LBFGS steps Proposed step size: 0.0025164158 New energy: -10088.7397333914 LBFGS step = 0.002516416 Function value and RMS = -10088.7397333914 0.0012897139 after 17 LBFGS steps Proposed step size: 0.0004130713 New energy: -10088.7397357319 LBFGS step = 0.000413071 Function value and RMS = -10088.7397357319 0.0006481957 after 18 LBFGS steps Proposed step size: 0.0004822249 New energy: -10088.7397375396 LBFGS step = 0.000482225 Function value and RMS = -10088.7397375396 0.0007493614 after 19 LBFGS steps Proposed step size: 0.0007506156 New energy: -10088.7397392699 LBFGS step = 0.000750616 Function value and RMS = -10088.7397392699 0.0008774041 after 20 LBFGS steps Proposed step size: 0.0023848745 New energy: -10088.7397404555 LBFGS step = 0.002384875 Function value and RMS = -10088.7397404555 0.0020059759 after 21 LBFGS steps Proposed step size: 0.0005493043 New energy: -10088.7397435028 LBFGS step = 0.000549304 Function value and RMS = -10088.7397435028 0.0006700462 after 22 LBFGS steps Proposed step size: 0.0003699542 New energy: -10088.7397446120 LBFGS step = 0.000369954 Function value and RMS = -10088.7397446120 0.0005471375 after 23 LBFGS steps Proposed step size: 0.0008462154 New energy: -10088.7397459280 LBFGS step = 0.000846215 Function value and RMS = -10088.7397459280 0.0007059842 after 24 LBFGS steps Proposed step size: 0.0013187419 New energy: -10088.7397480281 LBFGS step = 0.001318742 Function value and RMS = -10088.7397480281 0.0008537289 after 25 LBFGS steps Proposed step size: 0.0030244175 New energy: -10088.7397480486 LBFGS step = 0.003024417 Function value and RMS = -10088.7397480486 0.0022875536 after 26 LBFGS steps Proposed step size: 0.0001374421 New energy: -10088.7397519490 LBFGS step = 0.000137442 Function value and RMS = -10088.7397519490 0.0006679616 after 27 LBFGS steps Proposed step size: 0.0000590054 New energy: -10088.7397530852 LBFGS step = 0.000059005 Function value and RMS = -10088.7397530852 0.0005623546 after 28 LBFGS steps Proposed step size: 0.0006930237 New energy: -10088.7397549264 LBFGS step = 0.000693024 Function value and RMS = -10088.7397549264 0.0007738644 after 29 LBFGS steps Proposed step size: 0.0014755392 New energy: -10088.7397574224 LBFGS step = 0.001475539 Function value and RMS = -10088.7397574224 0.0010008667 after 30 LBFGS steps Proposed step size: 0.0032402442 New energy: -10088.7397589963 LBFGS step = 0.003240244 Function value and RMS = -10088.7397589963 0.0015885524 after 31 LBFGS steps Proposed step size: 0.0001272591 New energy: -10088.7397614904 LBFGS step = 0.000127259 Function value and RMS = -10088.7397614904 0.0005950326 after 32 LBFGS steps Proposed step size: 0.0002998282 New energy: -10088.7397627728 LBFGS step = 0.000299828 Function value and RMS = -10088.7397627728 0.0006066543 after 33 LBFGS steps Proposed step size: 0.0007362491 New energy: -10088.7397640990 LBFGS step = 0.000736249 Function value and RMS = -10088.7397640990 0.0007529368 after 34 LBFGS steps Proposed step size: 0.0017303587 New energy: -10088.7397661638 LBFGS step = 0.001730359 Function value and RMS = -10088.7397661638 0.0014741477 after 35 LBFGS steps Proposed step size: 0.0015573371 New energy: -10088.7397686280 LBFGS step = 0.001557337 Function value and RMS = -10088.7397686280 0.0007407517 after 36 LBFGS steps Proposed step size: 0.0007300506 New energy: -10088.7397702215 LBFGS step = 0.000730051 Function value and RMS = -10088.7397702215 0.0005761671 after 37 LBFGS steps Proposed step size: 0.0010457656 New energy: -10088.7397721643 LBFGS step = 0.001045766 Function value and RMS = -10088.7397721643 0.0008035128 after 38 LBFGS steps Proposed step size: 0.0014112657 New energy: -10088.7397736013 LBFGS step = 0.001411266 Function value and RMS = -10088.7397736013 0.0012266233 after 39 LBFGS steps Proposed step size: 0.0007575670 New energy: -10088.7397755729 LBFGS step = 0.000757567 Function value and RMS = -10088.7397755729 0.0007855370 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005783093 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007855 Beginning of optimization cycle 35. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70669 -7.79509 -7.61830 -10088.739779399708 -10088.739779452793 -10088.739775572903 Predicted gradient component = 0.0000265427 Function value and RMS = -7.7950897264 0.0101916018 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.6604912859 ,factor on device: 0.6604912859 ,G norm: 0.6604912859 Proposed step size: 0.0660491286 D,D2,D3,E+,E-,E = -3.46266 -3.48036 -3.44496 -10088.739777324721 -10088.739777283743 -10088.739775572903 Predicted gradient component = -0.0000204891 New energy: -3.4803570348 Function increased from -7.7950897264 to -3.4803570348 - reducing step size to 0.0043624874 D,D2,D3,E+,E-,E = -7.74302 -7.75445 -7.73158 -10088.739779412746 -10088.739779476076 -10088.739775572903 Predicted gradient component = 0.0000316650 New energy: -7.7544541909 Function increased from -7.7950897264 to -7.7544541909 - reducing step size to 0.0004362487 D,D2,D3,E+,E-,E = -7.75140 -7.79494 -7.70785 -10088.739779405296 -10088.739779491909 -10088.739775572903 Predicted gradient component = 0.0000433065 New energy: -7.7949426620 LBFGS step = 0.000436249 Function value and RMS = -7.7949426620 0.0209831378 after 1 LBFGS steps Eigenvalue % change = 0.001886664 Proposed step size: 0.000289991 D,D2,D3,E+,E-,E = -7.72625 -7.79514 -7.65737 -10088.739779413678 -10088.739779458381 -10088.739775572903 Predicted gradient component = 0.0000223517 New energy: -7.7951387265 LBFGS step = 0.000289991 Function value and RMS = -7.7951387265 0.0008768622 after 2 LBFGS steps Eigenvalue % change = 0.002515216 Proposed step size: 0.000012230 D,D2,D3,E+,E-,E = -7.70576 -7.79514 -7.61639 -10088.739779409952 -10088.739779441617 -10088.739775572903 Predicted gradient component = 0.0000158325 New energy: -7.7951393167 LBFGS step = 0.000012230 Function value and RMS = -7.7951393167 0.0007136947 after 3 LBFGS steps Eigenvalue % change = 0.000007571 Proposed step size: 0.000077452 D,D2,D3,E+,E-,E = -7.74395 -7.79514 -7.69275 -10088.739779413678 -10088.739779476076 -10088.739775572903 Predicted gradient component = 0.0000311993 New energy: -7.7951407480 LBFGS step = 0.000077452 Function value and RMS = -7.7951407480 0.0009303584 after 4 LBFGS steps Eigenvalue % change = 0.000018360 Proposed step size: 0.000040846 D,D2,D3,E+,E-,E = -7.74115 -7.79514 -7.68717 -10088.739779404365 -10088.739779482596 -10088.739775572903 Predicted gradient component = 0.0000391155 New energy: -7.7951399810 LBFGS step = 0.000040846 Function value and RMS = -7.7951399810 0.0019212017 after 5 LBFGS steps Eigenvalue % change = 0.000009839 Proposed step size: 0.000029699 D,D2,D3,E+,E-,E = -7.73650 -7.79514 -7.67785 -10088.739779402502 -10088.739779479802 -10088.739775572903 Predicted gradient component = 0.0000386499 New energy: -7.7951411601 LBFGS step = 0.000029699 Function value and RMS = -7.7951411601 0.0002652079 after 6 LBFGS steps Eigenvalue % change = 0.000015126 Diagonal inverse Hessian elements = 0.0001660435 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.795141 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.795141 -0.000000 0.500000 0.000203 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7397755748 0.0007855370 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0013118250 New energy: -10088.7397780558 LBFGS step = 0.001311825 Function value and RMS = -10088.7397780558 0.0006188295 after 1 LBFGS steps Proposed step size: 0.0009829045 New energy: -10088.7397795422 LBFGS step = 0.000982904 Function value and RMS = -10088.7397795422 0.0008098309 after 2 LBFGS steps Proposed step size: 0.0018523233 New energy: -10088.7397818025 LBFGS step = 0.001852323 Function value and RMS = -10088.7397818025 0.0008849226 after 3 LBFGS steps Proposed step size: 0.0012654840 New energy: -10088.7397837723 LBFGS step = 0.001265484 Function value and RMS = -10088.7397837723 0.0009103024 after 4 LBFGS steps Proposed step size: 0.0008422052 New energy: -10088.7397856871 LBFGS step = 0.000842205 Function value and RMS = -10088.7397856871 0.0007009361 after 5 LBFGS steps Proposed step size: 0.0006817476 New energy: -10088.7397874584 LBFGS step = 0.000681748 Function value and RMS = -10088.7397874584 0.0007300027 after 6 LBFGS steps Proposed step size: 0.0009762146 New energy: -10088.7397893993 LBFGS step = 0.000976215 Function value and RMS = -10088.7397893993 0.0008198687 after 7 LBFGS steps Proposed step size: 0.0019263799 New energy: -10088.7397914026 LBFGS step = 0.001926380 Function value and RMS = -10088.7397914026 0.0010549807 after 8 LBFGS steps Proposed step size: 0.0009984446 New energy: -10088.7397934170 LBFGS step = 0.000998445 Function value and RMS = -10088.7397934170 0.0006916793 after 9 LBFGS steps Proposed step size: 0.0008726096 New energy: -10088.7397951465 LBFGS step = 0.000872610 Function value and RMS = -10088.7397951465 0.0007252150 after 10 LBFGS steps Proposed step size: 0.0012931327 New energy: -10088.7397972643 LBFGS step = 0.001293133 Function value and RMS = -10088.7397972643 0.0009203046 after 11 LBFGS steps Proposed step size: 0.0020602646 New energy: -10088.7397991782 LBFGS step = 0.002060265 Function value and RMS = -10088.7397991782 0.0012541816 after 12 LBFGS steps Proposed step size: 0.0004089086 New energy: -10088.7398010567 LBFGS step = 0.000408909 Function value and RMS = -10088.7398010567 0.0006759534 after 13 LBFGS steps Proposed step size: 0.0004655769 New energy: -10088.7398027107 LBFGS step = 0.000465577 Function value and RMS = -10088.7398027107 0.0006868317 after 14 LBFGS steps Proposed step size: 0.0008217663 New energy: -10088.7398044700 LBFGS step = 0.000821766 Function value and RMS = -10088.7398044700 0.0008197467 after 15 LBFGS steps Proposed step size: 0.0024564225 New energy: -10088.7398058353 LBFGS step = 0.002456423 Function value and RMS = -10088.7398058353 0.0019465681 after 16 LBFGS steps Proposed step size: 0.0006529696 New energy: -10088.7398087932 LBFGS step = 0.000652970 Function value and RMS = -10088.7398087932 0.0007153770 after 17 LBFGS steps Proposed step size: 0.0004917286 New energy: -10088.7398101129 LBFGS step = 0.000491729 Function value and RMS = -10088.7398101129 0.0006010967 after 18 LBFGS steps Proposed step size: 0.0010287862 New energy: -10088.7398118060 LBFGS step = 0.001028786 Function value and RMS = -10088.7398118060 0.0007775724 after 19 LBFGS steps Proposed step size: 0.0017033948 New energy: -10088.7398141911 LBFGS step = 0.001703395 Function value and RMS = -10088.7398141911 0.0010620931 after 20 LBFGS steps Proposed step size: 0.0026885994 New energy: -10088.7398162419 LBFGS step = 0.002688599 Function value and RMS = -10088.7398162419 0.0011760028 after 21 LBFGS steps Proposed step size: 0.0000874033 New energy: -10088.7398182070 LBFGS step = 0.000087403 Function value and RMS = -10088.7398182070 0.0005685482 after 22 LBFGS steps Proposed step size: 0.0001213933 New energy: -10088.7398195434 LBFGS step = 0.000121393 Function value and RMS = -10088.7398195434 0.0006426145 after 23 LBFGS steps Proposed step size: 0.0006397302 New energy: -10088.7398210159 LBFGS step = 0.000639730 Function value and RMS = -10088.7398210159 0.0007697216 after 24 LBFGS steps Proposed step size: 0.0020876613 New energy: -10088.7398221297 LBFGS step = 0.002087661 Function value and RMS = -10088.7398221297 0.0017693489 after 25 LBFGS steps Proposed step size: 0.0007216810 New energy: -10088.7398247533 LBFGS step = 0.000721681 Function value and RMS = -10088.7398247533 0.0006376364 after 26 LBFGS steps Proposed step size: 0.0005784736 New energy: -10088.7398258774 LBFGS step = 0.000578474 Function value and RMS = -10088.7398258774 0.0005619487 after 27 LBFGS steps Proposed step size: 0.0010916172 New energy: -10088.7398274075 LBFGS step = 0.001091617 Function value and RMS = -10088.7398274075 0.0007344832 after 28 LBFGS steps Proposed step size: 0.0015871416 New energy: -10088.7398294974 LBFGS step = 0.001587142 Function value and RMS = -10088.7398294974 0.0010936453 after 29 LBFGS steps Proposed step size: 0.0018691981 New energy: -10088.7398315929 LBFGS step = 0.001869198 Function value and RMS = -10088.7398315929 0.0008215473 after 30 LBFGS steps Proposed step size: 0.0002686961 New energy: -10088.7398331342 LBFGS step = 0.000268696 Function value and RMS = -10088.7398331342 0.0005757218 after 31 LBFGS steps Proposed step size: 0.0004287691 New energy: -10088.7398352372 LBFGS step = 0.000428769 Function value and RMS = -10088.7398352372 0.0008098257 after 32 LBFGS steps Proposed step size: 0.0007884474 New energy: -10088.7398368539 LBFGS step = 0.000788447 Function value and RMS = -10088.7398368539 0.0009872579 after 33 LBFGS steps Proposed step size: 0.0015833245 New energy: -10088.7398394411 LBFGS step = 0.001583324 Function value and RMS = -10088.7398394411 0.0008169112 after 34 LBFGS steps Proposed step size: 0.0027904349 New energy: -10088.7398404814 LBFGS step = 0.002790435 Function value and RMS = -10088.7398404814 0.0018813109 after 35 LBFGS steps Proposed step size: 0.0003081681 New energy: -10088.7398432000 LBFGS step = 0.000308168 Function value and RMS = -10088.7398432000 0.0006894190 after 36 LBFGS steps Proposed step size: 0.0001811470 New energy: -10088.7398443278 LBFGS step = 0.000181147 Function value and RMS = -10088.7398443278 0.0006062608 after 37 LBFGS steps Proposed step size: 0.0009633402 New energy: -10088.7398464959 LBFGS step = 0.000963340 Function value and RMS = -10088.7398464959 0.0007811631 after 38 LBFGS steps Proposed step size: 0.0014377422 New energy: -10088.7398487488 LBFGS step = 0.001437742 Function value and RMS = -10088.7398487488 0.0011555917 after 39 LBFGS steps Proposed step size: 0.0019775296 New energy: -10088.7398510082 LBFGS step = 0.001977530 Function value and RMS = -10088.7398510082 0.0007799025 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006771838 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007799 Beginning of optimization cycle 36. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.68527 -7.79498 -7.57557 -10088.739854861051 -10088.739854840562 -10088.739851008169 Predicted gradient component = -0.0000102445 Function value and RMS = -7.7949785400 0.0027308281 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1769778892 ,factor on device: 0.1769778892 ,G norm: 0.1769778892 Proposed step size: 0.0176977889 D,D2,D3,E+,E-,E = -7.72160 -7.77433 -7.66886 -10088.739854872227 -10088.739854865707 -10088.739851008169 Predicted gradient component = -0.0000032596 New energy: -7.7743341561 Function increased from -7.7949785400 to -7.7743341561 - reducing step size to 0.0003132117 D,D2,D3,E+,E-,E = -7.69272 -7.79482 -7.59063 -10088.739854874089 -10088.739854834974 -10088.739851008169 Predicted gradient component = -0.0000195578 New energy: -7.7948220097 LBFGS step = 0.000313212 Function value and RMS = -7.7948220097 0.0188990320 after 1 LBFGS steps Eigenvalue % change = 0.002008132 Proposed step size: 0.000270005 D,D2,D3,E+,E-,E = -7.69738 -7.79498 -7.59978 -10088.739854874089 -10088.739854839630 -10088.739851008169 Predicted gradient component = -0.0000172295 New energy: -7.7949825176 LBFGS step = 0.000270005 Function value and RMS = -7.7949825176 0.0005233475 after 2 LBFGS steps Eigenvalue % change = 0.002059119 Proposed step size: 0.000007511 D,D2,D3,E+,E-,E = -7.70949 -7.79498 -7.62399 -10088.739854884334 -10088.739854841493 -10088.739851008169 Predicted gradient component = -0.0000214204 New energy: -7.7949827467 LBFGS step = 0.000007511 Function value and RMS = -7.7949827467 0.0004407066 after 3 LBFGS steps Eigenvalue % change = 0.000002939 Proposed step size: 0.000061588 D,D2,D3,E+,E-,E = -7.68527 -7.79498 -7.57556 -10088.739854873158 -10088.739854828455 -10088.739851008169 Predicted gradient component = -0.0000223517 New energy: -7.7949833138 LBFGS step = 0.000061588 Function value and RMS = -7.7949833138 0.0009381840 after 4 LBFGS steps Eigenvalue % change = 0.000007274 Proposed step size: 0.000025521 D,D2,D3,E+,E-,E = -7.75047 -7.79498 -7.70595 -10088.739854909480 -10088.739854857326 -10088.739851008169 Predicted gradient component = -0.0000260770 New energy: -7.7949834201 LBFGS step = 0.000025521 Function value and RMS = -7.7949834201 0.0008449635 after 5 LBFGS steps Eigenvalue % change = 0.000001364 Proposed step size: 0.000016497 D,D2,D3,E+,E-,E = -7.74022 -7.79498 -7.68546 -10088.739854902029 -10088.739854854532 -10088.739851008169 Predicted gradient component = -0.0000237487 New energy: -7.7949836551 LBFGS step = 0.000016497 Function value and RMS = -7.7949836551 0.0002101193 after 6 LBFGS steps Eigenvalue % change = 0.000003015 Diagonal inverse Hessian elements = 0.0001894761 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.794984 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.794984 0.000000 0.500000 0.000083 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7398509914 0.0007799025 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005975542 New energy: -10088.7398525178 LBFGS step = 0.000597554 Function value and RMS = -10088.7398525178 0.0005820563 after 1 LBFGS steps Proposed step size: 0.0009770445 New energy: -10088.7398545025 LBFGS step = 0.000977045 Function value and RMS = -10088.7398545025 0.0008120966 after 2 LBFGS steps Proposed step size: 0.0009615042 New energy: -10088.7398560978 LBFGS step = 0.000961504 Function value and RMS = -10088.7398560978 0.0009343661 after 3 LBFGS steps Proposed step size: 0.0012755102 New energy: -10088.7398581542 LBFGS step = 0.001275510 Function value and RMS = -10088.7398581542 0.0007505295 after 4 LBFGS steps Proposed step size: 0.0021376182 New energy: -10088.7398598958 LBFGS step = 0.002137618 Function value and RMS = -10088.7398598958 0.0014254932 after 5 LBFGS steps Proposed step size: 0.0006061946 New energy: -10088.7398619466 LBFGS step = 0.000606195 Function value and RMS = -10088.7398619466 0.0007264305 after 6 LBFGS steps Proposed step size: 0.0002440130 New energy: -10088.7398631750 LBFGS step = 0.000244013 Function value and RMS = -10088.7398631750 0.0006467854 after 7 LBFGS steps Proposed step size: 0.0010349226 New energy: -10088.7398651605 LBFGS step = 0.001034923 Function value and RMS = -10088.7398651605 0.0007571690 after 8 LBFGS steps Proposed step size: 0.0016095384 New energy: -10088.7398664728 LBFGS step = 0.001609538 Function value and RMS = -10088.7398664728 0.0014814697 after 9 LBFGS steps Proposed step size: 0.0005653623 New energy: -10088.7398682917 LBFGS step = 0.000565362 Function value and RMS = -10088.7398682917 0.0007345626 after 10 LBFGS steps Proposed step size: 0.0009203836 New energy: -10088.7398697836 LBFGS step = 0.000920384 Function value and RMS = -10088.7398697836 0.0005690925 after 11 LBFGS steps Proposed step size: 0.0009208903 New energy: -10088.7398710297 LBFGS step = 0.000920890 Function value and RMS = -10088.7398710297 0.0006750604 after 12 LBFGS steps Proposed step size: 0.0015825892 New energy: -10088.7398732658 LBFGS step = 0.001582589 Function value and RMS = -10088.7398732658 0.0008362326 after 13 LBFGS steps Proposed step size: 0.0030812073 New energy: -10088.7398733897 LBFGS step = 0.003081207 Function value and RMS = -10088.7398733897 0.0019335577 after 14 LBFGS steps Proposed step size: 0.0007469000 New energy: -10088.7398763355 LBFGS step = 0.000746900 Function value and RMS = -10088.7398763355 0.0005363749 after 15 LBFGS steps Proposed step size: 0.0001334321 New energy: -10088.7398770936 LBFGS step = 0.000133432 Function value and RMS = -10088.7398770936 0.0004896026 after 16 LBFGS steps Proposed step size: 0.0004656593 New energy: -10088.7398786871 LBFGS step = 0.000465659 Function value and RMS = -10088.7398786871 0.0006663931 after 17 LBFGS steps Proposed step size: 0.0013883733 New energy: -10088.7398804212 LBFGS step = 0.001388373 Function value and RMS = -10088.7398804212 0.0011725674 after 18 LBFGS steps Proposed step size: 0.0019476315 New energy: -10088.7398824710 LBFGS step = 0.001947632 Function value and RMS = -10088.7398824710 0.0007400675 after 19 LBFGS steps Proposed step size: 0.0010204570 New energy: -10088.7398838019 LBFGS step = 0.001020457 Function value and RMS = -10088.7398838019 0.0005244794 after 20 LBFGS steps Proposed step size: 0.0016900141 New energy: -10088.7398854168 LBFGS step = 0.001690014 Function value and RMS = -10088.7398854168 0.0008098188 after 21 LBFGS steps Proposed step size: 0.0012359555 New energy: -10088.7398867421 LBFGS step = 0.001235956 Function value and RMS = -10088.7398867421 0.0009823583 after 22 LBFGS steps Proposed step size: 0.0006000119 New energy: -10088.7398881819 LBFGS step = 0.000600012 Function value and RMS = -10088.7398881819 0.0007701723 after 23 LBFGS steps Proposed step size: 0.0017994460 New energy: -10088.7398907924 LBFGS step = 0.001799446 Function value and RMS = -10088.7398907924 0.0011736071 after 24 LBFGS steps Proposed step size: 0.0006417355 New energy: -10088.7398920823 LBFGS step = 0.000641736 Function value and RMS = -10088.7398920823 0.0009223204 after 25 LBFGS steps Proposed step size: 0.0000604658 New energy: -10088.7398930062 LBFGS step = 0.000060466 Function value and RMS = -10088.7398930062 0.0006382843 after 26 LBFGS steps Proposed step size: 0.0013154020 New energy: -10088.7398954304 LBFGS step = 0.001315402 Function value and RMS = -10088.7398954304 0.0005359669 after 27 LBFGS steps Proposed step size: 0.0013606083 New energy: -10088.7398967715 LBFGS step = 0.001360608 Function value and RMS = -10088.7398967715 0.0007425862 after 28 LBFGS steps Proposed step size: 0.0032397841 New energy: -10088.7398985941 LBFGS step = 0.003239784 Function value and RMS = -10088.7398985941 0.0012150922 after 29 LBFGS steps Proposed step size: 0.0008086409 New energy: -10088.7399006672 LBFGS step = 0.000808641 Function value and RMS = -10088.7399006672 0.0006020956 after 30 LBFGS steps Proposed step size: 0.0003700756 New energy: -10088.7399022253 LBFGS step = 0.000370076 Function value and RMS = -10088.7399022253 0.0006465942 after 31 LBFGS steps Proposed step size: 0.0007660747 New energy: -10088.7399039483 LBFGS step = 0.000766075 Function value and RMS = -10088.7399039483 0.0007673870 after 32 LBFGS steps Proposed step size: 0.0023163187 New energy: -10088.7399040917 LBFGS step = 0.002316319 Function value and RMS = -10088.7399040917 0.0020953725 after 33 LBFGS steps Proposed step size: 0.0000448023 New energy: -10088.7399071408 LBFGS step = 0.000044802 Function value and RMS = -10088.7399071408 0.0006511590 after 34 LBFGS steps Proposed step size: 0.0005087596 New energy: -10088.7399082892 LBFGS step = 0.000508760 Function value and RMS = -10088.7399082892 0.0005103644 after 35 LBFGS steps Proposed step size: 0.0014026659 New energy: -10088.7399098855 LBFGS step = 0.001402666 Function value and RMS = -10088.7399098855 0.0006991077 after 36 LBFGS steps Proposed step size: 0.0018403750 New energy: -10088.7399120983 LBFGS step = 0.001840375 Function value and RMS = -10088.7399120983 0.0008204961 after 37 LBFGS steps Proposed step size: 0.0045960200 New energy: -10088.7399105262 LBFGS step = 0.004596020 Function value and RMS = -10088.7399105262 0.0028354215 after 38 LBFGS steps Proposed step size: 0.0009292043 New energy: -10088.7399160797 LBFGS step = 0.000929204 Function value and RMS = -10088.7399160797 0.0005948611 after 39 LBFGS steps Proposed step size: 0.0001934812 New energy: -10088.7399167996 LBFGS step = 0.000193481 Function value and RMS = -10088.7399167996 0.0004905721 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007376393 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004906 Beginning of optimization cycle 37. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77934 -7.79664 -7.76204 -10088.739920659922 -10088.739920718595 -10088.739916799590 Predicted gradient component = 0.0000293367 Function value and RMS = -7.7966367434 0.0008649667 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0560562460 ,factor on device: 0.0560562460 ,G norm: 0.0560562460 Proposed step size: 0.0056056246 D,D2,D3,E+,E-,E = -7.82777 -7.79651 -7.85902 -10088.739920685068 -10088.739920741878 -10088.739916799590 Predicted gradient component = 0.0000284053 New energy: -7.7965088774 LBFGS step = 0.000314230 Function value and RMS = -7.7965088774 0.0155404982 after 1 LBFGS steps Eigenvalue % change = 0.001640042 Proposed step size: 0.000290922 D,D2,D3,E+,E-,E = -7.79610 -7.79664 -7.79557 -10088.739920657128 -10088.739920738153 -10088.739916799590 Predicted gradient component = 0.0000405125 New energy: -7.7966374790 LBFGS step = 0.000290922 Function value and RMS = -7.7966374790 0.0003321153 after 2 LBFGS steps Eigenvalue % change = 0.001649450 Proposed step size: 0.000006021 D,D2,D3,E+,E-,E = -7.84080 -7.79664 -7.88497 -10088.739920665510 -10088.739920774475 -10088.739916799590 Predicted gradient component = 0.0000544824 New energy: -7.7966376007 LBFGS step = 0.000006021 Function value and RMS = -7.7966376007 0.0002781756 after 3 LBFGS steps Eigenvalue % change = 0.000001561 Diagonal inverse Hessian elements = 0.0003189518 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796638 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796638 -0.000000 0.500000 0.000145 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7399168201 0.0004905721 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005615857 New energy: -10088.7399186036 LBFGS step = 0.000561586 Function value and RMS = -10088.7399186036 0.0006497343 after 1 LBFGS steps Proposed step size: 0.0014549752 New energy: -10088.7399202026 LBFGS step = 0.001454975 Function value and RMS = -10088.7399202026 0.0012458059 after 2 LBFGS steps Proposed step size: 0.0016518946 New energy: -10088.7399222841 LBFGS step = 0.001651895 Function value and RMS = -10088.7399222841 0.0007249162 after 3 LBFGS steps Proposed step size: 0.0016346292 New energy: -10088.7399239652 LBFGS step = 0.001634629 Function value and RMS = -10088.7399239652 0.0005580108 after 4 LBFGS steps Proposed step size: 0.0017596620 New energy: -10088.7399255615 LBFGS step = 0.001759662 Function value and RMS = -10088.7399255615 0.0008552082 after 5 LBFGS steps Proposed step size: 0.0014599808 New energy: -10088.7399270898 LBFGS step = 0.001459981 Function value and RMS = -10088.7399270898 0.0008256234 after 6 LBFGS steps Proposed step size: 0.0005069190 New energy: -10088.7399285175 LBFGS step = 0.000506919 Function value and RMS = -10088.7399285175 0.0006330813 after 7 LBFGS steps Proposed step size: 0.0010981641 New energy: -10088.7399308793 LBFGS step = 0.001098164 Function value and RMS = -10088.7399308793 0.0010183549 after 8 LBFGS steps Proposed step size: 0.0008941123 New energy: -10088.7399322996 LBFGS step = 0.000894112 Function value and RMS = -10088.7399322996 0.0009377676 after 9 LBFGS steps Proposed step size: 0.0003565422 New energy: -10088.7399334107 LBFGS step = 0.000356542 Function value and RMS = -10088.7399334107 0.0007017795 after 10 LBFGS steps Proposed step size: 0.0023123300 New energy: -10088.7399362847 LBFGS step = 0.002312330 Function value and RMS = -10088.7399362847 0.0006931808 after 11 LBFGS steps Proposed step size: 0.0013543007 New energy: -10088.7399372915 LBFGS step = 0.001354301 Function value and RMS = -10088.7399372915 0.0011119919 after 12 LBFGS steps Proposed step size: 0.0004000325 New energy: -10088.7399383597 LBFGS step = 0.000400032 Function value and RMS = -10088.7399383597 0.0007287333 after 13 LBFGS steps Proposed step size: 0.0014588454 New energy: -10088.7399407160 LBFGS step = 0.001458845 Function value and RMS = -10088.7399407160 0.0005792320 after 14 LBFGS steps Proposed step size: 0.0008189380 New energy: -10088.7399419192 LBFGS step = 0.000818938 Function value and RMS = -10088.7399419192 0.0006560944 after 15 LBFGS steps Proposed step size: 0.0031471007 New energy: -10088.7399415812 LBFGS step = 0.003147101 Function value and RMS = -10088.7399415812 0.0025267892 after 16 LBFGS steps Proposed step size: 0.0001647463 New energy: -10088.7399455793 LBFGS step = 0.000164746 Function value and RMS = -10088.7399455793 0.0005760649 after 17 LBFGS steps Proposed step size: 0.0000551664 New energy: -10088.7399463784 LBFGS step = 0.000055166 Function value and RMS = -10088.7399463784 0.0004455803 after 18 LBFGS steps Proposed step size: 0.0006596690 New energy: -10088.7399476832 LBFGS step = 0.000659669 Function value and RMS = -10088.7399476832 0.0005638667 after 19 LBFGS steps Proposed step size: 0.0010987871 New energy: -10088.7399492878 LBFGS step = 0.001098787 Function value and RMS = -10088.7399492878 0.0009616898 after 20 LBFGS steps Proposed step size: 0.0017366982 New energy: -10088.7399511291 LBFGS step = 0.001736698 Function value and RMS = -10088.7399511291 0.0006394073 after 21 LBFGS steps Proposed step size: 0.0009463383 New energy: -10088.7399522560 LBFGS step = 0.000946338 Function value and RMS = -10088.7399522560 0.0004831654 after 22 LBFGS steps Proposed step size: 0.0012988245 New energy: -10088.7399536464 LBFGS step = 0.001298824 Function value and RMS = -10088.7399536464 0.0008080452 after 23 LBFGS steps Proposed step size: 0.0007214248 New energy: -10088.7399548227 LBFGS step = 0.000721425 Function value and RMS = -10088.7399548227 0.0007508835 after 24 LBFGS steps Proposed step size: 0.0004057952 New energy: -10088.7399559654 LBFGS step = 0.000405795 Function value and RMS = -10088.7399559654 0.0006362249 after 25 LBFGS steps Proposed step size: 0.0014170549 New energy: -10088.7399578961 LBFGS step = 0.001417055 Function value and RMS = -10088.7399578961 0.0009754110 after 26 LBFGS steps Proposed step size: 0.0010978421 New energy: -10088.7399590015 LBFGS step = 0.001097842 Function value and RMS = -10088.7399590015 0.0009325620 after 27 LBFGS steps Proposed step size: 0.0000979841 New energy: -10088.7399600130 LBFGS step = 0.000097984 Function value and RMS = -10088.7399600130 0.0006063143 after 28 LBFGS steps Proposed step size: 0.0009895703 New energy: -10088.7399618346 LBFGS step = 0.000989570 Function value and RMS = -10088.7399618346 0.0005257125 after 29 LBFGS steps Proposed step size: 0.0008118579 New energy: -10088.7399629252 LBFGS step = 0.000811858 Function value and RMS = -10088.7399629252 0.0006204891 after 30 LBFGS steps Proposed step size: 0.0027054608 New energy: -10088.7399633694 LBFGS step = 0.002705461 Function value and RMS = -10088.7399633694 0.0019165247 after 31 LBFGS steps Proposed step size: 0.0001805440 New energy: -10088.7399663106 LBFGS step = 0.000180544 Function value and RMS = -10088.7399663106 0.0005500526 after 32 LBFGS steps Proposed step size: 0.0000401337 New energy: -10088.7399671171 LBFGS step = 0.000040134 Function value and RMS = -10088.7399671171 0.0004841470 after 33 LBFGS steps Proposed step size: 0.0006212233 New energy: -10088.7399686091 LBFGS step = 0.000621223 Function value and RMS = -10088.7399686091 0.0006366418 after 34 LBFGS steps Proposed step size: 0.0015435353 New energy: -10088.7399695702 LBFGS step = 0.001543535 Function value and RMS = -10088.7399695702 0.0016222534 after 35 LBFGS steps Proposed step size: 0.0005913957 New energy: -10088.7399715623 LBFGS step = 0.000591396 Function value and RMS = -10088.7399715623 0.0006818624 after 36 LBFGS steps Proposed step size: 0.0008455238 New energy: -10088.7399728503 LBFGS step = 0.000845524 Function value and RMS = -10088.7399728503 0.0004927501 after 37 LBFGS steps Proposed step size: 0.0010248421 New energy: -10088.7399740461 LBFGS step = 0.001024842 Function value and RMS = -10088.7399740461 0.0006108775 after 38 LBFGS steps Proposed step size: 0.0014355907 New energy: -10088.7399760056 LBFGS step = 0.001435591 Function value and RMS = -10088.7399760056 0.0007464528 after 39 LBFGS steps Proposed step size: 0.0033180766 New energy: -10088.7399749728 LBFGS step = 0.003318077 Function value and RMS = -10088.7399749728 0.0024515483 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004720617 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0024515 Beginning of optimization cycle 38. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85198 -7.79548 -7.90848 -10088.739978909492 -10088.739978888072 -10088.739974972792 Predicted gradient component = -0.0000107102 Function value and RMS = -7.7954790305 0.0095016362 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.6157764039 ,factor on device: 0.6157764039 ,G norm: 0.6157764039 Proposed step size: 0.0615776404 D,D2,D3,E+,E-,E = -4.65289 -4.51886 -4.78692 -10088.739977316931 -10088.739977281541 -10088.739974972792 Predicted gradient component = -0.0000176951 New energy: -4.5188585643 Function increased from -7.7954790305 to -4.5188585643 - reducing step size to 0.0037918058 D,D2,D3,E+,E-,E = -7.84732 -7.76477 -7.92988 -10088.739978897385 -10088.739978895523 -10088.739974972792 Predicted gradient component = -0.0000009313 New energy: -7.7647675797 Function increased from -7.7954790305 to -7.7647675797 - reducing step size to 0.0003791806 D,D2,D3,E+,E-,E = -7.84080 -7.79538 -7.88623 -10088.739978904836 -10088.739978881553 -10088.739974972792 Predicted gradient component = -0.0000116415 New energy: -7.7953820610 LBFGS step = 0.000379181 Function value and RMS = -7.7953820610 0.0176537865 after 1 LBFGS steps Eigenvalue % change = 0.001243936 Proposed step size: 0.000244016 D,D2,D3,E+,E-,E = -7.88085 -7.79552 -7.96618 -10088.739978910424 -10088.739978916012 -10088.739974972792 Predicted gradient component = 0.0000027940 New energy: -7.7955210568 LBFGS step = 0.000244016 Function value and RMS = -7.7955210568 0.0006716094 after 2 LBFGS steps Eigenvalue % change = 0.001783021 Proposed step size: 0.000009347 D,D2,D3,E+,E-,E = -7.84919 -7.79552 -7.90285 -10088.739978901111 -10088.739978893660 -10088.739974972792 Predicted gradient component = -0.0000037253 New energy: -7.7955214201 LBFGS step = 0.000009347 Function value and RMS = -7.7955214201 0.0005719725 after 3 LBFGS steps Eigenvalue % change = 0.000004661 Proposed step size: 0.000080316 D,D2,D3,E+,E-,E = -7.88644 -7.79552 -7.97736 -10088.739978923462 -10088.739978908561 -10088.739974972792 Predicted gradient component = -0.0000074506 New energy: -7.7955227164 LBFGS step = 0.000080316 Function value and RMS = -7.7955227164 0.0007276971 after 4 LBFGS steps Eigenvalue % change = 0.000016629 Proposed step size: 0.000047578 D,D2,D3,E+,E-,E = -7.85384 -7.79552 -7.91216 -10088.739978904836 -10088.739978894591 -10088.739974972792 Predicted gradient component = -0.0000051223 New energy: -7.7955215700 LBFGS step = 0.000047578 Function value and RMS = -7.7955215700 0.0021829958 after 5 LBFGS steps Eigenvalue % change = 0.000014707 Proposed step size: 0.000034683 D,D2,D3,E+,E-,E = -7.86968 -7.79552 -7.94383 -10088.739978919737 -10088.739978895523 -10088.739974972792 Predicted gradient component = -0.0000121072 New energy: -7.7955230469 LBFGS step = 0.000034683 Function value and RMS = -7.7955230469 0.0002873262 after 6 LBFGS steps Eigenvalue % change = 0.000018946 Diagonal inverse Hessian elements = 0.0001609719 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.795523 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000002 -7.795523 -0.000000 0.500000 0.000085 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7399749877 0.0024515483 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0008556237 New energy: -10088.7399791824 LBFGS step = 0.000855624 Function value and RMS = -10088.7399791824 0.0005757918 after 1 LBFGS steps Proposed step size: 0.0001738705 New energy: -10088.7399799759 LBFGS step = 0.000173870 Function value and RMS = -10088.7399799759 0.0004842224 after 2 LBFGS steps Proposed step size: 0.0004830165 New energy: -10088.7399816895 LBFGS step = 0.000483017 Function value and RMS = -10088.7399816895 0.0006631996 after 3 LBFGS steps Proposed step size: 0.0014197193 New energy: -10088.7399836360 LBFGS step = 0.001419719 Function value and RMS = -10088.7399836360 0.0010389224 after 4 LBFGS steps Proposed step size: 0.0025732717 New energy: -10088.7399856048 LBFGS step = 0.002573272 Function value and RMS = -10088.7399856048 0.0009201132 after 5 LBFGS steps Proposed step size: 0.0007588049 New energy: -10088.7399870791 LBFGS step = 0.000758805 Function value and RMS = -10088.7399870791 0.0005249879 after 6 LBFGS steps Proposed step size: 0.0011598352 New energy: -10088.7399886204 LBFGS step = 0.001159835 Function value and RMS = -10088.7399886204 0.0006361759 after 7 LBFGS steps Proposed step size: 0.0008788290 New energy: -10088.7399897147 LBFGS step = 0.000878829 Function value and RMS = -10088.7399897147 0.0008038685 after 8 LBFGS steps Proposed step size: 0.0017922903 New energy: -10088.7399920458 LBFGS step = 0.001792290 Function value and RMS = -10088.7399920458 0.0007710445 after 9 LBFGS steps Proposed step size: 0.0012467687 New energy: -10088.7399935508 LBFGS step = 0.001246769 Function value and RMS = -10088.7399935508 0.0009909923 after 10 LBFGS steps Proposed step size: 0.0005887285 New energy: -10088.7399951834 LBFGS step = 0.000588728 Function value and RMS = -10088.7399951834 0.0006197211 after 11 LBFGS steps Proposed step size: 0.0003185236 New energy: -10088.7399963140 LBFGS step = 0.000318524 Function value and RMS = -10088.7399963140 0.0005896025 after 12 LBFGS steps Proposed step size: 0.0008764965 New energy: -10088.7399977911 LBFGS step = 0.000876497 Function value and RMS = -10088.7399977911 0.0007570980 after 13 LBFGS steps Proposed step size: 0.0019214137 New energy: -10088.7399993232 LBFGS step = 0.001921414 Function value and RMS = -10088.7399993232 0.0009576716 after 14 LBFGS steps Proposed step size: 0.0008531882 New energy: -10088.7400008291 LBFGS step = 0.000853188 Function value and RMS = -10088.7400008291 0.0005908172 after 15 LBFGS steps Proposed step size: 0.0011259688 New energy: -10088.7400022782 LBFGS step = 0.001125969 Function value and RMS = -10088.7400022782 0.0006132180 after 16 LBFGS steps Proposed step size: 0.0008848260 New energy: -10088.7400034703 LBFGS step = 0.000884826 Function value and RMS = -10088.7400034703 0.0007780343 after 17 LBFGS steps Proposed step size: 0.0011185224 New energy: -10088.7400049642 LBFGS step = 0.001118522 Function value and RMS = -10088.7400049642 0.0005915633 after 18 LBFGS steps Proposed step size: 0.0008467728 New energy: -10088.7400062494 LBFGS step = 0.000846773 Function value and RMS = -10088.7400062494 0.0006990875 after 19 LBFGS steps Proposed step size: 0.0008558149 New energy: -10088.7400076613 LBFGS step = 0.000855815 Function value and RMS = -10088.7400076613 0.0006529480 after 20 LBFGS steps Proposed step size: 0.0005575725 New energy: -10088.7400088068 LBFGS step = 0.000557573 Function value and RMS = -10088.7400088068 0.0006078485 after 21 LBFGS steps Proposed step size: 0.0017603115 New energy: -10088.7400106285 LBFGS step = 0.001760312 Function value and RMS = -10088.7400106285 0.0011506730 after 22 LBFGS steps Proposed step size: 0.0013013705 New energy: -10088.7400123784 LBFGS step = 0.001301371 Function value and RMS = -10088.7400123784 0.0007147685 after 23 LBFGS steps Proposed step size: 0.0004720265 New energy: -10088.7400133964 LBFGS step = 0.000472026 Function value and RMS = -10088.7400133964 0.0006153764 after 24 LBFGS steps Proposed step size: 0.0017563280 New energy: -10088.7400155673 LBFGS step = 0.001756328 Function value and RMS = -10088.7400155673 0.0010575235 after 25 LBFGS steps Proposed step size: 0.0017008046 New energy: -10088.7400169913 LBFGS step = 0.001700805 Function value and RMS = -10088.7400169913 0.0010578827 after 26 LBFGS steps Proposed step size: 0.0000582688 New energy: -10088.7400182802 LBFGS step = 0.000058269 Function value and RMS = -10088.7400182802 0.0006377966 after 27 LBFGS steps Proposed step size: 0.0006687100 New energy: -10088.7400200767 LBFGS step = 0.000668710 Function value and RMS = -10088.7400200767 0.0005206378 after 28 LBFGS steps Proposed step size: 0.0009271454 New energy: -10088.7400212111 LBFGS step = 0.000927145 Function value and RMS = -10088.7400212111 0.0006545305 after 29 LBFGS steps Proposed step size: 0.0025314419 New energy: -10088.7400227971 LBFGS step = 0.002531442 Function value and RMS = -10088.7400227971 0.0011182857 after 30 LBFGS steps Proposed step size: 0.0007478462 New energy: -10088.7400245052 LBFGS step = 0.000747846 Function value and RMS = -10088.7400245052 0.0005890311 after 31 LBFGS steps Proposed step size: 0.0003766553 New energy: -10088.7400255548 LBFGS step = 0.000376655 Function value and RMS = -10088.7400255548 0.0006341897 after 32 LBFGS steps Proposed step size: 0.0009215470 New energy: -10088.7400274295 LBFGS step = 0.000921547 Function value and RMS = -10088.7400274295 0.0007350655 after 33 LBFGS steps Proposed step size: 0.0024215019 New energy: -10088.7400277648 LBFGS step = 0.002421502 Function value and RMS = -10088.7400277648 0.0020589294 after 34 LBFGS steps Proposed step size: 0.0001021263 New energy: -10088.7400306258 LBFGS step = 0.000102126 Function value and RMS = -10088.7400306258 0.0006660781 after 35 LBFGS steps Proposed step size: 0.0003623910 New energy: -10088.7400316978 LBFGS step = 0.000362391 Function value and RMS = -10088.7400316978 0.0004729563 after 36 LBFGS steps Proposed step size: 0.0010767680 New energy: -10088.7400330100 LBFGS step = 0.001076768 Function value and RMS = -10088.7400330100 0.0006245737 after 37 LBFGS steps Proposed step size: 0.0014467378 New energy: -10088.7400348475 LBFGS step = 0.001446738 Function value and RMS = -10088.7400348475 0.0007583310 after 38 LBFGS steps Proposed step size: 0.0036774018 New energy: -10088.7400353570 LBFGS step = 0.003677402 Function value and RMS = -10088.7400353570 0.0018757267 after 39 LBFGS steps Proposed step size: 0.0004379293 New energy: -10088.7400381863 LBFGS step = 0.000437929 Function value and RMS = -10088.7400381863 0.0005546033 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003192505 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005546 Beginning of optimization cycle 39. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80821 -7.79808 -7.81833 -10088.740042110905 -10088.740042069927 -10088.740038186312 Predicted gradient component = -0.0000204891 Function value and RMS = -7.7980836401 0.0017739938 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1149679374 ,factor on device: 0.1149679374 ,G norm: 0.1149679374 Proposed step size: 0.0114967937 D,D2,D3,E+,E-,E = -7.79796 -7.79432 -7.80160 -10088.740042076446 -10088.740042094141 -10088.740038186312 Predicted gradient component = 0.0000088476 New energy: -7.7943228546 Function increased from -7.7980836401 to -7.7943228546 - reducing step size to 0.0001321763 D,D2,D3,E+,E-,E = -7.80821 -7.79806 -7.81836 -10088.740042107180 -10088.740042073652 -10088.740038186312 Predicted gradient component = -0.0000167638 New energy: -7.7980596963 LBFGS step = 0.000132176 Function value and RMS = -7.7980596963 0.0075492462 after 1 LBFGS steps Eigenvalue % change = 0.000307048 Proposed step size: 0.000105773 D,D2,D3,E+,E-,E = -7.82125 -7.79809 -7.84441 -10088.740042116493 -10088.740042077377 -10088.740038186312 Predicted gradient component = -0.0000195578 New energy: -7.7980852138 LBFGS step = 0.000105773 Function value and RMS = -7.7980852138 0.0002290824 after 2 LBFGS steps Eigenvalue % change = 0.000327228 Diagonal inverse Hessian elements = 0.0002146360 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798085 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.798085 -0.000000 0.500000 0.000148 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7400381751 0.0005546033 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001159333 New energy: -10088.7400391009 LBFGS step = 0.000115933 Function value and RMS = -10088.7400391009 0.0005243328 after 1 LBFGS steps Proposed step size: 0.0006055338 New energy: -10088.7400406729 LBFGS step = 0.000605534 Function value and RMS = -10088.7400406729 0.0006957141 after 2 LBFGS steps Proposed step size: 0.0016565770 New energy: -10088.7400423512 LBFGS step = 0.001656577 Function value and RMS = -10088.7400423512 0.0013224559 after 3 LBFGS steps Proposed step size: 0.0018207661 New energy: -10088.7400445286 LBFGS step = 0.001820766 Function value and RMS = -10088.7400445286 0.0006873420 after 4 LBFGS steps Proposed step size: 0.0012185625 New energy: -10088.7400458939 LBFGS step = 0.001218562 Function value and RMS = -10088.7400458939 0.0005215391 after 5 LBFGS steps Proposed step size: 0.0014800688 New energy: -10088.7400474548 LBFGS step = 0.001480069 Function value and RMS = -10088.7400474548 0.0007199468 after 6 LBFGS steps Proposed step size: 0.0017167221 New energy: -10088.7400486683 LBFGS step = 0.001716722 Function value and RMS = -10088.7400486683 0.0010606461 after 7 LBFGS steps Proposed step size: 0.0005259237 New energy: -10088.7400502451 LBFGS step = 0.000525924 Function value and RMS = -10088.7400502451 0.0006672855 after 8 LBFGS steps Proposed step size: 0.0007442341 New energy: -10088.7400520472 LBFGS step = 0.000744234 Function value and RMS = -10088.7400520472 0.0005708512 after 9 LBFGS steps Proposed step size: 0.0007939753 New energy: -10088.7400532374 LBFGS step = 0.000793975 Function value and RMS = -10088.7400532374 0.0007286105 after 10 LBFGS steps Proposed step size: 0.0018322001 New energy: -10088.7400552100 LBFGS step = 0.001832200 Function value and RMS = -10088.7400552100 0.0007942777 after 11 LBFGS steps Proposed step size: 0.0019013848 New energy: -10088.7400571527 LBFGS step = 0.001901385 Function value and RMS = -10088.7400571527 0.0010035188 after 12 LBFGS steps Proposed step size: 0.0016706932 New energy: -10088.7400592044 LBFGS step = 0.001670693 Function value and RMS = -10088.7400592044 0.0007149030 after 13 LBFGS steps Proposed step size: 0.0011058528 New energy: -10088.7400610354 LBFGS step = 0.001105853 Function value and RMS = -10088.7400610354 0.0006815107 after 14 LBFGS steps Proposed step size: 0.0012308602 New energy: -10088.7400628421 LBFGS step = 0.001230860 Function value and RMS = -10088.7400628421 0.0008311435 after 15 LBFGS steps Proposed step size: 0.0019800039 New energy: -10088.7400648417 LBFGS step = 0.001980004 Function value and RMS = -10088.7400648417 0.0009854592 after 16 LBFGS steps Proposed step size: 0.0007703452 New energy: -10088.7400667556 LBFGS step = 0.000770345 Function value and RMS = -10088.7400667556 0.0006496169 after 17 LBFGS steps Proposed step size: 0.0010755893 New energy: -10088.7400686294 LBFGS step = 0.001075589 Function value and RMS = -10088.7400686294 0.0007219019 after 18 LBFGS steps Proposed step size: 0.0014574797 New energy: -10088.7400704762 LBFGS step = 0.001457480 Function value and RMS = -10088.7400704762 0.0009266738 after 19 LBFGS steps Proposed step size: 0.0027353411 New energy: -10088.7400730234 LBFGS step = 0.002735341 Function value and RMS = -10088.7400730234 0.0008935859 after 20 LBFGS steps Proposed step size: 0.0016957977 New energy: -10088.7400749093 LBFGS step = 0.001695798 Function value and RMS = -10088.7400749093 0.0008866170 after 21 LBFGS steps Proposed step size: 0.0009142575 New energy: -10088.7400766071 LBFGS step = 0.000914258 Function value and RMS = -10088.7400766071 0.0006913774 after 22 LBFGS steps Proposed step size: 0.0009349235 New energy: -10088.7400783477 LBFGS step = 0.000934924 Function value and RMS = -10088.7400783477 0.0007340727 after 23 LBFGS steps Proposed step size: 0.0018478621 New energy: -10088.7400801610 LBFGS step = 0.001847862 Function value and RMS = -10088.7400801610 0.0012019097 after 24 LBFGS steps Proposed step size: 0.0011454130 New energy: -10088.7400820740 LBFGS step = 0.001145413 Function value and RMS = -10088.7400820740 0.0006627891 after 25 LBFGS steps Proposed step size: 0.0012212879 New energy: -10088.7400836404 LBFGS step = 0.001221288 Function value and RMS = -10088.7400836404 0.0006197519 after 26 LBFGS steps Proposed step size: 0.0013328555 New energy: -10088.7400851222 LBFGS step = 0.001332856 Function value and RMS = -10088.7400851222 0.0007709665 after 27 LBFGS steps Proposed step size: 0.0027587779 New energy: -10088.7400871068 LBFGS step = 0.002758778 Function value and RMS = -10088.7400871068 0.0012126131 after 28 LBFGS steps Proposed step size: 0.0011052038 New energy: -10088.7400891501 LBFGS step = 0.001105204 Function value and RMS = -10088.7400891501 0.0007041833 after 29 LBFGS steps Proposed step size: 0.0006806975 New energy: -10088.7400907548 LBFGS step = 0.000680698 Function value and RMS = -10088.7400907548 0.0006166572 after 30 LBFGS steps Proposed step size: 0.0008886253 New energy: -10088.7400921797 LBFGS step = 0.000888625 Function value and RMS = -10088.7400921797 0.0007283985 after 31 LBFGS steps Proposed step size: 0.0020334676 New energy: -10088.7400937071 LBFGS step = 0.002033468 Function value and RMS = -10088.7400937071 0.0012502999 after 32 LBFGS steps Proposed step size: 0.0009100425 New energy: -10088.7400954608 LBFGS step = 0.000910043 Function value and RMS = -10088.7400954608 0.0006517427 after 33 LBFGS steps Proposed step size: 0.0010072104 New energy: -10088.7400969984 LBFGS step = 0.001007210 Function value and RMS = -10088.7400969984 0.0005945532 after 34 LBFGS steps Proposed step size: 0.0011096774 New energy: -10088.7400982575 LBFGS step = 0.001109677 Function value and RMS = -10088.7400982575 0.0006854281 after 35 LBFGS steps Proposed step size: 0.0024063098 New energy: -10088.7400995782 LBFGS step = 0.002406310 Function value and RMS = -10088.7400995782 0.0015987345 after 36 LBFGS steps Proposed step size: 0.0006323826 New energy: -10088.7401017230 LBFGS step = 0.000632383 Function value and RMS = -10088.7401017230 0.0006624870 after 37 LBFGS steps Proposed step size: 0.0003003574 New energy: -10088.7401028061 LBFGS step = 0.000300357 Function value and RMS = -10088.7401028061 0.0005346529 after 38 LBFGS steps Proposed step size: 0.0006962151 New energy: -10088.7401042012 LBFGS step = 0.000696215 Function value and RMS = -10088.7401042012 0.0006573549 after 39 LBFGS steps Proposed step size: 0.0014900364 New energy: -10088.7401060332 LBFGS step = 0.001490036 Function value and RMS = -10088.7401060332 0.0009567443 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007488910 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0009567 Beginning of optimization cycle 40. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72160 -7.79593 -7.64726 -10088.740109896287 -10088.740109891631 -10088.740106033161 Predicted gradient component = -0.0000023283 Function value and RMS = -7.7959323050 0.0019956292 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1293315564 ,factor on device: 0.1293315564 ,G norm: 0.1293315564 Proposed step size: 0.0129331556 D,D2,D3,E+,E-,E = -7.75699 -7.79084 -7.72314 -10088.740109932609 -10088.740109890699 -10088.740106033161 Predicted gradient component = -0.0000209548 New energy: -7.7908354256 Function increased from -7.7959323050 to -7.7908354256 - reducing step size to 0.0001672665 D,D2,D3,E+,E-,E = -7.76164 -7.79590 -7.72738 -10088.740109926090 -10088.740109901875 -10088.740106033161 Predicted gradient component = -0.0000121072 New energy: -7.7959008034 LBFGS step = 0.000167267 Function value and RMS = -7.7959008034 0.0087442649 after 1 LBFGS steps Eigenvalue % change = 0.000404078 Proposed step size: 0.000129022 D,D2,D3,E+,E-,E = -7.75140 -7.79594 -7.70686 -10088.740109896287 -10088.740109921433 -10088.740106033161 Predicted gradient component = 0.0000125729 New energy: -7.7959350542 LBFGS step = 0.000129022 Function value and RMS = -7.7959350542 0.0005921717 after 2 LBFGS steps Eigenvalue % change = 0.000439341 Proposed step size: 0.000009036 D,D2,D3,E+,E-,E = -7.72253 -7.79594 -7.64912 -10088.740109908395 -10088.740109880455 -10088.740106033161 Predicted gradient component = -0.0000139698 New energy: -7.7959353049 LBFGS step = 0.000009036 Function value and RMS = -7.7959353049 0.0004722043 after 3 LBFGS steps Eigenvalue % change = 0.000003216 Proposed step size: 0.000054331 D,D2,D3,E+,E-,E = -7.75326 -7.79594 -7.71058 -10088.740109924227 -10088.740109895356 -10088.740106033161 Predicted gradient component = -0.0000144355 New energy: -7.7959360522 LBFGS step = 0.000054331 Function value and RMS = -7.7959360522 0.0006738180 after 4 LBFGS steps Eigenvalue % change = 0.000009585 Proposed step size: 0.000035801 D,D2,D3,E+,E-,E = -7.75326 -7.79594 -7.71059 -10088.740109918639 -10088.740109900944 -10088.740106033161 Predicted gradient component = -0.0000088476 New energy: -7.7959357455 LBFGS step = 0.000035801 Function value and RMS = -7.7959357455 0.0013621092 after 5 LBFGS steps Eigenvalue % change = 0.000003933 Proposed step size: 0.000021344 D,D2,D3,E+,E-,E = -7.73743 -7.79594 -7.67892 -10088.740109920502 -10088.740109883249 -10088.740106033161 Predicted gradient component = -0.0000186265 New energy: -7.7959363125 LBFGS step = 0.000021344 Function value and RMS = -7.7959363125 0.0002552546 after 6 LBFGS steps Eigenvalue % change = 0.000007273 Diagonal inverse Hessian elements = 0.0001614716 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.795936 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.795936 -0.000000 0.500000 0.000192 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7401059987 0.0009567443 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0022481351 New energy: -10088.7401078204 LBFGS step = 0.002248135 Function value and RMS = -10088.7401078204 0.0007883888 after 1 LBFGS steps Proposed step size: 0.0006494489 New energy: -10088.7401092546 LBFGS step = 0.000649449 Function value and RMS = -10088.7401092546 0.0005370249 after 2 LBFGS steps Proposed step size: 0.0009219646 New energy: -10088.7401109282 LBFGS step = 0.000921965 Function value and RMS = -10088.7401109282 0.0007029518 after 3 LBFGS steps Proposed step size: 0.0009918385 New energy: -10088.7401123010 LBFGS step = 0.000991839 Function value and RMS = -10088.7401123010 0.0009094251 after 4 LBFGS steps Proposed step size: 0.0016200029 New energy: -10088.7401144439 LBFGS step = 0.001620003 Function value and RMS = -10088.7401144439 0.0007355926 after 5 LBFGS steps Proposed step size: 0.0026241271 New energy: -10088.7401159732 LBFGS step = 0.002624127 Function value and RMS = -10088.7401159732 0.0015072102 after 6 LBFGS steps Proposed step size: 0.0006471355 New energy: -10088.7401182214 LBFGS step = 0.000647136 Function value and RMS = -10088.7401182214 0.0006857310 after 7 LBFGS steps Proposed step size: 0.0003297609 New energy: -10088.7401195122 LBFGS step = 0.000329761 Function value and RMS = -10088.7401195122 0.0006260313 after 8 LBFGS steps Proposed step size: 0.0012348295 New energy: -10088.7401214903 LBFGS step = 0.001234830 Function value and RMS = -10088.7401214903 0.0007623237 after 9 LBFGS steps Proposed step size: 0.0023134127 New energy: -10088.7401224263 LBFGS step = 0.002313413 Function value and RMS = -10088.7401224263 0.0018022659 after 10 LBFGS steps Proposed step size: 0.0006512734 New energy: -10088.7401248999 LBFGS step = 0.000651273 Function value and RMS = -10088.7401248999 0.0007617762 after 11 LBFGS steps Proposed step size: 0.0009211604 New energy: -10088.7401263928 LBFGS step = 0.000921160 Function value and RMS = -10088.7401263928 0.0005843292 after 12 LBFGS steps Proposed step size: 0.0013925969 New energy: -10088.7401280589 LBFGS step = 0.001392597 Function value and RMS = -10088.7401280589 0.0007224154 after 13 LBFGS steps Proposed step size: 0.0019144572 New energy: -10088.7401304776 LBFGS step = 0.001914457 Function value and RMS = -10088.7401304776 0.0007939681 after 14 LBFGS steps Proposed step size: 0.0047430286 New energy: -10088.7401266722 LBFGS step = 0.004743029 Function value and RMS = -10088.7401266722 0.0034172504 after 15 LBFGS steps Proposed step size: 0.0014284043 New energy: -10088.7401340613 LBFGS step = 0.001428404 Function value and RMS = -10088.7401340613 0.0006000923 after 16 LBFGS steps Proposed step size: 0.0001008500 New energy: -10088.7401348203 LBFGS step = 0.000100850 Function value and RMS = -10088.7401348203 0.0004677055 after 17 LBFGS steps Proposed step size: 0.0007632478 New energy: -10088.7401366532 LBFGS step = 0.000763248 Function value and RMS = -10088.7401366532 0.0005847436 after 18 LBFGS steps Proposed step size: 0.0013051949 New energy: -10088.7401383240 LBFGS step = 0.001305195 Function value and RMS = -10088.7401383240 0.0009540293 after 19 LBFGS steps Proposed step size: 0.0025085008 New energy: -10088.7401403952 LBFGS step = 0.002508501 Function value and RMS = -10088.7401403952 0.0006630113 after 20 LBFGS steps Proposed step size: 0.0011249281 New energy: -10088.7401419124 LBFGS step = 0.001124928 Function value and RMS = -10088.7401419124 0.0005240190 after 21 LBFGS steps Proposed step size: 0.0017852678 New energy: -10088.7401435981 LBFGS step = 0.001785268 Function value and RMS = -10088.7401435981 0.0008822833 after 22 LBFGS steps Proposed step size: 0.0009968168 New energy: -10088.7401449606 LBFGS step = 0.000996817 Function value and RMS = -10088.7401449606 0.0008828633 after 23 LBFGS steps Proposed step size: 0.0004624132 New energy: -10088.7401464442 LBFGS step = 0.000462413 Function value and RMS = -10088.7401464442 0.0006988057 after 24 LBFGS steps Proposed step size: 0.0018202494 New energy: -10088.7401487976 LBFGS step = 0.001820249 Function value and RMS = -10088.7401487976 0.0010066339 after 25 LBFGS steps Proposed step size: 0.0011944253 New energy: -10088.7401500326 LBFGS step = 0.001194425 Function value and RMS = -10088.7401500326 0.0009298785 after 26 LBFGS steps Proposed step size: 0.0003688855 New energy: -10088.7401510132 LBFGS step = 0.000368886 Function value and RMS = -10088.7401510132 0.0006878302 after 27 LBFGS steps Proposed step size: 0.0024293077 New energy: -10088.7401534533 LBFGS step = 0.002429308 Function value and RMS = -10088.7401534533 0.0006491074 after 28 LBFGS steps Proposed step size: 0.0011746649 New energy: -10088.7401544908 LBFGS step = 0.001174665 Function value and RMS = -10088.7401544908 0.0009048522 after 29 LBFGS steps Proposed step size: 0.0009769036 New energy: -10088.7401558654 LBFGS step = 0.000976904 Function value and RMS = -10088.7401558654 0.0007869628 after 30 LBFGS steps Proposed step size: 0.0038100630 New energy: -10088.7401583260 LBFGS step = 0.003810063 Function value and RMS = -10088.7401583260 0.0015418028 after 31 LBFGS steps Proposed step size: 0.0012642010 New energy: -10088.7401605472 LBFGS step = 0.001264201 Function value and RMS = -10088.7401605472 0.0008119167 after 32 LBFGS steps Proposed step size: 0.0003353594 New energy: -10088.7401614608 LBFGS step = 0.000335359 Function value and RMS = -10088.7401614608 0.0005824151 after 33 LBFGS steps Proposed step size: 0.0007092555 New energy: -10088.7401636839 LBFGS step = 0.000709255 Function value and RMS = -10088.7401636839 0.0005588309 after 34 LBFGS steps Proposed step size: 0.0027985684 New energy: -10088.7401648322 LBFGS step = 0.002798568 Function value and RMS = -10088.7401648322 0.0013775482 after 35 LBFGS steps Proposed step size: 0.0010519231 New energy: -10088.7401666213 LBFGS step = 0.001051923 Function value and RMS = -10088.7401666213 0.0007209719 after 36 LBFGS steps Proposed step size: 0.0022882867 New energy: -10088.7401684299 LBFGS step = 0.002288287 Function value and RMS = -10088.7401684299 0.0005803930 after 37 LBFGS steps Proposed step size: 0.0016347458 New energy: -10088.7401698250 LBFGS step = 0.001634746 Function value and RMS = -10088.7401698250 0.0006969922 after 38 LBFGS steps Proposed step size: 0.0029220400 New energy: -10088.7401723741 LBFGS step = 0.002922040 Function value and RMS = -10088.7401723741 0.0012063269 after 39 LBFGS steps Proposed step size: 0.0030089410 New energy: -10088.7401747331 LBFGS step = 0.003008941 Function value and RMS = -10088.7401747331 0.0009967646 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006192215 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0009968 Beginning of optimization cycle 41. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78493 -7.79293 -7.77692 -10088.740178595297 -10088.740178655833 -10088.740174733102 Predicted gradient component = 0.0000302680 Function value and RMS = -7.7929270364 0.0042177896 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2733440089 ,factor on device: 0.2733440089 ,G norm: 0.2733440089 Proposed step size: 0.0273344009 D,D2,D3,E+,E-,E = -7.59494 -7.66668 -7.52319 -10088.740178538486 -10088.740178522654 -10088.740174733102 Predicted gradient component = -0.0000079162 New energy: -7.6666838292 Function increased from -7.7929270364 to -7.6666838292 - reducing step size to 0.0007471695 D,D2,D3,E+,E-,E = -7.78679 -7.79185 -7.78173 -10088.740178597160 -10088.740178655833 -10088.740174733102 Predicted gradient component = 0.0000293367 New energy: -7.7918484023 Function increased from -7.7929270364 to -7.7918484023 - reducing step size to 0.0000747169 D,D2,D3,E+,E-,E = -7.77841 -7.79293 -7.76388 -10088.740178602748 -10088.740178641863 -10088.740174733102 Predicted gradient component = 0.0000195578 New energy: -7.7929346455 LBFGS step = 0.000074717 Function value and RMS = -7.7929346455 0.0012268563 after 1 LBFGS steps Eigenvalue % change = 0.000097640 Proposed step size: 0.000015900 D,D2,D3,E+,E-,E = -7.79983 -7.79294 -7.80672 -10088.740178624168 -10088.740178641863 -10088.740174733102 Predicted gradient component = 0.0000088476 New energy: -7.7929353026 LBFGS step = 0.000015900 Function value and RMS = -7.7929353026 0.0002913857 after 2 LBFGS steps Eigenvalue % change = 0.000008432 Diagonal inverse Hessian elements = 0.0002102413 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.792935 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000003 -7.792935 -0.000000 0.500000 0.000107 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7401747275 0.0009967646 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004512537 New energy: -10088.7401766088 LBFGS step = 0.000451254 Function value and RMS = -10088.7401766088 0.0006136581 after 1 LBFGS steps Proposed step size: 0.0001691715 New energy: -10088.7401789110 LBFGS step = 0.000169171 Function value and RMS = -10088.7401789110 0.0007526802 after 2 LBFGS steps Proposed step size: 0.0013138443 New energy: -10088.7401807560 LBFGS step = 0.001313844 Function value and RMS = -10088.7401807560 0.0010161311 after 3 LBFGS steps Proposed step size: 0.0031289941 New energy: -10088.7401834913 LBFGS step = 0.003128994 Function value and RMS = -10088.7401834913 0.0008036546 after 4 LBFGS steps Proposed step size: 0.0042559848 New energy: -10088.7401855737 LBFGS step = 0.004255985 Function value and RMS = -10088.7401855737 0.0012194618 after 5 LBFGS steps Proposed step size: 0.0015930421 New energy: -10088.7401875937 LBFGS step = 0.001593042 Function value and RMS = -10088.7401875937 0.0007190986 after 6 LBFGS steps Proposed step size: 0.0006136910 New energy: -10088.7401892319 LBFGS step = 0.000613691 Function value and RMS = -10088.7401892319 0.0006731589 after 7 LBFGS steps Proposed step size: 0.0007793188 New energy: -10088.7401910909 LBFGS step = 0.000779319 Function value and RMS = -10088.7401910909 0.0009167087 after 8 LBFGS steps Proposed step size: 0.0014812318 New energy: -10088.7401929041 LBFGS step = 0.001481232 Function value and RMS = -10088.7401929041 0.0008805164 after 9 LBFGS steps Proposed step size: 0.0005569424 New energy: -10088.7401944371 LBFGS step = 0.000556942 Function value and RMS = -10088.7401944371 0.0006331905 after 10 LBFGS steps Proposed step size: 0.0014610103 New energy: -10088.7401962765 LBFGS step = 0.001461010 Function value and RMS = -10088.7401962765 0.0007098858 after 11 LBFGS steps Proposed step size: 0.0016061151 New energy: -10088.7401977358 LBFGS step = 0.001606115 Function value and RMS = -10088.7401977358 0.0009297232 after 12 LBFGS steps Proposed step size: 0.0013754465 New energy: -10088.7401995165 LBFGS step = 0.001375446 Function value and RMS = -10088.7401995165 0.0007488777 after 13 LBFGS steps Proposed step size: 0.0029642549 New energy: -10088.7402017144 LBFGS step = 0.002964255 Function value and RMS = -10088.7402017144 0.0010970029 after 14 LBFGS steps Proposed step size: 0.0007150400 New energy: -10088.7402034067 LBFGS step = 0.000715040 Function value and RMS = -10088.7402034067 0.0008130350 after 15 LBFGS steps Proposed step size: 0.0001394694 New energy: -10088.7402048483 LBFGS step = 0.000139469 Function value and RMS = -10088.7402048483 0.0007274896 after 16 LBFGS steps Proposed step size: 0.0012278102 New energy: -10088.7402077178 LBFGS step = 0.001227810 Function value and RMS = -10088.7402077178 0.0010542209 after 17 LBFGS steps Proposed step size: 0.0018188629 New energy: -10088.7402093215 LBFGS step = 0.001818863 Function value and RMS = -10088.7402093215 0.0012666151 after 18 LBFGS steps Proposed step size: 0.0007968291 New energy: -10088.7402109653 LBFGS step = 0.000796829 Function value and RMS = -10088.7402109653 0.0007557173 after 19 LBFGS steps Proposed step size: 0.0028531720 New energy: -10088.7402136736 LBFGS step = 0.002853172 Function value and RMS = -10088.7402136736 0.0006553497 after 20 LBFGS steps Proposed step size: 0.0017606332 New energy: -10088.7402154189 LBFGS step = 0.001760633 Function value and RMS = -10088.7402154189 0.0007531597 after 21 LBFGS steps Proposed step size: 0.0050553375 New energy: -10088.7402154589 LBFGS step = 0.005055338 Function value and RMS = -10088.7402154589 0.0027238151 after 22 LBFGS steps Proposed step size: 0.0001176056 New energy: -10088.7402204666 LBFGS step = 0.000117606 Function value and RMS = -10088.7402204666 0.0007288348 after 23 LBFGS steps Proposed step size: 0.0003162779 New energy: -10088.7402218739 LBFGS step = 0.000316278 Function value and RMS = -10088.7402218739 0.0005595020 after 24 LBFGS steps Proposed step size: 0.0005787440 New energy: -10088.7402241202 LBFGS step = 0.000578744 Function value and RMS = -10088.7402241202 0.0007606799 after 25 LBFGS steps Proposed step size: 0.0019242047 New energy: -10088.7402269086 LBFGS step = 0.001924205 Function value and RMS = -10088.7402269086 0.0011043702 after 26 LBFGS steps Proposed step size: 0.0035578333 New energy: -10088.7402297975 LBFGS step = 0.003557833 Function value and RMS = -10088.7402297975 0.0010511181 after 27 LBFGS steps Proposed step size: 0.0011248472 New energy: -10088.7402320364 LBFGS step = 0.001124847 Function value and RMS = -10088.7402320364 0.0006528383 after 28 LBFGS steps Proposed step size: 0.0018349865 New energy: -10088.7402341226 LBFGS step = 0.001834987 Function value and RMS = -10088.7402341226 0.0008467650 after 29 LBFGS steps Proposed step size: 0.0020930161 New energy: -10088.7402363662 LBFGS step = 0.002093016 Function value and RMS = -10088.7402363662 0.0010616461 after 30 LBFGS steps Proposed step size: 0.0043395919 New energy: -10088.7402393790 LBFGS step = 0.004339592 Function value and RMS = -10088.7402393790 0.0013468753 after 31 LBFGS steps Proposed step size: 0.0013896318 New energy: -10088.7402420482 LBFGS step = 0.001389632 Function value and RMS = -10088.7402420482 0.0007849890 after 32 LBFGS steps Proposed step size: 0.0006789727 New energy: -10088.7402440188 LBFGS step = 0.000678973 Function value and RMS = -10088.7402440188 0.0008041504 after 33 LBFGS steps Proposed step size: 0.0014785786 New energy: -10088.7402463518 LBFGS step = 0.001478579 Function value and RMS = -10088.7402463518 0.0009526893 after 34 LBFGS steps Proposed step size: 0.0037153368 New energy: -10088.7402479267 LBFGS step = 0.003715337 Function value and RMS = -10088.7402479267 0.0018876028 after 35 LBFGS steps Proposed step size: 0.0007532993 New energy: -10088.7402509358 LBFGS step = 0.000753299 Function value and RMS = -10088.7402509358 0.0007243087 after 36 LBFGS steps Proposed step size: 0.0009673473 New energy: -10088.7402522778 LBFGS step = 0.000967347 Function value and RMS = -10088.7402522778 0.0006083442 after 37 LBFGS steps Proposed step size: 0.0014618078 New energy: -10088.7402539430 LBFGS step = 0.001461808 Function value and RMS = -10088.7402539430 0.0007605881 after 38 LBFGS steps Proposed step size: 0.0023703226 New energy: -10088.7402564529 LBFGS step = 0.002370323 Function value and RMS = -10088.7402564529 0.0010501890 after 39 LBFGS steps Proposed step size: 0.0035442573 New energy: -10088.7402583240 LBFGS step = 0.003544257 Function value and RMS = -10088.7402583240 0.0012618621 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006065777 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0012619 Beginning of optimization cycle 42. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79051 -7.79342 -7.78761 -10088.740262225270 -10088.740262213163 -10088.740258323960 Predicted gradient component = -0.0000060536 Function value and RMS = -7.7934194192 0.0027557842 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1785952289 ,factor on device: 0.1785952289 ,G norm: 0.1785952289 Proposed step size: 0.0178595229 D,D2,D3,E+,E-,E = -7.78958 -7.77311 -7.80605 -10088.740262219682 -10088.740262217820 -10088.740258323960 Predicted gradient component = -0.0000009313 New energy: -7.7731094475 Function increased from -7.7934194192 to -7.7731094475 - reducing step size to 0.0003189626 D,D2,D3,E+,E-,E = -7.81752 -7.79327 -7.84178 -10088.740262229927 -10088.740262235515 -10088.740258323960 Predicted gradient component = 0.0000027940 New energy: -7.7932675919 LBFGS step = 0.000318963 Function value and RMS = -7.7932675919 0.0184152562 after 1 LBFGS steps Eigenvalue % change = 0.001948186 Proposed step size: 0.000272290 D,D2,D3,E+,E-,E = -7.80448 -7.79342 -7.81554 -10088.740262241103 -10088.740262211300 -10088.740258323960 Predicted gradient component = -0.0000149012 New energy: -7.7934238061 LBFGS step = 0.000272290 Function value and RMS = -7.7934238061 0.0005890494 after 2 LBFGS steps Eigenvalue % change = 0.002004436 Proposed step size: 0.000008757 D,D2,D3,E+,E-,E = -7.80355 -7.79342 -7.81368 -10088.740262225270 -10088.740262226202 -10088.740258323960 Predicted gradient component = 0.0000004657 New energy: -7.7934241239 LBFGS step = 0.000008757 Function value and RMS = -7.7934241239 0.0004898228 after 3 LBFGS steps Eigenvalue % change = 0.000004078 Proposed step size: 0.000065759 D,D2,D3,E+,E-,E = -7.76816 -7.79342 -7.74290 -10088.740262206644 -10088.740262209438 -10088.740258323960 Predicted gradient component = 0.0000013970 New energy: -7.7934248998 LBFGS step = 0.000065759 Function value and RMS = -7.7934248998 0.0009319056 after 4 LBFGS steps Eigenvalue % change = 0.000009956 Proposed step size: 0.000032912 D,D2,D3,E+,E-,E = -7.82963 -7.79342 -7.86583 -10088.740262245759 -10088.740262231790 -10088.740258323960 Predicted gradient component = -0.0000069849 New energy: -7.7934248363 LBFGS step = 0.000032912 Function value and RMS = -7.7934248363 0.0011461828 after 5 LBFGS steps Eigenvalue % change = 0.000000814 Proposed step size: 0.000021006 D,D2,D3,E+,E-,E = -7.81845 -7.79343 -7.84348 -10088.740262244828 -10088.740262221545 -10088.740258323960 Predicted gradient component = -0.0000116415 New energy: -7.7934252700 LBFGS step = 0.000021006 Function value and RMS = -7.7934252700 0.0002636371 after 6 LBFGS steps Eigenvalue % change = 0.000005564 Diagonal inverse Hessian elements = 0.0001785268 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.793425 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000003 -7.793425 -0.000000 0.500000 0.000136 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7402583053 0.0012618621 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001204172 New energy: -10088.7402603971 LBFGS step = 0.000120417 Function value and RMS = -10088.7402603971 0.0005962779 after 1 LBFGS steps Proposed step size: 0.0001282923 New energy: -10088.7402619002 LBFGS step = 0.000128292 Function value and RMS = -10088.7402619002 0.0007134608 after 2 LBFGS steps Proposed step size: 0.0009168778 New energy: -10088.7402635012 LBFGS step = 0.000916878 Function value and RMS = -10088.7402635012 0.0008478515 after 3 LBFGS steps Proposed step size: 0.0035099347 New energy: -10088.7402650686 LBFGS step = 0.003509935 Function value and RMS = -10088.7402650686 0.0020895115 after 4 LBFGS steps Proposed step size: 0.0015358101 New energy: -10088.7402684567 LBFGS step = 0.001535810 Function value and RMS = -10088.7402684567 0.0007425493 after 5 LBFGS steps Proposed step size: 0.0011409284 New energy: -10088.7402699450 LBFGS step = 0.001140928 Function value and RMS = -10088.7402699450 0.0005849230 after 6 LBFGS steps Proposed step size: 0.0019004867 New energy: -10088.7402717369 LBFGS step = 0.001900487 Function value and RMS = -10088.7402717369 0.0007845705 after 7 LBFGS steps Proposed step size: 0.0021781638 New energy: -10088.7402740465 LBFGS step = 0.002178164 Function value and RMS = -10088.7402740465 0.0009468241 after 8 LBFGS steps Proposed step size: 0.0048027406 New energy: -10088.7402752237 LBFGS step = 0.004802741 Function value and RMS = -10088.7402752237 0.0018896727 after 9 LBFGS steps Proposed step size: 0.0005352777 New energy: -10088.7402786873 LBFGS step = 0.000535278 Function value and RMS = -10088.7402786873 0.0006375089 after 10 LBFGS steps Proposed step size: 0.0002333191 New energy: -10088.7402800433 LBFGS step = 0.000233319 Function value and RMS = -10088.7402800433 0.0006492261 after 11 LBFGS steps Proposed step size: 0.0009063446 New energy: -10088.7402821481 LBFGS step = 0.000906345 Function value and RMS = -10088.7402821481 0.0008458385 after 12 LBFGS steps Proposed step size: 0.0030598942 New energy: -10088.7402844811 LBFGS step = 0.003059894 Function value and RMS = -10088.7402844811 0.0016751187 after 13 LBFGS steps Proposed step size: 0.0029717929 New energy: -10088.7402875368 LBFGS step = 0.002971793 Function value and RMS = -10088.7402875368 0.0008032691 after 14 LBFGS steps Proposed step size: 0.0022442193 New energy: -10088.7402895857 LBFGS step = 0.002244219 Function value and RMS = -10088.7402895857 0.0006250739 after 15 LBFGS steps Proposed step size: 0.0028259668 New energy: -10088.7402916867 LBFGS step = 0.002825967 Function value and RMS = -10088.7402916867 0.0008285872 after 16 LBFGS steps Proposed step size: 0.0032127378 New energy: -10088.7402935950 LBFGS step = 0.003212738 Function value and RMS = -10088.7402935950 0.0014891905 after 17 LBFGS steps Proposed step size: 0.0012505094 New energy: -10088.7402960947 LBFGS step = 0.001250509 Function value and RMS = -10088.7402960947 0.0008992593 after 18 LBFGS steps Proposed step size: 0.0010437886 New energy: -10088.7402988356 LBFGS step = 0.001043789 Function value and RMS = -10088.7402988356 0.0006758123 after 19 LBFGS steps Proposed step size: 0.0009814003 New energy: -10088.7403006246 LBFGS step = 0.000981400 Function value and RMS = -10088.7403006246 0.0008062943 after 20 LBFGS steps Proposed step size: 0.0031177241 New energy: -10088.7403027732 LBFGS step = 0.003117724 Function value and RMS = -10088.7403027732 0.0015187224 after 21 LBFGS steps Proposed step size: 0.0016227459 New energy: -10088.7403053567 LBFGS step = 0.001622746 Function value and RMS = -10088.7403053567 0.0008252342 after 22 LBFGS steps Proposed step size: 0.0019608417 New energy: -10088.7403075853 LBFGS step = 0.001960842 Function value and RMS = -10088.7403075853 0.0007522914 after 23 LBFGS steps Proposed step size: 0.0024221745 New energy: -10088.7403097423 LBFGS step = 0.002422175 Function value and RMS = -10088.7403097423 0.0008873961 after 24 LBFGS steps Proposed step size: 0.0039090794 New energy: -10088.7403125158 LBFGS step = 0.003909079 Function value and RMS = -10088.7403125158 0.0015839192 after 25 LBFGS steps Proposed step size: 0.0024899991 New energy: -10088.7403155807 LBFGS step = 0.002489999 Function value and RMS = -10088.7403155807 0.0008754668 after 26 LBFGS steps Proposed step size: 0.0010197103 New energy: -10088.7403180730 LBFGS step = 0.001019710 Function value and RMS = -10088.7403180730 0.0007055675 after 27 LBFGS steps Proposed step size: 0.0011891536 New energy: -10088.7403203435 LBFGS step = 0.001189154 Function value and RMS = -10088.7403203435 0.0009686733 after 28 LBFGS steps Proposed step size: 0.0021823532 New energy: -10088.7403226607 LBFGS step = 0.002182353 Function value and RMS = -10088.7403226607 0.0012541581 after 29 LBFGS steps Proposed step size: 0.0012932072 New energy: -10088.7403249135 LBFGS step = 0.001293207 Function value and RMS = -10088.7403249135 0.0008087963 after 30 LBFGS steps Proposed step size: 0.0029491869 New energy: -10088.7403278518 LBFGS step = 0.002949187 Function value and RMS = -10088.7403278518 0.0007645133 after 31 LBFGS steps Proposed step size: 0.0019837363 New energy: -10088.7403294826 LBFGS step = 0.001983736 Function value and RMS = -10088.7403294826 0.0009979083 after 32 LBFGS steps Proposed step size: 0.0022800492 New energy: -10088.7403318258 LBFGS step = 0.002280049 Function value and RMS = -10088.7403318258 0.0008494137 after 33 LBFGS steps Proposed step size: 0.0041993972 New energy: -10088.7403342566 LBFGS step = 0.004199397 Function value and RMS = -10088.7403342566 0.0018124224 after 34 LBFGS steps Proposed step size: 0.0011951014 New energy: -10088.7403375125 LBFGS step = 0.001195101 Function value and RMS = -10088.7403375125 0.0007360531 after 35 LBFGS steps Proposed step size: 0.0001092312 New energy: -10088.7403390575 LBFGS step = 0.000109231 Function value and RMS = -10088.7403390575 0.0007063565 after 36 LBFGS steps Proposed step size: 0.0017547582 New energy: -10088.7403426608 LBFGS step = 0.001754758 Function value and RMS = -10088.7403426608 0.0009494584 after 37 LBFGS steps Proposed step size: 0.0046644833 New energy: -10088.7403415143 LBFGS step = 0.004664483 Function value and RMS = -10088.7403415143 0.0029412771 after 38 LBFGS steps Proposed step size: 0.0002063685 New energy: -10088.7403466487 LBFGS step = 0.000206369 Function value and RMS = -10088.7403466487 0.0008724504 after 39 LBFGS steps Proposed step size: 0.0012162170 New energy: -10088.7403481556 LBFGS step = 0.001216217 Function value and RMS = -10088.7403481556 0.0006135420 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004933124 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0006135 Beginning of optimization cycle 43. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81100 -7.79219 -7.82981 -10088.740351994522 -10088.740352127701 -10088.740348155610 Predicted gradient component = 0.0000665896 Function value and RMS = -7.7921932587 0.0047346815 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3068424292 ,factor on device: 0.3068424292 ,G norm: 0.3068424292 Proposed step size: 0.0306842429 D,D2,D3,E+,E-,E = -7.62753 -7.59690 -7.65817 -10088.740351975895 -10088.740351962857 -10088.740348155610 Predicted gradient component = -0.0000065193 New energy: -7.5968965303 Function increased from -7.7921932587 to -7.5968965303 - reducing step size to 0.0009415228 D,D2,D3,E+,E-,E = -7.80355 -7.79050 -7.81660 -10088.740352017805 -10088.740352096967 -10088.740348155610 Predicted gradient component = 0.0000395812 New energy: -7.7905001331 Function increased from -7.7921932587 to -7.7905001331 - reducing step size to 0.0000941523 D,D2,D3,E+,E-,E = -7.87526 -7.79220 -7.95833 -10088.740352041088 -10088.740352145396 -10088.740348155610 Predicted gradient component = 0.0000521541 New energy: -7.7922023450 LBFGS step = 0.000094152 Function value and RMS = -7.7922023450 0.0021597751 after 1 LBFGS steps Eigenvalue % change = 0.000116607 Proposed step size: 0.000026362 D,D2,D3,E+,E-,E = -7.82590 -7.79220 -7.85960 -10088.740352012217 -10088.740352124907 -10088.740348155610 Predicted gradient component = 0.0000563450 New energy: -7.7922044257 LBFGS step = 0.000026362 Function value and RMS = -7.7922044257 0.0006846277 after 2 LBFGS steps Eigenvalue % change = 0.000026703 Proposed step size: 0.000012621 D,D2,D3,E+,E-,E = -7.84267 -7.79220 -7.89313 -10088.740352026187 -10088.740352127701 -10088.740348155610 Predicted gradient component = 0.0000507571 New energy: -7.7922048964 LBFGS step = 0.000012621 Function value and RMS = -7.7922048964 0.0005657045 after 3 LBFGS steps Eigenvalue % change = 0.000006041 Proposed step size: 0.000045146 D,D2,D3,E+,E-,E = -7.86409 -7.79221 -7.93597 -10088.740352041088 -10088.740352134220 -10088.740348155610 Predicted gradient component = 0.0000465661 New energy: -7.7922058945 LBFGS step = 0.000045146 Function value and RMS = -7.7922058945 0.0005478579 after 4 LBFGS steps Eigenvalue % change = 0.000012808 Proposed step size: 0.000043360 D,D2,D3,E+,E-,E = -7.82497 -7.79221 -7.85774 -10088.740352041088 -10088.740352095105 -10088.740348155610 Predicted gradient component = 0.0000270084 New energy: -7.7922062422 LBFGS step = 0.000043360 Function value and RMS = -7.7922062422 0.0010095018 after 5 LBFGS steps Eigenvalue % change = 0.000004463 Proposed step size: 0.000020930 D,D2,D3,E+,E-,E = -7.83894 -7.79221 -7.88568 -10088.740352028050 -10088.740352122113 -10088.740348155610 Predicted gradient component = 0.0000470318 New energy: -7.7922066619 LBFGS step = 0.000020930 Function value and RMS = -7.7922066619 0.0003156322 after 6 LBFGS steps Eigenvalue % change = 0.000005387 Proposed step size: 0.000008375 D,D2,D3,E+,E-,E = -7.82590 -7.79221 -7.85960 -10088.740352027118 -10088.740352110006 -10088.740348155610 Predicted gradient component = 0.0000414439 New energy: -7.7922067638 LBFGS step = 0.000008375 Function value and RMS = -7.7922067638 0.0002449497 after 7 LBFGS steps Eigenvalue % change = 0.000001308 Diagonal inverse Hessian elements = 0.0003194952 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.792207 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000002 -7.792207 -0.000000 0.500000 0.000144 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7403481798 0.0006135420 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0033244035 New energy: -10088.7403508835 LBFGS step = 0.003324404 Function value and RMS = -10088.7403508835 0.0008193830 after 1 LBFGS steps Proposed step size: 0.0027898961 New energy: -10088.7403537845 LBFGS step = 0.002789896 Function value and RMS = -10088.7403537845 0.0008874650 after 2 LBFGS steps Proposed step size: 0.0065746608 New energy: -10088.7403526958 LBFGS step = 0.006574661 Function value and RMS = -10088.7403526958 0.0034058735 after 3 LBFGS steps Proposed step size: 0.0007691055 New energy: -10088.7403596798 LBFGS step = 0.000769106 Function value and RMS = -10088.7403596798 0.0008028469 after 4 LBFGS steps Proposed step size: 0.0004884675 New energy: -10088.7403611904 LBFGS step = 0.000488467 Function value and RMS = -10088.7403611904 0.0005467814 after 5 LBFGS steps Proposed step size: 0.0008135005 New energy: -10088.7403637357 LBFGS step = 0.000813501 Function value and RMS = -10088.7403637357 0.0007601515 after 6 LBFGS steps Proposed step size: 0.0022994869 New energy: -10088.7403664822 LBFGS step = 0.002299487 Function value and RMS = -10088.7403664822 0.0010007116 after 7 LBFGS steps Proposed step size: 0.0060356194 New energy: -10088.7403685087 LBFGS step = 0.006035619 Function value and RMS = -10088.7403685087 0.0017038481 after 8 LBFGS steps Proposed step size: 0.0003887465 New energy: -10088.7403717972 LBFGS step = 0.000388747 Function value and RMS = -10088.7403717972 0.0006292628 after 9 LBFGS steps Proposed step size: 0.0006095715 New energy: -10088.7403731486 LBFGS step = 0.000609571 Function value and RMS = -10088.7403731486 0.0006744012 after 10 LBFGS steps Proposed step size: 0.0015104395 New energy: -10088.7403754164 LBFGS step = 0.001510440 Function value and RMS = -10088.7403754164 0.0008563185 after 11 LBFGS steps Proposed step size: 0.0035188083 New energy: -10088.7403757786 LBFGS step = 0.003518808 Function value and RMS = -10088.7403757786 0.0024555668 after 12 LBFGS steps Proposed step size: 0.0006036348 New energy: -10088.7403799677 LBFGS step = 0.000603635 Function value and RMS = -10088.7403799677 0.0007708010 after 13 LBFGS steps Proposed step size: 0.0005768626 New energy: -10088.7403813712 LBFGS step = 0.000576863 Function value and RMS = -10088.7403813712 0.0005713518 after 14 LBFGS steps Proposed step size: 0.0015111241 New energy: -10088.7403831594 LBFGS step = 0.001511124 Function value and RMS = -10088.7403831594 0.0007319302 after 15 LBFGS steps Proposed step size: 0.0024452770 New energy: -10088.7403858565 LBFGS step = 0.002445277 Function value and RMS = -10088.7403858565 0.0008667391 after 16 LBFGS steps Proposed step size: 0.0063741058 New energy: -10088.7403834825 LBFGS step = 0.006374106 Function value and RMS = -10088.7403834825 0.0033269456 after 17 LBFGS steps Proposed step size: 0.0010993482 New energy: -10088.7403906602 LBFGS step = 0.001099348 Function value and RMS = -10088.7403906602 0.0006969175 after 18 LBFGS steps Proposed step size: 0.0000654359 New energy: -10088.7403916670 LBFGS step = 0.000065436 Function value and RMS = -10088.7403916670 0.0005530340 after 19 LBFGS steps Proposed step size: 0.0012978084 New energy: -10088.7403939962 LBFGS step = 0.001297808 Function value and RMS = -10088.7403939962 0.0007416792 after 20 LBFGS steps Proposed step size: 0.0024900565 New energy: -10088.7403965443 LBFGS step = 0.002490056 Function value and RMS = -10088.7403965443 0.0010835304 after 21 LBFGS steps Proposed step size: 0.0051682977 New energy: -10088.7403993774 LBFGS step = 0.005168298 Function value and RMS = -10088.7403993774 0.0012426928 after 22 LBFGS steps Proposed step size: 0.0012919445 New energy: -10088.7404019050 LBFGS step = 0.001291944 Function value and RMS = -10088.7404019050 0.0006793055 after 23 LBFGS steps Proposed step size: 0.0016487824 New energy: -10088.7404041728 LBFGS step = 0.001648782 Function value and RMS = -10088.7404041728 0.0007899834 after 24 LBFGS steps Proposed step size: 0.0018697145 New energy: -10088.7404061630 LBFGS step = 0.001869714 Function value and RMS = -10088.7404061630 0.0009571274 after 25 LBFGS steps Proposed step size: 0.0045287410 New energy: -10088.7404087279 LBFGS step = 0.004528741 Function value and RMS = -10088.7404087279 0.0013915362 after 26 LBFGS steps Proposed step size: 0.0010889981 New energy: -10088.7404111372 LBFGS step = 0.001088998 Function value and RMS = -10088.7404111372 0.0006846254 after 27 LBFGS steps Proposed step size: 0.0004399362 New energy: -10088.7404125445 LBFGS step = 0.000439936 Function value and RMS = -10088.7404125445 0.0006588485 after 28 LBFGS steps Proposed step size: 0.0011066530 New energy: -10088.7404142655 LBFGS step = 0.001106653 Function value and RMS = -10088.7404142655 0.0007759941 after 29 LBFGS steps Proposed step size: 0.0030097728 New energy: -10088.7404157929 LBFGS step = 0.003009773 Function value and RMS = -10088.7404157929 0.0016588360 after 30 LBFGS steps Proposed step size: 0.0008770255 New energy: -10088.7404181501 LBFGS step = 0.000877025 Function value and RMS = -10088.7404181501 0.0007125752 after 31 LBFGS steps Proposed step size: 0.0010552013 New energy: -10088.7404196244 LBFGS step = 0.001055201 Function value and RMS = -10088.7404196244 0.0006010208 after 32 LBFGS steps Proposed step size: 0.0013293869 New energy: -10088.7404210521 LBFGS step = 0.001329387 Function value and RMS = -10088.7404210521 0.0007664274 after 33 LBFGS steps Proposed step size: 0.0023713394 New energy: -10088.7404235071 LBFGS step = 0.002371339 Function value and RMS = -10088.7404235071 0.0010758278 after 34 LBFGS steps Proposed step size: 0.0037544080 New energy: -10088.7404253790 LBFGS step = 0.003754408 Function value and RMS = -10088.7404253790 0.0012869802 after 35 LBFGS steps Proposed step size: 0.0001717100 New energy: -10088.7404274801 LBFGS step = 0.000171710 Function value and RMS = -10088.7404274801 0.0006035501 after 36 LBFGS steps Proposed step size: 0.0001022455 New energy: -10088.7404290689 LBFGS step = 0.000102246 Function value and RMS = -10088.7404290689 0.0006960881 after 37 LBFGS steps Proposed step size: 0.0008358035 New energy: -10088.7404306028 LBFGS step = 0.000835804 Function value and RMS = -10088.7404306028 0.0008199190 after 38 LBFGS steps Proposed step size: 0.0033715639 New energy: -10088.7404315295 LBFGS step = 0.003371564 Function value and RMS = -10088.7404315295 0.0022584877 after 39 LBFGS steps Proposed step size: 0.0010260642 New energy: -10088.7404348888 LBFGS step = 0.001026064 Function value and RMS = -10088.7404348888 0.0007139478 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0002987943 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007139 Beginning of optimization cycle 44. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81659 -7.79139 -7.84179 -10088.740438777953 -10088.740438816138 -10088.740434888750 Predicted gradient component = 0.0000190921 Function value and RMS = -7.7913899486 0.0017350430 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1124436379 ,factor on device: 0.1124436379 ,G norm: 0.1124436379 Proposed step size: 0.0112443638 D,D2,D3,E+,E-,E = -7.83242 -7.78823 -7.87661 -10088.740438805893 -10088.740438804030 -10088.740434888750 Predicted gradient component = -0.0000009313 New energy: -7.7882319476 Function increased from -7.7913899486 to -7.7882319476 - reducing step size to 0.0001264357 D,D2,D3,E+,E-,E = -7.78958 -7.79137 -7.78779 -10088.740438771434 -10088.740438795649 -10088.740434888750 Predicted gradient component = 0.0000121072 New energy: -7.7913712103 LBFGS step = 0.000126436 Function value and RMS = -7.7913712103 0.0067218047 after 1 LBFGS steps Eigenvalue % change = 0.000240500 Proposed step size: 0.000097434 D,D2,D3,E+,E-,E = -7.80728 -7.79139 -7.82316 -10088.740438783541 -10088.740438801236 -10088.740434888750 Predicted gradient component = 0.0000088476 New energy: -7.7913916872 LBFGS step = 0.000097434 Function value and RMS = -7.7913916872 0.0003447606 after 2 LBFGS steps Eigenvalue % change = 0.000262815 Proposed step size: 0.000005046 D,D2,D3,E+,E-,E = -7.81007 -7.79139 -7.82875 -10088.740438768640 -10088.740438818932 -10088.740434888750 Predicted gradient component = 0.0000251457 New energy: -7.7913917888 LBFGS step = 0.000005046 Function value and RMS = -7.7913917888 0.0002859478 after 3 LBFGS steps Eigenvalue % change = 0.000001304 Diagonal inverse Hessian elements = 0.0003750668 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.791392 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.791392 -0.000000 0.500000 0.000124 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7404348878 0.0007139478 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0008054265 New energy: -10088.7404359886 LBFGS step = 0.000805427 Function value and RMS = -10088.7404359886 0.0005212778 after 1 LBFGS steps Proposed step size: 0.0015506810 New energy: -10088.7404373698 LBFGS step = 0.001550681 Function value and RMS = -10088.7404373698 0.0006882761 after 2 LBFGS steps Proposed step size: 0.0017398233 New energy: -10088.7404392371 LBFGS step = 0.001739823 Function value and RMS = -10088.7404392371 0.0008067013 after 3 LBFGS steps Proposed step size: 0.0038539943 New energy: -10088.7404399253 LBFGS step = 0.003853994 Function value and RMS = -10088.7404399253 0.0021762601 after 4 LBFGS steps Proposed step size: 0.0003329480 New energy: -10088.7404433861 LBFGS step = 0.000332948 Function value and RMS = -10088.7404433861 0.0006448378 after 5 LBFGS steps Proposed step size: 0.0002020721 New energy: -10088.7404445978 LBFGS step = 0.000202072 Function value and RMS = -10088.7404445978 0.0005098495 after 6 LBFGS steps Proposed step size: 0.0006204438 New energy: -10088.7404462276 LBFGS step = 0.000620444 Function value and RMS = -10088.7404462276 0.0006651911 after 7 LBFGS steps Proposed step size: 0.0016913344 New energy: -10088.7404480772 LBFGS step = 0.001691334 Function value and RMS = -10088.7404480772 0.0009290007 after 8 LBFGS steps Proposed step size: 0.0031520181 New energy: -10088.7404500553 LBFGS step = 0.003152018 Function value and RMS = -10088.7404500553 0.0008727222 after 9 LBFGS steps Proposed step size: 0.0010734458 New energy: -10088.7404516991 LBFGS step = 0.001073446 Function value and RMS = -10088.7404516991 0.0005883443 after 10 LBFGS steps Proposed step size: 0.0015782085 New energy: -10088.7404536195 LBFGS step = 0.001578208 Function value and RMS = -10088.7404536195 0.0007579023 after 11 LBFGS steps Proposed step size: 0.0012831841 New energy: -10088.7404551795 LBFGS step = 0.001283184 Function value and RMS = -10088.7404551795 0.0009082081 after 12 LBFGS steps Proposed step size: 0.0022676287 New energy: -10088.7404577406 LBFGS step = 0.002267629 Function value and RMS = -10088.7404577406 0.0007854011 after 13 LBFGS steps Proposed step size: 0.0017293469 New energy: -10088.7404594291 LBFGS step = 0.001729347 Function value and RMS = -10088.7404594291 0.0011100153 after 14 LBFGS steps Proposed step size: 0.0004200771 New energy: -10088.7404611213 LBFGS step = 0.000420077 Function value and RMS = -10088.7404611213 0.0007340940 after 15 LBFGS steps Proposed step size: 0.0007578808 New energy: -10088.7404629337 LBFGS step = 0.000757881 Function value and RMS = -10088.7404629337 0.0006979762 after 16 LBFGS steps Proposed step size: 0.0018122379 New energy: -10088.7404648252 LBFGS step = 0.001812238 Function value and RMS = -10088.7404648252 0.0009196625 after 17 LBFGS steps Proposed step size: 0.0030784646 New energy: -10088.7404671246 LBFGS step = 0.003078465 Function value and RMS = -10088.7404671246 0.0009123105 after 18 LBFGS steps Proposed step size: 0.0015154766 New energy: -10088.7404690161 LBFGS step = 0.001515477 Function value and RMS = -10088.7404690161 0.0006974292 after 19 LBFGS steps Proposed step size: 0.0020345479 New energy: -10088.7404712299 LBFGS step = 0.002034548 Function value and RMS = -10088.7404712299 0.0008028677 after 20 LBFGS steps Proposed step size: 0.0014089757 New energy: -10088.7404726576 LBFGS step = 0.001408976 Function value and RMS = -10088.7404726576 0.0010012427 after 21 LBFGS steps Proposed step size: 0.0007550559 New energy: -10088.7404742865 LBFGS step = 0.000755056 Function value and RMS = -10088.7404742865 0.0007109931 after 22 LBFGS steps Proposed step size: 0.0016023433 New energy: -10088.7404766250 LBFGS step = 0.001602343 Function value and RMS = -10088.7404766250 0.0007851798 after 23 LBFGS steps Proposed step size: 0.0014809877 New energy: -10088.7404779568 LBFGS step = 0.001480988 Function value and RMS = -10088.7404779568 0.0010175345 after 24 LBFGS steps Proposed step size: 0.0008914853 New energy: -10088.7404792653 LBFGS step = 0.000891485 Function value and RMS = -10088.7404792653 0.0007666654 after 25 LBFGS steps Proposed step size: 0.0028409146 New energy: -10088.7404818311 LBFGS step = 0.002840915 Function value and RMS = -10088.7404818311 0.0008026842 after 26 LBFGS steps Proposed step size: 0.0013118242 New energy: -10088.7404829897 LBFGS step = 0.001311824 Function value and RMS = -10088.7404829897 0.0010213460 after 27 LBFGS steps Proposed step size: 0.0004049468 New energy: -10088.7404841660 LBFGS step = 0.000404947 Function value and RMS = -10088.7404841660 0.0007694363 after 28 LBFGS steps Proposed step size: 0.0020993840 New energy: -10088.7404870912 LBFGS step = 0.002099384 Function value and RMS = -10088.7404870912 0.0006434565 after 29 LBFGS steps Proposed step size: 0.0009653649 New energy: -10088.7404882200 LBFGS step = 0.000965365 Function value and RMS = -10088.7404882200 0.0008155239 after 30 LBFGS steps Proposed step size: 0.0014073142 New energy: -10088.7404898470 LBFGS step = 0.001407314 Function value and RMS = -10088.7404898470 0.0006923891 after 31 LBFGS steps Proposed step size: 0.0042399850 New energy: -10088.7404908556 LBFGS step = 0.004239985 Function value and RMS = -10088.7404908556 0.0018954629 after 32 LBFGS steps Proposed step size: 0.0003262587 New energy: -10088.7404935565 LBFGS step = 0.000326259 Function value and RMS = -10088.7404935565 0.0005856453 after 33 LBFGS steps Proposed step size: 0.0002983123 New energy: -10088.7404943136 LBFGS step = 0.000298312 Function value and RMS = -10088.7404943136 0.0005242268 after 34 LBFGS steps Proposed step size: 0.0007648129 New energy: -10088.7404965060 LBFGS step = 0.000764813 Function value and RMS = -10088.7404965060 0.0006999011 after 35 LBFGS steps Proposed step size: 0.0027977531 New energy: -10088.7404973656 LBFGS step = 0.002797753 Function value and RMS = -10088.7404973656 0.0018811201 after 36 LBFGS steps Proposed step size: 0.0007782402 New energy: -10088.7404998466 LBFGS step = 0.000778240 Function value and RMS = -10088.7404998466 0.0007308499 after 37 LBFGS steps Proposed step size: 0.0013851049 New energy: -10088.7405010574 LBFGS step = 0.001385105 Function value and RMS = -10088.7405010574 0.0005000921 after 38 LBFGS steps Proposed step size: 0.0018509591 New energy: -10088.7405023417 LBFGS step = 0.001850959 Function value and RMS = -10088.7405023417 0.0006133279 after 39 LBFGS steps Proposed step size: 0.0020482786 New energy: -10088.7405041996 LBFGS step = 0.002048279 Function value and RMS = -10088.7405041996 0.0007927282 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0011086930 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007927 Beginning of optimization cycle 45. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.89296 -7.79587 -7.99005 -10088.740508168004 -10088.740508124232 -10088.740504199639 Predicted gradient component = -0.0000218861 Function value and RMS = -7.7958664085 0.0021532564 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1395469660 ,factor on device: 0.1395469660 ,G norm: 0.1395469660 Proposed step size: 0.0139546966 D,D2,D3,E+,E-,E = -7.88551 -7.79048 -7.98054 -10088.740508155897 -10088.740508128889 -10088.740504199639 Predicted gradient component = -0.0000135042 New energy: -7.7904764239 Function increased from -7.7958664085 to -7.7904764239 - reducing step size to 0.0001947336 D,D2,D3,E+,E-,E = -7.88923 -7.79584 -7.98263 -10088.740508154035 -10088.740508134477 -10088.740504199639 Predicted gradient component = -0.0000097789 New energy: -7.7958369179 LBFGS step = 0.000194734 Function value and RMS = -7.7958369179 0.0084047399 after 1 LBFGS steps Eigenvalue % change = 0.000378286 Proposed step size: 0.000138624 D,D2,D3,E+,E-,E = -7.85105 -7.79587 -7.90623 -10088.740508129820 -10088.740508120507 -10088.740504199639 Predicted gradient component = -0.0000046566 New energy: -7.7958708566 LBFGS step = 0.000138624 Function value and RMS = -7.7958708566 0.0007640085 after 2 LBFGS steps Eigenvalue % change = 0.000435341 Proposed step size: 0.000013262 D,D2,D3,E+,E-,E = -7.83242 -7.79587 -7.86897 -10088.740508114919 -10088.740508116782 -10088.740504199639 Predicted gradient component = 0.0000009313 New energy: -7.7958713827 LBFGS step = 0.000013262 Function value and RMS = -7.7958713827 0.0005759323 after 3 LBFGS steps Eigenvalue % change = 0.000006748 Proposed step size: 0.000063246 D,D2,D3,E+,E-,E = -7.85012 -7.79587 -7.90436 -10088.740508133546 -10088.740508115850 -10088.740504199639 Predicted gradient component = -0.0000088476 New energy: -7.7958724324 LBFGS step = 0.000063246 Function value and RMS = -7.7958724324 0.0008301727 after 4 LBFGS steps Eigenvalue % change = 0.000013465 Proposed step size: 0.000042420 D,D2,D3,E+,E-,E = -7.83801 -7.79587 -7.88015 -10088.740508121438 -10088.740508115850 -10088.740504199639 Predicted gradient component = -0.0000027940 New energy: -7.7958723426 LBFGS step = 0.000042420 Function value and RMS = -7.7958723426 0.0013998145 after 5 LBFGS steps Eigenvalue % change = 0.000001151 Proposed step size: 0.000018003 D,D2,D3,E+,E-,E = -7.85943 -7.79587 -7.92299 -10088.740508130752 -10088.740508127958 -10088.740504199639 Predicted gradient component = -0.0000013970 New energy: -7.7958729263 LBFGS step = 0.000018003 Function value and RMS = -7.7958729263 0.0004342550 after 6 LBFGS steps Eigenvalue % change = 0.000007487 Proposed step size: 0.000007899 D,D2,D3,E+,E-,E = -7.84919 -7.79587 -7.90250 -10088.740508122370 -10088.740508126095 -10088.740504199639 Predicted gradient component = 0.0000018626 New energy: -7.7958730876 LBFGS step = 0.000007899 Function value and RMS = -7.7958730876 0.0003190294 after 7 LBFGS steps Eigenvalue % change = 0.000002070 Proposed step size: 0.000041065 D,D2,D3,E+,E-,E = -7.83149 -7.79587 -7.86711 -10088.740508114919 -10088.740508115850 -10088.740504199639 Predicted gradient component = 0.0000004657 New energy: -7.7958735197 LBFGS step = 0.000041065 Function value and RMS = -7.7958735197 0.0004551262 after 8 LBFGS steps Eigenvalue % change = 0.000005543 Proposed step size: 0.000037976 D,D2,D3,E+,E-,E = -7.82311 -7.79587 -7.85035 -10088.740508113056 -10088.740508109331 -10088.740504199639 Predicted gradient component = -0.0000018626 New energy: -7.7958738494 LBFGS step = 0.000037976 Function value and RMS = -7.7958738494 0.0004234964 after 9 LBFGS steps Eigenvalue % change = 0.000004229 Proposed step size: 0.000079253 D,D2,D3,E+,E-,E = -7.85477 -7.79587 -7.91368 -10088.740508124232 -10088.740508129820 -10088.740504199639 Predicted gradient component = 0.0000027940 New energy: -7.7958741170 LBFGS step = 0.000079253 Function value and RMS = -7.7958741170 0.0007275997 after 10 LBFGS steps Eigenvalue % change = 0.000003433 Proposed step size: 0.000036165 D,D2,D3,E+,E-,E = -7.87340 -7.79587 -7.95093 -10088.740508150309 -10088.740508122370 -10088.740504199639 Predicted gradient component = -0.0000139698 New energy: -7.7958742157 LBFGS step = 0.000036165 Function value and RMS = -7.7958742157 0.0006485122 after 11 LBFGS steps Eigenvalue % change = 0.000001266 Proposed step size: 0.000024917 D,D2,D3,E+,E-,E = -7.88085 -7.79587 -7.96583 -10088.740508136339 -10088.740508143790 -10088.740504199639 Predicted gradient component = 0.0000037253 New energy: -7.7958744085 LBFGS step = 0.000024917 Function value and RMS = -7.7958744085 0.0001770737 after 12 LBFGS steps Eigenvalue % change = 0.000002473 Diagonal inverse Hessian elements = 0.0002017635 Reason for termination: Convergence achieved Smallest eigenvalue converged in 12 steps value is -7.795874 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000002 -7.795874 0.000000 0.500000 0.000119 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7405042062 0.0007927282 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0036335458 New energy: -10088.7405049792 LBFGS step = 0.003633546 Function value and RMS = -10088.7405049792 0.0015367563 after 1 LBFGS steps Proposed step size: 0.0010063457 New energy: -10088.7405071454 LBFGS step = 0.001006346 Function value and RMS = -10088.7405071454 0.0005165764 after 2 LBFGS steps Proposed step size: 0.0005654340 New energy: -10088.7405079706 LBFGS step = 0.000565434 Function value and RMS = -10088.7405079706 0.0005192606 after 3 LBFGS steps Proposed step size: 0.0002201860 New energy: -10088.7405093620 LBFGS step = 0.000220186 Function value and RMS = -10088.7405093620 0.0006734666 after 4 LBFGS steps Proposed step size: 0.0019613572 New energy: -10088.7405111110 LBFGS step = 0.001961357 Function value and RMS = -10088.7405111110 0.0012595802 after 5 LBFGS steps Proposed step size: 0.0025330610 New energy: -10088.7405130742 LBFGS step = 0.002533061 Function value and RMS = -10088.7405130742 0.0006498741 after 6 LBFGS steps Proposed step size: 0.0015978605 New energy: -10088.7405143064 LBFGS step = 0.001597860 Function value and RMS = -10088.7405143064 0.0004883333 after 7 LBFGS steps Proposed step size: 0.0024425132 New energy: -10088.7405156977 LBFGS step = 0.002442513 Function value and RMS = -10088.7405156977 0.0007184904 after 8 LBFGS steps Proposed step size: 0.0019039166 New energy: -10088.7405167399 LBFGS step = 0.001903917 Function value and RMS = -10088.7405167399 0.0011003736 after 9 LBFGS steps Proposed step size: 0.0003031106 New energy: -10088.7405181294 LBFGS step = 0.000303111 Function value and RMS = -10088.7405181294 0.0007285003 after 10 LBFGS steps Proposed step size: 0.0004959572 New energy: -10088.7405204829 LBFGS step = 0.000495957 Function value and RMS = -10088.7405204829 0.0006033791 after 11 LBFGS steps Proposed step size: 0.0008047797 New energy: -10088.7405217094 LBFGS step = 0.000804780 Function value and RMS = -10088.7405217094 0.0007137237 after 12 LBFGS steps Proposed step size: 0.0030190457 New energy: -10088.7405239753 LBFGS step = 0.003019046 Function value and RMS = -10088.7405239753 0.0009463556 after 13 LBFGS steps Proposed step size: 0.0022036666 New energy: -10088.7405257653 LBFGS step = 0.002203667 Function value and RMS = -10088.7405257653 0.0008957431 after 14 LBFGS steps Proposed step size: 0.0011028898 New energy: -10088.7405271614 LBFGS step = 0.001102890 Function value and RMS = -10088.7405271614 0.0006880137 after 15 LBFGS steps Proposed step size: 0.0017480188 New energy: -10088.7405289775 LBFGS step = 0.001748019 Function value and RMS = -10088.7405289775 0.0006998560 after 16 LBFGS steps Proposed step size: 0.0014620966 New energy: -10088.7405303763 LBFGS step = 0.001462097 Function value and RMS = -10088.7405303763 0.0008162938 after 17 LBFGS steps Proposed step size: 0.0014578078 New energy: -10088.7405319046 LBFGS step = 0.001457808 Function value and RMS = -10088.7405319046 0.0006600265 after 18 LBFGS steps Proposed step size: 0.0014841276 New energy: -10088.7405333268 LBFGS step = 0.001484128 Function value and RMS = -10088.7405333268 0.0008082866 after 19 LBFGS steps Proposed step size: 0.0006453669 New energy: -10088.7405344881 LBFGS step = 0.000645367 Function value and RMS = -10088.7405344881 0.0006008845 after 20 LBFGS steps Proposed step size: 0.0007217231 New energy: -10088.7405355554 LBFGS step = 0.000721723 Function value and RMS = -10088.7405355554 0.0005670972 after 21 LBFGS steps Proposed step size: 0.0014581112 New energy: -10088.7405370176 LBFGS step = 0.001458111 Function value and RMS = -10088.7405370176 0.0007423256 after 22 LBFGS steps Proposed step size: 0.0019310664 New energy: -10088.7405381585 LBFGS step = 0.001931066 Function value and RMS = -10088.7405381585 0.0008085278 after 23 LBFGS steps Proposed step size: 0.0010364489 New energy: -10088.7405393319 LBFGS step = 0.001036449 Function value and RMS = -10088.7405393319 0.0005886805 after 24 LBFGS steps Proposed step size: 0.0015052806 New energy: -10088.7405406740 LBFGS step = 0.001505281 Function value and RMS = -10088.7405406740 0.0005628478 after 25 LBFGS steps Proposed step size: 0.0011810280 New energy: -10088.7405418996 LBFGS step = 0.001181028 Function value and RMS = -10088.7405418996 0.0007496320 after 26 LBFGS steps Proposed step size: 0.0016943941 New energy: -10088.7405434577 LBFGS step = 0.001694394 Function value and RMS = -10088.7405434577 0.0006007942 after 27 LBFGS steps Proposed step size: 0.0014522803 New energy: -10088.7405447224 LBFGS step = 0.001452280 Function value and RMS = -10088.7405447224 0.0006535321 after 28 LBFGS steps Proposed step size: 0.0010444459 New energy: -10088.7405459248 LBFGS step = 0.001044446 Function value and RMS = -10088.7405459248 0.0006039259 after 29 LBFGS steps Proposed step size: 0.0012131117 New energy: -10088.7405470684 LBFGS step = 0.001213112 Function value and RMS = -10088.7405470684 0.0005842150 after 30 LBFGS steps Proposed step size: 0.0013409576 New energy: -10088.7405482745 LBFGS step = 0.001340958 Function value and RMS = -10088.7405482745 0.0005791192 after 31 LBFGS steps Proposed step size: 0.0016301088 New energy: -10088.7405496389 LBFGS step = 0.001630109 Function value and RMS = -10088.7405496389 0.0007449278 after 32 LBFGS steps Proposed step size: 0.0010225402 New energy: -10088.7405509651 LBFGS step = 0.001022540 Function value and RMS = -10088.7405509651 0.0006135201 after 33 LBFGS steps Proposed step size: 0.0008755643 New energy: -10088.7405523704 LBFGS step = 0.000875564 Function value and RMS = -10088.7405523704 0.0005913617 after 34 LBFGS steps Proposed step size: 0.0010211176 New energy: -10088.7405535253 LBFGS step = 0.001021118 Function value and RMS = -10088.7405535253 0.0008027467 after 35 LBFGS steps Proposed step size: 0.0005957517 New energy: -10088.7405545879 LBFGS step = 0.000595752 Function value and RMS = -10088.7405545879 0.0005622113 after 36 LBFGS steps Proposed step size: 0.0008783756 New energy: -10088.7405556785 LBFGS step = 0.000878376 Function value and RMS = -10088.7405556785 0.0005512908 after 37 LBFGS steps Proposed step size: 0.0013242860 New energy: -10088.7405570522 LBFGS step = 0.001324286 Function value and RMS = -10088.7405570522 0.0006821387 after 38 LBFGS steps Proposed step size: 0.0023642644 New energy: -10088.7405584073 LBFGS step = 0.002364264 Function value and RMS = -10088.7405584073 0.0010540795 after 39 LBFGS steps Proposed step size: 0.0007574235 New energy: -10088.7405597949 LBFGS step = 0.000757423 Function value and RMS = -10088.7405597949 0.0005698826 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004073251 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005699 Beginning of optimization cycle 46. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84546 -7.79843 -7.89249 -10088.740563722327 -10088.740563713014 -10088.740559794940 Predicted gradient component = -0.0000046566 Function value and RMS = -7.7984293393 0.0087943518 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.5699391337 ,factor on device: 0.5699391337 ,G norm: 0.5699391337 Proposed step size: 0.0569939134 D,D2,D3,E+,E-,E = -5.46686 -5.43600 -5.49772 -10088.740562486462 -10088.740562570281 -10088.740559794940 Predicted gradient component = 0.0000419095 New energy: -5.4360037257 Function increased from -7.7984293393 to -5.4360037257 - reducing step size to 0.0032483062 D,D2,D3,E+,E-,E = -7.78865 -7.77645 -7.80085 -10088.740563677624 -10088.740563700907 -10088.740559794940 Predicted gradient component = 0.0000116415 New energy: -7.7764465235 Function increased from -7.7984293393 to -7.7764465235 - reducing step size to 0.0003248306 D,D2,D3,E+,E-,E = -7.88085 -7.79838 -7.96333 -10088.740563724190 -10088.740563746542 -10088.740559794940 Predicted gradient component = 0.0000111759 New energy: -7.7983761124 LBFGS step = 0.000324831 Function value and RMS = -7.7983761124 0.0142161941 after 1 LBFGS steps Eigenvalue % change = 0.000682538 Proposed step size: 0.000196973 D,D2,D3,E+,E-,E = -7.81845 -7.79847 -7.83844 -10088.740563709289 -10088.740563699044 -10088.740559794940 Predicted gradient component = -0.0000051223 New energy: -7.7984663590 LBFGS step = 0.000196973 Function value and RMS = -7.7984663590 0.0007643090 after 2 LBFGS steps Eigenvalue % change = 0.001157235 Proposed step size: 0.000010752 D,D2,D3,E+,E-,E = -7.82870 -7.79847 -7.85893 -10088.740563706495 -10088.740563712083 -10088.740559794940 Predicted gradient component = 0.0000027940 New energy: -7.7984668409 LBFGS step = 0.000010752 Function value and RMS = -7.7984668409 0.0006094233 after 3 LBFGS steps Eigenvalue % change = 0.000006179 Proposed step size: 0.000060287 D,D2,D3,E+,E-,E = -7.85198 -7.79847 -7.90549 -10088.740563715808 -10088.740563726053 -10088.740559794940 Predicted gradient component = 0.0000051223 New energy: -7.7984679615 LBFGS step = 0.000060287 Function value and RMS = -7.7984679615 0.0006516111 after 4 LBFGS steps Eigenvalue % change = 0.000014370 Proposed step size: 0.000038526 D,D2,D3,E+,E-,E = -7.81380 -7.79847 -7.82913 -10088.740563672967 -10088.740563730709 -10088.740559794940 Predicted gradient component = 0.0000288710 New energy: -7.7984674400 LBFGS step = 0.000038526 Function value and RMS = -7.7984674400 0.0016998851 after 5 LBFGS steps Eigenvalue % change = 0.000006687 Proposed step size: 0.000022119 D,D2,D3,E+,E-,E = -7.83801 -7.79847 -7.87755 -10088.740563724190 -10088.740563703701 -10088.740559794940 Predicted gradient component = -0.0000102445 New energy: -7.7984682563 LBFGS step = 0.000022119 Function value and RMS = -7.7984682563 0.0003645873 after 6 LBFGS steps Eigenvalue % change = 0.000010468 Proposed step size: 0.000005526 D,D2,D3,E+,E-,E = -7.84174 -7.79847 -7.88500 -10088.740563712083 -10088.740563719533 -10088.740559794940 Predicted gradient component = 0.0000037253 New energy: -7.7984683466 LBFGS step = 0.000005526 Function value and RMS = -7.7984683466 0.0002924092 after 7 LBFGS steps Eigenvalue % change = 0.000001158 Diagonal inverse Hessian elements = 0.0002283615 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.798468 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000003 -7.798468 0.000000 0.500000 0.000140 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7405597959 0.0005698826 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004409975 New energy: -10088.7405609339 LBFGS step = 0.000440998 Function value and RMS = -10088.7405609339 0.0005466143 after 1 LBFGS steps Proposed step size: 0.0008991794 New energy: -10088.7405621819 LBFGS step = 0.000899179 Function value and RMS = -10088.7405621819 0.0006304776 after 2 LBFGS steps Proposed step size: 0.0022646667 New energy: -10088.7405624306 LBFGS step = 0.002264667 Function value and RMS = -10088.7405624306 0.0017620740 after 3 LBFGS steps Proposed step size: 0.0001465377 New energy: -10088.7405645587 LBFGS step = 0.000146538 Function value and RMS = -10088.7405645587 0.0005465814 after 4 LBFGS steps Proposed step size: 0.0003443916 New energy: -10088.7405651631 LBFGS step = 0.000344392 Function value and RMS = -10088.7405651631 0.0004079205 after 5 LBFGS steps Proposed step size: 0.0009271282 New energy: -10088.7405661214 LBFGS step = 0.000927128 Function value and RMS = -10088.7405661214 0.0005302878 after 6 LBFGS steps Proposed step size: 0.0012611160 New energy: -10088.7405673712 LBFGS step = 0.001261116 Function value and RMS = -10088.7405673712 0.0006826998 after 7 LBFGS steps Proposed step size: 0.0029851033 New energy: -10088.7405682076 LBFGS step = 0.002985103 Function value and RMS = -10088.7405682076 0.0012056800 after 8 LBFGS steps Proposed step size: 0.0001577988 New energy: -10088.7405697312 LBFGS step = 0.000157799 Function value and RMS = -10088.7405697312 0.0004561954 after 9 LBFGS steps Proposed step size: 0.0000807157 New energy: -10088.7405703850 LBFGS step = 0.000080716 Function value and RMS = -10088.7405703850 0.0004790478 after 10 LBFGS steps Proposed step size: 0.0005424840 New energy: -10088.7405714272 LBFGS step = 0.000542484 Function value and RMS = -10088.7405714272 0.0005814848 after 11 LBFGS steps Proposed step size: 0.0017131569 New energy: -10088.7405721359 LBFGS step = 0.001713157 Function value and RMS = -10088.7405721359 0.0014157379 after 12 LBFGS steps Proposed step size: 0.0008666016 New energy: -10088.7405736195 LBFGS step = 0.000866602 Function value and RMS = -10088.7405736195 0.0005202142 after 13 LBFGS steps Proposed step size: 0.0006829297 New energy: -10088.7405742677 LBFGS step = 0.000682930 Function value and RMS = -10088.7405742677 0.0003835732 after 14 LBFGS steps Proposed step size: 0.0009884065 New energy: -10088.7405749960 LBFGS step = 0.000988407 Function value and RMS = -10088.7405749960 0.0004951795 after 15 LBFGS steps Proposed step size: 0.0012120373 New energy: -10088.7405761331 LBFGS step = 0.001212037 Function value and RMS = -10088.7405761331 0.0006234792 after 16 LBFGS steps Proposed step size: 0.0023862218 New energy: -10088.7405763147 LBFGS step = 0.002386222 Function value and RMS = -10088.7405763147 0.0014614844 after 17 LBFGS steps Proposed step size: 0.0003276803 New energy: -10088.7405780265 LBFGS step = 0.000327680 Function value and RMS = -10088.7405780265 0.0004282616 after 18 LBFGS steps Proposed step size: 0.0002399836 New energy: -10088.7405784586 LBFGS step = 0.000239984 Function value and RMS = -10088.7405784586 0.0003696298 after 19 LBFGS steps Proposed step size: 0.0001796247 New energy: -10088.7405792661 LBFGS step = 0.000179625 Function value and RMS = -10088.7405792661 0.0004805289 after 20 LBFGS steps Proposed step size: 0.0009207692 New energy: -10088.7405803036 LBFGS step = 0.000920769 Function value and RMS = -10088.7405803036 0.0007751579 after 21 LBFGS steps Proposed step size: 0.0015643316 New energy: -10088.7405813718 LBFGS step = 0.001564332 Function value and RMS = -10088.7405813718 0.0006217631 after 22 LBFGS steps Proposed step size: 0.0011320037 New energy: -10088.7405823823 LBFGS step = 0.001132004 Function value and RMS = -10088.7405823823 0.0004410888 after 23 LBFGS steps Proposed step size: 0.0020060126 New energy: -10088.7405837001 LBFGS step = 0.002006013 Function value and RMS = -10088.7405837001 0.0007048992 after 24 LBFGS steps Proposed step size: 0.0010650602 New energy: -10088.7405845504 LBFGS step = 0.001065060 Function value and RMS = -10088.7405845504 0.0008073626 after 25 LBFGS steps Proposed step size: 0.0001590473 New energy: -10088.7405852228 LBFGS step = 0.000159047 Function value and RMS = -10088.7405852228 0.0005816497 after 26 LBFGS steps Proposed step size: 0.0007332198 New energy: -10088.7405867791 LBFGS step = 0.000733220 Function value and RMS = -10088.7405867791 0.0005386886 after 27 LBFGS steps Proposed step size: 0.0007289356 New energy: -10088.7405873137 LBFGS step = 0.000728936 Function value and RMS = -10088.7405873137 0.0007415069 after 28 LBFGS steps Proposed step size: 0.0005697951 New energy: -10088.7405880671 LBFGS step = 0.000569795 Function value and RMS = -10088.7405880671 0.0006177400 after 29 LBFGS steps Proposed step size: 0.0028134494 New energy: -10088.7405897491 LBFGS step = 0.002813449 Function value and RMS = -10088.7405897491 0.0008891579 after 30 LBFGS steps Proposed step size: 0.0011255210 New energy: -10088.7405902920 LBFGS step = 0.001125521 Function value and RMS = -10088.7405902920 0.0009115773 after 31 LBFGS steps Proposed step size: 0.0005072072 New energy: -10088.7405908667 LBFGS step = 0.000507207 Function value and RMS = -10088.7405908667 0.0004316879 after 32 LBFGS steps Proposed step size: 0.0000757534 New energy: -10088.7405913947 LBFGS step = 0.000075753 Function value and RMS = -10088.7405913947 0.0003247168 after 33 LBFGS steps Proposed step size: 0.0005105559 New energy: -10088.7405922581 LBFGS step = 0.000510556 Function value and RMS = -10088.7405922581 0.0005317211 after 34 LBFGS steps Proposed step size: 0.0010063024 New energy: -10088.7405933691 LBFGS step = 0.001006302 Function value and RMS = -10088.7405933691 0.0005794901 after 35 LBFGS steps Proposed step size: 0.0039669164 New energy: -10088.7405912904 LBFGS step = 0.003966916 Function value and RMS = -10088.7405912904 0.0026815623 after 36 LBFGS steps Proposed step size: 0.0010208941 New energy: -10088.7405953063 LBFGS step = 0.001020894 Function value and RMS = -10088.7405953063 0.0005501696 after 37 LBFGS steps Proposed step size: 0.0002070851 New energy: -10088.7405957747 LBFGS step = 0.000207085 Function value and RMS = -10088.7405957747 0.0003451703 after 38 LBFGS steps Proposed step size: 0.0010547570 New energy: -10088.7405968551 LBFGS step = 0.001054757 Function value and RMS = -10088.7405968551 0.0004428604 after 39 LBFGS steps Proposed step size: 0.0009121785 New energy: -10088.7405976029 LBFGS step = 0.000912178 Function value and RMS = -10088.7405976029 0.0004798213 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0027668167 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004798 Beginning of optimization cycle 47. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.92369 -7.79777 -8.04962 -10088.740601561032 -10088.740601568483 -10088.740597602911 Predicted gradient component = 0.0000037253 Function value and RMS = -7.7977659781 0.0053173613 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3446043986 ,factor on device: 0.3446043986 ,G norm: 0.3446043986 Proposed step size: 0.0344604399 D,D2,D3,E+,E-,E = -7.58655 -7.50348 -7.66963 -10088.740601387806 -10088.740601404570 -10088.740597602911 Predicted gradient component = 0.0000083819 New energy: -7.5034810976 Function increased from -7.7977659781 to -7.5034810976 - reducing step size to 0.0011875219 D,D2,D3,E+,E-,E = -7.85571 -7.79519 -7.91622 -10088.740601504222 -10088.740601557307 -10088.740597602911 Predicted gradient component = 0.0000265427 New energy: -7.7951909874 Function increased from -7.7977659781 to -7.7951909874 - reducing step size to 0.0001187522 D,D2,D3,E+,E-,E = -7.86874 -7.79778 -7.93971 -10088.740601549856 -10088.740601524711 -10088.740597602911 Predicted gradient component = -0.0000125729 New energy: -7.7977770550 LBFGS step = 0.000118752 Function value and RMS = -7.7977770550 0.0030880392 after 1 LBFGS steps Eigenvalue % change = 0.000142051 Proposed step size: 0.000037743 D,D2,D3,E+,E-,E = -7.89482 -7.79778 -7.99186 -10088.740601581521 -10088.740601519123 -10088.740597602911 Predicted gradient component = -0.0000311993 New energy: -7.7977812894 LBFGS step = 0.000037743 Function value and RMS = -7.7977812894 0.0009001055 after 2 LBFGS steps Eigenvalue % change = 0.000054303 Proposed step size: 0.000016436 D,D2,D3,E+,E-,E = -7.93114 -7.79778 -8.06450 -10088.740601575002 -10088.740601561964 -10088.740597602911 Predicted gradient component = -0.0000065193 New energy: -7.7977820764 LBFGS step = 0.000016436 Function value and RMS = -7.7977820764 0.0007075976 after 3 LBFGS steps Eigenvalue % change = 0.000010092 Proposed step size: 0.000052563 D,D2,D3,E+,E-,E = -7.89948 -7.79778 -8.00117 -10088.740601561032 -10088.740601544268 -10088.740597602911 Predicted gradient component = -0.0000083819 New energy: -7.7977835573 LBFGS step = 0.000052563 Function value and RMS = -7.7977835573 0.0006770600 after 4 LBFGS steps Eigenvalue % change = 0.000018992 Proposed step size: 0.000053730 D,D2,D3,E+,E-,E = -7.87992 -7.79778 -7.96206 -10088.740601547062 -10088.740601538680 -10088.740597602911 Predicted gradient component = -0.0000041910 New energy: -7.7977839321 LBFGS step = 0.000053730 Function value and RMS = -7.7977839321 0.0014714058 after 5 LBFGS steps Eigenvalue % change = 0.000004806 Proposed step size: 0.000019666 D,D2,D3,E+,E-,E = -7.87247 -7.79778 -7.94715 -10088.740601544268 -10088.740601534024 -10088.740597602911 Predicted gradient component = -0.0000051223 New energy: -7.7977846844 LBFGS step = 0.000019666 Function value and RMS = -7.7977846844 0.0006068942 after 6 LBFGS steps Eigenvalue % change = 0.000009647 Proposed step size: 0.000025642 D,D2,D3,E+,E-,E = -7.90600 -7.79779 -8.01421 -10088.740601574071 -10088.740601537749 -10088.740597602911 Predicted gradient component = -0.0000181608 New energy: -7.7977851500 LBFGS step = 0.000025642 Function value and RMS = -7.7977851500 0.0004668098 after 7 LBFGS steps Eigenvalue % change = 0.000005972 Proposed step size: 0.000038525 D,D2,D3,E+,E-,E = -7.90786 -7.79779 -8.01793 -10088.740601581521 -10088.740601532161 -10088.740597602911 Predicted gradient component = -0.0000246800 New energy: -7.7977855861 LBFGS step = 0.000038525 Function value and RMS = -7.7977855861 0.0006070839 after 8 LBFGS steps Eigenvalue % change = 0.000005592 Proposed step size: 0.000067576 D,D2,D3,E+,E-,E = -7.88737 -7.79779 -7.97696 -10088.740601547062 -10088.740601546131 -10088.740597602911 Predicted gradient component = -0.0000004657 New energy: -7.7977863507 LBFGS step = 0.000067576 Function value and RMS = -7.7977863507 0.0006086123 after 9 LBFGS steps Eigenvalue % change = 0.000009806 Proposed step size: 0.000109310 D,D2,D3,E+,E-,E = -7.92462 -7.79779 -8.05146 -10088.740601577796 -10088.740601552650 -10088.740597602911 Predicted gradient component = -0.0000125729 New energy: -7.7977857599 LBFGS step = 0.000109310 Function value and RMS = -7.7977857599 0.0020094675 after 10 LBFGS steps Eigenvalue % change = 0.000007577 Proposed step size: 0.000028153 D,D2,D3,E+,E-,E = -7.87806 -7.79779 -7.95833 -10088.740601547994 -10088.740601535887 -10088.740597602911 Predicted gradient component = -0.0000060536 New energy: -7.7977869660 LBFGS step = 0.000028153 Function value and RMS = -7.7977869660 0.0003072051 after 11 LBFGS steps Eigenvalue % change = 0.000015467 Proposed step size: 0.000007804 D,D2,D3,E+,E-,E = -7.91438 -7.79779 -8.03097 -10088.740601554513 -10088.740601565689 -10088.740597602911 Predicted gradient component = 0.0000055879 New energy: -7.7977870485 LBFGS step = 0.000007804 Function value and RMS = -7.7977870485 0.0002139829 after 12 LBFGS steps Eigenvalue % change = 0.000001058 Diagonal inverse Hessian elements = 0.0003551071 Reason for termination: Convergence achieved Smallest eigenvalue converged in 12 steps value is -7.797787 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000002 -7.797787 0.000000 0.500000 0.000158 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7405976104 0.0004798213 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0039893409 New energy: -10088.7405959442 LBFGS step = 0.003989341 Function value and RMS = -10088.7405959442 0.0024703112 after 1 LBFGS steps Proposed step size: 0.0012506140 New energy: -10088.7405996388 LBFGS step = 0.001250614 Function value and RMS = -10088.7405996388 0.0004299399 after 2 LBFGS steps Proposed step size: 0.0000778087 New energy: -10088.7406000160 LBFGS step = 0.000077809 Function value and RMS = -10088.7406000160 0.0003427172 after 3 LBFGS steps Proposed step size: 0.0007489647 New energy: -10088.7406011336 LBFGS step = 0.000748965 Function value and RMS = -10088.7406011336 0.0004344974 after 4 LBFGS steps Proposed step size: 0.0011838336 New energy: -10088.7406023135 LBFGS step = 0.001183834 Function value and RMS = -10088.7406023135 0.0007421571 after 5 LBFGS steps Proposed step size: 0.0026558107 New energy: -10088.7406036463 LBFGS step = 0.002655811 Function value and RMS = -10088.7406036463 0.0006435799 after 6 LBFGS steps Proposed step size: 0.0007282137 New energy: -10088.7406045599 LBFGS step = 0.000728214 Function value and RMS = -10088.7406045599 0.0004186817 after 7 LBFGS steps Proposed step size: 0.0009635901 New energy: -10088.7406057222 LBFGS step = 0.000963590 Function value and RMS = -10088.7406057222 0.0005396447 after 8 LBFGS steps Proposed step size: 0.0011423830 New energy: -10088.7406064551 LBFGS step = 0.001142383 Function value and RMS = -10088.7406064551 0.0007984758 after 9 LBFGS steps Proposed step size: 0.0006421966 New energy: -10088.7406073166 LBFGS step = 0.000642197 Function value and RMS = -10088.7406073166 0.0005296451 after 10 LBFGS steps Proposed step size: 0.0011029506 New energy: -10088.7406086484 LBFGS step = 0.001102951 Function value and RMS = -10088.7406086484 0.0004881056 after 11 LBFGS steps Proposed step size: 0.0009610688 New energy: -10088.7406093990 LBFGS step = 0.000961069 Function value and RMS = -10088.7406093990 0.0007480526 after 12 LBFGS steps Proposed step size: 0.0005389006 New energy: -10088.7406101143 LBFGS step = 0.000538901 Function value and RMS = -10088.7406101143 0.0005539973 after 13 LBFGS steps Proposed step size: 0.0014725390 New energy: -10088.7406114200 LBFGS step = 0.001472539 Function value and RMS = -10088.7406114200 0.0004855958 after 14 LBFGS steps Proposed step size: 0.0008539146 New energy: -10088.7406120794 LBFGS step = 0.000853915 Function value and RMS = -10088.7406120794 0.0007969152 after 15 LBFGS steps Proposed step size: 0.0003920023 New energy: -10088.7406127127 LBFGS step = 0.000392002 Function value and RMS = -10088.7406127127 0.0005356110 after 16 LBFGS steps Proposed step size: 0.0011132779 New energy: -10088.7406141348 LBFGS step = 0.001113278 Function value and RMS = -10088.7406141348 0.0004540021 after 17 LBFGS steps Proposed step size: 0.0007838908 New energy: -10088.7406148883 LBFGS step = 0.000783891 Function value and RMS = -10088.7406148883 0.0005202136 after 18 LBFGS steps Proposed step size: 0.0020720706 New energy: -10088.7406154331 LBFGS step = 0.002072071 Function value and RMS = -10088.7406154331 0.0013118680 after 19 LBFGS steps Proposed step size: 0.0001341147 New energy: -10088.7406168422 LBFGS step = 0.000134115 Function value and RMS = -10088.7406168422 0.0004397725 after 20 LBFGS steps Proposed step size: 0.0000906146 New energy: -10088.7406174103 LBFGS step = 0.000090615 Function value and RMS = -10088.7406174103 0.0003895307 after 21 LBFGS steps Proposed step size: 0.0006711559 New energy: -10088.7406183323 LBFGS step = 0.000671156 Function value and RMS = -10088.7406183323 0.0005110915 after 22 LBFGS steps Proposed step size: 0.0013013785 New energy: -10088.7406191975 LBFGS step = 0.001301378 Function value and RMS = -10088.7406191975 0.0009901232 after 23 LBFGS steps Proposed step size: 0.0011427728 New energy: -10088.7406203682 LBFGS step = 0.001142773 Function value and RMS = -10088.7406203682 0.0005281633 after 24 LBFGS steps Proposed step size: 0.0010279246 New energy: -10088.7406213712 LBFGS step = 0.001027925 Function value and RMS = -10088.7406213712 0.0004033831 after 25 LBFGS steps Proposed step size: 0.0010006634 New energy: -10088.7406221516 LBFGS step = 0.001000663 Function value and RMS = -10088.7406221516 0.0005939410 after 26 LBFGS steps Proposed step size: 0.0010762683 New energy: -10088.7406230150 LBFGS step = 0.001076268 Function value and RMS = -10088.7406230150 0.0006278170 after 27 LBFGS steps Proposed step size: 0.0006890598 New energy: -10088.7406240720 LBFGS step = 0.000689060 Function value and RMS = -10088.7406240720 0.0004863234 after 28 LBFGS steps Proposed step size: 0.0014539202 New energy: -10088.7406252585 LBFGS step = 0.001453920 Function value and RMS = -10088.7406252585 0.0008394324 after 29 LBFGS steps Proposed step size: 0.0007041218 New energy: -10088.7406262131 LBFGS step = 0.000704122 Function value and RMS = -10088.7406262131 0.0006230284 after 30 LBFGS steps Proposed step size: 0.0001665470 New energy: -10088.7406267188 LBFGS step = 0.000166547 Function value and RMS = -10088.7406267188 0.0004707175 after 31 LBFGS steps Proposed step size: 0.0012537503 New energy: -10088.7406280329 LBFGS step = 0.001253750 Function value and RMS = -10088.7406280329 0.0005592365 after 32 LBFGS steps Proposed step size: 0.0012262955 New energy: -10088.7406286672 LBFGS step = 0.001226296 Function value and RMS = -10088.7406286672 0.0008208767 after 33 LBFGS steps Proposed step size: 0.0004012852 New energy: -10088.7406293238 LBFGS step = 0.000401285 Function value and RMS = -10088.7406293238 0.0005491182 after 34 LBFGS steps Proposed step size: 0.0012017939 New energy: -10088.7406305531 LBFGS step = 0.001201794 Function value and RMS = -10088.7406305531 0.0004201607 after 35 LBFGS steps Proposed step size: 0.0006300509 New energy: -10088.7406311650 LBFGS step = 0.000630051 Function value and RMS = -10088.7406311650 0.0005110272 after 36 LBFGS steps Proposed step size: 0.0017419229 New energy: -10088.7406323459 LBFGS step = 0.001741923 Function value and RMS = -10088.7406323459 0.0007695502 after 37 LBFGS steps Proposed step size: 0.0005276787 New energy: -10088.7406333946 LBFGS step = 0.000527679 Function value and RMS = -10088.7406333946 0.0005794563 after 38 LBFGS steps Proposed step size: 0.0001041993 New energy: -10088.7406340195 LBFGS step = 0.000104199 Function value and RMS = -10088.7406340195 0.0004788935 after 39 LBFGS steps Proposed step size: 0.0005835928 New energy: -10088.7406349843 LBFGS step = 0.000583593 Function value and RMS = -10088.7406349843 0.0005266706 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0011915534 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005267 Beginning of optimization cycle 48. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72905 -7.79805 -7.66004 -10088.740638834424 -10088.740638863295 -10088.740634984337 Predicted gradient component = 0.0000144355 Function value and RMS = -7.7980518636 0.0030985187 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2008069602 ,factor on device: 0.2008069602 ,G norm: 0.2008069602 Proposed step size: 0.0200806960 D,D2,D3,E+,E-,E = -7.73650 -7.76421 -7.70879 -10088.740638868883 -10088.740638836287 -10088.740634984337 Predicted gradient component = -0.0000162981 New energy: -7.7642070233 Function increased from -7.7980518636 to -7.7642070233 - reducing step size to 0.0004032344 D,D2,D3,E+,E-,E = -7.76816 -7.79779 -7.73854 -10088.740638885647 -10088.740638851188 -10088.740634984337 Predicted gradient component = -0.0000172295 New energy: -7.7977862336 LBFGS step = 0.000403234 Function value and RMS = -7.7977862336 0.0245144415 after 1 LBFGS steps Eigenvalue % change = 0.003406479 Proposed step size: 0.000353070 D,D2,D3,E+,E-,E = -7.72905 -7.79806 -7.66003 -10088.740638838150 -10088.740638859570 -10088.740634984337 Predicted gradient component = 0.0000107102 New energy: -7.7980571284 LBFGS step = 0.000353070 Function value and RMS = -7.7980571284 0.0006110767 after 2 LBFGS steps Eigenvalue % change = 0.003473876 Proposed step size: 0.000008837 D,D2,D3,E+,E-,E = -7.73184 -7.79806 -7.66562 -10088.740638841875 -10088.740638858639 -10088.740634984337 Predicted gradient component = 0.0000083819 New energy: -7.7980574284 LBFGS step = 0.000008837 Function value and RMS = -7.7980574284 0.0004788787 after 3 LBFGS steps Eigenvalue % change = 0.000003846 Proposed step size: 0.000046411 D,D2,D3,E+,E-,E = -7.72625 -7.79806 -7.65445 -10088.740638864227 -10088.740638830699 -10088.740634984337 Predicted gradient component = -0.0000167638 New energy: -7.7980578227 LBFGS step = 0.000046411 Function value and RMS = -7.7980578227 0.0009330690 after 4 LBFGS steps Eigenvalue % change = 0.000005056 Proposed step size: 0.000015891 D,D2,D3,E+,E-,E = -7.73929 -7.79806 -7.68052 -10088.740638854913 -10088.740638853051 -10088.740634984337 Predicted gradient component = -0.0000009313 New energy: -7.7980579803 LBFGS step = 0.000015891 Function value and RMS = -7.7980579803 0.0005859124 after 5 LBFGS steps Eigenvalue % change = 0.000002021 Proposed step size: 0.000009830 D,D2,D3,E+,E-,E = -7.75978 -7.79806 -7.72150 -10088.740638878196 -10088.740638850257 -10088.740634984337 Predicted gradient component = -0.0000139698 New energy: -7.7980581191 LBFGS step = 0.000009830 Function value and RMS = -7.7980581191 0.0001667351 after 6 LBFGS steps Eigenvalue % change = 0.000001780 Diagonal inverse Hessian elements = 0.0001894089 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.798058 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798058 0.000000 0.500000 0.000023 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7406349722 0.0005266706 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0011508137 New energy: -10088.7406357406 LBFGS step = 0.001150814 Function value and RMS = -10088.7406357406 0.0008732978 after 1 LBFGS steps Proposed step size: 0.0006141687 New energy: -10088.7406364428 LBFGS step = 0.000614169 Function value and RMS = -10088.7406364428 0.0005203265 after 2 LBFGS steps Proposed step size: 0.0011582646 New energy: -10088.7406375250 LBFGS step = 0.001158265 Function value and RMS = -10088.7406375250 0.0004386088 after 3 LBFGS steps Proposed step size: 0.0007021041 New energy: -10088.7406381732 LBFGS step = 0.000702104 Function value and RMS = -10088.7406381732 0.0005060574 after 4 LBFGS steps Proposed step size: 0.0020190996 New energy: -10088.7406389127 LBFGS step = 0.002019100 Function value and RMS = -10088.7406389127 0.0012380941 after 5 LBFGS steps Proposed step size: 0.0002944104 New energy: -10088.7406403450 LBFGS step = 0.000294410 Function value and RMS = -10088.7406403450 0.0004788300 after 6 LBFGS steps Proposed step size: 0.0000459632 New energy: -10088.7406409299 LBFGS step = 0.000045963 Function value and RMS = -10088.7406409299 0.0004269010 after 7 LBFGS steps Proposed step size: 0.0005941683 New energy: -10088.7406418417 LBFGS step = 0.000594168 Function value and RMS = -10088.7406418417 0.0005257738 after 8 LBFGS steps Proposed step size: 0.0014830199 New energy: -10088.7406426640 LBFGS step = 0.001483020 Function value and RMS = -10088.7406426640 0.0011746194 after 9 LBFGS steps Proposed step size: 0.0007110559 New energy: -10088.7406437434 LBFGS step = 0.000711056 Function value and RMS = -10088.7406437434 0.0005396966 after 10 LBFGS steps Proposed step size: 0.0009409202 New energy: -10088.7406445500 LBFGS step = 0.000940920 Function value and RMS = -10088.7406445500 0.0003981683 after 11 LBFGS steps Proposed step size: 0.0008693185 New energy: -10088.7406452000 LBFGS step = 0.000869319 Function value and RMS = -10088.7406452000 0.0004830879 after 12 LBFGS steps Proposed step size: 0.0011751215 New energy: -10088.7406464061 LBFGS step = 0.001175121 Function value and RMS = -10088.7406464061 0.0006451832 after 13 LBFGS steps Proposed step size: 0.0022142117 New energy: -10088.7406468578 LBFGS step = 0.002214212 Function value and RMS = -10088.7406468578 0.0011630195 after 14 LBFGS steps Proposed step size: 0.0005204484 New energy: -10088.7406481951 LBFGS step = 0.000520448 Function value and RMS = -10088.7406481951 0.0003934847 after 15 LBFGS steps Proposed step size: 0.0001644928 New energy: -10088.7406487726 LBFGS step = 0.000164493 Function value and RMS = -10088.7406487726 0.0004006485 after 16 LBFGS steps Proposed step size: 0.0004446684 New energy: -10088.7406495381 LBFGS step = 0.000444668 Function value and RMS = -10088.7406495381 0.0005074358 after 17 LBFGS steps Proposed step size: 0.0014110999 New energy: -10088.7406503027 LBFGS step = 0.001411100 Function value and RMS = -10088.7406503027 0.0010823618 after 18 LBFGS steps Proposed step size: 0.0011653675 New energy: -10088.7406513980 LBFGS step = 0.001165367 Function value and RMS = -10088.7406513980 0.0004708194 after 19 LBFGS steps Proposed step size: 0.0008858912 New energy: -10088.7406522054 LBFGS step = 0.000885891 Function value and RMS = -10088.7406522054 0.0003721067 after 20 LBFGS steps Proposed step size: 0.0010938080 New energy: -10088.7406529719 LBFGS step = 0.001093808 Function value and RMS = -10088.7406529719 0.0004982483 after 21 LBFGS steps Proposed step size: 0.0012430061 New energy: -10088.7406536285 LBFGS step = 0.001243006 Function value and RMS = -10088.7406536285 0.0008562840 after 22 LBFGS steps Proposed step size: 0.0006553289 New energy: -10088.7406546827 LBFGS step = 0.000655329 Function value and RMS = -10088.7406546827 0.0005070734 after 23 LBFGS steps Proposed step size: 0.0002678159 New energy: -10088.7406555582 LBFGS step = 0.000267816 Function value and RMS = -10088.7406555582 0.0003932464 after 24 LBFGS steps Proposed step size: 0.0003668253 New energy: -10088.7406562623 LBFGS step = 0.000366825 Function value and RMS = -10088.7406562623 0.0005891921 after 25 LBFGS steps Proposed step size: 0.0007491208 New energy: -10088.7406570474 LBFGS step = 0.000749121 Function value and RMS = -10088.7406570474 0.0006190252 after 26 LBFGS steps Proposed step size: 0.0010441711 New energy: -10088.7406580271 LBFGS step = 0.001044171 Function value and RMS = -10088.7406580271 0.0004755022 after 27 LBFGS steps Proposed step size: 0.0021033631 New energy: -10088.7406589780 LBFGS step = 0.002103363 Function value and RMS = -10088.7406589780 0.0008247039 after 28 LBFGS steps Proposed step size: 0.0009405200 New energy: -10088.7406597687 LBFGS step = 0.000940520 Function value and RMS = -10088.7406597687 0.0005228368 after 29 LBFGS steps Proposed step size: 0.0000534348 New energy: -10088.7406601626 LBFGS step = 0.000053435 Function value and RMS = -10088.7406601626 0.0004449425 after 30 LBFGS steps Proposed step size: 0.0007645493 New energy: -10088.7406614255 LBFGS step = 0.000764549 Function value and RMS = -10088.7406614255 0.0007045687 after 31 LBFGS steps Proposed step size: 0.0012287275 New energy: -10088.7406620588 LBFGS step = 0.001228727 Function value and RMS = -10088.7406620588 0.0008317543 after 32 LBFGS steps Proposed step size: 0.0001068406 New energy: -10088.7406626083 LBFGS step = 0.000106841 Function value and RMS = -10088.7406626083 0.0004539230 after 33 LBFGS steps Proposed step size: 0.0007071351 New energy: -10088.7406633496 LBFGS step = 0.000707135 Function value and RMS = -10088.7406633496 0.0003480521 after 34 LBFGS steps Proposed step size: 0.0009749998 New energy: -10088.7406640733 LBFGS step = 0.000975000 Function value and RMS = -10088.7406640733 0.0004628509 after 35 LBFGS steps Proposed step size: 0.0017000475 New energy: -10088.7406651285 LBFGS step = 0.001700047 Function value and RMS = -10088.7406651285 0.0007951088 after 36 LBFGS steps Proposed step size: 0.0023005879 New energy: -10088.7406662358 LBFGS step = 0.002300588 Function value and RMS = -10088.7406662358 0.0006644148 after 37 LBFGS steps Proposed step size: 0.0000452415 New energy: -10088.7406670535 LBFGS step = 0.000045241 Function value and RMS = -10088.7406670535 0.0003990677 after 38 LBFGS steps Proposed step size: 0.0001918290 New energy: -10088.7406681208 LBFGS step = 0.000191829 Function value and RMS = -10088.7406681208 0.0005231143 after 39 LBFGS steps Proposed step size: 0.0007922178 New energy: -10088.7406689934 LBFGS step = 0.000792218 Function value and RMS = -10088.7406689934 0.0007120493 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006424443 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007120 Beginning of optimization cycle 49. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79796 -7.79749 -7.79844 -10088.740672867745 -10088.740672917105 -10088.740668993443 Predicted gradient component = 0.0000246800 Function value and RMS = -7.7974915014 0.0013202805 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0855639546 ,factor on device: 0.0855639546 ,G norm: 0.0855639546 Proposed step size: 0.0085563955 D,D2,D3,E+,E-,E = -7.78399 -7.79655 -7.77144 -10088.740672863089 -10088.740672907792 -10088.740668993443 Predicted gradient component = 0.0000223517 New energy: -7.7965485966 Function increased from -7.7974915014 to -7.7965485966 - reducing step size to 0.0000732119 D,D2,D3,E+,E-,E = -7.81752 -7.79749 -7.83756 -10088.740672889166 -10088.740672915243 -10088.740668993443 Predicted gradient component = 0.0000130385 New energy: -7.7974876901 LBFGS step = 0.000073212 Function value and RMS = -7.7974876901 0.0033311713 after 1 LBFGS steps Eigenvalue % change = 0.000048878 Proposed step size: 0.000048140 D,D2,D3,E+,E-,E = -7.76071 -7.79749 -7.72393 -10088.740672837012 -10088.740672910586 -10088.740668993443 Predicted gradient component = 0.0000367872 New energy: -7.7974926798 LBFGS step = 0.000048140 Function value and RMS = -7.7974926798 0.0003701580 after 2 LBFGS steps Eigenvalue % change = 0.000063991 Proposed step size: 0.000005746 D,D2,D3,E+,E-,E = -7.78306 -7.79749 -7.76863 -10088.740672863089 -10088.740672906861 -10088.740668993443 Predicted gradient component = 0.0000218861 New energy: -7.7974928084 LBFGS step = 0.000005746 Function value and RMS = -7.7974928084 0.0003037755 after 3 LBFGS steps Eigenvalue % change = 0.000001649 Proposed step size: 0.000040823 D,D2,D3,E+,E-,E = -7.81473 -7.79749 -7.83196 -10088.740672882646 -10088.740672918968 -10088.740668993443 Predicted gradient component = 0.0000181608 New energy: -7.7974931761 LBFGS step = 0.000040823 Function value and RMS = -7.7974931761 0.0004440362 after 4 LBFGS steps Eigenvalue % change = 0.000004716 Proposed step size: 0.000030770 D,D2,D3,E+,E-,E = -7.76444 -7.79749 -7.73138 -10088.740672857501 -10088.740672893822 -10088.740668993443 Predicted gradient component = 0.0000181608 New energy: -7.7974929962 LBFGS step = 0.000030770 Function value and RMS = -7.7974929962 0.0010515713 after 5 LBFGS steps Eigenvalue % change = 0.000002306 Proposed step size: 0.000015569 D,D2,D3,E+,E-,E = -7.80914 -7.79749 -7.82079 -10088.740672880784 -10088.740672915243 -10088.740668993443 Predicted gradient component = 0.0000172295 New energy: -7.7974933415 LBFGS step = 0.000015569 Function value and RMS = -7.7974933415 0.0002417471 after 6 LBFGS steps Eigenvalue % change = 0.000004427 Diagonal inverse Hessian elements = 0.0001583364 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797493 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797493 -0.000000 0.500000 0.000036 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7406689851 0.0007120493 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0016759395 New energy: -10088.7406703522 LBFGS step = 0.001675940 Function value and RMS = -10088.7406703522 0.0005503008 after 1 LBFGS steps Proposed step size: 0.0018653318 New energy: -10088.7406714084 LBFGS step = 0.001865332 Function value and RMS = -10088.7406714084 0.0007502873 after 2 LBFGS steps Proposed step size: 0.0015489806 New energy: -10088.7406725278 LBFGS step = 0.001548981 Function value and RMS = -10088.7406725278 0.0004814296 after 3 LBFGS steps Proposed step size: 0.0004719352 New energy: -10088.7406731648 LBFGS step = 0.000471935 Function value and RMS = -10088.7406731648 0.0004504149 after 4 LBFGS steps Proposed step size: 0.0007982096 New energy: -10088.7406740822 LBFGS step = 0.000798210 Function value and RMS = -10088.7406740822 0.0007980974 after 5 LBFGS steps Proposed step size: 0.0009152490 New energy: -10088.7406749204 LBFGS step = 0.000915249 Function value and RMS = -10088.7406749204 0.0004951334 after 6 LBFGS steps Proposed step size: 0.0003781302 New energy: -10088.7406755649 LBFGS step = 0.000378130 Function value and RMS = -10088.7406755649 0.0004347109 after 7 LBFGS steps Proposed step size: 0.0013898278 New energy: -10088.7406766247 LBFGS step = 0.001389828 Function value and RMS = -10088.7406766247 0.0006559920 after 8 LBFGS steps Proposed step size: 0.0018060213 New energy: -10088.7406770987 LBFGS step = 0.001806021 Function value and RMS = -10088.7406770987 0.0009567330 after 9 LBFGS steps Proposed step size: 0.0000673620 New energy: -10088.7406778447 LBFGS step = 0.000067362 Function value and RMS = -10088.7406778447 0.0004603353 after 10 LBFGS steps Proposed step size: 0.0004309593 New energy: -10088.7406786224 LBFGS step = 0.000430959 Function value and RMS = -10088.7406786224 0.0003657153 after 11 LBFGS steps Proposed step size: 0.0007176169 New energy: -10088.7406791998 LBFGS step = 0.000717617 Function value and RMS = -10088.7406791998 0.0004706363 after 12 LBFGS steps Proposed step size: 0.0014270492 New energy: -10088.7406804636 LBFGS step = 0.001427049 Function value and RMS = -10088.7406804636 0.0006080081 after 13 LBFGS steps Proposed step size: 0.0034033901 New energy: -10088.7406798201 LBFGS step = 0.003403390 Function value and RMS = -10088.7406798201 0.0018111604 after 14 LBFGS steps Proposed step size: 0.0009691572 New energy: -10088.7406821745 LBFGS step = 0.000969157 Function value and RMS = -10088.7406821745 0.0004136172 after 15 LBFGS steps Proposed step size: 0.0000635815 New energy: -10088.7406825926 LBFGS step = 0.000063581 Function value and RMS = -10088.7406825926 0.0003548971 after 16 LBFGS steps Proposed step size: 0.0005929320 New energy: -10088.7406834969 LBFGS step = 0.000592932 Function value and RMS = -10088.7406834969 0.0004980544 after 17 LBFGS steps Proposed step size: 0.0011328859 New energy: -10088.7406846015 LBFGS step = 0.001132886 Function value and RMS = -10088.7406846015 0.0007543397 after 18 LBFGS steps Proposed step size: 0.0021638894 New energy: -10088.7406856995 LBFGS step = 0.002163889 Function value and RMS = -10088.7406856995 0.0006065736 after 19 LBFGS steps Proposed step size: 0.0007232595 New energy: -10088.7406865908 LBFGS step = 0.000723259 Function value and RMS = -10088.7406865908 0.0004069028 after 20 LBFGS steps Proposed step size: 0.0010406815 New energy: -10088.7406876208 LBFGS step = 0.001040681 Function value and RMS = -10088.7406876208 0.0005731868 after 21 LBFGS steps Proposed step size: 0.0008052007 New energy: -10088.7406883072 LBFGS step = 0.000805201 Function value and RMS = -10088.7406883072 0.0007124011 after 22 LBFGS steps Proposed step size: 0.0007008687 New energy: -10088.7406891780 LBFGS step = 0.000700869 Function value and RMS = -10088.7406891780 0.0005390642 after 23 LBFGS steps Proposed step size: 0.0014051586 New energy: -10088.7406903543 LBFGS step = 0.001405159 Function value and RMS = -10088.7406903543 0.0008352354 after 24 LBFGS steps Proposed step size: 0.0006799477 New energy: -10088.7406911710 LBFGS step = 0.000679948 Function value and RMS = -10088.7406911710 0.0005899386 after 25 LBFGS steps Proposed step size: 0.0002034078 New energy: -10088.7406918416 LBFGS step = 0.000203408 Function value and RMS = -10088.7406918416 0.0005030177 after 26 LBFGS steps Proposed step size: 0.0014182384 New energy: -10088.7406931762 LBFGS step = 0.001418238 Function value and RMS = -10088.7406931762 0.0008991608 after 27 LBFGS steps Proposed step size: 0.0013408357 New energy: -10088.7406938728 LBFGS step = 0.001340836 Function value and RMS = -10088.7406938728 0.0008351261 after 28 LBFGS steps Proposed step size: 0.0000885734 New energy: -10088.7406945080 LBFGS step = 0.000088573 Function value and RMS = -10088.7406945080 0.0004403330 after 29 LBFGS steps Proposed step size: 0.0003333137 New energy: -10088.7406952726 LBFGS step = 0.000333314 Function value and RMS = -10088.7406952726 0.0003351676 after 30 LBFGS steps Proposed step size: 0.0006561105 New energy: -10088.7406959264 LBFGS step = 0.000656111 Function value and RMS = -10088.7406959264 0.0004530308 after 31 LBFGS steps Proposed step size: 0.0010118106 New energy: -10088.7406969694 LBFGS step = 0.001011811 Function value and RMS = -10088.7406969694 0.0006586472 after 32 LBFGS steps Proposed step size: 0.0019780518 New energy: -10088.7406978682 LBFGS step = 0.001978052 Function value and RMS = -10088.7406978682 0.0007313522 after 33 LBFGS steps Proposed step size: 0.0000423758 New energy: -10088.7406987250 LBFGS step = 0.000042376 Function value and RMS = -10088.7406987250 0.0003632918 after 34 LBFGS steps Proposed step size: 0.0001228332 New energy: -10088.7406992950 LBFGS step = 0.000122833 Function value and RMS = -10088.7406992950 0.0004411585 after 35 LBFGS steps Proposed step size: 0.0005422825 New energy: -10088.7406999748 LBFGS step = 0.000542282 Function value and RMS = -10088.7406999748 0.0005250441 after 36 LBFGS steps Proposed step size: 0.0015599197 New energy: -10088.7407006053 LBFGS step = 0.001559920 Function value and RMS = -10088.7407006053 0.0011043178 after 37 LBFGS steps Proposed step size: 0.0005419174 New energy: -10088.7407017406 LBFGS step = 0.000541917 Function value and RMS = -10088.7407017406 0.0004074978 after 38 LBFGS steps Proposed step size: 0.0004352045 New energy: -10088.7407022249 LBFGS step = 0.000435204 Function value and RMS = -10088.7407022249 0.0003917037 after 39 LBFGS steps Proposed step size: 0.0008296046 New energy: -10088.7407030333 LBFGS step = 0.000829605 Function value and RMS = -10088.7407030333 0.0004922886 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0017772433 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004923 Beginning of optimization cycle 50. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.67037 -7.79503 -7.54572 -10088.740706830285 -10088.740706906654 -10088.740703033283 Predicted gradient component = 0.0000381842 Function value and RMS = -7.7950265965 0.0068627793 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.4447589341 ,factor on device: 0.4447589341 ,G norm: 0.4447589341 Proposed step size: 0.0444758934 D,D2,D3,E+,E-,E = -6.78841 -6.90129 -6.67553 -10088.740706436336 -10088.740706418641 -10088.740703033283 Predicted gradient component = -0.0000088476 New energy: -6.9012928563 Function increased from -7.7950265965 to -6.9012928563 - reducing step size to 0.0019781051 D,D2,D3,E+,E-,E = -7.70949 -7.78688 -7.63210 -10088.740706856363 -10088.740706919692 -10088.740703033283 Predicted gradient component = 0.0000316650 New energy: -7.7868776106 Function increased from -7.7950265965 to -7.7868776106 - reducing step size to 0.0001978105 D,D2,D3,E+,E-,E = -7.69924 -7.79502 -7.60346 -10088.740706850775 -10088.740706915036 -10088.740703033283 Predicted gradient component = 0.0000321306 New energy: -7.7950242745 LBFGS step = 0.000197811 Function value and RMS = -7.7950242745 0.0073451107 after 1 LBFGS steps Eigenvalue % change = 0.000029788 Proposed step size: 0.000100986 D,D2,D3,E+,E-,E = -7.68993 -7.79505 -7.58481 -10088.740706853569 -10088.740706902929 -10088.740703033283 Predicted gradient component = 0.0000246800 New energy: -7.7950483094 LBFGS step = 0.000100986 Function value and RMS = -7.7950483094 0.0003281543 after 2 LBFGS steps Eigenvalue % change = 0.000308335 Proposed step size: 0.000004556 D,D2,D3,E+,E-,E = -7.66851 -7.79505 -7.54197 -10088.740706856363 -10088.740706878714 -10088.740703033283 Predicted gradient component = 0.0000111759 New energy: -7.7950483563 LBFGS step = 0.000004556 Function value and RMS = -7.7950483563 0.0002738147 after 3 LBFGS steps Eigenvalue % change = 0.000000601 Diagonal inverse Hessian elements = 0.0003919041 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.795048 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000002 -7.795048 -0.000000 0.500000 0.000157 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7407030072 0.0004922886 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0017603280 New energy: -10088.7407035306 LBFGS step = 0.001760328 Function value and RMS = -10088.7407035306 0.0011606260 after 1 LBFGS steps Proposed step size: 0.0005586858 New energy: -10088.7407047302 LBFGS step = 0.000558686 Function value and RMS = -10088.7407047302 0.0005119646 after 2 LBFGS steps Proposed step size: 0.0004705294 New energy: -10088.7407053588 LBFGS step = 0.000470529 Function value and RMS = -10088.7407053588 0.0003737691 after 3 LBFGS steps Proposed step size: 0.0006696161 New energy: -10088.7407060647 LBFGS step = 0.000669616 Function value and RMS = -10088.7407060647 0.0004694824 after 4 LBFGS steps Proposed step size: 0.0012960067 New energy: -10088.7407070063 LBFGS step = 0.001296007 Function value and RMS = -10088.7407070063 0.0007139924 after 5 LBFGS steps Proposed step size: 0.0019362300 New energy: -10088.7407079367 LBFGS step = 0.001936230 Function value and RMS = -10088.7407079367 0.0006113552 after 6 LBFGS steps Proposed step size: 0.0002990076 New energy: -10088.7407086724 LBFGS step = 0.000299008 Function value and RMS = -10088.7407086724 0.0003715876 after 7 LBFGS steps Proposed step size: 0.0006124730 New energy: -10088.7407095935 LBFGS step = 0.000612473 Function value and RMS = -10088.7407095935 0.0004757142 after 8 LBFGS steps Proposed step size: 0.0007855324 New energy: -10088.7407101616 LBFGS step = 0.000785532 Function value and RMS = -10088.7407101616 0.0006679251 after 9 LBFGS steps Proposed step size: 0.0013492751 New energy: -10088.7407113295 LBFGS step = 0.001349275 Function value and RMS = -10088.7407113295 0.0005321974 after 10 LBFGS steps Proposed step size: 0.0015475490 New energy: -10088.7407122813 LBFGS step = 0.001547549 Function value and RMS = -10088.7407122813 0.0007449285 after 11 LBFGS steps Proposed step size: 0.0014342333 New energy: -10088.7407132946 LBFGS step = 0.001434233 Function value and RMS = -10088.7407132946 0.0004712106 after 12 LBFGS steps Proposed step size: 0.0003376744 New energy: -10088.7407139763 LBFGS step = 0.000337674 Function value and RMS = -10088.7407139763 0.0004442969 after 13 LBFGS steps Proposed step size: 0.0009619702 New energy: -10088.7407148881 LBFGS step = 0.000961970 Function value and RMS = -10088.7407148881 0.0007007415 after 14 LBFGS steps Proposed step size: 0.0011741164 New energy: -10088.7407156061 LBFGS step = 0.001174116 Function value and RMS = -10088.7407156061 0.0006598825 after 15 LBFGS steps Proposed step size: 0.0002725327 New energy: -10088.7407161761 LBFGS step = 0.000272533 Function value and RMS = -10088.7407161761 0.0004242818 after 16 LBFGS steps Proposed step size: 0.0010609335 New energy: -10088.7407171074 LBFGS step = 0.001060933 Function value and RMS = -10088.7407171074 0.0003893413 after 17 LBFGS steps Proposed step size: 0.0009918958 New energy: -10088.7407176457 LBFGS step = 0.000991896 Function value and RMS = -10088.7407176457 0.0005675891 after 18 LBFGS steps Proposed step size: 0.0013182370 New energy: -10088.7407185249 LBFGS step = 0.001318237 Function value and RMS = -10088.7407185249 0.0004429995 after 19 LBFGS steps Proposed step size: 0.0011511432 New energy: -10088.7407192132 LBFGS step = 0.001151143 Function value and RMS = -10088.7407192132 0.0005809649 after 20 LBFGS steps Proposed step size: 0.0010508270 New energy: -10088.7407199061 LBFGS step = 0.001050827 Function value and RMS = -10088.7407199061 0.0004868396 after 21 LBFGS steps Proposed step size: 0.0001854017 New energy: -10088.7407205720 LBFGS step = 0.000185402 Function value and RMS = -10088.7407205720 0.0004204415 after 22 LBFGS steps Proposed step size: 0.0004351380 New energy: -10088.7407214316 LBFGS step = 0.000435138 Function value and RMS = -10088.7407214316 0.0005111121 after 23 LBFGS steps Proposed step size: 0.0007269024 New energy: -10088.7407221273 LBFGS step = 0.000726902 Function value and RMS = -10088.7407221273 0.0004990623 after 24 LBFGS steps Proposed step size: 0.0008958101 New energy: -10088.7407226944 LBFGS step = 0.000895810 Function value and RMS = -10088.7407226944 0.0004854597 after 25 LBFGS steps Proposed step size: 0.0021055067 New energy: -10088.7407236034 LBFGS step = 0.002105507 Function value and RMS = -10088.7407236034 0.0009282471 after 26 LBFGS steps Proposed step size: 0.0007754280 New energy: -10088.7407245776 LBFGS step = 0.000775428 Function value and RMS = -10088.7407245776 0.0004760552 after 27 LBFGS steps Proposed step size: 0.0000781848 New energy: -10088.7407250749 LBFGS step = 0.000078185 Function value and RMS = -10088.7407250749 0.0004082944 after 28 LBFGS steps Proposed step size: 0.0004017951 New energy: -10088.7407259941 LBFGS step = 0.000401795 Function value and RMS = -10088.7407259941 0.0005424363 after 29 LBFGS steps Proposed step size: 0.0013900934 New energy: -10088.7407265166 LBFGS step = 0.001390093 Function value and RMS = -10088.7407265166 0.0010560329 after 30 LBFGS steps Proposed step size: 0.0003027180 New energy: -10088.7407273212 LBFGS step = 0.000302718 Function value and RMS = -10088.7407273212 0.0005210633 after 31 LBFGS steps Proposed step size: 0.0010070455 New energy: -10088.7407280887 LBFGS step = 0.001007045 Function value and RMS = -10088.7407280887 0.0003749989 after 32 LBFGS steps Proposed step size: 0.0009357199 New energy: -10088.7407286055 LBFGS step = 0.000935720 Function value and RMS = -10088.7407286055 0.0004661473 after 33 LBFGS steps Proposed step size: 0.0013512595 New energy: -10088.7407297669 LBFGS step = 0.001351259 Function value and RMS = -10088.7407297669 0.0005090550 after 34 LBFGS steps Proposed step size: 0.0018753370 New energy: -10088.7407273743 LBFGS step = 0.001875337 Function value and RMS = -10088.7407273743 0.0024596295 after 35 LBFGS steps Proposed step size: 0.0004469150 New energy: -10088.7407311248 LBFGS step = 0.000446915 Function value and RMS = -10088.7407311248 0.0004166341 after 36 LBFGS steps Proposed step size: 0.0000662848 New energy: -10088.7407314740 LBFGS step = 0.000066285 Function value and RMS = -10088.7407314740 0.0003352963 after 37 LBFGS steps Proposed step size: 0.0003703991 New energy: -10088.7407325599 LBFGS step = 0.000370399 Function value and RMS = -10088.7407325599 0.0004663517 after 38 LBFGS steps Proposed step size: 0.0011594363 New energy: -10088.7407332258 LBFGS step = 0.001159436 Function value and RMS = -10088.7407332258 0.0008668624 after 39 LBFGS steps Proposed step size: 0.0007611232 New energy: -10088.7407340184 LBFGS step = 0.000761123 Function value and RMS = -10088.7407340184 0.0004706733 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005440798 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004707 Beginning of optimization cycle 51. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85384 -7.79751 -7.91018 -10088.740737911314 -10088.740737979300 -10088.740734018385 Predicted gradient component = 0.0000339933 Function value and RMS = -7.7975113875 0.0037318277 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2418500781 ,factor on device: 0.2418500781 ,G norm: 0.2418500781 Proposed step size: 0.0241850078 D,D2,D3,E+,E-,E = -7.76257 -7.72126 -7.80389 -10088.740737874992 -10088.740737924352 -10088.740734018385 Predicted gradient component = 0.0000246800 New energy: -7.7212583940 Function increased from -7.7975113875 to -7.7212583940 - reducing step size to 0.0005849146 D,D2,D3,E+,E-,E = -7.83056 -7.79688 -7.86424 -10088.740737928078 -10088.740737939253 -10088.740734018385 Predicted gradient component = 0.0000055879 New energy: -7.7968761446 LBFGS step = 0.000584915 Function value and RMS = -7.7968761446 0.0377737915 after 1 LBFGS steps Eigenvalue % change = 0.008147402 Proposed step size: 0.000530486 D,D2,D3,E+,E-,E = -7.83801 -7.79752 -7.87850 -10088.740737916902 -10088.740737957880 -10088.740734018385 Predicted gradient component = 0.0000204891 New energy: -7.7975180779 LBFGS step = 0.000530486 Function value and RMS = -7.7975180779 0.0004283705 after 2 LBFGS steps Eigenvalue % change = 0.008232533 Proposed step size: 0.000006016 D,D2,D3,E+,E-,E = -7.81752 -7.79752 -7.83753 -10088.740737924352 -10088.740737929940 -10088.740734018385 Predicted gradient component = 0.0000027940 New energy: -7.7975182371 LBFGS step = 0.000006016 Function value and RMS = -7.7975182371 0.0003758862 after 3 LBFGS steps Eigenvalue % change = 0.000002042 Proposed step size: 0.000066428 D,D2,D3,E+,E-,E = -7.84453 -7.79752 -7.89154 -10088.740737900138 -10088.740737981163 -10088.740734018385 Predicted gradient component = 0.0000405125 New energy: -7.7975188210 LBFGS step = 0.000066428 Function value and RMS = -7.7975188210 0.0005816309 after 4 LBFGS steps Eigenvalue % change = 0.000007489 Proposed step size: 0.000033127 D,D2,D3,E+,E-,E = -7.84360 -7.79752 -7.88968 -10088.740737911314 -10088.740737969056 -10088.740734018385 Predicted gradient component = 0.0000288710 New energy: -7.7975182894 LBFGS step = 0.000033127 Function value and RMS = -7.7975182894 0.0014756462 after 5 LBFGS steps Eigenvalue % change = 0.000006818 Proposed step size: 0.000027447 D,D2,D3,E+,E-,E = -7.84453 -7.79752 -7.89154 -10088.740737909451 -10088.740737971850 -10088.740734018385 Predicted gradient component = 0.0000311993 New energy: -7.7975190346 LBFGS step = 0.000027447 Function value and RMS = -7.7975190346 0.0001611534 after 6 LBFGS steps Eigenvalue % change = 0.000009556 Diagonal inverse Hessian elements = 0.0001730159 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797519 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797519 0.000000 0.500000 0.000143 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7407340128 0.0004706733 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0008907812 New energy: -10088.7407347308 LBFGS step = 0.000890781 Function value and RMS = -10088.7407347308 0.0003532332 after 1 LBFGS steps Proposed step size: 0.0009236878 New energy: -10088.7407353166 LBFGS step = 0.000923688 Function value and RMS = -10088.7407353166 0.0004690311 after 2 LBFGS steps Proposed step size: 0.0011466823 New energy: -10088.7407361008 LBFGS step = 0.001146682 Function value and RMS = -10088.7407361008 0.0007631406 after 3 LBFGS steps Proposed step size: 0.0007679070 New energy: -10088.7407369195 LBFGS step = 0.000767907 Function value and RMS = -10088.7407369195 0.0004781739 after 4 LBFGS steps Proposed step size: 0.0005562441 New energy: -10088.7407377679 LBFGS step = 0.000556244 Function value and RMS = -10088.7407377679 0.0004170325 after 5 LBFGS steps Proposed step size: 0.0006168712 New energy: -10088.7407383816 LBFGS step = 0.000616871 Function value and RMS = -10088.7407383816 0.0005749556 after 6 LBFGS steps Proposed step size: 0.0011557240 New energy: -10088.7407392794 LBFGS step = 0.001155724 Function value and RMS = -10088.7407392794 0.0005959251 after 7 LBFGS steps Proposed step size: 0.0012558899 New energy: -10088.7407401726 LBFGS step = 0.001255890 Function value and RMS = -10088.7407401726 0.0004860580 after 8 LBFGS steps Proposed step size: 0.0021138388 New energy: -10088.7407410275 LBFGS step = 0.002113839 Function value and RMS = -10088.7407410275 0.0007155669 after 9 LBFGS steps Proposed step size: 0.0006925030 New energy: -10088.7407417623 LBFGS step = 0.000692503 Function value and RMS = -10088.7407417623 0.0004970178 after 10 LBFGS steps Proposed step size: 0.0004330052 New energy: -10088.7407424254 LBFGS step = 0.000433005 Function value and RMS = -10088.7407424254 0.0004764618 after 11 LBFGS steps Proposed step size: 0.0011009850 New energy: -10088.7407433586 LBFGS step = 0.001100985 Function value and RMS = -10088.7407433586 0.0005991422 after 12 LBFGS steps Proposed step size: 0.0015885776 New energy: -10088.7407439463 LBFGS step = 0.001588578 Function value and RMS = -10088.7407439463 0.0008874538 after 13 LBFGS steps Proposed step size: 0.0001482140 New energy: -10088.7407447621 LBFGS step = 0.000148214 Function value and RMS = -10088.7407447621 0.0004474100 after 14 LBFGS steps Proposed step size: 0.0004962096 New energy: -10088.7407454243 LBFGS step = 0.000496210 Function value and RMS = -10088.7407454243 0.0004204318 after 15 LBFGS steps Proposed step size: 0.0007856027 New energy: -10088.7407461740 LBFGS step = 0.000785603 Function value and RMS = -10088.7407461740 0.0004940423 after 16 LBFGS steps Proposed step size: 0.0016157856 New energy: -10088.7407472292 LBFGS step = 0.001615786 Function value and RMS = -10088.7407472292 0.0009259381 after 17 LBFGS steps Proposed step size: 0.0017120426 New energy: -10088.7407483319 LBFGS step = 0.001712043 Function value and RMS = -10088.7407483319 0.0004976412 after 18 LBFGS steps Proposed step size: 0.0004439623 New energy: -10088.7407491356 LBFGS step = 0.000443962 Function value and RMS = -10088.7407491356 0.0003992109 after 19 LBFGS steps Proposed step size: 0.0009426858 New energy: -10088.7407501591 LBFGS step = 0.000942686 Function value and RMS = -10088.7407501591 0.0006729311 after 20 LBFGS steps Proposed step size: 0.0011115339 New energy: -10088.7407508045 LBFGS step = 0.001111534 Function value and RMS = -10088.7407508045 0.0008324367 after 21 LBFGS steps Proposed step size: 0.0003439454 New energy: -10088.7407515300 LBFGS step = 0.000343945 Function value and RMS = -10088.7407515300 0.0005139906 after 22 LBFGS steps Proposed step size: 0.0012914911 New energy: -10088.7407527743 LBFGS step = 0.001291491 Function value and RMS = -10088.7407527743 0.0004461981 after 23 LBFGS steps Proposed step size: 0.0007583147 New energy: -10088.7407533359 LBFGS step = 0.000758315 Function value and RMS = -10088.7407533359 0.0004895499 after 24 LBFGS steps Proposed step size: 0.0030538364 New energy: -10088.7407533498 LBFGS step = 0.003053836 Function value and RMS = -10088.7407533498 0.0017426217 after 25 LBFGS steps Proposed step size: 0.0000642558 New energy: -10088.7407554425 LBFGS step = 0.000064256 Function value and RMS = -10088.7407554425 0.0004009669 after 26 LBFGS steps Proposed step size: 0.0001813655 New energy: -10088.7407557629 LBFGS step = 0.000181366 Function value and RMS = -10088.7407557629 0.0003316318 after 27 LBFGS steps Proposed step size: 0.0003629749 New energy: -10088.7407565750 LBFGS step = 0.000362975 Function value and RMS = -10088.7407565750 0.0004510157 after 28 LBFGS steps Proposed step size: 0.0013201993 New energy: -10088.7407571040 LBFGS step = 0.001320199 Function value and RMS = -10088.7407571040 0.0010504619 after 29 LBFGS steps Proposed step size: 0.0005801825 New energy: -10088.7407579971 LBFGS step = 0.000580183 Function value and RMS = -10088.7407579971 0.0005032267 after 30 LBFGS steps Proposed step size: 0.0010381523 New energy: -10088.7407587534 LBFGS step = 0.001038152 Function value and RMS = -10088.7407587534 0.0003781213 after 31 LBFGS steps Proposed step size: 0.0009513674 New energy: -10088.7407593383 LBFGS step = 0.000951367 Function value and RMS = -10088.7407593383 0.0004346453 after 32 LBFGS steps Proposed step size: 0.0013532113 New energy: -10088.7407602798 LBFGS step = 0.001353211 Function value and RMS = -10088.7407602798 0.0006274044 after 33 LBFGS steps Proposed step size: 0.0019365223 New energy: -10088.7407609234 LBFGS step = 0.001936522 Function value and RMS = -10088.7407609234 0.0008201016 after 34 LBFGS steps Proposed step size: 0.0004935725 New energy: -10088.7407616666 LBFGS step = 0.000493573 Function value and RMS = -10088.7407616666 0.0003588157 after 35 LBFGS steps Proposed step size: 0.0003042499 New energy: -10088.7407622002 LBFGS step = 0.000304250 Function value and RMS = -10088.7407622002 0.0004020883 after 36 LBFGS steps Proposed step size: 0.0002981229 New energy: -10088.7407629322 LBFGS step = 0.000298123 Function value and RMS = -10088.7407629322 0.0005087266 after 37 LBFGS steps Proposed step size: 0.0014719995 New energy: -10088.7407639334 LBFGS step = 0.001471999 Function value and RMS = -10088.7407639334 0.0009414770 after 38 LBFGS steps Proposed step size: 0.0017145886 New energy: -10088.7407648796 LBFGS step = 0.001714589 Function value and RMS = -10088.7407648796 0.0004965703 after 39 LBFGS steps Proposed step size: 0.0006887295 New energy: -10088.7407654803 LBFGS step = 0.000688729 Function value and RMS = -10088.7407654803 0.0003517751 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006699203 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003518 Beginning of optimization cycle 52. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75326 -7.80003 -7.70649 -10088.740769364871 -10088.740769349039 -10088.740765480325 Predicted gradient component = -0.0000079162 Function value and RMS = -7.8000300304 0.0008673003 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0562074814 ,factor on device: 0.0562074814 ,G norm: 0.0562074814 Proposed step size: 0.0056207481 D,D2,D3,E+,E-,E = -7.79983 -7.79983 -7.79983 -10088.740769363008 -10088.740769397467 -10088.740765480325 Predicted gradient component = 0.0000172295 New energy: -7.7998261161 LBFGS step = 0.000315928 Function value and RMS = -7.7998261161 0.0214118304 after 1 LBFGS steps Eigenvalue % change = 0.002614344 Proposed step size: 0.000302607 D,D2,D3,E+,E-,E = -7.75699 -7.80003 -7.71394 -10088.740769338794 -10088.740769378841 -10088.740765480325 Predicted gradient component = 0.0000200234 New energy: -7.8000304377 LBFGS step = 0.000302607 Function value and RMS = -7.8000304377 0.0001711963 after 2 LBFGS steps Eigenvalue % change = 0.002619498 Proposed step size: 0.000002409 D,D2,D3,E+,E-,E = -7.73743 -7.80003 -7.67483 -10088.740769322030 -10088.740769376047 -10088.740765480325 Predicted gradient component = 0.0000270084 New energy: -7.8000304603 LBFGS step = 0.000002409 Function value and RMS = -7.8000304603 0.0001573573 after 3 LBFGS steps Eigenvalue % change = 0.000000290 Diagonal inverse Hessian elements = 0.0003839543 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.800030 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000002 -7.800030 0.000000 0.500000 0.000132 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7407654645 0.0003517751 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0013111711 New energy: -10088.7407662692 LBFGS step = 0.001311171 Function value and RMS = -10088.7407662692 0.0005197735 after 1 LBFGS steps Proposed step size: 0.0008887170 New energy: -10088.7407668717 LBFGS step = 0.000888717 Function value and RMS = -10088.7407668717 0.0007408062 after 2 LBFGS steps Proposed step size: 0.0002686133 New energy: -10088.7407675385 LBFGS step = 0.000268613 Function value and RMS = -10088.7407675385 0.0005205844 after 3 LBFGS steps Proposed step size: 0.0004676249 New energy: -10088.7407684503 LBFGS step = 0.000467625 Function value and RMS = -10088.7407684503 0.0004408417 after 4 LBFGS steps Proposed step size: 0.0004126760 New energy: -10088.7407690277 LBFGS step = 0.000412676 Function value and RMS = -10088.7407690277 0.0005824179 after 5 LBFGS steps Proposed step size: 0.0005758357 New energy: -10088.7407695157 LBFGS step = 0.000575836 Function value and RMS = -10088.7407695157 0.0005363094 after 6 LBFGS steps Proposed step size: 0.0023519863 New energy: -10088.7407707665 LBFGS step = 0.002351986 Function value and RMS = -10088.7407707665 0.0011332719 after 7 LBFGS steps Proposed step size: 0.0014493192 New energy: -10088.7407718683 LBFGS step = 0.001449319 Function value and RMS = -10088.7407718683 0.0004919933 after 8 LBFGS steps Proposed step size: 0.0000881937 New energy: -10088.7407724895 LBFGS step = 0.000088194 Function value and RMS = -10088.7407724895 0.0003889358 after 9 LBFGS steps Proposed step size: 0.0005573129 New energy: -10088.7407736583 LBFGS step = 0.000557313 Function value and RMS = -10088.7407736583 0.0005678184 after 10 LBFGS steps Proposed step size: 0.0017379419 New energy: -10088.7407739647 LBFGS step = 0.001737942 Function value and RMS = -10088.7407739647 0.0011474131 after 11 LBFGS steps Proposed step size: 0.0000434913 New energy: -10088.7407749146 LBFGS step = 0.000043491 Function value and RMS = -10088.7407749146 0.0004520682 after 12 LBFGS steps Proposed step size: 0.0005167246 New energy: -10088.7407755265 LBFGS step = 0.000516725 Function value and RMS = -10088.7407755265 0.0003322962 after 13 LBFGS steps Proposed step size: 0.0009546237 New energy: -10088.7407761524 LBFGS step = 0.000954624 Function value and RMS = -10088.7407761524 0.0004452094 after 14 LBFGS steps Proposed step size: 0.0012451590 New energy: -10088.7407770967 LBFGS step = 0.001245159 Function value and RMS = -10088.7407770967 0.0005712413 after 15 LBFGS steps Proposed step size: 0.0026571340 New energy: -10088.7407776164 LBFGS step = 0.002657134 Function value and RMS = -10088.7407776164 0.0010797691 after 16 LBFGS steps Proposed step size: 0.0005262907 New energy: -10088.7407786679 LBFGS step = 0.000526291 Function value and RMS = -10088.7407786679 0.0003609454 after 17 LBFGS steps Proposed step size: 0.0002194188 New energy: -10088.7407791503 LBFGS step = 0.000219419 Function value and RMS = -10088.7407791503 0.0003763339 after 18 LBFGS steps Proposed step size: 0.0003188734 New energy: -10088.7407798674 LBFGS step = 0.000318873 Function value and RMS = -10088.7407798674 0.0004672702 after 19 LBFGS steps Proposed step size: 0.0013472961 New energy: -10088.7407804597 LBFGS step = 0.001347296 Function value and RMS = -10088.7407804597 0.0012049130 after 20 LBFGS steps Proposed step size: 0.0006763764 New energy: -10088.7407815047 LBFGS step = 0.000676376 Function value and RMS = -10088.7407815047 0.0004307247 after 21 LBFGS steps Proposed step size: 0.0007341562 New energy: -10088.7407819703 LBFGS step = 0.000734156 Function value and RMS = -10088.7407819703 0.0003154897 after 22 LBFGS steps Proposed step size: 0.0010299290 New energy: -10088.7407825068 LBFGS step = 0.001029929 Function value and RMS = -10088.7407825068 0.0004178329 after 23 LBFGS steps Proposed step size: 0.0010754721 New energy: -10088.7407832211 LBFGS step = 0.001075472 Function value and RMS = -10088.7407832211 0.0004893382 after 24 LBFGS steps Proposed step size: 0.0023494554 New energy: -10088.7407822758 LBFGS step = 0.002349455 Function value and RMS = -10088.7407822758 0.0020017695 after 25 LBFGS steps Proposed step size: 0.0006928835 New energy: -10088.7407848071 LBFGS step = 0.000692883 Function value and RMS = -10088.7407848071 0.0004012321 after 26 LBFGS steps Proposed step size: 0.0002336104 New energy: -10088.7407851461 LBFGS step = 0.000233610 Function value and RMS = -10088.7407851461 0.0003044414 after 27 LBFGS steps Proposed step size: 0.0001247825 New energy: -10088.7407858511 LBFGS step = 0.000124783 Function value and RMS = -10088.7407858511 0.0004060855 after 28 LBFGS steps Proposed step size: 0.0007721795 New energy: -10088.7407866679 LBFGS step = 0.000772180 Function value and RMS = -10088.7407866679 0.0005354884 after 29 LBFGS steps Proposed step size: 0.0020168313 New energy: -10088.7407871531 LBFGS step = 0.002016831 Function value and RMS = -10088.7407871531 0.0009657306 after 30 LBFGS steps Proposed step size: 0.0004550976 New energy: -10088.7407881925 LBFGS step = 0.000455098 Function value and RMS = -10088.7407881925 0.0003704745 after 31 LBFGS steps Proposed step size: 0.0004750116 New energy: -10088.7407886740 LBFGS step = 0.000475012 Function value and RMS = -10088.7407886740 0.0003927780 after 32 LBFGS steps Proposed step size: 0.0008104499 New energy: -10088.7407893892 LBFGS step = 0.000810450 Function value and RMS = -10088.7407893892 0.0004990117 after 33 LBFGS steps Proposed step size: 0.0014782991 New energy: -10088.7407901362 LBFGS step = 0.001478299 Function value and RMS = -10088.7407901362 0.0011009149 after 34 LBFGS steps Proposed step size: 0.0007608329 New energy: -10088.7407912500 LBFGS step = 0.000760833 Function value and RMS = -10088.7407912500 0.0004993074 after 35 LBFGS steps Proposed step size: 0.0003154991 New energy: -10088.7407918805 LBFGS step = 0.000315499 Function value and RMS = -10088.7407918805 0.0003812515 after 36 LBFGS steps Proposed step size: 0.0005214390 New energy: -10088.7407926666 LBFGS step = 0.000521439 Function value and RMS = -10088.7407926666 0.0004888306 after 37 LBFGS steps Proposed step size: 0.0011508020 New energy: -10088.7407935206 LBFGS step = 0.001150802 Function value and RMS = -10088.7407935206 0.0007186378 after 38 LBFGS steps Proposed step size: 0.0016374137 New energy: -10088.7407945925 LBFGS step = 0.001637414 Function value and RMS = -10088.7407945925 0.0005865867 after 39 LBFGS steps Proposed step size: 0.0009955531 New energy: -10088.7407955043 LBFGS step = 0.000995553 Function value and RMS = -10088.7407955043 0.0004334813 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007393738 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004335 Beginning of optimization cycle 53. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.88271 -7.80022 -7.96520 -10088.740799426101 -10088.740799465217 -10088.740795504302 Predicted gradient component = 0.0000195578 Function value and RMS = -7.8002242143 0.0018351899 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1189339008 ,factor on device: 0.1189339008 ,G norm: 0.1189339008 Proposed step size: 0.0118933901 D,D2,D3,E+,E-,E = -7.83522 -7.79602 -7.87441 -10088.740799386986 -10088.740799456835 -10088.740795504302 Predicted gradient component = 0.0000349246 New energy: -7.7960204543 Function increased from -7.8002242143 to -7.7960204543 - reducing step size to 0.0001414527 D,D2,D3,E+,E-,E = -7.89016 -7.80020 -7.98013 -10088.740799437277 -10088.740799461491 -10088.740795504302 Predicted gradient component = 0.0000121072 New energy: -7.8001973236 LBFGS step = 0.000141453 Function value and RMS = -7.8001973236 0.0079533028 after 1 LBFGS steps Eigenvalue % change = 0.000344743 Proposed step size: 0.000113242 D,D2,D3,E+,E-,E = -7.82125 -7.80023 -7.84227 -10088.740799418651 -10088.740799411200 -10088.740795504302 Predicted gradient component = -0.0000037253 New energy: -7.8002259529 LBFGS step = 0.000113242 Function value and RMS = -7.8002259529 0.0002718252 after 2 LBFGS steps Eigenvalue % change = 0.000367031 Diagonal inverse Hessian elements = 0.0002179531 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.800226 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.800226 0.000000 0.500000 0.000146 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7407955211 0.0004334813 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0014038206 New energy: -10088.7407964915 LBFGS step = 0.001403821 Function value and RMS = -10088.7407964915 0.0006738720 after 1 LBFGS steps Proposed step size: 0.0005788294 New energy: -10088.7407972142 LBFGS step = 0.000578829 Function value and RMS = -10088.7407972142 0.0005911639 after 2 LBFGS steps Proposed step size: 0.0004814070 New energy: -10088.7407978056 LBFGS step = 0.000481407 Function value and RMS = -10088.7407978056 0.0005033264 after 3 LBFGS steps Proposed step size: 0.0012786101 New energy: -10088.7407990219 LBFGS step = 0.001278610 Function value and RMS = -10088.7407990219 0.0006292889 after 4 LBFGS steps Proposed step size: 0.0014475443 New energy: -10088.7407996180 LBFGS step = 0.001447544 Function value and RMS = -10088.7407996180 0.0008785281 after 5 LBFGS steps Proposed step size: 0.0000216891 New energy: -10088.7408002662 LBFGS step = 0.000021689 Function value and RMS = -10088.7408002662 0.0005104091 after 6 LBFGS steps Proposed step size: 0.0006291446 New energy: -10088.7408011584 LBFGS step = 0.000629145 Function value and RMS = -10088.7408011584 0.0004064312 after 7 LBFGS steps Proposed step size: 0.0009246643 New energy: -10088.7408018587 LBFGS step = 0.000924664 Function value and RMS = -10088.7408018587 0.0004907128 after 8 LBFGS steps Proposed step size: 0.0017552792 New energy: -10088.7408031337 LBFGS step = 0.001755279 Function value and RMS = -10088.7408031337 0.0007490402 after 9 LBFGS steps Proposed step size: 0.0029804387 New energy: -10088.7408039765 LBFGS step = 0.002980439 Function value and RMS = -10088.7408039765 0.0008485931 after 10 LBFGS steps Proposed step size: 0.0003482859 New energy: -10088.7408048790 LBFGS step = 0.000348286 Function value and RMS = -10088.7408048790 0.0003718169 after 11 LBFGS steps Proposed step size: 0.0000694198 New energy: -10088.7408054695 LBFGS step = 0.000069420 Function value and RMS = -10088.7408054695 0.0004160876 after 12 LBFGS steps Proposed step size: 0.0005506829 New energy: -10088.7408062033 LBFGS step = 0.000550683 Function value and RMS = -10088.7408062033 0.0005195780 after 13 LBFGS steps Proposed step size: 0.0018517921 New energy: -10088.7408065340 LBFGS step = 0.001851792 Function value and RMS = -10088.7408065340 0.0013408311 after 14 LBFGS steps Proposed step size: 0.0006409390 New energy: -10088.7408079365 LBFGS step = 0.000640939 Function value and RMS = -10088.7408079365 0.0004394697 after 15 LBFGS steps Proposed step size: 0.0005709576 New energy: -10088.7408083836 LBFGS step = 0.000570958 Function value and RMS = -10088.7408083836 0.0003652753 after 16 LBFGS steps Proposed step size: 0.0010654255 New energy: -10088.7408091333 LBFGS step = 0.001065426 Function value and RMS = -10088.7408091333 0.0004716003 after 17 LBFGS steps Proposed step size: 0.0014058516 New energy: -10088.7408101540 LBFGS step = 0.001405852 Function value and RMS = -10088.7408101540 0.0005967339 after 18 LBFGS steps Proposed step size: 0.0028685655 New energy: -10088.7408101317 LBFGS step = 0.002868566 Function value and RMS = -10088.7408101317 0.0014897303 after 19 LBFGS steps Proposed step size: 0.0006201273 New energy: -10088.7408118136 LBFGS step = 0.000620127 Function value and RMS = -10088.7408118136 0.0004047104 after 20 LBFGS steps Proposed step size: 0.0002068342 New energy: -10088.7408121992 LBFGS step = 0.000206834 Function value and RMS = -10088.7408121992 0.0003441476 after 21 LBFGS steps Proposed step size: 0.0002767191 New energy: -10088.7408129107 LBFGS step = 0.000276719 Function value and RMS = -10088.7408129107 0.0004528211 after 22 LBFGS steps Proposed step size: 0.0010932396 New energy: -10088.7408139389 LBFGS step = 0.001093240 Function value and RMS = -10088.7408139389 0.0006196800 after 23 LBFGS steps Proposed step size: 0.0024814271 New energy: -10088.7408144623 LBFGS step = 0.002481427 Function value and RMS = -10088.7408144623 0.0009821363 after 24 LBFGS steps Proposed step size: 0.0003584841 New energy: -10088.7408155194 LBFGS step = 0.000358484 Function value and RMS = -10088.7408155194 0.0003865463 after 25 LBFGS steps Proposed step size: 0.0005561093 New energy: -10088.7408160726 LBFGS step = 0.000556109 Function value and RMS = -10088.7408160726 0.0004071388 after 26 LBFGS steps Proposed step size: 0.0007946879 New energy: -10088.7408167152 LBFGS step = 0.000794688 Function value and RMS = -10088.7408167152 0.0005059970 after 27 LBFGS steps Proposed step size: 0.0016187964 New energy: -10088.7408176325 LBFGS step = 0.001618796 Function value and RMS = -10088.7408176325 0.0008981102 after 28 LBFGS steps Proposed step size: 0.0015655759 New energy: -10088.7408187464 LBFGS step = 0.001565576 Function value and RMS = -10088.7408187464 0.0005178991 after 29 LBFGS steps Proposed step size: 0.0002568082 New energy: -10088.7408194430 LBFGS step = 0.000256808 Function value and RMS = -10088.7408194430 0.0003743516 after 30 LBFGS steps Proposed step size: 0.0005939810 New energy: -10088.7408203669 LBFGS step = 0.000593981 Function value and RMS = -10088.7408203669 0.0005722302 after 31 LBFGS steps Proposed step size: 0.0009171531 New energy: -10088.7408208735 LBFGS step = 0.000917153 Function value and RMS = -10088.7408208735 0.0006871932 after 32 LBFGS steps Proposed step size: 0.0005628228 New energy: -10088.7408214333 LBFGS step = 0.000562823 Function value and RMS = -10088.7408214333 0.0004760255 after 33 LBFGS steps Proposed step size: 0.0017533461 New energy: -10088.7408224158 LBFGS step = 0.001753346 Function value and RMS = -10088.7408224158 0.0004292313 after 34 LBFGS steps Proposed step size: 0.0006951875 New energy: -10088.7408228461 LBFGS step = 0.000695187 Function value and RMS = -10088.7408228461 0.0005777861 after 35 LBFGS steps Proposed step size: 0.0006422578 New energy: -10088.7408233332 LBFGS step = 0.000642258 Function value and RMS = -10088.7408233332 0.0005389517 after 36 LBFGS steps Proposed step size: 0.0025558980 New energy: -10088.7408241360 LBFGS step = 0.002555898 Function value and RMS = -10088.7408241360 0.0013396638 after 37 LBFGS steps Proposed step size: 0.0003861474 New energy: -10088.7408256931 LBFGS step = 0.000386147 Function value and RMS = -10088.7408256931 0.0004006925 after 38 LBFGS steps Proposed step size: 0.0002885213 New energy: -10088.7408259604 LBFGS step = 0.000288521 Function value and RMS = -10088.7408259604 0.0003413016 after 39 LBFGS steps Proposed step size: 0.0005238748 New energy: -10088.7408268880 LBFGS step = 0.000523875 Function value and RMS = -10088.7408268880 0.0006259290 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010111398 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0006259 Beginning of optimization cycle 54. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78772 -7.79897 -7.77647 -10088.740830772556 -10088.740830791183 -10088.740826888010 Predicted gradient component = 0.0000093132 Function value and RMS = -7.7989718636 0.0058700126 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3804202940 ,factor on device: 0.3804202940 ,G norm: 0.3804202940 Proposed step size: 0.0380420294 D,D2,D3,E+,E-,E = -7.34068 -7.32883 -7.35254 -10088.740830554627 -10088.740830562077 -10088.740826888010 Predicted gradient component = 0.0000037253 New energy: -7.3288296528 Function increased from -7.7989718636 to -7.3288296528 - reducing step size to 0.0014471960 D,D2,D3,E+,E-,E = -7.79890 -7.79476 -7.80303 -10088.740830766968 -10088.740830807947 -10088.740826888010 Predicted gradient component = 0.0000204891 New energy: -7.7947649794 Function increased from -7.7989718636 to -7.7947649794 - reducing step size to 0.0001447196 D,D2,D3,E+,E-,E = -7.80262 -7.79898 -7.80626 -10088.740830779076 -10088.740830799565 -10088.740826888010 Predicted gradient component = 0.0000102445 New energy: -7.7989793353 LBFGS step = 0.000144720 Function value and RMS = -7.7989793353 0.0044734515 after 1 LBFGS steps Eigenvalue % change = 0.000095803 Proposed step size: 0.000060547 D,D2,D3,E+,E-,E = -7.82032 -7.79899 -7.84164 -10088.740830802359 -10088.740830793977 -10088.740826888010 Predicted gradient component = -0.0000041910 New energy: -7.7989881809 LBFGS step = 0.000060547 Function value and RMS = -7.7989881809 0.0004673865 after 2 LBFGS steps Eigenvalue % change = 0.000113420 Proposed step size: 0.000006659 D,D2,D3,E+,E-,E = -7.78399 -7.79899 -7.76900 -10088.740830765106 -10088.740830794908 -10088.740826888010 Predicted gradient component = 0.0000149012 New energy: -7.7989883587 LBFGS step = 0.000006659 Function value and RMS = -7.7989883587 0.0003834276 after 3 LBFGS steps Eigenvalue % change = 0.000002280 Proposed step size: 0.000040240 D,D2,D3,E+,E-,E = -7.82311 -7.79899 -7.84723 -10088.740830795839 -10088.740830803290 -10088.740826888010 Predicted gradient component = 0.0000037253 New energy: -7.7989888985 LBFGS step = 0.000040240 Function value and RMS = -7.7989888985 0.0003406060 after 4 LBFGS steps Eigenvalue % change = 0.000006922 Proposed step size: 0.000029796 D,D2,D3,E+,E-,E = -7.83242 -7.79899 -7.86586 -10088.740830792114 -10088.740830816329 -10088.740826888010 Predicted gradient component = 0.0000121072 New energy: -7.7989887797 LBFGS step = 0.000029796 Function value and RMS = -7.7989887797 0.0010968653 after 5 LBFGS steps Eigenvalue % change = 0.000001524 Proposed step size: 0.000010915 D,D2,D3,E+,E-,E = -7.83615 -7.79899 -7.87331 -10088.740830782801 -10088.740830829367 -10088.740826888010 Predicted gradient component = 0.0000232831 New energy: -7.7989890998 LBFGS step = 0.000010915 Function value and RMS = -7.7989890998 0.0003058165 after 6 LBFGS steps Eigenvalue % change = 0.000004104 Proposed step size: 0.000005860 D,D2,D3,E+,E-,E = -7.83615 -7.79899 -7.87331 -10088.740830813535 -10088.740830798633 -10088.740826888010 Predicted gradient component = -0.0000074506 New energy: -7.7989891835 LBFGS step = 0.000005860 Function value and RMS = -7.7989891835 0.0002160375 after 7 LBFGS steps Eigenvalue % change = 0.000001074 Diagonal inverse Hessian elements = 0.0002031864 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.798989 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798989 0.000000 0.500000 0.000147 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7408268694 0.0006259290 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0016772583 New energy: -10088.7408274766 LBFGS step = 0.001677258 Function value and RMS = -10088.7408274766 0.0008565779 after 1 LBFGS steps Proposed step size: 0.0003366522 New energy: -10088.7408281351 LBFGS step = 0.000336652 Function value and RMS = -10088.7408281351 0.0004076854 after 2 LBFGS steps Proposed step size: 0.0010295183 New energy: -10088.7408287628 LBFGS step = 0.001029518 Function value and RMS = -10088.7408287628 0.0003640005 after 3 LBFGS steps Proposed step size: 0.0010166650 New energy: -10088.7408293877 LBFGS step = 0.001016665 Function value and RMS = -10088.7408293877 0.0004595686 after 4 LBFGS steps Proposed step size: 0.0018026069 New energy: -10088.7408306394 LBFGS step = 0.001802607 Function value and RMS = -10088.7408306394 0.0007128717 after 5 LBFGS steps Proposed step size: 0.0029750324 New energy: -10088.7408313956 LBFGS step = 0.002975032 Function value and RMS = -10088.7408313956 0.0009764737 after 6 LBFGS steps Proposed step size: 0.0005952283 New energy: -10088.7408324461 LBFGS step = 0.000595228 Function value and RMS = -10088.7408324461 0.0003750729 after 7 LBFGS steps Proposed step size: 0.0002374608 New energy: -10088.7408330012 LBFGS step = 0.000237461 Function value and RMS = -10088.7408330012 0.0003968476 after 8 LBFGS steps Proposed step size: 0.0005202272 New energy: -10088.7408336559 LBFGS step = 0.000520227 Function value and RMS = -10088.7408336559 0.0004848253 after 9 LBFGS steps Proposed step size: 0.0018847832 New energy: -10088.7408340564 LBFGS step = 0.001884783 Function value and RMS = -10088.7408340564 0.0012843685 after 10 LBFGS steps Proposed step size: 0.0011029489 New energy: -10088.7408354245 LBFGS step = 0.001102949 Function value and RMS = -10088.7408354245 0.0004550667 after 11 LBFGS steps Proposed step size: 0.0009236791 New energy: -10088.7408359330 LBFGS step = 0.000923679 Function value and RMS = -10088.7408359330 0.0003523083 after 12 LBFGS steps Proposed step size: 0.0013876074 New energy: -10088.7408365877 LBFGS step = 0.001387607 Function value and RMS = -10088.7408365877 0.0004505550 after 13 LBFGS steps Proposed step size: 0.0015196141 New energy: -10088.7408374064 LBFGS step = 0.001519614 Function value and RMS = -10088.7408374064 0.0006264401 after 14 LBFGS steps Proposed step size: 0.0022736981 New energy: -10088.7408382362 LBFGS step = 0.002273698 Function value and RMS = -10088.7408382362 0.0007229496 after 15 LBFGS steps Proposed step size: 0.0002564976 New energy: -10088.7408389952 LBFGS step = 0.000256498 Function value and RMS = -10088.7408389952 0.0003807588 after 16 LBFGS steps Proposed step size: 0.0002971366 New energy: -10088.7408395922 LBFGS step = 0.000297137 Function value and RMS = -10088.7408395922 0.0004614868 after 17 LBFGS steps Proposed step size: 0.0005016817 New energy: -10088.7408404183 LBFGS step = 0.000501682 Function value and RMS = -10088.7408404183 0.0005767830 after 18 LBFGS steps Proposed step size: 0.0024495142 New energy: -10088.7408413831 LBFGS step = 0.002449514 Function value and RMS = -10088.7408413831 0.0011174283 after 19 LBFGS steps Proposed step size: 0.0013523549 New energy: -10088.7408425026 LBFGS step = 0.001352355 Function value and RMS = -10088.7408425026 0.0004701673 after 20 LBFGS steps Proposed step size: 0.0013076432 New energy: -10088.7408430316 LBFGS step = 0.001307643 Function value and RMS = -10088.7408430316 0.0004345087 after 21 LBFGS steps Proposed step size: 0.0015953205 New energy: -10088.7408438204 LBFGS step = 0.001595320 Function value and RMS = -10088.7408438204 0.0005324567 after 22 LBFGS steps Proposed step size: 0.0021899212 New energy: -10088.7408447703 LBFGS step = 0.002189921 Function value and RMS = -10088.7408447703 0.0009316385 after 23 LBFGS steps Proposed step size: 0.0014386375 New energy: -10088.7408458991 LBFGS step = 0.001438637 Function value and RMS = -10088.7408458991 0.0005120548 after 24 LBFGS steps Proposed step size: 0.0001144739 New energy: -10088.7408466358 LBFGS step = 0.000114474 Function value and RMS = -10088.7408466358 0.0003969530 after 25 LBFGS steps Proposed step size: 0.0002167566 New energy: -10088.7408475438 LBFGS step = 0.000216757 Function value and RMS = -10088.7408475438 0.0005610300 after 26 LBFGS steps Proposed step size: 0.0009173426 New energy: -10088.7408482246 LBFGS step = 0.000917343 Function value and RMS = -10088.7408482246 0.0008429368 after 27 LBFGS steps Proposed step size: 0.0008352326 New energy: -10088.7408490228 LBFGS step = 0.000835233 Function value and RMS = -10088.7408490228 0.0005371550 after 28 LBFGS steps Proposed step size: 0.0021595442 New energy: -10088.7408501608 LBFGS step = 0.002159544 Function value and RMS = -10088.7408501608 0.0004338266 after 29 LBFGS steps Proposed step size: 0.0011762330 New energy: -10088.7408507327 LBFGS step = 0.001176233 Function value and RMS = -10088.7408507327 0.0005423655 after 30 LBFGS steps Proposed step size: 0.0021377948 New energy: -10088.7408518754 LBFGS step = 0.002137795 Function value and RMS = -10088.7408518754 0.0005643559 after 31 LBFGS steps Proposed step size: 0.0012118433 New energy: -10088.7408528365 LBFGS step = 0.001211843 Function value and RMS = -10088.7408528365 0.0006991098 after 32 LBFGS steps Proposed step size: 0.0005689697 New energy: -10088.7408539020 LBFGS step = 0.000568970 Function value and RMS = -10088.7408539020 0.0005391049 after 33 LBFGS steps Proposed step size: 0.0001582840 New energy: -10088.7408547010 LBFGS step = 0.000158284 Function value and RMS = -10088.7408547010 0.0004678279 after 34 LBFGS steps Proposed step size: 0.0005538018 New energy: -10088.7408555988 LBFGS step = 0.000553802 Function value and RMS = -10088.7408555988 0.0004996527 after 35 LBFGS steps Proposed step size: 0.0018866979 New energy: -10088.7408561576 LBFGS step = 0.001886698 Function value and RMS = -10088.7408561576 0.0011052502 after 36 LBFGS steps Proposed step size: 0.0010549904 New energy: -10088.7408572650 LBFGS step = 0.001054990 Function value and RMS = -10088.7408572650 0.0004411726 after 37 LBFGS steps Proposed step size: 0.0009375787 New energy: -10088.7408578433 LBFGS step = 0.000937579 Function value and RMS = -10088.7408578433 0.0004004986 after 38 LBFGS steps Proposed step size: 0.0014697907 New energy: -10088.7408586610 LBFGS step = 0.001469791 Function value and RMS = -10088.7408586610 0.0004960367 after 39 LBFGS steps Proposed step size: 0.0017776145 New energy: -10088.7408593418 LBFGS step = 0.001777615 Function value and RMS = -10088.7408593418 0.0011299976 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004835349 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0011300 Beginning of optimization cycle 55. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81380 -7.79888 -7.82872 -10088.740863233805 -10088.740863263607 -10088.740859341808 Predicted gradient component = 0.0000149012 Function value and RMS = -7.7988772002 0.0049157077 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3185742699 ,factor on device: 0.3185742699 ,G norm: 0.3185742699 Proposed step size: 0.0318574270 D,D2,D3,E+,E-,E = -7.59307 -7.56487 -7.62128 -10088.740863122977 -10088.740863153711 -10088.740859341808 Predicted gradient component = 0.0000153668 New energy: -7.5648668194 Function increased from -7.7988772002 to -7.5648668194 - reducing step size to 0.0010148957 D,D2,D3,E+,E-,E = -7.82497 -7.79683 -7.85312 -10088.740863238461 -10088.740863270126 -10088.740859341808 Predicted gradient component = 0.0000158325 New energy: -7.7968277818 Function increased from -7.7988772002 to -7.7968277818 - reducing step size to 0.0001014896 D,D2,D3,E+,E-,E = -7.83522 -7.79889 -7.87155 -10088.740863248706 -10088.740863270126 -10088.740859341808 Predicted gradient component = 0.0000107102 New energy: -7.7988857859 LBFGS step = 0.000101490 Function value and RMS = -7.7988857859 0.0024205408 after 1 LBFGS steps Eigenvalue % change = 0.000110089 Proposed step size: 0.000032393 D,D2,D3,E+,E-,E = -7.81193 -7.79889 -7.82498 -10088.740863240324 -10088.740863255225 -10088.740859341808 Predicted gradient component = 0.0000074506 New energy: -7.7988883910 LBFGS step = 0.000032393 Function value and RMS = -7.7988883910 0.0003189043 after 2 LBFGS steps Eigenvalue % change = 0.000033404 Proposed step size: 0.000004588 D,D2,D3,E+,E-,E = -7.80914 -7.79889 -7.81939 -10088.740863226354 -10088.740863266401 -10088.740859341808 Predicted gradient component = 0.0000200234 New energy: -7.7988884525 LBFGS step = 0.000004588 Function value and RMS = -7.7988884525 0.0002818589 after 3 LBFGS steps Eigenvalue % change = 0.000000789 Diagonal inverse Hessian elements = 0.0003925735 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798888 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798888 0.000000 0.500000 0.000114 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7408593511 0.0011299976 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006453734 New energy: -10088.7408604650 LBFGS step = 0.000645373 Function value and RMS = -10088.7408604650 0.0005044390 after 1 LBFGS steps Proposed step size: 0.0001736210 New energy: -10088.7408610657 LBFGS step = 0.000173621 Function value and RMS = -10088.7408610657 0.0003916280 after 2 LBFGS steps Proposed step size: 0.0004517762 New energy: -10088.7408619588 LBFGS step = 0.000451776 Function value and RMS = -10088.7408619588 0.0005070381 after 3 LBFGS steps Proposed step size: 0.0015655419 New energy: -10088.7408631267 LBFGS step = 0.001565542 Function value and RMS = -10088.7408631267 0.0007322937 after 4 LBFGS steps Proposed step size: 0.0026832706 New energy: -10088.7408642238 LBFGS step = 0.002683271 Function value and RMS = -10088.7408642238 0.0007783490 after 5 LBFGS steps Proposed step size: 0.0007630879 New energy: -10088.7408651998 LBFGS step = 0.000763088 Function value and RMS = -10088.7408651998 0.0004225120 after 6 LBFGS steps Proposed step size: 0.0010837763 New energy: -10088.7408659831 LBFGS step = 0.001083776 Function value and RMS = -10088.7408659831 0.0005014402 after 7 LBFGS steps Proposed step size: 0.0010336657 New energy: -10088.7408667933 LBFGS step = 0.001033666 Function value and RMS = -10088.7408667933 0.0006266101 after 8 LBFGS steps Proposed step size: 0.0022983694 New energy: -10088.7408680599 LBFGS step = 0.002298369 Function value and RMS = -10088.7408680599 0.0007124092 after 9 LBFGS steps Proposed step size: 0.0008864726 New energy: -10088.7408690071 LBFGS step = 0.000886473 Function value and RMS = -10088.7408690071 0.0005273711 after 10 LBFGS steps Proposed step size: 0.0004529705 New energy: -10088.7408697978 LBFGS step = 0.000452970 Function value and RMS = -10088.7408697978 0.0004950459 after 11 LBFGS steps Proposed step size: 0.0007823191 New energy: -10088.7408706993 LBFGS step = 0.000782319 Function value and RMS = -10088.7408706993 0.0005379252 after 12 LBFGS steps Proposed step size: 0.0021506077 New energy: -10088.7408715757 LBFGS step = 0.002150608 Function value and RMS = -10088.7408715757 0.0010146770 after 13 LBFGS steps Proposed step size: 0.0010098762 New energy: -10088.7408726932 LBFGS step = 0.001009876 Function value and RMS = -10088.7408726932 0.0005049502 after 14 LBFGS steps Proposed step size: 0.0009253302 New energy: -10088.7408734243 LBFGS step = 0.000925330 Function value and RMS = -10088.7408734243 0.0004394946 after 15 LBFGS steps Proposed step size: 0.0010864083 New energy: -10088.7408742281 LBFGS step = 0.001086408 Function value and RMS = -10088.7408742281 0.0005072298 after 16 LBFGS steps Proposed step size: 0.0020706240 New energy: -10088.7408749526 LBFGS step = 0.002070624 Function value and RMS = -10088.7408749526 0.0010806196 after 17 LBFGS steps Proposed step size: 0.0009105361 New energy: -10088.7408760823 LBFGS step = 0.000910536 Function value and RMS = -10088.7408760823 0.0004812347 after 18 LBFGS steps Proposed step size: 0.0003846823 New energy: -10088.7408767212 LBFGS step = 0.000384682 Function value and RMS = -10088.7408767212 0.0003883889 after 19 LBFGS steps Proposed step size: 0.0006592524 New energy: -10088.7408773787 LBFGS step = 0.000659252 Function value and RMS = -10088.7408773787 0.0005015492 after 20 LBFGS steps Proposed step size: 0.0015764812 New energy: -10088.7408782216 LBFGS step = 0.001576481 Function value and RMS = -10088.7408782216 0.0008697933 after 21 LBFGS steps Proposed step size: 0.0012339824 New energy: -10088.7408790765 LBFGS step = 0.001233982 Function value and RMS = -10088.7408790765 0.0004946810 after 22 LBFGS steps Proposed step size: 0.0010773939 New energy: -10088.7408798384 LBFGS step = 0.001077394 Function value and RMS = -10088.7408798384 0.0003691204 after 23 LBFGS steps Proposed step size: 0.0010608051 New energy: -10088.7408805192 LBFGS step = 0.001060805 Function value and RMS = -10088.7408805192 0.0004982286 after 24 LBFGS steps Proposed step size: 0.0015336786 New energy: -10088.7408812083 LBFGS step = 0.001533679 Function value and RMS = -10088.7408812083 0.0007485964 after 25 LBFGS steps Proposed step size: 0.0008823210 New energy: -10088.7408820894 LBFGS step = 0.000882321 Function value and RMS = -10088.7408820894 0.0005136355 after 26 LBFGS steps Proposed step size: 0.0010860099 New energy: -10088.7408830300 LBFGS step = 0.001086010 Function value and RMS = -10088.7408830300 0.0004482743 after 27 LBFGS steps Proposed step size: 0.0009298041 New energy: -10088.7408837704 LBFGS step = 0.000929804 Function value and RMS = -10088.7408837704 0.0006643865 after 28 LBFGS steps Proposed step size: 0.0008628050 New energy: -10088.7408845909 LBFGS step = 0.000862805 Function value and RMS = -10088.7408845909 0.0005459284 after 29 LBFGS steps Proposed step size: 0.0016599488 New energy: -10088.7408858333 LBFGS step = 0.001659949 Function value and RMS = -10088.7408858333 0.0005434617 after 30 LBFGS steps Proposed step size: 0.0020523106 New energy: -10088.7408863846 LBFGS step = 0.002052311 Function value and RMS = -10088.7408863846 0.0010040993 after 31 LBFGS steps Proposed step size: 0.0002415933 New energy: -10088.7408872424 LBFGS step = 0.000241593 Function value and RMS = -10088.7408872424 0.0004997592 after 32 LBFGS steps Proposed step size: 0.0004988038 New energy: -10088.7408880210 LBFGS step = 0.000498804 Function value and RMS = -10088.7408880210 0.0004555516 after 33 LBFGS steps Proposed step size: 0.0010024830 New energy: -10088.7408889234 LBFGS step = 0.001002483 Function value and RMS = -10088.7408889234 0.0005521787 after 34 LBFGS steps Proposed step size: 0.0018234444 New energy: -10088.7408901975 LBFGS step = 0.001823444 Function value and RMS = -10088.7408901975 0.0006388210 after 35 LBFGS steps Proposed step size: 0.0041280856 New energy: -10088.7408899693 LBFGS step = 0.004128086 Function value and RMS = -10088.7408899693 0.0017586352 after 36 LBFGS steps Proposed step size: 0.0007057274 New energy: -10088.7408923535 LBFGS step = 0.000705727 Function value and RMS = -10088.7408923535 0.0004546821 after 37 LBFGS steps Proposed step size: 0.0000755658 New energy: -10088.7408929141 LBFGS step = 0.000075566 Function value and RMS = -10088.7408929141 0.0003994946 after 38 LBFGS steps Proposed step size: 0.0010162995 New energy: -10088.7408939628 LBFGS step = 0.001016299 Function value and RMS = -10088.7408939628 0.0005355341 after 39 LBFGS steps Proposed step size: 0.0018002062 New energy: -10088.7408949817 LBFGS step = 0.001800206 Function value and RMS = -10088.7408949817 0.0009007280 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005984339 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0009007 Beginning of optimization cycle 56. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84919 -7.79837 -7.90000 -10088.740898912773 -10088.740898899734 -10088.740894981660 Predicted gradient component = -0.0000065193 Function value and RMS = -7.7983748945 0.0026055514 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1688590322 ,factor on device: 0.1688590322 ,G norm: 0.1688590322 Proposed step size: 0.0168859032 D,D2,D3,E+,E-,E = -7.86036 -7.78018 -7.94054 -10088.740898906253 -10088.740898917429 -10088.740894981660 Predicted gradient component = 0.0000055879 New energy: -7.7801840256 Function increased from -7.7983748945 to -7.7801840256 - reducing step size to 0.0002851337 D,D2,D3,E+,E-,E = -7.82218 -7.79824 -7.84612 -10088.740898912773 -10088.740898872726 -10088.740894981660 Predicted gradient component = -0.0000200234 New energy: -7.7982362986 LBFGS step = 0.000285134 Function value and RMS = -7.7982362986 0.0177624863 after 1 LBFGS steps Eigenvalue % change = 0.001777274 Proposed step size: 0.000247911 D,D2,D3,E+,E-,E = -7.84732 -7.79838 -7.89627 -10088.740898918360 -10088.740898892283 -10088.740894981660 Predicted gradient component = -0.0000130385 New energy: -7.7983780873 LBFGS step = 0.000247911 Function value and RMS = -7.7983780873 0.0002097944 after 2 LBFGS steps Eigenvalue % change = 0.001818182 Proposed step size: 0.000002926 D,D2,D3,E+,E-,E = -7.86223 -7.79838 -7.92607 -10088.740898930468 -10088.740898895077 -10088.740894981660 Predicted gradient component = -0.0000176951 New energy: -7.7983781075 LBFGS step = 0.000002926 Function value and RMS = -7.7983781075 0.0001928159 after 3 LBFGS steps Eigenvalue % change = 0.000000259 Diagonal inverse Hessian elements = 0.0004511422 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798378 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.798378 -0.000000 0.500000 0.000114 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7408949854 0.0009007280 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0022976486 New energy: -10088.7408962222 LBFGS step = 0.002297649 Function value and RMS = -10088.7408962222 0.0004995289 after 1 LBFGS steps Proposed step size: 0.0009997299 New energy: -10088.7408970846 LBFGS step = 0.000999730 Function value and RMS = -10088.7408970846 0.0003898553 after 2 LBFGS steps Proposed step size: 0.0014999685 New energy: -10088.7408980550 LBFGS step = 0.001499969 Function value and RMS = -10088.7408980550 0.0006766210 after 3 LBFGS steps Proposed step size: 0.0011410738 New energy: -10088.7408988299 LBFGS step = 0.001141074 Function value and RMS = -10088.7408988299 0.0006881923 after 4 LBFGS steps Proposed step size: 0.0005385717 New energy: -10088.7408995759 LBFGS step = 0.000538572 Function value and RMS = -10088.7408995759 0.0005120610 after 5 LBFGS steps Proposed step size: 0.0016103291 New energy: -10088.7409008462 LBFGS step = 0.001610329 Function value and RMS = -10088.7409008462 0.0006787094 after 6 LBFGS steps Proposed step size: 0.0010426066 New energy: -10088.7409014702 LBFGS step = 0.001042607 Function value and RMS = -10088.7409014702 0.0006993042 after 7 LBFGS steps Proposed step size: 0.0004223811 New energy: -10088.7409019424 LBFGS step = 0.000422381 Function value and RMS = -10088.7409019424 0.0005437092 after 8 LBFGS steps Proposed step size: 0.0025702754 New energy: -10088.7409036132 LBFGS step = 0.002570275 Function value and RMS = -10088.7409036132 0.0005786288 after 9 LBFGS steps Proposed step size: 0.0011819756 New energy: -10088.7409040844 LBFGS step = 0.001181976 Function value and RMS = -10088.7409040844 0.0008658091 after 10 LBFGS steps Proposed step size: 0.0002122258 New energy: -10088.7409046618 LBFGS step = 0.000212226 Function value and RMS = -10088.7409046618 0.0005666154 after 11 LBFGS steps Proposed step size: 0.0012984989 New energy: -10088.7409059899 LBFGS step = 0.001298499 Function value and RMS = -10088.7409059899 0.0004509798 after 12 LBFGS steps Proposed step size: 0.0010017289 New energy: -10088.7409066688 LBFGS step = 0.001001729 Function value and RMS = -10088.7409066688 0.0005096029 after 13 LBFGS steps Proposed step size: 0.0029613472 New energy: -10088.7409083489 LBFGS step = 0.002961347 Function value and RMS = -10088.7409083489 0.0008859996 after 14 LBFGS steps Proposed step size: 0.0034610957 New energy: -10088.7409091508 LBFGS step = 0.003461096 Function value and RMS = -10088.7409091508 0.0011071062 after 15 LBFGS steps Proposed step size: 0.0008149653 New energy: -10088.7409104928 LBFGS step = 0.000814965 Function value and RMS = -10088.7409104928 0.0004114277 after 16 LBFGS steps Proposed step size: 0.0001903735 New energy: -10088.7409110814 LBFGS step = 0.000190373 Function value and RMS = -10088.7409110814 0.0003938277 after 17 LBFGS steps Proposed step size: 0.0004920913 New energy: -10088.7409118535 LBFGS step = 0.000492091 Function value and RMS = -10088.7409118535 0.0005710401 after 18 LBFGS steps Proposed step size: 0.0017573968 New energy: -10088.7409128286 LBFGS step = 0.001757397 Function value and RMS = -10088.7409128286 0.0010504995 after 19 LBFGS steps Proposed step size: 0.0014098555 New energy: -10088.7409141343 LBFGS step = 0.001409856 Function value and RMS = -10088.7409141343 0.0005675211 after 20 LBFGS steps Proposed step size: 0.0018846918 New energy: -10088.7409152081 LBFGS step = 0.001884692 Function value and RMS = -10088.7409152081 0.0004908083 after 21 LBFGS steps Proposed step size: 0.0017892503 New energy: -10088.7409161916 LBFGS step = 0.001789250 Function value and RMS = -10088.7409161916 0.0006010671 after 22 LBFGS steps Proposed step size: 0.0030305214 New energy: -10088.7409173334 LBFGS step = 0.003030521 Function value and RMS = -10088.7409173334 0.0011693148 after 23 LBFGS steps Proposed step size: 0.0008530064 New energy: -10088.7409186745 LBFGS step = 0.000853006 Function value and RMS = -10088.7409186745 0.0005587884 after 24 LBFGS steps Proposed step size: 0.0000848329 New energy: -10088.7409195239 LBFGS step = 0.000084833 Function value and RMS = -10088.7409195239 0.0004616958 after 25 LBFGS steps Proposed step size: 0.0005663684 New energy: -10088.7409204906 LBFGS step = 0.000566368 Function value and RMS = -10088.7409204906 0.0005369373 after 26 LBFGS steps Proposed step size: 0.0017631944 New energy: -10088.7409215998 LBFGS step = 0.001763194 Function value and RMS = -10088.7409215998 0.0008527235 after 27 LBFGS steps Proposed step size: 0.0023490371 New energy: -10088.7409228850 LBFGS step = 0.002349037 Function value and RMS = -10088.7409228850 0.0006194589 after 28 LBFGS steps Proposed step size: 0.0013353621 New energy: -10088.7409238433 LBFGS step = 0.001335362 Function value and RMS = -10088.7409238433 0.0004542576 after 29 LBFGS steps Proposed step size: 0.0022248153 New energy: -10088.7409248538 LBFGS step = 0.002224815 Function value and RMS = -10088.7409248538 0.0006261991 after 30 LBFGS steps Proposed step size: 0.0011424700 New energy: -10088.7409257814 LBFGS step = 0.001142470 Function value and RMS = -10088.7409257814 0.0006834734 after 31 LBFGS steps Proposed step size: 0.0011894727 New energy: -10088.7409269279 LBFGS step = 0.001189473 Function value and RMS = -10088.7409269279 0.0006183830 after 32 LBFGS steps Proposed step size: 0.0026964808 New energy: -10088.7409280092 LBFGS step = 0.002696481 Function value and RMS = -10088.7409280092 0.0011940669 after 33 LBFGS steps Proposed step size: 0.0005702101 New energy: -10088.7409292944 LBFGS step = 0.000570210 Function value and RMS = -10088.7409292944 0.0005465925 after 34 LBFGS steps Proposed step size: 0.0002214943 New energy: -10088.7409298746 LBFGS step = 0.000221494 Function value and RMS = -10088.7409298746 0.0005033672 after 35 LBFGS steps Proposed step size: 0.0016280853 New energy: -10088.7409313601 LBFGS step = 0.001628085 Function value and RMS = -10088.7409313601 0.0005816731 after 36 LBFGS steps Proposed step size: 0.0022982548 New energy: -10088.7409318564 LBFGS step = 0.002298255 Function value and RMS = -10088.7409318564 0.0012559034 after 37 LBFGS steps Proposed step size: 0.0008834169 New energy: -10088.7409330858 LBFGS step = 0.000883417 Function value and RMS = -10088.7409330858 0.0005840806 after 38 LBFGS steps Proposed step size: 0.0013021200 New energy: -10088.7409339026 LBFGS step = 0.001302120 Function value and RMS = -10088.7409339026 0.0004107315 after 39 LBFGS steps Proposed step size: 0.0012494902 New energy: -10088.7409347314 LBFGS step = 0.001249490 Function value and RMS = -10088.7409347314 0.0005104606 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0016071937 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005105 Beginning of optimization cycle 57. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83894 -7.79655 -7.88133 -10088.740938640200 -10088.740938661620 -10088.740934731439 Predicted gradient component = 0.0000107102 Function value and RMS = -7.7965518605 0.0044237872 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2866941798 ,factor on device: 0.2866941798 ,G norm: 0.2866941798 Proposed step size: 0.0286694180 D,D2,D3,E+,E-,E = -7.64988 -7.64306 -7.65671 -10088.740938527510 -10088.740938585252 -10088.740934731439 Predicted gradient component = 0.0000288710 New energy: -7.6430609780 Function increased from -7.7965518605 to -7.6430609780 - reducing step size to 0.0008219355 D,D2,D3,E+,E-,E = -7.81380 -7.79523 -7.83236 -10088.740938640200 -10088.740938636474 -10088.740934731439 Predicted gradient component = -0.0000018626 New energy: -7.7952289790 Function increased from -7.7965518605 to -7.7952289790 - reducing step size to 0.0000821936 D,D2,D3,E+,E-,E = -7.79610 -7.79656 -7.79564 -10088.740938609466 -10088.740938649513 -10088.740934731439 Predicted gradient component = 0.0000200234 New energy: -7.7965598285 LBFGS step = 0.000082194 Function value and RMS = -7.7965598285 0.0015487100 after 1 LBFGS steps Eigenvalue % change = 0.000102199 Proposed step size: 0.000020409 D,D2,D3,E+,E-,E = -7.76816 -7.79656 -7.73976 -10088.740938589908 -10088.740938641131 -10088.740934731439 Predicted gradient component = 0.0000256114 New energy: -7.7965609188 LBFGS step = 0.000020409 Function value and RMS = -7.7965609188 0.0002672635 after 2 LBFGS steps Eigenvalue % change = 0.000013985 Diagonal inverse Hessian elements = 0.0002100993 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796561 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.796561 -0.000000 0.500000 0.000137 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7409347193 0.0005104606 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0017645486 New energy: -10088.7409360297 LBFGS step = 0.001764549 Function value and RMS = -10088.7409360297 0.0005683238 after 1 LBFGS steps Proposed step size: 0.0047831787 New energy: -10088.7409345554 LBFGS step = 0.004783179 Function value and RMS = -10088.7409345554 0.0024309820 after 2 LBFGS steps Proposed step size: 0.0012709294 New energy: -10088.7409382863 LBFGS step = 0.001270929 Function value and RMS = -10088.7409382863 0.0004931097 after 3 LBFGS steps Proposed step size: 0.0000879430 New energy: -10088.7409389121 LBFGS step = 0.000087943 Function value and RMS = -10088.7409389121 0.0003959309 after 4 LBFGS steps Proposed step size: 0.0010814381 New energy: -10088.7409402309 LBFGS step = 0.001081438 Function value and RMS = -10088.7409402309 0.0005322108 after 5 LBFGS steps Proposed step size: 0.0020541992 New energy: -10088.7409416717 LBFGS step = 0.002054199 Function value and RMS = -10088.7409416717 0.0008444071 after 6 LBFGS steps Proposed step size: 0.0039585173 New energy: -10088.7409433387 LBFGS step = 0.003958517 Function value and RMS = -10088.7409433387 0.0007281568 after 7 LBFGS steps Proposed step size: 0.0013451751 New energy: -10088.7409446146 LBFGS step = 0.001345175 Function value and RMS = -10088.7409446146 0.0004869457 after 8 LBFGS steps Proposed step size: 0.0018273224 New energy: -10088.7409459911 LBFGS step = 0.001827322 Function value and RMS = -10088.7409459911 0.0006300276 after 9 LBFGS steps Proposed step size: 0.0014100345 New energy: -10088.7409469038 LBFGS step = 0.001410034 Function value and RMS = -10088.7409469038 0.0007983816 after 10 LBFGS steps Proposed step size: 0.0010306098 New energy: -10088.7409480363 LBFGS step = 0.001030610 Function value and RMS = -10088.7409480363 0.0005862504 after 11 LBFGS steps Proposed step size: 0.0023930348 New energy: -10088.7409496391 LBFGS step = 0.002393035 Function value and RMS = -10088.7409496391 0.0007879981 after 12 LBFGS steps Proposed step size: 0.0017131837 New energy: -10088.7409504550 LBFGS step = 0.001713184 Function value and RMS = -10088.7409504550 0.0008617996 after 13 LBFGS steps Proposed step size: 0.0000996894 New energy: -10088.7409511786 LBFGS step = 0.000099689 Function value and RMS = -10088.7409511786 0.0005635980 after 14 LBFGS steps Proposed step size: 0.0015881643 New energy: -10088.7409527609 LBFGS step = 0.001588164 Function value and RMS = -10088.7409527609 0.0004777090 after 15 LBFGS steps Proposed step size: 0.0015266646 New energy: -10088.7409535935 LBFGS step = 0.001526665 Function value and RMS = -10088.7409535935 0.0005612407 after 16 LBFGS steps Proposed step size: 0.0041768674 New energy: -10088.7409537649 LBFGS step = 0.004176867 Function value and RMS = -10088.7409537649 0.0018600073 after 17 LBFGS steps Proposed step size: 0.0006613430 New energy: -10088.7409561230 LBFGS step = 0.000661343 Function value and RMS = -10088.7409561230 0.0005199130 after 18 LBFGS steps Proposed step size: 0.0001196404 New energy: -10088.7409567935 LBFGS step = 0.000119640 Function value and RMS = -10088.7409567935 0.0004113029 after 19 LBFGS steps Proposed step size: 0.0009523193 New energy: -10088.7409579055 LBFGS step = 0.000952319 Function value and RMS = -10088.7409579055 0.0005490410 after 20 LBFGS steps Proposed step size: 0.0019543615 New energy: -10088.7409592913 LBFGS step = 0.001954361 Function value and RMS = -10088.7409592913 0.0007204937 after 21 LBFGS steps Proposed step size: 0.0039205703 New energy: -10088.7409601770 LBFGS step = 0.003920570 Function value and RMS = -10088.7409601770 0.0010965341 after 22 LBFGS steps Proposed step size: 0.0001250399 New energy: -10088.7409615582 LBFGS step = 0.000125040 Function value and RMS = -10088.7409615582 0.0004425405 after 23 LBFGS steps Proposed step size: 0.0003509006 New energy: -10088.7409622269 LBFGS step = 0.000350901 Function value and RMS = -10088.7409622269 0.0004902382 after 24 LBFGS steps Proposed step size: 0.0011108277 New energy: -10088.7409633314 LBFGS step = 0.001110828 Function value and RMS = -10088.7409633314 0.0006179526 after 25 LBFGS steps Proposed step size: 0.0026806630 New energy: -10088.7409636704 LBFGS step = 0.002680663 Function value and RMS = -10088.7409636704 0.0016073909 after 26 LBFGS steps Proposed step size: 0.0007836006 New energy: -10088.7409653431 LBFGS step = 0.000783601 Function value and RMS = -10088.7409653431 0.0005342895 after 27 LBFGS steps Proposed step size: 0.0005938979 New energy: -10088.7409659289 LBFGS step = 0.000593898 Function value and RMS = -10088.7409659289 0.0003842163 after 28 LBFGS steps Proposed step size: 0.0011560377 New energy: -10088.7409666628 LBFGS step = 0.001156038 Function value and RMS = -10088.7409666628 0.0005111527 after 29 LBFGS steps Proposed step size: 0.0016238903 New energy: -10088.7409678213 LBFGS step = 0.001623890 Function value and RMS = -10088.7409678213 0.0006181256 after 30 LBFGS steps Proposed step size: 0.0035605352 New energy: -10088.7409683531 LBFGS step = 0.003560535 Function value and RMS = -10088.7409683531 0.0017150857 after 31 LBFGS steps Proposed step size: 0.0007432274 New energy: -10088.7409703713 LBFGS step = 0.000743227 Function value and RMS = -10088.7409703713 0.0005769948 after 32 LBFGS steps Proposed step size: 0.0001443244 New energy: -10088.7409711173 LBFGS step = 0.000144324 Function value and RMS = -10088.7409711173 0.0004116694 after 33 LBFGS steps Proposed step size: 0.0008278019 New energy: -10088.7409721473 LBFGS step = 0.000827802 Function value and RMS = -10088.7409721473 0.0005693967 after 34 LBFGS steps Proposed step size: 0.0016669344 New energy: -10088.7409734186 LBFGS step = 0.001666934 Function value and RMS = -10088.7409734186 0.0006728096 after 35 LBFGS steps Proposed step size: 0.0046048719 New energy: -10088.7409728589 LBFGS step = 0.004604872 Function value and RMS = -10088.7409728589 0.0022389105 after 36 LBFGS steps Proposed step size: 0.0001329353 New energy: -10088.7409760952 LBFGS step = 0.000132935 Function value and RMS = -10088.7409760952 0.0005355941 after 37 LBFGS steps Proposed step size: 0.0003851330 New energy: -10088.7409767061 LBFGS step = 0.000385133 Function value and RMS = -10088.7409767061 0.0003825393 after 38 LBFGS steps Proposed step size: 0.0014557004 New energy: -10088.7409777297 LBFGS step = 0.001455700 Function value and RMS = -10088.7409777297 0.0005154898 after 39 LBFGS steps Proposed step size: 0.0017114020 New energy: -10088.7409788836 LBFGS step = 0.001711402 Function value and RMS = -10088.7409788836 0.0006249404 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014601299 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0006249 Beginning of optimization cycle 58. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.69738 -7.79583 -7.59893 -10088.740982710384 -10088.740982754156 -10088.740978883579 Predicted gradient component = 0.0000218861 Function value and RMS = -7.7958290893 0.0032771492 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2123835417 ,factor on device: 0.2123835417 ,G norm: 0.2123835417 Proposed step size: 0.0212383542 D,D2,D3,E+,E-,E = -7.69179 -7.75294 -7.63065 -10088.740982724354 -10088.740982734598 -10088.740978883579 Predicted gradient component = 0.0000051223 New energy: -7.7529409444 Function increased from -7.7958290893 to -7.7529409444 - reducing step size to 0.0004510677 D,D2,D3,E+,E-,E = -7.68993 -7.79549 -7.58437 -10088.740982734598 -10088.740982722491 -10088.740978883579 Predicted gradient component = -0.0000060536 New energy: -7.7954863640 LBFGS step = 0.000451068 Function value and RMS = -7.7954863640 0.0276162621 after 1 LBFGS steps Eigenvalue % change = 0.004396459 Proposed step size: 0.000399415 D,D2,D3,E+,E-,E = -7.70483 -7.79583 -7.61383 -10088.740982713178 -10088.740982758813 -10088.740978883579 Predicted gradient component = 0.0000228174 New energy: -7.7958347403 LBFGS step = 0.000399415 Function value and RMS = -7.7958347403 0.0005474479 after 2 LBFGS steps Eigenvalue % change = 0.004468749 Proposed step size: 0.000007930 D,D2,D3,E+,E-,E = -7.68248 -7.79583 -7.56912 -10088.740982698277 -10088.740982751362 -10088.740978883579 Predicted gradient component = 0.0000265427 New energy: -7.7958349850 LBFGS step = 0.000007930 Function value and RMS = -7.7958349850 0.0004501989 after 3 LBFGS steps Eigenvalue % change = 0.000003138 Proposed step size: 0.000054253 D,D2,D3,E+,E-,E = -7.71135 -7.79584 -7.62687 -10088.740982697345 -10088.740982781164 -10088.740978883579 Predicted gradient component = 0.0000419095 New energy: -7.7958356021 LBFGS step = 0.000054253 Function value and RMS = -7.7958356021 0.0007993179 after 4 LBFGS steps Eigenvalue % change = 0.000007916 Proposed step size: 0.000028433 D,D2,D3,E+,E-,E = -7.71042 -7.79584 -7.62500 -10088.740982736461 -10088.740982741117 -10088.740978883579 Predicted gradient component = 0.0000023283 New energy: -7.7958355536 LBFGS step = 0.000028433 Function value and RMS = -7.7958355536 0.0010652064 after 5 LBFGS steps Eigenvalue % change = 0.000000622 Proposed step size: 0.000017799 D,D2,D3,E+,E-,E = -7.66478 -7.79584 -7.53373 -10088.740982692689 -10088.740982739255 -10088.740978883579 Predicted gradient component = 0.0000232831 New energy: -7.7958359031 LBFGS step = 0.000017799 Function value and RMS = -7.7958359031 0.0002528988 after 6 LBFGS steps Eigenvalue % change = 0.000004483 Diagonal inverse Hessian elements = 0.0001716353 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.795836 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.795836 -0.000000 0.500000 0.000368 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7409788808 0.0006249404 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0045654453 New energy: -10088.7409789683 LBFGS step = 0.004565445 Function value and RMS = -10088.7409789683 0.0017281191 after 1 LBFGS steps Proposed step size: 0.0004414232 New energy: -10088.7409812715 LBFGS step = 0.000441423 Function value and RMS = -10088.7409812715 0.0004838196 after 2 LBFGS steps Proposed step size: 0.0000585558 New energy: -10088.7409818890 LBFGS step = 0.000058556 Function value and RMS = -10088.7409818890 0.0004367227 after 3 LBFGS steps Proposed step size: 0.0009499294 New energy: -10088.7409830382 LBFGS step = 0.000949929 Function value and RMS = -10088.7409830382 0.0006036289 after 4 LBFGS steps Proposed step size: 0.0022086060 New energy: -10088.7409844957 LBFGS step = 0.002208606 Function value and RMS = -10088.7409844957 0.0008580713 after 5 LBFGS steps Proposed step size: 0.0041545219 New energy: -10088.7409859253 LBFGS step = 0.004154522 Function value and RMS = -10088.7409859253 0.0008285996 after 6 LBFGS steps Proposed step size: 0.0008143834 New energy: -10088.7409871817 LBFGS step = 0.000814383 Function value and RMS = -10088.7409871817 0.0004480372 after 7 LBFGS steps Proposed step size: 0.0012902028 New energy: -10088.7409882136 LBFGS step = 0.001290203 Function value and RMS = -10088.7409882136 0.0005720396 after 8 LBFGS steps Proposed step size: 0.0013218913 New energy: -10088.7409891402 LBFGS step = 0.001321891 Function value and RMS = -10088.7409891402 0.0006704081 after 9 LBFGS steps Proposed step size: 0.0036887002 New energy: -10088.7409905577 LBFGS step = 0.003688700 Function value and RMS = -10088.7409905577 0.0010425742 after 10 LBFGS steps Proposed step size: 0.0009191100 New energy: -10088.7409919538 LBFGS step = 0.000919110 Function value and RMS = -10088.7409919538 0.0005412625 after 11 LBFGS steps Proposed step size: 0.0004586430 New energy: -10088.7409928897 LBFGS step = 0.000458643 Function value and RMS = -10088.7409928897 0.0005577732 after 12 LBFGS steps Proposed step size: 0.0012051690 New energy: -10088.7409940315 LBFGS step = 0.001205169 Function value and RMS = -10088.7409940315 0.0006645705 after 13 LBFGS steps Proposed step size: 0.0033854359 New energy: -10088.7409949368 LBFGS step = 0.003385436 Function value and RMS = -10088.7409949368 0.0014371218 after 14 LBFGS steps Proposed step size: 0.0008050511 New energy: -10088.7409964791 LBFGS step = 0.000805051 Function value and RMS = -10088.7409964791 0.0006064780 after 15 LBFGS steps Proposed step size: 0.0012131258 New energy: -10088.7409973890 LBFGS step = 0.001213126 Function value and RMS = -10088.7409973890 0.0004625282 after 16 LBFGS steps Proposed step size: 0.0014897744 New energy: -10088.7409982271 LBFGS step = 0.001489774 Function value and RMS = -10088.7409982271 0.0005767328 after 17 LBFGS steps Proposed step size: 0.0023828107 New energy: -10088.7409997322 LBFGS step = 0.002382811 Function value and RMS = -10088.7409997322 0.0006723296 after 18 LBFGS steps Proposed step size: 0.0050162633 New energy: -10088.7409991575 LBFGS step = 0.005016263 Function value and RMS = -10088.7409991575 0.0019327299 after 19 LBFGS steps Proposed step size: 0.0012299621 New energy: -10088.7410019003 LBFGS step = 0.001229962 Function value and RMS = -10088.7410019003 0.0004572165 after 20 LBFGS steps Proposed step size: 0.0002669461 New energy: -10088.7410023296 LBFGS step = 0.000266946 Function value and RMS = -10088.7410023296 0.0003915571 after 21 LBFGS steps Proposed step size: 0.0006959591 New energy: -10088.7410035124 LBFGS step = 0.000695959 Function value and RMS = -10088.7410035124 0.0005589980 after 22 LBFGS steps Proposed step size: 0.0017960249 New energy: -10088.7410048330 LBFGS step = 0.001796025 Function value and RMS = -10088.7410048330 0.0008350614 after 23 LBFGS steps Proposed step size: 0.0033799735 New energy: -10088.7410061639 LBFGS step = 0.003379974 Function value and RMS = -10088.7410061639 0.0006528709 after 24 LBFGS steps Proposed step size: 0.0018166562 New energy: -10088.7410072833 LBFGS step = 0.001816656 Function value and RMS = -10088.7410072833 0.0004801496 after 25 LBFGS steps Proposed step size: 0.0027627190 New energy: -10088.7410087064 LBFGS step = 0.002762719 Function value and RMS = -10088.7410087064 0.0008051890 after 26 LBFGS steps Proposed step size: 0.0013399432 New energy: -10088.7410098072 LBFGS step = 0.001339943 Function value and RMS = -10088.7410098072 0.0007115990 after 27 LBFGS steps Proposed step size: 0.0010195536 New energy: -10088.7410109211 LBFGS step = 0.001019554 Function value and RMS = -10088.7410109211 0.0006206016 after 28 LBFGS steps Proposed step size: 0.0021040857 New energy: -10088.7410128005 LBFGS step = 0.002104086 Function value and RMS = -10088.7410128005 0.0008699940 after 29 LBFGS steps Proposed step size: 0.0021569215 New energy: -10088.7410139348 LBFGS step = 0.002156921 Function value and RMS = -10088.7410139348 0.0009602280 after 30 LBFGS steps Proposed step size: 0.0003732061 New energy: -10088.7410148513 LBFGS step = 0.000373206 Function value and RMS = -10088.7410148513 0.0006358613 after 31 LBFGS steps Proposed step size: 0.0021560042 New energy: -10088.7410167493 LBFGS step = 0.002156004 Function value and RMS = -10088.7410167493 0.0005229693 after 32 LBFGS steps Proposed step size: 0.0017395729 New energy: -10088.7410176881 LBFGS step = 0.001739573 Function value and RMS = -10088.7410176881 0.0006466648 after 33 LBFGS steps Proposed step size: 0.0040425423 New energy: -10088.7410194697 LBFGS step = 0.004042542 Function value and RMS = -10088.7410194697 0.0006691521 after 34 LBFGS steps Proposed step size: 0.0020980484 New energy: -10088.7410208154 LBFGS step = 0.002098048 Function value and RMS = -10088.7410208154 0.0008948940 after 35 LBFGS steps Proposed step size: 0.0007522831 New energy: -10088.7410220699 LBFGS step = 0.000752283 Function value and RMS = -10088.7410220699 0.0005766519 after 36 LBFGS steps Proposed step size: 0.0003446336 New energy: -10088.7410232993 LBFGS step = 0.000344634 Function value and RMS = -10088.7410232993 0.0005250400 after 37 LBFGS steps Proposed step size: 0.0009319317 New energy: -10088.7410243070 LBFGS step = 0.000931932 Function value and RMS = -10088.7410243070 0.0007344427 after 38 LBFGS steps Proposed step size: 0.0019078895 New energy: -10088.7410255503 LBFGS step = 0.001907890 Function value and RMS = -10088.7410255503 0.0005676923 after 39 LBFGS steps Proposed step size: 0.0024313925 New energy: -10088.7410268923 LBFGS step = 0.002431393 Function value and RMS = -10088.7410268923 0.0005247916 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0011536004 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005248 Beginning of optimization cycle 59. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78772 -7.79528 -7.78016 -10088.741030759178 -10088.741030813195 -10088.741026892327 Predicted gradient component = 0.0000270084 Function value and RMS = -7.7952755453 0.0024105203 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1562195720 ,factor on device: 0.1562195720 ,G norm: 0.1562195720 Proposed step size: 0.0156219572 D,D2,D3,E+,E-,E = -7.76816 -7.78307 -7.75326 -10088.741030763835 -10088.741030788980 -10088.741026892327 Predicted gradient component = 0.0000125729 New energy: -7.7830655047 Function increased from -7.7952755453 to -7.7830655047 - reducing step size to 0.0002440455 D,D2,D3,E+,E-,E = -7.76071 -7.79519 -7.72623 -10088.741030754521 -10088.741030790843 -10088.741026892327 Predicted gradient component = 0.0000181608 New energy: -7.7951877799 LBFGS step = 0.000244046 Function value and RMS = -7.7951877799 0.0142788860 after 1 LBFGS steps Eigenvalue % change = 0.001125893 Proposed step size: 0.000204472 D,D2,D3,E+,E-,E = -7.78958 -7.79528 -7.78389 -10088.741030768491 -10088.741030805744 -10088.741026892327 Predicted gradient component = 0.0000186265 New energy: -7.7952788305 LBFGS step = 0.000204472 Function value and RMS = -7.7952788305 0.0005360246 after 2 LBFGS steps Eigenvalue % change = 0.001168022 Proposed step size: 0.000007760 D,D2,D3,E+,E-,E = -7.78772 -7.79528 -7.78016 -10088.741030769423 -10088.741030802950 -10088.741026892327 Predicted gradient component = 0.0000167638 New energy: -7.7952790590 LBFGS step = 0.000007760 Function value and RMS = -7.7952790590 0.0004471697 after 3 LBFGS steps Eigenvalue % change = 0.000002932 Proposed step size: 0.000059187 D,D2,D3,E+,E-,E = -7.82218 -7.79528 -7.84908 -10088.741030776873 -10088.741030829959 -10088.741026892327 Predicted gradient component = 0.0000265427 New energy: -7.7952798341 LBFGS step = 0.000059187 Function value and RMS = -7.7952798341 0.0006516113 after 4 LBFGS steps Eigenvalue % change = 0.000009943 Proposed step size: 0.000040417 D,D2,D3,E+,E-,E = -7.78679 -7.79528 -7.77830 -10088.741030775942 -10088.741030795500 -10088.741026892327 Predicted gradient component = 0.0000097789 New energy: -7.7952794204 LBFGS step = 0.000040417 Function value and RMS = -7.7952794204 0.0014847711 after 5 LBFGS steps Eigenvalue % change = 0.000005307 Proposed step size: 0.000025156 D,D2,D3,E+,E-,E = -7.82870 -7.79528 -7.86212 -10088.741030779667 -10088.741030833684 -10088.741026892327 Predicted gradient component = 0.0000270084 New energy: -7.7952800634 LBFGS step = 0.000025156 Function value and RMS = -7.7952800634 0.0002612143 after 6 LBFGS steps Eigenvalue % change = 0.000008248 Diagonal inverse Hessian elements = 0.0001682418 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.795280 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.795280 0.000000 0.500000 0.000200 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7410269286 0.0005247916 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0031732482 New energy: -10088.7410275079 LBFGS step = 0.003173248 Function value and RMS = -10088.7410275079 0.0011367125 after 1 LBFGS steps Proposed step size: 0.0001431079 New energy: -10088.7410286888 LBFGS step = 0.000143108 Function value and RMS = -10088.7410286888 0.0005133570 after 2 LBFGS steps Proposed step size: 0.0001597627 New energy: -10088.7410295410 LBFGS step = 0.000159763 Function value and RMS = -10088.7410295410 0.0004696241 after 3 LBFGS steps Proposed step size: 0.0008002543 New energy: -10088.7410305003 LBFGS step = 0.000800254 Function value and RMS = -10088.7410305003 0.0005789561 after 4 LBFGS steps Proposed step size: 0.0020952829 New energy: -10088.7410319429 LBFGS step = 0.002095283 Function value and RMS = -10088.7410319429 0.0008476103 after 5 LBFGS steps Proposed step size: 0.0033489102 New energy: -10088.7410332933 LBFGS step = 0.003348910 Function value and RMS = -10088.7410332933 0.0006932672 after 6 LBFGS steps Proposed step size: 0.0007770458 New energy: -10088.7410343746 LBFGS step = 0.000777046 Function value and RMS = -10088.7410343746 0.0004210288 after 7 LBFGS steps Proposed step size: 0.0013450556 New energy: -10088.7410353301 LBFGS step = 0.001345056 Function value and RMS = -10088.7410353301 0.0005516242 after 8 LBFGS steps Proposed step size: 0.0014989773 New energy: -10088.7410362605 LBFGS step = 0.001498977 Function value and RMS = -10088.7410362605 0.0007793574 after 9 LBFGS steps Proposed step size: 0.0020793085 New energy: -10088.7410375597 LBFGS step = 0.002079309 Function value and RMS = -10088.7410375597 0.0005976083 after 10 LBFGS steps Proposed step size: 0.0030265983 New energy: -10088.7410391560 LBFGS step = 0.003026598 Function value and RMS = -10088.7410391560 0.0008283343 after 11 LBFGS steps Proposed step size: 0.0026863597 New energy: -10088.7410403760 LBFGS step = 0.002686360 Function value and RMS = -10088.7410403760 0.0006781149 after 12 LBFGS steps Proposed step size: 0.0000481044 New energy: -10088.7410410699 LBFGS step = 0.000048104 Function value and RMS = -10088.7410410699 0.0005116948 after 13 LBFGS steps Proposed step size: 0.0009796997 New energy: -10088.7410426447 LBFGS step = 0.000979700 Function value and RMS = -10088.7410426447 0.0005577757 after 14 LBFGS steps Proposed step size: 0.0020091981 New energy: -10088.7410432957 LBFGS step = 0.002009198 Function value and RMS = -10088.7410432957 0.0009461002 after 15 LBFGS steps Proposed step size: 0.0008500382 New energy: -10088.7410440138 LBFGS step = 0.000850038 Function value and RMS = -10088.7410440138 0.0005544663 after 16 LBFGS steps Proposed step size: 0.0023661665 New energy: -10088.7410452049 LBFGS step = 0.002366167 Function value and RMS = -10088.7410452049 0.0004409952 after 17 LBFGS steps Proposed step size: 0.0015096311 New energy: -10088.7410459453 LBFGS step = 0.001509631 Function value and RMS = -10088.7410459453 0.0005005388 after 18 LBFGS steps Proposed step size: 0.0030156231 New energy: -10088.7410465777 LBFGS step = 0.003015623 Function value and RMS = -10088.7410465777 0.0014259718 after 19 LBFGS steps Proposed step size: 0.0006404178 New energy: -10088.7410480380 LBFGS step = 0.000640418 Function value and RMS = -10088.7410480380 0.0004547942 after 20 LBFGS steps Proposed step size: 0.0002240632 New energy: -10088.7410485251 LBFGS step = 0.000224063 Function value and RMS = -10088.7410485251 0.0003622509 after 21 LBFGS steps Proposed step size: 0.0004010031 New energy: -10088.7410494499 LBFGS step = 0.000401003 Function value and RMS = -10088.7410494499 0.0004891490 after 22 LBFGS steps Proposed step size: 0.0014750703 New energy: -10088.7410505004 LBFGS step = 0.001475070 Function value and RMS = -10088.7410505004 0.0006655616 after 23 LBFGS steps Proposed step size: 0.0032413963 New energy: -10088.7410514941 LBFGS step = 0.003241396 Function value and RMS = -10088.7410514941 0.0008593836 after 24 LBFGS steps Proposed step size: 0.0008505427 New energy: -10088.7410524013 LBFGS step = 0.000850543 Function value and RMS = -10088.7410524013 0.0003898781 after 25 LBFGS steps Proposed step size: 0.0007913166 New energy: -10088.7410531174 LBFGS step = 0.000791317 Function value and RMS = -10088.7410531174 0.0004439767 after 26 LBFGS steps Proposed step size: 0.0009675760 New energy: -10088.7410538727 LBFGS step = 0.000967576 Function value and RMS = -10088.7410538727 0.0005238137 after 27 LBFGS steps Proposed step size: 0.0026762364 New energy: -10088.7410539947 LBFGS step = 0.002676236 Function value and RMS = -10088.7410539947 0.0015005640 after 28 LBFGS steps Proposed step size: 0.0000768871 New energy: -10088.7410556572 LBFGS step = 0.000076887 Function value and RMS = -10088.7410556572 0.0004350233 after 29 LBFGS steps Proposed step size: 0.0001176385 New energy: -10088.7410561182 LBFGS step = 0.000117639 Function value and RMS = -10088.7410561182 0.0003533862 after 30 LBFGS steps Proposed step size: 0.0008326805 New energy: -10088.7410567999 LBFGS step = 0.000832681 Function value and RMS = -10088.7410567999 0.0004662507 after 31 LBFGS steps Proposed step size: 0.0016456303 New energy: -10088.7410577545 LBFGS step = 0.001645630 Function value and RMS = -10088.7410577545 0.0006072860 after 32 LBFGS steps Proposed step size: 0.0035716419 New energy: -10088.7410584548 LBFGS step = 0.003571642 Function value and RMS = -10088.7410584548 0.0010525700 after 33 LBFGS steps Proposed step size: 0.0000577774 New energy: -10088.7410596246 LBFGS step = 0.000057777 Function value and RMS = -10088.7410596246 0.0003907952 after 34 LBFGS steps Proposed step size: 0.0001637629 New energy: -10088.7410600381 LBFGS step = 0.000163763 Function value and RMS = -10088.7410600381 0.0004060135 after 35 LBFGS steps Proposed step size: 0.0007757986 New energy: -10088.7410608707 LBFGS step = 0.000775799 Function value and RMS = -10088.7410608707 0.0005354916 after 36 LBFGS steps Proposed step size: 0.0021061631 New energy: -10088.7410616633 LBFGS step = 0.002106163 Function value and RMS = -10088.7410616633 0.0011559322 after 37 LBFGS steps Proposed step size: 0.0012000645 New energy: -10088.7410628069 LBFGS step = 0.001200064 Function value and RMS = -10088.7410628069 0.0005207414 after 38 LBFGS steps Proposed step size: 0.0010083684 New energy: -10088.7410636088 LBFGS step = 0.001008368 Function value and RMS = -10088.7410636088 0.0003969828 after 39 LBFGS steps Proposed step size: 0.0012067205 New energy: -10088.7410642607 LBFGS step = 0.001206721 Function value and RMS = -10088.7410642607 0.0004789916 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0012209665 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004790 Beginning of optimization cycle 60. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72811 -7.79783 -7.65840 -10088.741068123840 -10088.741068125702 -10088.741064260714 Predicted gradient component = 0.0000009313 Function value and RMS = -7.7978325257 0.0085728954 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.5555871185 ,factor on device: 0.5555871185 ,G norm: 0.5555871185 Proposed step size: 0.0555587119 D,D2,D3,E+,E-,E = -5.58235 -5.66455 -5.50014 -10088.741066994146 -10088.741067109630 -10088.741064260714 Predicted gradient component = 0.0000577420 New energy: -5.6645531725 Function increased from -7.7978325257 to -5.6645531725 - reducing step size to 0.0030867705 D,D2,D3,E+,E-,E = -7.69086 -7.77802 -7.60370 -10088.741068088450 -10088.741068123840 -10088.741064260714 Predicted gradient component = 0.0000176951 New energy: -7.7780230614 Function increased from -7.7978325257 to -7.7780230614 - reducing step size to 0.0003086770 D,D2,D3,E+,E-,E = -7.70669 -7.79779 -7.61560 -10088.741068092175 -10088.741068135947 -10088.741064260714 Predicted gradient component = 0.0000218861 New energy: -7.7977887473 LBFGS step = 0.000308677 Function value and RMS = -7.7977887473 0.0132803224 after 1 LBFGS steps Eigenvalue % change = 0.000561420 Proposed step size: 0.000184177 D,D2,D3,E+,E-,E = -7.68621 -7.79787 -7.57454 -10088.741068079136 -10088.741068128496 -10088.741064260714 Predicted gradient component = 0.0000246800 New energy: -7.7978675902 LBFGS step = 0.000184177 Function value and RMS = -7.7978675902 0.0007016122 after 2 LBFGS steps Eigenvalue % change = 0.001011082 Proposed step size: 0.000009873 D,D2,D3,E+,E-,E = -7.67969 -7.79787 -7.56150 -10088.741068072617 -10088.741068128496 -10088.741064260714 Predicted gradient component = 0.0000279397 New energy: -7.7978680202 LBFGS step = 0.000009873 Function value and RMS = -7.7978680202 0.0005620798 after 3 LBFGS steps Eigenvalue % change = 0.000005514 Proposed step size: 0.000056926 D,D2,D3,E+,E-,E = -7.70669 -7.79787 -7.61552 -10088.741068086587 -10088.741068141535 -10088.741064260714 Predicted gradient component = 0.0000274740 New energy: -7.7978691153 LBFGS step = 0.000056926 Function value and RMS = -7.7978691153 0.0005590877 after 4 LBFGS steps Eigenvalue % change = 0.000014044 Proposed step size: 0.000042697 D,D2,D3,E+,E-,E = -7.70483 -7.79787 -7.61179 -10088.741068111733 -10088.741068114527 -10088.741064260714 Predicted gradient component = 0.0000013970 New energy: -7.7978687408 LBFGS step = 0.000042697 Function value and RMS = -7.7978687408 0.0016529455 after 5 LBFGS steps Eigenvalue % change = 0.000004803 Proposed step size: 0.000018699 D,D2,D3,E+,E-,E = -7.69179 -7.79787 -7.58572 -10088.741068083793 -10088.741068129428 -10088.741064260714 Predicted gradient component = 0.0000228174 New energy: -7.7978694729 LBFGS step = 0.000018699 Function value and RMS = -7.7978694729 0.0004299521 after 6 LBFGS steps Eigenvalue % change = 0.000009389 Proposed step size: 0.000007592 D,D2,D3,E+,E-,E = -7.71321 -7.79787 -7.62856 -10088.741068108007 -10088.741068126634 -10088.741064260714 Predicted gradient component = 0.0000093132 New energy: -7.7978696565 LBFGS step = 0.000007592 Function value and RMS = -7.7978696565 0.0003152975 after 7 LBFGS steps Eigenvalue % change = 0.000002355 Proposed step size: 0.000047216 D,D2,D3,E+,E-,E = -7.68993 -7.79787 -7.58199 -10088.741068077274 -10088.741068134084 -10088.741064260714 Predicted gradient component = 0.0000284053 New energy: -7.7978700931 LBFGS step = 0.000047216 Function value and RMS = -7.7978700931 0.0004712589 after 8 LBFGS steps Eigenvalue % change = 0.000005598 Proposed step size: 0.000041482 D,D2,D3,E+,E-,E = -7.67317 -7.79787 -7.54846 -10088.741068085656 -10088.741068108939 -10088.741064260714 Predicted gradient component = 0.0000116415 New energy: -7.7978704567 LBFGS step = 0.000041482 Function value and RMS = -7.7978704567 0.0004620599 after 9 LBFGS steps Eigenvalue % change = 0.000004663 Proposed step size: 0.000095646 D,D2,D3,E+,E-,E = -7.70763 -7.79787 -7.61738 -10088.741068108939 -10088.741068120115 -10088.741064260714 Predicted gradient component = 0.0000055879 New energy: -7.7978704047 LBFGS step = 0.000095646 Function value and RMS = -7.7978704047 0.0009896353 after 10 LBFGS steps Eigenvalue % change = 0.000000666 Proposed step size: 0.000016900 D,D2,D3,E+,E-,E = -7.72253 -7.79787 -7.64718 -10088.741068138741 -10088.741068105213 -10088.741064260714 Predicted gradient component = -0.0000167638 New energy: -7.7978708753 LBFGS step = 0.000016900 Function value and RMS = -7.7978708753 0.0003292326 after 11 LBFGS steps Eigenvalue % change = 0.000006035 Proposed step size: 0.000013316 D,D2,D3,E+,E-,E = -7.69179 -7.79787 -7.58572 -10088.741068113595 -10088.741068099625 -10088.741064260714 Predicted gradient component = -0.0000069849 New energy: -7.7978709020 LBFGS step = 0.000013316 Function value and RMS = -7.7978709020 0.0001536167 after 12 LBFGS steps Eigenvalue % change = 0.000000342 Diagonal inverse Hessian elements = 0.0001943247 Reason for termination: Convergence achieved Smallest eigenvalue converged in 12 steps value is -7.797871 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000003 -7.797871 0.000000 0.500000 0.000121 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7410642784 0.0004789916 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0018901396 New energy: -10088.7410651632 LBFGS step = 0.001890140 Function value and RMS = -10088.7410651632 0.0007561215 after 1 LBFGS steps Proposed step size: 0.0019359830 New energy: -10088.7410660898 LBFGS step = 0.001935983 Function value and RMS = -10088.7410660898 0.0005363863 after 2 LBFGS steps Proposed step size: 0.0006096095 New energy: -10088.7410669494 LBFGS step = 0.000609609 Function value and RMS = -10088.7410669494 0.0003841345 after 3 LBFGS steps Proposed step size: 0.0009010247 New energy: -10088.7410677746 LBFGS step = 0.000901025 Function value and RMS = -10088.7410677746 0.0006533339 after 4 LBFGS steps Proposed step size: 0.0006247337 New energy: -10088.7410683837 LBFGS step = 0.000624734 Function value and RMS = -10088.7410683837 0.0005663838 after 5 LBFGS steps Proposed step size: 0.0006451270 New energy: -10088.7410690365 LBFGS step = 0.000645127 Function value and RMS = -10088.7410690365 0.0004965104 after 6 LBFGS steps Proposed step size: 0.0027720307 New energy: -10088.7410703115 LBFGS step = 0.002772031 Function value and RMS = -10088.7410703115 0.0008256171 after 7 LBFGS steps Proposed step size: 0.0014929475 New energy: -10088.7410709299 LBFGS step = 0.001492947 Function value and RMS = -10088.7410709299 0.0007515772 after 8 LBFGS steps Proposed step size: 0.0002363376 New energy: -10088.7410714021 LBFGS step = 0.000236338 Function value and RMS = -10088.7410714021 0.0004432099 after 9 LBFGS steps Proposed step size: 0.0003106324 New energy: -10088.7410722366 LBFGS step = 0.000310632 Function value and RMS = -10088.7410722366 0.0003452577 after 10 LBFGS steps Proposed step size: 0.0008505190 New energy: -10088.7410729518 LBFGS step = 0.000850519 Function value and RMS = -10088.7410729518 0.0004534367 after 11 LBFGS steps Proposed step size: 0.0017146381 New energy: -10088.7410738859 LBFGS step = 0.001714638 Function value and RMS = -10088.7410738859 0.0008832781 after 12 LBFGS steps Proposed step size: 0.0020941893 New energy: -10088.7410748573 LBFGS step = 0.002094189 Function value and RMS = -10088.7410748573 0.0004466376 after 13 LBFGS steps Proposed step size: 0.0006703132 New energy: -10088.7410754869 LBFGS step = 0.000670313 Function value and RMS = -10088.7410754869 0.0003698797 after 14 LBFGS steps Proposed step size: 0.0013253748 New energy: -10088.7410766007 LBFGS step = 0.001325375 Function value and RMS = -10088.7410766007 0.0006500226 after 15 LBFGS steps Proposed step size: 0.0014227127 New energy: -10088.7410772527 LBFGS step = 0.001422713 Function value and RMS = -10088.7410772527 0.0009277114 after 16 LBFGS steps Proposed step size: 0.0001499008 New energy: -10088.7410780275 LBFGS step = 0.000149901 Function value and RMS = -10088.7410780275 0.0005205995 after 17 LBFGS steps Proposed step size: 0.0008757975 New energy: -10088.7410790781 LBFGS step = 0.000875798 Function value and RMS = -10088.7410790781 0.0004292012 after 18 LBFGS steps Proposed step size: 0.0008045856 New energy: -10088.7410796061 LBFGS step = 0.000804586 Function value and RMS = -10088.7410796061 0.0004858360 after 19 LBFGS steps Proposed step size: 0.0025221582 New energy: -10088.7410809770 LBFGS step = 0.002522158 Function value and RMS = -10088.7410809770 0.0010495986 after 20 LBFGS steps Proposed step size: 0.0025071673 New energy: -10088.7410820341 LBFGS step = 0.002507167 Function value and RMS = -10088.7410820341 0.0006089596 after 21 LBFGS steps Proposed step size: 0.0003625591 New energy: -10088.7410826581 LBFGS step = 0.000362559 Function value and RMS = -10088.7410826581 0.0003532404 after 22 LBFGS steps Proposed step size: 0.0001519114 New energy: -10088.7410832960 LBFGS step = 0.000151911 Function value and RMS = -10088.7410832960 0.0003988159 after 23 LBFGS steps Proposed step size: 0.0008461608 New energy: -10088.7410841081 LBFGS step = 0.000846161 Function value and RMS = -10088.7410841081 0.0006182771 after 24 LBFGS steps Proposed step size: 0.0017309530 New energy: -10088.7410852183 LBFGS step = 0.001730953 Function value and RMS = -10088.7410852183 0.0005776404 after 25 LBFGS steps Proposed step size: 0.0016799552 New energy: -10088.7410861235 LBFGS step = 0.001679955 Function value and RMS = -10088.7410861235 0.0004839905 after 26 LBFGS steps Proposed step size: 0.0022024811 New energy: -10088.7410870213 LBFGS step = 0.002202481 Function value and RMS = -10088.7410870213 0.0005395875 after 27 LBFGS steps Proposed step size: 0.0008954922 New energy: -10088.7410877468 LBFGS step = 0.000895492 Function value and RMS = -10088.7410877468 0.0005775784 after 28 LBFGS steps Proposed step size: 0.0007572532 New energy: -10088.7410886409 LBFGS step = 0.000757253 Function value and RMS = -10088.7410886409 0.0005275353 after 29 LBFGS steps Proposed step size: 0.0014737790 New energy: -10088.7410892546 LBFGS step = 0.001473779 Function value and RMS = -10088.7410892546 0.0011160792 after 30 LBFGS steps Proposed step size: 0.0002692521 New energy: -10088.7410902828 LBFGS step = 0.000269252 Function value and RMS = -10088.7410902828 0.0004436821 after 31 LBFGS steps Proposed step size: 0.0003230631 New energy: -10088.7410906674 LBFGS step = 0.000323063 Function value and RMS = -10088.7410906674 0.0004100348 after 32 LBFGS steps Proposed step size: 0.0012159636 New energy: -10088.7410915997 LBFGS step = 0.001215964 Function value and RMS = -10088.7410915997 0.0005110678 after 33 LBFGS steps Proposed step size: 0.0017353717 New energy: -10088.7410925254 LBFGS step = 0.001735372 Function value and RMS = -10088.7410925254 0.0007710193 after 34 LBFGS steps Proposed step size: 0.0020287287 New energy: -10088.7410934828 LBFGS step = 0.002028729 Function value and RMS = -10088.7410934828 0.0004796897 after 35 LBFGS steps Proposed step size: 0.0006669302 New energy: -10088.7410940658 LBFGS step = 0.000666930 Function value and RMS = -10088.7410940658 0.0003801155 after 36 LBFGS steps Proposed step size: 0.0011309203 New energy: -10088.7410951061 LBFGS step = 0.001130920 Function value and RMS = -10088.7410951061 0.0006175851 after 37 LBFGS steps Proposed step size: 0.0007458602 New energy: -10088.7410957031 LBFGS step = 0.000745860 Function value and RMS = -10088.7410957031 0.0006302407 after 38 LBFGS steps Proposed step size: 0.0007461278 New energy: -10088.7410966102 LBFGS step = 0.000746128 Function value and RMS = -10088.7410966102 0.0005248057 after 39 LBFGS steps Proposed step size: 0.0020127770 New energy: -10088.7410975620 LBFGS step = 0.002012777 Function value and RMS = -10088.7410975620 0.0007407024 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007610399 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007407 Beginning of optimization cycle 61. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79890 -7.79770 -7.80009 -10088.741101409309 -10088.741101513617 -10088.741097562015 Predicted gradient component = 0.0000521541 Function value and RMS = -7.7977047334 0.0108809239 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.7051644635 ,factor on device: 0.7051644635 ,G norm: 0.7051644635 Proposed step size: 0.0705164464 D,D2,D3,E+,E-,E = -2.18395 -2.22612 -2.14179 -10088.741098602302 -10088.741098705679 -10088.741097562015 Predicted gradient component = 0.0000516884 New energy: -2.2261167223 Function increased from -7.7977047334 to -2.2261167223 - reducing step size to 0.0049725692 D,D2,D3,E+,E-,E = -7.74115 -7.74501 -7.73730 -10088.741101386957 -10088.741101478226 -10088.741097562015 Predicted gradient component = 0.0000456348 New energy: -7.7450081490 Function increased from -7.7977047334 to -7.7450081490 - reducing step size to 0.0004972569 D,D2,D3,E+,E-,E = -7.82963 -7.79749 -7.86176 -10088.741101446562 -10088.741101507097 -10088.741097562015 Predicted gradient component = 0.0000302680 New energy: -7.7974933146 LBFGS step = 0.000497257 Function value and RMS = -7.7974933146 0.0243946273 after 1 LBFGS steps Eigenvalue % change = 0.002711370 Proposed step size: 0.000340286 D,D2,D3,E+,E-,E = -7.79983 -7.79776 -7.80189 -10088.741101440042 -10088.741101483814 -10088.741097562015 Predicted gradient component = 0.0000218861 New energy: -7.7977606657 LBFGS step = 0.000340286 Function value and RMS = -7.7977606657 0.0007654836 after 2 LBFGS steps Eigenvalue % change = 0.003428563 Proposed step size: 0.000010732 D,D2,D3,E+,E-,E = -7.85105 -7.79776 -7.90434 -10088.741101475433 -10088.741101499647 -10088.741097562015 Predicted gradient component = 0.0000121072 New energy: -7.7977611499 LBFGS step = 0.000010732 Function value and RMS = -7.7977611499 0.0005927841 after 3 LBFGS steps Eigenvalue % change = 0.000006209 Proposed step size: 0.000052303 D,D2,D3,E+,E-,E = -7.86874 -7.79776 -7.93973 -10088.741101457737 -10088.741101535037 -10088.741097562015 Predicted gradient component = 0.0000386499 New energy: -7.7977620692 LBFGS step = 0.000052303 Function value and RMS = -7.7977620692 0.0005812034 after 4 LBFGS steps Eigenvalue % change = 0.000011789 Proposed step size: 0.000030273 D,D2,D3,E+,E-,E = -7.81752 -7.79776 -7.83728 -10088.741101440042 -10088.741101501510 -10088.741097562015 Predicted gradient component = 0.0000307336 New energy: -7.7977616565 LBFGS step = 0.000030273 Function value and RMS = -7.7977616565 0.0014650133 after 5 LBFGS steps Eigenvalue % change = 0.000005292 Proposed step size: 0.000018484 D,D2,D3,E+,E-,E = -7.83242 -7.79776 -7.86708 -10088.741101440042 -10088.741101516411 -10088.741097562015 Predicted gradient component = 0.0000381842 New energy: -7.7977622735 LBFGS step = 0.000018484 Function value and RMS = -7.7977622735 0.0002956065 after 6 LBFGS steps Eigenvalue % change = 0.000007912 Diagonal inverse Hessian elements = 0.0001570652 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797762 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000003 -7.797762 0.000000 0.500000 0.000140 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7410975732 0.0007407024 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0012039591 New energy: -10088.7410983704 LBFGS step = 0.001203959 Function value and RMS = -10088.7410983704 0.0006801665 after 1 LBFGS steps Proposed step size: 0.0003298271 New energy: -10088.7410989590 LBFGS step = 0.000329827 Function value and RMS = -10088.7410989590 0.0005167857 after 2 LBFGS steps Proposed step size: 0.0016002834 New energy: -10088.7411002312 LBFGS step = 0.001600283 Function value and RMS = -10088.7411002312 0.0005650261 after 3 LBFGS steps Proposed step size: 0.0011475889 New energy: -10088.7411007555 LBFGS step = 0.001147589 Function value and RMS = -10088.7411007555 0.0007477263 after 4 LBFGS steps Proposed step size: 0.0003016466 New energy: -10088.7411013208 LBFGS step = 0.000301647 Function value and RMS = -10088.7411013208 0.0005001166 after 5 LBFGS steps Proposed step size: 0.0010171038 New energy: -10088.7411023397 LBFGS step = 0.001017104 Function value and RMS = -10088.7411023397 0.0003850364 after 6 LBFGS steps Proposed step size: 0.0005487468 New energy: -10088.7411028640 LBFGS step = 0.000548747 Function value and RMS = -10088.7411028640 0.0004142480 after 7 LBFGS steps Proposed step size: 0.0021565154 New energy: -10088.7411032142 LBFGS step = 0.002156515 Function value and RMS = -10088.7411032142 0.0011720506 after 8 LBFGS steps Proposed step size: 0.0000536519 New energy: -10088.7411043076 LBFGS step = 0.000053652 Function value and RMS = -10088.7411043076 0.0003666973 after 9 LBFGS steps Proposed step size: 0.0000480932 New energy: -10088.7411046540 LBFGS step = 0.000048093 Function value and RMS = -10088.7411046540 0.0003345387 after 10 LBFGS steps Proposed step size: 0.0007046932 New energy: -10088.7411054065 LBFGS step = 0.000704693 Function value and RMS = -10088.7411054065 0.0004345360 after 11 LBFGS steps Proposed step size: 0.0017061110 New energy: -10088.7411055844 LBFGS step = 0.001706111 Function value and RMS = -10088.7411055844 0.0011729114 after 12 LBFGS steps Proposed step size: 0.0003225120 New energy: -10088.7411065605 LBFGS step = 0.000322512 Function value and RMS = -10088.7411065605 0.0004458372 after 13 LBFGS steps Proposed step size: 0.0006129661 New energy: -10088.7411071053 LBFGS step = 0.000612966 Function value and RMS = -10088.7411071053 0.0003246667 after 14 LBFGS steps Proposed step size: 0.0010388732 New energy: -10088.7411075532 LBFGS step = 0.001038873 Function value and RMS = -10088.7411075532 0.0004337593 after 15 LBFGS steps Proposed step size: 0.0013417255 New energy: -10088.7411084212 LBFGS step = 0.001341726 Function value and RMS = -10088.7411084212 0.0005363402 after 16 LBFGS steps Proposed step size: 0.0031948774 New energy: -10088.7411084520 LBFGS step = 0.003194877 Function value and RMS = -10088.7411084520 0.0015063561 after 17 LBFGS steps Proposed step size: 0.0006713320 New energy: -10088.7411100138 LBFGS step = 0.000671332 Function value and RMS = -10088.7411100138 0.0004221331 after 18 LBFGS steps Proposed step size: 0.0002107373 New energy: -10088.7411104487 LBFGS step = 0.000210737 Function value and RMS = -10088.7411104487 0.0003528696 after 19 LBFGS steps Proposed step size: 0.0004025670 New energy: -10088.7411111649 LBFGS step = 0.000402567 Function value and RMS = -10088.7411111649 0.0004734364 after 20 LBFGS steps Proposed step size: 0.0013202361 New energy: -10088.7411122043 LBFGS step = 0.001320236 Function value and RMS = -10088.7411122043 0.0005674938 after 21 LBFGS steps Proposed step size: 0.0038402890 New energy: -10088.7411114061 LBFGS step = 0.003840289 Function value and RMS = -10088.7411114061 0.0019313892 after 22 LBFGS steps Proposed step size: 0.0004489081 New energy: -10088.7411138760 LBFGS step = 0.000448908 Function value and RMS = -10088.7411138760 0.0004282725 after 23 LBFGS steps Proposed step size: 0.0003142086 New energy: -10088.7411142215 LBFGS step = 0.000314209 Function value and RMS = -10088.7411142215 0.0003394853 after 24 LBFGS steps Proposed step size: 0.0012773998 New energy: -10088.7411151119 LBFGS step = 0.001277400 Function value and RMS = -10088.7411151119 0.0004738677 after 25 LBFGS steps Proposed step size: 0.0013610762 New energy: -10088.7411161223 LBFGS step = 0.001361076 Function value and RMS = -10088.7411161223 0.0005786143 after 26 LBFGS steps Proposed step size: 0.0036723604 New energy: -10088.7411161950 LBFGS step = 0.003672360 Function value and RMS = -10088.7411161950 0.0014952486 after 27 LBFGS steps Proposed step size: 0.0006865926 New energy: -10088.7411179338 LBFGS step = 0.000686593 Function value and RMS = -10088.7411179338 0.0004202707 after 28 LBFGS steps Proposed step size: 0.0001777467 New energy: -10088.7411184143 LBFGS step = 0.000177747 Function value and RMS = -10088.7411184143 0.0003804667 after 29 LBFGS steps Proposed step size: 0.0006376512 New energy: -10088.7411192181 LBFGS step = 0.000637651 Function value and RMS = -10088.7411192181 0.0005357404 after 30 LBFGS steps Proposed step size: 0.0015748246 New energy: -10088.7411203319 LBFGS step = 0.001574825 Function value and RMS = -10088.7411203319 0.0008275149 after 31 LBFGS steps Proposed step size: 0.0024812727 New energy: -10088.7411213508 LBFGS step = 0.002481273 Function value and RMS = -10088.7411213508 0.0005341964 after 32 LBFGS steps Proposed step size: 0.0013469150 New energy: -10088.7411221853 LBFGS step = 0.001346915 Function value and RMS = -10088.7411221853 0.0003911842 after 33 LBFGS steps Proposed step size: 0.0019172373 New energy: -10088.7411231864 LBFGS step = 0.001917237 Function value and RMS = -10088.7411231864 0.0006677628 after 34 LBFGS steps Proposed step size: 0.0010191617 New energy: -10088.7411238858 LBFGS step = 0.001019162 Function value and RMS = -10088.7411238858 0.0006660113 after 35 LBFGS steps Proposed step size: 0.0004457886 New energy: -10088.7411245769 LBFGS step = 0.000445789 Function value and RMS = -10088.7411245769 0.0005428053 after 36 LBFGS steps Proposed step size: 0.0015939853 New energy: -10088.7411260176 LBFGS step = 0.001593985 Function value and RMS = -10088.7411260176 0.0006709098 after 37 LBFGS steps Proposed step size: 0.0014507563 New energy: -10088.7411264768 LBFGS step = 0.001450756 Function value and RMS = -10088.7411264768 0.0009290727 after 38 LBFGS steps Proposed step size: 0.0000688630 New energy: -10088.7411272069 LBFGS step = 0.000068863 Function value and RMS = -10088.7411272069 0.0004979744 after 39 LBFGS steps Proposed step size: 0.0008818883 New energy: -10088.7411280265 LBFGS step = 0.000881888 Function value and RMS = -10088.7411280265 0.0003973938 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005496164 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003974 Beginning of optimization cycle 62. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75140 -7.79774 -7.70505 -10088.741131881252 -10088.741131923161 -10088.741128026508 Predicted gradient component = 0.0000209548 Function value and RMS = -7.7977443815 0.0012881923 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0834843996 ,factor on device: 0.0834843996 ,G norm: 0.0834843996 Proposed step size: 0.0083484400 D,D2,D3,E+,E-,E = -7.80728 -7.79706 -7.81749 -10088.741131899878 -10088.741131960414 -10088.741128026508 Predicted gradient component = 0.0000302680 New energy: -7.7970609090 LBFGS step = 0.000696964 Function value and RMS = -7.7970609090 0.0361774605 after 1 LBFGS steps Eigenvalue % change = 0.008765771 Proposed step size: 0.000663565 D,D2,D3,E+,E-,E = -7.78027 -7.79775 -7.76279 -10088.741131902672 -10088.741131930612 -10088.741128026508 Predicted gradient component = 0.0000139698 New energy: -7.7977459208 LBFGS step = 0.000663565 Function value and RMS = -7.7977459208 0.0004863481 after 2 LBFGS steps Eigenvalue % change = 0.008784742 Proposed step size: 0.000008682 D,D2,D3,E+,E-,E = -7.76257 -7.79775 -7.72740 -10088.741131887771 -10088.741131927818 -10088.741128026508 Predicted gradient component = 0.0000200234 New energy: -7.7977461262 LBFGS step = 0.000008682 Function value and RMS = -7.7977461262 0.0004016215 after 3 LBFGS steps Eigenvalue % change = 0.000002634 Proposed step size: 0.000054475 D,D2,D3,E+,E-,E = -7.78213 -7.79775 -7.76652 -10088.741131922230 -10088.741131912917 -10088.741128026508 Predicted gradient component = -0.0000046566 New energy: -7.7977466922 LBFGS step = 0.000054475 Function value and RMS = -7.7977466922 0.0006067927 after 4 LBFGS steps Eigenvalue % change = 0.000007258 Proposed step size: 0.000029405 D,D2,D3,E+,E-,E = -7.73370 -7.79775 -7.66966 -10088.741131901741 -10088.741131884977 -10088.741128026508 Predicted gradient component = -0.0000083819 New energy: -7.7977469566 LBFGS step = 0.000029405 Function value and RMS = -7.7977469566 0.0007403349 after 5 LBFGS steps Eigenvalue % change = 0.000003391 Proposed step size: 0.000006129 D,D2,D3,E+,E-,E = -7.75419 -7.79775 -7.71064 -10088.741131899878 -10088.741131907329 -10088.741128026508 Predicted gradient component = 0.0000037253 New energy: -7.7977471410 LBFGS step = 0.000006129 Function value and RMS = -7.7977471410 0.0004431128 after 6 LBFGS steps Eigenvalue % change = 0.000002365 Proposed step size: 0.000029966 D,D2,D3,E+,E-,E = -7.80262 -7.79775 -7.80749 -10088.741131909192 -10088.741131946445 -10088.741128026508 Predicted gradient component = 0.0000186265 New energy: -7.7977474840 LBFGS step = 0.000029966 Function value and RMS = -7.7977474840 0.0003379714 after 7 LBFGS steps Eigenvalue % change = 0.000004398 Proposed step size: 0.000029839 D,D2,D3,E+,E-,E = -7.74674 -7.79775 -7.69573 -10088.741131905466 -10088.741131894290 -10088.741128026508 Predicted gradient component = -0.0000055879 New energy: -7.7977476921 LBFGS step = 0.000029839 Function value and RMS = -7.7977476921 0.0003985888 after 8 LBFGS steps Eigenvalue % change = 0.000002669 Proposed step size: 0.000062199 D,D2,D3,E+,E-,E = -7.82497 -7.79775 -7.85220 -10088.741131936200 -10088.741131941788 -10088.741128026508 Predicted gradient component = 0.0000027940 New energy: -7.7977480319 LBFGS step = 0.000062199 Function value and RMS = -7.7977480319 0.0004028128 after 9 LBFGS steps Eigenvalue % change = 0.000004357 Proposed step size: 0.000067040 D,D2,D3,E+,E-,E = -7.79890 -7.79775 -7.80004 -10088.741131897084 -10088.741131954826 -10088.741128026508 Predicted gradient component = 0.0000288710 New energy: -7.7977476097 LBFGS step = 0.000067040 Function value and RMS = -7.7977476097 0.0013815655 after 10 LBFGS steps Eigenvalue % change = 0.000005414 Proposed step size: 0.000032834 D,D2,D3,E+,E-,E = -7.83987 -7.79775 -7.88200 -10088.741131929681 -10088.741131963208 -10088.741128026508 Predicted gradient component = 0.0000167638 New energy: -7.7977481801 LBFGS step = 0.000032834 Function value and RMS = -7.7977481801 0.0002129496 after 11 LBFGS steps Eigenvalue % change = 0.000007316 Diagonal inverse Hessian elements = 0.0001644590 Reason for termination: Convergence achieved Smallest eigenvalue converged in 11 steps value is -7.797748 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000002 -7.797748 0.000000 0.500000 0.000112 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7411280060 0.0003973938 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0014139009 New energy: -10088.7411287297 LBFGS step = 0.001413901 Function value and RMS = -10088.7411287297 0.0005071316 after 1 LBFGS steps Proposed step size: 0.0019091976 New energy: -10088.7411299888 LBFGS step = 0.001909198 Function value and RMS = -10088.7411299888 0.0005381637 after 2 LBFGS steps Proposed step size: 0.0046975521 New energy: -10088.7411272479 LBFGS step = 0.004697552 Function value and RMS = -10088.7411272479 0.0026605191 after 3 LBFGS steps Proposed step size: 0.0016946762 New energy: -10088.7411314156 LBFGS step = 0.001694676 Function value and RMS = -10088.7411314156 0.0004114640 after 4 LBFGS steps Proposed step size: 0.0001593603 New energy: -10088.7411318673 LBFGS step = 0.000159360 Function value and RMS = -10088.7411318673 0.0003302842 after 5 LBFGS steps Proposed step size: 0.0005570400 New energy: -10088.7411328582 LBFGS step = 0.000557040 Function value and RMS = -10088.7411328582 0.0004445849 after 6 LBFGS steps Proposed step size: 0.0012918606 New energy: -10088.7411338473 LBFGS step = 0.001291861 Function value and RMS = -10088.7411338473 0.0006935237 after 7 LBFGS steps Proposed step size: 0.0025398408 New energy: -10088.7411350049 LBFGS step = 0.002539841 Function value and RMS = -10088.7411350049 0.0005641978 after 8 LBFGS steps Proposed step size: 0.0010155051 New energy: -10088.7411358645 LBFGS step = 0.001015505 Function value and RMS = -10088.7411358645 0.0003839915 after 9 LBFGS steps Proposed step size: 0.0015632100 New energy: -10088.7411368834 LBFGS step = 0.001563210 Function value and RMS = -10088.7411368834 0.0005261427 after 10 LBFGS steps Proposed step size: 0.0010818469 New energy: -10088.7411373826 LBFGS step = 0.001081847 Function value and RMS = -10088.7411373826 0.0007331643 after 11 LBFGS steps Proposed step size: 0.0004433797 New energy: -10088.7411380736 LBFGS step = 0.000443380 Function value and RMS = -10088.7411380736 0.0005069116 after 12 LBFGS steps Proposed step size: 0.0014035842 New energy: -10088.7411392909 LBFGS step = 0.001403584 Function value and RMS = -10088.7411392909 0.0004600402 after 13 LBFGS steps Proposed step size: 0.0008019590 New energy: -10088.7411397463 LBFGS step = 0.000801959 Function value and RMS = -10088.7411397463 0.0005763632 after 14 LBFGS steps Proposed step size: 0.0009968893 New energy: -10088.7411404774 LBFGS step = 0.000996889 Function value and RMS = -10088.7411404774 0.0004887065 after 15 LBFGS steps Proposed step size: 0.0032302538 New energy: -10088.7411410976 LBFGS step = 0.003230254 Function value and RMS = -10088.7411410976 0.0012279067 after 16 LBFGS steps Proposed step size: 0.0001370134 New energy: -10088.7411423512 LBFGS step = 0.000137013 Function value and RMS = -10088.7411423512 0.0004195489 after 17 LBFGS steps Proposed step size: 0.0000370737 New energy: -10088.7411427395 LBFGS step = 0.000037074 Function value and RMS = -10088.7411427395 0.0003774605 after 18 LBFGS steps Proposed step size: 0.0010298580 New energy: -10088.7411437910 LBFGS step = 0.001029858 Function value and RMS = -10088.7411437910 0.0004589395 after 19 LBFGS steps Proposed step size: 0.0020944899 New energy: -10088.7411438851 LBFGS step = 0.002094490 Function value and RMS = -10088.7411438851 0.0014327156 after 20 LBFGS steps Proposed step size: 0.0001958855 New energy: -10088.7411451014 LBFGS step = 0.000195886 Function value and RMS = -10088.7411451014 0.0004915016 after 21 LBFGS steps Proposed step size: 0.0006119573 New energy: -10088.7411455223 LBFGS step = 0.000611957 Function value and RMS = -10088.7411455223 0.0003263617 after 22 LBFGS steps Proposed step size: 0.0014616268 New energy: -10088.7411462795 LBFGS step = 0.001461627 Function value and RMS = -10088.7411462795 0.0004558594 after 23 LBFGS steps Proposed step size: 0.0013968520 New energy: -10088.7411471615 LBFGS step = 0.001396852 Function value and RMS = -10088.7411471615 0.0005047510 after 24 LBFGS steps Proposed step size: 0.0032514369 New energy: -10088.7411482930 LBFGS step = 0.003251437 Function value and RMS = -10088.7411482930 0.0013803893 after 25 LBFGS steps Proposed step size: 0.0015934395 New energy: -10088.7411498558 LBFGS step = 0.001593439 Function value and RMS = -10088.7411498558 0.0004628203 after 26 LBFGS steps Proposed step size: 0.0001483881 New energy: -10088.7411505235 LBFGS step = 0.000148388 Function value and RMS = -10088.7411505235 0.0003401645 after 27 LBFGS steps Proposed step size: 0.0003473104 New energy: -10088.7411513599 LBFGS step = 0.000347310 Function value and RMS = -10088.7411513599 0.0004144464 after 28 LBFGS steps Proposed step size: 0.0014965777 New energy: -10088.7411518265 LBFGS step = 0.001496578 Function value and RMS = -10088.7411518265 0.0010433844 after 29 LBFGS steps Proposed step size: 0.0007110221 New energy: -10088.7411528770 LBFGS step = 0.000711022 Function value and RMS = -10088.7411528770 0.0005127049 after 30 LBFGS steps Proposed step size: 0.0013803046 New energy: -10088.7411537273 LBFGS step = 0.001380305 Function value and RMS = -10088.7411537273 0.0003669615 after 31 LBFGS steps Proposed step size: 0.0013414093 New energy: -10088.7411542339 LBFGS step = 0.001341409 Function value and RMS = -10088.7411542339 0.0004249286 after 32 LBFGS steps Proposed step size: 0.0019462506 New energy: -10088.7411550889 LBFGS step = 0.001946251 Function value and RMS = -10088.7411550889 0.0008302559 after 33 LBFGS steps Proposed step size: 0.0016724949 New energy: -10088.7411560640 LBFGS step = 0.001672495 Function value and RMS = -10088.7411560640 0.0004421838 after 34 LBFGS steps Proposed step size: 0.0002579608 New energy: -10088.7411567615 LBFGS step = 0.000257961 Function value and RMS = -10088.7411567615 0.0003521981 after 35 LBFGS steps Proposed step size: 0.0003814112 New energy: -10088.7411575587 LBFGS step = 0.000381411 Function value and RMS = -10088.7411575587 0.0005956190 after 36 LBFGS steps Proposed step size: 0.0008168391 New energy: -10088.7411581501 LBFGS step = 0.000816839 Function value and RMS = -10088.7411581501 0.0006350162 after 37 LBFGS steps Proposed step size: 0.0005385759 New energy: -10088.7411587471 LBFGS step = 0.000538576 Function value and RMS = -10088.7411587471 0.0004380061 after 38 LBFGS steps Proposed step size: 0.0022100057 New energy: -10088.7411598414 LBFGS step = 0.002210006 Function value and RMS = -10088.7411598414 0.0004467235 after 39 LBFGS steps Proposed step size: 0.0012709150 New energy: -10088.7411603071 LBFGS step = 0.001270915 Function value and RMS = -10088.7411603071 0.0006916952 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004138602 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0006917 Beginning of optimization cycle 63. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80635 -7.79889 -7.81380 -10088.741164231673 -10088.741164188832 -10088.741160307080 Predicted gradient component = -0.0000214204 Function value and RMS = -7.7988948369 0.0012256618 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0794319632 ,factor on device: 0.0794319632 ,G norm: 0.0794319632 Proposed step size: 0.0079431963 D,D2,D3,E+,E-,E = -7.78586 -7.79814 -7.77358 -10088.741164188832 -10088.741164211184 -10088.741160307080 Predicted gradient component = 0.0000111759 New energy: -7.7981350614 LBFGS step = 0.000630944 Function value and RMS = -7.7981350614 0.0403909693 after 1 LBFGS steps Eigenvalue % change = 0.009743040 Proposed step size: 0.000609664 D,D2,D3,E+,E-,E = -7.80821 -7.79890 -7.81752 -10088.741164210252 -10088.741164212115 -10088.741160307080 Predicted gradient component = 0.0000009313 New energy: -7.7988957580 LBFGS step = 0.000609664 Function value and RMS = -7.7988957580 0.0002819756 after 2 LBFGS steps Eigenvalue % change = 0.009753901 Proposed step size: 0.000004229 D,D2,D3,E+,E-,E = -7.76537 -7.79890 -7.73184 -10088.741164210252 -10088.741164169274 -10088.741160307080 Predicted gradient component = -0.0000204891 New energy: -7.7988958361 LBFGS step = 0.000004229 Function value and RMS = -7.7988958361 0.0002276713 after 3 LBFGS steps Eigenvalue % change = 0.000001001 Diagonal inverse Hessian elements = 0.0005774467 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.798896 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798896 0.000000 0.500000 0.000083 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7411603015 0.0006916952 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0007167860 New energy: -10088.7411609292 LBFGS step = 0.000716786 Function value and RMS = -10088.7411609292 0.0005257867 after 1 LBFGS steps Proposed step size: 0.0018220114 New energy: -10088.7411622191 LBFGS step = 0.001822011 Function value and RMS = -10088.7411622191 0.0005153374 after 2 LBFGS steps Proposed step size: 0.0008672946 New energy: -10088.7411624026 LBFGS step = 0.000867295 Function value and RMS = -10088.7411624026 0.0007883589 after 3 LBFGS steps Proposed step size: 0.0001070487 New energy: -10088.7411628701 LBFGS step = 0.000107049 Function value and RMS = -10088.7411628701 0.0004588919 after 4 LBFGS steps Proposed step size: 0.0003823246 New energy: -10088.7411637604 LBFGS step = 0.000382325 Function value and RMS = -10088.7411637604 0.0003719461 after 5 LBFGS steps Proposed step size: 0.0009390956 New energy: -10088.7411643490 LBFGS step = 0.000939096 Function value and RMS = -10088.7411643490 0.0004545575 after 6 LBFGS steps Proposed step size: 0.0017312419 New energy: -10088.7411654470 LBFGS step = 0.001731242 Function value and RMS = -10088.7411654470 0.0005021218 after 7 LBFGS steps Proposed step size: 0.0042480657 New energy: -10088.7411617162 LBFGS step = 0.004248066 Function value and RMS = -10088.7411617162 0.0028798210 after 8 LBFGS steps Proposed step size: 0.0015213165 New energy: -10088.7411668040 LBFGS step = 0.001521316 Function value and RMS = -10088.7411668040 0.0003880776 after 9 LBFGS steps Proposed step size: 0.0000404834 New energy: -10088.7411670787 LBFGS step = 0.000040483 Function value and RMS = -10088.7411670787 0.0003164935 after 10 LBFGS steps Proposed step size: 0.0008876142 New energy: -10088.7411679188 LBFGS step = 0.000887614 Function value and RMS = -10088.7411679188 0.0004025817 after 11 LBFGS steps Proposed step size: 0.0013695197 New energy: -10088.7411686964 LBFGS step = 0.001369520 Function value and RMS = -10088.7411686964 0.0006876053 after 12 LBFGS steps Proposed step size: 0.0015706407 New energy: -10088.7411696846 LBFGS step = 0.001570641 Function value and RMS = -10088.7411696846 0.0004480041 after 13 LBFGS steps Proposed step size: 0.0008380940 New energy: -10088.7411703244 LBFGS step = 0.000838094 Function value and RMS = -10088.7411703244 0.0003576493 after 14 LBFGS steps Proposed step size: 0.0015446603 New energy: -10088.7411710434 LBFGS step = 0.001544660 Function value and RMS = -10088.7411710434 0.0007562543 after 15 LBFGS steps Proposed step size: 0.0004031006 New energy: -10088.7411716562 LBFGS step = 0.000403101 Function value and RMS = -10088.7411716562 0.0004897600 after 16 LBFGS steps Proposed step size: 0.0003385325 New energy: -10088.7411722038 LBFGS step = 0.000338533 Function value and RMS = -10088.7411722038 0.0004167196 after 17 LBFGS steps Proposed step size: 0.0010220093 New energy: -10088.7411730438 LBFGS step = 0.001022009 Function value and RMS = -10088.7411730438 0.0004363584 after 18 LBFGS steps Proposed step size: 0.0012235704 New energy: -10088.7411732897 LBFGS step = 0.001223570 Function value and RMS = -10088.7411732897 0.0007512803 after 19 LBFGS steps Proposed step size: 0.0003110351 New energy: -10088.7411738941 LBFGS step = 0.000311035 Function value and RMS = -10088.7411738941 0.0004359500 after 20 LBFGS steps Proposed step size: 0.0007342309 New energy: -10088.7411745591 LBFGS step = 0.000734231 Function value and RMS = -10088.7411745591 0.0003707094 after 21 LBFGS steps Proposed step size: 0.0006831368 New energy: -10088.7411750080 LBFGS step = 0.000683137 Function value and RMS = -10088.7411750080 0.0004295627 after 22 LBFGS steps Proposed step size: 0.0013839374 New energy: -10088.7411760148 LBFGS step = 0.001383937 Function value and RMS = -10088.7411760148 0.0005995218 after 23 LBFGS steps Proposed step size: 0.0021900172 New energy: -10088.7411762625 LBFGS step = 0.002190017 Function value and RMS = -10088.7411762625 0.0009939427 after 24 LBFGS steps Proposed step size: 0.0004106921 New energy: -10088.7411771305 LBFGS step = 0.000410692 Function value and RMS = -10088.7411771305 0.0003433894 after 25 LBFGS steps Proposed step size: 0.0000507329 New energy: -10088.7411775449 LBFGS step = 0.000050733 Function value and RMS = -10088.7411775449 0.0003444676 after 26 LBFGS steps Proposed step size: 0.0005044802 New energy: -10088.7411782146 LBFGS step = 0.000504480 Function value and RMS = -10088.7411782146 0.0004793541 after 27 LBFGS steps Proposed step size: 0.0013666447 New energy: -10088.7411791058 LBFGS step = 0.001366645 Function value and RMS = -10088.7411791058 0.0007724801 after 28 LBFGS steps Proposed step size: 0.0020738083 New energy: -10088.7411800129 LBFGS step = 0.002073808 Function value and RMS = -10088.7411800129 0.0005677303 after 29 LBFGS steps Proposed step size: 0.0006615799 New energy: -10088.7411806509 LBFGS step = 0.000661580 Function value and RMS = -10088.7411806509 0.0003623210 after 30 LBFGS steps Proposed step size: 0.0011946638 New energy: -10088.7411814844 LBFGS step = 0.001194664 Function value and RMS = -10088.7411814844 0.0004998322 after 31 LBFGS steps Proposed step size: 0.0008332635 New energy: -10088.7411820563 LBFGS step = 0.000833264 Function value and RMS = -10088.7411820563 0.0006766752 after 32 LBFGS steps Proposed step size: 0.0007534575 New energy: -10088.7411828255 LBFGS step = 0.000753457 Function value and RMS = -10088.7411828255 0.0005271471 after 33 LBFGS steps Proposed step size: 0.0014879122 New energy: -10088.7411839534 LBFGS step = 0.001487912 Function value and RMS = -10088.7411839534 0.0006318781 after 34 LBFGS steps Proposed step size: 0.0012396309 New energy: -10088.7411845243 LBFGS step = 0.001239631 Function value and RMS = -10088.7411845243 0.0007532973 after 35 LBFGS steps Proposed step size: 0.0001512668 New energy: -10088.7411850132 LBFGS step = 0.000151267 Function value and RMS = -10088.7411850132 0.0004281193 after 36 LBFGS steps Proposed step size: 0.0003365580 New energy: -10088.7411856782 LBFGS step = 0.000336558 Function value and RMS = -10088.7411856782 0.0003557658 after 37 LBFGS steps Proposed step size: 0.0008779656 New energy: -10088.7411861997 LBFGS step = 0.000877966 Function value and RMS = -10088.7411861997 0.0004416121 after 38 LBFGS steps Proposed step size: 0.0016630908 New energy: -10088.7411871655 LBFGS step = 0.001663091 Function value and RMS = -10088.7411871655 0.0007643606 after 39 LBFGS steps Proposed step size: 0.0019670556 New energy: -10088.7411879720 LBFGS step = 0.001967056 Function value and RMS = -10088.7411879720 0.0004862788 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005713972 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004863 Beginning of optimization cycle 64. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.66106 -7.79969 -7.52243 -10088.741191839799 -10088.741191765293 -10088.741187972017 Predicted gradient component = -0.0000372529 Function value and RMS = -7.7996869086 0.0021864930 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1417009448 ,factor on device: 0.1417009448 ,G norm: 0.1417009448 Proposed step size: 0.0141700945 D,D2,D3,E+,E-,E = -7.74395 -7.79152 -7.69637 -10088.741191877052 -10088.741191810928 -10088.741187972017 Predicted gradient component = -0.0000330620 New energy: -7.7915216381 Function increased from -7.7996869086 to -7.7915216381 - reducing step size to 0.0002007916 D,D2,D3,E+,E-,E = -7.69272 -7.79963 -7.58582 -10088.741191853769 -10088.741191782989 -10088.741187972017 Predicted gradient component = -0.0000353903 New energy: -7.7996308247 LBFGS step = 0.000200792 Function value and RMS = -7.7996308247 0.0114737314 after 1 LBFGS steps Eigenvalue % change = 0.000719058 Proposed step size: 0.000164486 D,D2,D3,E+,E-,E = -7.66292 -7.79969 -7.52615 -10088.741191834211 -10088.741191772744 -10088.741187972017 Predicted gradient component = -0.0000307336 New energy: -7.7996896284 LBFGS step = 0.000164486 Function value and RMS = -7.7996896284 0.0004911938 after 2 LBFGS steps Eigenvalue % change = 0.000753924 Proposed step size: 0.000007150 D,D2,D3,E+,E-,E = -7.63778 -7.79969 -7.47586 -10088.741191823967 -10088.741191757843 -10088.741187972017 Predicted gradient component = -0.0000330620 New energy: -7.7996898163 LBFGS step = 0.000007150 Function value and RMS = -7.7996898163 0.0003934203 after 3 LBFGS steps Eigenvalue % change = 0.000002408 Proposed step size: 0.000040444 D,D2,D3,E+,E-,E = -7.67596 -7.79969 -7.55223 -10088.741191864945 -10088.741191755049 -10088.741187972017 Predicted gradient component = -0.0000549480 New energy: -7.7996902107 LBFGS step = 0.000040444 Function value and RMS = -7.7996902107 0.0004595006 after 4 LBFGS steps Eigenvalue % change = 0.000005057 Proposed step size: 0.000024303 D,D2,D3,E+,E-,E = -7.69459 -7.79969 -7.58948 -10088.741191848181 -10088.741191790439 -10088.741187972017 Predicted gradient component = -0.0000288710 New energy: -7.7996899081 LBFGS step = 0.000024303 Function value and RMS = -7.7996899081 0.0011907826 after 5 LBFGS steps Eigenvalue % change = 0.000003880 Proposed step size: 0.000017284 D,D2,D3,E+,E-,E = -7.65454 -7.79969 -7.50939 -10088.741191829555 -10088.741191769019 -10088.741187972017 Predicted gradient component = -0.0000302680 New energy: -7.7996903470 LBFGS step = 0.000017284 Function value and RMS = -7.7996903470 0.0001645496 after 6 LBFGS steps Eigenvalue % change = 0.000005627 Diagonal inverse Hessian elements = 0.0001587576 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.799690 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.799690 -0.000000 0.500000 0.000058 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7411879608 0.0004862788 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003076069 New energy: -10088.7411885029 LBFGS step = 0.000307607 Function value and RMS = -10088.7411885029 0.0003403318 after 1 LBFGS steps Proposed step size: 0.0005302509 New energy: -10088.7411891641 LBFGS step = 0.000530251 Function value and RMS = -10088.7411891641 0.0004950452 after 2 LBFGS steps Proposed step size: 0.0006880809 New energy: -10088.7411896465 LBFGS step = 0.000688081 Function value and RMS = -10088.7411896465 0.0006493957 after 3 LBFGS steps Proposed step size: 0.0003927686 New energy: -10088.7411901196 LBFGS step = 0.000392769 Function value and RMS = -10088.7411901196 0.0004722532 after 4 LBFGS steps Proposed step size: 0.0014294587 New energy: -10088.7411910584 LBFGS step = 0.001429459 Function value and RMS = -10088.7411910584 0.0004205447 after 5 LBFGS steps Proposed step size: 0.0008369000 New energy: -10088.7411914309 LBFGS step = 0.000836900 Function value and RMS = -10088.7411914309 0.0005890915 after 6 LBFGS steps Proposed step size: 0.0003617625 New energy: -10088.7411918389 LBFGS step = 0.000361763 Function value and RMS = -10088.7411918389 0.0004315309 after 7 LBFGS steps Proposed step size: 0.0012925826 New energy: -10088.7411927525 LBFGS step = 0.001292583 Function value and RMS = -10088.7411927525 0.0003582735 after 8 LBFGS steps Proposed step size: 0.0005338783 New energy: -10088.7411930244 LBFGS step = 0.000533878 Function value and RMS = -10088.7411930244 0.0004792627 after 9 LBFGS steps Proposed step size: 0.0007336664 New energy: -10088.7411936847 LBFGS step = 0.000733666 Function value and RMS = -10088.7411936847 0.0004458871 after 10 LBFGS steps Proposed step size: 0.0017313508 New energy: -10088.7411942566 LBFGS step = 0.001731351 Function value and RMS = -10088.7411942566 0.0011562404 after 11 LBFGS steps Proposed step size: 0.0004542737 New energy: -10088.7411953025 LBFGS step = 0.000454274 Function value and RMS = -10088.7411953025 0.0003549221 after 12 LBFGS steps Proposed step size: 0.0000864426 New energy: -10088.7411956843 LBFGS step = 0.000086443 Function value and RMS = -10088.7411956843 0.0003153389 after 13 LBFGS steps Proposed step size: 0.0007755293 New energy: -10088.7411963949 LBFGS step = 0.000775529 Function value and RMS = -10088.7411963949 0.0003846346 after 14 LBFGS steps Proposed step size: 0.0014254820 New energy: -10088.7411966743 LBFGS step = 0.001425482 Function value and RMS = -10088.7411966743 0.0010414574 after 15 LBFGS steps Proposed step size: 0.0006925942 New energy: -10088.7411976205 LBFGS step = 0.000692594 Function value and RMS = -10088.7411976205 0.0004245354 after 16 LBFGS steps Proposed step size: 0.0007374915 New energy: -10088.7411981700 LBFGS step = 0.000737491 Function value and RMS = -10088.7411981700 0.0002958026 after 17 LBFGS steps Proposed step size: 0.0008369108 New energy: -10088.7411985286 LBFGS step = 0.000836911 Function value and RMS = -10088.7411985286 0.0003724920 after 18 LBFGS steps Proposed step size: 0.0013667212 New energy: -10088.7411992596 LBFGS step = 0.001366721 Function value and RMS = -10088.7411992596 0.0006115263 after 19 LBFGS steps Proposed step size: 0.0018970545 New energy: -10088.7412001044 LBFGS step = 0.001897054 Function value and RMS = -10088.7412001044 0.0004895004 after 20 LBFGS steps Proposed step size: 0.0002457115 New energy: -10088.7412006641 LBFGS step = 0.000245712 Function value and RMS = -10088.7412006641 0.0003296015 after 21 LBFGS steps Proposed step size: 0.0004277564 New energy: -10088.7412014268 LBFGS step = 0.000427756 Function value and RMS = -10088.7412014268 0.0004590704 after 22 LBFGS steps Proposed step size: 0.0007705434 New energy: -10088.7412018841 LBFGS step = 0.000770543 Function value and RMS = -10088.7412018841 0.0007185306 after 23 LBFGS steps Proposed step size: 0.0005549819 New energy: -10088.7412023973 LBFGS step = 0.000554982 Function value and RMS = -10088.7412023973 0.0004637673 after 24 LBFGS steps Proposed step size: 0.0017783392 New energy: -10088.7412032885 LBFGS step = 0.001778339 Function value and RMS = -10088.7412032885 0.0003707066 after 25 LBFGS steps Proposed step size: 0.0007607231 New energy: -10088.7412037663 LBFGS step = 0.000760723 Function value and RMS = -10088.7412037663 0.0004349877 after 26 LBFGS steps Proposed step size: 0.0021107974 New energy: -10088.7412047843 LBFGS step = 0.002110797 Function value and RMS = -10088.7412047843 0.0005426416 after 27 LBFGS steps Proposed step size: 0.0006527467 New energy: -10088.7412054297 LBFGS step = 0.000652747 Function value and RMS = -10088.7412054297 0.0005999749 after 28 LBFGS steps Proposed step size: 0.0000567348 New energy: -10088.7412060648 LBFGS step = 0.000056735 Function value and RMS = -10088.7412060648 0.0004428522 after 29 LBFGS steps Proposed step size: 0.0002803538 New energy: -10088.7412067419 LBFGS step = 0.000280354 Function value and RMS = -10088.7412067419 0.0004020869 after 30 LBFGS steps Proposed step size: 0.0009216727 New energy: -10088.7412073612 LBFGS step = 0.000921673 Function value and RMS = -10088.7412073612 0.0004802596 after 31 LBFGS steps Proposed step size: 0.0015041848 New energy: -10088.7412080849 LBFGS step = 0.001504185 Function value and RMS = -10088.7412080849 0.0004462017 after 32 LBFGS steps Proposed step size: 0.0017654806 New energy: -10088.7412088253 LBFGS step = 0.001765481 Function value and RMS = -10088.7412088253 0.0006398144 after 33 LBFGS steps Proposed step size: 0.0006374732 New energy: -10088.7412095023 LBFGS step = 0.000637473 Function value and RMS = -10088.7412095023 0.0004076142 after 34 LBFGS steps Proposed step size: 0.0003796792 New energy: -10088.7412101245 LBFGS step = 0.000379679 Function value and RMS = -10088.7412101245 0.0003944292 after 35 LBFGS steps Proposed step size: 0.0004635001 New energy: -10088.7412108071 LBFGS step = 0.000463500 Function value and RMS = -10088.7412108071 0.0005008414 after 36 LBFGS steps Proposed step size: 0.0009316684 New energy: -10088.7412113743 LBFGS step = 0.000931668 Function value and RMS = -10088.7412113743 0.0006067919 after 37 LBFGS steps Proposed step size: 0.0005461396 New energy: -10088.7412120067 LBFGS step = 0.000546140 Function value and RMS = -10088.7412120067 0.0003865645 after 38 LBFGS steps Proposed step size: 0.0008793074 New energy: -10088.7412125394 LBFGS step = 0.000879307 Function value and RMS = -10088.7412125394 0.0003946445 after 39 LBFGS steps Proposed step size: 0.0010197911 New energy: -10088.7412132127 LBFGS step = 0.001019791 Function value and RMS = -10088.7412132127 0.0004437680 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0015047197 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004438 Beginning of optimization cycle 65. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.68621 -7.79826 -7.57415 -10088.741217064671 -10088.741217046976 -10088.741213212721 Predicted gradient component = -0.0000088476 Function value and RMS = -7.7982600488 0.0014346661 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0929769901 ,factor on device: 0.0929769901 ,G norm: 0.0929769901 Proposed step size: 0.0092976990 D,D2,D3,E+,E-,E = -7.69924 -7.79666 -7.60182 -10088.741217106581 -10088.741217018105 -10088.741213212721 Predicted gradient component = -0.0000442378 New energy: -7.7966641298 Function increased from -7.7982600488 to -7.7966641298 - reducing step size to 0.0000864472 D,D2,D3,E+,E-,E = -7.72905 -7.79825 -7.65984 -10088.741217084229 -10088.741217070259 -10088.741213212721 Predicted gradient component = -0.0000069849 New energy: -7.7982512848 LBFGS step = 0.000086447 Function value and RMS = -7.7982512848 0.0046682349 after 1 LBFGS steps Eigenvalue % change = 0.000112384 Proposed step size: 0.000065201 D,D2,D3,E+,E-,E = -7.70483 -7.79826 -7.61140 -10088.741217093542 -10088.741217036732 -10088.741213212721 Predicted gradient component = -0.0000284053 New energy: -7.7982610343 LBFGS step = 0.000065201 Function value and RMS = -7.7982610343 0.0001808391 after 2 LBFGS steps Eigenvalue % change = 0.000125022 Diagonal inverse Hessian elements = 0.0002149753 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798261 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.798261 -0.000000 0.500000 0.000144 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7412132174 0.0004437680 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0022906305 New energy: -10088.7412133738 LBFGS step = 0.002290630 Function value and RMS = -10088.7412133738 0.0011197287 after 1 LBFGS steps Proposed step size: 0.0001490589 New energy: -10088.7412144663 LBFGS step = 0.000149059 Function value and RMS = -10088.7412144663 0.0003516990 after 2 LBFGS steps Proposed step size: 0.0000605277 New energy: -10088.7412146963 LBFGS step = 0.000060528 Function value and RMS = -10088.7412146963 0.0003097275 after 3 LBFGS steps Proposed step size: 0.0003956728 New energy: -10088.7412153203 LBFGS step = 0.000395673 Function value and RMS = -10088.7412153203 0.0004076897 after 4 LBFGS steps Proposed step size: 0.0011156981 New energy: -10088.7412159024 LBFGS step = 0.001115698 Function value and RMS = -10088.7412159024 0.0008281481 after 5 LBFGS steps Proposed step size: 0.0010206565 New energy: -10088.7412167331 LBFGS step = 0.001020656 Function value and RMS = -10088.7412167331 0.0004529022 after 6 LBFGS steps Proposed step size: 0.0011845254 New energy: -10088.7412174614 LBFGS step = 0.001184525 Function value and RMS = -10088.7412174614 0.0003527790 after 7 LBFGS steps Proposed step size: 0.0012022847 New energy: -10088.7412181962 LBFGS step = 0.001202285 Function value and RMS = -10088.7412181962 0.0004745260 after 8 LBFGS steps Proposed step size: 0.0017201601 New energy: -10088.7412186796 LBFGS step = 0.001720160 Function value and RMS = -10088.7412186796 0.0008485658 after 9 LBFGS steps Proposed step size: 0.0001998374 New energy: -10088.7412193529 LBFGS step = 0.000199837 Function value and RMS = -10088.7412193529 0.0004212940 after 10 LBFGS steps Proposed step size: 0.0001987175 New energy: -10088.7412200077 LBFGS step = 0.000198717 Function value and RMS = -10088.7412200077 0.0003861559 after 11 LBFGS steps Proposed step size: 0.0004878033 New energy: -10088.7412205180 LBFGS step = 0.000487803 Function value and RMS = -10088.7412205180 0.0004443011 after 12 LBFGS steps Proposed step size: 0.0015086311 New energy: -10088.7412214717 LBFGS step = 0.001508631 Function value and RMS = -10088.7412214717 0.0007222151 after 13 LBFGS steps Proposed step size: 0.0018749011 New energy: -10088.7412222251 LBFGS step = 0.001874901 Function value and RMS = -10088.7412222251 0.0005911953 after 14 LBFGS steps Proposed step size: 0.0001096362 New energy: -10088.7412227821 LBFGS step = 0.000109636 Function value and RMS = -10088.7412227821 0.0003370354 after 15 LBFGS steps Proposed step size: 0.0005483256 New energy: -10088.7412234573 LBFGS step = 0.000548326 Function value and RMS = -10088.7412234573 0.0004117301 after 16 LBFGS steps Proposed step size: 0.0007519716 New energy: -10088.7412240580 LBFGS step = 0.000751972 Function value and RMS = -10088.7412240580 0.0005506534 after 17 LBFGS steps Proposed step size: 0.0018509119 New energy: -10088.7412249893 LBFGS step = 0.001850912 Function value and RMS = -10088.7412249893 0.0006829487 after 18 LBFGS steps Proposed step size: 0.0007866245 New energy: -10088.7412257185 LBFGS step = 0.000786624 Function value and RMS = -10088.7412257185 0.0004381081 after 19 LBFGS steps Proposed step size: 0.0005812538 New energy: -10088.7412262391 LBFGS step = 0.000581254 Function value and RMS = -10088.7412262391 0.0004315956 after 20 LBFGS steps Proposed step size: 0.0008099550 New energy: -10088.7412269125 LBFGS step = 0.000809955 Function value and RMS = -10088.7412269125 0.0005206799 after 21 LBFGS steps Proposed step size: 0.0017085843 New energy: -10088.7412277004 LBFGS step = 0.001708584 Function value and RMS = -10088.7412277004 0.0007562490 after 22 LBFGS steps Proposed step size: 0.0008043880 New energy: -10088.7412284436 LBFGS step = 0.000804388 Function value and RMS = -10088.7412284436 0.0004328413 after 23 LBFGS steps Proposed step size: 0.0007542726 New energy: -10088.7412290610 LBFGS step = 0.000754273 Function value and RMS = -10088.7412290610 0.0004009475 after 24 LBFGS steps Proposed step size: 0.0008023129 New energy: -10088.7412295938 LBFGS step = 0.000802313 Function value and RMS = -10088.7412295938 0.0005027351 after 25 LBFGS steps Proposed step size: 0.0016746068 New energy: -10088.7412303565 LBFGS step = 0.001674607 Function value and RMS = -10088.7412303565 0.0007954555 after 26 LBFGS steps Proposed step size: 0.0010086744 New energy: -10088.7412311621 LBFGS step = 0.001008674 Function value and RMS = -10088.7412311621 0.0004753761 after 27 LBFGS steps Proposed step size: 0.0004446192 New energy: -10088.7412317796 LBFGS step = 0.000444619 Function value and RMS = -10088.7412317796 0.0003781211 after 28 LBFGS steps Proposed step size: 0.0006599843 New energy: -10088.7412323356 LBFGS step = 0.000659984 Function value and RMS = -10088.7412323356 0.0004830627 after 29 LBFGS steps Proposed step size: 0.0011630019 New energy: -10088.7412330275 LBFGS step = 0.001163002 Function value and RMS = -10088.7412330275 0.0006750996 after 30 LBFGS steps Proposed step size: 0.0013516763 New energy: -10088.7412338639 LBFGS step = 0.001351676 Function value and RMS = -10088.7412338639 0.0004918092 after 31 LBFGS steps Proposed step size: 0.0012343833 New energy: -10088.7412345996 LBFGS step = 0.001234383 Function value and RMS = -10088.7412345996 0.0004343912 after 32 LBFGS steps Proposed step size: 0.0011511699 New energy: -10088.7412351714 LBFGS step = 0.001151170 Function value and RMS = -10088.7412351714 0.0005429300 after 33 LBFGS steps Proposed step size: 0.0007704490 New energy: -10088.7412358392 LBFGS step = 0.000770449 Function value and RMS = -10088.7412358392 0.0005416340 after 34 LBFGS steps Proposed step size: 0.0016205546 New energy: -10088.7412368571 LBFGS step = 0.001620555 Function value and RMS = -10088.7412368571 0.0005956033 after 35 LBFGS steps Proposed step size: 0.0014451271 New energy: -10088.7412375836 LBFGS step = 0.001445127 Function value and RMS = -10088.7412375836 0.0007071067 after 36 LBFGS steps Proposed step size: 0.0002021791 New energy: -10088.7412381498 LBFGS step = 0.000202179 Function value and RMS = -10088.7412381498 0.0004462498 after 37 LBFGS steps Proposed step size: 0.0006732001 New energy: -10088.7412388269 LBFGS step = 0.000673200 Function value and RMS = -10088.7412388269 0.0004331333 after 38 LBFGS steps Proposed step size: 0.0010500137 New energy: -10088.7412395459 LBFGS step = 0.001050014 Function value and RMS = -10088.7412395459 0.0005082756 after 39 LBFGS steps Proposed step size: 0.0024538289 New energy: -10088.7412399137 LBFGS step = 0.002453829 Function value and RMS = -10088.7412399137 0.0011255825 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005070348 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0011256 Beginning of optimization cycle 66. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78772 -7.79724 -7.77820 -10088.741243782453 -10088.741243832745 -10088.741239913739 Predicted gradient component = 0.0000251457 Function value and RMS = -7.7972407831 0.0003759610 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0243650584 ,factor on device: 0.0243650584 ,G norm: 0.0243650584 Proposed step size: 0.0024365058 D,D2,D3,E+,E-,E = -7.76164 -7.79724 -7.72605 -10088.741243756376 -10088.741243832745 -10088.741239913739 Predicted gradient component = 0.0000381842 New energy: -7.7972377714 LBFGS step = 0.000059366 Function value and RMS = -7.7972377714 0.0025907439 after 1 LBFGS steps Eigenvalue % change = 0.000038626 Proposed step size: 0.000046453 D,D2,D3,E+,E-,E = -7.77747 -7.79724 -7.75771 -10088.741243801080 -10088.741243803874 -10088.741239913739 Predicted gradient component = 0.0000013970 New energy: -7.7972409677 LBFGS step = 0.000046453 Function value and RMS = -7.7972409677 0.0002026075 after 2 LBFGS steps Eigenvalue % change = 0.000040993 Diagonal inverse Hessian elements = 0.0002405394 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797241 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.797241 -0.000000 0.500000 0.000152 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7412399128 0.0011255825 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002740165 New energy: -10088.7412408479 LBFGS step = 0.000274016 Function value and RMS = -10088.7412408479 0.0004056073 after 1 LBFGS steps Proposed step size: 0.0002300855 New energy: -10088.7412413405 LBFGS step = 0.000230086 Function value and RMS = -10088.7412413405 0.0003582831 after 2 LBFGS steps Proposed step size: 0.0007982997 New energy: -10088.7412420223 LBFGS step = 0.000798300 Function value and RMS = -10088.7412420223 0.0004585731 after 3 LBFGS steps Proposed step size: 0.0013756495 New energy: -10088.7412427878 LBFGS step = 0.001375650 Function value and RMS = -10088.7412427878 0.0005934581 after 4 LBFGS steps Proposed step size: 0.0025286641 New energy: -10088.7412436269 LBFGS step = 0.002528664 Function value and RMS = -10088.7412436269 0.0007459208 after 5 LBFGS steps Proposed step size: 0.0002814754 New energy: -10088.7412444251 LBFGS step = 0.000281475 Function value and RMS = -10088.7412444251 0.0003715640 after 6 LBFGS steps Proposed step size: 0.0004444637 New energy: -10088.7412451319 LBFGS step = 0.000444464 Function value and RMS = -10088.7412451319 0.0004547669 after 7 LBFGS steps Proposed step size: 0.0008460877 New energy: -10088.7412457764 LBFGS step = 0.000846088 Function value and RMS = -10088.7412457764 0.0005139771 after 8 LBFGS steps Proposed step size: 0.0025675994 New energy: -10088.7412456712 LBFGS step = 0.002567599 Function value and RMS = -10088.7412456712 0.0015974816 after 9 LBFGS steps Proposed step size: 0.0000611370 New energy: -10088.7412472591 LBFGS step = 0.000061137 Function value and RMS = -10088.7412472591 0.0004049014 after 10 LBFGS steps Proposed step size: 0.0002742745 New energy: -10088.7412476344 LBFGS step = 0.000274275 Function value and RMS = -10088.7412476344 0.0003133379 after 11 LBFGS steps Proposed step size: 0.0010026433 New energy: -10088.7412481960 LBFGS step = 0.001002643 Function value and RMS = -10088.7412481960 0.0004371188 after 12 LBFGS steps Proposed step size: 0.0013243351 New energy: -10088.7412490230 LBFGS step = 0.001324335 Function value and RMS = -10088.7412490230 0.0005156381 after 13 LBFGS steps Proposed step size: 0.0036643273 New energy: -10088.7412485834 LBFGS step = 0.003664327 Function value and RMS = -10088.7412485834 0.0018053294 after 14 LBFGS steps Proposed step size: 0.0003074499 New energy: -10088.7412507515 LBFGS step = 0.000307450 Function value and RMS = -10088.7412507515 0.0004325731 after 15 LBFGS steps Proposed step size: 0.0000318460 New energy: -10088.7412512135 LBFGS step = 0.000031846 Function value and RMS = -10088.7412512135 0.0003282291 after 16 LBFGS steps Proposed step size: 0.0008017436 New energy: -10088.7412519529 LBFGS step = 0.000801744 Function value and RMS = -10088.7412519529 0.0004377341 after 17 LBFGS steps Proposed step size: 0.0014022686 New energy: -10088.7412528433 LBFGS step = 0.001402269 Function value and RMS = -10088.7412528433 0.0006178821 after 18 LBFGS steps Proposed step size: 0.0027983970 New energy: -10088.7412537858 LBFGS step = 0.002798397 Function value and RMS = -10088.7412537858 0.0005924175 after 19 LBFGS steps Proposed step size: 0.0008726952 New energy: -10088.7412546603 LBFGS step = 0.000872695 Function value and RMS = -10088.7412546603 0.0003958050 after 20 LBFGS steps Proposed step size: 0.0011124325 New energy: -10088.7412555953 LBFGS step = 0.001112433 Function value and RMS = -10088.7412555953 0.0005018767 after 21 LBFGS steps Proposed step size: 0.0011117785 New energy: -10088.7412561746 LBFGS step = 0.001111778 Function value and RMS = -10088.7412561746 0.0007086621 after 22 LBFGS steps Proposed step size: 0.0011127845 New energy: -10088.7412569402 LBFGS step = 0.001112784 Function value and RMS = -10088.7412569402 0.0004609012 after 23 LBFGS steps Proposed step size: 0.0014660982 New energy: -10088.7412578082 LBFGS step = 0.001466098 Function value and RMS = -10088.7412578082 0.0004563811 after 24 LBFGS steps Proposed step size: 0.0012026124 New energy: -10088.7412583521 LBFGS step = 0.001202612 Function value and RMS = -10088.7412583521 0.0006056568 after 25 LBFGS steps Proposed step size: 0.0006530608 New energy: -10088.7412590263 LBFGS step = 0.000653061 Function value and RMS = -10088.7412590263 0.0004836914 after 26 LBFGS steps Proposed step size: 0.0016779755 New energy: -10088.7412600582 LBFGS step = 0.001677975 Function value and RMS = -10088.7412600582 0.0005222815 after 27 LBFGS steps Proposed step size: 0.0011891804 New energy: -10088.7412605369 LBFGS step = 0.001189180 Function value and RMS = -10088.7412605369 0.0006858512 after 28 LBFGS steps Proposed step size: 0.0003828659 New energy: -10088.7412612922 LBFGS step = 0.000382866 Function value and RMS = -10088.7412612922 0.0004823901 after 29 LBFGS steps Proposed step size: 0.0014900281 New energy: -10088.7412623949 LBFGS step = 0.001490028 Function value and RMS = -10088.7412623949 0.0004285416 after 30 LBFGS steps Proposed step size: 0.0011347843 New energy: -10088.7412630981 LBFGS step = 0.001134784 Function value and RMS = -10088.7412630981 0.0005139343 after 31 LBFGS steps Proposed step size: 0.0024243232 New energy: -10088.7412640098 LBFGS step = 0.002424323 Function value and RMS = -10088.7412640098 0.0006165145 after 32 LBFGS steps Proposed step size: 0.0007956411 New energy: -10088.7412648387 LBFGS step = 0.000795641 Function value and RMS = -10088.7412648387 0.0005112728 after 33 LBFGS steps Proposed step size: 0.0003303334 New energy: -10088.7412653379 LBFGS step = 0.000330333 Function value and RMS = -10088.7412653379 0.0004647991 after 34 LBFGS steps Proposed step size: 0.0009320211 New energy: -10088.7412662338 LBFGS step = 0.000932021 Function value and RMS = -10088.7412662338 0.0005269354 after 35 LBFGS steps Proposed step size: 0.0018885032 New energy: -10088.7412667386 LBFGS step = 0.001888503 Function value and RMS = -10088.7412667386 0.0009619315 after 36 LBFGS steps Proposed step size: 0.0006823182 New energy: -10088.7412676085 LBFGS step = 0.000682318 Function value and RMS = -10088.7412676085 0.0004838989 after 37 LBFGS steps Proposed step size: 0.0012076873 New energy: -10088.7412686050 LBFGS step = 0.001207687 Function value and RMS = -10088.7412686050 0.0004130397 after 38 LBFGS steps Proposed step size: 0.0011997025 New energy: -10088.7412691396 LBFGS step = 0.001199703 Function value and RMS = -10088.7412691396 0.0004779932 after 39 LBFGS steps Proposed step size: 0.0025889363 New energy: -10088.7412702758 LBFGS step = 0.002588936 Function value and RMS = -10088.7412702758 0.0009795197 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006011604 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0009795 Beginning of optimization cycle 67. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82125 -7.79852 -7.84397 -10088.741274193861 -10088.741274178959 -10088.741270275787 Predicted gradient component = -0.0000074506 Function value and RMS = -7.7985239086 0.0019555226 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1267323493 ,factor on device: 0.1267323493 ,G norm: 0.1267323493 Proposed step size: 0.0126732349 D,D2,D3,E+,E-,E = -7.74022 -7.79282 -7.68762 -10088.741274151951 -10088.741274139844 -10088.741270275787 Predicted gradient component = -0.0000060536 New energy: -7.7928243349 Function increased from -7.7985239086 to -7.7928243349 - reducing step size to 0.0001606109 D,D2,D3,E+,E-,E = -7.82777 -7.79849 -7.85705 -10088.741274193861 -10088.741274185479 -10088.741270275787 Predicted gradient component = -0.0000041910 New energy: -7.7984852392 LBFGS step = 0.000160611 Function value and RMS = -7.7984852392 0.0095167453 after 1 LBFGS steps Eigenvalue % change = 0.000495858 Proposed step size: 0.000132456 D,D2,D3,E+,E-,E = -7.83708 -7.79853 -7.87563 -10088.741274212487 -10088.741274176165 -10088.741270275787 Predicted gradient component = -0.0000181608 New energy: -7.7985257099 LBFGS step = 0.000132456 Function value and RMS = -7.7985257099 0.0001987362 after 2 LBFGS steps Eigenvalue % change = 0.000518953 Diagonal inverse Hessian elements = 0.0002137943 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798526 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798526 0.000000 0.500000 0.000185 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7412702739 0.0009795197 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0019089086 New energy: -10088.7412714660 LBFGS step = 0.001908909 Function value and RMS = -10088.7412714660 0.0004593507 after 1 LBFGS steps Proposed step size: 0.0003146224 New energy: -10088.7412720742 LBFGS step = 0.000314622 Function value and RMS = -10088.7412720742 0.0003638750 after 2 LBFGS steps Proposed step size: 0.0007420151 New energy: -10088.7412728835 LBFGS step = 0.000742015 Function value and RMS = -10088.7412728835 0.0005704189 after 3 LBFGS steps Proposed step size: 0.0013928093 New energy: -10088.7412736537 LBFGS step = 0.001392809 Function value and RMS = -10088.7412736537 0.0007957986 after 4 LBFGS steps Proposed step size: 0.0007380254 New energy: -10088.7412744313 LBFGS step = 0.000738025 Function value and RMS = -10088.7412744313 0.0005012965 after 5 LBFGS steps Proposed step size: 0.0021799689 New energy: -10088.7412754456 LBFGS step = 0.002179969 Function value and RMS = -10088.7412754456 0.0004130812 after 6 LBFGS steps Proposed step size: 0.0010466619 New energy: -10088.7412760817 LBFGS step = 0.001046662 Function value and RMS = -10088.7412760817 0.0004872820 after 7 LBFGS steps Proposed step size: 0.0023486997 New energy: -10088.7412771415 LBFGS step = 0.002348700 Function value and RMS = -10088.7412771415 0.0004360427 after 8 LBFGS steps Proposed step size: 0.0017513228 New energy: -10088.7412776165 LBFGS step = 0.001751323 Function value and RMS = -10088.7412776165 0.0011928871 after 9 LBFGS steps Proposed step size: 0.0001029583 New energy: -10088.7412785292 LBFGS step = 0.000102958 Function value and RMS = -10088.7412785292 0.0004713600 after 10 LBFGS steps Proposed step size: 0.0000799888 New energy: -10088.7412790051 LBFGS step = 0.000079989 Function value and RMS = -10088.7412790051 0.0003212231 after 11 LBFGS steps Proposed step size: 0.0007355061 New energy: -10088.7412797455 LBFGS step = 0.000735506 Function value and RMS = -10088.7412797455 0.0003979485 after 12 LBFGS steps Proposed step size: 0.0015676331 New energy: -10088.7412806107 LBFGS step = 0.001567633 Function value and RMS = -10088.7412806107 0.0005108871 after 13 LBFGS steps Proposed step size: 0.0035110675 New energy: -10088.7412804142 LBFGS step = 0.003511068 Function value and RMS = -10088.7412804142 0.0013467456 after 14 LBFGS steps Proposed step size: 0.0005227924 New energy: -10088.7412818531 LBFGS step = 0.000522792 Function value and RMS = -10088.7412818531 0.0003313953 after 15 LBFGS steps Proposed step size: 0.0000429195 New energy: -10088.7412821436 LBFGS step = 0.000042920 Function value and RMS = -10088.7412821436 0.0002985268 after 16 LBFGS steps Proposed step size: 0.0006247642 New energy: -10088.7412827965 LBFGS step = 0.000624764 Function value and RMS = -10088.7412827965 0.0003926593 after 17 LBFGS steps Proposed step size: 0.0012580295 New energy: -10088.7412835155 LBFGS step = 0.001258030 Function value and RMS = -10088.7412835155 0.0007234869 after 18 LBFGS steps Proposed step size: 0.0016030446 New energy: -10088.7412843471 LBFGS step = 0.001603045 Function value and RMS = -10088.7412843471 0.0004397142 after 19 LBFGS steps Proposed step size: 0.0008791318 New energy: -10088.7412849553 LBFGS step = 0.000879132 Function value and RMS = -10088.7412849553 0.0003485727 after 20 LBFGS steps Proposed step size: 0.0014150458 New energy: -10088.7412856808 LBFGS step = 0.001415046 Function value and RMS = -10088.7412856808 0.0005956835 after 21 LBFGS steps Proposed step size: 0.0007701556 New energy: -10088.7412861744 LBFGS step = 0.000770156 Function value and RMS = -10088.7412861744 0.0004970001 after 22 LBFGS steps Proposed step size: 0.0006683933 New energy: -10088.7412868356 LBFGS step = 0.000668393 Function value and RMS = -10088.7412868356 0.0004504052 after 23 LBFGS steps Proposed step size: 0.0015220270 New energy: -10088.7412875835 LBFGS step = 0.001522027 Function value and RMS = -10088.7412875835 0.0006440557 after 24 LBFGS steps Proposed step size: 0.0012242724 New energy: -10088.7412882159 LBFGS step = 0.001224272 Function value and RMS = -10088.7412882159 0.0006170721 after 25 LBFGS steps Proposed step size: 0.0002032939 New energy: -10088.7412886815 LBFGS step = 0.000203294 Function value and RMS = -10088.7412886815 0.0004268332 after 26 LBFGS steps Proposed step size: 0.0011257016 New energy: -10088.7412896110 LBFGS step = 0.001125702 Function value and RMS = -10088.7412896110 0.0003920832 after 27 LBFGS steps Proposed step size: 0.0008945743 New energy: -10088.7412901772 LBFGS step = 0.000894574 Function value and RMS = -10088.7412901772 0.0004669095 after 28 LBFGS steps Proposed step size: 0.0024419624 New energy: -10088.7412910936 LBFGS step = 0.002441962 Function value and RMS = -10088.7412910936 0.0005341917 after 29 LBFGS steps Proposed step size: 0.0009954194 New energy: -10088.7412917390 LBFGS step = 0.000995419 Function value and RMS = -10088.7412917390 0.0006347277 after 30 LBFGS steps Proposed step size: 0.0001746437 New energy: -10088.7412922774 LBFGS step = 0.000174644 Function value and RMS = -10088.7412922774 0.0004358901 after 31 LBFGS steps Proposed step size: 0.0003791435 New energy: -10088.7412929786 LBFGS step = 0.000379144 Function value and RMS = -10088.7412929786 0.0003897912 after 32 LBFGS steps Proposed step size: 0.0009015380 New energy: -10088.7412936091 LBFGS step = 0.000901538 Function value and RMS = -10088.7412936091 0.0005181494 after 33 LBFGS steps Proposed step size: 0.0016460753 New energy: -10088.7412944119 LBFGS step = 0.001646075 Function value and RMS = -10088.7412944119 0.0004874791 after 34 LBFGS steps Proposed step size: 0.0011842572 New energy: -10088.7412950192 LBFGS step = 0.001184257 Function value and RMS = -10088.7412950192 0.0005028934 after 35 LBFGS steps Proposed step size: 0.0008328164 New energy: -10088.7412956022 LBFGS step = 0.000832816 Function value and RMS = -10088.7412956022 0.0003879778 after 36 LBFGS steps Proposed step size: 0.0005540901 New energy: -10088.7412961628 LBFGS step = 0.000554090 Function value and RMS = -10088.7412961628 0.0003832021 after 37 LBFGS steps Proposed step size: 0.0008388620 New energy: -10088.7412968213 LBFGS step = 0.000838862 Function value and RMS = -10088.7412968213 0.0005165065 after 38 LBFGS steps Proposed step size: 0.0010874637 New energy: -10088.7412974294 LBFGS step = 0.001087464 Function value and RMS = -10088.7412974294 0.0005572530 after 39 LBFGS steps Proposed step size: 0.0005313134 New energy: -10088.7412979873 LBFGS step = 0.000531313 Function value and RMS = -10088.7412979873 0.0003864188 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005084798 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003864 Beginning of optimization cycle 68. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.91624 -7.79778 -8.03470 -10088.741301967762 -10088.741301923059 -10088.741297987290 Predicted gradient component = -0.0000223517 Function value and RMS = -7.7977832366 0.0016377356 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1061373976 ,factor on device: 0.1061373976 ,G norm: 0.1061373976 Proposed step size: 0.0106137398 D,D2,D3,E+,E-,E = -7.83056 -7.79510 -7.86602 -10088.741301924922 -10088.741301880218 -10088.741297987290 Predicted gradient component = -0.0000223517 New energy: -7.7950984843 Function increased from -7.7977832366 to -7.7950984843 - reducing step size to 0.0001126515 D,D2,D3,E+,E-,E = -7.88271 -7.79777 -7.96766 -10088.741301947273 -10088.741301910020 -10088.741297987290 Predicted gradient component = -0.0000186265 New energy: -7.7977671640 LBFGS step = 0.000112651 Function value and RMS = -7.7977671640 0.0062965989 after 1 LBFGS steps Eigenvalue % change = 0.000206119 Proposed step size: 0.000087592 D,D2,D3,E+,E-,E = -7.91624 -7.79778 -8.03470 -10088.741301947273 -10088.741301943548 -10088.741297987290 Predicted gradient component = -0.0000018626 New energy: -7.7977846336 LBFGS step = 0.000087592 Function value and RMS = -7.7977846336 0.0003023280 after 2 LBFGS steps Eigenvalue % change = 0.000224033 Proposed step size: 0.000004268 D,D2,D3,E+,E-,E = -7.92183 -7.79778 -8.04587 -10088.741301972419 -10088.741301923990 -10088.741297987290 Predicted gradient component = -0.0000242144 New energy: -7.7977847137 LBFGS step = 0.000004268 Function value and RMS = -7.7977847137 0.0002602033 after 3 LBFGS steps Eigenvalue % change = 0.000001027 Diagonal inverse Hessian elements = 0.0006795510 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797785 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.797785 -0.000000 0.500000 0.000138 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7412979910 0.0003864188 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0009529692 New energy: -10088.7412987528 LBFGS step = 0.000952969 Function value and RMS = -10088.7412987528 0.0004172043 after 1 LBFGS steps Proposed step size: 0.0010353299 New energy: -10088.7412992408 LBFGS step = 0.001035330 Function value and RMS = -10088.7412992408 0.0005631266 after 2 LBFGS steps Proposed step size: 0.0015272001 New energy: -10088.7413001284 LBFGS step = 0.001527200 Function value and RMS = -10088.7413001284 0.0004357371 after 3 LBFGS steps Proposed step size: 0.0010993022 New energy: -10088.7413007179 LBFGS step = 0.001099302 Function value and RMS = -10088.7413007179 0.0005506412 after 4 LBFGS steps Proposed step size: 0.0004272689 New energy: -10088.7413013754 LBFGS step = 0.000427269 Function value and RMS = -10088.7413013754 0.0004127722 after 5 LBFGS steps Proposed step size: 0.0004179284 New energy: -10088.7413019026 LBFGS step = 0.000417928 Function value and RMS = -10088.7413019026 0.0004174757 after 6 LBFGS steps Proposed step size: 0.0010243780 New energy: -10088.7413025238 LBFGS step = 0.001024378 Function value and RMS = -10088.7413025238 0.0006784463 after 7 LBFGS steps Proposed step size: 0.0006930380 New energy: -10088.7413031459 LBFGS step = 0.000693038 Function value and RMS = -10088.7413031459 0.0003872613 after 8 LBFGS steps Proposed step size: 0.0008250087 New energy: -10088.7413037000 LBFGS step = 0.000825009 Function value and RMS = -10088.7413037000 0.0003731940 after 9 LBFGS steps Proposed step size: 0.0009221032 New energy: -10088.7413042430 LBFGS step = 0.000922103 Function value and RMS = -10088.7413042430 0.0004664013 after 10 LBFGS steps Proposed step size: 0.0013457770 New energy: -10088.7413047682 LBFGS step = 0.001345777 Function value and RMS = -10088.7413047682 0.0005836421 after 11 LBFGS steps Proposed step size: 0.0003370547 New energy: -10088.7413052330 LBFGS step = 0.000337055 Function value and RMS = -10088.7413052330 0.0003552336 after 12 LBFGS steps Proposed step size: 0.0003611622 New energy: -10088.7413058421 LBFGS step = 0.000361162 Function value and RMS = -10088.7413058421 0.0003806006 after 13 LBFGS steps Proposed step size: 0.0005336076 New energy: -10088.7413062500 LBFGS step = 0.000533608 Function value and RMS = -10088.7413062500 0.0004486208 after 14 LBFGS steps Proposed step size: 0.0015741176 New energy: -10088.7413069773 LBFGS step = 0.001574118 Function value and RMS = -10088.7413069773 0.0006984296 after 15 LBFGS steps Proposed step size: 0.0007379460 New energy: -10088.7413076246 LBFGS step = 0.000737946 Function value and RMS = -10088.7413076246 0.0004055435 after 16 LBFGS steps Proposed step size: 0.0003916425 New energy: -10088.7413080428 LBFGS step = 0.000391643 Function value and RMS = -10088.7413080428 0.0003690454 after 17 LBFGS steps Proposed step size: 0.0007558870 New energy: -10088.7413085196 LBFGS step = 0.000755887 Function value and RMS = -10088.7413085196 0.0003944098 after 18 LBFGS steps Proposed step size: 0.0013533438 New energy: -10088.7413089722 LBFGS step = 0.001353344 Function value and RMS = -10088.7413089722 0.0009540815 after 19 LBFGS steps Proposed step size: 0.0003321491 New energy: -10088.7413096083 LBFGS step = 0.000332149 Function value and RMS = -10088.7413096083 0.0004002401 after 20 LBFGS steps Proposed step size: 0.0003286413 New energy: -10088.7413100610 LBFGS step = 0.000328641 Function value and RMS = -10088.7413100610 0.0003125476 after 21 LBFGS steps Proposed step size: 0.0005347428 New energy: -10088.7413104633 LBFGS step = 0.000534743 Function value and RMS = -10088.7413104633 0.0003839262 after 22 LBFGS steps Proposed step size: 0.0010274995 New energy: -10088.7413112307 LBFGS step = 0.001027500 Function value and RMS = -10088.7413112307 0.0004909839 after 23 LBFGS steps Proposed step size: 0.0022059526 New energy: -10088.7413115930 LBFGS step = 0.002205953 Function value and RMS = -10088.7413115930 0.0009417136 after 24 LBFGS steps Proposed step size: 0.0002236170 New energy: -10088.7413124666 LBFGS step = 0.000223617 Function value and RMS = -10088.7413124666 0.0003160283 after 25 LBFGS steps Proposed step size: 0.0000294976 New energy: -10088.7413127180 LBFGS step = 0.000029498 Function value and RMS = -10088.7413127180 0.0003234427 after 26 LBFGS steps Proposed step size: 0.0004634349 New energy: -10088.7413132535 LBFGS step = 0.000463435 Function value and RMS = -10088.7413132535 0.0004221341 after 27 LBFGS steps Proposed step size: 0.0013317692 New energy: -10088.7413137229 LBFGS step = 0.001331769 Function value and RMS = -10088.7413137229 0.0009877212 after 28 LBFGS steps Proposed step size: 0.0008133028 New energy: -10088.7413146328 LBFGS step = 0.000813303 Function value and RMS = -10088.7413146328 0.0004336104 after 29 LBFGS steps Proposed step size: 0.0008042083 New energy: -10088.7413150715 LBFGS step = 0.000804208 Function value and RMS = -10088.7413150715 0.0003360556 after 30 LBFGS steps Proposed step size: 0.0009724213 New energy: -10088.7413157132 LBFGS step = 0.000972421 Function value and RMS = -10088.7413157132 0.0004038851 after 31 LBFGS steps Proposed step size: 0.0013455603 New energy: -10088.7413163576 LBFGS step = 0.001345560 Function value and RMS = -10088.7413163576 0.0005786783 after 32 LBFGS steps Proposed step size: 0.0018709532 New energy: -10088.7413170701 LBFGS step = 0.001870953 Function value and RMS = -10088.7413170701 0.0005762762 after 33 LBFGS steps Proposed step size: 0.0000499412 New energy: -10088.7413176969 LBFGS step = 0.000049941 Function value and RMS = -10088.7413176969 0.0003273222 after 34 LBFGS steps Proposed step size: 0.0000904045 New energy: -10088.7413182510 LBFGS step = 0.000090404 Function value and RMS = -10088.7413182510 0.0004031361 after 35 LBFGS steps Proposed step size: 0.0006216867 New energy: -10088.7413187716 LBFGS step = 0.000621687 Function value and RMS = -10088.7413187716 0.0004962634 after 36 LBFGS steps Proposed step size: 0.0018816549 New energy: -10088.7413194245 LBFGS step = 0.001881655 Function value and RMS = -10088.7413194245 0.0006070528 after 37 LBFGS steps Proposed step size: 0.0008112365 New energy: -10088.7413199283 LBFGS step = 0.000811236 Function value and RMS = -10088.7413199283 0.0003611886 after 38 LBFGS steps Proposed step size: 0.0005738869 New energy: -10088.7413203064 LBFGS step = 0.000573887 Function value and RMS = -10088.7413203064 0.0003622379 after 39 LBFGS steps Proposed step size: 0.0008087650 New energy: -10088.7413208233 LBFGS step = 0.000808765 Function value and RMS = -10088.7413208233 0.0004298629 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0015352607 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004299 Beginning of optimization cycle 69. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74115 -7.79613 -7.68618 -10088.741324677132 -10088.741324710660 -10088.741320823319 Predicted gradient component = 0.0000167638 Function value and RMS = -7.7961300508 0.0012035774 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0780007331 ,factor on device: 0.0780007331 ,G norm: 0.0780007331 Proposed step size: 0.0078000733 D,D2,D3,E+,E-,E = -7.72066 -7.79581 -7.64551 -10088.741324690171 -10088.741324677132 -10088.741320823319 Predicted gradient component = -0.0000065193 New energy: -7.7958149041 LBFGS step = 0.000608411 Function value and RMS = -7.7958149041 0.0220059705 after 1 LBFGS steps Eigenvalue % change = 0.004042511 Proposed step size: 0.000554687 D,D2,D3,E+,E-,E = -7.75792 -7.79613 -7.71970 -10088.741324704140 -10088.741324700415 -10088.741320823319 Predicted gradient component = -0.0000018626 New energy: -7.7961323822 LBFGS step = 0.000554687 Function value and RMS = -7.7961323822 0.0005427096 after 2 LBFGS steps Eigenvalue % change = 0.004072251 Proposed step size: 0.000012008 D,D2,D3,E+,E-,E = -7.74022 -7.79613 -7.68431 -10088.741324698552 -10088.741324688308 -10088.741320823319 Predicted gradient component = -0.0000051223 New energy: -7.7961326587 LBFGS step = 0.000012008 Function value and RMS = -7.7961326587 0.0004541192 after 3 LBFGS steps Eigenvalue % change = 0.000003546 Proposed step size: 0.000021624 D,D2,D3,E+,E-,E = -7.78493 -7.79613 -7.77372 -10088.741324701346 -10088.741324730217 -10088.741320823319 Predicted gradient component = 0.0000144355 New energy: -7.7961329972 LBFGS step = 0.000021624 Function value and RMS = -7.7961329972 0.0003809542 after 4 LBFGS steps Eigenvalue % change = 0.000004343 Proposed step size: 0.000034962 D,D2,D3,E+,E-,E = -7.75885 -7.79613 -7.72156 -10088.741324698552 -10088.741324706934 -10088.741320823319 Predicted gradient component = 0.0000041910 New energy: -7.7961332368 LBFGS step = 0.000034962 Function value and RMS = -7.7961332368 0.0004735104 after 5 LBFGS steps Eigenvalue % change = 0.000003074 Proposed step size: 0.000025260 D,D2,D3,E+,E-,E = -7.75326 -7.79613 -7.71039 -10088.741324682720 -10088.741324717179 -10088.741320823319 Predicted gradient component = 0.0000172295 New energy: -7.7961333391 LBFGS step = 0.000025260 Function value and RMS = -7.7961333391 0.0004735373 after 6 LBFGS steps Eigenvalue % change = 0.000001311 Proposed step size: 0.000007095 D,D2,D3,E+,E-,E = -7.76909 -7.79613 -7.74205 -10088.741324694827 -10088.741324720904 -10088.741320823319 Predicted gradient component = 0.0000130385 New energy: -7.7961334572 LBFGS step = 0.000007095 Function value and RMS = -7.7961334572 0.0002012556 after 7 LBFGS steps Eigenvalue % change = 0.000001515 Diagonal inverse Hessian elements = 0.0001919202 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.796133 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796133 -0.000000 0.500000 0.000175 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7413208392 0.0004298629 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0015135177 New energy: -10088.7413212527 LBFGS step = 0.001513518 Function value and RMS = -10088.7413212527 0.0008846499 after 1 LBFGS steps Proposed step size: 0.0002236178 New energy: -10088.7413219269 LBFGS step = 0.000223618 Function value and RMS = -10088.7413219269 0.0003829677 after 2 LBFGS steps Proposed step size: 0.0001605584 New energy: -10088.7413223479 LBFGS step = 0.000160558 Function value and RMS = -10088.7413223479 0.0003216543 after 3 LBFGS steps Proposed step size: 0.0004571480 New energy: -10088.7413227623 LBFGS step = 0.000457148 Function value and RMS = -10088.7413227623 0.0003988404 after 4 LBFGS steps Proposed step size: 0.0012035982 New energy: -10088.7413234748 LBFGS step = 0.001203598 Function value and RMS = -10088.7413234748 0.0005074149 after 5 LBFGS steps Proposed step size: 0.0025263661 New energy: -10088.7413237784 LBFGS step = 0.002526366 Function value and RMS = -10088.7413237784 0.0009991370 after 6 LBFGS steps Proposed step size: 0.0000811756 New energy: -10088.7413246958 LBFGS step = 0.000081176 Function value and RMS = -10088.7413246958 0.0003203721 after 7 LBFGS steps Proposed step size: 0.0001208711 New energy: -10088.7413249789 LBFGS step = 0.000120871 Function value and RMS = -10088.7413249789 0.0003032961 after 8 LBFGS steps Proposed step size: 0.0006135421 New energy: -10088.7413253961 LBFGS step = 0.000613542 Function value and RMS = -10088.7413253961 0.0003984699 after 9 LBFGS steps Proposed step size: 0.0011001220 New energy: -10088.7413259316 LBFGS step = 0.001100122 Function value and RMS = -10088.7413259316 0.0008071535 after 10 LBFGS steps Proposed step size: 0.0008300974 New energy: -10088.7413265901 LBFGS step = 0.000830097 Function value and RMS = -10088.7413265901 0.0003938885 after 11 LBFGS steps Proposed step size: 0.0007396700 New energy: -10088.7413271107 LBFGS step = 0.000739670 Function value and RMS = -10088.7413271107 0.0003194446 after 12 LBFGS steps Proposed step size: 0.0007669040 New energy: -10088.7413275065 LBFGS step = 0.000766904 Function value and RMS = -10088.7413275065 0.0004084624 after 13 LBFGS steps Proposed step size: 0.0014673279 New energy: -10088.7413281258 LBFGS step = 0.001467328 Function value and RMS = -10088.7413281258 0.0007311270 after 14 LBFGS steps Proposed step size: 0.0009555639 New energy: -10088.7413287936 LBFGS step = 0.000955564 Function value and RMS = -10088.7413287936 0.0004191888 after 15 LBFGS steps Proposed step size: 0.0005650361 New energy: -10088.7413294166 LBFGS step = 0.000565036 Function value and RMS = -10088.7413294166 0.0003298638 after 16 LBFGS steps Proposed step size: 0.0008067477 New energy: -10088.7413299698 LBFGS step = 0.000806748 Function value and RMS = -10088.7413299698 0.0004515261 after 17 LBFGS steps Proposed step size: 0.0011708331 New energy: -10088.7413303722 LBFGS step = 0.001170833 Function value and RMS = -10088.7413303722 0.0007083616 after 18 LBFGS steps Proposed step size: 0.0005481063 New energy: -10088.7413309356 LBFGS step = 0.000548106 Function value and RMS = -10088.7413309356 0.0004182574 after 19 LBFGS steps Proposed step size: 0.0010305600 New energy: -10088.7413315922 LBFGS step = 0.001030560 Function value and RMS = -10088.7413315922 0.0003530074 after 20 LBFGS steps Proposed step size: 0.0007192885 New energy: -10088.7413320420 LBFGS step = 0.000719289 Function value and RMS = -10088.7413320420 0.0004127755 after 21 LBFGS steps Proposed step size: 0.0019192294 New energy: -10088.7413326083 LBFGS step = 0.001919229 Function value and RMS = -10088.7413326083 0.0007915063 after 22 LBFGS steps Proposed step size: 0.0005222270 New energy: -10088.7413333347 LBFGS step = 0.000522227 Function value and RMS = -10088.7413333347 0.0003889136 after 23 LBFGS steps Proposed step size: 0.0001582001 New energy: -10088.7413337715 LBFGS step = 0.000158200 Function value and RMS = -10088.7413337715 0.0003546760 after 24 LBFGS steps Proposed step size: 0.0005116370 New energy: -10088.7413343275 LBFGS step = 0.000511637 Function value and RMS = -10088.7413343275 0.0004460870 after 25 LBFGS steps Proposed step size: 0.0013251631 New energy: -10088.7413348425 LBFGS step = 0.001325163 Function value and RMS = -10088.7413348425 0.0008431036 after 26 LBFGS steps Proposed step size: 0.0005884321 New energy: -10088.7413355038 LBFGS step = 0.000588432 Function value and RMS = -10088.7413355038 0.0004163129 after 27 LBFGS steps Proposed step size: 0.0008685173 New energy: -10088.7413360225 LBFGS step = 0.000868517 Function value and RMS = -10088.7413360225 0.0003283258 after 28 LBFGS steps Proposed step size: 0.0007219092 New energy: -10088.7413363727 LBFGS step = 0.000721909 Function value and RMS = -10088.7413363727 0.0003924344 after 29 LBFGS steps Proposed step size: 0.0014435445 New energy: -10088.7413371159 LBFGS step = 0.001443544 Function value and RMS = -10088.7413371159 0.0007020416 after 30 LBFGS steps Proposed step size: 0.0014814026 New energy: -10088.7413378581 LBFGS step = 0.001481403 Function value and RMS = -10088.7413378581 0.0004700985 after 31 LBFGS steps Proposed step size: 0.0000634127 New energy: -10088.7413383182 LBFGS step = 0.000063413 Function value and RMS = -10088.7413383182 0.0003177497 after 32 LBFGS steps Proposed step size: 0.0002166209 New energy: -10088.7413389590 LBFGS step = 0.000216621 Function value and RMS = -10088.7413389590 0.0004245569 after 33 LBFGS steps Proposed step size: 0.0007443227 New energy: -10088.7413393529 LBFGS step = 0.000744323 Function value and RMS = -10088.7413393529 0.0006505862 after 34 LBFGS steps Proposed step size: 0.0005781117 New energy: -10088.7413398651 LBFGS step = 0.000578112 Function value and RMS = -10088.7413398651 0.0004539784 after 35 LBFGS steps Proposed step size: 0.0017161465 New energy: -10088.7413406605 LBFGS step = 0.001716147 Function value and RMS = -10088.7413406605 0.0003754065 after 36 LBFGS steps Proposed step size: 0.0007685251 New energy: -10088.7413409092 LBFGS step = 0.000768525 Function value and RMS = -10088.7413409092 0.0004699707 after 37 LBFGS steps Proposed step size: 0.0006811483 New energy: -10088.7413414316 LBFGS step = 0.000681148 Function value and RMS = -10088.7413414316 0.0004475986 after 38 LBFGS steps Proposed step size: 0.0029562912 New energy: -10088.7413413934 LBFGS step = 0.002956291 Function value and RMS = -10088.7413413934 0.0015823679 after 39 LBFGS steps Proposed step size: 0.0002999388 New energy: -10088.7413429413 LBFGS step = 0.000299939 Function value and RMS = -10088.7413429413 0.0003112478 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003064360 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003112 Beginning of optimization cycle 70. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81007 -7.79658 -7.82356 -10088.741346870549 -10088.741346822120 -10088.741342941299 Predicted gradient component = -0.0000242144 Function value and RMS = -7.7965790230 0.0020599477 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1334998720 ,factor on device: 0.1334998720 ,G norm: 0.1334998720 Proposed step size: 0.0133499872 D,D2,D3,E+,E-,E = -7.81380 -7.78966 -7.83793 -10088.741346845403 -10088.741346850991 -10088.741342941299 Predicted gradient component = 0.0000027940 New energy: -7.7896584975 Function increased from -7.7965790230 to -7.7896584975 - reducing step size to 0.0001782222 D,D2,D3,E+,E-,E = -7.82218 -7.79653 -7.84783 -10088.741346874274 -10088.741346830502 -10088.741342941299 Predicted gradient component = -0.0000218861 New energy: -7.7965312136 LBFGS step = 0.000178222 Function value and RMS = -7.7965312136 0.0105239986 after 1 LBFGS steps Eigenvalue % change = 0.000613214 Proposed step size: 0.000147937 D,D2,D3,E+,E-,E = -7.84174 -7.79658 -7.88689 -10088.741346881725 -10088.741346842609 -10088.741342941299 Predicted gradient component = -0.0000195578 New energy: -7.7965810356 LBFGS step = 0.000147937 Function value and RMS = -7.7965810356 0.0002222630 after 2 LBFGS steps Eigenvalue % change = 0.000639024 Diagonal inverse Hessian elements = 0.0002153554 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796581 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796581 0.000000 0.500000 0.000162 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7413429255 0.0003112478 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002660667 New energy: -10088.7413431173 LBFGS step = 0.000266067 Function value and RMS = -10088.7413431173 0.0002473376 after 1 LBFGS steps Proposed step size: 0.0005467398 New energy: -10088.7413437404 LBFGS step = 0.000546740 Function value and RMS = -10088.7413437404 0.0003459827 after 2 LBFGS steps Proposed step size: 0.0014911629 New energy: -10088.7413439341 LBFGS step = 0.001491163 Function value and RMS = -10088.7413439341 0.0010255866 after 3 LBFGS steps Proposed step size: 0.0002258003 New energy: -10088.7413446074 LBFGS step = 0.000225800 Function value and RMS = -10088.7413446074 0.0003734891 after 4 LBFGS steps Proposed step size: 0.0006349914 New energy: -10088.7413448878 LBFGS step = 0.000634991 Function value and RMS = -10088.7413448878 0.0002562352 after 5 LBFGS steps Proposed step size: 0.0010766632 New energy: -10088.7413453003 LBFGS step = 0.001076663 Function value and RMS = -10088.7413453003 0.0003447348 after 6 LBFGS steps Proposed step size: 0.0009960040 New energy: -10088.7413458116 LBFGS step = 0.000996004 Function value and RMS = -10088.7413458116 0.0003837696 after 7 LBFGS steps Proposed step size: 0.0027112445 New energy: -10088.7413452351 LBFGS step = 0.002711244 Function value and RMS = -10088.7413452351 0.0016555027 after 8 LBFGS steps Proposed step size: 0.0008307373 New energy: -10088.7413469050 LBFGS step = 0.000830737 Function value and RMS = -10088.7413469050 0.0003389772 after 9 LBFGS steps Proposed step size: 0.0001940356 New energy: -10088.7413471397 LBFGS step = 0.000194036 Function value and RMS = -10088.7413471397 0.0002432053 after 10 LBFGS steps Proposed step size: 0.0003232738 New energy: -10088.7413475728 LBFGS step = 0.000323274 Function value and RMS = -10088.7413475728 0.0003190891 after 11 LBFGS steps Proposed step size: 0.0008025458 New energy: -10088.7413480813 LBFGS step = 0.000802546 Function value and RMS = -10088.7413480813 0.0003754615 after 12 LBFGS steps Proposed step size: 0.0028644021 New energy: -10088.7413478028 LBFGS step = 0.002864402 Function value and RMS = -10088.7413478028 0.0013265747 after 13 LBFGS steps Proposed step size: 0.0004761590 New energy: -10088.7413490582 LBFGS step = 0.000476159 Function value and RMS = -10088.7413490582 0.0002827247 after 14 LBFGS steps Proposed step size: 0.0000999137 New energy: -10088.7413491765 LBFGS step = 0.000099914 Function value and RMS = -10088.7413491765 0.0002506762 after 15 LBFGS steps Proposed step size: 0.0006983225 New energy: -10088.7413496971 LBFGS step = 0.000698323 Function value and RMS = -10088.7413496971 0.0003371464 after 16 LBFGS steps Proposed step size: 0.0010403522 New energy: -10088.7413502038 LBFGS step = 0.001040352 Function value and RMS = -10088.7413502038 0.0007207892 after 17 LBFGS steps Proposed step size: 0.0010169446 New energy: -10088.7413508007 LBFGS step = 0.001016945 Function value and RMS = -10088.7413508007 0.0003677066 after 18 LBFGS steps Proposed step size: 0.0006116097 New energy: -10088.7413511556 LBFGS step = 0.000611610 Function value and RMS = -10088.7413511556 0.0002815059 after 19 LBFGS steps Proposed step size: 0.0007471753 New energy: -10088.7413516706 LBFGS step = 0.000747175 Function value and RMS = -10088.7413516706 0.0003752709 after 20 LBFGS steps Proposed step size: 0.0012296173 New energy: -10088.7413519761 LBFGS step = 0.001229617 Function value and RMS = -10088.7413519761 0.0006382674 after 21 LBFGS steps Proposed step size: 0.0004839730 New energy: -10088.7413524529 LBFGS step = 0.000483973 Function value and RMS = -10088.7413524529 0.0003726267 after 22 LBFGS steps Proposed step size: 0.0007804726 New energy: -10088.7413529493 LBFGS step = 0.000780473 Function value and RMS = -10088.7413529493 0.0003152694 after 23 LBFGS steps Proposed step size: 0.0007122772 New energy: -10088.7413533665 LBFGS step = 0.000712277 Function value and RMS = -10088.7413533665 0.0003820550 after 24 LBFGS steps Proposed step size: 0.0017176839 New energy: -10088.7413539197 LBFGS step = 0.001717684 Function value and RMS = -10088.7413539197 0.0006326180 after 25 LBFGS steps Proposed step size: 0.0007100325 New energy: -10088.7413544999 LBFGS step = 0.000710033 Function value and RMS = -10088.7413544999 0.0003454263 after 26 LBFGS steps Proposed step size: 0.0004669995 New energy: -10088.7413548976 LBFGS step = 0.000466999 Function value and RMS = -10088.7413548976 0.0003311066 after 27 LBFGS steps Proposed step size: 0.0007128430 New energy: -10088.7413553055 LBFGS step = 0.000712843 Function value and RMS = -10088.7413553055 0.0004108520 after 28 LBFGS steps Proposed step size: 0.0014111270 New energy: -10088.7413556725 LBFGS step = 0.001411127 Function value and RMS = -10088.7413556725 0.0007357394 after 29 LBFGS steps Proposed step size: 0.0002422978 New energy: -10088.7413561940 LBFGS step = 0.000242298 Function value and RMS = -10088.7413561940 0.0003367181 after 30 LBFGS steps Proposed step size: 0.0004263154 New energy: -10088.7413565628 LBFGS step = 0.000426315 Function value and RMS = -10088.7413565628 0.0003014614 after 31 LBFGS steps Proposed step size: 0.0006152614 New energy: -10088.7413568133 LBFGS step = 0.000615261 Function value and RMS = -10088.7413568133 0.0003528776 after 32 LBFGS steps Proposed step size: 0.0012203167 New energy: -10088.7413574494 LBFGS step = 0.001220317 Function value and RMS = -10088.7413574494 0.0005167292 after 33 LBFGS steps Proposed step size: 0.0020787172 New energy: -10088.7413578443 LBFGS step = 0.002078717 Function value and RMS = -10088.7413578443 0.0007006140 after 34 LBFGS steps Proposed step size: 0.0003048893 New energy: -10088.7413582802 LBFGS step = 0.000304889 Function value and RMS = -10088.7413582802 0.0002738987 after 35 LBFGS steps Proposed step size: 0.0000341962 New energy: -10088.7413586276 LBFGS step = 0.000034196 Function value and RMS = -10088.7413586276 0.0002898432 after 36 LBFGS steps Proposed step size: 0.0003998473 New energy: -10088.7413589982 LBFGS step = 0.000399847 Function value and RMS = -10088.7413589982 0.0003641103 after 37 LBFGS steps Proposed step size: 0.0012676388 New energy: -10088.7413594676 LBFGS step = 0.001267639 Function value and RMS = -10088.7413594676 0.0006651143 after 38 LBFGS steps Proposed step size: 0.0014188695 New energy: -10088.7413600851 LBFGS step = 0.001418869 Function value and RMS = -10088.7413600851 0.0003714140 after 39 LBFGS steps Proposed step size: 0.0005152814 New energy: -10088.7413604055 LBFGS step = 0.000515281 Function value and RMS = -10088.7413604055 0.0002824956 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008050864 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002825 Beginning of optimization cycle 71. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.91531 -7.79681 -8.03382 -10088.741364365444 -10088.741364360787 -10088.741360405460 Predicted gradient component = -0.0000023283 Function value and RMS = -7.7968060784 0.0017246160 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1117678929 ,factor on device: 0.1117678929 ,G norm: 0.1117678929 Proposed step size: 0.0111767893 D,D2,D3,E+,E-,E = -7.90879 -7.79438 -8.02320 -10088.741364349611 -10088.741364370100 -10088.741360405460 Predicted gradient component = 0.0000102445 New energy: -7.7943791704 Function increased from -7.7968060784 to -7.7943791704 - reducing step size to 0.0001249206 D,D2,D3,E+,E-,E = -7.84919 -7.79679 -7.90158 -10088.741364349611 -10088.741364310496 -10088.741360405460 Predicted gradient component = -0.0000195578 New energy: -7.7967944044 LBFGS step = 0.000124921 Function value and RMS = -7.7967944044 0.0055202621 after 1 LBFGS steps Eigenvalue % change = 0.000149728 Proposed step size: 0.000085658 D,D2,D3,E+,E-,E = -7.93859 -7.79681 -8.08038 -10088.741364397109 -10088.741364352405 -10088.741360405460 Predicted gradient component = -0.0000223517 New energy: -7.7968085414 LBFGS step = 0.000085658 Function value and RMS = -7.7968085414 0.0005414059 after 2 LBFGS steps Eigenvalue % change = 0.000181318 Proposed step size: 0.000008956 D,D2,D3,E+,E-,E = -7.89948 -7.79681 -8.00215 -10088.741364373825 -10088.741364336573 -10088.741360405460 Predicted gradient component = -0.0000186265 New energy: -7.7968088255 LBFGS step = 0.000008956 Function value and RMS = -7.7968088255 0.0004056889 after 3 LBFGS steps Eigenvalue % change = 0.000003643 Proposed step size: 0.000040490 D,D2,D3,E+,E-,E = -7.89482 -7.79681 -7.99283 -10088.741364356130 -10088.741364349611 -10088.741360405460 Predicted gradient component = -0.0000032596 New energy: -7.7968093316 LBFGS step = 0.000040490 Function value and RMS = -7.7968093316 0.0005063263 after 4 LBFGS steps Eigenvalue % change = 0.000006491 Proposed step size: 0.000030331 D,D2,D3,E+,E-,E = -7.89855 -7.79681 -8.00028 -10088.741364375688 -10088.741364333779 -10088.741360405460 Predicted gradient component = -0.0000209548 New energy: -7.7968092449 LBFGS step = 0.000030331 Function value and RMS = -7.7968092449 0.0010788659 after 5 LBFGS steps Eigenvalue % change = 0.000001112 Proposed step size: 0.000012787 D,D2,D3,E+,E-,E = -7.90879 -7.79681 -8.02077 -10088.741364347748 -10088.741364371963 -10088.741360405460 Predicted gradient component = 0.0000121072 New energy: -7.7968095486 LBFGS step = 0.000012787 Function value and RMS = -7.7968095486 0.0003120017 after 6 LBFGS steps Eigenvalue % change = 0.000003896 Proposed step size: 0.000005560 D,D2,D3,E+,E-,E = -7.88178 -7.79681 -7.96676 -10088.741364341229 -10088.741364351474 -10088.741360405460 Predicted gradient component = 0.0000051223 New energy: -7.7968096455 LBFGS step = 0.000005560 Function value and RMS = -7.7968096455 0.0002342187 after 7 LBFGS steps Eigenvalue % change = 0.000001242 Diagonal inverse Hessian elements = 0.0002188925 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.796810 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.796810 0.000000 0.500000 0.000212 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7413603794 0.0002824956 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0011640025 New energy: -10088.7413610201 LBFGS step = 0.001164002 Function value and RMS = -10088.7413610201 0.0004449005 after 1 LBFGS steps Proposed step size: 0.0010175588 New energy: -10088.7413613703 LBFGS step = 0.001017559 Function value and RMS = -10088.7413613703 0.0006385281 after 2 LBFGS steps Proposed step size: 0.0003313180 New energy: -10088.7413618462 LBFGS step = 0.000331318 Function value and RMS = -10088.7413618462 0.0004113142 after 3 LBFGS steps Proposed step size: 0.0008280140 New energy: -10088.7413624907 LBFGS step = 0.000828014 Function value and RMS = -10088.7413624907 0.0003262325 after 4 LBFGS steps Proposed step size: 0.0005492412 New energy: -10088.7413627151 LBFGS step = 0.000549241 Function value and RMS = -10088.7413627151 0.0004003323 after 5 LBFGS steps Proposed step size: 0.0015547301 New energy: -10088.7413634760 LBFGS step = 0.001554730 Function value and RMS = -10088.7413634760 0.0004032303 after 6 LBFGS steps Proposed step size: 0.0013801782 New energy: -10088.7413640041 LBFGS step = 0.001380178 Function value and RMS = -10088.7413640041 0.0006756847 after 7 LBFGS steps Proposed step size: 0.0006767880 New energy: -10088.7413645089 LBFGS step = 0.000676788 Function value and RMS = -10088.7413645089 0.0003932394 after 8 LBFGS steps Proposed step size: 0.0005692776 New energy: -10088.7413650043 LBFGS step = 0.000569278 Function value and RMS = -10088.7413650043 0.0003274912 after 9 LBFGS steps Proposed step size: 0.0006396208 New energy: -10088.7413654337 LBFGS step = 0.000639621 Function value and RMS = -10088.7413654337 0.0003753486 after 10 LBFGS steps Proposed step size: 0.0017959804 New energy: -10088.7413658891 LBFGS step = 0.001795980 Function value and RMS = -10088.7413658891 0.0007376782 after 11 LBFGS steps Proposed step size: 0.0005296924 New energy: -10088.7413664190 LBFGS step = 0.000529692 Function value and RMS = -10088.7413664190 0.0003371617 after 12 LBFGS steps Proposed step size: 0.0003602880 New energy: -10088.7413668269 LBFGS step = 0.000360288 Function value and RMS = -10088.7413668269 0.0003196711 after 13 LBFGS steps Proposed step size: 0.0008410817 New energy: -10088.7413672153 LBFGS step = 0.000841082 Function value and RMS = -10088.7413672153 0.0003847053 after 14 LBFGS steps Proposed step size: 0.0015604376 New energy: -10088.7413674975 LBFGS step = 0.001560438 Function value and RMS = -10088.7413674975 0.0009077265 after 15 LBFGS steps Proposed step size: 0.0003852358 New energy: -10088.7413680963 LBFGS step = 0.000385236 Function value and RMS = -10088.7413680963 0.0003528042 after 16 LBFGS steps Proposed step size: 0.0003983361 New energy: -10088.7413684186 LBFGS step = 0.000398336 Function value and RMS = -10088.7413684186 0.0002621097 after 17 LBFGS steps Proposed step size: 0.0006446643 New energy: -10088.7413686896 LBFGS step = 0.000644664 Function value and RMS = -10088.7413686896 0.0003223649 after 18 LBFGS steps Proposed step size: 0.0009992040 New energy: -10088.7413693042 LBFGS step = 0.000999204 Function value and RMS = -10088.7413693042 0.0003772996 after 19 LBFGS steps Proposed step size: 0.0026437867 New energy: -10088.7413688628 LBFGS step = 0.002643787 Function value and RMS = -10088.7413688628 0.0013687894 after 20 LBFGS steps Proposed step size: 0.0006206284 New energy: -10088.7413701760 LBFGS step = 0.000620628 Function value and RMS = -10088.7413701760 0.0002957946 after 21 LBFGS steps Proposed step size: 0.0000415679 New energy: -10088.7413703436 LBFGS step = 0.000041568 Function value and RMS = -10088.7413703436 0.0002467375 after 22 LBFGS steps Proposed step size: 0.0005222850 New energy: -10088.7413707813 LBFGS step = 0.000522285 Function value and RMS = -10088.7413707813 0.0003265501 after 23 LBFGS steps Proposed step size: 0.0010428811 New energy: -10088.7413713969 LBFGS step = 0.001042881 Function value and RMS = -10088.7413713969 0.0005036709 after 24 LBFGS steps Proposed step size: 0.0019637262 New energy: -10088.7413719101 LBFGS step = 0.001963726 Function value and RMS = -10088.7413719101 0.0004816161 after 25 LBFGS steps Proposed step size: 0.0005109249 New energy: -10088.7413723245 LBFGS step = 0.000510925 Function value and RMS = -10088.7413723245 0.0002930079 after 26 LBFGS steps Proposed step size: 0.0007558279 New energy: -10088.7413728302 LBFGS step = 0.000755828 Function value and RMS = -10088.7413728302 0.0003660755 after 27 LBFGS steps Proposed step size: 0.0007906148 New energy: -10088.7413732326 LBFGS step = 0.000790615 Function value and RMS = -10088.7413732326 0.0004707708 after 28 LBFGS steps Proposed step size: 0.0014468910 New energy: -10088.7413738910 LBFGS step = 0.001446891 Function value and RMS = -10088.7413738910 0.0003976492 after 29 LBFGS steps Proposed step size: 0.0012359586 New energy: -10088.7413742961 LBFGS step = 0.001235959 Function value and RMS = -10088.7413742961 0.0006487558 after 30 LBFGS steps Proposed step size: 0.0005048752 New energy: -10088.7413748549 LBFGS step = 0.000504875 Function value and RMS = -10088.7413748549 0.0003437968 after 31 LBFGS steps Proposed step size: 0.0003428024 New energy: -10088.7413752656 LBFGS step = 0.000342802 Function value and RMS = -10088.7413752656 0.0003378145 after 32 LBFGS steps Proposed step size: 0.0009185853 New energy: -10088.7413758514 LBFGS step = 0.000918585 Function value and RMS = -10088.7413758514 0.0004147761 after 33 LBFGS steps Proposed step size: 0.0020740584 New energy: -10088.7413761625 LBFGS step = 0.002074058 Function value and RMS = -10088.7413761625 0.0010127425 after 34 LBFGS steps Proposed step size: 0.0002127245 New energy: -10088.7413769215 LBFGS step = 0.000212724 Function value and RMS = -10088.7413769215 0.0003579529 after 35 LBFGS steps Proposed step size: 0.0003512972 New energy: -10088.7413772894 LBFGS step = 0.000351297 Function value and RMS = -10088.7413772894 0.0002822233 after 36 LBFGS steps Proposed step size: 0.0008352139 New energy: -10088.7413777299 LBFGS step = 0.000835214 Function value and RMS = -10088.7413777299 0.0003700494 after 37 LBFGS steps Proposed step size: 0.0011997791 New energy: -10088.7413783222 LBFGS step = 0.001199779 Function value and RMS = -10088.7413783222 0.0004349476 after 38 LBFGS steps Proposed step size: 0.0028327765 New energy: -10088.7413781071 LBFGS step = 0.002832776 Function value and RMS = -10088.7413781071 0.0012423962 after 39 LBFGS steps Proposed step size: 0.0005882614 New energy: -10088.7413792256 LBFGS step = 0.000588261 Function value and RMS = -10088.7413792256 0.0003046502 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003217341 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003047 Beginning of optimization cycle 72. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77282 -7.79769 -7.74795 -10088.741383110173 -10088.741383113898 -10088.741379225627 Predicted gradient component = 0.0000018626 Function value and RMS = -7.7976862777 0.0012282035 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0795966826 ,factor on device: 0.0795966826 ,G norm: 0.0795966826 Proposed step size: 0.0079596683 D,D2,D3,E+,E-,E = -7.81659 -7.79725 -7.83594 -10088.741383144632 -10088.741383123212 -10088.741379225627 Predicted gradient component = -0.0000107102 New energy: -7.7972455710 LBFGS step = 0.000633563 Function value and RMS = -7.7972455710 0.0270819540 after 1 LBFGS steps Eigenvalue % change = 0.005652082 Proposed step size: 0.000592225 D,D2,D3,E+,E-,E = -7.83149 -7.79769 -7.86529 -10088.741383136250 -10088.741383146495 -10088.741379225627 Predicted gradient component = 0.0000051223 New energy: -7.7976881101 LBFGS step = 0.000592225 Function value and RMS = -7.7976881101 0.0004839845 after 2 LBFGS steps Eigenvalue % change = 0.005675261 Proposed step size: 0.000010115 D,D2,D3,E+,E-,E = -7.80728 -7.79769 -7.81687 -10088.741383131593 -10088.741383126937 -10088.741379225627 Predicted gradient component = -0.0000023283 New energy: -7.7976883724 LBFGS step = 0.000010115 Function value and RMS = -7.7976883724 0.0004009775 after 3 LBFGS steps Eigenvalue % change = 0.000003363 Proposed step size: 0.000061299 D,D2,D3,E+,E-,E = -7.82032 -7.79769 -7.84294 -10088.741383117624 -10088.741383153945 -10088.741379225627 Predicted gradient component = 0.0000181608 New energy: -7.7976889722 LBFGS step = 0.000061299 Function value and RMS = -7.7976889722 0.0006295341 after 4 LBFGS steps Eigenvalue % change = 0.000007692 Proposed step size: 0.000031635 D,D2,D3,E+,E-,E = -7.78586 -7.79769 -7.77402 -10088.741383115761 -10088.741383121349 -10088.741379225627 Predicted gradient component = 0.0000027940 New energy: -7.7976891716 LBFGS step = 0.000031635 Function value and RMS = -7.7976891716 0.0008468208 after 5 LBFGS steps Eigenvalue % change = 0.000002557 Proposed step size: 0.000008139 D,D2,D3,E+,E-,E = -7.80541 -7.79769 -7.81314 -10088.741383120418 -10088.741383136250 -10088.741379225627 Predicted gradient component = 0.0000079162 New energy: -7.7976894139 LBFGS step = 0.000008139 Function value and RMS = -7.7976894139 0.0003981445 after 6 LBFGS steps Eigenvalue % change = 0.000003108 Proposed step size: 0.000013437 D,D2,D3,E+,E-,E = -7.79890 -7.79769 -7.80010 -10088.741383142769 -10088.741383107379 -10088.741379225627 Predicted gradient component = -0.0000176951 New energy: -7.7976896097 LBFGS step = 0.000013437 Function value and RMS = -7.7976896097 0.0002526326 after 7 LBFGS steps Eigenvalue % change = 0.000002510 Diagonal inverse Hessian elements = 0.0002207178 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.797690 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000002 -7.797690 0.000000 0.500000 0.000133 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7413792321 0.0003046502 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000643680 New energy: -10088.7413795125 LBFGS step = 0.000064368 Function value and RMS = -10088.7413795125 0.0002553144 after 1 LBFGS steps Proposed step size: 0.0004704945 New energy: -10088.7413799278 LBFGS step = 0.000470495 Function value and RMS = -10088.7413799278 0.0003464165 after 2 LBFGS steps Proposed step size: 0.0010195234 New energy: -10088.7413804177 LBFGS step = 0.001019523 Function value and RMS = -10088.7413804177 0.0004823855 after 3 LBFGS steps Proposed step size: 0.0021530869 New energy: -10088.7413809197 LBFGS step = 0.002153087 Function value and RMS = -10088.7413809197 0.0005488811 after 4 LBFGS steps Proposed step size: 0.0003237105 New energy: -10088.7413813798 LBFGS step = 0.000323711 Function value and RMS = -10088.7413813798 0.0002728049 after 5 LBFGS steps Proposed step size: 0.0004663610 New energy: -10088.7413817197 LBFGS step = 0.000466361 Function value and RMS = -10088.7413817197 0.0003343223 after 6 LBFGS steps Proposed step size: 0.0006375164 New energy: -10088.7413821174 LBFGS step = 0.000637516 Function value and RMS = -10088.7413821174 0.0004094806 after 7 LBFGS steps Proposed step size: 0.0019463618 New energy: -10088.7413823735 LBFGS step = 0.001946362 Function value and RMS = -10088.7413823735 0.0010119310 after 8 LBFGS steps Proposed step size: 0.0002671617 New energy: -10088.7413831577 LBFGS step = 0.000267162 Function value and RMS = -10088.7413831577 0.0003266092 after 9 LBFGS steps Proposed step size: 0.0001722042 New energy: -10088.7413834399 LBFGS step = 0.000172204 Function value and RMS = -10088.7413834399 0.0002783433 after 10 LBFGS steps Proposed step size: 0.0006177253 New energy: -10088.7413839027 LBFGS step = 0.000617725 Function value and RMS = -10088.7413839027 0.0003569991 after 11 LBFGS steps Proposed step size: 0.0012397150 New energy: -10088.7413844159 LBFGS step = 0.001239715 Function value and RMS = -10088.7413844159 0.0004843185 after 12 LBFGS steps Proposed step size: 0.0024467772 New energy: -10088.7413848573 LBFGS step = 0.002446777 Function value and RMS = -10088.7413848573 0.0007562085 after 13 LBFGS steps Proposed step size: 0.0003052846 New energy: -10088.7413856341 LBFGS step = 0.000305285 Function value and RMS = -10088.7413856341 0.0003276073 after 14 LBFGS steps Proposed step size: 0.0002743263 New energy: -10088.7413858855 LBFGS step = 0.000274326 Function value and RMS = -10088.7413858855 0.0003379968 after 15 LBFGS steps Proposed step size: 0.0006331567 New energy: -10088.7413863735 LBFGS step = 0.000633157 Function value and RMS = -10088.7413863735 0.0004029069 after 16 LBFGS steps Proposed step size: 0.0017380718 New energy: -10088.7413868047 LBFGS step = 0.001738072 Function value and RMS = -10088.7413868047 0.0009084050 after 17 LBFGS steps Proposed step size: 0.0007142077 New energy: -10088.7413874287 LBFGS step = 0.000714208 Function value and RMS = -10088.7413874287 0.0003499793 after 18 LBFGS steps Proposed step size: 0.0004546360 New energy: -10088.7413876848 LBFGS step = 0.000454636 Function value and RMS = -10088.7413876848 0.0002824502 after 19 LBFGS steps Proposed step size: 0.0007831378 New energy: -10088.7413881859 LBFGS step = 0.000783138 Function value and RMS = -10088.7413881859 0.0003642086 after 20 LBFGS steps Proposed step size: 0.0012563182 New energy: -10088.7413887316 LBFGS step = 0.001256318 Function value and RMS = -10088.7413887316 0.0004934293 after 21 LBFGS steps Proposed step size: 0.0022183722 New energy: -10088.7413892662 LBFGS step = 0.002218372 Function value and RMS = -10088.7413892662 0.0006430100 after 22 LBFGS steps Proposed step size: 0.0001369526 New energy: -10088.7413897533 LBFGS step = 0.000136953 Function value and RMS = -10088.7413897533 0.0003012748 after 23 LBFGS steps Proposed step size: 0.0000544241 New energy: -10088.7413900858 LBFGS step = 0.000054424 Function value and RMS = -10088.7413900858 0.0003013329 after 24 LBFGS steps Proposed step size: 0.0003655594 New energy: -10088.7413903913 LBFGS step = 0.000365559 Function value and RMS = -10088.7413903913 0.0003637021 after 25 LBFGS steps Proposed step size: 0.0013426878 New energy: -10088.7413908169 LBFGS step = 0.001342688 Function value and RMS = -10088.7413908169 0.0006446168 after 26 LBFGS steps Proposed step size: 0.0007808045 New energy: -10088.7413912946 LBFGS step = 0.000780805 Function value and RMS = -10088.7413912946 0.0003181272 after 27 LBFGS steps Proposed step size: 0.0006672901 New energy: -10088.7413916141 LBFGS step = 0.000667290 Function value and RMS = -10088.7413916141 0.0002945049 after 28 LBFGS steps Proposed step size: 0.0008069638 New energy: -10088.7413919708 LBFGS step = 0.000806964 Function value and RMS = -10088.7413919708 0.0003536831 after 29 LBFGS steps Proposed step size: 0.0014334968 New energy: -10088.7413924243 LBFGS step = 0.001433497 Function value and RMS = -10088.7413924243 0.0006848582 after 30 LBFGS steps Proposed step size: 0.0005599691 New energy: -10088.7413929114 LBFGS step = 0.000559969 Function value and RMS = -10088.7413929114 0.0003558144 after 31 LBFGS steps Proposed step size: 0.0003195724 New energy: -10088.7413933072 LBFGS step = 0.000319572 Function value and RMS = -10088.7413933072 0.0002990217 after 32 LBFGS steps Proposed step size: 0.0004591350 New energy: -10088.7413935894 LBFGS step = 0.000459135 Function value and RMS = -10088.7413935894 0.0003566571 after 33 LBFGS steps Proposed step size: 0.0011826590 New energy: -10088.7413940933 LBFGS step = 0.001182659 Function value and RMS = -10088.7413940933 0.0006710432 after 34 LBFGS steps Proposed step size: 0.0007212207 New energy: -10088.7413946223 LBFGS step = 0.000721221 Function value and RMS = -10088.7413946223 0.0003392668 after 35 LBFGS steps Proposed step size: 0.0006038671 New energy: -10088.7413948197 LBFGS step = 0.000603867 Function value and RMS = -10088.7413948197 0.0002747494 after 36 LBFGS steps Proposed step size: 0.0007557317 New energy: -10088.7413952090 LBFGS step = 0.000755732 Function value and RMS = -10088.7413952090 0.0003441520 after 37 LBFGS steps Proposed step size: 0.0011606668 New energy: -10088.7413956737 LBFGS step = 0.001160667 Function value and RMS = -10088.7413956737 0.0005667744 after 38 LBFGS steps Proposed step size: 0.0005164248 New energy: -10088.7413960267 LBFGS step = 0.000516425 Function value and RMS = -10088.7413960267 0.0003447317 after 39 LBFGS steps Proposed step size: 0.0005905718 New energy: -10088.7413965492 LBFGS step = 0.000590572 Function value and RMS = -10088.7413965492 0.0003058677 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008955493 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003059 Beginning of optimization cycle 73. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76816 -7.79793 -7.73839 -10088.741400454193 -10088.741400412284 -10088.741396549158 Predicted gradient component = -0.0000209548 Function value and RMS = -7.7979339763 0.0039267178 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2544803978 ,factor on device: 0.2544803978 ,G norm: 0.2544803978 Proposed step size: 0.0254480398 D,D2,D3,E+,E-,E = -7.69086 -7.70592 -7.67580 -10088.741400409490 -10088.741400379688 -10088.741396549158 Predicted gradient component = -0.0000149012 New energy: -7.7059188496 Function increased from -7.7979339763 to -7.7059188496 - reducing step size to 0.0006476027 D,D2,D3,E+,E-,E = -7.73463 -7.79716 -7.67211 -10088.741400416940 -10088.741400416009 -10088.741396549158 Predicted gradient component = -0.0000004657 New energy: -7.7971620693 LBFGS step = 0.000647603 Function value and RMS = -7.7971620693 0.0415619533 after 1 LBFGS steps Eigenvalue % change = 0.009899846 Proposed step size: 0.000588784 D,D2,D3,E+,E-,E = -7.76257 -7.79794 -7.72721 -10088.741400446743 -10088.741400414146 -10088.741396549158 Predicted gradient component = -0.0000162981 New energy: -7.7979416207 LBFGS step = 0.000588784 Function value and RMS = -7.7979416207 0.0005230254 after 2 LBFGS steps Eigenvalue % change = 0.009996886 Proposed step size: 0.000007411 D,D2,D3,E+,E-,E = -7.79983 -7.79794 -7.80171 -10088.741400474682 -10088.741400423460 -10088.741396549158 Predicted gradient component = -0.0000256114 New energy: -7.7979418362 LBFGS step = 0.000007411 Function value and RMS = -7.7979418362 0.0004272691 after 3 LBFGS steps Eigenvalue % change = 0.000002764 Proposed step size: 0.000048750 D,D2,D3,E+,E-,E = -7.77096 -7.79794 -7.74397 -10088.741400458850 -10088.741400410421 -10088.741396549158 Predicted gradient component = -0.0000242144 New energy: -7.7979424189 LBFGS step = 0.000048750 Function value and RMS = -7.7979424189 0.0006935412 after 4 LBFGS steps Eigenvalue % change = 0.000007473 Proposed step size: 0.000032134 D,D2,D3,E+,E-,E = -7.77096 -7.79794 -7.74397 -10088.741400455125 -10088.741400414146 -10088.741396549158 Predicted gradient component = -0.0000204891 New energy: -7.7979423520 LBFGS step = 0.000032134 Function value and RMS = -7.7979423520 0.0010527603 after 5 LBFGS steps Eigenvalue % change = 0.000000858 Proposed step size: 0.000015563 D,D2,D3,E+,E-,E = -7.80355 -7.79794 -7.80916 -10088.741400468163 -10088.741400433704 -10088.741396549158 Predicted gradient component = -0.0000172295 New energy: -7.7979426863 LBFGS step = 0.000015563 Function value and RMS = -7.7979426863 0.0002941590 after 6 LBFGS steps Eigenvalue % change = 0.000004287 Diagonal inverse Hessian elements = 0.0001671403 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797943 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797943 0.000000 0.500000 0.000301 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7413965054 0.0003058677 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005492543 New energy: -10088.7413968770 LBFGS step = 0.000549254 Function value and RMS = -10088.7413968770 0.0004046928 after 1 LBFGS steps Proposed step size: 0.0011378802 New energy: -10088.7413974293 LBFGS step = 0.001137880 Function value and RMS = -10088.7413974293 0.0004281471 after 2 LBFGS steps Proposed step size: 0.0010108865 New energy: -10088.7413980104 LBFGS step = 0.001010887 Function value and RMS = -10088.7413980104 0.0004035638 after 3 LBFGS steps Proposed step size: 0.0012390814 New energy: -10088.7413985487 LBFGS step = 0.001239081 Function value and RMS = -10088.7413985487 0.0003917580 after 4 LBFGS steps Proposed step size: 0.0008572617 New energy: -10088.7413990144 LBFGS step = 0.000857262 Function value and RMS = -10088.7413990144 0.0004136834 after 5 LBFGS steps Proposed step size: 0.0007639042 New energy: -10088.7413995611 LBFGS step = 0.000763904 Function value and RMS = -10088.7413995611 0.0003852258 after 6 LBFGS steps Proposed step size: 0.0011755988 New energy: -10088.7414000928 LBFGS step = 0.001175599 Function value and RMS = -10088.7414000928 0.0004535386 after 7 LBFGS steps Proposed step size: 0.0005976700 New energy: -10088.7414005054 LBFGS step = 0.000597670 Function value and RMS = -10088.7414005054 0.0003764447 after 8 LBFGS steps Proposed step size: 0.0005180898 New energy: -10088.7414009338 LBFGS step = 0.000518090 Function value and RMS = -10088.7414009338 0.0003523942 after 9 LBFGS steps Proposed step size: 0.0011040532 New energy: -10088.7414015932 LBFGS step = 0.001104053 Function value and RMS = -10088.7414015932 0.0004442496 after 10 LBFGS steps Proposed step size: 0.0015826642 New energy: -10088.7414020086 LBFGS step = 0.001582664 Function value and RMS = -10088.7414020086 0.0007252303 after 11 LBFGS steps Proposed step size: 0.0004643009 New energy: -10088.7414025562 LBFGS step = 0.000464301 Function value and RMS = -10088.7414025562 0.0003459804 after 12 LBFGS steps Proposed step size: 0.0005144564 New energy: -10088.7414029278 LBFGS step = 0.000514456 Function value and RMS = -10088.7414029278 0.0003119938 after 13 LBFGS steps Proposed step size: 0.0007732112 New energy: -10088.7414033236 LBFGS step = 0.000773211 Function value and RMS = -10088.7414033236 0.0003650592 after 14 LBFGS steps Proposed step size: 0.0018757762 New energy: -10088.7414036551 LBFGS step = 0.001875776 Function value and RMS = -10088.7414036551 0.0009013553 after 15 LBFGS steps Proposed step size: 0.0006910914 New energy: -10088.7414043667 LBFGS step = 0.000691091 Function value and RMS = -10088.7414043667 0.0003386554 after 16 LBFGS steps Proposed step size: 0.0002949855 New energy: -10088.7414048007 LBFGS step = 0.000294986 Function value and RMS = -10088.7414048007 0.0002780422 after 17 LBFGS steps Proposed step size: 0.0007919179 New energy: -10088.7414052356 LBFGS step = 0.000791918 Function value and RMS = -10088.7414052356 0.0003564351 after 18 LBFGS steps Proposed step size: 0.0014362855 New energy: -10088.7414056268 LBFGS step = 0.001436286 Function value and RMS = -10088.7414056268 0.0006976949 after 19 LBFGS steps Proposed step size: 0.0009913476 New energy: -10088.7414062740 LBFGS step = 0.000991348 Function value and RMS = -10088.7414062740 0.0003742793 after 20 LBFGS steps Proposed step size: 0.0009043724 New energy: -10088.7414067592 LBFGS step = 0.000904372 Function value and RMS = -10088.7414067592 0.0002953559 after 21 LBFGS steps Proposed step size: 0.0009451906 New energy: -10088.7414071271 LBFGS step = 0.000945191 Function value and RMS = -10088.7414071271 0.0003990660 after 22 LBFGS steps Proposed step size: 0.0015109346 New energy: -10088.7414075416 LBFGS step = 0.001510935 Function value and RMS = -10088.7414075416 0.0005743747 after 23 LBFGS steps Proposed step size: 0.0005204138 New energy: -10088.7414080510 LBFGS step = 0.000520414 Function value and RMS = -10088.7414080510 0.0003389997 after 24 LBFGS steps Proposed step size: 0.0006965220 New energy: -10088.7414085036 LBFGS step = 0.000696522 Function value and RMS = -10088.7414085036 0.0003206568 after 25 LBFGS steps Proposed step size: 0.0007493989 New energy: -10088.7414089460 LBFGS step = 0.000749399 Function value and RMS = -10088.7414089460 0.0003904008 after 26 LBFGS steps Proposed step size: 0.0019453500 New energy: -10088.7414094117 LBFGS step = 0.001945350 Function value and RMS = -10088.7414094117 0.0006336305 after 27 LBFGS steps Proposed step size: 0.0004663353 New energy: -10088.7414098997 LBFGS step = 0.000466335 Function value and RMS = -10088.7414098997 0.0003217882 after 28 LBFGS steps Proposed step size: 0.0003195127 New energy: -10088.7414102061 LBFGS step = 0.000319513 Function value and RMS = -10088.7414102061 0.0003082753 after 29 LBFGS steps Proposed step size: 0.0006145046 New energy: -10088.7414105712 LBFGS step = 0.000614505 Function value and RMS = -10088.7414105712 0.0003556126 after 30 LBFGS steps Proposed step size: 0.0015594113 New energy: -10088.7414109092 LBFGS step = 0.001559411 Function value and RMS = -10088.7414109092 0.0008615427 after 31 LBFGS steps Proposed step size: 0.0003825592 New energy: -10088.7414114755 LBFGS step = 0.000382559 Function value and RMS = -10088.7414114755 0.0003461455 after 32 LBFGS steps Proposed step size: 0.0004056331 New energy: -10088.7414117856 LBFGS step = 0.000405633 Function value and RMS = -10088.7414117856 0.0002750988 after 33 LBFGS steps Proposed step size: 0.0006648864 New energy: -10088.7414122196 LBFGS step = 0.000664886 Function value and RMS = -10088.7414122196 0.0003466253 after 34 LBFGS steps Proposed step size: 0.0012208095 New energy: -10088.7414127458 LBFGS step = 0.001220809 Function value and RMS = -10088.7414127458 0.0005327186 after 35 LBFGS steps Proposed step size: 0.0016639744 New energy: -10088.7414132701 LBFGS step = 0.001663974 Function value and RMS = -10088.7414132701 0.0004268089 after 36 LBFGS steps Proposed step size: 0.0002826610 New energy: -10088.7414136147 LBFGS step = 0.000282661 Function value and RMS = -10088.7414136147 0.0002892518 after 37 LBFGS steps Proposed step size: 0.0004171913 New energy: -10088.7414141502 LBFGS step = 0.000417191 Function value and RMS = -10088.7414141502 0.0003829418 after 38 LBFGS steps Proposed step size: 0.0007042268 New energy: -10088.7414145432 LBFGS step = 0.000704227 Function value and RMS = -10088.7414145432 0.0005008956 after 39 LBFGS steps Proposed step size: 0.0010703406 New energy: -10088.7414150750 LBFGS step = 0.001070341 Function value and RMS = -10088.7414150750 0.0003870043 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0013836127 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003870 Beginning of optimization cycle 74. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83429 -7.79906 -7.86951 -10088.741418975405 -10088.741419008933 -10088.741415075026 Predicted gradient component = 0.0000167638 Function value and RMS = -7.7990617794 0.0044560185 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2887830066 ,factor on device: 0.2887830066 ,G norm: 0.2887830066 Proposed step size: 0.0288783007 D,D2,D3,E+,E-,E = -7.70763 -7.64131 -7.77395 -10088.741418926045 -10088.741418931633 -10088.741415075026 Predicted gradient component = 0.0000027940 New energy: -7.6413054522 Function increased from -7.7990617794 to -7.6413054522 - reducing step size to 0.0008339562 D,D2,D3,E+,E-,E = -7.84267 -7.79770 -7.88763 -10088.741418977268 -10088.741419015452 -10088.741415075026 Predicted gradient component = 0.0000190921 New energy: -7.7977008610 Function increased from -7.7990617794 to -7.7977008610 - reducing step size to 0.0000833956 D,D2,D3,E+,E-,E = -7.82404 -7.79907 -7.84901 -10088.741418980062 -10088.741418994032 -10088.741415075026 Predicted gradient component = 0.0000069849 New energy: -7.7990698426 LBFGS step = 0.000083396 Function value and RMS = -7.7990698426 0.0016028376 after 1 LBFGS steps Eigenvalue % change = 0.000103386 Proposed step size: 0.000021065 D,D2,D3,E+,E-,E = -7.83894 -7.79907 -7.87881 -10088.741418981925 -10088.741419007070 -10088.741415075026 Predicted gradient component = 0.0000125729 New energy: -7.7990709779 LBFGS step = 0.000021065 Function value and RMS = -7.7990709779 0.0003030664 after 2 LBFGS steps Eigenvalue % change = 0.000014556 Proposed step size: 0.000004569 D,D2,D3,E+,E-,E = -7.86036 -7.79907 -7.92165 -10088.741418983787 -10088.741419026628 -10088.741415075026 Predicted gradient component = 0.0000214204 New energy: -7.7990710587 LBFGS step = 0.000004569 Function value and RMS = -7.7990710587 0.0002702843 after 3 LBFGS steps Eigenvalue % change = 0.000001037 Diagonal inverse Hessian elements = 0.0003297362 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.799071 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.799071 -0.000000 0.500000 0.000132 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7414150909 0.0003870043 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0018134292 New energy: -10088.7414156469 LBFGS step = 0.001813429 Function value and RMS = -10088.7414156469 0.0006360545 after 1 LBFGS steps Proposed step size: 0.0008404420 New energy: -10088.7414161935 LBFGS step = 0.000840442 Function value and RMS = -10088.7414161935 0.0003749969 after 2 LBFGS steps Proposed step size: 0.0004127007 New energy: -10088.7414166033 LBFGS step = 0.000412701 Function value and RMS = -10088.7414166033 0.0003664618 after 3 LBFGS steps Proposed step size: 0.0012399771 New energy: -10088.7414173586 LBFGS step = 0.001239977 Function value and RMS = -10088.7414173586 0.0005235286 after 4 LBFGS steps Proposed step size: 0.0016276896 New energy: -10088.7414176781 LBFGS step = 0.001627690 Function value and RMS = -10088.7414176781 0.0008021807 after 5 LBFGS steps Proposed step size: 0.0000294396 New energy: -10088.7414181903 LBFGS step = 0.000029440 Function value and RMS = -10088.7414181903 0.0003571715 after 6 LBFGS steps Proposed step size: 0.0004097934 New energy: -10088.7414185563 LBFGS step = 0.000409793 Function value and RMS = -10088.7414185563 0.0003041107 after 7 LBFGS steps Proposed step size: 0.0008776066 New energy: -10088.7414190238 LBFGS step = 0.000877607 Function value and RMS = -10088.7414190238 0.0003921530 after 8 LBFGS steps Proposed step size: 0.0015851343 New energy: -10088.7414197698 LBFGS step = 0.001585134 Function value and RMS = -10088.7414197698 0.0005501419 after 9 LBFGS steps Proposed step size: 0.0029651612 New energy: -10088.7414203174 LBFGS step = 0.002965161 Function value and RMS = -10088.7414203174 0.0007301332 after 10 LBFGS steps Proposed step size: 0.0000972732 New energy: -10088.7414209303 LBFGS step = 0.000097273 Function value and RMS = -10088.7414209303 0.0003160230 after 11 LBFGS steps Proposed step size: 0.0001447153 New energy: -10088.7414213000 LBFGS step = 0.000144715 Function value and RMS = -10088.7414213000 0.0003658396 after 12 LBFGS steps Proposed step size: 0.0006341852 New energy: -10088.7414219063 LBFGS step = 0.000634185 Function value and RMS = -10088.7414219063 0.0004242109 after 13 LBFGS steps Proposed step size: 0.0020178926 New energy: -10088.7414223794 LBFGS step = 0.002017893 Function value and RMS = -10088.7414223794 0.0010844375 after 14 LBFGS steps Proposed step size: 0.0011704282 New energy: -10088.7414232753 LBFGS step = 0.001170428 Function value and RMS = -10088.7414232753 0.0003770044 after 15 LBFGS steps Proposed step size: 0.0006768762 New energy: -10088.7414236190 LBFGS step = 0.000676876 Function value and RMS = -10088.7414236190 0.0002908967 after 16 LBFGS steps Proposed step size: 0.0011329842 New energy: -10088.7414240921 LBFGS step = 0.001132984 Function value and RMS = -10088.7414240921 0.0003833347 after 17 LBFGS steps Proposed step size: 0.0014388530 New energy: -10088.7414247552 LBFGS step = 0.001438853 Function value and RMS = -10088.7414247552 0.0005284943 after 18 LBFGS steps Proposed step size: 0.0026546617 New energy: -10088.7414254434 LBFGS step = 0.002654662 Function value and RMS = -10088.7414254434 0.0006395323 after 19 LBFGS steps Proposed step size: 0.0001868469 New energy: -10088.7414261242 LBFGS step = 0.000186847 Function value and RMS = -10088.7414261242 0.0003421662 after 20 LBFGS steps Proposed step size: 0.0001026141 New energy: -10088.7414266011 LBFGS step = 0.000102614 Function value and RMS = -10088.7414266011 0.0003868580 after 21 LBFGS steps Proposed step size: 0.0006500254 New energy: -10088.7414271059 LBFGS step = 0.000650025 Function value and RMS = -10088.7414271059 0.0004708105 after 22 LBFGS steps Proposed step size: 0.0022861032 New energy: -10088.7414276889 LBFGS step = 0.002286103 Function value and RMS = -10088.7414276889 0.0007573748 after 23 LBFGS steps Proposed step size: 0.0009668553 New energy: -10088.7414283333 LBFGS step = 0.000966855 Function value and RMS = -10088.7414283333 0.0003689136 after 24 LBFGS steps Proposed step size: 0.0010340807 New energy: -10088.7414288335 LBFGS step = 0.001034081 Function value and RMS = -10088.7414288335 0.0003802981 after 25 LBFGS steps Proposed step size: 0.0012586366 New energy: -10088.7414294751 LBFGS step = 0.001258637 Function value and RMS = -10088.7414294751 0.0004584334 after 26 LBFGS steps Proposed step size: 0.0023168364 New energy: -10088.7414300255 LBFGS step = 0.002316836 Function value and RMS = -10088.7414300255 0.0009674653 after 27 LBFGS steps Proposed step size: 0.0007347243 New energy: -10088.7414308162 LBFGS step = 0.000734724 Function value and RMS = -10088.7414308162 0.0003967541 after 28 LBFGS steps Proposed step size: 0.0001253739 New energy: -10088.7414311487 LBFGS step = 0.000125374 Function value and RMS = -10088.7414311487 0.0003034666 after 29 LBFGS steps Proposed step size: 0.0003849195 New energy: -10088.7414315827 LBFGS step = 0.000384920 Function value and RMS = -10088.7414315827 0.0003888587 after 30 LBFGS steps Proposed step size: 0.0012162930 New energy: -10088.7414322188 LBFGS step = 0.001216293 Function value and RMS = -10088.7414322188 0.0005965022 after 31 LBFGS steps Proposed step size: 0.0019293100 New energy: -10088.7414329872 LBFGS step = 0.001929310 Function value and RMS = -10088.7414329872 0.0004948843 after 32 LBFGS steps Proposed step size: 0.0013459941 New energy: -10088.7414336288 LBFGS step = 0.001345994 Function value and RMS = -10088.7414336288 0.0003658766 after 33 LBFGS steps Proposed step size: 0.0017983027 New energy: -10088.7414342482 LBFGS step = 0.001798303 Function value and RMS = -10088.7414342482 0.0004646881 after 34 LBFGS steps Proposed step size: 0.0007447393 New energy: -10088.7414346505 LBFGS step = 0.000744739 Function value and RMS = -10088.7414346505 0.0004866219 after 35 LBFGS steps Proposed step size: 0.0008095194 New energy: -10088.7414352996 LBFGS step = 0.000809519 Function value and RMS = -10088.7414352996 0.0004365278 after 36 LBFGS steps Proposed step size: 0.0017997676 New energy: -10088.7414359720 LBFGS step = 0.001799768 Function value and RMS = -10088.7414359720 0.0007304398 after 37 LBFGS steps Proposed step size: 0.0006306952 New energy: -10088.7414365979 LBFGS step = 0.000630695 Function value and RMS = -10088.7414365979 0.0003881253 after 38 LBFGS steps Proposed step size: 0.0003984201 New energy: -10088.7414369928 LBFGS step = 0.000398420 Function value and RMS = -10088.7414369928 0.0003724327 after 39 LBFGS steps Proposed step size: 0.0013354266 New energy: -10088.7414376223 LBFGS step = 0.001335427 Function value and RMS = -10088.7414376223 0.0004343207 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0016364397 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004343 Beginning of optimization cycle 75. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.90413 -7.79798 -8.01029 -10088.741441558115 -10088.741441590711 -10088.741437622346 Predicted gradient component = 0.0000162981 Function value and RMS = -7.7979834194 0.0054168808 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3510539983 ,factor on device: 0.3510539983 ,G norm: 0.3510539983 Proposed step size: 0.0351053998 D,D2,D3,E+,E-,E = -7.52043 -7.45663 -7.58423 -10088.741441399790 -10088.741441365331 -10088.741437622346 Predicted gradient component = -0.0000172295 New energy: -7.4566337203 Function increased from -7.7979834194 to -7.4566337203 - reducing step size to 0.0012323891 D,D2,D3,E+,E-,E = -7.86595 -7.79496 -7.93694 -10088.741441554390 -10088.741441556253 -10088.741437622346 Predicted gradient component = 0.0000009313 New energy: -7.7949588177 Function increased from -7.7979834194 to -7.7949588177 - reducing step size to 0.0001232389 D,D2,D3,E+,E-,E = -7.87620 -7.79799 -7.95440 -10088.741441540420 -10088.741441580467 -10088.741437622346 Predicted gradient component = 0.0000200234 New energy: -7.7979921136 LBFGS step = 0.000123239 Function value and RMS = -7.7979921136 0.0034847541 after 1 LBFGS steps Eigenvalue % change = 0.000111493 Proposed step size: 0.000045858 D,D2,D3,E+,E-,E = -7.83987 -7.79800 -7.88175 -10088.741441535763 -10088.741441548802 -10088.741437622346 Predicted gradient component = 0.0000065193 New energy: -7.7979974346 LBFGS step = 0.000045858 Function value and RMS = -7.7979974346 0.0005939987 after 2 LBFGS steps Eigenvalue % change = 0.000068235 Proposed step size: 0.000008805 D,D2,D3,E+,E-,E = -7.89575 -7.79800 -7.99351 -10088.741441549733 -10088.741441590711 -10088.741437622346 Predicted gradient component = 0.0000204891 New energy: -7.7979977518 LBFGS step = 0.000008805 Function value and RMS = -7.7979977518 0.0005100787 after 3 LBFGS steps Eigenvalue % change = 0.000004068 Proposed step size: 0.000060817 D,D2,D3,E+,E-,E = -7.86409 -7.79800 -7.93018 -10088.741441521794 -10088.741441586986 -10088.741437622346 Predicted gradient component = 0.0000325963 New energy: -7.7979988485 LBFGS step = 0.000060817 Function value and RMS = -7.7979988485 0.0004787196 after 4 LBFGS steps Eigenvalue % change = 0.000014064 Proposed step size: 0.000044937 D,D2,D3,E+,E-,E = -7.88085 -7.79800 -7.96371 -10088.741441543214 -10088.741441582330 -10088.741437622346 Predicted gradient component = 0.0000195578 New energy: -7.7979980724 LBFGS step = 0.000044937 Function value and RMS = -7.7979980724 0.0018914186 after 5 LBFGS steps Eigenvalue % change = 0.000009953 Proposed step size: 0.000024263 D,D2,D3,E+,E-,E = -7.87713 -7.79800 -7.95625 -10088.741441528313 -10088.741441593505 -10088.741437622346 Predicted gradient component = 0.0000325963 New energy: -7.7979991170 LBFGS step = 0.000024263 Function value and RMS = -7.7979991170 0.0002907055 after 6 LBFGS steps Eigenvalue % change = 0.000013395 Diagonal inverse Hessian elements = 0.0001552135 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797999 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.797999 -0.000000 0.500000 0.000228 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7414376168 0.0004343207 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0018744020 New energy: -10088.7414378291 LBFGS step = 0.001874402 Function value and RMS = -10088.7414378291 0.0009818105 after 1 LBFGS steps Proposed step size: 0.0001229977 New energy: -10088.7414384130 LBFGS step = 0.000122998 Function value and RMS = -10088.7414384130 0.0003887988 after 2 LBFGS steps Proposed step size: 0.0004099540 New energy: -10088.7414386980 LBFGS step = 0.000409954 Function value and RMS = -10088.7414386980 0.0002758326 after 3 LBFGS steps Proposed step size: 0.0008070386 New energy: -10088.7414391926 LBFGS step = 0.000807039 Function value and RMS = -10088.7414391926 0.0003796217 after 4 LBFGS steps Proposed step size: 0.0011579880 New energy: -10088.7414396517 LBFGS step = 0.001157988 Function value and RMS = -10088.7414396517 0.0004161756 after 5 LBFGS steps Proposed step size: 0.0031117246 New energy: -10088.7414395288 LBFGS step = 0.003111725 Function value and RMS = -10088.7414395288 0.0015200986 after 6 LBFGS steps Proposed step size: 0.0000704405 New energy: -10088.7414409304 LBFGS step = 0.000070440 Function value and RMS = -10088.7414409304 0.0003948908 after 7 LBFGS steps Proposed step size: 0.0000661021 New energy: -10088.7414411837 LBFGS step = 0.000066102 Function value and RMS = -10088.7414411837 0.0002571927 after 8 LBFGS steps Proposed step size: 0.0007700721 New energy: -10088.7414417351 LBFGS step = 0.000770072 Function value and RMS = -10088.7414417351 0.0003409978 after 9 LBFGS steps Proposed step size: 0.0011585638 New energy: -10088.7414423442 LBFGS step = 0.001158564 Function value and RMS = -10088.7414423442 0.0003761128 after 10 LBFGS steps Proposed step size: 0.0037785433 New energy: -10088.7414410571 LBFGS step = 0.003778543 Function value and RMS = -10088.7414410571 0.0019451891 after 11 LBFGS steps Proposed step size: 0.0010237277 New energy: -10088.7414434673 LBFGS step = 0.001023728 Function value and RMS = -10088.7414434673 0.0003156388 after 12 LBFGS steps Proposed step size: 0.0000491470 New energy: -10088.7414436014 LBFGS step = 0.000049147 Function value and RMS = -10088.7414436014 0.0002566653 after 13 LBFGS steps Proposed step size: 0.0008206615 New energy: -10088.7414441863 LBFGS step = 0.000820661 Function value and RMS = -10088.7414441863 0.0003350962 after 14 LBFGS steps Proposed step size: 0.0011994138 New energy: -10088.7414447246 LBFGS step = 0.001199414 Function value and RMS = -10088.7414447246 0.0006470241 after 15 LBFGS steps Proposed step size: 0.0016068546 New energy: -10088.7414454566 LBFGS step = 0.001606855 Function value and RMS = -10088.7414454566 0.0003819327 after 16 LBFGS steps Proposed step size: 0.0008969909 New energy: -10088.7414459027 LBFGS step = 0.000896991 Function value and RMS = -10088.7414459027 0.0003016524 after 17 LBFGS steps Proposed step size: 0.0013181035 New energy: -10088.7414464280 LBFGS step = 0.001318103 Function value and RMS = -10088.7414464280 0.0005845606 after 18 LBFGS steps Proposed step size: 0.0007522200 New energy: -10088.7414469281 LBFGS step = 0.000752220 Function value and RMS = -10088.7414469281 0.0004452968 after 19 LBFGS steps Proposed step size: 0.0005563035 New energy: -10088.7414474236 LBFGS step = 0.000556303 Function value and RMS = -10088.7414474236 0.0003993486 after 20 LBFGS steps Proposed step size: 0.0013991082 New energy: -10088.7414482245 LBFGS step = 0.001399108 Function value and RMS = -10088.7414482245 0.0005146491 after 21 LBFGS steps Proposed step size: 0.0017431866 New energy: -10088.7414485058 LBFGS step = 0.001743187 Function value and RMS = -10088.7414485058 0.0008269808 after 22 LBFGS steps Proposed step size: 0.0000850814 New energy: -10088.7414489584 LBFGS step = 0.000085081 Function value and RMS = -10088.7414489584 0.0003898733 after 23 LBFGS steps Proposed step size: 0.0004390597 New energy: -10088.7414495191 LBFGS step = 0.000439060 Function value and RMS = -10088.7414495191 0.0003208126 after 24 LBFGS steps Proposed step size: 0.0009827275 New energy: -10088.7414500248 LBFGS step = 0.000982727 Function value and RMS = -10088.7414500248 0.0004021420 after 25 LBFGS steps Proposed step size: 0.0015462040 New energy: -10088.7414507857 LBFGS step = 0.001546204 Function value and RMS = -10088.7414507857 0.0004196458 after 26 LBFGS steps Proposed step size: 0.0036801569 New energy: -10088.7414491177 LBFGS step = 0.003680157 Function value and RMS = -10088.7414491177 0.0021240053 after 27 LBFGS steps Proposed step size: 0.0008575621 New energy: -10088.7414518306 LBFGS step = 0.000857562 Function value and RMS = -10088.7414518306 0.0003396443 after 28 LBFGS steps Proposed step size: 0.0000215871 New energy: -10088.7414520755 LBFGS step = 0.000021587 Function value and RMS = -10088.7414520755 0.0002586058 after 29 LBFGS steps Proposed step size: 0.0008518336 New energy: -10088.7414526446 LBFGS step = 0.000851834 Function value and RMS = -10088.7414526446 0.0003146872 after 30 LBFGS steps Proposed step size: 0.0011162718 New energy: -10088.7414531829 LBFGS step = 0.001116272 Function value and RMS = -10088.7414531829 0.0004537645 after 31 LBFGS steps Proposed step size: 0.0023808150 New energy: -10088.7414538469 LBFGS step = 0.002380815 Function value and RMS = -10088.7414538469 0.0005609260 after 32 LBFGS steps Proposed step size: 0.0000924107 New energy: -10088.7414543396 LBFGS step = 0.000092411 Function value and RMS = -10088.7414543396 0.0002806365 after 33 LBFGS steps Proposed step size: 0.0002000656 New energy: -10088.7414547075 LBFGS step = 0.000200066 Function value and RMS = -10088.7414547075 0.0003204792 after 34 LBFGS steps Proposed step size: 0.0006364463 New energy: -10088.7414551461 LBFGS step = 0.000636446 Function value and RMS = -10088.7414551461 0.0003975722 after 35 LBFGS steps Proposed step size: 0.0015389878 New energy: -10088.7414553594 LBFGS step = 0.001538988 Function value and RMS = -10088.7414553594 0.0008303550 after 36 LBFGS steps Proposed step size: 0.0004373556 New energy: -10088.7414559349 LBFGS step = 0.000437356 Function value and RMS = -10088.7414559349 0.0002865194 after 37 LBFGS steps Proposed step size: 0.0003657981 New energy: -10088.7414561613 LBFGS step = 0.000365798 Function value and RMS = -10088.7414561613 0.0002549408 after 38 LBFGS steps Proposed step size: 0.0007036534 New energy: -10088.7414564583 LBFGS step = 0.000703653 Function value and RMS = -10088.7414564583 0.0003355863 after 39 LBFGS steps Proposed step size: 0.0013020358 New energy: -10088.7414569231 LBFGS step = 0.001302036 Function value and RMS = -10088.7414569231 0.0005839178 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006227880 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005839 Beginning of optimization cycle 76. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78306 -7.79767 -7.76846 -10088.741460767575 -10088.741460861638 -10088.741456923075 Predicted gradient component = 0.0000470318 Function value and RMS = -7.7976695118 0.0039514773 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2560849952 ,factor on device: 0.2560849952 ,G norm: 0.2560849952 Proposed step size: 0.0256084995 D,D2,D3,E+,E-,E = -7.69552 -7.70049 -7.69054 -10088.741460774094 -10088.741460767575 -10088.741456923075 Predicted gradient component = -0.0000032596 New energy: -7.7004943712 Function increased from -7.7976695118 to -7.7004943712 - reducing step size to 0.0006557952 D,D2,D3,E+,E-,E = -7.81287 -7.79685 -7.82888 -10088.741460809484 -10088.741460849531 -10088.741456923075 Predicted gradient component = 0.0000200234 New energy: -7.7968488197 Function increased from -7.7976695118 to -7.7968488197 - reducing step size to 0.0000655795 D,D2,D3,E+,E-,E = -7.80914 -7.79768 -7.82060 -10088.741460789926 -10088.741460865363 -10088.741456923075 Predicted gradient component = 0.0000377186 New energy: -7.7976764071 LBFGS step = 0.000065580 Function value and RMS = -7.7976764071 0.0009078245 after 1 LBFGS steps Eigenvalue % change = 0.000088428 Proposed step size: 0.000011310 D,D2,D3,E+,E-,E = -7.75699 -7.79768 -7.71629 -10088.741460761055 -10088.741460842080 -10088.741456923075 Predicted gradient component = 0.0000405125 New energy: -7.7976768056 LBFGS step = 0.000011310 Function value and RMS = -7.7976768056 0.0003461364 after 2 LBFGS steps Eigenvalue % change = 0.000005110 Proposed step size: 0.000007187 D,D2,D3,E+,E-,E = -7.78772 -7.79768 -7.77776 -10088.741460774094 -10088.741460859776 -10088.741456923075 Predicted gradient component = 0.0000428408 New energy: -7.7976769105 LBFGS step = 0.000007187 Function value and RMS = -7.7976769105 0.0003094780 after 3 LBFGS steps Eigenvalue % change = 0.000001345 Proposed step size: 0.000024494 D,D2,D3,E+,E-,E = -7.79144 -7.79768 -7.78521 -10088.741460785270 -10088.741460852325 -10088.741456923075 Predicted gradient component = 0.0000335276 New energy: -7.7976771984 LBFGS step = 0.000024494 Function value and RMS = -7.7976771984 0.0003750975 after 4 LBFGS steps Eigenvalue % change = 0.000003692 Proposed step size: 0.000029931 D,D2,D3,E+,E-,E = -7.82032 -7.79768 -7.84295 -10088.741460814141 -10088.741460852325 -10088.741456923075 Predicted gradient component = 0.0000190921 New energy: -7.7976772085 LBFGS step = 0.000029931 Function value and RMS = -7.7976772085 0.0008030800 after 5 LBFGS steps Eigenvalue % change = 0.000000130 Proposed step size: 0.000006374 D,D2,D3,E+,E-,E = -7.79051 -7.79768 -7.78335 -10088.741460787132 -10088.741460849531 -10088.741456923075 Predicted gradient component = 0.0000311993 New energy: -7.7976774062 LBFGS step = 0.000006374 Function value and RMS = -7.7976774062 0.0002315217 after 6 LBFGS steps Eigenvalue % change = 0.000002535 Diagonal inverse Hessian elements = 0.0001450535 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797677 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797677 -0.000000 0.500000 0.000148 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7414569343 0.0005839178 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0012006811 New energy: -10088.7414574940 LBFGS step = 0.001200681 Function value and RMS = -10088.7414574940 0.0003672610 after 1 LBFGS steps Proposed step size: 0.0004164939 New energy: -10088.7414578190 LBFGS step = 0.000416494 Function value and RMS = -10088.7414578190 0.0002773667 after 2 LBFGS steps Proposed step size: 0.0006564616 New energy: -10088.7414582446 LBFGS step = 0.000656462 Function value and RMS = -10088.7414582446 0.0004760305 after 3 LBFGS steps Proposed step size: 0.0004940534 New energy: -10088.7414586283 LBFGS step = 0.000494053 Function value and RMS = -10088.7414586283 0.0004368738 after 4 LBFGS steps Proposed step size: 0.0005750994 New energy: -10088.7414590009 LBFGS step = 0.000575099 Function value and RMS = -10088.7414590009 0.0003741576 after 5 LBFGS steps Proposed step size: 0.0017680832 New energy: -10088.7414596407 LBFGS step = 0.001768083 Function value and RMS = -10088.7414596407 0.0005086980 after 6 LBFGS steps Proposed step size: 0.0012008466 New energy: -10088.7414599536 LBFGS step = 0.001200847 Function value and RMS = -10088.7414599536 0.0005584518 after 7 LBFGS steps Proposed step size: 0.0000263710 New energy: -10088.7414603364 LBFGS step = 0.000026371 Function value and RMS = -10088.7414603364 0.0003558492 after 8 LBFGS steps Proposed step size: 0.0005772570 New energy: -10088.7414609268 LBFGS step = 0.000577257 Function value and RMS = -10088.7414609268 0.0003143190 after 9 LBFGS steps Proposed step size: 0.0007073313 New energy: -10088.7414613012 LBFGS step = 0.000707331 Function value and RMS = -10088.7414613012 0.0003639505 after 10 LBFGS steps Proposed step size: 0.0019150833 New energy: -10088.7414614642 LBFGS step = 0.001915083 Function value and RMS = -10088.7414614642 0.0011158285 after 11 LBFGS steps Proposed step size: 0.0006455906 New energy: -10088.7414623685 LBFGS step = 0.000645591 Function value and RMS = -10088.7414623685 0.0003494563 after 12 LBFGS steps Proposed step size: 0.0003123931 New energy: -10088.7414626572 LBFGS step = 0.000312393 Function value and RMS = -10088.7414626572 0.0002719681 after 13 LBFGS steps Proposed step size: 0.0007937782 New energy: -10088.7414630838 LBFGS step = 0.000793778 Function value and RMS = -10088.7414630838 0.0003469690 after 14 LBFGS steps Proposed step size: 0.0010940892 New energy: -10088.7414636156 LBFGS step = 0.001094089 Function value and RMS = -10088.7414636156 0.0004911634 after 15 LBFGS steps Proposed step size: 0.0018903328 New energy: -10088.7414642246 LBFGS step = 0.001890333 Function value and RMS = -10088.7414642246 0.0004867527 after 16 LBFGS steps Proposed step size: 0.0002099591 New energy: -10088.7414646484 LBFGS step = 0.000209959 Function value and RMS = -10088.7414646484 0.0002827642 after 17 LBFGS steps Proposed step size: 0.0003704233 New energy: -10088.7414651122 LBFGS step = 0.000370423 Function value and RMS = -10088.7414651122 0.0003580084 after 18 LBFGS steps Proposed step size: 0.0007302400 New energy: -10088.7414656030 LBFGS step = 0.000730240 Function value and RMS = -10088.7414656030 0.0004362469 after 19 LBFGS steps Proposed step size: 0.0022035474 New energy: -10088.7414660417 LBFGS step = 0.002203547 Function value and RMS = -10088.7414660417 0.0007492883 after 20 LBFGS steps Proposed step size: 0.0004253317 New energy: -10088.7414666004 LBFGS step = 0.000425332 Function value and RMS = -10088.7414666004 0.0003108099 after 21 LBFGS steps Proposed step size: 0.0003818328 New energy: -10088.7414669562 LBFGS step = 0.000381833 Function value and RMS = -10088.7414669562 0.0003298526 after 22 LBFGS steps Proposed step size: 0.0008468794 New energy: -10088.7414674889 LBFGS step = 0.000846879 Function value and RMS = -10088.7414674889 0.0004088286 after 23 LBFGS steps Proposed step size: 0.0019105608 New energy: -10088.7414676938 LBFGS step = 0.001910561 Function value and RMS = -10088.7414676938 0.0010456869 after 24 LBFGS steps Proposed step size: 0.0005506927 New energy: -10088.7414684715 LBFGS step = 0.000550693 Function value and RMS = -10088.7414684715 0.0003942543 after 25 LBFGS steps Proposed step size: 0.0004042872 New energy: -10088.7414688729 LBFGS step = 0.000404287 Function value and RMS = -10088.7414688729 0.0002790808 after 26 LBFGS steps Proposed step size: 0.0006803109 New energy: -10088.7414691132 LBFGS step = 0.000680311 Function value and RMS = -10088.7414691132 0.0003529921 after 27 LBFGS steps Proposed step size: 0.0011046280 New energy: -10088.7414696459 LBFGS step = 0.001104628 Function value and RMS = -10088.7414696459 0.0004180610 after 28 LBFGS steps Proposed step size: 0.0027722974 New energy: -10088.7414696198 LBFGS step = 0.002772297 Function value and RMS = -10088.7414696198 0.0012573161 after 29 LBFGS steps Proposed step size: 0.0001437238 New energy: -10088.7414707383 LBFGS step = 0.000143724 Function value and RMS = -10088.7414707383 0.0003416318 after 30 LBFGS steps Proposed step size: 0.0000488153 New energy: -10088.7414710205 LBFGS step = 0.000048815 Function value and RMS = -10088.7414710205 0.0002801670 after 31 LBFGS steps Proposed step size: 0.0006585616 New energy: -10088.7414714815 LBFGS step = 0.000658562 Function value and RMS = -10088.7414714815 0.0003794589 after 32 LBFGS steps Proposed step size: 0.0012777933 New energy: -10088.7414721046 LBFGS step = 0.001277793 Function value and RMS = -10088.7414721046 0.0004983208 after 33 LBFGS steps Proposed step size: 0.0029115993 New energy: -10088.7414725088 LBFGS step = 0.002911599 Function value and RMS = -10088.7414725088 0.0008620092 after 34 LBFGS steps Proposed step size: 0.0001305983 New energy: -10088.7414732696 LBFGS step = 0.000130598 Function value and RMS = -10088.7414732696 0.0003176631 after 35 LBFGS steps Proposed step size: 0.0002606000 New energy: -10088.7414736431 LBFGS step = 0.000260600 Function value and RMS = -10088.7414736431 0.0003204687 after 36 LBFGS steps Proposed step size: 0.0007376633 New energy: -10088.7414740827 LBFGS step = 0.000737663 Function value and RMS = -10088.7414740827 0.0004002898 after 37 LBFGS steps Proposed step size: 0.0017264014 New energy: -10088.7414745549 LBFGS step = 0.001726401 Function value and RMS = -10088.7414745549 0.0008917861 after 38 LBFGS steps Proposed step size: 0.0009825227 New energy: -10088.7414752068 LBFGS step = 0.000982523 Function value and RMS = -10088.7414752068 0.0003784781 after 39 LBFGS steps Proposed step size: 0.0005964824 New energy: -10088.7414756026 LBFGS step = 0.000596482 Function value and RMS = -10088.7414756026 0.0002872653 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006003605 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002873 Beginning of optimization cycle 77. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70949 -7.79788 -7.62109 -10088.741479406133 -10088.741479508579 -10088.741475602612 Predicted gradient component = 0.0000512227 Function value and RMS = -7.7978845945 0.0023078098 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1495631679 ,factor on device: 0.1495631679 ,G norm: 0.1495631679 Proposed step size: 0.0149563168 D,D2,D3,E+,E-,E = -7.64988 -7.78666 -7.51310 -10088.741479427554 -10088.741479427554 -10088.741475602612 Predicted gradient component = 0.0000000000 New energy: -7.7866635772 Function increased from -7.7978845945 to -7.7866635772 - reducing step size to 0.0002236914 D,D2,D3,E+,E-,E = -7.76257 -7.79780 -7.72734 -10088.741479474120 -10088.741479493678 -10088.741475602612 Predicted gradient component = 0.0000097789 New energy: -7.7978025018 LBFGS step = 0.000223691 Function value and RMS = -7.7978025018 0.0137417369 after 1 LBFGS steps Eigenvalue % change = 0.001052767 Proposed step size: 0.000190971 D,D2,D3,E+,E-,E = -7.68434 -7.79789 -7.57080 -10088.741479401477 -10088.741479488090 -10088.741475602612 Predicted gradient component = 0.0000433065 New energy: -7.7978870623 LBFGS step = 0.000190971 Function value and RMS = -7.7978870623 0.0001453531 after 2 LBFGS steps Eigenvalue % change = 0.001084403 Proposed step size: 0.000002016 D,D2,D3,E+,E-,E = -7.68993 -7.79789 -7.58197 -10088.741479421034 -10088.741479474120 -10088.741475602612 Predicted gradient component = 0.0000265427 New energy: -7.7978870775 LBFGS step = 0.000002016 Function value and RMS = -7.7978870775 0.0001210824 after 3 LBFGS steps Eigenvalue % change = 0.000000194 Diagonal inverse Hessian elements = 0.0002705575 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797887 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797887 0.000000 0.500000 0.000115 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7414756203 0.0002872653 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0007896404 New energy: -10088.7414759565 LBFGS step = 0.000789640 Function value and RMS = -10088.7414759565 0.0003560067 after 1 LBFGS steps Proposed step size: 0.0012072796 New energy: -10088.7414765880 LBFGS step = 0.001207280 Function value and RMS = -10088.7414765880 0.0004864937 after 2 LBFGS steps Proposed step size: 0.0020618921 New energy: -10088.7414770685 LBFGS step = 0.002061892 Function value and RMS = -10088.7414770685 0.0005685320 after 3 LBFGS steps Proposed step size: 0.0001820927 New energy: -10088.7414774820 LBFGS step = 0.000182093 Function value and RMS = -10088.7414774820 0.0002908252 after 4 LBFGS steps Proposed step size: 0.0001995123 New energy: -10088.7414778778 LBFGS step = 0.000199512 Function value and RMS = -10088.7414778778 0.0003336506 after 5 LBFGS steps Proposed step size: 0.0005393869 New energy: -10088.7414782271 LBFGS step = 0.000539387 Function value and RMS = -10088.7414782271 0.0003896142 after 6 LBFGS steps Proposed step size: 0.0019964945 New energy: -10088.7414785987 LBFGS step = 0.001996494 Function value and RMS = -10088.7414785987 0.0009128179 after 7 LBFGS steps Proposed step size: 0.0005224355 New energy: -10088.7414793000 LBFGS step = 0.000522435 Function value and RMS = -10088.7414793000 0.0003151912 after 8 LBFGS steps Proposed step size: 0.0003926552 New energy: -10088.7414795216 LBFGS step = 0.000392655 Function value and RMS = -10088.7414795216 0.0002786813 after 9 LBFGS steps Proposed step size: 0.0009009521 New energy: -10088.7414798783 LBFGS step = 0.000900952 Function value and RMS = -10088.7414798783 0.0003674993 after 10 LBFGS steps Proposed step size: 0.0013927972 New energy: -10088.7414804716 LBFGS step = 0.001392797 Function value and RMS = -10088.7414804716 0.0005929084 after 11 LBFGS steps Proposed step size: 0.0014806734 New energy: -10088.7414810248 LBFGS step = 0.001480673 Function value and RMS = -10088.7414810248 0.0003861657 after 12 LBFGS steps Proposed step size: 0.0008034603 New energy: -10088.7414815482 LBFGS step = 0.000803460 Function value and RMS = -10088.7414815482 0.0003175137 after 13 LBFGS steps Proposed step size: 0.0011357070 New energy: -10088.7414820911 LBFGS step = 0.001135707 Function value and RMS = -10088.7414820911 0.0006506343 after 14 LBFGS steps Proposed step size: 0.0004766726 New energy: -10088.7414825549 LBFGS step = 0.000476673 Function value and RMS = -10088.7414825549 0.0004271289 after 15 LBFGS steps Proposed step size: 0.0005373814 New energy: -10088.7414829396 LBFGS step = 0.000537381 Function value and RMS = -10088.7414829396 0.0003698227 after 16 LBFGS steps Proposed step size: 0.0013378365 New energy: -10088.7414835636 LBFGS step = 0.001337836 Function value and RMS = -10088.7414835636 0.0003846817 after 17 LBFGS steps Proposed step size: 0.0013906803 New energy: -10088.7414838281 LBFGS step = 0.001390680 Function value and RMS = -10088.7414838281 0.0006997225 after 18 LBFGS steps Proposed step size: 0.0005766290 New energy: -10088.7414843543 LBFGS step = 0.000576629 Function value and RMS = -10088.7414843543 0.0004002536 after 19 LBFGS steps Proposed step size: 0.0008044378 New energy: -10088.7414848357 LBFGS step = 0.000804438 Function value and RMS = -10088.7414848357 0.0003198330 after 20 LBFGS steps Proposed step size: 0.0006357863 New energy: -10088.7414851952 LBFGS step = 0.000635786 Function value and RMS = -10088.7414851952 0.0003763539 after 21 LBFGS steps Proposed step size: 0.0013631125 New energy: -10088.7414858388 LBFGS step = 0.001363112 Function value and RMS = -10088.7414858388 0.0006634734 after 22 LBFGS steps Proposed step size: 0.0013352246 New energy: -10088.7414864395 LBFGS step = 0.001335225 Function value and RMS = -10088.7414864395 0.0003980696 after 23 LBFGS steps Proposed step size: 0.0004550609 New energy: -10088.7414869219 LBFGS step = 0.000455061 Function value and RMS = -10088.7414869219 0.0003087627 after 24 LBFGS steps Proposed step size: 0.0010358930 New energy: -10088.7414874081 LBFGS step = 0.001035893 Function value and RMS = -10088.7414874081 0.0005088014 after 25 LBFGS steps Proposed step size: 0.0010559874 New energy: -10088.7414879054 LBFGS step = 0.001055987 Function value and RMS = -10088.7414879054 0.0005585181 after 26 LBFGS steps Proposed step size: 0.0004114654 New energy: -10088.7414883049 LBFGS step = 0.000411465 Function value and RMS = -10088.7414883049 0.0003779127 after 27 LBFGS steps Proposed step size: 0.0015666383 New energy: -10088.7414890062 LBFGS step = 0.001566638 Function value and RMS = -10088.7414890062 0.0003491868 after 28 LBFGS steps Proposed step size: 0.0007558022 New energy: -10088.7414893704 LBFGS step = 0.000755802 Function value and RMS = -10088.7414893704 0.0004448840 after 29 LBFGS steps Proposed step size: 0.0012384383 New energy: -10088.7414899208 LBFGS step = 0.001238438 Function value and RMS = -10088.7414899208 0.0004006495 after 30 LBFGS steps Proposed step size: 0.0023289457 New energy: -10088.7414902356 LBFGS step = 0.002328946 Function value and RMS = -10088.7414902356 0.0011827295 after 31 LBFGS steps Proposed step size: 0.0002693721 New energy: -10088.7414912162 LBFGS step = 0.000269372 Function value and RMS = -10088.7414912162 0.0003630174 after 32 LBFGS steps Proposed step size: 0.0000903866 New energy: -10088.7414916605 LBFGS step = 0.000090387 Function value and RMS = -10088.7414916605 0.0002730811 after 33 LBFGS steps Proposed step size: 0.0007406383 New energy: -10088.7414920423 LBFGS step = 0.000740638 Function value and RMS = -10088.7414920423 0.0003397001 after 34 LBFGS steps Proposed step size: 0.0012789104 New energy: -10088.7414926710 LBFGS step = 0.001278910 Function value and RMS = -10088.7414926710 0.0005415667 after 35 LBFGS steps Proposed step size: 0.0021860319 New energy: -10088.7414933313 LBFGS step = 0.002186032 Function value and RMS = -10088.7414933313 0.0004344816 after 36 LBFGS steps Proposed step size: 0.0005429387 New energy: -10088.7414937569 LBFGS step = 0.000542939 Function value and RMS = -10088.7414937569 0.0002809428 after 37 LBFGS steps Proposed step size: 0.0006863645 New energy: -10088.7414942281 LBFGS step = 0.000686365 Function value and RMS = -10088.7414942281 0.0003471649 after 38 LBFGS steps Proposed step size: 0.0007653906 New energy: -10088.7414946156 LBFGS step = 0.000765391 Function value and RMS = -10088.7414946156 0.0005248364 after 39 LBFGS steps Proposed step size: 0.0006691839 New energy: -10088.7414950375 LBFGS step = 0.000669184 Function value and RMS = -10088.7414950375 0.0003462043 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008106027 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003462 Beginning of optimization cycle 78. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76257 -7.79710 -7.72805 -10088.741498881951 -10088.741498955525 -10088.741495037451 Predicted gradient component = 0.0000367872 Function value and RMS = -7.7970984554 0.0047677039 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3089825246 ,factor on device: 0.3089825246 ,G norm: 0.3089825246 Proposed step size: 0.0308982525 D,D2,D3,E+,E-,E = -7.58562 -7.59059 -7.58065 -10088.741498815827 -10088.741498844698 -10088.741495037451 Predicted gradient component = 0.0000144355 New energy: -7.5905936633 Function increased from -7.7970984554 to -7.5905936633 - reducing step size to 0.0009547020 D,D2,D3,E+,E-,E = -7.79890 -7.79530 -7.80249 -10088.741498902440 -10088.741498971358 -10088.741495037451 Predicted gradient component = 0.0000344589 New energy: -7.7952986925 Function increased from -7.7970984554 to -7.7952986925 - reducing step size to 0.0000954702 D,D2,D3,E+,E-,E = -7.79238 -7.79711 -7.78764 -10088.741498909891 -10088.741498957388 -10088.741495037451 Predicted gradient component = 0.0000237487 New energy: -7.7971069927 LBFGS step = 0.000095470 Function value and RMS = -7.7971069927 0.0021154004 after 1 LBFGS steps Eigenvalue % change = 0.000109492 Proposed step size: 0.000028375 D,D2,D3,E+,E-,E = -7.77096 -7.79711 -7.74480 -10088.741498903371 -10088.741498942487 -10088.741495037451 Predicted gradient component = 0.0000195578 New energy: -7.7971089904 LBFGS step = 0.000028375 Function value and RMS = -7.7971089904 0.0002414429 after 2 LBFGS steps Eigenvalue % change = 0.000025621 Diagonal inverse Hessian elements = 0.0002111656 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797109 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797109 0.000000 0.500000 0.000253 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7414950496 0.0003462043 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0012076240 New energy: -10088.7414954901 LBFGS step = 0.001207624 Function value and RMS = -10088.7414954901 0.0003644397 after 1 LBFGS steps Proposed step size: 0.0007987144 New energy: -10088.7414958132 LBFGS step = 0.000798714 Function value and RMS = -10088.7414958132 0.0004433111 after 2 LBFGS steps Proposed step size: 0.0002938042 New energy: -10088.7414961047 LBFGS step = 0.000293804 Function value and RMS = -10088.7414961047 0.0003398780 after 3 LBFGS steps Proposed step size: 0.0013534982 New energy: -10088.7414967809 LBFGS step = 0.001353498 Function value and RMS = -10088.7414967809 0.0003466213 after 4 LBFGS steps Proposed step size: 0.0009966955 New energy: -10088.7414970566 LBFGS step = 0.000996696 Function value and RMS = -10088.7414970566 0.0006431601 after 5 LBFGS steps Proposed step size: 0.0001839849 New energy: -10088.7414973071 LBFGS step = 0.000183985 Function value and RMS = -10088.7414973071 0.0003639793 after 6 LBFGS steps Proposed step size: 0.0005813452 New energy: -10088.7414977448 LBFGS step = 0.000581345 Function value and RMS = -10088.7414977448 0.0002761147 after 7 LBFGS steps Proposed step size: 0.0006372765 New energy: -10088.7414980996 LBFGS step = 0.000637276 Function value and RMS = -10088.7414980996 0.0003329200 after 8 LBFGS steps Proposed step size: 0.0014246374 New energy: -10088.7414986817 LBFGS step = 0.001424637 Function value and RMS = -10088.7414986817 0.0003711139 after 9 LBFGS steps Proposed step size: 0.0028790964 New energy: -10088.7414968535 LBFGS step = 0.002879096 Function value and RMS = -10088.7414968535 0.0019789578 after 10 LBFGS steps Proposed step size: 0.0010522035 New energy: -10088.7414994305 LBFGS step = 0.001052203 Function value and RMS = -10088.7414994305 0.0002904132 after 11 LBFGS steps Proposed step size: 0.0000251893 New energy: -10088.7414995255 LBFGS step = 0.000025189 Function value and RMS = -10088.7414995255 0.0002264392 after 12 LBFGS steps Proposed step size: 0.0006303475 New energy: -10088.7415000359 LBFGS step = 0.000630348 Function value and RMS = -10088.7415000359 0.0002983525 after 13 LBFGS steps Proposed step size: 0.0008995914 New energy: -10088.7415003553 LBFGS step = 0.000899591 Function value and RMS = -10088.7415003553 0.0005617374 after 14 LBFGS steps Proposed step size: 0.0008891398 New energy: -10088.7415007744 LBFGS step = 0.000889140 Function value and RMS = -10088.7415007744 0.0003285747 after 15 LBFGS steps Proposed step size: 0.0010411553 New energy: -10088.7415011860 LBFGS step = 0.001041155 Function value and RMS = -10088.7415011860 0.0002502771 after 16 LBFGS steps Proposed step size: 0.0009089215 New energy: -10088.7415014859 LBFGS step = 0.000908921 Function value and RMS = -10088.7415014859 0.0003953821 after 17 LBFGS steps Proposed step size: 0.0010410278 New energy: -10088.7415018845 LBFGS step = 0.001041028 Function value and RMS = -10088.7415018845 0.0003969001 after 18 LBFGS steps Proposed step size: 0.0004980886 New energy: -10088.7415023390 LBFGS step = 0.000498089 Function value and RMS = -10088.7415023390 0.0003026284 after 19 LBFGS steps Proposed step size: 0.0008013634 New energy: -10088.7415027004 LBFGS step = 0.000801363 Function value and RMS = -10088.7415027004 0.0005159218 after 20 LBFGS steps Proposed step size: 0.0004627729 New energy: -10088.7415031400 LBFGS step = 0.000462773 Function value and RMS = -10088.7415031400 0.0003888655 after 21 LBFGS steps Proposed step size: 0.0002985480 New energy: -10088.7415033923 LBFGS step = 0.000298548 Function value and RMS = -10088.7415033923 0.0003429178 after 22 LBFGS steps Proposed step size: 0.0017505137 New energy: -10088.7415040629 LBFGS step = 0.001750514 Function value and RMS = -10088.7415040629 0.0006413954 after 23 LBFGS steps Proposed step size: 0.0011994985 New energy: -10088.7415045816 LBFGS step = 0.001199498 Function value and RMS = -10088.7415045816 0.0005076820 after 24 LBFGS steps Proposed step size: 0.0000871156 New energy: -10088.7415047465 LBFGS step = 0.000087116 Function value and RMS = -10088.7415047465 0.0003019629 after 25 LBFGS steps Proposed step size: 0.0003708324 New energy: -10088.7415051507 LBFGS step = 0.000370832 Function value and RMS = -10088.7415051507 0.0002356288 after 26 LBFGS steps Proposed step size: 0.0007138976 New energy: -10088.7415055037 LBFGS step = 0.000713898 Function value and RMS = -10088.7415055037 0.0003319071 after 27 LBFGS steps Proposed step size: 0.0015532239 New energy: -10088.7415058529 LBFGS step = 0.001553224 Function value and RMS = -10088.7415058529 0.0008064757 after 28 LBFGS steps Proposed step size: 0.0007678608 New energy: -10088.7415063987 LBFGS step = 0.000767861 Function value and RMS = -10088.7415063987 0.0003230788 after 29 LBFGS steps Proposed step size: 0.0004151192 New energy: -10088.7415067954 LBFGS step = 0.000415119 Function value and RMS = -10088.7415067954 0.0002578296 after 30 LBFGS steps Proposed step size: 0.0006988288 New energy: -10088.7415070478 LBFGS step = 0.000698829 Function value and RMS = -10088.7415070478 0.0003240428 after 31 LBFGS steps Proposed step size: 0.0011042754 New energy: -10088.7415075330 LBFGS step = 0.001104275 Function value and RMS = -10088.7415075330 0.0004944481 after 32 LBFGS steps Proposed step size: 0.0015668133 New energy: -10088.7415081393 LBFGS step = 0.001566813 Function value and RMS = -10088.7415081393 0.0004184089 after 33 LBFGS steps Proposed step size: 0.0004023649 New energy: -10088.7415085351 LBFGS step = 0.000402365 Function value and RMS = -10088.7415085351 0.0002942639 after 34 LBFGS steps Proposed step size: 0.0006717693 New energy: -10088.7415090511 LBFGS step = 0.000671769 Function value and RMS = -10088.7415090511 0.0003913069 after 35 LBFGS steps Proposed step size: 0.0005815382 New energy: -10088.7415094236 LBFGS step = 0.000581538 Function value and RMS = -10088.7415094236 0.0004507138 after 36 LBFGS steps Proposed step size: 0.0008047634 New energy: -10088.7415097672 LBFGS step = 0.000804763 Function value and RMS = -10088.7415097672 0.0003618415 after 37 LBFGS steps Proposed step size: 0.0021263268 New energy: -10088.7415103018 LBFGS step = 0.002126327 Function value and RMS = -10088.7415103018 0.0007469976 after 38 LBFGS steps Proposed step size: 0.0004252627 New energy: -10088.7415108150 LBFGS step = 0.000425263 Function value and RMS = -10088.7415108150 0.0003392176 after 39 LBFGS steps Proposed step size: 0.0000464481 New energy: -10088.7415110189 LBFGS step = 0.000046448 Function value and RMS = -10088.7415110189 0.0002962784 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010625584 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002963 Beginning of optimization cycle 79. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73370 -7.79718 -7.67023 -10088.741514863446 -10088.741514908150 -10088.741511018947 Predicted gradient component = 0.0000223517 Function value and RMS = -7.7971778727 0.0009750264 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0631889339 ,factor on device: 0.0631889339 ,G norm: 0.0631889339 Proposed step size: 0.0063188934 D,D2,D3,E+,E-,E = -7.78772 -7.79689 -7.77855 -10088.741514924914 -10088.741514900699 -10088.741511018947 Predicted gradient component = -0.0000121072 New energy: -7.7968929430 LBFGS step = 0.000399284 Function value and RMS = -7.7968929430 0.0246629189 after 1 LBFGS steps Eigenvalue % change = 0.003654400 Proposed step size: 0.000381115 D,D2,D3,E+,E-,E = -7.77189 -7.79718 -7.74660 -10088.741514899768 -10088.741514910012 -10088.741511018947 Predicted gradient component = 0.0000051223 New energy: -7.7971785123 LBFGS step = 0.000381115 Function value and RMS = -7.7971785123 0.0002790029 after 2 LBFGS steps Eigenvalue % change = 0.003662470 Proposed step size: 0.000004294 D,D2,D3,E+,E-,E = -7.76444 -7.79718 -7.73169 -10088.741514898837 -10088.741514903493 -10088.741511018947 Predicted gradient component = 0.0000023283 New energy: -7.7971785822 LBFGS step = 0.000004294 Function value and RMS = -7.7971785822 0.0002386960 after 3 LBFGS steps Eigenvalue % change = 0.000000897 Diagonal inverse Hessian elements = 0.0006359015 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797179 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797179 0.000000 0.500000 0.000131 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415110217 0.0002962784 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0007883306 New energy: -10088.7415117174 LBFGS step = 0.000788331 Function value and RMS = -10088.7415117174 0.0004216903 after 1 LBFGS steps Proposed step size: 0.0015570954 New energy: -10088.7415117435 LBFGS step = 0.001557095 Function value and RMS = -10088.7415117435 0.0009528884 after 2 LBFGS steps Proposed step size: 0.0000550278 New energy: -10088.7415123163 LBFGS step = 0.000055028 Function value and RMS = -10088.7415123163 0.0003496525 after 3 LBFGS steps Proposed step size: 0.0005051477 New energy: -10088.7415126218 LBFGS step = 0.000505148 Function value and RMS = -10088.7415126218 0.0002522914 after 4 LBFGS steps Proposed step size: 0.0011825119 New energy: -10088.7415130055 LBFGS step = 0.001182512 Function value and RMS = -10088.7415130055 0.0003460479 after 5 LBFGS steps Proposed step size: 0.0011604529 New energy: -10088.7415135680 LBFGS step = 0.001160453 Function value and RMS = -10088.7415135680 0.0003797962 after 6 LBFGS steps Proposed step size: 0.0027050201 New energy: -10088.7415132849 LBFGS step = 0.002705020 Function value and RMS = -10088.7415132849 0.0014366793 after 7 LBFGS steps Proposed step size: 0.0003460332 New energy: -10088.7415145570 LBFGS step = 0.000346033 Function value and RMS = -10088.7415145570 0.0003480470 after 8 LBFGS steps Proposed step size: 0.0001508372 New energy: -10088.7415148187 LBFGS step = 0.000150837 Function value and RMS = -10088.7415148187 0.0002278059 after 9 LBFGS steps Proposed step size: 0.0003903527 New energy: -10088.7415151857 LBFGS step = 0.000390353 Function value and RMS = -10088.7415151857 0.0003030785 after 10 LBFGS steps Proposed step size: 0.0008842636 New energy: -10088.7415156448 LBFGS step = 0.000884264 Function value and RMS = -10088.7415156448 0.0003418802 after 11 LBFGS steps Proposed step size: 0.0029241266 New energy: -10088.7415152704 LBFGS step = 0.002924127 Function value and RMS = -10088.7415152704 0.0011797878 after 12 LBFGS steps Proposed step size: 0.0004647342 New energy: -10088.7415163098 LBFGS step = 0.000464734 Function value and RMS = -10088.7415163098 0.0002581473 after 13 LBFGS steps Proposed step size: 0.0001158275 New energy: -10088.7415164858 LBFGS step = 0.000115827 Function value and RMS = -10088.7415164858 0.0002382104 after 14 LBFGS steps Proposed step size: 0.0007949591 New energy: -10088.7415169487 LBFGS step = 0.000794959 Function value and RMS = -10088.7415169487 0.0003200226 after 15 LBFGS steps Proposed step size: 0.0014524242 New energy: -10088.7415172774 LBFGS step = 0.001452424 Function value and RMS = -10088.7415172774 0.0008310858 after 16 LBFGS steps Proposed step size: 0.0009279612 New energy: -10088.7415179517 LBFGS step = 0.000927961 Function value and RMS = -10088.7415179517 0.0003764501 after 17 LBFGS steps Proposed step size: 0.0008853388 New energy: -10088.7415183922 LBFGS step = 0.000885339 Function value and RMS = -10088.7415183922 0.0002809173 after 18 LBFGS steps Proposed step size: 0.0009599994 New energy: -10088.7415187154 LBFGS step = 0.000959999 Function value and RMS = -10088.7415187154 0.0003354639 after 19 LBFGS steps Proposed step size: 0.0016926969 New energy: -10088.7415193226 LBFGS step = 0.001692697 Function value and RMS = -10088.7415193226 0.0005992396 after 20 LBFGS steps Proposed step size: 0.0015174957 New energy: -10088.7415199326 LBFGS step = 0.001517496 Function value and RMS = -10088.7415199326 0.0003482880 after 21 LBFGS steps Proposed step size: 0.0003778144 New energy: -10088.7415202782 LBFGS step = 0.000377814 Function value and RMS = -10088.7415202782 0.0002866901 after 22 LBFGS steps Proposed step size: 0.0009338596 New energy: -10088.7415208062 LBFGS step = 0.000933860 Function value and RMS = -10088.7415208062 0.0005042520 after 23 LBFGS steps Proposed step size: 0.0006731131 New energy: -10088.7415211983 LBFGS step = 0.000673113 Function value and RMS = -10088.7415211983 0.0004264407 after 24 LBFGS steps Proposed step size: 0.0009053416 New energy: -10088.7415216537 LBFGS step = 0.000905342 Function value and RMS = -10088.7415216537 0.0003999963 after 25 LBFGS steps Proposed step size: 0.0023408744 New energy: -10088.7415223252 LBFGS step = 0.002340874 Function value and RMS = -10088.7415223252 0.0005858767 after 26 LBFGS steps Proposed step size: 0.0014650206 New energy: -10088.7415227303 LBFGS step = 0.001465021 Function value and RMS = -10088.7415227303 0.0005784602 after 27 LBFGS steps Proposed step size: 0.0001280869 New energy: -10088.7415230414 LBFGS step = 0.000128087 Function value and RMS = -10088.7415230414 0.0003528874 after 28 LBFGS steps Proposed step size: 0.0003143762 New energy: -10088.7415236523 LBFGS step = 0.000314376 Function value and RMS = -10088.7415236523 0.0003232959 after 29 LBFGS steps Proposed step size: 0.0007598561 New energy: -10088.7415239550 LBFGS step = 0.000759856 Function value and RMS = -10088.7415239550 0.0003812878 after 30 LBFGS steps Proposed step size: 0.0021355862 New energy: -10088.7415245129 LBFGS step = 0.002135586 Function value and RMS = -10088.7415245129 0.0009251513 after 31 LBFGS steps Proposed step size: 0.0017581820 New energy: -10088.7415253818 LBFGS step = 0.001758182 Function value and RMS = -10088.7415253818 0.0003626228 after 32 LBFGS steps Proposed step size: 0.0006684712 New energy: -10088.7415257609 LBFGS step = 0.000668471 Function value and RMS = -10088.7415257609 0.0002915725 after 33 LBFGS steps Proposed step size: 0.0012038636 New energy: -10088.7415262088 LBFGS step = 0.001203864 Function value and RMS = -10088.7415262088 0.0003861809 after 34 LBFGS steps Proposed step size: 0.0017593367 New energy: -10088.7415267248 LBFGS step = 0.001759337 Function value and RMS = -10088.7415267248 0.0007280089 after 35 LBFGS steps Proposed step size: 0.0008275037 New energy: -10088.7415273078 LBFGS step = 0.000827504 Function value and RMS = -10088.7415273078 0.0004129971 after 36 LBFGS steps Proposed step size: 0.0009502401 New energy: -10088.7415278722 LBFGS step = 0.000950240 Function value and RMS = -10088.7415278722 0.0003207473 after 37 LBFGS steps Proposed step size: 0.0009277742 New energy: -10088.7415282801 LBFGS step = 0.000927774 Function value and RMS = -10088.7415282801 0.0003963981 after 38 LBFGS steps Proposed step size: 0.0021730957 New energy: -10088.7415286181 LBFGS step = 0.002173096 Function value and RMS = -10088.7415286181 0.0008345944 after 39 LBFGS steps Proposed step size: 0.0006394202 New energy: -10088.7415293045 LBFGS step = 0.000639420 Function value and RMS = -10088.7415293045 0.0003747222 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003535002 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003747 Beginning of optimization cycle 80. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81845 -7.79719 -7.83971 -10088.741533240303 -10088.741533187218 -10088.741529304534 Predicted gradient component = -0.0000265427 Function value and RMS = -7.7971920519 0.0008239416 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0533975174 ,factor on device: 0.0533975174 ,G norm: 0.0533975174 Proposed step size: 0.0053397517 D,D2,D3,E+,E-,E = -7.78865 -7.79712 -7.78018 -10088.741533234715 -10088.741533163004 -10088.741529304534 Predicted gradient component = -0.0000358559 New energy: -7.7971244577 LBFGS step = 0.000285129 Function value and RMS = -7.7971244577 0.0107514933 after 1 LBFGS steps Eigenvalue % change = 0.000866913 Proposed step size: 0.000249287 D,D2,D3,E+,E-,E = -7.77282 -7.79719 -7.74844 -10088.741533203050 -10088.741533178836 -10088.741529304534 Predicted gradient component = -0.0000121072 New energy: -7.7971931381 LBFGS step = 0.000249287 Function value and RMS = -7.7971931381 0.0004013369 after 2 LBFGS steps Eigenvalue % change = 0.000880835 Proposed step size: 0.000008339 D,D2,D3,E+,E-,E = -7.77375 -7.79719 -7.75031 -10088.741533211432 -10088.741533171386 -10088.741529304534 Predicted gradient component = -0.0000200234 New energy: -7.7971932703 LBFGS step = 0.000008339 Function value and RMS = -7.7971932703 0.0003150980 after 3 LBFGS steps Eigenvalue % change = 0.000001697 Proposed step size: 0.000021172 D,D2,D3,E+,E-,E = -7.80635 -7.79719 -7.81550 -10088.741533211432 -10088.741533203982 -10088.741529304534 Predicted gradient component = -0.0000037253 New energy: -7.7971934914 LBFGS step = 0.000021172 Function value and RMS = -7.7971934914 0.0002494890 after 4 LBFGS steps Eigenvalue % change = 0.000002836 Diagonal inverse Hessian elements = 0.0008510733 Reason for termination: Convergence achieved Smallest eigenvalue converged in 4 steps value is -7.797193 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797193 0.000000 0.500000 0.000252 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415293064 0.0003747222 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005978811 New energy: -10088.7415297190 LBFGS step = 0.000597881 Function value and RMS = -10088.7415297190 0.0003124461 after 1 LBFGS steps Proposed step size: 0.0008601304 New energy: -10088.7415300310 LBFGS step = 0.000860130 Function value and RMS = -10088.7415300310 0.0003660700 after 2 LBFGS steps Proposed step size: 0.0016861946 New energy: -10088.7415306605 LBFGS step = 0.001686195 Function value and RMS = -10088.7415306605 0.0006007277 after 3 LBFGS steps Proposed step size: 0.0018459924 New energy: -10088.7415312584 LBFGS step = 0.001845992 Function value and RMS = -10088.7415312584 0.0003999764 after 4 LBFGS steps Proposed step size: 0.0006446241 New energy: -10088.7415317381 LBFGS step = 0.000644624 Function value and RMS = -10088.7415317381 0.0003121511 after 5 LBFGS steps Proposed step size: 0.0012065160 New energy: -10088.7415323332 LBFGS step = 0.001206516 Function value and RMS = -10088.7415323332 0.0005390151 after 6 LBFGS steps Proposed step size: 0.0008221300 New energy: -10088.7415327998 LBFGS step = 0.000822130 Function value and RMS = -10088.7415327998 0.0005175806 after 7 LBFGS steps Proposed step size: 0.0004666700 New energy: -10088.7415331816 LBFGS step = 0.000466670 Function value and RMS = -10088.7415331816 0.0003926040 after 8 LBFGS steps Proposed step size: 0.0019056943 New energy: -10088.7415338960 LBFGS step = 0.001905694 Function value and RMS = -10088.7415338960 0.0004572965 after 9 LBFGS steps Proposed step size: 0.0007968843 New energy: -10088.7415342359 LBFGS step = 0.000796884 Function value and RMS = -10088.7415342359 0.0005055752 after 10 LBFGS steps Proposed step size: 0.0003058466 New energy: -10088.7415344957 LBFGS step = 0.000305847 Function value and RMS = -10088.7415344957 0.0004034985 after 11 LBFGS steps Proposed step size: 0.0017385089 New energy: -10088.7415352352 LBFGS step = 0.001738509 Function value and RMS = -10088.7415352352 0.0004318133 after 12 LBFGS steps Proposed step size: 0.0008423919 New energy: -10088.7415354596 LBFGS step = 0.000842392 Function value and RMS = -10088.7415354596 0.0006051215 after 13 LBFGS steps Proposed step size: 0.0000546035 New energy: -10088.7415358210 LBFGS step = 0.000054603 Function value and RMS = -10088.7415358210 0.0003643887 after 14 LBFGS steps Proposed step size: 0.0006903530 New energy: -10088.7415363882 LBFGS step = 0.000690353 Function value and RMS = -10088.7415363882 0.0003000806 after 15 LBFGS steps Proposed step size: 0.0009303039 New energy: -10088.7415368380 LBFGS step = 0.000930304 Function value and RMS = -10088.7415368380 0.0003690169 after 16 LBFGS steps Proposed step size: 0.0017966373 New energy: -10088.7415376063 LBFGS step = 0.001796637 Function value and RMS = -10088.7415376063 0.0004790453 after 17 LBFGS steps Proposed step size: 0.0033741335 New energy: -10088.7415367849 LBFGS step = 0.003374134 Function value and RMS = -10088.7415367849 0.0016044097 after 18 LBFGS steps Proposed step size: 0.0010945843 New energy: -10088.7415384706 LBFGS step = 0.001094584 Function value and RMS = -10088.7415384706 0.0002906062 after 19 LBFGS steps Proposed step size: 0.0000448150 New energy: -10088.7415386550 LBFGS step = 0.000044815 Function value and RMS = -10088.7415386550 0.0002401196 after 20 LBFGS steps Proposed step size: 0.0005159925 New energy: -10088.7415393591 LBFGS step = 0.000515992 Function value and RMS = -10088.7415393591 0.0003578662 after 21 LBFGS steps Proposed step size: 0.0011873178 New energy: -10088.7415396860 LBFGS step = 0.001187318 Function value and RMS = -10088.7415396860 0.0006836641 after 22 LBFGS steps Proposed step size: 0.0008791592 New energy: -10088.7415401731 LBFGS step = 0.000879159 Function value and RMS = -10088.7415401731 0.0004036524 after 23 LBFGS steps Proposed step size: 0.0014435375 New energy: -10088.7415407412 LBFGS step = 0.001443538 Function value and RMS = -10088.7415407412 0.0003038637 after 24 LBFGS steps Proposed step size: 0.0010177986 New energy: -10088.7415410727 LBFGS step = 0.001017799 Function value and RMS = -10088.7415410727 0.0003635038 after 25 LBFGS steps Proposed step size: 0.0020079086 New energy: -10088.7415415822 LBFGS step = 0.002007909 Function value and RMS = -10088.7415415822 0.0006570224 after 26 LBFGS steps Proposed step size: 0.0007074603 New energy: -10088.7415421875 LBFGS step = 0.000707460 Function value and RMS = -10088.7415421875 0.0003703494 after 27 LBFGS steps Proposed step size: 0.0000939857 New energy: -10088.7415424762 LBFGS step = 0.000093986 Function value and RMS = -10088.7415424762 0.0003127886 after 28 LBFGS steps Proposed step size: 0.0004283302 New energy: -10088.7415430201 LBFGS step = 0.000428330 Function value and RMS = -10088.7415430201 0.0004220314 after 29 LBFGS steps Proposed step size: 0.0011269554 New energy: -10088.7415433694 LBFGS step = 0.001126955 Function value and RMS = -10088.7415433694 0.0006320812 after 30 LBFGS steps Proposed step size: 0.0007738539 New energy: -10088.7415438751 LBFGS step = 0.000773854 Function value and RMS = -10088.7415438751 0.0003945019 after 31 LBFGS steps Proposed step size: 0.0016777278 New energy: -10088.7415444134 LBFGS step = 0.001677728 Function value and RMS = -10088.7415444134 0.0003207016 after 32 LBFGS steps Proposed step size: 0.0009481704 New energy: -10088.7415447626 LBFGS step = 0.000948170 Function value and RMS = -10088.7415447626 0.0003895213 after 33 LBFGS steps Proposed step size: 0.0021092187 New energy: -10088.7415454108 LBFGS step = 0.002109219 Function value and RMS = -10088.7415454108 0.0005164089 after 34 LBFGS steps Proposed step size: 0.0007621571 New energy: -10088.7415458709 LBFGS step = 0.000762157 Function value and RMS = -10088.7415458709 0.0004607944 after 35 LBFGS steps Proposed step size: 0.0000596468 New energy: -10088.7415462118 LBFGS step = 0.000059647 Function value and RMS = -10088.7415462118 0.0003429953 after 36 LBFGS steps Proposed step size: 0.0002698117 New energy: -10088.7415467789 LBFGS step = 0.000269812 Function value and RMS = -10088.7415467789 0.0003657014 after 37 LBFGS steps Proposed step size: 0.0009818514 New energy: -10088.7415471682 LBFGS step = 0.000981851 Function value and RMS = -10088.7415471682 0.0004637963 after 38 LBFGS steps Proposed step size: 0.0016221129 New energy: -10088.7415476600 LBFGS step = 0.001622113 Function value and RMS = -10088.7415476600 0.0003970406 after 39 LBFGS steps Proposed step size: 0.0016255171 New energy: -10088.7415481918 LBFGS step = 0.001625517 Function value and RMS = -10088.7415481918 0.0003765879 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006880548 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003766 Beginning of optimization cycle 81. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.67689 -7.79729 -7.55649 -10088.741552045569 -10088.741552014835 -10088.741548191756 Predicted gradient component = -0.0000153668 Function value and RMS = -7.7972913466 0.0052147030 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3379513769 ,factor on device: 0.3379513769 ,G norm: 0.3379513769 Proposed step size: 0.0337951377 D,D2,D3,E+,E-,E = -7.40122 -7.50795 -7.29449 -10088.741551868618 -10088.741551916115 -10088.741548191756 Predicted gradient component = 0.0000237487 New energy: -7.5079531392 Function increased from -7.7972913466 to -7.5079531392 - reducing step size to 0.0011421113 D,D2,D3,E+,E-,E = -7.69924 -7.79474 -7.60374 -10088.741552044638 -10088.741552038118 -10088.741548191756 Predicted gradient component = -0.0000032596 New energy: -7.7947449948 Function increased from -7.7972913466 to -7.7947449948 - reducing step size to 0.0001142111 D,D2,D3,E+,E-,E = -7.67130 -7.79730 -7.54531 -10088.741552032530 -10088.741552022286 -10088.741548191756 Predicted gradient component = -0.0000051223 New energy: -7.7973006244 LBFGS step = 0.000114211 Function value and RMS = -7.7973006244 0.0029331121 after 1 LBFGS steps Eigenvalue % change = 0.000118987 Proposed step size: 0.000038989 D,D2,D3,E+,E-,E = -7.68434 -7.79730 -7.57138 -10088.741552039981 -10088.741552027874 -10088.741548191756 Predicted gradient component = -0.0000060536 New energy: -7.7973044415 LBFGS step = 0.000038989 Function value and RMS = -7.7973044415 0.0004507107 after 2 LBFGS steps Eigenvalue % change = 0.000048955 Proposed step size: 0.000006676 D,D2,D3,E+,E-,E = -7.73091 -7.79730 -7.66451 -10088.741552054882 -10088.741552059539 -10088.741548191756 Predicted gradient component = 0.0000023283 New energy: -7.7973046158 LBFGS step = 0.000006676 Function value and RMS = -7.7973046158 0.0003699123 after 3 LBFGS steps Eigenvalue % change = 0.000002235 Proposed step size: 0.000035870 D,D2,D3,E+,E-,E = -7.69086 -7.79731 -7.58442 -10088.741552049294 -10088.741552025080 -10088.741548191756 Predicted gradient component = -0.0000121072 New energy: -7.7973051185 LBFGS step = 0.000035870 Function value and RMS = -7.7973051185 0.0003463478 after 4 LBFGS steps Eigenvalue % change = 0.000006446 Proposed step size: 0.000029718 D,D2,D3,E+,E-,E = -7.66665 -7.79730 -7.53599 -10088.741552034393 -10088.741552015767 -10088.741548191756 Predicted gradient component = -0.0000093132 New energy: -7.7973049875 LBFGS step = 0.000029718 Function value and RMS = -7.7973049875 0.0010544365 after 5 LBFGS steps Eigenvalue % change = 0.000001679 Proposed step size: 0.000009943 D,D2,D3,E+,E-,E = -7.66572 -7.79731 -7.53413 -10088.741552038118 -10088.741552011110 -10088.741548191756 Predicted gradient component = -0.0000135042 New energy: -7.7973053024 LBFGS step = 0.000009943 Function value and RMS = -7.7973053024 0.0002867234 after 6 LBFGS steps Eigenvalue % change = 0.000004038 Diagonal inverse Hessian elements = 0.0001509971 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797305 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797305 0.000000 0.500000 0.000128 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415481796 0.0003765879 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0011625207 New energy: -10088.7415486025 LBFGS step = 0.001162521 Function value and RMS = -10088.7415486025 0.0003596714 after 1 LBFGS steps Proposed step size: 0.0010067997 New energy: -10088.7415490905 LBFGS step = 0.001006800 Function value and RMS = -10088.7415490905 0.0004196781 after 2 LBFGS steps Proposed step size: 0.0005764412 New energy: -10088.7415495161 LBFGS step = 0.000576441 Function value and RMS = -10088.7415495161 0.0003942882 after 3 LBFGS steps Proposed step size: 0.0005397354 New energy: -10088.7415499445 LBFGS step = 0.000539735 Function value and RMS = -10088.7415499445 0.0003719308 after 4 LBFGS steps Proposed step size: 0.0006554487 New energy: -10088.7415504372 LBFGS step = 0.000655449 Function value and RMS = -10088.7415504372 0.0003686092 after 5 LBFGS steps Proposed step size: 0.0009727558 New energy: -10088.7415508209 LBFGS step = 0.000972756 Function value and RMS = -10088.7415508209 0.0003605655 after 6 LBFGS steps Proposed step size: 0.0023182500 New energy: -10088.7415512232 LBFGS step = 0.002318250 Function value and RMS = -10088.7415512232 0.0006365511 after 7 LBFGS steps Proposed step size: 0.0005576191 New energy: -10088.7415516675 LBFGS step = 0.000557619 Function value and RMS = -10088.7415516675 0.0003111647 after 8 LBFGS steps Proposed step size: 0.0002297389 New energy: -10088.7415519916 LBFGS step = 0.000229739 Function value and RMS = -10088.7415519916 0.0003246584 after 9 LBFGS steps Proposed step size: 0.0008166268 New energy: -10088.7415524377 LBFGS step = 0.000816627 Function value and RMS = -10088.7415524377 0.0004091106 after 10 LBFGS steps Proposed step size: 0.0015944036 New energy: -10088.7415526025 LBFGS step = 0.001594404 Function value and RMS = -10088.7415526025 0.0010391137 after 11 LBFGS steps Proposed step size: 0.0001564855 New energy: -10088.7415533140 LBFGS step = 0.000156485 Function value and RMS = -10088.7415533140 0.0003762296 after 12 LBFGS steps Proposed step size: 0.0004008956 New energy: -10088.7415536689 LBFGS step = 0.000400896 Function value and RMS = -10088.7415536689 0.0002659691 after 13 LBFGS steps Proposed step size: 0.0008739226 New energy: -10088.7415539529 LBFGS step = 0.000873923 Function value and RMS = -10088.7415539529 0.0003632727 after 14 LBFGS steps Proposed step size: 0.0012374050 New energy: -10088.7415545071 LBFGS step = 0.001237405 Function value and RMS = -10088.7415545071 0.0003962379 after 15 LBFGS steps Proposed step size: 0.0024318221 New energy: -10088.7415544810 LBFGS step = 0.002431822 Function value and RMS = -10088.7415544810 0.0013519458 after 16 LBFGS steps Proposed step size: 0.0003801685 New energy: -10088.7415555827 LBFGS step = 0.000380168 Function value and RMS = -10088.7415555827 0.0003465899 after 17 LBFGS steps Proposed step size: 0.0000866098 New energy: -10088.7415558165 LBFGS step = 0.000086610 Function value and RMS = -10088.7415558165 0.0002390851 after 18 LBFGS steps Proposed step size: 0.0006908360 New energy: -10088.7415563185 LBFGS step = 0.000690836 Function value and RMS = -10088.7415563185 0.0003283932 after 19 LBFGS steps Proposed step size: 0.0011724765 New energy: -10088.7415568065 LBFGS step = 0.001172476 Function value and RMS = -10088.7415568065 0.0003916970 after 20 LBFGS steps Proposed step size: 0.0036412335 New energy: -10088.7415562682 LBFGS step = 0.003641234 Function value and RMS = -10088.7415562682 0.0014493768 after 21 LBFGS steps Proposed step size: 0.0008318249 New energy: -10088.7415577341 LBFGS step = 0.000831825 Function value and RMS = -10088.7415577341 0.0002687316 after 22 LBFGS steps Proposed step size: 0.0000896622 New energy: -10088.7415579138 LBFGS step = 0.000089662 Function value and RMS = -10088.7415579138 0.0002245016 after 23 LBFGS steps Proposed step size: 0.0008200180 New energy: -10088.7415582854 LBFGS step = 0.000820018 Function value and RMS = -10088.7415582854 0.0002883600 after 24 LBFGS steps Proposed step size: 0.0013529564 New energy: -10088.7415586859 LBFGS step = 0.001352956 Function value and RMS = -10088.7415586859 0.0005525580 after 25 LBFGS steps Proposed step size: 0.0016835338 New energy: -10088.7415591720 LBFGS step = 0.001683534 Function value and RMS = -10088.7415591720 0.0003460517 after 26 LBFGS steps Proposed step size: 0.0009625675 New energy: -10088.7415596442 LBFGS step = 0.000962567 Function value and RMS = -10088.7415596442 0.0002765293 after 27 LBFGS steps Proposed step size: 0.0015260491 New energy: -10088.7415600773 LBFGS step = 0.001526049 Function value and RMS = -10088.7415600773 0.0004931256 after 28 LBFGS steps Proposed step size: 0.0007559066 New energy: -10088.7415603818 LBFGS step = 0.000755907 Function value and RMS = -10088.7415603818 0.0003989475 after 29 LBFGS steps Proposed step size: 0.0006257608 New energy: -10088.7415608717 LBFGS step = 0.000625761 Function value and RMS = -10088.7415608717 0.0003476690 after 30 LBFGS steps Proposed step size: 0.0013069256 New energy: -10088.7415613001 LBFGS step = 0.001306926 Function value and RMS = -10088.7415613001 0.0005195961 after 31 LBFGS steps Proposed step size: 0.0011705359 New energy: -10088.7415617062 LBFGS step = 0.001170536 Function value and RMS = -10088.7415617062 0.0004260568 after 32 LBFGS steps Proposed step size: 0.0002715002 New energy: -10088.7415618543 LBFGS step = 0.000271500 Function value and RMS = -10088.7415618543 0.0003413978 after 33 LBFGS steps Proposed step size: 0.0017364883 New energy: -10088.7415626775 LBFGS step = 0.001736488 Function value and RMS = -10088.7415626775 0.0003972379 after 34 LBFGS steps Proposed step size: 0.0013372761 New energy: -10088.7415628470 LBFGS step = 0.001337276 Function value and RMS = -10088.7415628470 0.0007370002 after 35 LBFGS steps Proposed step size: 0.0000139971 New energy: -10088.7415631805 LBFGS step = 0.000013997 Function value and RMS = -10088.7415631805 0.0003758673 after 36 LBFGS steps Proposed step size: 0.0004975495 New energy: -10088.7415635772 LBFGS step = 0.000497549 Function value and RMS = -10088.7415635772 0.0002638404 after 37 LBFGS steps Proposed step size: 0.0009119535 New energy: -10088.7415638883 LBFGS step = 0.000911954 Function value and RMS = -10088.7415638883 0.0003558809 after 38 LBFGS steps Proposed step size: 0.0013328894 New energy: -10088.7415645057 LBFGS step = 0.001332889 Function value and RMS = -10088.7415645057 0.0003519153 after 39 LBFGS steps Proposed step size: 0.0030534913 New energy: -10088.7415628703 LBFGS step = 0.003053491 Function value and RMS = -10088.7415628703 0.0019910124 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003819523 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0019910 Beginning of optimization cycle 82. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87620 -7.79689 -7.95550 -10088.741566834040 -10088.741566782817 -10088.741562870331 Predicted gradient component = -0.0000256114 Function value and RMS = -7.7968863265 0.0030785673 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1995139622 ,factor on device: 0.1995139622 ,G norm: 0.1995139622 Proposed step size: 0.0199513962 D,D2,D3,E+,E-,E = -7.75233 -7.76483 -7.73983 -10088.741566778161 -10088.741566714831 -10088.741562870331 Predicted gradient component = -0.0000316650 New energy: -7.7648321797 Function increased from -7.7968863265 to -7.7648321797 - reducing step size to 0.0003980582 D,D2,D3,E+,E-,E = -7.87247 -7.79664 -7.94830 -10088.741566810757 -10088.741566802375 -10088.741562870331 Predicted gradient component = -0.0000041910 New energy: -7.7966372506 LBFGS step = 0.000398058 Function value and RMS = -7.7966372506 0.0234926496 after 1 LBFGS steps Eigenvalue % change = 0.003194658 Proposed step size: 0.000346678 D,D2,D3,E+,E-,E = -7.90227 -7.79689 -8.00765 -10088.741566822864 -10088.741566820070 -10088.741562870331 Predicted gradient component = -0.0000013970 New energy: -7.7968916592 LBFGS step = 0.000346678 Function value and RMS = -7.7968916592 0.0006084036 after 2 LBFGS steps Eigenvalue % change = 0.003262949 Proposed step size: 0.000008983 D,D2,D3,E+,E-,E = -7.85384 -7.79689 -7.91079 -10088.741566813551 -10088.741566780955 -10088.741562870331 Predicted gradient component = -0.0000162981 New energy: -7.7968919783 LBFGS step = 0.000008983 Function value and RMS = -7.7968919783 0.0004977524 after 3 LBFGS steps Eigenvalue % change = 0.000004093 Proposed step size: 0.000060838 D,D2,D3,E+,E-,E = -7.89575 -7.79689 -7.99461 -10088.741566826589 -10088.741566809826 -10088.741562870331 Predicted gradient component = -0.0000083819 New energy: -7.7968926772 LBFGS step = 0.000060838 Function value and RMS = -7.7968926772 0.0009402634 after 4 LBFGS steps Eigenvalue % change = 0.000008963 Proposed step size: 0.000026241 D,D2,D3,E+,E-,E = -7.89762 -7.79689 -7.99834 -10088.741566822864 -10088.741566815414 -10088.741562870331 Predicted gradient component = -0.0000037253 New energy: -7.7968929113 LBFGS step = 0.000026241 Function value and RMS = -7.7968929113 0.0008207566 after 5 LBFGS steps Eigenvalue % change = 0.000003003 Proposed step size: 0.000011539 D,D2,D3,E+,E-,E = -7.89203 -7.79689 -7.98716 -10088.741566815414 -10088.741566817276 -10088.741562870331 Predicted gradient component = 0.0000009313 New energy: -7.7968931318 LBFGS step = 0.000011539 Function value and RMS = -7.7968931318 0.0003375680 after 6 LBFGS steps Eigenvalue % change = 0.000002828 Proposed step size: 0.000007529 D,D2,D3,E+,E-,E = -7.88365 -7.79689 -7.97040 -10088.741566788405 -10088.741566835903 -10088.741562870331 Predicted gradient component = 0.0000237487 New energy: -7.7968932617 LBFGS step = 0.000007529 Function value and RMS = -7.7968932617 0.0002365405 after 7 LBFGS steps Eigenvalue % change = 0.000001667 Diagonal inverse Hessian elements = 0.0002484834 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.796893 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796893 0.000000 0.500000 0.000708 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415628675 0.0019910124 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006293116 New energy: -10088.7415651996 LBFGS step = 0.000629312 Function value and RMS = -10088.7415651996 0.0003259060 after 1 LBFGS steps Proposed step size: 0.0000698812 New energy: -10088.7415653905 LBFGS step = 0.000069881 Function value and RMS = -10088.7415653905 0.0002322583 after 2 LBFGS steps Proposed step size: 0.0008332355 New energy: -10088.7415658990 LBFGS step = 0.000833236 Function value and RMS = -10088.7415658990 0.0002705365 after 3 LBFGS steps Proposed step size: 0.0010710403 New energy: -10088.7415662520 LBFGS step = 0.001071040 Function value and RMS = -10088.7415662520 0.0004136053 after 4 LBFGS steps Proposed step size: 0.0018077513 New energy: -10088.7415667623 LBFGS step = 0.001807751 Function value and RMS = -10088.7415667623 0.0003135147 after 5 LBFGS steps Proposed step size: 0.0006446435 New energy: -10088.7415670361 LBFGS step = 0.000644643 Function value and RMS = -10088.7415670361 0.0002733082 after 6 LBFGS steps Proposed step size: 0.0010355732 New energy: -10088.7415675353 LBFGS step = 0.001035573 Function value and RMS = -10088.7415675353 0.0003839713 after 7 LBFGS steps Proposed step size: 0.0007852160 New energy: -10088.7415677318 LBFGS step = 0.000785216 Function value and RMS = -10088.7415677318 0.0004388912 after 8 LBFGS steps Proposed step size: 0.0003631851 New energy: -10088.7415680839 LBFGS step = 0.000363185 Function value and RMS = -10088.7415680839 0.0003134152 after 9 LBFGS steps Proposed step size: 0.0013018939 New energy: -10088.7415686352 LBFGS step = 0.001301894 Function value and RMS = -10088.7415686352 0.0003516853 after 10 LBFGS steps Proposed step size: 0.0008968194 New energy: -10088.7415688373 LBFGS step = 0.000896819 Function value and RMS = -10088.7415688373 0.0004422905 after 11 LBFGS steps Proposed step size: 0.0006196132 New energy: -10088.7415692005 LBFGS step = 0.000619613 Function value and RMS = -10088.7415692005 0.0003729270 after 12 LBFGS steps Proposed step size: 0.0021751580 New energy: -10088.7415698534 LBFGS step = 0.002175158 Function value and RMS = -10088.7415698534 0.0006245589 after 13 LBFGS steps Proposed step size: 0.0007058327 New energy: -10088.7415701943 LBFGS step = 0.000705833 Function value and RMS = -10088.7415701943 0.0004278174 after 14 LBFGS steps Proposed step size: 0.0000186048 New energy: -10088.7415704532 LBFGS step = 0.000018605 Function value and RMS = -10088.7415704532 0.0003327811 after 15 LBFGS steps Proposed step size: 0.0010800683 New energy: -10088.7415711377 LBFGS step = 0.001080068 Function value and RMS = -10088.7415711377 0.0003997350 after 16 LBFGS steps Proposed step size: 0.0015324605 New energy: -10088.7415714394 LBFGS step = 0.001532460 Function value and RMS = -10088.7415714394 0.0006861060 after 17 LBFGS steps Proposed step size: 0.0002580406 New energy: -10088.7415717551 LBFGS step = 0.000258041 Function value and RMS = -10088.7415717551 0.0003649604 after 18 LBFGS steps Proposed step size: 0.0009680159 New energy: -10088.7415722674 LBFGS step = 0.000968016 Function value and RMS = -10088.7415722674 0.0002768235 after 19 LBFGS steps Proposed step size: 0.0011900174 New energy: -10088.7415726474 LBFGS step = 0.001190017 Function value and RMS = -10088.7415726474 0.0003801466 after 20 LBFGS steps Proposed step size: 0.0015097663 New energy: -10088.7415733859 LBFGS step = 0.001509766 Function value and RMS = -10088.7415733859 0.0004013245 after 21 LBFGS steps Proposed step size: 0.0039006869 New energy: -10088.7415712532 LBFGS step = 0.003900687 Function value and RMS = -10088.7415712532 0.0022591525 after 22 LBFGS steps Proposed step size: 0.0014329829 New energy: -10088.7415741626 LBFGS step = 0.001432983 Function value and RMS = -10088.7415741626 0.0003364673 after 23 LBFGS steps Proposed step size: 0.0000341684 New energy: -10088.7415744942 LBFGS step = 0.000034168 Function value and RMS = -10088.7415744942 0.0002400973 after 24 LBFGS steps Proposed step size: 0.0007524204 New energy: -10088.7415749421 LBFGS step = 0.000752420 Function value and RMS = -10088.7415749421 0.0002814214 after 25 LBFGS steps Proposed step size: 0.0013468590 New energy: -10088.7415752215 LBFGS step = 0.001346859 Function value and RMS = -10088.7415752215 0.0004823908 after 26 LBFGS steps Proposed step size: 0.0014796609 New energy: -10088.7415758288 LBFGS step = 0.001479661 Function value and RMS = -10088.7415758288 0.0003267089 after 27 LBFGS steps Proposed step size: 0.0013266535 New energy: -10088.7415762953 LBFGS step = 0.001326653 Function value and RMS = -10088.7415762953 0.0003987035 after 28 LBFGS steps Proposed step size: 0.0015795784 New energy: -10088.7415766520 LBFGS step = 0.001579578 Function value and RMS = -10088.7415766520 0.0003857180 after 29 LBFGS steps Proposed step size: 0.0001406316 New energy: -10088.7415770376 LBFGS step = 0.000140632 Function value and RMS = -10088.7415770376 0.0003050375 after 30 LBFGS steps Proposed step size: 0.0002696010 New energy: -10088.7415775741 LBFGS step = 0.000269601 Function value and RMS = -10088.7415775741 0.0003439080 after 31 LBFGS steps Proposed step size: 0.0008098798 New energy: -10088.7415778451 LBFGS step = 0.000809880 Function value and RMS = -10088.7415778451 0.0005194242 after 32 LBFGS steps Proposed step size: 0.0006137880 New energy: -10088.7415782586 LBFGS step = 0.000613788 Function value and RMS = -10088.7415782586 0.0003699051 after 33 LBFGS steps Proposed step size: 0.0018285490 New energy: -10088.7415788695 LBFGS step = 0.001828549 Function value and RMS = -10088.7415788695 0.0003215298 after 34 LBFGS steps Proposed step size: 0.0009771382 New energy: -10088.7415792793 LBFGS step = 0.000977138 Function value and RMS = -10088.7415792793 0.0004214958 after 35 LBFGS steps Proposed step size: 0.0010864754 New energy: -10088.7415796425 LBFGS step = 0.001086475 Function value and RMS = -10088.7415796425 0.0003708095 after 36 LBFGS steps Proposed step size: 0.0014596075 New energy: -10088.7415799806 LBFGS step = 0.001459607 Function value and RMS = -10088.7415799806 0.0008876752 after 37 LBFGS steps Proposed step size: 0.0001029729 New energy: -10088.7415806446 LBFGS step = 0.000102973 Function value and RMS = -10088.7415806446 0.0003216843 after 38 LBFGS steps Proposed step size: 0.0000302630 New energy: -10088.7415809073 LBFGS step = 0.000030263 Function value and RMS = -10088.7415809073 0.0002832071 after 39 LBFGS steps Proposed step size: 0.0005668585 New energy: -10088.7415813245 LBFGS step = 0.000566859 Function value and RMS = -10088.7415813245 0.0003501276 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0016412732 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003501 Beginning of optimization cycle 83. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76816 -7.79745 -7.73887 -10088.741585205309 -10088.741585211828 -10088.741581324488 Predicted gradient component = 0.0000032596 Function value and RMS = -7.7974528464 0.0049774296 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.3225743061 ,factor on device: 0.3225743061 ,G norm: 0.3225743061 Proposed step size: 0.0322574306 D,D2,D3,E+,E-,E = -7.55023 -7.56547 -7.53500 -10088.741585080512 -10088.741585118696 -10088.741581324488 Predicted gradient component = 0.0000190921 New energy: -7.5654680660 Function increased from -7.7974528464 to -7.5654680660 - reducing step size to 0.0010405418 D,D2,D3,E+,E-,E = -7.77654 -7.79543 -7.75765 -10088.741585180163 -10088.741585245356 -10088.741581324488 Predicted gradient component = 0.0000325963 New energy: -7.7954348321 Function increased from -7.7974528464 to -7.7954348321 - reducing step size to 0.0001040542 D,D2,D3,E+,E-,E = -7.74674 -7.79746 -7.69602 -10088.741585177369 -10088.741585218348 -10088.741581324488 Predicted gradient component = 0.0000204891 New energy: -7.7974629074 LBFGS step = 0.000104054 Function value and RMS = -7.7974629074 0.0024655494 after 1 LBFGS steps Eigenvalue % change = 0.000129029 Proposed step size: 0.000030582 D,D2,D3,E+,E-,E = -7.78306 -7.79747 -7.76866 -10088.741585188545 -10088.741585243493 -10088.741581324488 Predicted gradient component = 0.0000274740 New energy: -7.7974656253 LBFGS step = 0.000030582 Function value and RMS = -7.7974656253 0.0006974858 after 2 LBFGS steps Eigenvalue % change = 0.000034856 Proposed step size: 0.000012394 D,D2,D3,E+,E-,E = -7.75047 -7.79747 -7.70347 -10088.741585189477 -10088.741585209966 -10088.741581324488 Predicted gradient component = 0.0000102445 New energy: -7.7974660763 LBFGS step = 0.000012394 Function value and RMS = -7.7974660763 0.0005595856 after 3 LBFGS steps Eigenvalue % change = 0.000005784 Proposed step size: 0.000042617 D,D2,D3,E+,E-,E = -7.80914 -7.79747 -7.82081 -10088.741585225798 -10088.741585232317 -10088.741581324488 Predicted gradient component = 0.0000032596 New energy: -7.7974670207 LBFGS step = 0.000042617 Function value and RMS = -7.7974670207 0.0005556432 after 4 LBFGS steps Eigenvalue % change = 0.000012111 Proposed step size: 0.000044483 D,D2,D3,E+,E-,E = -7.76909 -7.79747 -7.74072 -10088.741585185751 -10088.741585232317 -10088.741581324488 Predicted gradient component = 0.0000232831 New energy: -7.7974671617 LBFGS step = 0.000044483 Function value and RMS = -7.7974671617 0.0012888285 after 5 LBFGS steps Eigenvalue % change = 0.000001808 Proposed step size: 0.000011440 D,D2,D3,E+,E-,E = -7.75419 -7.79747 -7.71092 -10088.741585181095 -10088.741585222073 -10088.741581324488 Predicted gradient component = 0.0000204891 New energy: -7.7974676545 LBFGS step = 0.000011440 Function value and RMS = -7.7974676545 0.0004939686 after 6 LBFGS steps Eigenvalue % change = 0.000006320 Proposed step size: 0.000016071 D,D2,D3,E+,E-,E = -7.74954 -7.79747 -7.70160 -10088.741585198790 -10088.741585199721 -10088.741581324488 Predicted gradient component = 0.0000004657 New energy: -7.7974679421 LBFGS step = 0.000016071 Function value and RMS = -7.7974679421 0.0003457548 after 7 LBFGS steps Eigenvalue % change = 0.000003688 Proposed step size: 0.000029725 D,D2,D3,E+,E-,E = -7.73836 -7.79747 -7.67925 -10088.741585191339 -10088.741585195996 -10088.741581324488 Predicted gradient component = 0.0000023283 New energy: -7.7974682233 LBFGS step = 0.000029725 Function value and RMS = -7.7974682233 0.0004640086 after 8 LBFGS steps Eigenvalue % change = 0.000003607 Proposed step size: 0.000045291 D,D2,D3,E+,E-,E = -7.80355 -7.79747 -7.80964 -10088.741585208103 -10088.741585244425 -10088.741581324488 Predicted gradient component = 0.0000181608 New energy: -7.7974685934 LBFGS step = 0.000045291 Function value and RMS = -7.7974685934 0.0004589887 after 9 LBFGS steps Eigenvalue % change = 0.000004746 Proposed step size: 0.000075215 D,D2,D3,E+,E-,E = -7.78586 -7.79747 -7.77424 -10088.741585196927 -10088.741585237905 -10088.741581324488 Predicted gradient component = 0.0000204891 New energy: -7.7974687575 LBFGS step = 0.000075215 Function value and RMS = -7.7974687575 0.0008390088 after 10 LBFGS steps Eigenvalue % change = 0.000002104 Proposed step size: 0.000020765 D,D2,D3,E+,E-,E = -7.81938 -7.79747 -7.84130 -10088.741585219279 -10088.741585249081 -10088.741581324488 Predicted gradient component = 0.0000149012 New energy: -7.7974689759 LBFGS step = 0.000020765 Function value and RMS = -7.7974689759 0.0004388569 after 11 LBFGS steps Eigenvalue % change = 0.000002801 Proposed step size: 0.000018609 D,D2,D3,E+,E-,E = -7.76350 -7.79747 -7.72954 -10088.741585206240 -10088.741585206240 -10088.741581324488 Predicted gradient component = 0.0000000000 New energy: -7.7974690914 LBFGS step = 0.000018609 Function value and RMS = -7.7974690914 0.0001696934 after 12 LBFGS steps Eigenvalue % change = 0.000001482 Diagonal inverse Hessian elements = 0.0002464439 Reason for termination: Convergence achieved Smallest eigenvalue converged in 12 steps value is -7.797469 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.797469 0.000000 0.500000 0.000179 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415812975 0.0003501276 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0012820973 New energy: -10088.7415818209 LBFGS step = 0.001282097 Function value and RMS = -10088.7415818209 0.0005378237 after 1 LBFGS steps Proposed step size: 0.0019791285 New energy: -10088.7415825240 LBFGS step = 0.001979128 Function value and RMS = -10088.7415825240 0.0004308866 after 2 LBFGS steps Proposed step size: 0.0005772469 New energy: -10088.7415828854 LBFGS step = 0.000577247 Function value and RMS = -10088.7415828854 0.0003012868 after 3 LBFGS steps Proposed step size: 0.0008802595 New energy: -10088.7415833818 LBFGS step = 0.000880259 Function value and RMS = -10088.7415833818 0.0003924001 after 4 LBFGS steps Proposed step size: 0.0008980130 New energy: -10088.7415837850 LBFGS step = 0.000898013 Function value and RMS = -10088.7415837850 0.0004693207 after 5 LBFGS steps Proposed step size: 0.0010088759 New energy: -10088.7415843531 LBFGS step = 0.001008876 Function value and RMS = -10088.7415843531 0.0003571823 after 6 LBFGS steps Proposed step size: 0.0019265353 New energy: -10088.7415847434 LBFGS step = 0.001926535 Function value and RMS = -10088.7415847434 0.0006804076 after 7 LBFGS steps Proposed step size: 0.0004462552 New energy: -10088.7415852081 LBFGS step = 0.000446255 Function value and RMS = -10088.7415852081 0.0003414556 after 8 LBFGS steps Proposed step size: 0.0003085564 New energy: -10088.7415856253 LBFGS step = 0.000308556 Function value and RMS = -10088.7415856253 0.0003068338 after 9 LBFGS steps Proposed step size: 0.0012496821 New energy: -10088.7415861301 LBFGS step = 0.001249682 Function value and RMS = -10088.7415861301 0.0003771339 after 10 LBFGS steps Proposed step size: 0.0016352213 New energy: -10088.7415862754 LBFGS step = 0.001635221 Function value and RMS = -10088.7415862754 0.0007978462 after 11 LBFGS steps Proposed step size: 0.0004573594 New energy: -10088.7415868519 LBFGS step = 0.000457359 Function value and RMS = -10088.7415868519 0.0003515348 after 12 LBFGS steps Proposed step size: 0.0006088195 New energy: -10088.7415871257 LBFGS step = 0.000608820 Function value and RMS = -10088.7415871257 0.0002546213 after 13 LBFGS steps Proposed step size: 0.0007809171 New energy: -10088.7415874843 LBFGS step = 0.000780917 Function value and RMS = -10088.7415874843 0.0003162153 after 14 LBFGS steps Proposed step size: 0.0011278945 New energy: -10088.7415879676 LBFGS step = 0.001127894 Function value and RMS = -10088.7415879676 0.0004170061 after 15 LBFGS steps Proposed step size: 0.0023413979 New energy: -10088.7415883085 LBFGS step = 0.002341398 Function value and RMS = -10088.7415883085 0.0007024804 after 16 LBFGS steps Proposed step size: 0.0002674668 New energy: -10088.7415887639 LBFGS step = 0.000267467 Function value and RMS = -10088.7415887639 0.0002655657 after 17 LBFGS steps Proposed step size: 0.0000441994 New energy: -10088.7415890303 LBFGS step = 0.000044199 Function value and RMS = -10088.7415890303 0.0002843461 after 18 LBFGS steps Proposed step size: 0.0005081537 New energy: -10088.7415894279 LBFGS step = 0.000508154 Function value and RMS = -10088.7415894279 0.0003459151 after 19 LBFGS steps Proposed step size: 0.0015135050 New energy: -10088.7415897055 LBFGS step = 0.001513505 Function value and RMS = -10088.7415897055 0.0008842636 after 20 LBFGS steps Proposed step size: 0.0009770567 New energy: -10088.7415903173 LBFGS step = 0.000977057 Function value and RMS = -10088.7415903173 0.0003417476 after 21 LBFGS steps Proposed step size: 0.0007876914 New energy: -10088.7415905762 LBFGS step = 0.000787691 Function value and RMS = -10088.7415905762 0.0002579120 after 22 LBFGS steps Proposed step size: 0.0010166119 New energy: -10088.7415910428 LBFGS step = 0.001016612 Function value and RMS = -10088.7415910428 0.0003182619 after 23 LBFGS steps Proposed step size: 0.0012603711 New energy: -10088.7415914666 LBFGS step = 0.001260371 Function value and RMS = -10088.7415914666 0.0003896506 after 24 LBFGS steps Proposed step size: 0.0028716094 New energy: -10088.7415914070 LBFGS step = 0.002871609 Function value and RMS = -10088.7415914070 0.0011733225 after 25 LBFGS steps Proposed step size: 0.0006080360 New energy: -10088.7415924501 LBFGS step = 0.000608036 Function value and RMS = -10088.7415924501 0.0002923870 after 26 LBFGS steps Proposed step size: 0.0002053065 New energy: -10088.7415926419 LBFGS step = 0.000205307 Function value and RMS = -10088.7415926419 0.0002505966 after 27 LBFGS steps Proposed step size: 0.0003519348 New energy: -10088.7415930266 LBFGS step = 0.000351935 Function value and RMS = -10088.7415930266 0.0003253735 after 28 LBFGS steps Proposed step size: 0.0012699261 New energy: -10088.7415934857 LBFGS step = 0.001269926 Function value and RMS = -10088.7415934857 0.0006380530 after 29 LBFGS steps Proposed step size: 0.0012774771 New energy: -10088.7415940007 LBFGS step = 0.001277477 Function value and RMS = -10088.7415940007 0.0003469397 after 30 LBFGS steps Proposed step size: 0.0012623807 New energy: -10088.7415942699 LBFGS step = 0.001262381 Function value and RMS = -10088.7415942699 0.0002720747 after 31 LBFGS steps Proposed step size: 0.0014461933 New energy: -10088.7415947840 LBFGS step = 0.001446193 Function value and RMS = -10088.7415947840 0.0004137660 after 32 LBFGS steps Proposed step size: 0.0011793740 New energy: -10088.7415951053 LBFGS step = 0.001179374 Function value and RMS = -10088.7415951053 0.0004365218 after 33 LBFGS steps Proposed step size: 0.0003958999 New energy: -10088.7415954536 LBFGS step = 0.000395900 Function value and RMS = -10088.7415954536 0.0003346137 after 34 LBFGS steps Proposed step size: 0.0008778214 New energy: -10088.7415961614 LBFGS step = 0.000877821 Function value and RMS = -10088.7415961614 0.0004786117 after 35 LBFGS steps Proposed step size: 0.0007761470 New energy: -10088.7415964026 LBFGS step = 0.000776147 Function value and RMS = -10088.7415964026 0.0005554643 after 36 LBFGS steps Proposed step size: 0.0001742878 New energy: -10088.7415967463 LBFGS step = 0.000174288 Function value and RMS = -10088.7415967463 0.0003329613 after 37 LBFGS steps Proposed step size: 0.0010813148 New energy: -10088.7415971635 LBFGS step = 0.001081315 Function value and RMS = -10088.7415971635 0.0002753995 after 38 LBFGS steps Proposed step size: 0.0010011882 New energy: -10088.7415974867 LBFGS step = 0.001001188 Function value and RMS = -10088.7415974867 0.0003177914 after 39 LBFGS steps Proposed step size: 0.0021554990 New energy: -10088.7415979039 LBFGS step = 0.002155499 Function value and RMS = -10088.7415979039 0.0007740677 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005602760 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0007741 Beginning of optimization cycle 84. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77002 -7.79621 -7.74383 -10088.741601785645 -10088.741601792164 -10088.741597903892 Predicted gradient component = 0.0000032596 Function value and RMS = -7.7962149807 0.0041732173 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2704553912 ,factor on device: 0.2704553912 ,G norm: 0.2704553912 Proposed step size: 0.0270455391 D,D2,D3,E+,E-,E = -7.70576 -7.67999 -7.73154 -10088.741601756774 -10088.741601756774 -10088.741597903892 Predicted gradient component = 0.0000000000 New energy: -7.6799902652 Function increased from -7.7962149807 to -7.6799902652 - reducing step size to 0.0007314612 D,D2,D3,E+,E-,E = -7.78306 -7.79523 -7.77089 -10088.741601786576 -10088.741601804271 -10088.741597903892 Predicted gradient component = 0.0000088476 New energy: -7.7952307351 Function increased from -7.7962149807 to -7.7952307351 - reducing step size to 0.0000731461 D,D2,D3,E+,E-,E = -7.80635 -7.79622 -7.81647 -10088.741601789370 -10088.741601824760 -10088.741597903892 Predicted gradient component = 0.0000176951 New energy: -7.7962229773 LBFGS step = 0.000073146 Function value and RMS = -7.7962229773 0.0012100008 after 1 LBFGS steps Eigenvalue % change = 0.000102571 Proposed step size: 0.000014624 D,D2,D3,E+,E-,E = -7.81566 -7.79622 -7.83509 -10088.741601796821 -10088.741601826623 -10088.741597903892 Predicted gradient component = 0.0000149012 New energy: -7.7962236899 LBFGS step = 0.000014624 Function value and RMS = -7.7962236899 0.0004797360 after 2 LBFGS steps Eigenvalue % change = 0.000009140 Proposed step size: 0.000011181 D,D2,D3,E+,E-,E = -7.78493 -7.79622 -7.77363 -10088.741601782851 -10088.741601809859 -10088.741597903892 Predicted gradient component = 0.0000135042 New energy: -7.7962239536 LBFGS step = 0.000011181 Function value and RMS = -7.7962239536 0.0003654380 after 3 LBFGS steps Eigenvalue % change = 0.000003382 Proposed step size: 0.000020242 D,D2,D3,E+,E-,E = -7.78586 -7.79622 -7.77549 -10088.741601789370 -10088.741601804271 -10088.741597903892 Predicted gradient component = 0.0000074506 New energy: -7.7962242239 LBFGS step = 0.000020242 Function value and RMS = -7.7962242239 0.0003160298 after 4 LBFGS steps Eigenvalue % change = 0.000003468 Proposed step size: 0.000022655 D,D2,D3,E+,E-,E = -7.81566 -7.79622 -7.83509 -10088.741601793095 -10088.741601830348 -10088.741597903892 Predicted gradient component = 0.0000186265 New energy: -7.7962242103 LBFGS step = 0.000022655 Function value and RMS = -7.7962242103 0.0007880599 after 5 LBFGS steps Eigenvalue % change = 0.000000175 Proposed step size: 0.000007019 D,D2,D3,E+,E-,E = -7.82311 -7.79622 -7.84999 -10088.741601811722 -10088.741601819173 -10088.741597903892 Predicted gradient component = 0.0000037253 New energy: -7.7962243952 LBFGS step = 0.000007019 Function value and RMS = -7.7962243952 0.0001997167 after 6 LBFGS steps Eigenvalue % change = 0.000002372 Diagonal inverse Hessian elements = 0.0001503562 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.796224 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.796224 0.000000 0.500000 0.000202 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7415979151 0.0007740677 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0012831125 New energy: -10088.7415984804 LBFGS step = 0.001283113 Function value and RMS = -10088.7415984804 0.0002993726 after 1 LBFGS steps Proposed step size: 0.0000376865 New energy: -10088.7415987095 LBFGS step = 0.000037686 Function value and RMS = -10088.7415987095 0.0002461324 after 2 LBFGS steps Proposed step size: 0.0002555104 New energy: -10088.7415991472 LBFGS step = 0.000255510 Function value and RMS = -10088.7415991472 0.0003332047 after 3 LBFGS steps Proposed step size: 0.0011191203 New energy: -10088.7415994555 LBFGS step = 0.001119120 Function value and RMS = -10088.7415994555 0.0007862530 after 4 LBFGS steps Proposed step size: 0.0001926654 New energy: -10088.7415997805 LBFGS step = 0.000192665 Function value and RMS = -10088.7415997805 0.0003554772 after 5 LBFGS steps Proposed step size: 0.0007332767 New energy: -10088.7416001456 LBFGS step = 0.000733277 Function value and RMS = -10088.7416001456 0.0002622694 after 6 LBFGS steps Proposed step size: 0.0009952112 New energy: -10088.7416004660 LBFGS step = 0.000995211 Function value and RMS = -10088.7416004660 0.0003262924 after 7 LBFGS steps Proposed step size: 0.0013505654 New energy: -10088.7416010397 LBFGS step = 0.001350565 Function value and RMS = -10088.7416010397 0.0003610325 after 8 LBFGS steps Proposed step size: 0.0030686348 New energy: -10088.7415998159 LBFGS step = 0.003068635 Function value and RMS = -10088.7415998159 0.0018389972 after 9 LBFGS steps Proposed step size: 0.0008302859 New energy: -10088.7416018946 LBFGS step = 0.000830286 Function value and RMS = -10088.7416018946 0.0003123045 after 10 LBFGS steps Proposed step size: 0.0001220544 New energy: -10088.7416021219 LBFGS step = 0.000122054 Function value and RMS = -10088.7416021219 0.0002322290 after 11 LBFGS steps Proposed step size: 0.0003522738 New energy: -10088.7416025009 LBFGS step = 0.000352274 Function value and RMS = -10088.7416025009 0.0002872224 after 12 LBFGS steps Proposed step size: 0.0009803940 New energy: -10088.7416029219 LBFGS step = 0.000980394 Function value and RMS = -10088.7416029219 0.0004135796 after 13 LBFGS steps Proposed step size: 0.0020611113 New energy: -10088.7416033391 LBFGS step = 0.002061111 Function value and RMS = -10088.7416033391 0.0005686976 after 14 LBFGS steps Proposed step size: 0.0003392669 New energy: -10088.7416037712 LBFGS step = 0.000339267 Function value and RMS = -10088.7416037712 0.0002540273 after 15 LBFGS steps Proposed step size: 0.0004371788 New energy: -10088.7416039761 LBFGS step = 0.000437179 Function value and RMS = -10088.7416039761 0.0002894770 after 16 LBFGS steps Proposed step size: 0.0006113628 New energy: -10088.7416043142 LBFGS step = 0.000611363 Function value and RMS = -10088.7416043142 0.0003458787 after 17 LBFGS steps Proposed step size: 0.0018449832 New energy: -10088.7416043952 LBFGS step = 0.001844983 Function value and RMS = -10088.7416043952 0.0009678150 after 18 LBFGS steps Proposed step size: 0.0002388211 New energy: -10088.7416050918 LBFGS step = 0.000238821 Function value and RMS = -10088.7416050918 0.0003123332 after 19 LBFGS steps Proposed step size: 0.0001788827 New energy: -10088.7416053619 LBFGS step = 0.000178883 Function value and RMS = -10088.7416053619 0.0002290143 after 20 LBFGS steps Proposed step size: 0.0006335767 New energy: -10088.7416055761 LBFGS step = 0.000633577 Function value and RMS = -10088.7416055761 0.0002965826 after 21 LBFGS steps Proposed step size: 0.0010220744 New energy: -10088.7416059542 LBFGS step = 0.001022074 Function value and RMS = -10088.7416059542 0.0003491250 after 22 LBFGS steps Proposed step size: 0.0026683604 New energy: -10088.7416057773 LBFGS step = 0.002668360 Function value and RMS = -10088.7416057773 0.0011496882 after 23 LBFGS steps Proposed step size: 0.0003342835 New energy: -10088.7416067002 LBFGS step = 0.000334284 Function value and RMS = -10088.7416067002 0.0002790392 after 24 LBFGS steps Proposed step size: 0.0000364714 New energy: -10088.7416069033 LBFGS step = 0.000036471 Function value and RMS = -10088.7416069033 0.0002196564 after 25 LBFGS steps Proposed step size: 0.0005228074 New energy: -10088.7416072087 LBFGS step = 0.000522807 Function value and RMS = -10088.7416072087 0.0002962689 after 26 LBFGS steps Proposed step size: 0.0008853574 New energy: -10088.7416076064 LBFGS step = 0.000885357 Function value and RMS = -10088.7416076064 0.0003621099 after 27 LBFGS steps Proposed step size: 0.0022723812 New energy: -10088.7416077433 LBFGS step = 0.002272381 Function value and RMS = -10088.7416077433 0.0008228669 after 28 LBFGS steps Proposed step size: 0.0001680451 New energy: -10088.7416083217 LBFGS step = 0.000168045 Function value and RMS = -10088.7416083217 0.0002418118 after 29 LBFGS steps Proposed step size: 0.0000716390 New energy: -10088.7416085089 LBFGS step = 0.000071639 Function value and RMS = -10088.7416085089 0.0002288669 after 30 LBFGS steps Proposed step size: 0.0005028031 New energy: -10088.7416087287 LBFGS step = 0.000502803 Function value and RMS = -10088.7416087287 0.0003067330 after 31 LBFGS steps Proposed step size: 0.0009690560 New energy: -10088.7416090453 LBFGS step = 0.000969056 Function value and RMS = -10088.7416090453 0.0006102155 after 32 LBFGS steps Proposed step size: 0.0007016550 New energy: -10088.7416094374 LBFGS step = 0.000701655 Function value and RMS = -10088.7416094374 0.0002928349 after 33 LBFGS steps Proposed step size: 0.0005451800 New energy: -10088.7416096414 LBFGS step = 0.000545180 Function value and RMS = -10088.7416096414 0.0002289067 after 34 LBFGS steps Proposed step size: 0.0005601193 New energy: -10088.7416099105 LBFGS step = 0.000560119 Function value and RMS = -10088.7416099105 0.0002896234 after 35 LBFGS steps Proposed step size: 0.0008971673 New energy: -10088.7416101499 LBFGS step = 0.000897167 Function value and RMS = -10088.7416101499 0.0004802955 after 36 LBFGS steps Proposed step size: 0.0008734720 New energy: -10088.7416106146 LBFGS step = 0.000873472 Function value and RMS = -10088.7416106146 0.0003158687 after 37 LBFGS steps Proposed step size: 0.0002925001 New energy: -10088.7416108428 LBFGS step = 0.000292500 Function value and RMS = -10088.7416108428 0.0002359549 after 38 LBFGS steps Proposed step size: 0.0005783016 New energy: -10088.7416111957 LBFGS step = 0.000578302 Function value and RMS = -10088.7416111957 0.0003813911 after 39 LBFGS steps Proposed step size: 0.0006013728 New energy: -10088.7416115077 LBFGS step = 0.000601373 Function value and RMS = -10088.7416115077 0.0004559603 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004982152 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004560 Beginning of optimization cycle 85. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78306 -7.79699 -7.76913 -10088.741615397856 -10088.741615400650 -10088.741611507721 Predicted gradient component = 0.0000013970 Function value and RMS = -7.7969948667 0.0007999348 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0518416996 ,factor on device: 0.0518416996 ,G norm: 0.0518416996 Proposed step size: 0.0051841700 D,D2,D3,E+,E-,E = -7.78213 -7.79691 -7.76736 -10088.741615380161 -10088.741615417413 -10088.741611507721 Predicted gradient component = 0.0000186265 New energy: -7.7969071679 LBFGS step = 0.000268756 Function value and RMS = -7.7969071679 0.0130565983 after 1 LBFGS steps Eigenvalue % change = 0.001124790 Proposed step size: 0.000245352 D,D2,D3,E+,E-,E = -7.75512 -7.79700 -7.71325 -10088.741615378298 -10088.741615392268 -10088.741611507721 Predicted gradient component = 0.0000069849 New energy: -7.7969955466 LBFGS step = 0.000245352 Function value and RMS = -7.7969955466 0.0003364046 after 2 LBFGS steps Eigenvalue % change = 0.001133496 Proposed step size: 0.000006145 D,D2,D3,E+,E-,E = -7.77282 -7.79700 -7.74864 -10088.741615385748 -10088.741615402512 -10088.741611507721 Predicted gradient component = 0.0000083819 New energy: -7.7969956497 LBFGS step = 0.000006145 Function value and RMS = -7.7969956497 0.0002736578 after 3 LBFGS steps Eigenvalue % change = 0.000001323 Diagonal inverse Hessian elements = 0.0003636867 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796996 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.796996 0.000000 0.500000 0.000083 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416114807 0.0004559603 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003983412 New energy: -10088.7416118719 LBFGS step = 0.000398341 Function value and RMS = -10088.7416118719 0.0003121335 after 1 LBFGS steps Proposed step size: 0.0012328813 New energy: -10088.7416122304 LBFGS step = 0.001232881 Function value and RMS = -10088.7416122304 0.0002884667 after 2 LBFGS steps Proposed step size: 0.0005548081 New energy: -10088.7416125322 LBFGS step = 0.000554808 Function value and RMS = -10088.7416125322 0.0003927926 after 3 LBFGS steps Proposed step size: 0.0005115734 New energy: -10088.7416127389 LBFGS step = 0.000511573 Function value and RMS = -10088.7416127389 0.0003500809 after 4 LBFGS steps Proposed step size: 0.0015023988 New energy: -10088.7416130519 LBFGS step = 0.001502399 Function value and RMS = -10088.7416130519 0.0008389328 after 5 LBFGS steps Proposed step size: 0.0002188372 New energy: -10088.7416135874 LBFGS step = 0.000218837 Function value and RMS = -10088.7416135874 0.0002822056 after 6 LBFGS steps Proposed step size: 0.0000910543 New energy: -10088.7416137774 LBFGS step = 0.000091054 Function value and RMS = -10088.7416137774 0.0002382030 after 7 LBFGS steps Proposed step size: 0.0005048871 New energy: -10088.7416142654 LBFGS step = 0.000504887 Function value and RMS = -10088.7416142654 0.0003629596 after 8 LBFGS steps Proposed step size: 0.0012828934 New energy: -10088.7416141750 LBFGS step = 0.001282893 Function value and RMS = -10088.7416141750 0.0007792947 after 9 LBFGS steps Proposed step size: 0.0001174602 New energy: -10088.7416146193 LBFGS step = 0.000117460 Function value and RMS = -10088.7416146193 0.0002647611 after 10 LBFGS steps Proposed step size: 0.0002625654 New energy: -10088.7416147878 LBFGS step = 0.000262565 Function value and RMS = -10088.7416147878 0.0001964990 after 11 LBFGS steps Proposed step size: 0.0007030107 New energy: -10088.7416150151 LBFGS step = 0.000703011 Function value and RMS = -10088.7416150151 0.0002782035 after 12 LBFGS steps Proposed step size: 0.0006648542 New energy: -10088.7416154230 LBFGS step = 0.000664854 Function value and RMS = -10088.7416154230 0.0003201204 after 13 LBFGS steps Proposed step size: 0.0018379397 New energy: -10088.7416150756 LBFGS step = 0.001837940 Function value and RMS = -10088.7416150756 0.0011782269 after 14 LBFGS steps Proposed step size: 0.0006063236 New energy: -10088.7416159753 LBFGS step = 0.000606324 Function value and RMS = -10088.7416159753 0.0002426160 after 15 LBFGS steps Proposed step size: 0.0000830526 New energy: -10088.7416160842 LBFGS step = 0.000083053 Function value and RMS = -10088.7416160842 0.0001875077 after 16 LBFGS steps Proposed step size: 0.0002737501 New energy: -10088.7416163934 LBFGS step = 0.000273750 Function value and RMS = -10088.7416163934 0.0002564886 after 17 LBFGS steps Proposed step size: 0.0006416027 New energy: -10088.7416166803 LBFGS step = 0.000641603 Function value and RMS = -10088.7416166803 0.0003223069 after 18 LBFGS steps Proposed step size: 0.0018564612 New energy: -10088.7416167669 LBFGS step = 0.001856461 Function value and RMS = -10088.7416167669 0.0007150017 after 19 LBFGS steps Proposed step size: 0.0000443496 New energy: -10088.7416172558 LBFGS step = 0.000044350 Function value and RMS = -10088.7416172558 0.0002126599 after 20 LBFGS steps Proposed step size: 0.0000761169 New energy: -10088.7416173462 LBFGS step = 0.000076117 Function value and RMS = -10088.7416173462 0.0002082102 after 21 LBFGS steps Proposed step size: 0.0003683035 New energy: -10088.7416177019 LBFGS step = 0.000368304 Function value and RMS = -10088.7416177019 0.0002618552 after 22 LBFGS steps Proposed step size: 0.0006847020 New energy: -10088.7416178230 LBFGS step = 0.000684702 Function value and RMS = -10088.7416178230 0.0006312772 after 23 LBFGS steps Proposed step size: 0.0004778415 New energy: -10088.7416182226 LBFGS step = 0.000477842 Function value and RMS = -10088.7416182226 0.0002597971 after 24 LBFGS steps Proposed step size: 0.0003124899 New energy: -10088.7416183064 LBFGS step = 0.000312490 Function value and RMS = -10088.7416183064 0.0001926020 after 25 LBFGS steps Proposed step size: 0.0003972065 New energy: -10088.7416185150 LBFGS step = 0.000397206 Function value and RMS = -10088.7416185150 0.0002342703 after 26 LBFGS steps Proposed step size: 0.0006166137 New energy: -10088.7416187935 LBFGS step = 0.000616614 Function value and RMS = -10088.7416187935 0.0004247185 after 27 LBFGS steps Proposed step size: 0.0005044919 New energy: -10088.7416189807 LBFGS step = 0.000504492 Function value and RMS = -10088.7416189807 0.0002417911 after 28 LBFGS steps Proposed step size: 0.0003228983 New energy: -10088.7416192293 LBFGS step = 0.000322898 Function value and RMS = -10088.7416192293 0.0001992934 after 29 LBFGS steps Proposed step size: 0.0004475532 New energy: -10088.7416194696 LBFGS step = 0.000447553 Function value and RMS = -10088.7416194696 0.0003311453 after 30 LBFGS steps Proposed step size: 0.0004933180 New energy: -10088.7416196493 LBFGS step = 0.000493318 Function value and RMS = -10088.7416196493 0.0003166666 after 31 LBFGS steps Proposed step size: 0.0003535744 New energy: -10088.7416199045 LBFGS step = 0.000353574 Function value and RMS = -10088.7416199045 0.0002383291 after 32 LBFGS steps Proposed step size: 0.0009302408 New energy: -10088.7416201578 LBFGS step = 0.000930241 Function value and RMS = -10088.7416201578 0.0004276251 after 33 LBFGS steps Proposed step size: 0.0003985043 New energy: -10088.7416203581 LBFGS step = 0.000398504 Function value and RMS = -10088.7416203581 0.0003160769 after 34 LBFGS steps Proposed step size: 0.0000395644 New energy: -10088.7416204624 LBFGS step = 0.000039564 Function value and RMS = -10088.7416204624 0.0002427064 after 35 LBFGS steps Proposed step size: 0.0006801642 New energy: -10088.7416208638 LBFGS step = 0.000680164 Function value and RMS = -10088.7416208638 0.0002443769 after 36 LBFGS steps Proposed step size: 0.0006500705 New energy: -10088.7416210501 LBFGS step = 0.000650070 Function value and RMS = -10088.7416210501 0.0004414942 after 37 LBFGS steps Proposed step size: 0.0002130323 New energy: -10088.7416212205 LBFGS step = 0.000213032 Function value and RMS = -10088.7416212205 0.0002639231 after 38 LBFGS steps Proposed step size: 0.0005958640 New energy: -10088.7416214393 LBFGS step = 0.000595864 Function value and RMS = -10088.7416214393 0.0001971454 after 39 LBFGS steps Proposed step size: 0.0003740774 New energy: -10088.7416216154 LBFGS step = 0.000374077 Function value and RMS = -10088.7416216154 0.0002290128 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0023172723 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002290 Beginning of optimization cycle 86. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77468 -7.79847 -7.75089 -10088.741625516675 -10088.741625488736 -10088.741621615365 Predicted gradient component = -0.0000139698 Function value and RMS = -7.7984749662 0.0009684877 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0627651765 ,factor on device: 0.0627651765 ,G norm: 0.0627651765 Proposed step size: 0.0062765176 D,D2,D3,E+,E-,E = -7.77934 -7.79820 -7.76047 -10088.741625497118 -10088.741625512950 -10088.741621615365 Predicted gradient component = 0.0000079162 New energy: -7.7982037901 LBFGS step = 0.000393947 Function value and RMS = -7.7982037901 0.0243236681 after 1 LBFGS steps Eigenvalue % change = 0.003477417 Proposed step size: 0.000374989 D,D2,D3,E+,E-,E = -7.78679 -7.79848 -7.77510 -10088.741625512019 -10088.741625505500 -10088.741621615365 Predicted gradient component = -0.0000032596 New energy: -7.7984756213 LBFGS step = 0.000374989 Function value and RMS = -7.7984756213 0.0003469643 after 2 LBFGS steps Eigenvalue % change = 0.003485696 Proposed step size: 0.000005350 D,D2,D3,E+,E-,E = -7.83708 -7.79848 -7.87568 -10088.741625529714 -10088.741625538096 -10088.741621615365 Predicted gradient component = 0.0000041910 New energy: -7.7984757404 LBFGS step = 0.000005350 Function value and RMS = -7.7984757404 0.0003067800 after 3 LBFGS steps Eigenvalue % change = 0.000001526 Proposed step size: 0.000064863 D,D2,D3,E+,E-,E = -7.81380 -7.79848 -7.82912 -10088.741625515744 -10088.741625528783 -10088.741621615365 Predicted gradient component = 0.0000065193 New energy: -7.7984760788 LBFGS step = 0.000064863 Function value and RMS = -7.7984760788 0.0008630734 after 4 LBFGS steps Eigenvalue % change = 0.000004340 Proposed step size: 0.000028090 D,D2,D3,E+,E-,E = -7.78399 -7.79848 -7.76951 -10088.741625490598 -10088.741625524126 -10088.741621615365 Predicted gradient component = 0.0000167638 New energy: -7.7984762572 LBFGS step = 0.000028090 Function value and RMS = -7.7984762572 0.0006965121 after 5 LBFGS steps Eigenvalue % change = 0.000002287 Proposed step size: 0.000016084 D,D2,D3,E+,E-,E = -7.79796 -7.79848 -7.79745 -10088.741625504568 -10088.741625524126 -10088.741621615365 Predicted gradient component = 0.0000097789 New energy: -7.7984764112 LBFGS step = 0.000016084 Function value and RMS = -7.7984764112 0.0002435065 after 6 LBFGS steps Eigenvalue % change = 0.000001975 Diagonal inverse Hessian elements = 0.0002091472 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.798476 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798476 0.000000 0.500000 0.000117 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416215893 0.0002290128 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0008167034 New energy: -10088.7416218389 LBFGS step = 0.000816703 Function value and RMS = -10088.7416218389 0.0004962269 after 1 LBFGS steps Proposed step size: 0.0005527469 New energy: -10088.7416221341 LBFGS step = 0.000552747 Function value and RMS = -10088.7416221341 0.0002195493 after 2 LBFGS steps Proposed step size: 0.0000248763 New energy: -10088.7416221872 LBFGS step = 0.000024876 Function value and RMS = -10088.7416221872 0.0001766503 after 3 LBFGS steps Proposed step size: 0.0001441959 New energy: -10088.7416224461 LBFGS step = 0.000144196 Function value and RMS = -10088.7416224461 0.0002656397 after 4 LBFGS steps Proposed step size: 0.0005338725 New energy: -10088.7416226175 LBFGS step = 0.000533872 Function value and RMS = -10088.7416226175 0.0004811832 after 5 LBFGS steps Proposed step size: 0.0001659060 New energy: -10088.7416228009 LBFGS step = 0.000165906 Function value and RMS = -10088.7416228009 0.0002394484 after 6 LBFGS steps Proposed step size: 0.0004757109 New energy: -10088.7416229649 LBFGS step = 0.000475711 Function value and RMS = -10088.7416229649 0.0001824782 after 7 LBFGS steps Proposed step size: 0.0003892402 New energy: -10088.7416230990 LBFGS step = 0.000389240 Function value and RMS = -10088.7416230990 0.0002150241 after 8 LBFGS steps Proposed step size: 0.0007479080 New energy: -10088.7416233560 LBFGS step = 0.000747908 Function value and RMS = -10088.7416233560 0.0002872182 after 9 LBFGS steps Proposed step size: 0.0013817104 New energy: -10088.7416232517 LBFGS step = 0.001381710 Function value and RMS = -10088.7416232517 0.0008424829 after 10 LBFGS steps Proposed step size: 0.0005108929 New energy: -10088.7416238086 LBFGS step = 0.000510893 Function value and RMS = -10088.7416238086 0.0001896572 after 11 LBFGS steps Proposed step size: 0.0000986359 New energy: -10088.7416237928 LBFGS step = 0.000098636 Function value and RMS = -10088.7416237928 0.0001646397 after 12 LBFGS steps Proposed step size: 0.0001104469 New energy: -10088.7416240321 LBFGS step = 0.000110447 Function value and RMS = -10088.7416240321 0.0002219239 after 13 LBFGS steps Proposed step size: 0.0005415960 New energy: -10088.7416242706 LBFGS step = 0.000541596 Function value and RMS = -10088.7416242706 0.0003390349 after 14 LBFGS steps Proposed step size: 0.0010580570 New energy: -10088.7416244959 LBFGS step = 0.001058057 Function value and RMS = -10088.7416244959 0.0003392132 after 15 LBFGS steps Proposed step size: 0.0002927263 New energy: -10088.7416247027 LBFGS step = 0.000292726 Function value and RMS = -10088.7416247027 0.0001833796 after 16 LBFGS steps Proposed step size: 0.0004607530 New energy: -10088.7416248815 LBFGS step = 0.000460753 Function value and RMS = -10088.7416248815 0.0002177886 after 17 LBFGS steps Proposed step size: 0.0003585858 New energy: -10088.7416250492 LBFGS step = 0.000358586 Function value and RMS = -10088.7416250492 0.0002659260 after 18 LBFGS steps Proposed step size: 0.0008289976 New energy: -10088.7416251805 LBFGS step = 0.000828998 Function value and RMS = -10088.7416251805 0.0004274927 after 19 LBFGS steps Proposed step size: 0.0001631352 New energy: -10088.7416254003 LBFGS step = 0.000163135 Function value and RMS = -10088.7416254003 0.0002175720 after 20 LBFGS steps Proposed step size: 0.0000470350 New energy: -10088.7416255120 LBFGS step = 0.000047035 Function value and RMS = -10088.7416255120 0.0002093629 after 21 LBFGS steps Proposed step size: 0.0001848425 New energy: -10088.7416256526 LBFGS step = 0.000184842 Function value and RMS = -10088.7416256526 0.0002523753 after 22 LBFGS steps Proposed step size: 0.0006926922 New energy: -10088.7416259367 LBFGS step = 0.000692692 Function value and RMS = -10088.7416259367 0.0004766404 after 23 LBFGS steps Proposed step size: 0.0004683079 New energy: -10088.7416261462 LBFGS step = 0.000468308 Function value and RMS = -10088.7416261462 0.0002391633 after 24 LBFGS steps Proposed step size: 0.0004449516 New energy: -10088.7416262776 LBFGS step = 0.000444952 Function value and RMS = -10088.7416262776 0.0001778103 after 25 LBFGS steps Proposed step size: 0.0004643365 New energy: -10088.7416263660 LBFGS step = 0.000464336 Function value and RMS = -10088.7416263660 0.0002248920 after 26 LBFGS steps Proposed step size: 0.0005360396 New energy: -10088.7416266026 LBFGS step = 0.000536040 Function value and RMS = -10088.7416266026 0.0003580961 after 27 LBFGS steps Proposed step size: 0.0005080304 New energy: -10088.7416268038 LBFGS step = 0.000508030 Function value and RMS = -10088.7416268038 0.0002585558 after 28 LBFGS steps Proposed step size: 0.0001876659 New energy: -10088.7416270133 LBFGS step = 0.000187666 Function value and RMS = -10088.7416270133 0.0001948725 after 29 LBFGS steps Proposed step size: 0.0001246475 New energy: -10088.7416272322 LBFGS step = 0.000124647 Function value and RMS = -10088.7416272322 0.0002601360 after 30 LBFGS steps Proposed step size: 0.0002505529 New energy: -10088.7416273169 LBFGS step = 0.000250553 Function value and RMS = -10088.7416273169 0.0002865449 after 31 LBFGS steps Proposed step size: 0.0005202968 New energy: -10088.7416275283 LBFGS step = 0.000520297 Function value and RMS = -10088.7416275283 0.0002458188 after 32 LBFGS steps Proposed step size: 0.0009132612 New energy: -10088.7416277546 LBFGS step = 0.000913261 Function value and RMS = -10088.7416277546 0.0004246601 after 33 LBFGS steps Proposed step size: 0.0002905063 New energy: -10088.7416279474 LBFGS step = 0.000290506 Function value and RMS = -10088.7416279474 0.0002224014 after 34 LBFGS steps Proposed step size: 0.0001802122 New energy: -10088.7416280247 LBFGS step = 0.000180212 Function value and RMS = -10088.7416280247 0.0002200173 after 35 LBFGS steps Proposed step size: 0.0003909638 New energy: -10088.7416283293 LBFGS step = 0.000390964 Function value and RMS = -10088.7416283293 0.0002656073 after 36 LBFGS steps Proposed step size: 0.0006788512 New energy: -10088.7416284019 LBFGS step = 0.000678851 Function value and RMS = -10088.7416284019 0.0005791575 after 37 LBFGS steps Proposed step size: 0.0001444656 New energy: -10088.7416285835 LBFGS step = 0.000144466 Function value and RMS = -10088.7416285835 0.0002510736 after 38 LBFGS steps Proposed step size: 0.0001964080 New energy: -10088.7416287297 LBFGS step = 0.000196408 Function value and RMS = -10088.7416287297 0.0001868278 after 39 LBFGS steps Proposed step size: 0.0003656767 New energy: -10088.7416289542 LBFGS step = 0.000365677 Function value and RMS = -10088.7416289542 0.0002366461 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014023171 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002366 Beginning of optimization cycle 87. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78399 -7.79847 -7.76952 -10088.741632862948 -10088.741632829420 -10088.741628954187 Predicted gradient component = -0.0000167638 Function value and RMS = -7.7984658660 0.0006466661 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0419087499 ,factor on device: 0.0419087499 ,G norm: 0.0419087499 Proposed step size: 0.0041908750 D,D2,D3,E+,E-,E = -7.76723 -7.79842 -7.73604 -10088.741632843390 -10088.741632832214 -10088.741628954187 Predicted gradient component = -0.0000055879 New energy: -7.7984187826 LBFGS step = 0.000175634 Function value and RMS = -7.7984187826 0.0098128004 after 1 LBFGS steps Eigenvalue % change = 0.000603756 Proposed step size: 0.000161957 D,D2,D3,E+,E-,E = -7.82777 -7.79847 -7.85707 -10088.741632889956 -10088.741632846184 -10088.741628954187 Predicted gradient component = -0.0000218861 New energy: -7.7984661603 LBFGS step = 0.000161957 Function value and RMS = -7.7984661603 0.0001989400 after 2 LBFGS steps Eigenvalue % change = 0.000607526 Diagonal inverse Hessian elements = 0.0002371433 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798466 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000001 -7.798466 0.000000 0.500000 0.000140 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416289579 0.0002366461 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006032000 New energy: -10088.7416291675 LBFGS step = 0.000603200 Function value and RMS = -10088.7416291675 0.0002510038 after 1 LBFGS steps Proposed step size: 0.0013487841 New energy: -10088.7416288694 LBFGS step = 0.001348784 Function value and RMS = -10088.7416288694 0.0011276552 after 2 LBFGS steps Proposed step size: 0.0001864138 New energy: -10088.7416296266 LBFGS step = 0.000186414 Function value and RMS = -10088.7416296266 0.0002196325 after 3 LBFGS steps Proposed step size: 0.0000340553 New energy: -10088.7416297346 LBFGS step = 0.000034055 Function value and RMS = -10088.7416297346 0.0001590295 after 4 LBFGS steps Proposed step size: 0.0003563584 New energy: -10088.7416299256 LBFGS step = 0.000356358 Function value and RMS = -10088.7416299256 0.0002059246 after 5 LBFGS steps Proposed step size: 0.0004991690 New energy: -10088.7416300997 LBFGS step = 0.000499169 Function value and RMS = -10088.7416300997 0.0002408106 after 6 LBFGS steps Proposed step size: 0.0015046469 New energy: -10088.7416299796 LBFGS step = 0.001504647 Function value and RMS = -10088.7416299796 0.0008399755 after 7 LBFGS steps Proposed step size: 0.0002868881 New energy: -10088.7416305142 LBFGS step = 0.000286888 Function value and RMS = -10088.7416305142 0.0001811752 after 8 LBFGS steps Proposed step size: 0.0000194319 New energy: -10088.7416306119 LBFGS step = 0.000019432 Function value and RMS = -10088.7416306119 0.0001616705 after 9 LBFGS steps Proposed step size: 0.0003888013 New energy: -10088.7416307414 LBFGS step = 0.000388801 Function value and RMS = -10088.7416307414 0.0002214969 after 10 LBFGS steps Proposed step size: 0.0006717876 New energy: -10088.7416308802 LBFGS step = 0.000671788 Function value and RMS = -10088.7416308802 0.0005269436 after 11 LBFGS steps Proposed step size: 0.0003876230 New energy: -10088.7416312145 LBFGS step = 0.000387623 Function value and RMS = -10088.7416312145 0.0002267194 after 12 LBFGS steps Proposed step size: 0.0003988897 New energy: -10088.7416312797 LBFGS step = 0.000398890 Function value and RMS = -10088.7416312797 0.0001717242 after 13 LBFGS steps Proposed step size: 0.0004586878 New energy: -10088.7416315088 LBFGS step = 0.000458688 Function value and RMS = -10088.7416315088 0.0002136983 after 14 LBFGS steps Proposed step size: 0.0007294785 New energy: -10088.7416316569 LBFGS step = 0.000729478 Function value and RMS = -10088.7416316569 0.0002838857 after 15 LBFGS steps Proposed step size: 0.0013581987 New energy: -10088.7416317174 LBFGS step = 0.001358199 Function value and RMS = -10088.7416317174 0.0006000683 after 16 LBFGS steps Proposed step size: 0.0002170821 New energy: -10088.7416320462 LBFGS step = 0.000217082 Function value and RMS = -10088.7416320462 0.0001939100 after 17 LBFGS steps Proposed step size: 0.0000656046 New energy: -10088.7416321822 LBFGS step = 0.000065605 Function value and RMS = -10088.7416321822 0.0001824237 after 18 LBFGS steps Proposed step size: 0.0002115684 New energy: -10088.7416323256 LBFGS step = 0.000211568 Function value and RMS = -10088.7416323256 0.0002362558 after 19 LBFGS steps Proposed step size: 0.0007143369 New energy: -10088.7416325789 LBFGS step = 0.000714337 Function value and RMS = -10088.7416325789 0.0003463418 after 20 LBFGS steps Proposed step size: 0.0013222622 New energy: -10088.7416328220 LBFGS step = 0.001322262 Function value and RMS = -10088.7416328220 0.0004003746 after 21 LBFGS steps Proposed step size: 0.0001651723 New energy: -10088.7416329524 LBFGS step = 0.000165172 Function value and RMS = -10088.7416329524 0.0001791829 after 22 LBFGS steps Proposed step size: 0.0002948022 New energy: -10088.7416331731 LBFGS step = 0.000294802 Function value and RMS = -10088.7416331731 0.0002010971 after 23 LBFGS steps Proposed step size: 0.0003917698 New energy: -10088.7416332792 LBFGS step = 0.000391770 Function value and RMS = -10088.7416332792 0.0002457410 after 24 LBFGS steps Proposed step size: 0.0009204947 New energy: -10088.7416333202 LBFGS step = 0.000920495 Function value and RMS = -10088.7416333202 0.0005841063 after 25 LBFGS steps Proposed step size: 0.0002897176 New energy: -10088.7416336229 LBFGS step = 0.000289718 Function value and RMS = -10088.7416336229 0.0002038546 after 26 LBFGS steps Proposed step size: 0.0000847223 New energy: -10088.7416337198 LBFGS step = 0.000084722 Function value and RMS = -10088.7416337198 0.0001687816 after 27 LBFGS steps Proposed step size: 0.0002742804 New energy: -10088.7416338446 LBFGS step = 0.000274280 Function value and RMS = -10088.7416338446 0.0002180566 after 28 LBFGS steps Proposed step size: 0.0005970570 New energy: -10088.7416341174 LBFGS step = 0.000597057 Function value and RMS = -10088.7416341174 0.0002888434 after 29 LBFGS steps Proposed step size: 0.0011147520 New energy: -10088.7416342832 LBFGS step = 0.001114752 Function value and RMS = -10088.7416342832 0.0003930875 after 30 LBFGS steps Proposed step size: 0.0001562730 New energy: -10088.7416344015 LBFGS step = 0.000156273 Function value and RMS = -10088.7416344015 0.0001772789 after 31 LBFGS steps Proposed step size: 0.0001760899 New energy: -10088.7416345458 LBFGS step = 0.000176090 Function value and RMS = -10088.7416345458 0.0001967664 after 32 LBFGS steps Proposed step size: 0.0003174273 New energy: -10088.7416347573 LBFGS step = 0.000317427 Function value and RMS = -10088.7416347573 0.0002416305 after 33 LBFGS steps Proposed step size: 0.0008987108 New energy: -10088.7416348318 LBFGS step = 0.000898711 Function value and RMS = -10088.7416348318 0.0005622184 after 34 LBFGS steps Proposed step size: 0.0002880779 New energy: -10088.7416350944 LBFGS step = 0.000288078 Function value and RMS = -10088.7416350944 0.0002173981 after 35 LBFGS steps Proposed step size: 0.0002206104 New energy: -10088.7416351931 LBFGS step = 0.000220610 Function value and RMS = -10088.7416351931 0.0001747806 after 36 LBFGS steps Proposed step size: 0.0003758236 New energy: -10088.7416352993 LBFGS step = 0.000375824 Function value and RMS = -10088.7416352993 0.0002195868 after 37 LBFGS steps Proposed step size: 0.0006181907 New energy: -10088.7416355582 LBFGS step = 0.000618191 Function value and RMS = -10088.7416355582 0.0002674614 after 38 LBFGS steps Proposed step size: 0.0012593975 New energy: -10088.7416356076 LBFGS step = 0.001259397 Function value and RMS = -10088.7416356076 0.0006100990 after 39 LBFGS steps Proposed step size: 0.0001948540 New energy: -10088.7416357752 LBFGS step = 0.000194854 Function value and RMS = -10088.7416357752 0.0001655989 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003215229 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001656 Beginning of optimization cycle 88. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.93394 -7.79853 -8.06934 -10088.741639732383 -10088.741639751941 -10088.741635775194 Predicted gradient component = 0.0000097789 Function value and RMS = -7.7985300544 0.0005624821 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0364530074 ,factor on device: 0.0364530074 ,G norm: 0.0364530074 Proposed step size: 0.0036453007 D,D2,D3,E+,E-,E = -7.89203 -7.79850 -7.98556 -10088.741639729589 -10088.741639712825 -10088.741635775194 Predicted gradient component = -0.0000083819 New energy: -7.7984984819 LBFGS step = 0.000132882 Function value and RMS = -7.7984984819 0.0084076018 after 1 LBFGS steps Eigenvalue % change = 0.000404854 Proposed step size: 0.000123132 D,D2,D3,E+,E-,E = -7.90600 -7.79853 -8.01346 -10088.741639734246 -10088.741639722139 -10088.741635775194 Predicted gradient component = -0.0000060536 New energy: -7.7985302136 LBFGS step = 0.000123132 Function value and RMS = -7.7985302136 0.0001782247 after 2 LBFGS steps Eigenvalue % change = 0.000406893 Diagonal inverse Hessian elements = 0.0002165799 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798530 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798530 0.000000 0.500000 0.000123 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416357715 0.0001655989 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000333135 New energy: -10088.7416359195 LBFGS step = 0.000033314 Function value and RMS = -10088.7416359195 0.0001504139 after 1 LBFGS steps Proposed step size: 0.0001988677 New energy: -10088.7416360313 LBFGS step = 0.000198868 Function value and RMS = -10088.7416360313 0.0001974380 after 2 LBFGS steps Proposed step size: 0.0005197209 New energy: -10088.7416361840 LBFGS step = 0.000519721 Function value and RMS = -10088.7416361840 0.0003185344 after 3 LBFGS steps Proposed step size: 0.0008779963 New energy: -10088.7416364523 LBFGS step = 0.000877996 Function value and RMS = -10088.7416364523 0.0002482939 after 4 LBFGS steps Proposed step size: 0.0003887527 New energy: -10088.7416365100 LBFGS step = 0.000388753 Function value and RMS = -10088.7416365100 0.0001764639 after 5 LBFGS steps Proposed step size: 0.0006766965 New energy: -10088.7416367838 LBFGS step = 0.000676696 Function value and RMS = -10088.7416367838 0.0002628946 after 6 LBFGS steps Proposed step size: 0.0003971284 New energy: -10088.7416369086 LBFGS step = 0.000397128 Function value and RMS = -10088.7416369086 0.0003061608 after 7 LBFGS steps Proposed step size: 0.0002597273 New energy: -10088.7416370800 LBFGS step = 0.000259727 Function value and RMS = -10088.7416370800 0.0002364903 after 8 LBFGS steps Proposed step size: 0.0006882364 New energy: -10088.7416372839 LBFGS step = 0.000688236 Function value and RMS = -10088.7416372839 0.0003479728 after 9 LBFGS steps Proposed step size: 0.0003231689 New energy: -10088.7416374469 LBFGS step = 0.000323169 Function value and RMS = -10088.7416374469 0.0002991304 after 10 LBFGS steps Proposed step size: 0.0000863135 New energy: -10088.7416375242 LBFGS step = 0.000086314 Function value and RMS = -10088.7416375242 0.0002362094 after 11 LBFGS steps Proposed step size: 0.0008594871 New energy: -10088.7416377934 LBFGS step = 0.000859487 Function value and RMS = -10088.7416377934 0.0002685170 after 12 LBFGS steps Proposed step size: 0.0005887110 New energy: -10088.7416379405 LBFGS step = 0.000588711 Function value and RMS = -10088.7416379405 0.0004130394 after 13 LBFGS steps Proposed step size: 0.0000189500 New energy: -10088.7416381072 LBFGS step = 0.000018950 Function value and RMS = -10088.7416381072 0.0002312550 after 14 LBFGS steps Proposed step size: 0.0002719386 New energy: -10088.7416382376 LBFGS step = 0.000271939 Function value and RMS = -10088.7416382376 0.0001715348 after 15 LBFGS steps Proposed step size: 0.0004220561 New energy: -10088.7416384565 LBFGS step = 0.000422056 Function value and RMS = -10088.7416384565 0.0002413771 after 16 LBFGS steps Proposed step size: 0.0006405314 New energy: -10088.7416385822 LBFGS step = 0.000640531 Function value and RMS = -10088.7416385822 0.0002529484 after 17 LBFGS steps Proposed step size: 0.0018588676 New energy: -10088.7416378092 LBFGS step = 0.001858868 Function value and RMS = -10088.7416378092 0.0013980685 after 18 LBFGS steps Proposed step size: 0.0007295478 New energy: -10088.7416388961 LBFGS step = 0.000729548 Function value and RMS = -10088.7416388961 0.0002045466 after 19 LBFGS steps Proposed step size: 0.0000165185 New energy: -10088.7416390805 LBFGS step = 0.000016519 Function value and RMS = -10088.7416390805 0.0001526599 after 20 LBFGS steps Proposed step size: 0.0003663170 New energy: -10088.7416392649 LBFGS step = 0.000366317 Function value and RMS = -10088.7416392649 0.0001896786 after 21 LBFGS steps Proposed step size: 0.0004840341 New energy: -10088.7416394530 LBFGS step = 0.000484034 Function value and RMS = -10088.7416394530 0.0003207023 after 22 LBFGS steps Proposed step size: 0.0007777721 New energy: -10088.7416396197 LBFGS step = 0.000777772 Function value and RMS = -10088.7416396197 0.0002082119 after 23 LBFGS steps Proposed step size: 0.0005003291 New energy: -10088.7416398721 LBFGS step = 0.000500329 Function value and RMS = -10088.7416398721 0.0001919951 after 24 LBFGS steps Proposed step size: 0.0006935160 New energy: -10088.7416399894 LBFGS step = 0.000693516 Function value and RMS = -10088.7416399894 0.0003360827 after 25 LBFGS steps Proposed step size: 0.0001242013 New energy: -10088.7416401366 LBFGS step = 0.000124201 Function value and RMS = -10088.7416401366 0.0002151397 after 26 LBFGS steps Proposed step size: 0.0001178536 New energy: -10088.7416403042 LBFGS step = 0.000117854 Function value and RMS = -10088.7416403042 0.0002019731 after 27 LBFGS steps Proposed step size: 0.0003545731 New energy: -10088.7416404290 LBFGS step = 0.000354573 Function value and RMS = -10088.7416404290 0.0002358848 after 28 LBFGS steps Proposed step size: 0.0007147451 New energy: -10088.7416405845 LBFGS step = 0.000714745 Function value and RMS = -10088.7416405845 0.0004104624 after 29 LBFGS steps Proposed step size: 0.0002944219 New energy: -10088.7416406879 LBFGS step = 0.000294422 Function value and RMS = -10088.7416406879 0.0002090778 after 30 LBFGS steps Proposed step size: 0.0003847956 New energy: -10088.7416408546 LBFGS step = 0.000384796 Function value and RMS = -10088.7416408546 0.0001786349 after 31 LBFGS steps Proposed step size: 0.0003904856 New energy: -10088.7416409347 LBFGS step = 0.000390486 Function value and RMS = -10088.7416409347 0.0002112443 after 32 LBFGS steps Proposed step size: 0.0006847645 New energy: -10088.7416412169 LBFGS step = 0.000684764 Function value and RMS = -10088.7416412169 0.0003539128 after 33 LBFGS steps Proposed step size: 0.0006039526 New energy: -10088.7416413501 LBFGS step = 0.000603953 Function value and RMS = -10088.7416413501 0.0002168640 after 34 LBFGS steps Proposed step size: 0.0000763213 New energy: -10088.7416414088 LBFGS step = 0.000076321 Function value and RMS = -10088.7416414088 0.0001570239 after 35 LBFGS steps Proposed step size: 0.0002054005 New energy: -10088.7416415457 LBFGS step = 0.000205400 Function value and RMS = -10088.7416415457 0.0002312156 after 36 LBFGS steps Proposed step size: 0.0003210551 New energy: -10088.7416416444 LBFGS step = 0.000321055 Function value and RMS = -10088.7416416444 0.0002907300 after 37 LBFGS steps Proposed step size: 0.0002911965 New energy: -10088.7416418204 LBFGS step = 0.000291196 Function value and RMS = -10088.7416418204 0.0002260746 after 38 LBFGS steps Proposed step size: 0.0009598740 New energy: -10088.7416420607 LBFGS step = 0.000959874 Function value and RMS = -10088.7416420607 0.0002346180 after 39 LBFGS steps Proposed step size: 0.0005018593 New energy: -10088.7416421864 LBFGS step = 0.000501859 Function value and RMS = -10088.7416421864 0.0003254529 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004136055 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0003255 Beginning of optimization cycle 89. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85943 -7.79756 -7.92130 -10088.741646131501 -10088.741646100767 -10088.741642186418 Predicted gradient component = -0.0000153668 Function value and RMS = -7.7975628376 0.0031427337 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2036724202 ,factor on device: 0.2036724202 ,G norm: 0.2036724202 Proposed step size: 0.0203672420 D,D2,D3,E+,E-,E = -7.77375 -7.75884 -7.78866 -10088.741646069102 -10088.741646077484 -10088.741642186418 Predicted gradient component = 0.0000041910 New energy: -7.7588427177 Function increased from -7.7975628376 to -7.7588427177 - reducing step size to 0.0004148245 D,D2,D3,E+,E-,E = -7.78213 -7.79725 -7.76701 -10088.741646069102 -10088.741646085866 -10088.741642186418 Predicted gradient component = 0.0000083819 New energy: -7.7972516686 LBFGS step = 0.000414825 Function value and RMS = -7.7972516686 0.0264740137 after 1 LBFGS steps Eigenvalue % change = 0.003990752 Proposed step size: 0.000370077 D,D2,D3,E+,E-,E = -7.81752 -7.79757 -7.83748 -10088.741646098904 -10088.741646091454 -10088.741642186418 Predicted gradient component = -0.0000037253 New energy: -7.7975674336 LBFGS step = 0.000370077 Function value and RMS = -7.7975674336 0.0001919001 after 2 LBFGS steps Eigenvalue % change = 0.004049532 Proposed step size: 0.000002680 D,D2,D3,E+,E-,E = -7.84639 -7.79757 -7.89522 -10088.741646123119 -10088.741646096110 -10088.741642186418 Predicted gradient component = -0.0000135042 New energy: -7.7975674685 LBFGS step = 0.000002680 Function value and RMS = -7.7975674685 0.0001674060 after 3 LBFGS steps Eigenvalue % change = 0.000000448 Diagonal inverse Hessian elements = 0.0004696616 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797567 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.797567 -0.000000 0.500000 0.000168 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416421892 0.0003254529 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000475100 New energy: -10088.7416422423 LBFGS step = 0.000047510 Function value and RMS = -10088.7416422423 0.0002103509 after 1 LBFGS steps Proposed step size: 0.0002882340 New energy: -10088.7416424332 LBFGS step = 0.000288234 Function value and RMS = -10088.7416424332 0.0001786440 after 2 LBFGS steps Proposed step size: 0.0003156696 New energy: -10088.7416425645 LBFGS step = 0.000315670 Function value and RMS = -10088.7416425645 0.0001927427 after 3 LBFGS steps Proposed step size: 0.0009414325 New energy: -10088.7416426167 LBFGS step = 0.000941433 Function value and RMS = -10088.7416426167 0.0006214109 after 4 LBFGS steps Proposed step size: 0.0003106156 New energy: -10088.7416429045 LBFGS step = 0.000310616 Function value and RMS = -10088.7416429045 0.0001764299 after 5 LBFGS steps Proposed step size: 0.0001004935 New energy: -10088.7416429454 LBFGS step = 0.000100494 Function value and RMS = -10088.7416429454 0.0001352323 after 6 LBFGS steps Proposed step size: 0.0003146507 New energy: -10088.7416431010 LBFGS step = 0.000314651 Function value and RMS = -10088.7416431010 0.0001769655 after 7 LBFGS steps Proposed step size: 0.0004784402 New energy: -10088.7416432071 LBFGS step = 0.000478440 Function value and RMS = -10088.7416432071 0.0002780430 after 8 LBFGS steps Proposed step size: 0.0007603589 New energy: -10088.7416434046 LBFGS step = 0.000760359 Function value and RMS = -10088.7416434046 0.0002271953 after 9 LBFGS steps Proposed step size: 0.0002263251 New energy: -10088.7416435331 LBFGS step = 0.000226325 Function value and RMS = -10088.7416435331 0.0001557995 after 10 LBFGS steps Proposed step size: 0.0003034831 New energy: -10088.7416437110 LBFGS step = 0.000303483 Function value and RMS = -10088.7416437110 0.0002105573 after 11 LBFGS steps Proposed step size: 0.0003272113 New energy: -10088.7416437613 LBFGS step = 0.000327211 Function value and RMS = -10088.7416437613 0.0003088922 after 12 LBFGS steps Proposed step size: 0.0002647434 New energy: -10088.7416439466 LBFGS step = 0.000264743 Function value and RMS = -10088.7416439466 0.0001984980 after 13 LBFGS steps Proposed step size: 0.0005281028 New energy: -10088.7416441198 LBFGS step = 0.000528103 Function value and RMS = -10088.7416441198 0.0001598676 after 14 LBFGS steps Proposed step size: 0.0003184346 New energy: -10088.7416442046 LBFGS step = 0.000318435 Function value and RMS = -10088.7416442046 0.0002098987 after 15 LBFGS steps Proposed step size: 0.0003446301 New energy: -10088.7416442661 LBFGS step = 0.000344630 Function value and RMS = -10088.7416442661 0.0001790239 after 16 LBFGS steps Proposed step size: 0.0005111499 New energy: -10088.7416443909 LBFGS step = 0.000511150 Function value and RMS = -10088.7416443909 0.0003738222 after 17 LBFGS steps Proposed step size: 0.0002310674 New energy: -10088.7416445455 LBFGS step = 0.000231067 Function value and RMS = -10088.7416445455 0.0001528870 after 18 LBFGS steps Proposed step size: 0.0000136429 New energy: -10088.7416446377 LBFGS step = 0.000013643 Function value and RMS = -10088.7416446377 0.0001424329 after 19 LBFGS steps Proposed step size: 0.0002010328 New energy: -10088.7416446777 LBFGS step = 0.000201033 Function value and RMS = -10088.7416446777 0.0002112637 after 20 LBFGS steps Proposed step size: 0.0005882838 New energy: -10088.7416448146 LBFGS step = 0.000588284 Function value and RMS = -10088.7416448146 0.0004253416 after 21 LBFGS steps Proposed step size: 0.0000290882 New energy: -10088.7416449385 LBFGS step = 0.000029088 Function value and RMS = -10088.7416449385 0.0001699595 after 22 LBFGS steps Proposed step size: 0.0002113177 New energy: -10088.7416449804 LBFGS step = 0.000211318 Function value and RMS = -10088.7416449804 0.0001364775 after 23 LBFGS steps Proposed step size: 0.0003759814 New energy: -10088.7416451331 LBFGS step = 0.000375981 Function value and RMS = -10088.7416451331 0.0001848252 after 24 LBFGS steps Proposed step size: 0.0004623656 New energy: -10088.7416452710 LBFGS step = 0.000462366 Function value and RMS = -10088.7416452710 0.0002048826 after 25 LBFGS steps Proposed step size: 0.0012078184 New energy: -10088.7416449506 LBFGS step = 0.001207818 Function value and RMS = -10088.7416449506 0.0008845330 after 26 LBFGS steps Proposed step size: 0.0004193355 New energy: -10088.7416454954 LBFGS step = 0.000419336 Function value and RMS = -10088.7416454954 0.0001550230 after 27 LBFGS steps Proposed step size: 0.0000405765 New energy: -10088.7416455578 LBFGS step = 0.000040576 Function value and RMS = -10088.7416455578 0.0001210888 after 28 LBFGS steps Proposed step size: 0.0001811347 New energy: -10088.7416457478 LBFGS step = 0.000181135 Function value and RMS = -10088.7416457478 0.0001676530 after 29 LBFGS steps Proposed step size: 0.0003645028 New energy: -10088.7416458018 LBFGS step = 0.000364503 Function value and RMS = -10088.7416458018 0.0002783344 after 30 LBFGS steps Proposed step size: 0.0006511312 New energy: -10088.7416460486 LBFGS step = 0.000651131 Function value and RMS = -10088.7416460486 0.0001907522 after 31 LBFGS steps Proposed step size: 0.0005153039 New energy: -10088.7416461566 LBFGS step = 0.000515304 Function value and RMS = -10088.7416461566 0.0001622809 after 32 LBFGS steps Proposed step size: 0.0007744962 New energy: -10088.7416462526 LBFGS step = 0.000774496 Function value and RMS = -10088.7416462526 0.0004057284 after 33 LBFGS steps Proposed step size: 0.0000837900 New energy: -10088.7416464109 LBFGS step = 0.000083790 Function value and RMS = -10088.7416464109 0.0001967667 after 34 LBFGS steps Proposed step size: 0.0000309747 New energy: -10088.7416464314 LBFGS step = 0.000030975 Function value and RMS = -10088.7416464314 0.0001641338 after 35 LBFGS steps Proposed step size: 0.0001731685 New energy: -10088.7416466111 LBFGS step = 0.000173168 Function value and RMS = -10088.7416466111 0.0001930933 after 36 LBFGS steps Proposed step size: 0.0004169053 New energy: -10088.7416467499 LBFGS step = 0.000416905 Function value and RMS = -10088.7416467499 0.0002596495 after 37 LBFGS steps Proposed step size: 0.0006510508 New energy: -10088.7416469036 LBFGS step = 0.000651051 Function value and RMS = -10088.7416469036 0.0002017638 after 38 LBFGS steps Proposed step size: 0.0005185832 New energy: -10088.7416470656 LBFGS step = 0.000518583 Function value and RMS = -10088.7416470656 0.0002084508 after 39 LBFGS steps Proposed step size: 0.0005670338 New energy: -10088.7416471783 LBFGS step = 0.000567034 Function value and RMS = -10088.7416471783 0.0002178078 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007377104 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002178 Beginning of optimization cycle 90. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79517 -7.79681 -7.79353 -10088.741651058197 -10088.741651093587 -10088.741647178307 Predicted gradient component = 0.0000176951 Function value and RMS = -7.7968068717 0.0011053525 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0716350273 ,factor on device: 0.0716350273 ,G norm: 0.0716350273 Proposed step size: 0.0071635027 D,D2,D3,E+,E-,E = -7.78679 -7.79625 -7.77732 -10088.741651040502 -10088.741651102901 -10088.741647178307 Predicted gradient component = 0.0000311993 New energy: -7.7962542677 LBFGS step = 0.000513158 Function value and RMS = -7.7962542677 0.0349988251 after 1 LBFGS steps Eigenvalue % change = 0.007088070 Proposed step size: 0.000496602 D,D2,D3,E+,E-,E = -7.81659 -7.79681 -7.83637 -10088.741651062854 -10088.741651110351 -10088.741647178307 Predicted gradient component = 0.0000237487 New energy: -7.7968074870 LBFGS step = 0.000496602 Function value and RMS = -7.7968074870 0.0001743739 after 2 LBFGS steps Eigenvalue % change = 0.007095460 Proposed step size: 0.000002471 D,D2,D3,E+,E-,E = -7.79890 -7.79681 -7.80098 -10088.741651055403 -10088.741651100107 -10088.741647178307 Predicted gradient component = 0.0000223517 New energy: -7.7968075243 LBFGS step = 0.000002471 Function value and RMS = -7.7968075243 0.0001608233 after 3 LBFGS steps Eigenvalue % change = 0.000000478 Diagonal inverse Hessian elements = 0.0009038306 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796808 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000001 -7.796808 -0.000000 0.500000 0.000244 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416471886 0.0002178078 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001002220 New energy: -10088.7416472668 LBFGS step = 0.000100222 Function value and RMS = -10088.7416472668 0.0001874406 after 1 LBFGS steps Proposed step size: 0.0001279992 New energy: -10088.7416473767 LBFGS step = 0.000127999 Function value and RMS = -10088.7416473767 0.0001872360 after 2 LBFGS steps Proposed step size: 0.0003524865 New energy: -10088.7416475266 LBFGS step = 0.000352486 Function value and RMS = -10088.7416475266 0.0002720037 after 3 LBFGS steps Proposed step size: 0.0003194881 New energy: -10088.7416476989 LBFGS step = 0.000319488 Function value and RMS = -10088.7416476989 0.0001949064 after 4 LBFGS steps Proposed step size: 0.0004655980 New energy: -10088.7416478638 LBFGS step = 0.000465598 Function value and RMS = -10088.7416478638 0.0001835054 after 5 LBFGS steps Proposed step size: 0.0004782410 New energy: -10088.7416478628 LBFGS step = 0.000478241 Function value and RMS = -10088.7416478628 0.0002215457 after 6 LBFGS steps Proposed step size: 0.0004135677 New energy: -10088.7416480361 LBFGS step = 0.000413568 Function value and RMS = -10088.7416480361 0.0001949120 after 7 LBFGS steps Proposed step size: 0.0003242470 New energy: -10088.7416481543 LBFGS step = 0.000324247 Function value and RMS = -10088.7416481543 0.0002198301 after 8 LBFGS steps Proposed step size: 0.0001592816 New energy: -10088.7416481823 LBFGS step = 0.000159282 Function value and RMS = -10088.7416481823 0.0001767608 after 9 LBFGS steps Proposed step size: 0.0000927736 New energy: -10088.7416483695 LBFGS step = 0.000092774 Function value and RMS = -10088.7416483695 0.0001720328 after 10 LBFGS steps Proposed step size: 0.0005218923 New energy: -10088.7416485883 LBFGS step = 0.000521892 Function value and RMS = -10088.7416485883 0.0003386582 after 11 LBFGS steps Proposed step size: 0.0003003837 New energy: -10088.7416487122 LBFGS step = 0.000300384 Function value and RMS = -10088.7416487122 0.0001825704 after 12 LBFGS steps Proposed step size: 0.0002813953 New energy: -10088.7416487783 LBFGS step = 0.000281395 Function value and RMS = -10088.7416487783 0.0001666169 after 13 LBFGS steps Proposed step size: 0.0006273477 New energy: -10088.7416488659 LBFGS step = 0.000627348 Function value and RMS = -10088.7416488659 0.0002189668 after 14 LBFGS steps Proposed step size: 0.0005575171 New energy: -10088.7416489376 LBFGS step = 0.000557517 Function value and RMS = -10088.7416489376 0.0004214735 after 15 LBFGS steps Proposed step size: 0.0000556487 New energy: -10088.7416490437 LBFGS step = 0.000055649 Function value and RMS = -10088.7416490437 0.0001990438 after 16 LBFGS steps Proposed step size: 0.0000925858 New energy: -10088.7416491574 LBFGS step = 0.000092586 Function value and RMS = -10088.7416491574 0.0001543484 after 17 LBFGS steps Proposed step size: 0.0001923790 New energy: -10088.7416492412 LBFGS step = 0.000192379 Function value and RMS = -10088.7416492412 0.0001975646 after 18 LBFGS steps Proposed step size: 0.0004862135 New energy: -10088.7416494358 LBFGS step = 0.000486214 Function value and RMS = -10088.7416494358 0.0002186734 after 19 LBFGS steps Proposed step size: 0.0013488358 New energy: -10088.7416493008 LBFGS step = 0.001348836 Function value and RMS = -10088.7416493008 0.0009268398 after 20 LBFGS steps Proposed step size: 0.0001157636 New energy: -10088.7416498261 LBFGS step = 0.000115764 Function value and RMS = -10088.7416498261 0.0002190368 after 21 LBFGS steps Proposed step size: 0.0000970219 New energy: -10088.7416498959 LBFGS step = 0.000097022 Function value and RMS = -10088.7416498959 0.0001364746 after 22 LBFGS steps Proposed step size: 0.0004953579 New energy: -10088.7416500533 LBFGS step = 0.000495358 Function value and RMS = -10088.7416500533 0.0001690849 after 23 LBFGS steps Proposed step size: 0.0004524708 New energy: -10088.7416501781 LBFGS step = 0.000452471 Function value and RMS = -10088.7416501781 0.0002076674 after 24 LBFGS steps Proposed step size: 0.0014520410 New energy: -10088.7416502582 LBFGS step = 0.001452041 Function value and RMS = -10088.7416502582 0.0005880192 after 25 LBFGS steps Proposed step size: 0.0003287404 New energy: -10088.7416504985 LBFGS step = 0.000328740 Function value and RMS = -10088.7416504985 0.0001516444 after 26 LBFGS steps Proposed step size: 0.0000780127 New energy: -10088.7416505544 LBFGS step = 0.000078013 Function value and RMS = -10088.7416505544 0.0001389261 after 27 LBFGS steps Proposed step size: 0.0002444259 New energy: -10088.7416507155 LBFGS step = 0.000244426 Function value and RMS = -10088.7416507155 0.0002176953 after 28 LBFGS steps Proposed step size: 0.0005119826 New energy: -10088.7416507620 LBFGS step = 0.000511983 Function value and RMS = -10088.7416507620 0.0004543863 after 29 LBFGS steps Proposed step size: 0.0002555283 New energy: -10088.7416508710 LBFGS step = 0.000255528 Function value and RMS = -10088.7416508710 0.0001707463 after 30 LBFGS steps Proposed step size: 0.0003364468 New energy: -10088.7416510480 LBFGS step = 0.000336447 Function value and RMS = -10088.7416510480 0.0001398696 after 31 LBFGS steps Proposed step size: 0.0004444026 New energy: -10088.7416510703 LBFGS step = 0.000444403 Function value and RMS = -10088.7416510703 0.0001747675 after 32 LBFGS steps Proposed step size: 0.0006346806 New energy: -10088.7416512454 LBFGS step = 0.000634681 Function value and RMS = -10088.7416512454 0.0002481020 after 33 LBFGS steps Proposed step size: 0.0009378417 New energy: -10088.7416513041 LBFGS step = 0.000937842 Function value and RMS = -10088.7416513041 0.0004073790 after 34 LBFGS steps Proposed step size: 0.0002302972 New energy: -10088.7416514885 LBFGS step = 0.000230297 Function value and RMS = -10088.7416514885 0.0001426581 after 35 LBFGS steps Proposed step size: 0.0001068219 New energy: -10088.7416515192 LBFGS step = 0.000106822 Function value and RMS = -10088.7416515192 0.0001372389 after 36 LBFGS steps Proposed step size: 0.0000969017 New energy: -10088.7416516561 LBFGS step = 0.000096902 Function value and RMS = -10088.7416516561 0.0001749022 after 37 LBFGS steps Proposed step size: 0.0005355064 New energy: -10088.7416517865 LBFGS step = 0.000535506 Function value and RMS = -10088.7416517865 0.0002430467 after 38 LBFGS steps Proposed step size: 0.0010597729 New energy: -10088.7416518424 LBFGS step = 0.001059773 Function value and RMS = -10088.7416518424 0.0004560569 after 39 LBFGS steps Proposed step size: 0.0000226672 New energy: -10088.7416520352 LBFGS step = 0.000022667 Function value and RMS = -10088.7416520352 0.0001430014 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003377381 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001430 Beginning of optimization cycle 91. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82032 -7.79653 -7.84410 -10088.741655939259 -10088.741655951366 -10088.741652035154 Predicted gradient component = 0.0000060536 Function value and RMS = -7.7965349778 0.0020574817 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1333400567 ,factor on device: 0.1333400567 ,G norm: 0.1333400567 Proposed step size: 0.0133340057 D,D2,D3,E+,E-,E = -7.79610 -7.78960 -7.80260 -10088.741655932739 -10088.741655933671 -10088.741652035154 Predicted gradient component = 0.0000004657 New energy: -7.7896027077 Function increased from -7.7965349778 to -7.7896027077 - reducing step size to 0.0001777957 D,D2,D3,E+,E-,E = -7.82311 -7.79649 -7.84973 -10088.741655945778 -10088.741655947641 -10088.741652035154 Predicted gradient component = 0.0000009313 New energy: -7.7964870073 LBFGS step = 0.000177796 Function value and RMS = -7.7964870073 0.0105219679 after 1 LBFGS steps Eigenvalue % change = 0.000615284 Proposed step size: 0.000147924 D,D2,D3,E+,E-,E = -7.83987 -7.79654 -7.88321 -10088.741655938327 -10088.741655971855 -10088.741652035154 Predicted gradient component = 0.0000167638 New energy: -7.7965370157 LBFGS step = 0.000147924 Function value and RMS = -7.7965370157 0.0001874155 after 2 LBFGS steps Eigenvalue % change = 0.000641418 Diagonal inverse Hessian elements = 0.0002158718 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796537 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796537 -0.000000 0.500000 0.000068 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416520277 0.0001430014 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001576481 New energy: -10088.7416520752 LBFGS step = 0.000157648 Function value and RMS = -10088.7416520752 0.0001314127 after 1 LBFGS steps Proposed step size: 0.0003452899 New energy: -10088.7416521469 LBFGS step = 0.000345290 Function value and RMS = -10088.7416521469 0.0001798149 after 2 LBFGS steps Proposed step size: 0.0005013910 New energy: -10088.7416523630 LBFGS step = 0.000501391 Function value and RMS = -10088.7416523630 0.0002459376 after 3 LBFGS steps Proposed step size: 0.0008792025 New energy: -10088.7416523872 LBFGS step = 0.000879203 Function value and RMS = -10088.7416523872 0.0003379267 after 4 LBFGS steps Proposed step size: 0.0000758867 New energy: -10088.7416525027 LBFGS step = 0.000075887 Function value and RMS = -10088.7416525027 0.0001429698 after 5 LBFGS steps Proposed step size: 0.0000381244 New energy: -10088.7416526498 LBFGS step = 0.000038124 Function value and RMS = -10088.7416526498 0.0001643045 after 6 LBFGS steps Proposed step size: 0.0001875532 New energy: -10088.7416527420 LBFGS step = 0.000187553 Function value and RMS = -10088.7416527420 0.0001968869 after 7 LBFGS steps Proposed step size: 0.0007256029 New energy: -10088.7416528976 LBFGS step = 0.000725603 Function value and RMS = -10088.7416528976 0.0004302794 after 8 LBFGS steps Proposed step size: 0.0006146209 New energy: -10088.7416530214 LBFGS step = 0.000614621 Function value and RMS = -10088.7416530214 0.0001832784 after 9 LBFGS steps Proposed step size: 0.0003730882 New energy: -10088.7416530764 LBFGS step = 0.000373088 Function value and RMS = -10088.7416530764 0.0001413198 after 10 LBFGS steps Proposed step size: 0.0005163284 New energy: -10088.7416532785 LBFGS step = 0.000516328 Function value and RMS = -10088.7416532785 0.0001917348 after 11 LBFGS steps Proposed step size: 0.0005781206 New energy: -10088.7416533418 LBFGS step = 0.000578121 Function value and RMS = -10088.7416533418 0.0003100196 after 12 LBFGS steps Proposed step size: 0.0001906429 New energy: -10088.7416533940 LBFGS step = 0.000190643 Function value and RMS = -10088.7416533940 0.0001847087 after 13 LBFGS steps Proposed step size: 0.0001849942 New energy: -10088.7416536212 LBFGS step = 0.000184994 Function value and RMS = -10088.7416536212 0.0001515228 after 14 LBFGS steps Proposed step size: 0.0001845835 New energy: -10088.7416536007 LBFGS step = 0.000184584 Function value and RMS = -10088.7416536007 0.0001989564 after 15 LBFGS steps Proposed step size: 0.0004245373 New energy: -10088.7416537069 LBFGS step = 0.000424537 Function value and RMS = -10088.7416537069 0.0002581745 after 16 LBFGS steps Proposed step size: 0.0003461995 New energy: -10088.7416538317 LBFGS step = 0.000346200 Function value and RMS = -10088.7416538317 0.0001783917 after 17 LBFGS steps Proposed step size: 0.0003292038 New energy: -10088.7416540068 LBFGS step = 0.000329204 Function value and RMS = -10088.7416540068 0.0001654078 after 18 LBFGS steps Proposed step size: 0.0003218919 New energy: -10088.7416541101 LBFGS step = 0.000321892 Function value and RMS = -10088.7416541101 0.0002476738 after 19 LBFGS steps Proposed step size: 0.0002639371 New energy: -10088.7416542359 LBFGS step = 0.000263937 Function value and RMS = -10088.7416542359 0.0002014344 after 20 LBFGS steps Proposed step size: 0.0002009755 New energy: -10088.7416543085 LBFGS step = 0.000200976 Function value and RMS = -10088.7416543085 0.0001701674 after 21 LBFGS steps Proposed step size: 0.0002518350 New energy: -10088.7416544436 LBFGS step = 0.000251835 Function value and RMS = -10088.7416544436 0.0002727613 after 22 LBFGS steps Proposed step size: 0.0001426895 New energy: -10088.7416545702 LBFGS step = 0.000142690 Function value and RMS = -10088.7416545702 0.0001909653 after 23 LBFGS steps Proposed step size: 0.0000930619 New energy: -10088.7416546335 LBFGS step = 0.000093062 Function value and RMS = -10088.7416546335 0.0001731419 after 24 LBFGS steps Proposed step size: 0.0003292786 New energy: -10088.7416548571 LBFGS step = 0.000329279 Function value and RMS = -10088.7416548571 0.0002359603 after 25 LBFGS steps Proposed step size: 0.0003501418 New energy: -10088.7416548515 LBFGS step = 0.000350142 Function value and RMS = -10088.7416548515 0.0002918998 after 26 LBFGS steps Proposed step size: 0.0000557031 New energy: -10088.7416549297 LBFGS step = 0.000055703 Function value and RMS = -10088.7416549297 0.0001713082 after 27 LBFGS steps Proposed step size: 0.0002218003 New energy: -10088.7416550526 LBFGS step = 0.000221800 Function value and RMS = -10088.7416550526 0.0001579637 after 28 LBFGS steps Proposed step size: 0.0002243462 New energy: -10088.7416551327 LBFGS step = 0.000224346 Function value and RMS = -10088.7416551327 0.0001920285 after 29 LBFGS steps Proposed step size: 0.0005721381 New energy: -10088.7416553618 LBFGS step = 0.000572138 Function value and RMS = -10088.7416553618 0.0003276045 after 30 LBFGS steps Proposed step size: 0.0006879273 New energy: -10088.7416555099 LBFGS step = 0.000687927 Function value and RMS = -10088.7416555099 0.0002448238 after 31 LBFGS steps Proposed step size: 0.0000483338 New energy: -10088.7416556822 LBFGS step = 0.000048334 Function value and RMS = -10088.7416556822 0.0001487659 after 32 LBFGS steps Proposed step size: 0.0002272683 New energy: -10088.7416557539 LBFGS step = 0.000227268 Function value and RMS = -10088.7416557539 0.0001983236 after 33 LBFGS steps Proposed step size: 0.0003757889 New energy: -10088.7416558601 LBFGS step = 0.000375789 Function value and RMS = -10088.7416558601 0.0002917913 after 34 LBFGS steps Proposed step size: 0.0004918521 New energy: -10088.7416560482 LBFGS step = 0.000491852 Function value and RMS = -10088.7416560482 0.0002142112 after 35 LBFGS steps Proposed step size: 0.0008513543 New energy: -10088.7416561954 LBFGS step = 0.000851354 Function value and RMS = -10088.7416561954 0.0002112757 after 36 LBFGS steps Proposed step size: 0.0008393359 New energy: -10088.7416563621 LBFGS step = 0.000839336 Function value and RMS = -10088.7416563621 0.0003703025 after 37 LBFGS steps Proposed step size: 0.0000488225 New energy: -10088.7416564776 LBFGS step = 0.000048822 Function value and RMS = -10088.7416564776 0.0002009836 after 38 LBFGS steps Proposed step size: 0.0000584873 New energy: -10088.7416566368 LBFGS step = 0.000058487 Function value and RMS = -10088.7416566368 0.0001773264 after 39 LBFGS steps Proposed step size: 0.0002864978 New energy: -10088.7416567197 LBFGS step = 0.000286498 Function value and RMS = -10088.7416567197 0.0002088872 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0015973442 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002089 Beginning of optimization cycle 92. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71694 -7.79597 -7.63791 -10088.741660576314 -10088.741660580039 -10088.741656719707 Predicted gradient component = 0.0000018626 Function value and RMS = -7.7959674027 0.0003016214 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0195473036 ,factor on device: 0.0195473036 ,G norm: 0.0195473036 Proposed step size: 0.0019547304 D,D2,D3,E+,E-,E = -7.71508 -7.79597 -7.63419 -10088.741660567932 -10088.741660586558 -10088.741656719707 Predicted gradient component = 0.0000093132 New energy: -7.7959661090 LBFGS step = 0.000038210 Function value and RMS = -7.7959661090 0.0018523486 after 1 LBFGS steps Eigenvalue % change = 0.000016596 Proposed step size: 0.000028760 D,D2,D3,E+,E-,E = -7.66665 -7.79597 -7.53733 -10088.741660560481 -10088.741660545580 -10088.741656719707 Predicted gradient component = -0.0000074506 New energy: -7.7959675325 LBFGS step = 0.000028760 Function value and RMS = -7.7959675325 0.0002023083 after 2 LBFGS steps Eigenvalue % change = 0.000018260 Diagonal inverse Hessian elements = 0.0002185524 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.795968 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.795968 -0.000000 0.500000 0.000282 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416567402 0.0002088872 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006421224 New energy: -10088.7416568985 LBFGS step = 0.000642122 Function value and RMS = -10088.7416568985 0.0002715672 after 1 LBFGS steps Proposed step size: 0.0013103831 New energy: -10088.7416569507 LBFGS step = 0.001310383 Function value and RMS = -10088.7416569507 0.0004036794 after 2 LBFGS steps Proposed step size: 0.0000164383 New energy: -10088.7416571965 LBFGS step = 0.000016438 Function value and RMS = -10088.7416571965 0.0001600740 after 3 LBFGS steps Proposed step size: 0.0000951791 New energy: -10088.7416572887 LBFGS step = 0.000095179 Function value and RMS = -10088.7416572887 0.0001684898 after 4 LBFGS steps Proposed step size: 0.0002931970 New energy: -10088.7416573567 LBFGS step = 0.000293197 Function value and RMS = -10088.7416573567 0.0002039573 after 5 LBFGS steps Proposed step size: 0.0007673690 New energy: -10088.7416575924 LBFGS step = 0.000767369 Function value and RMS = -10088.7416575924 0.0005517161 after 6 LBFGS steps Proposed step size: 0.0003016632 New energy: -10088.7416576892 LBFGS step = 0.000301663 Function value and RMS = -10088.7416576892 0.0001979018 after 7 LBFGS steps Proposed step size: 0.0002410336 New energy: -10088.7416578727 LBFGS step = 0.000241034 Function value and RMS = -10088.7416578727 0.0001547204 after 8 LBFGS steps Proposed step size: 0.0004284391 New energy: -10088.7416578997 LBFGS step = 0.000428439 Function value and RMS = -10088.7416578997 0.0001924078 after 9 LBFGS steps Proposed step size: 0.0006278699 New energy: -10088.7416580990 LBFGS step = 0.000627870 Function value and RMS = -10088.7416580990 0.0002300494 after 10 LBFGS steps Proposed step size: 0.0015056566 New energy: -10088.7416580785 LBFGS step = 0.001505657 Function value and RMS = -10088.7416580785 0.0007081048 after 11 LBFGS steps Proposed step size: 0.0002737995 New energy: -10088.7416584613 LBFGS step = 0.000273799 Function value and RMS = -10088.7416584613 0.0001650483 after 12 LBFGS steps Proposed step size: 0.0000488699 New energy: -10088.7416584864 LBFGS step = 0.000048870 Function value and RMS = -10088.7416584864 0.0001461951 after 13 LBFGS steps Proposed step size: 0.0002547194 New energy: -10088.7416586420 LBFGS step = 0.000254719 Function value and RMS = -10088.7416586420 0.0001963277 after 14 LBFGS steps Proposed step size: 0.0006564708 New energy: -10088.7416588403 LBFGS step = 0.000656471 Function value and RMS = -10088.7416588403 0.0004358925 after 15 LBFGS steps Proposed step size: 0.0005656864 New energy: -10088.7416589316 LBFGS step = 0.000565686 Function value and RMS = -10088.7416589316 0.0002231199 after 16 LBFGS steps Proposed step size: 0.0006366246 New energy: -10088.7416590881 LBFGS step = 0.000636625 Function value and RMS = -10088.7416590881 0.0001678534 after 17 LBFGS steps Proposed step size: 0.0005979481 New energy: -10088.7416592864 LBFGS step = 0.000597948 Function value and RMS = -10088.7416592864 0.0001996667 after 18 LBFGS steps Proposed step size: 0.0009252994 New energy: -10088.7416594122 LBFGS step = 0.000925299 Function value and RMS = -10088.7416594122 0.0004106986 after 19 LBFGS steps Proposed step size: 0.0002291431 New energy: -10088.7416594876 LBFGS step = 0.000229143 Function value and RMS = -10088.7416594876 0.0001962449 after 20 LBFGS steps Proposed step size: 0.0000800623 New energy: -10088.7416596161 LBFGS step = 0.000080062 Function value and RMS = -10088.7416596161 0.0001602653 after 21 LBFGS steps Proposed step size: 0.0001967403 New energy: -10088.7416598164 LBFGS step = 0.000196740 Function value and RMS = -10088.7416598164 0.0001900772 after 22 LBFGS steps Proposed step size: 0.0006029565 New energy: -10088.7416599691 LBFGS step = 0.000602956 Function value and RMS = -10088.7416599691 0.0003165908 after 23 LBFGS steps Proposed step size: 0.0007734287 New energy: -10088.7416601172 LBFGS step = 0.000773429 Function value and RMS = -10088.7416601172 0.0002125802 after 24 LBFGS steps Proposed step size: 0.0003707965 New energy: -10088.7416602140 LBFGS step = 0.000370796 Function value and RMS = -10088.7416602140 0.0001601637 after 25 LBFGS steps Proposed step size: 0.0007297268 New energy: -10088.7416603677 LBFGS step = 0.000729727 Function value and RMS = -10088.7416603677 0.0002759354 after 26 LBFGS steps Proposed step size: 0.0005281228 New energy: -10088.7416604962 LBFGS step = 0.000528123 Function value and RMS = -10088.7416604962 0.0002725465 after 27 LBFGS steps Proposed step size: 0.0001584133 New energy: -10088.7416606061 LBFGS step = 0.000158413 Function value and RMS = -10088.7416606061 0.0001985536 after 28 LBFGS steps Proposed step size: 0.0005625228 New energy: -10088.7416608082 LBFGS step = 0.000562523 Function value and RMS = -10088.7416608082 0.0002266129 after 29 LBFGS steps Proposed step size: 0.0004036772 New energy: -10088.7416609023 LBFGS step = 0.000403677 Function value and RMS = -10088.7416609023 0.0003100603 after 30 LBFGS steps Proposed step size: 0.0000954829 New energy: -10088.7416609759 LBFGS step = 0.000095483 Function value and RMS = -10088.7416609759 0.0002116181 after 31 LBFGS steps Proposed step size: 0.0007030552 New energy: -10088.7416611863 LBFGS step = 0.000703055 Function value and RMS = -10088.7416611863 0.0001713900 after 32 LBFGS steps Proposed step size: 0.0003976206 New energy: -10088.7416612832 LBFGS step = 0.000397621 Function value and RMS = -10088.7416612832 0.0001823184 after 33 LBFGS steps Proposed step size: 0.0014645880 New energy: -10088.7416611668 LBFGS step = 0.001464588 Function value and RMS = -10088.7416611668 0.0009129753 after 34 LBFGS steps Proposed step size: 0.0000251994 New energy: -10088.7416616455 LBFGS step = 0.000025199 Function value and RMS = -10088.7416616455 0.0001911252 after 35 LBFGS steps Proposed step size: 0.0000117149 New energy: -10088.7416617069 LBFGS step = 0.000011715 Function value and RMS = -10088.7416617069 0.0001319485 after 36 LBFGS steps Proposed step size: 0.0003072288 New energy: -10088.7416618159 LBFGS step = 0.000307229 Function value and RMS = -10088.7416618159 0.0001628488 after 37 LBFGS steps Proposed step size: 0.0005386714 New energy: -10088.7416620143 LBFGS step = 0.000538671 Function value and RMS = -10088.7416620143 0.0002023718 after 38 LBFGS steps Proposed step size: 0.0015120443 New energy: -10088.7416619118 LBFGS step = 0.001512044 Function value and RMS = -10088.7416619118 0.0007000190 after 39 LBFGS steps Proposed step size: 0.0001177602 New energy: -10088.7416622238 LBFGS step = 0.000117760 Function value and RMS = -10088.7416622238 0.0001521167 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003168664 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001521 Beginning of optimization cycle 93. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.90041 -7.79669 -8.00413 -10088.741666173562 -10088.741666174494 -10088.741662223823 Predicted gradient component = 0.0000004657 Function value and RMS = -7.7966919312 0.0010979624 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0711560952 ,factor on device: 0.0711560952 ,G norm: 0.0711560952 Proposed step size: 0.0071156095 D,D2,D3,E+,E-,E = -7.90972 -7.79619 -8.02326 -10088.741666168906 -10088.741666188464 -10088.741662223823 Predicted gradient component = 0.0000097789 New energy: -7.7961855872 LBFGS step = 0.000506319 Function value and RMS = -7.7961855872 0.0332107038 after 1 LBFGS steps Eigenvalue % change = 0.006494766 Proposed step size: 0.000488357 D,D2,D3,E+,E-,E = -7.91810 -7.79669 -8.03952 -10088.741666175425 -10088.741666190326 -10088.741662223823 Predicted gradient component = 0.0000074506 New energy: -7.7966926042 LBFGS step = 0.000488357 Function value and RMS = -7.7966926042 0.0002387460 after 2 LBFGS steps Eigenvalue % change = 0.006502975 Proposed step size: 0.000003505 D,D2,D3,E+,E-,E = -7.93021 -7.79669 -8.06373 -10088.741666180082 -10088.741666197777 -10088.741662223823 Predicted gradient component = 0.0000088476 New energy: -7.7966926655 LBFGS step = 0.000003505 Function value and RMS = -7.7966926655 0.0002102235 after 3 LBFGS steps Eigenvalue % change = 0.000000787 Diagonal inverse Hessian elements = 0.0008366219 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796693 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796693 0.000000 0.500000 0.000320 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416622369 0.0001521167 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000209403 New energy: -10088.7416623626 LBFGS step = 0.000020940 Function value and RMS = -10088.7416623626 0.0001334212 after 1 LBFGS steps Proposed step size: 0.0003673101 New energy: -10088.7416625153 LBFGS step = 0.000367310 Function value and RMS = -10088.7416625153 0.0001802159 after 2 LBFGS steps Proposed step size: 0.0007708999 New energy: -10088.7416626047 LBFGS step = 0.000770900 Function value and RMS = -10088.7416626047 0.0003904799 after 3 LBFGS steps Proposed step size: 0.0004755477 New energy: -10088.7416627286 LBFGS step = 0.000475548 Function value and RMS = -10088.7416627286 0.0001994025 after 4 LBFGS steps Proposed step size: 0.0004236076 New energy: -10088.7416629568 LBFGS step = 0.000423608 Function value and RMS = -10088.7416629568 0.0001630028 after 5 LBFGS steps Proposed step size: 0.0005513784 New energy: -10088.7416630490 LBFGS step = 0.000551378 Function value and RMS = -10088.7416630490 0.0002081427 after 6 LBFGS steps Proposed step size: 0.0008651100 New energy: -10088.7416631067 LBFGS step = 0.000865110 Function value and RMS = -10088.7416631067 0.0003835283 after 7 LBFGS steps Proposed step size: 0.0002541077 New energy: -10088.7416632716 LBFGS step = 0.000254108 Function value and RMS = -10088.7416632716 0.0001993089 after 8 LBFGS steps Proposed step size: 0.0002177224 New energy: -10088.7416634057 LBFGS step = 0.000217722 Function value and RMS = -10088.7416634057 0.0001648187 after 9 LBFGS steps Proposed step size: 0.0002862703 New energy: -10088.7416635100 LBFGS step = 0.000286270 Function value and RMS = -10088.7416635100 0.0001907358 after 10 LBFGS steps Proposed step size: 0.0007417441 New energy: -10088.7416636739 LBFGS step = 0.000741744 Function value and RMS = -10088.7416636739 0.0003911226 after 11 LBFGS steps Proposed step size: 0.0005464613 New energy: -10088.7416639468 LBFGS step = 0.000546461 Function value and RMS = -10088.7416639468 0.0002014873 after 12 LBFGS steps Proposed step size: 0.0002818278 New energy: -10088.7416639188 LBFGS step = 0.000281828 Function value and RMS = -10088.7416639188 0.0001627964 after 13 LBFGS steps Proposed step size: 0.0004858226 New energy: -10088.7416641908 LBFGS step = 0.000485823 Function value and RMS = -10088.7416641908 0.0002009960 after 14 LBFGS steps Proposed step size: 0.0006890743 New energy: -10088.7416641805 LBFGS step = 0.000689074 Function value and RMS = -10088.7416641805 0.0003952272 after 15 LBFGS steps Proposed step size: 0.0001478779 New energy: -10088.7416644031 LBFGS step = 0.000147878 Function value and RMS = -10088.7416644031 0.0002039615 after 16 LBFGS steps Proposed step size: 0.0002859283 New energy: -10088.7416644376 LBFGS step = 0.000285928 Function value and RMS = -10088.7416644376 0.0001647540 after 17 LBFGS steps Proposed step size: 0.0003254083 New energy: -10088.7416645866 LBFGS step = 0.000325408 Function value and RMS = -10088.7416645866 0.0001918507 after 18 LBFGS steps Proposed step size: 0.0007841021 New energy: -10088.7416648567 LBFGS step = 0.000784102 Function value and RMS = -10088.7416648567 0.0003192833 after 19 LBFGS steps Proposed step size: 0.0010756885 New energy: -10088.7416650057 LBFGS step = 0.001075689 Function value and RMS = -10088.7416650057 0.0002765845 after 20 LBFGS steps Proposed step size: 0.0000399433 New energy: -10088.7416650672 LBFGS step = 0.000039943 Function value and RMS = -10088.7416650672 0.0001600707 after 21 LBFGS steps Proposed step size: 0.0001711859 New energy: -10088.7416651435 LBFGS step = 0.000171186 Function value and RMS = -10088.7416651435 0.0001948324 after 22 LBFGS steps Proposed step size: 0.0003944573 New energy: -10088.7416653065 LBFGS step = 0.000394457 Function value and RMS = -10088.7416653065 0.0002742739 after 23 LBFGS steps Proposed step size: 0.0007542281 New energy: -10088.7416655691 LBFGS step = 0.000754228 Function value and RMS = -10088.7416655691 0.0002188862 after 24 LBFGS steps Proposed step size: 0.0008922980 New energy: -10088.7416657815 LBFGS step = 0.000892298 Function value and RMS = -10088.7416657815 0.0002783500 after 25 LBFGS steps Proposed step size: 0.0010300920 New energy: -10088.7416660273 LBFGS step = 0.001030092 Function value and RMS = -10088.7416660273 0.0002844233 after 26 LBFGS steps Proposed step size: 0.0000342987 New energy: -10088.7416661158 LBFGS step = 0.000034299 Function value and RMS = -10088.7416661158 0.0001803733 after 27 LBFGS steps Proposed step size: 0.0000408547 New energy: -10088.7416661847 LBFGS step = 0.000040855 Function value and RMS = -10088.7416661847 0.0001827843 after 28 LBFGS steps Proposed step size: 0.0003755438 New energy: -10088.7416662863 LBFGS step = 0.000375544 Function value and RMS = -10088.7416662863 0.0002575543 after 29 LBFGS steps Proposed step size: 0.0007833595 New energy: -10088.7416664995 LBFGS step = 0.000783360 Function value and RMS = -10088.7416664995 0.0002609192 after 30 LBFGS steps Proposed step size: 0.0006244931 New energy: -10088.7416666672 LBFGS step = 0.000624493 Function value and RMS = -10088.7416666672 0.0002022311 after 31 LBFGS steps Proposed step size: 0.0008706759 New energy: -10088.7416668935 LBFGS step = 0.000870676 Function value and RMS = -10088.7416668935 0.0002190480 after 32 LBFGS steps Proposed step size: 0.0004523054 New energy: -10088.7416670686 LBFGS step = 0.000452305 Function value and RMS = -10088.7416670686 0.0002517347 after 33 LBFGS steps Proposed step size: 0.0003587077 New energy: -10088.7416671533 LBFGS step = 0.000358708 Function value and RMS = -10088.7416671533 0.0002136868 after 34 LBFGS steps Proposed step size: 0.0006597831 New energy: -10088.7416673433 LBFGS step = 0.000659783 Function value and RMS = -10088.7416673433 0.0003567411 after 35 LBFGS steps Proposed step size: 0.0001964208 New energy: -10088.7416674802 LBFGS step = 0.000196421 Function value and RMS = -10088.7416674802 0.0002148142 after 36 LBFGS steps Proposed step size: 0.0002757767 New energy: -10088.7416676711 LBFGS step = 0.000275777 Function value and RMS = -10088.7416676711 0.0002155112 after 37 LBFGS steps Proposed step size: 0.0007498162 New energy: -10088.7416678658 LBFGS step = 0.000749816 Function value and RMS = -10088.7416678658 0.0002641961 after 38 LBFGS steps Proposed step size: 0.0011335397 New energy: -10088.7416678965 LBFGS step = 0.001133540 Function value and RMS = -10088.7416678965 0.0005216638 after 39 LBFGS steps Proposed step size: 0.0000619196 New energy: -10088.7416681526 LBFGS step = 0.000061920 Function value and RMS = -10088.7416681526 0.0002104797 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003178405 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002105 Beginning of optimization cycle 94. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79983 -7.79713 -7.80253 -10088.741672018543 -10088.741672086529 -10088.741668152623 Predicted gradient component = 0.0000339933 Function value and RMS = -7.7971251838 0.0019444852 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1260170458 ,factor on device: 0.1260170458 ,G norm: 0.1260170458 Proposed step size: 0.0126017046 D,D2,D3,E+,E-,E = -7.79703 -7.79198 -7.80209 -10088.741672005504 -10088.741672096774 -10088.741668152623 Predicted gradient component = 0.0000456348 New energy: -7.7919750034 Function increased from -7.7971251838 to -7.7919750034 - reducing step size to 0.0001588030 D,D2,D3,E+,E-,E = -7.78586 -7.79709 -7.77462 -10088.741672034375 -10088.741672056727 -10088.741668152623 Predicted gradient component = 0.0000111759 New energy: -7.7970916924 LBFGS step = 0.000158803 Function value and RMS = -7.7970916924 0.0088699838 after 1 LBFGS steps Eigenvalue % change = 0.000429537 Proposed step size: 0.000127448 D,D2,D3,E+,E-,E = -7.81287 -7.79713 -7.82860 -10088.741672048345 -10088.741672069766 -10088.741668152623 Predicted gradient component = 0.0000107102 New energy: -7.7971272661 LBFGS step = 0.000127448 Function value and RMS = -7.7971272661 0.0003780144 after 2 LBFGS steps Eigenvalue % change = 0.000456242 Proposed step size: 0.000005499 D,D2,D3,E+,E-,E = -7.78493 -7.79713 -7.77272 -10088.741672007367 -10088.741672082804 -10088.741668152623 Predicted gradient component = 0.0000377186 New energy: -7.7971273942 LBFGS step = 0.000005499 Function value and RMS = -7.7971273942 0.0003177013 after 3 LBFGS steps Eigenvalue % change = 0.000001643 Proposed step size: 0.000043031 D,D2,D3,E+,E-,E = -7.76723 -7.79713 -7.73733 -10088.741671985015 -10088.741672087461 -10088.741668152623 Predicted gradient component = 0.0000512227 New energy: -7.7971278308 LBFGS step = 0.000043031 Function value and RMS = -7.7971278308 0.0003034816 after 4 LBFGS steps Eigenvalue % change = 0.000005600 Proposed step size: 0.000030949 D,D2,D3,E+,E-,E = -7.80262 -7.79713 -7.80811 -10088.741672002710 -10088.741672105156 -10088.741668152623 Predicted gradient component = 0.0000512227 New energy: -7.7971276598 LBFGS step = 0.000030949 Function value and RMS = -7.7971276598 0.0010186715 after 5 LBFGS steps Eigenvalue % change = 0.000002193 Proposed step size: 0.000013387 D,D2,D3,E+,E-,E = -7.78027 -7.79713 -7.76341 -10088.741672012024 -10088.741672073491 -10088.741668152623 Predicted gradient component = 0.0000307336 New energy: -7.7971279826 LBFGS step = 0.000013387 Function value and RMS = -7.7971279826 0.0002448796 after 6 LBFGS steps Eigenvalue % change = 0.000004140 Diagonal inverse Hessian elements = 0.0001688324 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797128 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797128 0.000000 0.500000 0.000102 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416681433 0.0002104797 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002022056 New energy: -10088.7416682579 LBFGS step = 0.000202206 Function value and RMS = -10088.7416682579 0.0001708685 after 1 LBFGS steps Proposed step size: 0.0004348333 New energy: -10088.7416683640 LBFGS step = 0.000434833 Function value and RMS = -10088.7416683640 0.0002373278 after 2 LBFGS steps Proposed step size: 0.0007471764 New energy: -10088.7416686891 LBFGS step = 0.000747176 Function value and RMS = -10088.7416686891 0.0002703770 after 3 LBFGS steps Proposed step size: 0.0018187461 New energy: -10088.7416683352 LBFGS step = 0.001818746 Function value and RMS = -10088.7416683352 0.0010254772 after 4 LBFGS steps Proposed step size: 0.0003180697 New energy: -10088.7416690458 LBFGS step = 0.000318070 Function value and RMS = -10088.7416690458 0.0002182476 after 5 LBFGS steps Proposed step size: 0.0000442955 New energy: -10088.7416691193 LBFGS step = 0.000044295 Function value and RMS = -10088.7416691193 0.0001529862 after 6 LBFGS steps Proposed step size: 0.0004427089 New energy: -10088.7416692805 LBFGS step = 0.000442709 Function value and RMS = -10088.7416692805 0.0002081785 after 7 LBFGS steps Proposed step size: 0.0005862189 New energy: -10088.7416694323 LBFGS step = 0.000586219 Function value and RMS = -10088.7416694323 0.0002333181 after 8 LBFGS steps Proposed step size: 0.0019361995 New energy: -10088.7416691482 LBFGS step = 0.001936199 Function value and RMS = -10088.7416691482 0.0010040506 after 9 LBFGS steps Proposed step size: 0.0005079576 New energy: -10088.7416697731 LBFGS step = 0.000507958 Function value and RMS = -10088.7416697731 0.0001885253 after 10 LBFGS steps Proposed step size: 0.0000212163 New energy: -10088.7416698840 LBFGS step = 0.000021216 Function value and RMS = -10088.7416698840 0.0001460991 after 11 LBFGS steps Proposed step size: 0.0003954849 New energy: -10088.7416700162 LBFGS step = 0.000395485 Function value and RMS = -10088.7416700162 0.0001990074 after 12 LBFGS steps Proposed step size: 0.0006081755 New energy: -10088.7416702118 LBFGS step = 0.000608176 Function value and RMS = -10088.7416702118 0.0002558060 after 13 LBFGS steps Proposed step size: 0.0017071258 New energy: -10088.7416702332 LBFGS step = 0.001707126 Function value and RMS = -10088.7416702332 0.0005801971 after 14 LBFGS steps Proposed step size: 0.0000858628 New energy: -10088.7416705415 LBFGS step = 0.000085863 Function value and RMS = -10088.7416705415 0.0001811403 after 15 LBFGS steps Proposed step size: 0.0000744443 New energy: -10088.7416706737 LBFGS step = 0.000074444 Function value and RMS = -10088.7416706737 0.0001729079 after 16 LBFGS steps Proposed step size: 0.0004444824 New energy: -10088.7416708255 LBFGS step = 0.000444482 Function value and RMS = -10088.7416708255 0.0002297177 after 17 LBFGS steps Proposed step size: 0.0009467908 New energy: -10088.7416710937 LBFGS step = 0.000946791 Function value and RMS = -10088.7416710937 0.0005210697 after 18 LBFGS steps Proposed step size: 0.0005748290 New energy: -10088.7416712288 LBFGS step = 0.000574829 Function value and RMS = -10088.7416712288 0.0002385734 after 19 LBFGS steps Proposed step size: 0.0004872460 New energy: -10088.7416714188 LBFGS step = 0.000487246 Function value and RMS = -10088.7416714188 0.0001794300 after 20 LBFGS steps Proposed step size: 0.0005450229 New energy: -10088.7416714933 LBFGS step = 0.000545023 Function value and RMS = -10088.7416714933 0.0002237266 after 21 LBFGS steps Proposed step size: 0.0008636562 New energy: -10088.7416717671 LBFGS step = 0.000863656 Function value and RMS = -10088.7416717671 0.0003081370 after 22 LBFGS steps Proposed step size: 0.0013719845 New energy: -10088.7416719403 LBFGS step = 0.001371984 Function value and RMS = -10088.7416719403 0.0004160651 after 23 LBFGS steps Proposed step size: 0.0001201997 New energy: -10088.7416721918 LBFGS step = 0.000120200 Function value and RMS = -10088.7416721918 0.0002001085 after 24 LBFGS steps Proposed step size: 0.0000657141 New energy: -10088.7416723575 LBFGS step = 0.000065714 Function value and RMS = -10088.7416723575 0.0002134986 after 25 LBFGS steps Proposed step size: 0.0003133978 New energy: -10088.7416725205 LBFGS step = 0.000313398 Function value and RMS = -10088.7416725205 0.0002555039 after 26 LBFGS steps Proposed step size: 0.0011975232 New energy: -10088.7416726686 LBFGS step = 0.001197523 Function value and RMS = -10088.7416726686 0.0005608927 after 27 LBFGS steps Proposed step size: 0.0005700650 New energy: -10088.7416729899 LBFGS step = 0.000570065 Function value and RMS = -10088.7416729899 0.0002214721 after 28 LBFGS steps Proposed step size: 0.0004295200 New energy: -10088.7416730579 LBFGS step = 0.000429520 Function value and RMS = -10088.7416730579 0.0001847929 after 29 LBFGS steps Proposed step size: 0.0006428983 New energy: -10088.7416732265 LBFGS step = 0.000642898 Function value and RMS = -10088.7416732265 0.0002260511 after 30 LBFGS steps Proposed step size: 0.0008734331 New energy: -10088.7416733978 LBFGS step = 0.000873433 Function value and RMS = -10088.7416733978 0.0003094337 after 31 LBFGS steps Proposed step size: 0.0013796343 New energy: -10088.7416736139 LBFGS step = 0.001379634 Function value and RMS = -10088.7416736139 0.0003506908 after 32 LBFGS steps Proposed step size: 0.0001293865 New energy: -10088.7416739268 LBFGS step = 0.000129386 Function value and RMS = -10088.7416739268 0.0002039995 after 33 LBFGS steps Proposed step size: 0.0000452202 New energy: -10088.7416740060 LBFGS step = 0.000045220 Function value and RMS = -10088.7416740060 0.0002212549 after 34 LBFGS steps Proposed step size: 0.0003504315 New energy: -10088.7416741811 LBFGS step = 0.000350432 Function value and RMS = -10088.7416741811 0.0002568891 after 35 LBFGS steps Proposed step size: 0.0012236845 New energy: -10088.7416743636 LBFGS step = 0.001223685 Function value and RMS = -10088.7416743636 0.0004004756 after 36 LBFGS steps Proposed step size: 0.0006881688 New energy: -10088.7416745629 LBFGS step = 0.000688169 Function value and RMS = -10088.7416745629 0.0002310111 after 37 LBFGS steps Proposed step size: 0.0003982592 New energy: -10088.7416747399 LBFGS step = 0.000398259 Function value and RMS = -10088.7416747399 0.0001992108 after 38 LBFGS steps Proposed step size: 0.0006453211 New energy: -10088.7416748349 LBFGS step = 0.000645321 Function value and RMS = -10088.7416748349 0.0002223798 after 39 LBFGS steps Proposed step size: 0.0009673399 New energy: -10088.7416750342 LBFGS step = 0.000967340 Function value and RMS = -10088.7416750342 0.0005047990 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004938426 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0005048 Beginning of optimization cycle 95. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79890 -7.79691 -7.80088 -10088.741678909399 -10088.741678957827 -10088.741675034165 Predicted gradient component = 0.0000242144 Function value and RMS = -7.7969099886 0.0037277899 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.2415883952 ,factor on device: 0.2415883952 ,G norm: 0.2415883952 Proposed step size: 0.0241588395 D,D2,D3,E+,E-,E = -7.74115 -7.72090 -7.76141 -10088.741678916849 -10088.741678892635 -10088.741675034165 Predicted gradient component = -0.0000121072 New energy: -7.7208969667 Function increased from -7.7969099886 to -7.7208969667 - reducing step size to 0.0005836495 D,D2,D3,E+,E-,E = -7.78027 -7.79628 -7.76426 -10088.741678916849 -10088.741678931750 -10088.741675034165 Predicted gradient component = 0.0000074506 New energy: -7.7962767278 LBFGS step = 0.000583650 Function value and RMS = -7.7962767278 0.0375816722 after 1 LBFGS steps Eigenvalue % change = 0.008122606 Proposed step size: 0.000529683 D,D2,D3,E+,E-,E = -7.78679 -7.79692 -7.77666 -10088.741678901017 -10088.741678954102 -10088.741675034165 Predicted gradient component = 0.0000265427 New energy: -7.7969165506 LBFGS step = 0.000529683 Function value and RMS = -7.7969165506 0.0002942231 after 2 LBFGS steps Eigenvalue % change = 0.008206100 Proposed step size: 0.000004141 D,D2,D3,E+,E-,E = -7.80355 -7.79692 -7.81019 -10088.741678920574 -10088.741678951308 -10088.741675034165 Predicted gradient component = 0.0000153668 New energy: -7.7969166191 LBFGS step = 0.000004141 Function value and RMS = -7.7969166191 0.0002501531 after 3 LBFGS steps Eigenvalue % change = 0.000000879 Diagonal inverse Hessian elements = 0.0004890366 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.796917 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796917 0.000000 0.500000 0.000024 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416750425 0.0005047990 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004113515 New energy: -10088.7416752726 LBFGS step = 0.000411352 Function value and RMS = -10088.7416752726 0.0002581228 after 1 LBFGS steps Proposed step size: 0.0002841870 New energy: -10088.7416754542 LBFGS step = 0.000284187 Function value and RMS = -10088.7416754542 0.0001918150 after 2 LBFGS steps Proposed step size: 0.0003219742 New energy: -10088.7416755753 LBFGS step = 0.000321974 Function value and RMS = -10088.7416755753 0.0002331220 after 3 LBFGS steps Proposed step size: 0.0009334379 New energy: -10088.7416757457 LBFGS step = 0.000933438 Function value and RMS = -10088.7416757457 0.0003908696 after 4 LBFGS steps Proposed step size: 0.0010613074 New energy: -10088.7416760530 LBFGS step = 0.001061307 Function value and RMS = -10088.7416760530 0.0002750915 after 5 LBFGS steps Proposed step size: 0.0004921394 New energy: -10088.7416762868 LBFGS step = 0.000492139 Function value and RMS = -10088.7416762868 0.0001957225 after 6 LBFGS steps Proposed step size: 0.0008615127 New energy: -10088.7416764870 LBFGS step = 0.000861513 Function value and RMS = -10088.7416764870 0.0002887062 after 7 LBFGS steps Proposed step size: 0.0006075103 New energy: -10088.7416766239 LBFGS step = 0.000607510 Function value and RMS = -10088.7416766239 0.0003661429 after 8 LBFGS steps Proposed step size: 0.0003086761 New energy: -10088.7416768130 LBFGS step = 0.000308676 Function value and RMS = -10088.7416768130 0.0002694911 after 9 LBFGS steps Proposed step size: 0.0010009784 New energy: -10088.7416771259 LBFGS step = 0.001000978 Function value and RMS = -10088.7416771259 0.0002734767 after 10 LBFGS steps Proposed step size: 0.0005445975 New energy: -10088.7416772638 LBFGS step = 0.000544598 Function value and RMS = -10088.7416772638 0.0003289052 after 11 LBFGS steps Proposed step size: 0.0003174438 New energy: -10088.7416774035 LBFGS step = 0.000317444 Function value and RMS = -10088.7416774035 0.0002773187 after 12 LBFGS steps Proposed step size: 0.0018504497 New energy: -10088.7416778579 LBFGS step = 0.001850450 Function value and RMS = -10088.7416778579 0.0004800143 after 13 LBFGS steps Proposed step size: 0.0005590939 New energy: -10088.7416779045 LBFGS step = 0.000559094 Function value and RMS = -10088.7416779045 0.0004286129 after 14 LBFGS steps Proposed step size: 0.0002264282 New energy: -10088.7416781178 LBFGS step = 0.000226428 Function value and RMS = -10088.7416781178 0.0002215900 after 15 LBFGS steps Proposed step size: 0.0000964145 New energy: -10088.7416782714 LBFGS step = 0.000096415 Function value and RMS = -10088.7416782714 0.0001525200 after 16 LBFGS steps Proposed step size: 0.0005823621 New energy: -10088.7416785350 LBFGS step = 0.000582362 Function value and RMS = -10088.7416785350 0.0002393110 after 17 LBFGS steps Proposed step size: 0.0008818468 New energy: -10088.7416787287 LBFGS step = 0.000881847 Function value and RMS = -10088.7416787287 0.0002666796 after 18 LBFGS steps Proposed step size: 0.0024615796 New energy: -10088.7416782165 LBFGS step = 0.002461580 Function value and RMS = -10088.7416782165 0.0012099341 after 19 LBFGS steps Proposed step size: 0.0005196079 New energy: -10088.7416791413 LBFGS step = 0.000519608 Function value and RMS = -10088.7416791413 0.0002089532 after 20 LBFGS steps Proposed step size: 0.0000491897 New energy: -10088.7416793387 LBFGS step = 0.000049190 Function value and RMS = -10088.7416793387 0.0001630979 after 21 LBFGS steps Proposed step size: 0.0005619267 New energy: -10088.7416795790 LBFGS step = 0.000561927 Function value and RMS = -10088.7416795790 0.0002271350 after 22 LBFGS steps Proposed step size: 0.0007707545 New energy: -10088.7416797699 LBFGS step = 0.000770754 Function value and RMS = -10088.7416797699 0.0003821338 after 23 LBFGS steps Proposed step size: 0.0011572746 New energy: -10088.7416800251 LBFGS step = 0.001157275 Function value and RMS = -10088.7416800251 0.0002390915 after 24 LBFGS steps Proposed step size: 0.0006245360 New energy: -10088.7416802989 LBFGS step = 0.000624536 Function value and RMS = -10088.7416802989 0.0001935661 after 25 LBFGS steps Proposed step size: 0.0010162505 New energy: -10088.7416805029 LBFGS step = 0.001016251 Function value and RMS = -10088.7416805029 0.0004444074 after 26 LBFGS steps Proposed step size: 0.0003982232 New energy: -10088.7416806435 LBFGS step = 0.000398223 Function value and RMS = -10088.7416806435 0.0002596271 after 27 LBFGS steps Proposed step size: 0.0002313754 New energy: -10088.7416808698 LBFGS step = 0.000231375 Function value and RMS = -10088.7416808698 0.0002248927 after 28 LBFGS steps Proposed step size: 0.0008832827 New energy: -10088.7416811371 LBFGS step = 0.000883283 Function value and RMS = -10088.7416811371 0.0002539548 after 29 LBFGS steps Proposed step size: 0.0009689216 New energy: -10088.7416812368 LBFGS step = 0.000968922 Function value and RMS = -10088.7416812368 0.0004458100 after 30 LBFGS steps Proposed step size: 0.0004984782 New energy: -10088.7416815143 LBFGS step = 0.000498478 Function value and RMS = -10088.7416815143 0.0002636085 after 31 LBFGS steps Proposed step size: 0.0007647430 New energy: -10088.7416816512 LBFGS step = 0.000764743 Function value and RMS = -10088.7416816512 0.0001967256 after 32 LBFGS steps Proposed step size: 0.0005022831 New energy: -10088.7416817788 LBFGS step = 0.000502283 Function value and RMS = -10088.7416817788 0.0002352751 after 33 LBFGS steps Proposed step size: 0.0011637633 New energy: -10088.7416820731 LBFGS step = 0.001163763 Function value and RMS = -10088.7416820731 0.0004455962 after 34 LBFGS steps Proposed step size: 0.0003665800 New energy: -10088.7416822417 LBFGS step = 0.000366580 Function value and RMS = -10088.7416822417 0.0002177970 after 35 LBFGS steps Proposed step size: 0.0002587128 New energy: -10088.7416824289 LBFGS step = 0.000258713 Function value and RMS = -10088.7416824289 0.0002001701 after 36 LBFGS steps Proposed step size: 0.0005198453 New energy: -10088.7416825844 LBFGS step = 0.000519845 Function value and RMS = -10088.7416825844 0.0002295760 after 37 LBFGS steps Proposed step size: 0.0010603722 New energy: -10088.7416826338 LBFGS step = 0.001060372 Function value and RMS = -10088.7416826338 0.0005266536 after 38 LBFGS steps Proposed step size: 0.0003672845 New energy: -10088.7416829150 LBFGS step = 0.000367285 Function value and RMS = -10088.7416829150 0.0002254578 after 39 LBFGS steps Proposed step size: 0.0003831369 New energy: -10088.7416830817 LBFGS step = 0.000383137 Function value and RMS = -10088.7416830817 0.0001801741 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005855900 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001802 Beginning of optimization cycle 96. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83335 -7.79723 -7.86948 -10088.741687027737 -10088.741686969064 -10088.741683081724 Predicted gradient component = -0.0000293367 Function value and RMS = -7.7972273902 0.0010803137 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0700123280 ,factor on device: 0.0700123280 ,G norm: 0.0700123280 Proposed step size: 0.0070012328 D,D2,D3,E+,E-,E = -7.81659 -7.79681 -7.83637 -10088.741686986759 -10088.741686993279 -10088.741683081724 Predicted gradient component = 0.0000032596 New energy: -7.7968142676 LBFGS step = 0.000490173 Function value and RMS = -7.7968142676 0.0295255254 after 1 LBFGS steps Eigenvalue % change = 0.005298608 Proposed step size: 0.000468637 D,D2,D3,E+,E-,E = -7.83335 -7.79723 -7.86948 -10088.741687001660 -10088.741686995141 -10088.741683081724 Predicted gradient component = -0.0000032596 New energy: -7.7972281956 LBFGS step = 0.000468637 Function value and RMS = -7.7972281956 0.0003532279 after 2 LBFGS steps Eigenvalue % change = 0.005308655 Proposed step size: 0.000005592 D,D2,D3,E+,E-,E = -7.84639 -7.79723 -7.89556 -10088.741687019356 -10088.741686990485 -10088.741683081724 Predicted gradient component = -0.0000144355 New energy: -7.7972283198 LBFGS step = 0.000005592 Function value and RMS = -7.7972283198 0.0003065037 after 3 LBFGS steps Eigenvalue % change = 0.000001594 Proposed step size: 0.000056472 D,D2,D3,E+,E-,E = -7.83522 -7.79723 -7.87320 -10088.741687002592 -10088.741686996073 -10088.741683081724 Predicted gradient component = -0.0000032596 New energy: -7.7972288697 LBFGS step = 0.000056472 Function value and RMS = -7.7972288697 0.0004400385 after 4 LBFGS steps Eigenvalue % change = 0.000007052 Proposed step size: 0.000051763 D,D2,D3,E+,E-,E = -7.82777 -7.79723 -7.85830 -10088.741687014699 -10088.741686976515 -10088.741683081724 Predicted gradient component = -0.0000190921 New energy: -7.7972284124 LBFGS step = 0.000051763 Function value and RMS = -7.7972284124 0.0015733229 after 5 LBFGS steps Eigenvalue % change = 0.000005865 Proposed step size: 0.000025440 D,D2,D3,E+,E-,E = -7.85105 -7.79723 -7.90487 -10088.741687001660 -10088.741687012836 -10088.741683081724 Predicted gradient component = 0.0000055879 New energy: -7.7972290815 LBFGS step = 0.000025440 Function value and RMS = -7.7972290815 0.0003251735 after 6 LBFGS steps Eigenvalue % change = 0.000008581 Proposed step size: 0.000006866 D,D2,D3,E+,E-,E = -7.85850 -7.79723 -7.91977 -10088.741687009111 -10088.741687012836 -10088.741683081724 Predicted gradient component = 0.0000018626 New energy: -7.7972291571 LBFGS step = 0.000006866 Function value and RMS = -7.7972291571 0.0002478619 after 7 LBFGS steps Eigenvalue % change = 0.000000970 Diagonal inverse Hessian elements = 0.0002708573 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.797229 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797229 0.000000 0.500000 0.000348 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416830771 0.0001801741 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005078919 New energy: -10088.7416831469 LBFGS step = 0.000507892 Function value and RMS = -10088.7416831469 0.0002162131 after 1 LBFGS steps Proposed step size: 0.0008117431 New energy: -10088.7416834654 LBFGS step = 0.000811743 Function value and RMS = -10088.7416834654 0.0002456331 after 2 LBFGS steps Proposed step size: 0.0021129407 New energy: -10088.7416831246 LBFGS step = 0.002112941 Function value and RMS = -10088.7416831246 0.0010500761 after 3 LBFGS steps Proposed step size: 0.0005254981 New energy: -10088.7416838231 LBFGS step = 0.000525498 Function value and RMS = -10088.7416838231 0.0001954895 after 4 LBFGS steps Proposed step size: 0.0000162477 New energy: -10088.7416839283 LBFGS step = 0.000016248 Function value and RMS = -10088.7416839283 0.0001559737 after 5 LBFGS steps Proposed step size: 0.0004488601 New energy: -10088.7416841360 LBFGS step = 0.000448860 Function value and RMS = -10088.7416841360 0.0002060066 after 6 LBFGS steps Proposed step size: 0.0008138838 New energy: -10088.7416842943 LBFGS step = 0.000813884 Function value and RMS = -10088.7416842943 0.0003710839 after 7 LBFGS steps Proposed step size: 0.0010312766 New energy: -10088.7416845672 LBFGS step = 0.001031277 Function value and RMS = -10088.7416845672 0.0002310293 after 8 LBFGS steps Proposed step size: 0.0006933006 New energy: -10088.7416847330 LBFGS step = 0.000693301 Function value and RMS = -10088.7416847330 0.0001814470 after 9 LBFGS steps Proposed step size: 0.0009724846 New energy: -10088.7416848149 LBFGS step = 0.000972485 Function value and RMS = -10088.7416848149 0.0003258002 after 10 LBFGS steps Proposed step size: 0.0003877348 New energy: -10088.7416849667 LBFGS step = 0.000387735 Function value and RMS = -10088.7416849667 0.0002439845 after 11 LBFGS steps Proposed step size: 0.0002977371 New energy: -10088.7416852219 LBFGS step = 0.000297737 Function value and RMS = -10088.7416852219 0.0002249295 after 12 LBFGS steps Proposed step size: 0.0006807364 New energy: -10088.7416854268 LBFGS step = 0.000680736 Function value and RMS = -10088.7416854268 0.0002630786 after 13 LBFGS steps Proposed step size: 0.0009641805 New energy: -10088.7416855190 LBFGS step = 0.000964180 Function value and RMS = -10088.7416855190 0.0004529110 after 14 LBFGS steps Proposed step size: 0.0000872163 New energy: -10088.7416857146 LBFGS step = 0.000087216 Function value and RMS = -10088.7416857146 0.0002178557 after 15 LBFGS steps Proposed step size: 0.0003708396 New energy: -10088.7416858552 LBFGS step = 0.000370840 Function value and RMS = -10088.7416858552 0.0001855522 after 16 LBFGS steps Proposed step size: 0.0006001585 New energy: -10088.7416859884 LBFGS step = 0.000600158 Function value and RMS = -10088.7416859884 0.0002208293 after 17 LBFGS steps Proposed step size: 0.0009283700 New energy: -10088.7416862436 LBFGS step = 0.000928370 Function value and RMS = -10088.7416862436 0.0002456643 after 18 LBFGS steps Proposed step size: 0.0022937191 New energy: -10088.7416859204 LBFGS step = 0.002293719 Function value and RMS = -10088.7416859204 0.0009803218 after 19 LBFGS steps Proposed step size: 0.0007480209 New energy: -10088.7416865397 LBFGS step = 0.000748021 Function value and RMS = -10088.7416865397 0.0001802527 after 20 LBFGS steps Proposed step size: 0.0000532625 New energy: -10088.7416865602 LBFGS step = 0.000053262 Function value and RMS = -10088.7416865602 0.0001513327 after 21 LBFGS steps Proposed step size: 0.0003491105 New energy: -10088.7416867856 LBFGS step = 0.000349111 Function value and RMS = -10088.7416867856 0.0002023314 after 22 LBFGS steps Proposed step size: 0.0007882973 New energy: -10088.7416870249 LBFGS step = 0.000788297 Function value and RMS = -10088.7416870249 0.0003366099 after 23 LBFGS steps Proposed step size: 0.0013596767 New energy: -10088.7416872317 LBFGS step = 0.001359677 Function value and RMS = -10088.7416872317 0.0002645859 after 24 LBFGS steps Proposed step size: 0.0005949755 New energy: -10088.7416874543 LBFGS step = 0.000594976 Function value and RMS = -10088.7416874543 0.0001854183 after 25 LBFGS steps Proposed step size: 0.0009940253 New energy: -10088.7416876145 LBFGS step = 0.000994025 Function value and RMS = -10088.7416876145 0.0002785361 after 26 LBFGS steps Proposed step size: 0.0005995081 New energy: -10088.7416877691 LBFGS step = 0.000599508 Function value and RMS = -10088.7416877691 0.0003381454 after 27 LBFGS steps Proposed step size: 0.0002337237 New energy: -10088.7416878985 LBFGS step = 0.000233724 Function value and RMS = -10088.7416878985 0.0002472688 after 28 LBFGS steps Proposed step size: 0.0008567670 New energy: -10088.7416881546 LBFGS step = 0.000856767 Function value and RMS = -10088.7416881546 0.0002380191 after 29 LBFGS steps Proposed step size: 0.0005750417 New energy: -10088.7416883027 LBFGS step = 0.000575042 Function value and RMS = -10088.7416883027 0.0003451799 after 30 LBFGS steps Proposed step size: 0.0003497270 New energy: -10088.7416885216 LBFGS step = 0.000349727 Function value and RMS = -10088.7416885216 0.0002588134 after 31 LBFGS steps Proposed step size: 0.0013614210 New energy: -10088.7416888475 LBFGS step = 0.001361421 Function value and RMS = -10088.7416888475 0.0002048692 after 32 LBFGS steps Proposed step size: 0.0005966925 New energy: -10088.7416889071 LBFGS step = 0.000596692 Function value and RMS = -10088.7416889071 0.0003341644 after 33 LBFGS steps Proposed step size: 0.0004597168 New energy: -10088.7416890552 LBFGS step = 0.000459717 Function value and RMS = -10088.7416890552 0.0002534494 after 34 LBFGS steps Proposed step size: 0.0010308784 New energy: -10088.7416893765 LBFGS step = 0.001030878 Function value and RMS = -10088.7416893765 0.0002348317 after 35 LBFGS steps Proposed step size: 0.0007151316 New energy: -10088.7416895013 LBFGS step = 0.000715132 Function value and RMS = -10088.7416895013 0.0004287839 after 36 LBFGS steps Proposed step size: 0.0000194307 New energy: -10088.7416895702 LBFGS step = 0.000019431 Function value and RMS = -10088.7416895702 0.0002240230 after 37 LBFGS steps Proposed step size: 0.0002285572 New energy: -10088.7416897947 LBFGS step = 0.000228557 Function value and RMS = -10088.7416897947 0.0001882020 after 38 LBFGS steps Proposed step size: 0.0005839781 New energy: -10088.7416899223 LBFGS step = 0.000583978 Function value and RMS = -10088.7416899223 0.0002458243 after 39 LBFGS steps Proposed step size: 0.0009986487 New energy: -10088.7416901495 LBFGS step = 0.000998649 Function value and RMS = -10088.7416901495 0.0002504114 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0043222415 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002504 Beginning of optimization cycle 97. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85384 -7.79747 -7.91021 -10088.741694058292 -10088.741694094613 -10088.741690149531 Predicted gradient component = 0.0000181608 Function value and RMS = -7.7974717804 0.0007774646 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0503854630 ,factor on device: 0.0503854630 ,G norm: 0.0503854630 Proposed step size: 0.0050385463 D,D2,D3,E+,E-,E = -7.81752 -7.79735 -7.83769 -10088.741694035009 -10088.741694081575 -10088.741690149531 Predicted gradient component = 0.0000232831 New energy: -7.7973502052 LBFGS step = 0.000253869 Function value and RMS = -7.7973502052 0.0162041291 after 1 LBFGS steps Eigenvalue % change = 0.001559186 Proposed step size: 0.000240938 D,D2,D3,E+,E-,E = -7.82963 -7.79747 -7.86179 -10088.741694036871 -10088.741694091819 -10088.741690149531 Predicted gradient component = 0.0000274740 New energy: -7.7974720941 LBFGS step = 0.000240938 Function value and RMS = -7.7974720941 0.0001711022 after 2 LBFGS steps Eigenvalue % change = 0.001563184 Proposed step size: 0.000002536 D,D2,D3,E+,E-,E = -7.84267 -7.79747 -7.88786 -10088.741694045253 -10088.741694096476 -10088.741690149531 Predicted gradient component = 0.0000256114 New energy: -7.7974721286 LBFGS step = 0.000002536 Function value and RMS = -7.7974721286 0.0001578951 after 3 LBFGS steps Eigenvalue % change = 0.000000443 Diagonal inverse Hessian elements = 0.0004856743 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797472 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797472 0.000000 0.500000 0.000049 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416901942 0.0002504114 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0021095470 New energy: -10088.7416896587 LBFGS step = 0.002109547 Function value and RMS = -10088.7416896587 0.0012253185 after 1 LBFGS steps Proposed step size: 0.0003205379 New energy: -10088.7416904392 LBFGS step = 0.000320538 Function value and RMS = -10088.7416904392 0.0002130092 after 2 LBFGS steps Proposed step size: 0.0000675489 New energy: -10088.7416905835 LBFGS step = 0.000067549 Function value and RMS = -10088.7416905835 0.0001459787 after 3 LBFGS steps Proposed step size: 0.0005488956 New energy: -10088.7416908126 LBFGS step = 0.000548896 Function value and RMS = -10088.7416908126 0.0001810978 after 4 LBFGS steps Proposed step size: 0.0007009205 New energy: -10088.7416910250 LBFGS step = 0.000700920 Function value and RMS = -10088.7416910250 0.0002211487 after 5 LBFGS steps Proposed step size: 0.0018333621 New energy: -10088.7416910026 LBFGS step = 0.001833362 Function value and RMS = -10088.7416910026 0.0005776898 after 6 LBFGS steps Proposed step size: 0.0002397903 New energy: -10088.7416913426 LBFGS step = 0.000239790 Function value and RMS = -10088.7416913426 0.0001630757 after 7 LBFGS steps Proposed step size: 0.0000280498 New energy: -10088.7416914059 LBFGS step = 0.000028050 Function value and RMS = -10088.7416914059 0.0001555016 after 8 LBFGS steps Proposed step size: 0.0002655169 New energy: -10088.7416915819 LBFGS step = 0.000265517 Function value and RMS = -10088.7416915819 0.0002205285 after 9 LBFGS steps Proposed step size: 0.0009313061 New energy: -10088.7416916750 LBFGS step = 0.000931306 Function value and RMS = -10088.7416916750 0.0005539430 after 10 LBFGS steps Proposed step size: 0.0001720406 New energy: -10088.7416918585 LBFGS step = 0.000172041 Function value and RMS = -10088.7416918585 0.0001907139 after 11 LBFGS steps Proposed step size: 0.0003316300 New energy: -10088.7416919628 LBFGS step = 0.000331630 Function value and RMS = -10088.7416919628 0.0001457986 after 12 LBFGS steps Proposed step size: 0.0005549563 New energy: -10088.7416920187 LBFGS step = 0.000554956 Function value and RMS = -10088.7416920187 0.0001828046 after 13 LBFGS steps Proposed step size: 0.0008168487 New energy: -10088.7416922031 LBFGS step = 0.000816849 Function value and RMS = -10088.7416922031 0.0002620962 after 14 LBFGS steps Proposed step size: 0.0013819714 New energy: -10088.7416922944 LBFGS step = 0.001381971 Function value and RMS = -10088.7416922944 0.0003748176 after 15 LBFGS steps Proposed step size: 0.0001668666 New energy: -10088.7416924834 LBFGS step = 0.000166867 Function value and RMS = -10088.7416924834 0.0001652508 after 16 LBFGS steps Proposed step size: 0.0001298430 New energy: -10088.7416926520 LBFGS step = 0.000129843 Function value and RMS = -10088.7416926520 0.0001812049 after 17 LBFGS steps Proposed step size: 0.0001794859 New energy: -10088.7416927628 LBFGS step = 0.000179486 Function value and RMS = -10088.7416927628 0.0002137940 after 18 LBFGS steps Proposed step size: 0.0009495887 New energy: -10088.7416928681 LBFGS step = 0.000949589 Function value and RMS = -10088.7416928681 0.0005027219 after 19 LBFGS steps Proposed step size: 0.0007317532 New energy: -10088.7416931298 LBFGS step = 0.000731753 Function value and RMS = -10088.7416931298 0.0002003430 after 20 LBFGS steps Proposed step size: 0.0005015558 New energy: -10088.7416931745 LBFGS step = 0.000501556 Function value and RMS = -10088.7416931745 0.0001576059 after 21 LBFGS steps Proposed step size: 0.0008226338 New energy: -10088.7416933207 LBFGS step = 0.000822634 Function value and RMS = -10088.7416933207 0.0002028168 after 22 LBFGS steps Proposed step size: 0.0008209746 New energy: -10088.7416934706 LBFGS step = 0.000820975 Function value and RMS = -10088.7416934706 0.0003316108 after 23 LBFGS steps Proposed step size: 0.0006134813 New energy: -10088.7416936988 LBFGS step = 0.000613481 Function value and RMS = -10088.7416936988 0.0002066584 after 24 LBFGS steps Proposed step size: 0.0002017008 New energy: -10088.7416937789 LBFGS step = 0.000201701 Function value and RMS = -10088.7416937789 0.0001603362 after 25 LBFGS steps Proposed step size: 0.0001959408 New energy: -10088.7416939139 LBFGS step = 0.000195941 Function value and RMS = -10088.7416939139 0.0002759142 after 26 LBFGS steps Proposed step size: 0.0001867542 New energy: -10088.7416940583 LBFGS step = 0.000186754 Function value and RMS = -10088.7416940583 0.0002067155 after 27 LBFGS steps Proposed step size: 0.0005069253 New energy: -10088.7416941635 LBFGS step = 0.000506925 Function value and RMS = -10088.7416941635 0.0001946310 after 28 LBFGS steps Proposed step size: 0.0009220683 New energy: -10088.7416943330 LBFGS step = 0.000922068 Function value and RMS = -10088.7416943330 0.0002540227 after 29 LBFGS steps Proposed step size: 0.0010384249 New energy: -10088.7416944494 LBFGS step = 0.001038425 Function value and RMS = -10088.7416944494 0.0002916429 after 30 LBFGS steps Proposed step size: 0.0001844184 New energy: -10088.7416946040 LBFGS step = 0.000184418 Function value and RMS = -10088.7416946040 0.0001819613 after 31 LBFGS steps Proposed step size: 0.0003126538 New energy: -10088.7416947521 LBFGS step = 0.000312654 Function value and RMS = -10088.7416947521 0.0001842516 after 32 LBFGS steps Proposed step size: 0.0002932980 New energy: -10088.7416948220 LBFGS step = 0.000293298 Function value and RMS = -10088.7416948220 0.0002202412 after 33 LBFGS steps Proposed step size: 0.0007712216 New energy: -10088.7416950613 LBFGS step = 0.000771222 Function value and RMS = -10088.7416950613 0.0002764284 after 34 LBFGS steps Proposed step size: 0.0003927524 New energy: -10088.7416951330 LBFGS step = 0.000392752 Function value and RMS = -10088.7416951330 0.0001909931 after 35 LBFGS steps Proposed step size: 0.0003805857 New energy: -10088.7416952625 LBFGS step = 0.000380586 Function value and RMS = -10088.7416952625 0.0001915412 after 36 LBFGS steps Proposed step size: 0.0005663711 New energy: -10088.7416953975 LBFGS step = 0.000566371 Function value and RMS = -10088.7416953975 0.0002456822 after 37 LBFGS steps Proposed step size: 0.0008574619 New energy: -10088.7416955288 LBFGS step = 0.000857462 Function value and RMS = -10088.7416955288 0.0002814546 after 38 LBFGS steps Proposed step size: 0.0003601464 New energy: -10088.7416957011 LBFGS step = 0.000360146 Function value and RMS = -10088.7416957011 0.0001898366 after 39 LBFGS steps Proposed step size: 0.0004209733 New energy: -10088.7416958222 LBFGS step = 0.000420973 Function value and RMS = -10088.7416958222 0.0001895572 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010481919 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001896 Beginning of optimization cycle 98. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75419 -7.79748 -7.71090 -10088.741699698381 -10088.741699700244 -10088.741695822217 Predicted gradient component = 0.0000009313 Function value and RMS = -7.7974805467 0.0014423684 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0934761587 ,factor on device: 0.0934761587 ,G norm: 0.0934761587 Proposed step size: 0.0093476159 D,D2,D3,E+,E-,E = -7.72811 -7.79585 -7.66038 -10088.741699669510 -10088.741699703038 -10088.741695822217 Predicted gradient component = 0.0000167638 New energy: -7.7958485770 Function increased from -7.7974805467 to -7.7958485770 - reducing step size to 0.0000873779 D,D2,D3,E+,E-,E = -7.77189 -7.79747 -7.74630 -10088.741699687205 -10088.741699729115 -10088.741695822217 Predicted gradient component = 0.0000209548 New energy: -7.7974715882 LBFGS step = 0.000087378 Function value and RMS = -7.7974715882 0.0047455952 after 1 LBFGS steps Eigenvalue % change = 0.000114890 Proposed step size: 0.000065964 D,D2,D3,E+,E-,E = -7.72718 -7.79748 -7.65689 -10088.741699662060 -10088.741699709557 -10088.741695822217 Predicted gradient component = 0.0000237487 New energy: -7.7974815750 LBFGS step = 0.000065964 Function value and RMS = -7.7974815750 0.0002129816 after 2 LBFGS steps Eigenvalue % change = 0.000128078 Diagonal inverse Hessian elements = 0.0002141965 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797482 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797482 0.000000 0.500000 0.000327 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7416958306 0.0001895572 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003725519 New energy: -10088.7416960215 LBFGS step = 0.000372552 Function value and RMS = -10088.7416960215 0.0002162583 after 1 LBFGS steps Proposed step size: 0.0007605229 New energy: -10088.7416961137 LBFGS step = 0.000760523 Function value and RMS = -10088.7416961137 0.0002516515 after 2 LBFGS steps Proposed step size: 0.0003982356 New energy: -10088.7416961947 LBFGS step = 0.000398236 Function value and RMS = -10088.7416961947 0.0002203747 after 3 LBFGS steps Proposed step size: 0.0001242117 New energy: -10088.7416963978 LBFGS step = 0.000124212 Function value and RMS = -10088.7416963978 0.0001794091 after 4 LBFGS steps Proposed step size: 0.0004419775 New energy: -10088.7416965198 LBFGS step = 0.000441977 Function value and RMS = -10088.7416965198 0.0001932024 after 5 LBFGS steps Proposed step size: 0.0006834551 New energy: -10088.7416966716 LBFGS step = 0.000683455 Function value and RMS = -10088.7416966716 0.0003218229 after 6 LBFGS steps Proposed step size: 0.0002825330 New energy: -10088.7416967694 LBFGS step = 0.000282533 Function value and RMS = -10088.7416967694 0.0001887390 after 7 LBFGS steps Proposed step size: 0.0005014838 New energy: -10088.7416968392 LBFGS step = 0.000501484 Function value and RMS = -10088.7416968392 0.0001675561 after 8 LBFGS steps Proposed step size: 0.0003646002 New energy: -10088.7416969165 LBFGS step = 0.000364600 Function value and RMS = -10088.7416969165 0.0002005329 after 9 LBFGS steps Proposed step size: 0.0009840253 New energy: -10088.7416970860 LBFGS step = 0.000984025 Function value and RMS = -10088.7416970860 0.0003049144 after 10 LBFGS steps Proposed step size: 0.0003474340 New energy: -10088.7416972890 LBFGS step = 0.000347434 Function value and RMS = -10088.7416972890 0.0002354351 after 11 LBFGS steps Proposed step size: 0.0000384775 New energy: -10088.7416974260 LBFGS step = 0.000038478 Function value and RMS = -10088.7416974260 0.0001777031 after 12 LBFGS steps Proposed step size: 0.0001929600 New energy: -10088.7416975051 LBFGS step = 0.000192960 Function value and RMS = -10088.7416975051 0.0001794992 after 13 LBFGS steps Proposed step size: 0.0005187420 New energy: -10088.7416976038 LBFGS step = 0.000518742 Function value and RMS = -10088.7416976038 0.0002979692 after 14 LBFGS steps Proposed step size: 0.0005101365 New energy: -10088.7416977277 LBFGS step = 0.000510137 Function value and RMS = -10088.7416977277 0.0001923865 after 15 LBFGS steps Proposed step size: 0.0006222068 New energy: -10088.7416978246 LBFGS step = 0.000622207 Function value and RMS = -10088.7416978246 0.0001555997 after 16 LBFGS steps Proposed step size: 0.0005319810 New energy: -10088.7416979782 LBFGS step = 0.000531981 Function value and RMS = -10088.7416979782 0.0002140259 after 17 LBFGS steps Proposed step size: 0.0006271836 New energy: -10088.7416980881 LBFGS step = 0.000627184 Function value and RMS = -10088.7416980881 0.0002244278 after 18 LBFGS steps Proposed step size: 0.0002137619 New energy: -10088.7416982725 LBFGS step = 0.000213762 Function value and RMS = -10088.7416982725 0.0001729444 after 19 LBFGS steps Proposed step size: 0.0002393156 New energy: -10088.7416983321 LBFGS step = 0.000239316 Function value and RMS = -10088.7416983321 0.0002202548 after 20 LBFGS steps Proposed step size: 0.0002421581 New energy: -10088.7416984942 LBFGS step = 0.000242158 Function value and RMS = -10088.7416984942 0.0002092448 after 21 LBFGS steps Proposed step size: 0.0002880007 New energy: -10088.7416985780 LBFGS step = 0.000288001 Function value and RMS = -10088.7416985780 0.0001887549 after 22 LBFGS steps Proposed step size: 0.0011440646 New energy: -10088.7416987829 LBFGS step = 0.001144065 Function value and RMS = -10088.7416987829 0.0004485912 after 23 LBFGS steps Proposed step size: 0.0003594246 New energy: -10088.7416988723 LBFGS step = 0.000359425 Function value and RMS = -10088.7416988723 0.0001771177 after 24 LBFGS steps Proposed step size: 0.0000741466 New energy: -10088.7416989226 LBFGS step = 0.000074147 Function value and RMS = -10088.7416989226 0.0001575079 after 25 LBFGS steps Proposed step size: 0.0005910851 New energy: -10088.7416990818 LBFGS step = 0.000591085 Function value and RMS = -10088.7416990818 0.0002118087 after 26 LBFGS steps Proposed step size: 0.0009205489 New energy: -10088.7416990036 LBFGS step = 0.000920549 Function value and RMS = -10088.7416990036 0.0005563024 after 27 LBFGS steps Proposed step size: 0.0001452973 New energy: -10088.7416993128 LBFGS step = 0.000145297 Function value and RMS = -10088.7416993128 0.0001893349 after 28 LBFGS steps Proposed step size: 0.0001310771 New energy: -10088.7416993678 LBFGS step = 0.000131077 Function value and RMS = -10088.7416993678 0.0001317708 after 29 LBFGS steps Proposed step size: 0.0005099086 New energy: -10088.7416994963 LBFGS step = 0.000509909 Function value and RMS = -10088.7416994963 0.0001922251 after 30 LBFGS steps Proposed step size: 0.0006469065 New energy: -10088.7416996043 LBFGS step = 0.000646907 Function value and RMS = -10088.7416996043 0.0002161241 after 31 LBFGS steps Proposed step size: 0.0015774593 New energy: -10088.7416995084 LBFGS step = 0.001577459 Function value and RMS = -10088.7416995084 0.0008408607 after 32 LBFGS steps Proposed step size: 0.0001350026 New energy: -10088.7416999033 LBFGS step = 0.000135003 Function value and RMS = -10088.7416999033 0.0001885356 after 33 LBFGS steps Proposed step size: 0.0000208034 New energy: -10088.7417000160 LBFGS step = 0.000020803 Function value and RMS = -10088.7417000160 0.0001237782 after 34 LBFGS steps Proposed step size: 0.0003372897 New energy: -10088.7417001417 LBFGS step = 0.000337290 Function value and RMS = -10088.7417001417 0.0001675612 after 35 LBFGS steps Proposed step size: 0.0004713950 New energy: -10088.7417003205 LBFGS step = 0.000471395 Function value and RMS = -10088.7417003205 0.0001871779 after 36 LBFGS steps Proposed step size: 0.0015285775 New energy: -10088.7417000998 LBFGS step = 0.001528578 Function value and RMS = -10088.7417000998 0.0008092233 after 37 LBFGS steps Proposed step size: 0.0003377774 New energy: -10088.7417004844 LBFGS step = 0.000337777 Function value and RMS = -10088.7417004844 0.0001464456 after 38 LBFGS steps Proposed step size: 0.0000355144 New energy: -10088.7417005710 LBFGS step = 0.000035514 Function value and RMS = -10088.7417005710 0.0001225710 after 39 LBFGS steps Proposed step size: 0.0003736311 New energy: -10088.7417007247 LBFGS step = 0.000373631 Function value and RMS = -10088.7417007247 0.0001590703 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0017533814 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001591 Beginning of optimization cycle 99. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.69645 -7.79734 -7.59556 -10088.741704563610 -10088.741704582237 -10088.741700724699 Predicted gradient component = 0.0000093132 Function value and RMS = -7.7973421581 0.0020913475 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1355348098 ,factor on device: 0.1355348098 ,G norm: 0.1355348098 Proposed step size: 0.0135534810 D,D2,D3,E+,E-,E = -7.66385 -7.78994 -7.53777 -10088.741704548709 -10088.741704564542 -10088.741700724699 Predicted gradient component = 0.0000079162 New energy: -7.7899358091 Function increased from -7.7973421581 to -7.7899358091 - reducing step size to 0.0001836968 D,D2,D3,E+,E-,E = -7.70204 -7.79729 -7.60678 -10088.741704565473 -10088.741704585962 -10088.741700724699 Predicted gradient component = 0.0000102445 New energy: -7.7972904986 LBFGS step = 0.000183697 Function value and RMS = -7.7972904986 0.0109445084 after 1 LBFGS steps Eigenvalue % change = 0.000662532 Proposed step size: 0.000153218 D,D2,D3,E+,E-,E = -7.67410 -7.79734 -7.55085 -10088.741704551503 -10088.741704571992 -10088.741700724699 Predicted gradient component = 0.0000102445 New energy: -7.7973442590 LBFGS step = 0.000153218 Function value and RMS = -7.7973442590 0.0002385883 after 2 LBFGS steps Eigenvalue % change = 0.000689471 Diagonal inverse Hessian elements = 0.0002148613 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797344 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797344 -0.000000 0.500000 0.009770 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417007349 0.0001590703 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005678538 New energy: -10088.7417008057 LBFGS step = 0.000567854 Function value and RMS = -10088.7417008057 0.0002855687 after 1 LBFGS steps Proposed step size: 0.0008774220 New energy: -10088.7417008923 LBFGS step = 0.000877422 Function value and RMS = -10088.7417008923 0.0001821846 after 2 LBFGS steps Proposed step size: 0.0003371495 New energy: -10088.7417010451 LBFGS step = 0.000337149 Function value and RMS = -10088.7417010451 0.0001390422 after 3 LBFGS steps Proposed step size: 0.0006163817 New energy: -10088.7417011997 LBFGS step = 0.000616382 Function value and RMS = -10088.7417011997 0.0002568492 after 4 LBFGS steps Proposed step size: 0.0004554153 New energy: -10088.7417013934 LBFGS step = 0.000455415 Function value and RMS = -10088.7417013934 0.0002480329 after 5 LBFGS steps Proposed step size: 0.0001484627 New energy: -10088.7417014213 LBFGS step = 0.000148463 Function value and RMS = -10088.7417014213 0.0001797327 after 6 LBFGS steps Proposed step size: 0.0006271698 New energy: -10088.7417015806 LBFGS step = 0.000627170 Function value and RMS = -10088.7417015806 0.0002197837 after 7 LBFGS steps Proposed step size: 0.0004542096 New energy: -10088.7417016700 LBFGS step = 0.000454210 Function value and RMS = -10088.7417016700 0.0002525108 after 8 LBFGS steps Proposed step size: 0.0002091734 New energy: -10088.7417017231 LBFGS step = 0.000209173 Function value and RMS = -10088.7417017231 0.0002026774 after 9 LBFGS steps Proposed step size: 0.0010217818 New energy: -10088.7417019652 LBFGS step = 0.001021782 Function value and RMS = -10088.7417019652 0.0002356139 after 10 LBFGS steps Proposed step size: 0.0004724873 New energy: -10088.7417019755 LBFGS step = 0.000472487 Function value and RMS = -10088.7417019755 0.0003481935 after 11 LBFGS steps Proposed step size: 0.0001241346 New energy: -10088.7417020341 LBFGS step = 0.000124135 Function value and RMS = -10088.7417020341 0.0001697828 after 12 LBFGS steps Proposed step size: 0.0000586579 New energy: -10088.7417021282 LBFGS step = 0.000058658 Function value and RMS = -10088.7417021282 0.0001165402 after 13 LBFGS steps Proposed step size: 0.0003279721 New energy: -10088.7417022130 LBFGS step = 0.000327972 Function value and RMS = -10088.7417022130 0.0001857383 after 14 LBFGS steps Proposed step size: 0.0005173990 New energy: -10088.7417023825 LBFGS step = 0.000517399 Function value and RMS = -10088.7417023825 0.0001995769 after 15 LBFGS steps Proposed step size: 0.0012574151 New energy: -10088.7417024141 LBFGS step = 0.001257415 Function value and RMS = -10088.7417024141 0.0006661148 after 16 LBFGS steps Proposed step size: 0.0003535446 New energy: -10088.7417027066 LBFGS step = 0.000353545 Function value and RMS = -10088.7417027066 0.0002019148 after 17 LBFGS steps Proposed step size: 0.0001470685 New energy: -10088.7417027559 LBFGS step = 0.000147069 Function value and RMS = -10088.7417027559 0.0001234507 after 18 LBFGS steps Proposed step size: 0.0003918554 New energy: -10088.7417028947 LBFGS step = 0.000391855 Function value and RMS = -10088.7417028947 0.0001604619 after 19 LBFGS steps Proposed step size: 0.0004996815 New energy: -10088.7417029385 LBFGS step = 0.000499681 Function value and RMS = -10088.7417029385 0.0002294296 after 20 LBFGS steps Proposed step size: 0.0008147909 New energy: -10088.7417030884 LBFGS step = 0.000814791 Function value and RMS = -10088.7417030884 0.0001937977 after 21 LBFGS steps Proposed step size: 0.0002999952 New energy: -10088.7417031871 LBFGS step = 0.000299995 Function value and RMS = -10088.7417031871 0.0001409571 after 22 LBFGS steps Proposed step size: 0.0003519872 New energy: -10088.7417033371 LBFGS step = 0.000351987 Function value and RMS = -10088.7417033371 0.0001844407 after 23 LBFGS steps Proposed step size: 0.0003266961 New energy: -10088.7417034088 LBFGS step = 0.000326696 Function value and RMS = -10088.7417034088 0.0002270429 after 24 LBFGS steps Proposed step size: 0.0002622096 New energy: -10088.7417035522 LBFGS step = 0.000262210 Function value and RMS = -10088.7417035522 0.0001720833 after 25 LBFGS steps Proposed step size: 0.0007981474 New energy: -10088.7417036435 LBFGS step = 0.000798147 Function value and RMS = -10088.7417036435 0.0002358779 after 26 LBFGS steps Proposed step size: 0.0003468144 New energy: -10088.7417037170 LBFGS step = 0.000346814 Function value and RMS = -10088.7417037170 0.0001994845 after 27 LBFGS steps Proposed step size: 0.0000439151 New energy: -10088.7417037757 LBFGS step = 0.000043915 Function value and RMS = -10088.7417037757 0.0001595900 after 28 LBFGS steps Proposed step size: 0.0005216241 New energy: -10088.7417039210 LBFGS step = 0.000521624 Function value and RMS = -10088.7417039210 0.0002038362 after 29 LBFGS steps Proposed step size: 0.0004645731 New energy: -10088.7417039275 LBFGS step = 0.000464573 Function value and RMS = -10088.7417039275 0.0003265160 after 30 LBFGS steps Proposed step size: 0.0000198937 New energy: -10088.7417040085 LBFGS step = 0.000019894 Function value and RMS = -10088.7417040085 0.0001646206 after 31 LBFGS steps Proposed step size: 0.0002058692 New energy: -10088.7417041119 LBFGS step = 0.000205869 Function value and RMS = -10088.7417041119 0.0001151775 after 32 LBFGS steps Proposed step size: 0.0003753915 New energy: -10088.7417041864 LBFGS step = 0.000375392 Function value and RMS = -10088.7417041864 0.0001675922 after 33 LBFGS steps Proposed step size: 0.0005110402 New energy: -10088.7417042172 LBFGS step = 0.000511040 Function value and RMS = -10088.7417042172 0.0001761566 after 34 LBFGS steps Proposed step size: 0.0009775217 New energy: -10088.7417045003 LBFGS step = 0.000977522 Function value and RMS = -10088.7417045003 0.0004499324 after 35 LBFGS steps Proposed step size: 0.0007906310 New energy: -10088.7417046446 LBFGS step = 0.000790631 Function value and RMS = -10088.7417046446 0.0001912169 after 36 LBFGS steps Proposed step size: 0.0000552321 New energy: -10088.7417047098 LBFGS step = 0.000055232 Function value and RMS = -10088.7417047098 0.0001325411 after 37 LBFGS steps Proposed step size: 0.0001528420 New energy: -10088.7417048877 LBFGS step = 0.000152842 Function value and RMS = -10088.7417048877 0.0001792543 after 38 LBFGS steps Proposed step size: 0.0004600076 New energy: -10088.7417049175 LBFGS step = 0.000460008 Function value and RMS = -10088.7417049175 0.0003025185 after 39 LBFGS steps Proposed step size: 0.0002591511 New energy: -10088.7417050404 LBFGS step = 0.000259151 Function value and RMS = -10088.7417050404 0.0001829635 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004582358 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001830 Beginning of optimization cycle 100. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81287 -7.79686 -7.82887 -10088.741708968766 -10088.741708924994 -10088.741705040447 Predicted gradient component = -0.0000218861 Function value and RMS = -7.7968600360 0.0017136943 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1110600831 ,factor on device: 0.1110600831 ,G norm: 0.1110600831 Proposed step size: 0.0111060083 D,D2,D3,E+,E-,E = -7.83615 -7.79357 -7.87873 -10088.741708964109 -10088.741708952934 -10088.741705040447 Predicted gradient component = -0.0000055879 New energy: -7.7935712542 Function increased from -7.7968600360 to -7.7935712542 - reducing step size to 0.0001233434 D,D2,D3,E+,E-,E = -7.82963 -7.79684 -7.86242 -10088.741708948277 -10088.741708962247 -10088.741705040447 Predicted gradient component = 0.0000069849 New energy: -7.7968394659 LBFGS step = 0.000123343 Function value and RMS = -7.7968394659 0.0069962526 after 1 LBFGS steps Eigenvalue % change = 0.000263826 Proposed step size: 0.000098132 D,D2,D3,E+,E-,E = -7.79144 -7.79686 -7.78603 -10088.741708950140 -10088.741708922200 -10088.741705040447 Predicted gradient component = -0.0000139698 New energy: -7.7968614587 LBFGS step = 0.000098132 Function value and RMS = -7.7968614587 0.0002105405 after 2 LBFGS steps Eigenvalue % change = 0.000282073 Diagonal inverse Hessian elements = 0.0002155513 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796861 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796861 -0.000000 0.500000 0.000183 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417050339 0.0001829635 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0006807953 New energy: -10088.7417051448 LBFGS step = 0.000680795 Function value and RMS = -10088.7417051448 0.0001405388 after 1 LBFGS steps Proposed step size: 0.0003768694 New energy: -10088.7417051457 LBFGS step = 0.000376869 Function value and RMS = -10088.7417051457 0.0001608199 after 2 LBFGS steps Proposed step size: 0.0010916921 New energy: -10088.7417052807 LBFGS step = 0.001091692 Function value and RMS = -10088.7417052807 0.0002824104 after 3 LBFGS steps Proposed step size: 0.0001967104 New energy: -10088.7417055480 LBFGS step = 0.000196710 Function value and RMS = -10088.7417055480 0.0001640832 after 4 LBFGS steps Proposed step size: 0.0000202428 New energy: -10088.7417055806 LBFGS step = 0.000020243 Function value and RMS = -10088.7417055806 0.0001629212 after 5 LBFGS steps Proposed step size: 0.0002128901 New energy: -10088.7417056430 LBFGS step = 0.000212890 Function value and RMS = -10088.7417056430 0.0001892845 after 6 LBFGS steps Proposed step size: 0.0009806688 New energy: -10088.7417056700 LBFGS step = 0.000980669 Function value and RMS = -10088.7417056700 0.0005431785 after 7 LBFGS steps Proposed step size: 0.0000134101 New energy: -10088.7417058619 LBFGS step = 0.000013410 Function value and RMS = -10088.7417058619 0.0001815175 after 8 LBFGS steps Proposed step size: 0.0002563651 New energy: -10088.7417059634 LBFGS step = 0.000256365 Function value and RMS = -10088.7417059634 0.0001235608 after 9 LBFGS steps Proposed step size: 0.0005326862 New energy: -10088.7417060258 LBFGS step = 0.000532686 Function value and RMS = -10088.7417060258 0.0001608961 after 10 LBFGS steps Proposed step size: 0.0005208576 New energy: -10088.7417061254 LBFGS step = 0.000520858 Function value and RMS = -10088.7417061254 0.0001911049 after 11 LBFGS steps Proposed step size: 0.0013213770 New energy: -10088.7417061767 LBFGS step = 0.001321377 Function value and RMS = -10088.7417061767 0.0005354031 after 12 LBFGS steps Proposed step size: 0.0003821138 New energy: -10088.7417064020 LBFGS step = 0.000382114 Function value and RMS = -10088.7417064020 0.0001329603 after 13 LBFGS steps Proposed step size: 0.0001378323 New energy: -10088.7417064486 LBFGS step = 0.000137832 Function value and RMS = -10088.7417064486 0.0001226713 after 14 LBFGS steps Proposed step size: 0.0001164374 New energy: -10088.7417064477 LBFGS step = 0.000116437 Function value and RMS = -10088.7417064477 0.0001727801 after 15 LBFGS steps Proposed step size: 0.0004501250 New energy: -10088.7417065287 LBFGS step = 0.000450125 Function value and RMS = -10088.7417065287 0.0003954801 after 16 LBFGS steps Proposed step size: 0.0003540504 New energy: -10088.7417067643 LBFGS step = 0.000354050 Function value and RMS = -10088.7417067643 0.0001598793 after 17 LBFGS steps Proposed step size: 0.0004617811 New energy: -10088.7417067876 LBFGS step = 0.000461781 Function value and RMS = -10088.7417067876 0.0001292563 after 18 LBFGS steps Proposed step size: 0.0004987547 New energy: -10088.7417069357 LBFGS step = 0.000498755 Function value and RMS = -10088.7417069357 0.0001565265 after 19 LBFGS steps Proposed step size: 0.0005644435 New energy: -10088.7417069981 LBFGS step = 0.000564444 Function value and RMS = -10088.7417069981 0.0002189730 after 20 LBFGS steps Proposed step size: 0.0008021443 New energy: -10088.7417069487 LBFGS step = 0.000802144 Function value and RMS = -10088.7417069487 0.0003316670 after 21 LBFGS steps Proposed step size: 0.0002651460 New energy: -10088.7417072086 LBFGS step = 0.000265146 Function value and RMS = -10088.7417072086 0.0001224035 after 22 LBFGS steps Proposed step size: 0.0002016209 New energy: -10088.7417072263 LBFGS step = 0.000201621 Function value and RMS = -10088.7417072263 0.0001253097 after 23 LBFGS steps Proposed step size: 0.0000336369 New energy: -10088.7417072486 LBFGS step = 0.000033637 Function value and RMS = -10088.7417072486 0.0001592174 after 24 LBFGS steps Proposed step size: 0.0003701794 New energy: -10088.7417073566 LBFGS step = 0.000370179 Function value and RMS = -10088.7417073566 0.0003552217 after 25 LBFGS steps Proposed step size: 0.0003644565 New energy: -10088.7417074824 LBFGS step = 0.000364457 Function value and RMS = -10088.7417074824 0.0001439380 after 26 LBFGS steps Proposed step size: 0.0004136595 New energy: -10088.7417075075 LBFGS step = 0.000413659 Function value and RMS = -10088.7417075075 0.0001139417 after 27 LBFGS steps Proposed step size: 0.0004800572 New energy: -10088.7417075336 LBFGS step = 0.000480057 Function value and RMS = -10088.7417075336 0.0001426426 after 28 LBFGS steps Proposed step size: 0.0004859746 New energy: -10088.7417077105 LBFGS step = 0.000485975 Function value and RMS = -10088.7417077105 0.0002318076 after 29 LBFGS steps Proposed step size: 0.0004017452 New energy: -10088.7417077264 LBFGS step = 0.000401745 Function value and RMS = -10088.7417077264 0.0001532269 after 30 LBFGS steps Proposed step size: 0.0000540340 New energy: -10088.7417078251 LBFGS step = 0.000054034 Function value and RMS = -10088.7417078251 0.0001194658 after 31 LBFGS steps Proposed step size: 0.0000606519 New energy: -10088.7417078931 LBFGS step = 0.000060652 Function value and RMS = -10088.7417078931 0.0002212217 after 32 LBFGS steps Proposed step size: 0.0001558285 New energy: -10088.7417079471 LBFGS step = 0.000155829 Function value and RMS = -10088.7417079471 0.0002103356 after 33 LBFGS steps Proposed step size: 0.0003187617 New energy: -10088.7417081017 LBFGS step = 0.000318762 Function value and RMS = -10088.7417081017 0.0001672703 after 34 LBFGS steps Proposed step size: 0.0012758670 New energy: -10088.7417081352 LBFGS step = 0.001275867 Function value and RMS = -10088.7417081352 0.0002303051 after 35 LBFGS steps Proposed step size: 0.0004708632 New energy: -10088.7417082340 LBFGS step = 0.000470863 Function value and RMS = -10088.7417082340 0.0002811758 after 36 LBFGS steps Proposed step size: 0.0000744569 New energy: -10088.7417083271 LBFGS step = 0.000074457 Function value and RMS = -10088.7417083271 0.0001605878 after 37 LBFGS steps Proposed step size: 0.0000446006 New energy: -10088.7417083764 LBFGS step = 0.000044601 Function value and RMS = -10088.7417083764 0.0001134834 after 38 LBFGS steps Proposed step size: 0.0001736314 New energy: -10088.7417085143 LBFGS step = 0.000173631 Function value and RMS = -10088.7417085143 0.0001465281 after 39 LBFGS steps Proposed step size: 0.0004783325 New energy: -10088.7417086000 LBFGS step = 0.000478332 Function value and RMS = -10088.7417086000 0.0001767920 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0018492131 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001768 Beginning of optimization cycle 101. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71414 -7.79685 -7.63144 -10088.741712448187 -10088.741712465882 -10088.741708599962 Predicted gradient component = 0.0000088476 Function value and RMS = -7.7968495924 0.0012351684 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0800480601 ,factor on device: 0.0800480601 ,G norm: 0.0800480601 Proposed step size: 0.0080048060 D,D2,D3,E+,E-,E = -7.70856 -7.79599 -7.62112 -10088.741712432355 -10088.741712476127 -10088.741708599962 Predicted gradient component = 0.0000218861 New energy: -7.7959941032 Function increased from -7.7968495924 to -7.7959941032 - reducing step size to 0.0000640769 D,D2,D3,E+,E-,E = -7.67224 -7.79685 -7.54763 -10088.741712423973 -10088.741712448187 -10088.741708599962 Predicted gradient component = 0.0000121072 New energy: -7.7968456336 LBFGS step = 0.000064077 Function value and RMS = -7.7968456336 0.0032710411 after 1 LBFGS steps Eigenvalue % change = 0.000050775 Proposed step size: 0.000045300 D,D2,D3,E+,E-,E = -7.69366 -7.79685 -7.59046 -10088.741712437943 -10088.741712455638 -10088.741708599962 Predicted gradient component = 0.0000088476 New energy: -7.7968503444 LBFGS step = 0.000045300 Function value and RMS = -7.7968503444 0.0002226272 after 2 LBFGS steps Eigenvalue % change = 0.000060420 Diagonal inverse Hessian elements = 0.0002148326 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796850 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796850 -0.000000 0.500000 0.000118 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417085879 0.0001767920 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0013763201 New energy: -10088.7417084053 LBFGS step = 0.001376320 Function value and RMS = -10088.7417084053 0.0007160815 after 1 LBFGS steps Proposed step size: 0.0004599596 New energy: -10088.7417087676 LBFGS step = 0.000459960 Function value and RMS = -10088.7417087676 0.0001216039 after 2 LBFGS steps Proposed step size: 0.0000266709 New energy: -10088.7417087797 LBFGS step = 0.000026671 Function value and RMS = -10088.7417087797 0.0001016090 after 3 LBFGS steps Proposed step size: 0.0002941437 New energy: -10088.7417088449 LBFGS step = 0.000294144 Function value and RMS = -10088.7417088449 0.0001318288 after 4 LBFGS steps Proposed step size: 0.0003756435 New energy: -10088.7417089213 LBFGS step = 0.000375644 Function value and RMS = -10088.7417089213 0.0002090239 after 5 LBFGS steps Proposed step size: 0.0006563430 New energy: -10088.7417090023 LBFGS step = 0.000656343 Function value and RMS = -10088.7417090023 0.0001801487 after 6 LBFGS steps Proposed step size: 0.0000679274 New energy: -10088.7417090777 LBFGS step = 0.000067927 Function value and RMS = -10088.7417090777 0.0001094181 after 7 LBFGS steps Proposed step size: 0.0001098491 New energy: -10088.7417090880 LBFGS step = 0.000109849 Function value and RMS = -10088.7417090880 0.0001376579 after 8 LBFGS steps Proposed step size: 0.0001927185 New energy: -10088.7417091858 LBFGS step = 0.000192718 Function value and RMS = -10088.7417091858 0.0001761326 after 9 LBFGS steps Proposed step size: 0.0005125716 New energy: -10088.7417092994 LBFGS step = 0.000512572 Function value and RMS = -10088.7417092994 0.0001844901 after 10 LBFGS steps Proposed step size: 0.0003471102 New energy: -10088.7417093506 LBFGS step = 0.000347110 Function value and RMS = -10088.7417093506 0.0001884273 after 11 LBFGS steps Proposed step size: 0.0001495320 New energy: -10088.7417094130 LBFGS step = 0.000149532 Function value and RMS = -10088.7417094130 0.0001327692 after 12 LBFGS steps Proposed step size: 0.0002264789 New energy: -10088.7417094968 LBFGS step = 0.000226479 Function value and RMS = -10088.7417094968 0.0001338332 after 13 LBFGS steps Proposed step size: 0.0003299996 New energy: -10088.7417095210 LBFGS step = 0.000330000 Function value and RMS = -10088.7417095210 0.0001802120 after 14 LBFGS steps Proposed step size: 0.0004914502 New energy: -10088.7417096356 LBFGS step = 0.000491450 Function value and RMS = -10088.7417096356 0.0001714535 after 15 LBFGS steps Proposed step size: 0.0001555940 New energy: -10088.7417097120 LBFGS step = 0.000155594 Function value and RMS = -10088.7417097120 0.0001154686 after 16 LBFGS steps Proposed step size: 0.0001165351 New energy: -10088.7417097734 LBFGS step = 0.000116535 Function value and RMS = -10088.7417097734 0.0001315681 after 17 LBFGS steps Proposed step size: 0.0001749615 New energy: -10088.7417097697 LBFGS step = 0.000174962 Function value and RMS = -10088.7417097697 0.0001635000 after 18 LBFGS steps Proposed step size: 0.0004023831 New energy: -10088.7417098405 LBFGS step = 0.000402383 Function value and RMS = -10088.7417098405 0.0001564716 after 19 LBFGS steps Proposed step size: 0.0001709196 New energy: -10088.7417098908 LBFGS step = 0.000170920 Function value and RMS = -10088.7417098908 0.0001505792 after 20 LBFGS steps Proposed step size: 0.0001333635 New energy: -10088.7417099383 LBFGS step = 0.000133364 Function value and RMS = -10088.7417099383 0.0001382769 after 21 LBFGS steps Proposed step size: 0.0001927804 New energy: -10088.7417100416 LBFGS step = 0.000192780 Function value and RMS = -10088.7417100416 0.0001476924 after 22 LBFGS steps Proposed step size: 0.0003265019 New energy: -10088.7417100659 LBFGS step = 0.000326502 Function value and RMS = -10088.7417100659 0.0003060746 after 23 LBFGS steps Proposed step size: 0.0000311274 New energy: -10088.7417101432 LBFGS step = 0.000031127 Function value and RMS = -10088.7417101432 0.0001189036 after 24 LBFGS steps Proposed step size: 0.0000615320 New energy: -10088.7417101804 LBFGS step = 0.000061532 Function value and RMS = -10088.7417101804 0.0001015133 after 25 LBFGS steps Proposed step size: 0.0001424530 New energy: -10088.7417102009 LBFGS step = 0.000142453 Function value and RMS = -10088.7417102009 0.0001323982 after 26 LBFGS steps Proposed step size: 0.0002705992 New energy: -10088.7417103974 LBFGS step = 0.000270599 Function value and RMS = -10088.7417103974 0.0001573142 after 27 LBFGS steps Proposed step size: 0.0006592983 New energy: -10088.7417103080 LBFGS step = 0.000659298 Function value and RMS = -10088.7417103080 0.0005495494 after 28 LBFGS steps Proposed step size: 0.0001396884 New energy: -10088.7417105595 LBFGS step = 0.000139688 Function value and RMS = -10088.7417105595 0.0001135811 after 29 LBFGS steps Proposed step size: 0.0000164388 New energy: -10088.7417105911 LBFGS step = 0.000016439 Function value and RMS = -10088.7417105911 0.0000882457 after 30 LBFGS steps Proposed step size: 0.0001737555 New energy: -10088.7417105669 LBFGS step = 0.000173755 Function value and RMS = -10088.7417105669 0.0001216041 after 31 LBFGS steps Proposed step size: 0.0002512901 New energy: -10088.7417106591 LBFGS step = 0.000251290 Function value and RMS = -10088.7417106591 0.0001636340 after 32 LBFGS steps Proposed step size: 0.0005329383 New energy: -10088.7417108156 LBFGS step = 0.000532938 Function value and RMS = -10088.7417108156 0.0001868218 after 33 LBFGS steps Proposed step size: 0.0001130500 New energy: -10088.7417108035 LBFGS step = 0.000113050 Function value and RMS = -10088.7417108035 0.0001115851 after 34 LBFGS steps Proposed step size: 0.0001305705 New energy: -10088.7417109217 LBFGS step = 0.000130571 Function value and RMS = -10088.7417109217 0.0001260422 after 35 LBFGS steps Proposed step size: 0.0001945356 New energy: -10088.7417109152 LBFGS step = 0.000194536 Function value and RMS = -10088.7417109152 0.0001531041 after 36 LBFGS steps Proposed step size: 0.0004462735 New energy: -10088.7417109720 LBFGS step = 0.000446273 Function value and RMS = -10088.7417109720 0.0001912106 after 37 LBFGS steps Proposed step size: 0.0001382209 New energy: -10088.7417110857 LBFGS step = 0.000138221 Function value and RMS = -10088.7417110857 0.0001195279 after 38 LBFGS steps Proposed step size: 0.0001155738 New energy: -10088.7417111397 LBFGS step = 0.000115574 Function value and RMS = -10088.7417111397 0.0001077600 after 39 LBFGS steps Proposed step size: 0.0001534103 New energy: -10088.7417110847 LBFGS step = 0.000153410 Function value and RMS = -10088.7417110847 0.0001226456 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0013703232 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001226 Beginning of optimization cycle 102. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.95256 -7.79743 -8.10770 -10088.741715083830 -10088.741715038195 -10088.741711084731 Predicted gradient component = -0.0000228174 Function value and RMS = -7.7974318057 0.0003210655 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0208074232 ,factor on device: 0.0208074232 ,G norm: 0.0208074232 Proposed step size: 0.0020807423 D,D2,D3,E+,E-,E = -7.92928 -7.79743 -8.06113 -10088.741715054028 -10088.741715044715 -10088.741711084731 Predicted gradient component = -0.0000046566 New energy: -7.7974314844 LBFGS step = 0.000043295 Function value and RMS = -7.7974314844 0.0011863182 after 1 LBFGS steps Eigenvalue % change = 0.000004120 Proposed step size: 0.000019012 D,D2,D3,E+,E-,E = -7.91531 -7.79743 -8.03319 -10088.741715032607 -10088.741715052165 -10088.741711084731 Predicted gradient component = 0.0000097789 New energy: -7.7974321085 LBFGS step = 0.000019012 Function value and RMS = -7.7974321085 0.0002274256 after 2 LBFGS steps Eigenvalue % change = 0.000008004 Diagonal inverse Hessian elements = 0.0002357431 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797432 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797432 0.000000 0.500000 0.000344 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417110978 0.0001226456 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003660569 New energy: -10088.7417111807 LBFGS step = 0.000366057 Function value and RMS = -10088.7417111807 0.0002409717 after 1 LBFGS steps Proposed step size: 0.0000812789 New energy: -10088.7417112421 LBFGS step = 0.000081279 Function value and RMS = -10088.7417112421 0.0001045607 after 2 LBFGS steps Proposed step size: 0.0000694662 New energy: -10088.7417112514 LBFGS step = 0.000069466 Function value and RMS = -10088.7417112514 0.0000918180 after 3 LBFGS steps Proposed step size: 0.0001276346 New energy: -10088.7417112533 LBFGS step = 0.000127635 Function value and RMS = -10088.7417112533 0.0001084631 after 4 LBFGS steps Proposed step size: 0.0003111635 New energy: -10088.7417113120 LBFGS step = 0.000311163 Function value and RMS = -10088.7417113120 0.0002601690 after 5 LBFGS steps Proposed step size: 0.0001768039 New energy: -10088.7417114051 LBFGS step = 0.000176804 Function value and RMS = -10088.7417114051 0.0001154517 after 6 LBFGS steps Proposed step size: 0.0001222782 New energy: -10088.7417114107 LBFGS step = 0.000122278 Function value and RMS = -10088.7417114107 0.0000949299 after 7 LBFGS steps Proposed step size: 0.0001801170 New energy: -10088.7417115029 LBFGS step = 0.000180117 Function value and RMS = -10088.7417115029 0.0001149766 after 8 LBFGS steps Proposed step size: 0.0003118204 New energy: -10088.7417115560 LBFGS step = 0.000311820 Function value and RMS = -10088.7417115560 0.0001953207 after 9 LBFGS steps Proposed step size: 0.0003501149 New energy: -10088.7417116119 LBFGS step = 0.000350115 Function value and RMS = -10088.7417116119 0.0001261009 after 10 LBFGS steps Proposed step size: 0.0001368548 New energy: -10088.7417116286 LBFGS step = 0.000136855 Function value and RMS = -10088.7417116286 0.0001026144 after 11 LBFGS steps Proposed step size: 0.0002219099 New energy: -10088.7417116892 LBFGS step = 0.000221910 Function value and RMS = -10088.7417116892 0.0001679267 after 12 LBFGS steps Proposed step size: 0.0001261072 New energy: -10088.7417117599 LBFGS step = 0.000126107 Function value and RMS = -10088.7417117599 0.0001350360 after 13 LBFGS steps Proposed step size: 0.0001875738 New energy: -10088.7417118670 LBFGS step = 0.000187574 Function value and RMS = -10088.7417118670 0.0001318606 after 14 LBFGS steps Proposed step size: 0.0003884206 New energy: -10088.7417118745 LBFGS step = 0.000388421 Function value and RMS = -10088.7417118745 0.0001535196 after 15 LBFGS steps Proposed step size: 0.0004775012 New energy: -10088.7417119388 LBFGS step = 0.000477501 Function value and RMS = -10088.7417119388 0.0002974683 after 16 LBFGS steps Proposed step size: 0.0000523487 New energy: -10088.7417119099 LBFGS step = 0.000052349 Function value and RMS = -10088.7417119099 0.0001164681 after 17 LBFGS steps Proposed step size: 0.0000387136 New energy: -10088.7417120291 LBFGS step = 0.000038714 Function value and RMS = -10088.7417120291 0.0000899223 after 18 LBFGS steps Proposed step size: 0.0001602299 New energy: -10088.7417120710 LBFGS step = 0.000160230 Function value and RMS = -10088.7417120710 0.0001217942 after 19 LBFGS steps Proposed step size: 0.0002628246 New energy: -10088.7417120645 LBFGS step = 0.000262825 Function value and RMS = -10088.7417120645 0.0001389401 after 20 LBFGS steps Proposed step size: 0.0008502247 New energy: -10088.7417120161 LBFGS step = 0.000850225 Function value and RMS = -10088.7417120161 0.0005381358 after 21 LBFGS steps Proposed step size: 0.0001452001 New energy: -10088.7417122051 LBFGS step = 0.000145200 Function value and RMS = -10088.7417122051 0.0001143090 after 22 LBFGS steps Proposed step size: 0.0000250928 New energy: -10088.7417122601 LBFGS step = 0.000025093 Function value and RMS = -10088.7417122601 0.0000864934 after 23 LBFGS steps Proposed step size: 0.0002195347 New energy: -10088.7417123448 LBFGS step = 0.000219535 Function value and RMS = -10088.7417123448 0.0001134623 after 24 LBFGS steps Proposed step size: 0.0003002452 New energy: -10088.7417124026 LBFGS step = 0.000300245 Function value and RMS = -10088.7417124026 0.0001549406 after 25 LBFGS steps Proposed step size: 0.0007169023 New energy: -10088.7417124175 LBFGS step = 0.000716902 Function value and RMS = -10088.7417124175 0.0002465690 after 26 LBFGS steps Proposed step size: 0.0000088946 New energy: -10088.7417124799 LBFGS step = 0.000008895 Function value and RMS = -10088.7417124799 0.0001002156 after 27 LBFGS steps Proposed step size: 0.0000140637 New energy: -10088.7417124938 LBFGS step = 0.000014064 Function value and RMS = -10088.7417124938 0.0001036739 after 28 LBFGS steps Proposed step size: 0.0001529383 New energy: -10088.7417125264 LBFGS step = 0.000152938 Function value and RMS = -10088.7417125264 0.0001302807 after 29 LBFGS steps Proposed step size: 0.0004122941 New energy: -10088.7417126065 LBFGS step = 0.000412294 Function value and RMS = -10088.7417126065 0.0003052454 after 30 LBFGS steps Proposed step size: 0.0001999003 New energy: -10088.7417126838 LBFGS step = 0.000199900 Function value and RMS = -10088.7417126838 0.0001182869 after 31 LBFGS steps Proposed step size: 0.0001656151 New energy: -10088.7417127592 LBFGS step = 0.000165615 Function value and RMS = -10088.7417127592 0.0000868954 after 32 LBFGS steps Proposed step size: 0.0002142895 New energy: -10088.7417127723 LBFGS step = 0.000214289 Function value and RMS = -10088.7417127723 0.0001067823 after 33 LBFGS steps Proposed step size: 0.0002939471 New energy: -10088.7417128291 LBFGS step = 0.000293947 Function value and RMS = -10088.7417128291 0.0001353905 after 34 LBFGS steps Proposed step size: 0.0005235964 New energy: -10088.7417128123 LBFGS step = 0.000523596 Function value and RMS = -10088.7417128123 0.0002725921 after 35 LBFGS steps Proposed step size: 0.0000733917 New energy: -10088.7417129138 LBFGS step = 0.000073392 Function value and RMS = -10088.7417129138 0.0000918689 after 36 LBFGS steps Proposed step size: 0.0000434302 New energy: -10088.7417128999 LBFGS step = 0.000043430 Function value and RMS = -10088.7417128999 0.0000838831 after 37 LBFGS steps Proposed step size: 0.0000519534 New energy: -10088.7417128356 LBFGS step = 0.000051953 Function value and RMS = -10088.7417128356 0.0001075887 after 38 LBFGS steps Proposed step size: 0.0002357337 New energy: -10088.7417130321 LBFGS step = 0.000235734 Function value and RMS = -10088.7417130321 0.0001424921 after 39 LBFGS steps Proposed step size: 0.0005173671 New energy: -10088.7417129809 LBFGS step = 0.000517367 Function value and RMS = -10088.7417129809 0.0002621450 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005355277 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002621 Beginning of optimization cycle 103. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83149 -7.79721 -7.86577 -10088.741716889665 -10088.741716903634 -10088.741712980904 Predicted gradient component = 0.0000069849 Function value and RMS = -7.7972143045 0.0006072103 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0393517239 ,factor on device: 0.0393517239 ,G norm: 0.0393517239 Proposed step size: 0.0039351724 D,D2,D3,E+,E-,E = -7.82963 -7.79717 -7.86209 -10088.741716882214 -10088.741716909222 -10088.741712980904 Predicted gradient component = 0.0000135042 New energy: -7.7971688514 LBFGS step = 0.000154856 Function value and RMS = -7.7971688514 0.0100771788 after 1 LBFGS steps Eigenvalue % change = 0.000582944 Proposed step size: 0.000145070 D,D2,D3,E+,E-,E = -7.79703 -7.79721 -7.79685 -10088.741716881283 -10088.741716877557 -10088.741712980904 Predicted gradient component = -0.0000018626 New energy: -7.7972145142 LBFGS step = 0.000145070 Function value and RMS = -7.7972145142 0.0001469853 after 2 LBFGS steps Eigenvalue % change = 0.000585630 Diagonal inverse Hessian elements = 0.0002156894 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797215 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797215 -0.000000 0.500000 0.000292 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417129679 0.0002621450 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000283027 New energy: -10088.7417130778 LBFGS step = 0.000028303 Function value and RMS = -10088.7417130778 0.0000866679 after 1 LBFGS steps Proposed step size: 0.0000868391 New energy: -10088.7417130983 LBFGS step = 0.000086839 Function value and RMS = -10088.7417130983 0.0000820059 after 2 LBFGS steps Proposed step size: 0.0001734792 New energy: -10088.7417131513 LBFGS step = 0.000173479 Function value and RMS = -10088.7417131513 0.0001093389 after 3 LBFGS steps Proposed step size: 0.0002713546 New energy: -10088.7417131243 LBFGS step = 0.000271355 Function value and RMS = -10088.7417131243 0.0001388040 after 4 LBFGS steps Proposed step size: 0.0005473656 New energy: -10088.7417131420 LBFGS step = 0.000547366 Function value and RMS = -10088.7417131420 0.0002956327 after 5 LBFGS steps Proposed step size: 0.0001230237 New energy: -10088.7417132705 LBFGS step = 0.000123024 Function value and RMS = -10088.7417132705 0.0000861542 after 6 LBFGS steps Proposed step size: 0.0000336117 New energy: -10088.7417132296 LBFGS step = 0.000033612 Function value and RMS = -10088.7417132296 0.0000764242 after 7 LBFGS steps Proposed step size: 0.0000706760 New energy: -10088.7417132603 LBFGS step = 0.000070676 Function value and RMS = -10088.7417132603 0.0001041626 after 8 LBFGS steps Proposed step size: 0.0002141863 New energy: -10088.7417133143 LBFGS step = 0.000214186 Function value and RMS = -10088.7417133143 0.0001608110 after 9 LBFGS steps Proposed step size: 0.0003617287 New energy: -10088.7417133730 LBFGS step = 0.000361729 Function value and RMS = -10088.7417133730 0.0001158365 after 10 LBFGS steps Proposed step size: 0.0002067675 New energy: -10088.7417133851 LBFGS step = 0.000206767 Function value and RMS = -10088.7417133851 0.0000845528 after 11 LBFGS steps Proposed step size: 0.0003072080 New energy: -10088.7417135062 LBFGS step = 0.000307208 Function value and RMS = -10088.7417135062 0.0001266722 after 12 LBFGS steps Proposed step size: 0.0001415905 New energy: -10088.7417134745 LBFGS step = 0.000141591 Function value and RMS = -10088.7417134745 0.0001424792 after 13 LBFGS steps Proposed step size: 0.0000746342 New energy: -10088.7417134661 LBFGS step = 0.000074634 Function value and RMS = -10088.7417134661 0.0001202464 after 14 LBFGS steps Proposed step size: 0.0003112075 New energy: -10088.7417136291 LBFGS step = 0.000311207 Function value and RMS = -10088.7417136291 0.0002134870 after 15 LBFGS steps Proposed step size: 0.0000917730 New energy: -10088.7417136114 LBFGS step = 0.000091773 Function value and RMS = -10088.7417136114 0.0001280273 after 16 LBFGS steps Proposed step size: 0.0000502705 New energy: -10088.7417137083 LBFGS step = 0.000050271 Function value and RMS = -10088.7417137083 0.0001048155 after 17 LBFGS steps Proposed step size: 0.0003989935 New energy: -10088.7417136645 LBFGS step = 0.000398994 Function value and RMS = -10088.7417136645 0.0001184944 after 18 LBFGS steps Proposed step size: 0.0002899088 New energy: -10088.7417137483 LBFGS step = 0.000289909 Function value and RMS = -10088.7417137483 0.0002340949 after 19 LBFGS steps Proposed step size: 0.0000098400 New energy: -10088.7417137669 LBFGS step = 0.000009840 Function value and RMS = -10088.7417137669 0.0001066018 after 20 LBFGS steps Proposed step size: 0.0000604498 New energy: -10088.7417137325 LBFGS step = 0.000060450 Function value and RMS = -10088.7417137325 0.0000715416 after 21 LBFGS steps Proposed step size: 0.0001334326 New energy: -10088.7417137986 LBFGS step = 0.000133433 Function value and RMS = -10088.7417137986 0.0001013971 after 22 LBFGS steps Proposed step size: 0.0001710234 New energy: -10088.7417139411 LBFGS step = 0.000171023 Function value and RMS = -10088.7417139411 0.0001102326 after 23 LBFGS steps Proposed step size: 0.0004818274 New energy: -10088.7417137967 LBFGS step = 0.000481827 Function value and RMS = -10088.7417137967 0.0004190132 after 24 LBFGS steps Proposed step size: 0.0000282341 New energy: -10088.7417139858 LBFGS step = 0.000028234 Function value and RMS = -10088.7417139858 0.0001098449 after 25 LBFGS steps Proposed step size: 0.0000136470 New energy: -10088.7417139923 LBFGS step = 0.000013647 Function value and RMS = -10088.7417139923 0.0000700744 after 26 LBFGS steps Proposed step size: 0.0001109879 New energy: -10088.7417140668 LBFGS step = 0.000110988 Function value and RMS = -10088.7417140668 0.0000878925 after 27 LBFGS steps Proposed step size: 0.0001659121 New energy: -10088.7417140873 LBFGS step = 0.000165912 Function value and RMS = -10088.7417140873 0.0001153285 after 28 LBFGS steps Proposed step size: 0.0004187065 New energy: -10088.7417140948 LBFGS step = 0.000418707 Function value and RMS = -10088.7417140948 0.0002138660 after 29 LBFGS steps Proposed step size: 0.0000311215 New energy: -10088.7417141153 LBFGS step = 0.000031121 Function value and RMS = -10088.7417141153 0.0000787920 after 30 LBFGS steps Proposed step size: 0.0000255452 New energy: -10088.7417142158 LBFGS step = 0.000025545 Function value and RMS = -10088.7417142158 0.0000833992 after 31 LBFGS steps Proposed step size: 0.0001083827 New energy: -10088.7417141628 LBFGS step = 0.000108383 Function value and RMS = -10088.7417141628 0.0001014459 after 32 LBFGS steps Proposed step size: 0.0003563416 New energy: -10088.7417141795 LBFGS step = 0.000356342 Function value and RMS = -10088.7417141795 0.0003411807 after 33 LBFGS steps Proposed step size: 0.0000378274 New energy: -10088.7417142242 LBFGS step = 0.000037827 Function value and RMS = -10088.7417142242 0.0000972181 after 34 LBFGS steps Proposed step size: 0.0000729527 New energy: -10088.7417143108 LBFGS step = 0.000072953 Function value and RMS = -10088.7417143108 0.0000706210 after 35 LBFGS steps Proposed step size: 0.0001836830 New energy: -10088.7417142950 LBFGS step = 0.000183683 Function value and RMS = -10088.7417142950 0.0000897613 after 36 LBFGS steps Proposed step size: 0.0002385772 New energy: -10088.7417143239 LBFGS step = 0.000238577 Function value and RMS = -10088.7417143239 0.0001036656 after 37 LBFGS steps Proposed step size: 0.0006333208 New energy: -10088.7417143537 LBFGS step = 0.000633321 Function value and RMS = -10088.7417143537 0.0004253831 after 38 LBFGS steps Proposed step size: 0.0001079237 New energy: -10088.7417144394 LBFGS step = 0.000107924 Function value and RMS = -10088.7417144394 0.0000911387 after 39 LBFGS steps Proposed step size: 0.0000168544 New energy: -10088.7417145325 LBFGS step = 0.000016854 Function value and RMS = -10088.7417145325 0.0000686584 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006451481 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000687 Beginning of optimization cycle 104. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71787 -7.79683 -7.63891 -10088.741718363017 -10088.741718419828 -10088.741714532487 Predicted gradient component = 0.0000284053 Function value and RMS = -7.7968254275 0.0003679450 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0238455608 ,factor on device: 0.0238455608 ,G norm: 0.0238455608 Proposed step size: 0.0023845561 D,D2,D3,E+,E-,E = -7.71601 -7.79682 -7.63519 -10088.741718349978 -10088.741718431003 -10088.741714532487 Predicted gradient component = 0.0000405125 New energy: -7.7968211467 LBFGS step = 0.000056861 Function value and RMS = -7.7968211467 0.0031279675 after 1 LBFGS steps Eigenvalue % change = 0.000054905 Proposed step size: 0.000048624 D,D2,D3,E+,E-,E = -7.69738 -7.79683 -7.59794 -10088.741718352772 -10088.741718409583 -10088.741714532487 Predicted gradient component = 0.0000284053 New energy: -7.7968255260 LBFGS step = 0.000048624 Function value and RMS = -7.7968255260 0.0001684599 after 2 LBFGS steps Eigenvalue % change = 0.000056169 Diagonal inverse Hessian elements = 0.0002234889 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796826 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796826 -0.000000 0.500000 0.000159 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417145334 0.0000686584 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001058026 New energy: -10088.7417145474 LBFGS step = 0.000105803 Function value and RMS = -10088.7417145474 0.0000907591 after 1 LBFGS steps Proposed step size: 0.0002299389 New energy: -10088.7417145027 LBFGS step = 0.000229939 Function value and RMS = -10088.7417145027 0.0001398834 after 2 LBFGS steps Proposed step size: 0.0004305063 New energy: -10088.7417146303 LBFGS step = 0.000430506 Function value and RMS = -10088.7417146303 0.0001293659 after 3 LBFGS steps Proposed step size: 0.0001357711 New energy: -10088.7417145660 LBFGS step = 0.000135771 Function value and RMS = -10088.7417145660 0.0000788967 after 4 LBFGS steps Proposed step size: 0.0001935650 New energy: -10088.7417146610 LBFGS step = 0.000193565 Function value and RMS = -10088.7417146610 0.0000990734 after 5 LBFGS steps Proposed step size: 0.0001714647 New energy: -10088.7417147392 LBFGS step = 0.000171465 Function value and RMS = -10088.7417147392 0.0001383626 after 6 LBFGS steps Proposed step size: 0.0002537099 New energy: -10088.7417146526 LBFGS step = 0.000253710 Function value and RMS = -10088.7417146526 0.0001051327 after 7 LBFGS steps Proposed step size: 0.0002694094 New energy: -10088.7417147877 LBFGS step = 0.000269409 Function value and RMS = -10088.7417147877 0.0001341424 after 8 LBFGS steps Proposed step size: 0.0002290465 New energy: -10088.7417148789 LBFGS step = 0.000229046 Function value and RMS = -10088.7417148789 0.0001106088 after 9 LBFGS steps Proposed step size: 0.0000499181 New energy: -10088.7417148873 LBFGS step = 0.000049918 Function value and RMS = -10088.7417148873 0.0000977299 after 10 LBFGS steps Proposed step size: 0.0002188688 New energy: -10088.7417148901 LBFGS step = 0.000218869 Function value and RMS = -10088.7417148901 0.0001472731 after 11 LBFGS steps Proposed step size: 0.0002419060 New energy: -10088.7417149143 LBFGS step = 0.000241906 Function value and RMS = -10088.7417149143 0.0001370711 after 12 LBFGS steps Proposed step size: 0.0000698071 New energy: -10088.7417149749 LBFGS step = 0.000069807 Function value and RMS = -10088.7417149749 0.0000956979 after 13 LBFGS steps Proposed step size: 0.0002834102 New energy: -10088.7417149823 LBFGS step = 0.000283410 Function value and RMS = -10088.7417149823 0.0000900408 after 14 LBFGS steps Proposed step size: 0.0002276788 New energy: -10088.7417150242 LBFGS step = 0.000227679 Function value and RMS = -10088.7417150242 0.0001522480 after 15 LBFGS steps Proposed step size: 0.0001259641 New energy: -10088.7417150140 LBFGS step = 0.000125964 Function value and RMS = -10088.7417150140 0.0001019198 after 16 LBFGS steps Proposed step size: 0.0001633531 New energy: -10088.7417151118 LBFGS step = 0.000163353 Function value and RMS = -10088.7417151118 0.0000845016 after 17 LBFGS steps Proposed step size: 0.0001552727 New energy: -10088.7417151211 LBFGS step = 0.000155273 Function value and RMS = -10088.7417151211 0.0001291901 after 18 LBFGS steps Proposed step size: 0.0001351774 New energy: -10088.7417151053 LBFGS step = 0.000135177 Function value and RMS = -10088.7417151053 0.0000988792 after 19 LBFGS steps Proposed step size: 0.0002331029 New energy: -10088.7417152049 LBFGS step = 0.000233103 Function value and RMS = -10088.7417152049 0.0000977627 after 20 LBFGS steps Proposed step size: 0.0002734926 New energy: -10088.7417152459 LBFGS step = 0.000273493 Function value and RMS = -10088.7417152459 0.0001782956 after 21 LBFGS steps Proposed step size: 0.0000360042 New energy: -10088.7417152356 LBFGS step = 0.000036004 Function value and RMS = -10088.7417152356 0.0000979968 after 22 LBFGS steps Proposed step size: 0.0001020630 New energy: -10088.7417152096 LBFGS step = 0.000102063 Function value and RMS = -10088.7417152096 0.0000888520 after 23 LBFGS steps Proposed step size: 0.0001498521 New energy: -10088.7417152403 LBFGS step = 0.000149852 Function value and RMS = -10088.7417152403 0.0001002417 after 24 LBFGS steps Proposed step size: 0.0003111150 New energy: -10088.7417153306 LBFGS step = 0.000311115 Function value and RMS = -10088.7417153306 0.0001737712 after 25 LBFGS steps Proposed step size: 0.0003820624 New energy: -10088.7417153614 LBFGS step = 0.000382062 Function value and RMS = -10088.7417153614 0.0001076108 after 26 LBFGS steps Proposed step size: 0.0000506839 New energy: -10088.7417154247 LBFGS step = 0.000050684 Function value and RMS = -10088.7417154247 0.0000759582 after 27 LBFGS steps Proposed step size: 0.0001292411 New energy: -10088.7417154284 LBFGS step = 0.000129241 Function value and RMS = -10088.7417154284 0.0001085755 after 28 LBFGS steps Proposed step size: 0.0002075991 New energy: -10088.7417154815 LBFGS step = 0.000207599 Function value and RMS = -10088.7417154815 0.0001853687 after 29 LBFGS steps Proposed step size: 0.0000916330 New energy: -10088.7417154713 LBFGS step = 0.000091633 Function value and RMS = -10088.7417154713 0.0001148842 after 30 LBFGS steps Proposed step size: 0.0002964324 New energy: -10088.7417156221 LBFGS step = 0.000296432 Function value and RMS = -10088.7417156221 0.0000904456 after 31 LBFGS steps Proposed step size: 0.0001717715 New energy: -10088.7417155951 LBFGS step = 0.000171772 Function value and RMS = -10088.7417155951 0.0000997691 after 32 LBFGS steps Proposed step size: 0.0005920790 New energy: -10088.7417155346 LBFGS step = 0.000592079 Function value and RMS = -10088.7417155346 0.0003631584 after 33 LBFGS steps Proposed step size: 0.0000585633 New energy: -10088.7417156743 LBFGS step = 0.000058563 Function value and RMS = -10088.7417156743 0.0000945053 after 34 LBFGS steps Proposed step size: 0.0000311203 New energy: -10088.7417157432 LBFGS step = 0.000031120 Function value and RMS = -10088.7417157432 0.0000765585 after 35 LBFGS steps Proposed step size: 0.0000774371 New energy: -10088.7417157805 LBFGS step = 0.000077437 Function value and RMS = -10088.7417157805 0.0001014002 after 36 LBFGS steps Proposed step size: 0.0002544818 New energy: -10088.7417158671 LBFGS step = 0.000254482 Function value and RMS = -10088.7417158671 0.0001809747 after 37 LBFGS steps Proposed step size: 0.0003242669 New energy: -10088.7417158308 LBFGS step = 0.000324267 Function value and RMS = -10088.7417158308 0.0001126920 after 38 LBFGS steps Proposed step size: 0.0002730293 New energy: -10088.7417159006 LBFGS step = 0.000273029 Function value and RMS = -10088.7417159006 0.0000864366 after 39 LBFGS steps Proposed step size: 0.0004277811 New energy: -10088.7417159639 LBFGS step = 0.000427781 Function value and RMS = -10088.7417159639 0.0001698015 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006566657 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001698 Beginning of optimization cycle 105. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81752 -7.79719 -7.83785 -10088.741719836369 -10088.741719909012 -10088.741715963930 Predicted gradient component = 0.0000363216 Function value and RMS = -7.7971909804 0.0011750445 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0761515858 ,factor on device: 0.0761515858 ,G norm: 0.0761515858 Proposed step size: 0.0076151586 D,D2,D3,E+,E-,E = -7.76723 -7.79647 -7.73799 -10088.741719812155 -10088.741719882935 -10088.741715963930 Predicted gradient component = 0.0000353903 New energy: -7.7964737889 LBFGS step = 0.000579906 Function value and RMS = -7.7964737889 0.0398551827 after 1 LBFGS steps Eigenvalue % change = 0.009198922 Proposed step size: 0.000562688 D,D2,D3,E+,E-,E = -7.80262 -7.79719 -7.80805 -10088.741719843820 -10088.741719886661 -10088.741715963930 Predicted gradient component = 0.0000214204 New energy: -7.7971916340 LBFGS step = 0.000562688 Function value and RMS = -7.7971916340 0.0001474090 after 2 LBFGS steps Eigenvalue % change = 0.009206458 Proposed step size: 0.000002078 D,D2,D3,E+,E-,E = -7.81193 -7.79719 -7.82668 -10088.741719864309 -10088.741719875485 -10088.741715963930 Predicted gradient component = 0.0000055879 New energy: -7.7971916637 LBFGS step = 0.000002078 Function value and RMS = -7.7971916637 0.0001365023 after 3 LBFGS steps Eigenvalue % change = 0.000000380 Diagonal inverse Hessian elements = 0.0009173889 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797192 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797192 -0.000000 0.500000 0.000367 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417159779 0.0001698015 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001568410 New energy: -10088.7417159881 LBFGS step = 0.000156841 Function value and RMS = -10088.7417159881 0.0001235299 after 1 LBFGS steps Proposed step size: 0.0000818285 New energy: -10088.7417160030 LBFGS step = 0.000081828 Function value and RMS = -10088.7417160030 0.0001086510 after 2 LBFGS steps Proposed step size: 0.0002661144 New energy: -10088.7417160599 LBFGS step = 0.000266114 Function value and RMS = -10088.7417160599 0.0001438222 after 3 LBFGS steps Proposed step size: 0.0002822893 New energy: -10088.7417161167 LBFGS step = 0.000282289 Function value and RMS = -10088.7417161167 0.0001950328 after 4 LBFGS steps Proposed step size: 0.0000553596 New energy: -10088.7417161455 LBFGS step = 0.000055360 Function value and RMS = -10088.7417161455 0.0001115152 after 5 LBFGS steps Proposed step size: 0.0002319202 New energy: -10088.7417161772 LBFGS step = 0.000231920 Function value and RMS = -10088.7417161772 0.0000941710 after 6 LBFGS steps Proposed step size: 0.0002202907 New energy: -10088.7417162117 LBFGS step = 0.000220291 Function value and RMS = -10088.7417162117 0.0001077173 after 7 LBFGS steps Proposed step size: 0.0004451651 New energy: -10088.7417163337 LBFGS step = 0.000445165 Function value and RMS = -10088.7417163337 0.0001647207 after 8 LBFGS steps Proposed step size: 0.0006911528 New energy: -10088.7417162452 LBFGS step = 0.000691153 Function value and RMS = -10088.7417162452 0.0002396582 after 9 LBFGS steps Proposed step size: 0.0001766215 New energy: -10088.7417163569 LBFGS step = 0.000176622 Function value and RMS = -10088.7417163569 0.0000851871 after 10 LBFGS steps Proposed step size: 0.0000521256 New energy: -10088.7417163551 LBFGS step = 0.000052126 Function value and RMS = -10088.7417163551 0.0000856637 after 11 LBFGS steps Proposed step size: 0.0000874474 New energy: -10088.7417164417 LBFGS step = 0.000087447 Function value and RMS = -10088.7417164417 0.0001132586 after 12 LBFGS steps Proposed step size: 0.0003594948 New energy: -10088.7417165590 LBFGS step = 0.000359495 Function value and RMS = -10088.7417165590 0.0002396087 after 13 LBFGS steps Proposed step size: 0.0003159792 New energy: -10088.7417164948 LBFGS step = 0.000315979 Function value and RMS = -10088.7417164948 0.0001118353 after 14 LBFGS steps Proposed step size: 0.0002132292 New energy: -10088.7417165488 LBFGS step = 0.000213229 Function value and RMS = -10088.7417165488 0.0000852222 after 15 LBFGS steps Proposed step size: 0.0003049056 New energy: -10088.7417166140 LBFGS step = 0.000304906 Function value and RMS = -10088.7417166140 0.0001087673 after 16 LBFGS steps Proposed step size: 0.0003213609 New energy: -10088.7417166252 LBFGS step = 0.000321361 Function value and RMS = -10088.7417166252 0.0001678933 after 17 LBFGS steps Proposed step size: 0.0003020936 New energy: -10088.7417166866 LBFGS step = 0.000302094 Function value and RMS = -10088.7417166866 0.0001286609 after 18 LBFGS steps Proposed step size: 0.0001244799 New energy: -10088.7417167295 LBFGS step = 0.000124480 Function value and RMS = -10088.7417167295 0.0000993934 after 19 LBFGS steps Proposed step size: 0.0001585448 New energy: -10088.7417167732 LBFGS step = 0.000158545 Function value and RMS = -10088.7417167732 0.0001892401 after 20 LBFGS steps Proposed step size: 0.0000454215 New energy: -10088.7417167965 LBFGS step = 0.000045421 Function value and RMS = -10088.7417167965 0.0001222344 after 21 LBFGS steps Proposed step size: 0.0001253301 New energy: -10088.7417168831 LBFGS step = 0.000125330 Function value and RMS = -10088.7417168831 0.0001134665 after 22 LBFGS steps Proposed step size: 0.0003545143 New energy: -10088.7417169977 LBFGS step = 0.000354514 Function value and RMS = -10088.7417169977 0.0001220714 after 23 LBFGS steps Proposed step size: 0.0003997890 New energy: -10088.7417170126 LBFGS step = 0.000399789 Function value and RMS = -10088.7417170126 0.0002377358 after 24 LBFGS steps Proposed step size: 0.0001644203 New energy: -10088.7417170014 LBFGS step = 0.000164420 Function value and RMS = -10088.7417170014 0.0001182573 after 25 LBFGS steps Proposed step size: 0.0001385837 New energy: -10088.7417170657 LBFGS step = 0.000138584 Function value and RMS = -10088.7417170657 0.0000965569 after 26 LBFGS steps Proposed step size: 0.0001286755 New energy: -10088.7417170526 LBFGS step = 0.000128676 Function value and RMS = -10088.7417170526 0.0001143272 after 27 LBFGS steps Proposed step size: 0.0002286771 New energy: -10088.7417171737 LBFGS step = 0.000228677 Function value and RMS = -10088.7417171737 0.0001384062 after 28 LBFGS steps Proposed step size: 0.0004379527 New energy: -10088.7417171393 LBFGS step = 0.000437953 Function value and RMS = -10088.7417171393 0.0002582277 after 29 LBFGS steps Proposed step size: 0.0000422607 New energy: -10088.7417172138 LBFGS step = 0.000042261 Function value and RMS = -10088.7417172138 0.0000857141 after 30 LBFGS steps Proposed step size: 0.0000191718 New energy: -10088.7417173088 LBFGS step = 0.000019172 Function value and RMS = -10088.7417173088 0.0000849874 after 31 LBFGS steps Proposed step size: 0.0001404011 New energy: -10088.7417172268 LBFGS step = 0.000140401 Function value and RMS = -10088.7417172268 0.0001107219 after 32 LBFGS steps Proposed step size: 0.0003106912 New energy: -10088.7417173851 LBFGS step = 0.000310691 Function value and RMS = -10088.7417173851 0.0002366377 after 33 LBFGS steps Proposed step size: 0.0002565989 New energy: -10088.7417174065 LBFGS step = 0.000256599 Function value and RMS = -10088.7417174065 0.0001154003 after 34 LBFGS steps Proposed step size: 0.0001958579 New energy: -10088.7417174205 LBFGS step = 0.000195858 Function value and RMS = -10088.7417174205 0.0000899631 after 35 LBFGS steps Proposed step size: 0.0002293399 New energy: -10088.7417174354 LBFGS step = 0.000229340 Function value and RMS = -10088.7417174354 0.0001131637 after 36 LBFGS steps Proposed step size: 0.0003046922 New energy: -10088.7417174624 LBFGS step = 0.000304692 Function value and RMS = -10088.7417174624 0.0001841738 after 37 LBFGS steps Proposed step size: 0.0002582685 New energy: -10088.7417175556 LBFGS step = 0.000258269 Function value and RMS = -10088.7417175556 0.0001197445 after 38 LBFGS steps Proposed step size: 0.0000976464 New energy: -10088.7417176282 LBFGS step = 0.000097646 Function value and RMS = -10088.7417176282 0.0000935206 after 39 LBFGS steps Proposed step size: 0.0001691365 New energy: -10088.7417176161 LBFGS step = 0.000169136 Function value and RMS = -10088.7417176161 0.0001581666 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007057899 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001582 Beginning of optimization cycle 106. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.88365 -7.79730 -7.97000 -10088.741721522994 -10088.741721592844 -10088.741717616096 Predicted gradient component = 0.0000349246 Function value and RMS = -7.7972957708 0.0011836025 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0767062109 ,factor on device: 0.0767062109 ,G norm: 0.0767062109 Proposed step size: 0.0076706211 D,D2,D3,E+,E-,E = -7.90413 -7.79657 -8.01170 -10088.741721516475 -10088.741721619852 -10088.741717616096 Predicted gradient component = 0.0000516884 New energy: -7.7965705668 LBFGS step = 0.000588384 Function value and RMS = -7.7965705668 0.0400998212 after 1 LBFGS steps Eigenvalue % change = 0.009301577 Proposed step size: 0.000570451 D,D2,D3,E+,E-,E = -7.88085 -7.79730 -7.96441 -10088.741721517406 -10088.741721595638 -10088.741717616096 Predicted gradient component = 0.0000391155 New energy: -7.7972964664 LBFGS step = 0.000570451 Function value and RMS = -7.7972964664 0.0002015039 after 2 LBFGS steps Eigenvalue % change = 0.009309632 Proposed step size: 0.000002864 D,D2,D3,E+,E-,E = -7.87247 -7.79730 -7.94764 -10088.741721514612 -10088.741721590050 -10088.741717616096 Predicted gradient component = 0.0000377186 New energy: -7.7972965153 LBFGS step = 0.000002864 Function value and RMS = -7.7972965153 0.0001809298 after 3 LBFGS steps Eigenvalue % change = 0.000000627 Diagonal inverse Hessian elements = 0.0010203651 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797297 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797297 0.000000 0.500000 0.000227 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417176217 0.0001581666 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001548707 New energy: -10088.7417176617 LBFGS step = 0.000154871 Function value and RMS = -10088.7417176617 0.0001405078 after 1 LBFGS steps Proposed step size: 0.0001767569 New energy: -10088.7417176794 LBFGS step = 0.000176757 Function value and RMS = -10088.7417176794 0.0001154491 after 2 LBFGS steps Proposed step size: 0.0004615881 New energy: -10088.7417177809 LBFGS step = 0.000461588 Function value and RMS = -10088.7417177809 0.0001721232 after 3 LBFGS steps Proposed step size: 0.0002517390 New energy: -10088.7417178433 LBFGS step = 0.000251739 Function value and RMS = -10088.7417178433 0.0001368210 after 4 LBFGS steps Proposed step size: 0.0000074092 New energy: -10088.7417178676 LBFGS step = 0.000007409 Function value and RMS = -10088.7417178676 0.0001001900 after 5 LBFGS steps Proposed step size: 0.0001611439 New energy: -10088.7417178666 LBFGS step = 0.000161144 Function value and RMS = -10088.7417178666 0.0001047596 after 6 LBFGS steps Proposed step size: 0.0001728800 New energy: -10088.7417178098 LBFGS step = 0.000172880 Function value and RMS = -10088.7417178098 0.0001621486 after 7 LBFGS steps Proposed step size: 0.0001237703 New energy: -10088.7417179774 LBFGS step = 0.000123770 Function value and RMS = -10088.7417179774 0.0001242659 after 8 LBFGS steps Proposed step size: 0.0004582359 New energy: -10088.7417180436 LBFGS step = 0.000458236 Function value and RMS = -10088.7417180436 0.0001150133 after 9 LBFGS steps Proposed step size: 0.0002125617 New energy: -10088.7417180734 LBFGS step = 0.000212562 Function value and RMS = -10088.7417180734 0.0001661494 after 10 LBFGS steps Proposed step size: 0.0000279844 New energy: -10088.7417181637 LBFGS step = 0.000027984 Function value and RMS = -10088.7417181637 0.0001147834 after 11 LBFGS steps Proposed step size: 0.0001798493 New energy: -10088.7417181572 LBFGS step = 0.000179849 Function value and RMS = -10088.7417181572 0.0001024853 after 12 LBFGS steps Proposed step size: 0.0001775799 New energy: -10088.7417181730 LBFGS step = 0.000177580 Function value and RMS = -10088.7417181730 0.0001182639 after 13 LBFGS steps Proposed step size: 0.0005889928 New energy: -10088.7417182382 LBFGS step = 0.000588993 Function value and RMS = -10088.7417182382 0.0003313553 after 14 LBFGS steps Proposed step size: 0.0000627266 New energy: -10088.7417182447 LBFGS step = 0.000062727 Function value and RMS = -10088.7417182447 0.0000972513 after 15 LBFGS steps Proposed step size: 0.0000304274 New energy: -10088.7417182950 LBFGS step = 0.000030427 Function value and RMS = -10088.7417182950 0.0000855476 after 16 LBFGS steps Proposed step size: 0.0001885398 New energy: -10088.7417183528 LBFGS step = 0.000188540 Function value and RMS = -10088.7417183528 0.0001124969 after 17 LBFGS steps Proposed step size: 0.0002677376 New energy: -10088.7417184403 LBFGS step = 0.000267738 Function value and RMS = -10088.7417184403 0.0001820105 after 18 LBFGS steps Proposed step size: 0.0003607158 New energy: -10088.7417184962 LBFGS step = 0.000360716 Function value and RMS = -10088.7417184962 0.0001071046 after 19 LBFGS steps Proposed step size: 0.0001951961 New energy: -10088.7417184794 LBFGS step = 0.000195196 Function value and RMS = -10088.7417184794 0.0000905623 after 20 LBFGS steps Proposed step size: 0.0003084841 New energy: -10088.7417185642 LBFGS step = 0.000308484 Function value and RMS = -10088.7417185642 0.0001842514 after 21 LBFGS steps Proposed step size: 0.0001048403 New energy: -10088.7417185605 LBFGS step = 0.000104840 Function value and RMS = -10088.7417185605 0.0001264671 after 22 LBFGS steps Proposed step size: 0.0000733703 New energy: -10088.7417185912 LBFGS step = 0.000073370 Function value and RMS = -10088.7417185912 0.0001114806 after 23 LBFGS steps Proposed step size: 0.0002503199 New energy: -10088.7417186722 LBFGS step = 0.000250320 Function value and RMS = -10088.7417186722 0.0001253657 after 24 LBFGS steps Proposed step size: 0.0002552364 New energy: -10088.7417186853 LBFGS step = 0.000255236 Function value and RMS = -10088.7417186853 0.0002210644 after 25 LBFGS steps Proposed step size: 0.0001263433 New energy: -10088.7417187179 LBFGS step = 0.000126343 Function value and RMS = -10088.7417187179 0.0001252437 after 26 LBFGS steps Proposed step size: 0.0002438698 New energy: -10088.7417188575 LBFGS step = 0.000243870 Function value and RMS = -10088.7417188575 0.0001030909 after 27 LBFGS steps Proposed step size: 0.0002093893 New energy: -10088.7417188585 LBFGS step = 0.000209389 Function value and RMS = -10088.7417188585 0.0001224800 after 28 LBFGS steps Proposed step size: 0.0003807531 New energy: -10088.7417189339 LBFGS step = 0.000380753 Function value and RMS = -10088.7417189339 0.0001648230 after 29 LBFGS steps Proposed step size: 0.0005879626 New energy: -10088.7417189982 LBFGS step = 0.000587963 Function value and RMS = -10088.7417189982 0.0002328243 after 30 LBFGS steps Proposed step size: 0.0000758864 New energy: -10088.7417190513 LBFGS step = 0.000075886 Function value and RMS = -10088.7417190513 0.0000929476 after 31 LBFGS steps Proposed step size: 0.0000107822 New energy: -10088.7417190950 LBFGS step = 0.000010782 Function value and RMS = -10088.7417190950 0.0001011925 after 32 LBFGS steps Proposed step size: 0.0001611277 New energy: -10088.7417191314 LBFGS step = 0.000161128 Function value and RMS = -10088.7417191314 0.0001258606 after 33 LBFGS steps Proposed step size: 0.0004920025 New energy: -10088.7417191369 LBFGS step = 0.000492003 Function value and RMS = -10088.7417191369 0.0003080886 after 34 LBFGS steps Proposed step size: 0.0002266751 New energy: -10088.7417192180 LBFGS step = 0.000226675 Function value and RMS = -10088.7417192180 0.0001111201 after 35 LBFGS steps Proposed step size: 0.0001894899 New energy: -10088.7417192226 LBFGS step = 0.000189490 Function value and RMS = -10088.7417192226 0.0000853681 after 36 LBFGS steps Proposed step size: 0.0002906414 New energy: -10088.7417193316 LBFGS step = 0.000290641 Function value and RMS = -10088.7417193316 0.0001118289 after 37 LBFGS steps Proposed step size: 0.0003363922 New energy: -10088.7417193810 LBFGS step = 0.000336392 Function value and RMS = -10088.7417193810 0.0001479119 after 38 LBFGS steps Proposed step size: 0.0005890611 New energy: -10088.7417194387 LBFGS step = 0.000589061 Function value and RMS = -10088.7417194387 0.0002094139 after 39 LBFGS steps Proposed step size: 0.0000515351 New energy: -10088.7417194676 LBFGS step = 0.000051535 Function value and RMS = -10088.7417194676 0.0000950243 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003554671 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000950 Beginning of optimization cycle 107. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.67224 -7.79734 -7.54713 -10088.741723296233 -10088.741723311134 -10088.741719467565 Predicted gradient component = 0.0000074506 Function value and RMS = -7.7973368852 0.0009575840 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0620585337 ,factor on device: 0.0620585337 ,G norm: 0.0620585337 Proposed step size: 0.0062058534 D,D2,D3,E+,E-,E = -7.70297 -7.79704 -7.60890 -10088.741723330691 -10088.741723307408 -10088.741719467565 Predicted gradient component = -0.0000116415 New energy: -7.7970353587 LBFGS step = 0.000385126 Function value and RMS = -7.7970353587 0.0257856375 after 1 LBFGS steps Eigenvalue % change = 0.003867194 Proposed step size: 0.000370323 D,D2,D3,E+,E-,E = -7.70204 -7.79734 -7.60674 -10088.741723312996 -10088.741723324172 -10088.741719467565 Predicted gradient component = 0.0000055879 New energy: -7.7973373448 LBFGS step = 0.000370323 Function value and RMS = -7.7973373448 0.0001759767 after 2 LBFGS steps Eigenvalue % change = 0.003872938 Proposed step size: 0.000002525 D,D2,D3,E+,E-,E = -7.69179 -7.79734 -7.58625 -10088.741723327897 -10088.741723299026 -10088.741719467565 Predicted gradient component = -0.0000144355 New energy: -7.7973373700 LBFGS step = 0.000002525 Function value and RMS = -7.7973373700 0.0001589258 after 3 LBFGS steps Eigenvalue % change = 0.000000323 Diagonal inverse Hessian elements = 0.0010049431 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797337 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797337 0.000000 0.500000 0.000087 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417194610 0.0000950243 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000468350 New energy: -10088.7417194825 LBFGS step = 0.000046835 Function value and RMS = -10088.7417194825 0.0001098122 after 1 LBFGS steps Proposed step size: 0.0001140024 New energy: -10088.7417195439 LBFGS step = 0.000114002 Function value and RMS = -10088.7417195439 0.0001289930 after 2 LBFGS steps Proposed step size: 0.0005300634 New energy: -10088.7417195365 LBFGS step = 0.000530063 Function value and RMS = -10088.7417195365 0.0003381232 after 3 LBFGS steps Proposed step size: 0.0001787773 New energy: -10088.7417196445 LBFGS step = 0.000178777 Function value and RMS = -10088.7417196445 0.0001124596 after 4 LBFGS steps Proposed step size: 0.0001927557 New energy: -10088.7417196957 LBFGS step = 0.000192756 Function value and RMS = -10088.7417196957 0.0000833609 after 5 LBFGS steps Proposed step size: 0.0003293388 New energy: -10088.7417197153 LBFGS step = 0.000329339 Function value and RMS = -10088.7417197153 0.0001110880 after 6 LBFGS steps Proposed step size: 0.0003335678 New energy: -10088.7417197535 LBFGS step = 0.000333568 Function value and RMS = -10088.7417197535 0.0001268385 after 7 LBFGS steps Proposed step size: 0.0007190472 New energy: -10088.7417196976 LBFGS step = 0.000719047 Function value and RMS = -10088.7417196976 0.0004224948 after 8 LBFGS steps Proposed step size: 0.0001864977 New energy: -10088.7417199099 LBFGS step = 0.000186498 Function value and RMS = -10088.7417199099 0.0000968383 after 9 LBFGS steps Proposed step size: 0.0000761765 New energy: -10088.7417198392 LBFGS step = 0.000076176 Function value and RMS = -10088.7417198392 0.0000768161 after 10 LBFGS steps Proposed step size: 0.0000344457 New energy: -10088.7417198783 LBFGS step = 0.000034446 Function value and RMS = -10088.7417198783 0.0001072480 after 11 LBFGS steps Proposed step size: 0.0002259931 New energy: -10088.7417198932 LBFGS step = 0.000225993 Function value and RMS = -10088.7417198932 0.0001229354 after 12 LBFGS steps Proposed step size: 0.0007309429 New energy: -10088.7417199342 LBFGS step = 0.000730943 Function value and RMS = -10088.7417199342 0.0003690094 after 13 LBFGS steps Proposed step size: 0.0000234372 New energy: -10088.7417200487 LBFGS step = 0.000023437 Function value and RMS = -10088.7417200487 0.0000891559 after 14 LBFGS steps Proposed step size: 0.0000821847 New energy: -10088.7417201065 LBFGS step = 0.000082185 Function value and RMS = -10088.7417201065 0.0000765007 after 15 LBFGS steps Proposed step size: 0.0002690908 New energy: -10088.7417201130 LBFGS step = 0.000269091 Function value and RMS = -10088.7417201130 0.0001101512 after 16 LBFGS steps Proposed step size: 0.0002797793 New energy: -10088.7417201204 LBFGS step = 0.000279779 Function value and RMS = -10088.7417201204 0.0001683800 after 17 LBFGS steps Proposed step size: 0.0004138059 New energy: -10088.7417201968 LBFGS step = 0.000413806 Function value and RMS = -10088.7417201968 0.0001302654 after 18 LBFGS steps Proposed step size: 0.0000622429 New energy: -10088.7417202089 LBFGS step = 0.000062243 Function value and RMS = -10088.7417202089 0.0000883934 after 19 LBFGS steps Proposed step size: 0.0000706493 New energy: -10088.7417202517 LBFGS step = 0.000070649 Function value and RMS = -10088.7417202517 0.0001284504 after 20 LBFGS steps Proposed step size: 0.0001813677 New energy: -10088.7417203533 LBFGS step = 0.000181368 Function value and RMS = -10088.7417203533 0.0001700495 after 21 LBFGS steps Proposed step size: 0.0002195579 New energy: -10088.7417203113 LBFGS step = 0.000219558 Function value and RMS = -10088.7417203113 0.0001310388 after 22 LBFGS steps Proposed step size: 0.0006138266 New energy: -10088.7417204333 LBFGS step = 0.000613827 Function value and RMS = -10088.7417204333 0.0001652417 after 23 LBFGS steps Proposed step size: 0.0003748125 New energy: -10088.7417204333 LBFGS step = 0.000374813 Function value and RMS = -10088.7417204333 0.0001683484 after 24 LBFGS steps Proposed step size: 0.0000347699 New energy: -10088.7417204650 LBFGS step = 0.000034770 Function value and RMS = -10088.7417204650 0.0001263720 after 25 LBFGS steps Proposed step size: 0.0002516257 New energy: -10088.7417205814 LBFGS step = 0.000251626 Function value and RMS = -10088.7417205814 0.0001099846 after 26 LBFGS steps Proposed step size: 0.0002395409 New energy: -10088.7417206271 LBFGS step = 0.000239541 Function value and RMS = -10088.7417206271 0.0001628631 after 27 LBFGS steps Proposed step size: 0.0002102943 New energy: -10088.7417206783 LBFGS step = 0.000210294 Function value and RMS = -10088.7417206783 0.0001323964 after 28 LBFGS steps Proposed step size: 0.0005624560 New energy: -10088.7417207472 LBFGS step = 0.000562456 Function value and RMS = -10088.7417207472 0.0001804002 after 29 LBFGS steps Proposed step size: 0.0003923780 New energy: -10088.7417207640 LBFGS step = 0.000392378 Function value and RMS = -10088.7417207640 0.0001861080 after 30 LBFGS steps Proposed step size: 0.0000862525 New energy: -10088.7417207658 LBFGS step = 0.000086252 Function value and RMS = -10088.7417207658 0.0001058941 after 31 LBFGS steps Proposed step size: 0.0000165914 New energy: -10088.7417209269 LBFGS step = 0.000016591 Function value and RMS = -10088.7417209269 0.0000948666 after 32 LBFGS steps Proposed step size: 0.0001766952 New energy: -10088.7417209195 LBFGS step = 0.000176695 Function value and RMS = -10088.7417209195 0.0001222887 after 33 LBFGS steps Proposed step size: 0.0004209460 New energy: -10088.7417209400 LBFGS step = 0.000420946 Function value and RMS = -10088.7417209400 0.0002457274 after 34 LBFGS steps Proposed step size: 0.0004839088 New energy: -10088.7417210387 LBFGS step = 0.000483909 Function value and RMS = -10088.7417210387 0.0001135989 after 35 LBFGS steps Proposed step size: 0.0002108501 New energy: -10088.7417210992 LBFGS step = 0.000210850 Function value and RMS = -10088.7417210992 0.0000905224 after 36 LBFGS steps Proposed step size: 0.0003335662 New energy: -10088.7417211905 LBFGS step = 0.000333566 Function value and RMS = -10088.7417211905 0.0001457126 after 37 LBFGS steps Proposed step size: 0.0003259379 New energy: -10088.7417211682 LBFGS step = 0.000325938 Function value and RMS = -10088.7417211682 0.0001934228 after 38 LBFGS steps Proposed step size: 0.0000407965 New energy: -10088.7417211998 LBFGS step = 0.000040797 Function value and RMS = -10088.7417211998 0.0001209780 after 39 LBFGS steps Proposed step size: 0.0001775594 New energy: -10088.7417212669 LBFGS step = 0.000177559 Function value and RMS = -10088.7417212669 0.0001052364 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008197213 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001052 Beginning of optimization cycle 108. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80355 -7.79735 -7.80975 -10088.741725148633 -10088.741725188680 -10088.741721266881 Predicted gradient component = 0.0000200234 Function value and RMS = -7.7973527585 0.0013165279 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0853207584 ,factor on device: 0.0853207584 ,G norm: 0.0853207584 Proposed step size: 0.0085320758 D,D2,D3,E+,E-,E = -7.79424 -7.79627 -7.79220 -10088.741725144908 -10088.741725183092 -10088.741721266881 Predicted gradient component = 0.0000190921 New energy: -7.7962748644 Function increased from -7.7973527585 to -7.7962748644 - reducing step size to 0.0000727963 D,D2,D3,E+,E-,E = -7.77468 -7.79735 -7.75201 -10088.741725124419 -10088.741725184023 -10088.741721266881 Predicted gradient component = 0.0000298023 New energy: -7.7973475638 LBFGS step = 0.000072796 Function value and RMS = -7.7973475638 0.0037022359 after 1 LBFGS steps Eigenvalue % change = 0.000066621 Proposed step size: 0.000052081 D,D2,D3,E+,E-,E = -7.80169 -7.79735 -7.80602 -10088.741725139320 -10088.741725196131 -10088.741721266881 Predicted gradient component = 0.0000284053 New energy: -7.7973536662 LBFGS step = 0.000052081 Function value and RMS = -7.7973536662 0.0002418214 after 2 LBFGS steps Eigenvalue % change = 0.000078262 Diagonal inverse Hessian elements = 0.0002174949 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797354 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797354 0.000000 0.500000 0.000049 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417212538 0.0001052364 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001787733 New energy: -10088.7417212687 LBFGS step = 0.000178773 Function value and RMS = -10088.7417212687 0.0001226896 after 1 LBFGS steps Proposed step size: 0.0006674299 New energy: -10088.7417213572 LBFGS step = 0.000667430 Function value and RMS = -10088.7417213572 0.0001855413 after 2 LBFGS steps Proposed step size: 0.0002427358 New energy: -10088.7417214103 LBFGS step = 0.000242736 Function value and RMS = -10088.7417214103 0.0001291976 after 3 LBFGS steps Proposed step size: 0.0000705674 New energy: -10088.7417214662 LBFGS step = 0.000070567 Function value and RMS = -10088.7417214662 0.0001213247 after 4 LBFGS steps Proposed step size: 0.0002252221 New energy: -10088.7417215202 LBFGS step = 0.000225222 Function value and RMS = -10088.7417215202 0.0001575310 after 5 LBFGS steps Proposed step size: 0.0004295037 New energy: -10088.7417215519 LBFGS step = 0.000429504 Function value and RMS = -10088.7417215519 0.0002314695 after 6 LBFGS steps Proposed step size: 0.0001009109 New energy: -10088.7417215966 LBFGS step = 0.000100911 Function value and RMS = -10088.7417215966 0.0001279502 after 7 LBFGS steps Proposed step size: 0.0002885776 New energy: -10088.7417216729 LBFGS step = 0.000288578 Function value and RMS = -10088.7417216729 0.0001120956 after 8 LBFGS steps Proposed step size: 0.0002353314 New energy: -10088.7417217670 LBFGS step = 0.000235331 Function value and RMS = -10088.7417217670 0.0001239174 after 9 LBFGS steps Proposed step size: 0.0007897671 New energy: -10088.7417217921 LBFGS step = 0.000789767 Function value and RMS = -10088.7417217921 0.0003947419 after 10 LBFGS steps Proposed step size: 0.0000773077 New energy: -10088.7417219672 LBFGS step = 0.000077308 Function value and RMS = -10088.7417219672 0.0001119070 after 11 LBFGS steps Proposed step size: 0.0000112500 New energy: -10088.7417219225 LBFGS step = 0.000011250 Function value and RMS = -10088.7417219225 0.0000897838 after 12 LBFGS steps Proposed step size: 0.0001421375 New energy: -10088.7417219765 LBFGS step = 0.000142138 Function value and RMS = -10088.7417219765 0.0001188519 after 13 LBFGS steps Proposed step size: 0.0003734886 New energy: -10088.7417220362 LBFGS step = 0.000373489 Function value and RMS = -10088.7417220362 0.0001920032 after 14 LBFGS steps Proposed step size: 0.0004977379 New energy: -10088.7417221516 LBFGS step = 0.000497738 Function value and RMS = -10088.7417221516 0.0001339775 after 15 LBFGS steps Proposed step size: 0.0002985085 New energy: -10088.7417221116 LBFGS step = 0.000298509 Function value and RMS = -10088.7417221116 0.0001046608 after 16 LBFGS steps Proposed step size: 0.0004498265 New energy: -10088.7417222401 LBFGS step = 0.000449826 Function value and RMS = -10088.7417222401 0.0001536519 after 17 LBFGS steps Proposed step size: 0.0001392060 New energy: -10088.7417222951 LBFGS step = 0.000139206 Function value and RMS = -10088.7417222951 0.0001395738 after 18 LBFGS steps Proposed step size: 0.0001436984 New energy: -10088.7417223379 LBFGS step = 0.000143698 Function value and RMS = -10088.7417223379 0.0001263525 after 19 LBFGS steps Proposed step size: 0.0003867469 New energy: -10088.7417223714 LBFGS step = 0.000386747 Function value and RMS = -10088.7417223714 0.0001753676 after 20 LBFGS steps Proposed step size: 0.0003447973 New energy: -10088.7417224161 LBFGS step = 0.000344797 Function value and RMS = -10088.7417224161 0.0001621119 after 21 LBFGS steps Proposed step size: 0.0001279440 New energy: -10088.7417224878 LBFGS step = 0.000127944 Function value and RMS = -10088.7417224878 0.0001163403 after 22 LBFGS steps Proposed step size: 0.0003920815 New energy: -10088.7417225158 LBFGS step = 0.000392082 Function value and RMS = -10088.7417225158 0.0001149746 after 23 LBFGS steps Proposed step size: 0.0002319257 New energy: -10088.7417225745 LBFGS step = 0.000231926 Function value and RMS = -10088.7417225745 0.0001548661 after 24 LBFGS steps Proposed step size: 0.0002460207 New energy: -10088.7417226145 LBFGS step = 0.000246021 Function value and RMS = -10088.7417226145 0.0001330922 after 25 LBFGS steps Proposed step size: 0.0005372491 New energy: -10088.7417227253 LBFGS step = 0.000537249 Function value and RMS = -10088.7417227253 0.0002408130 after 26 LBFGS steps Proposed step size: 0.0001176060 New energy: -10088.7417228036 LBFGS step = 0.000117606 Function value and RMS = -10088.7417228036 0.0001177436 after 27 LBFGS steps Proposed step size: 0.0000069904 New energy: -10088.7417227356 LBFGS step = 0.000006990 Function value and RMS = -10088.7417227356 0.0001005625 after 28 LBFGS steps Proposed step size: 0.0002168616 New energy: -10088.7417228390 LBFGS step = 0.000216862 Function value and RMS = -10088.7417228390 0.0001241134 after 29 LBFGS steps Proposed step size: 0.0004494094 New energy: -10088.7417228399 LBFGS step = 0.000449409 Function value and RMS = -10088.7417228399 0.0002516172 after 30 LBFGS steps Proposed step size: 0.0000718059 New energy: -10088.7417229079 LBFGS step = 0.000071806 Function value and RMS = -10088.7417229079 0.0001199534 after 31 LBFGS steps Proposed step size: 0.0002213974 New energy: -10088.7417229917 LBFGS step = 0.000221397 Function value and RMS = -10088.7417229917 0.0000854075 after 32 LBFGS steps Proposed step size: 0.0002421123 New energy: -10088.7417229367 LBFGS step = 0.000242112 Function value and RMS = -10088.7417229367 0.0001128033 after 33 LBFGS steps Proposed step size: 0.0003563236 New energy: -10088.7417230206 LBFGS step = 0.000356324 Function value and RMS = -10088.7417230206 0.0001250829 after 34 LBFGS steps Proposed step size: 0.0007720576 New energy: -10088.7417229032 LBFGS step = 0.000772058 Function value and RMS = -10088.7417229032 0.0005682455 after 35 LBFGS steps Proposed step size: 0.0002489264 New energy: -10088.7417231426 LBFGS step = 0.000248926 Function value and RMS = -10088.7417231426 0.0001049734 after 36 LBFGS steps Proposed step size: 0.0000221551 New energy: -10088.7417231062 LBFGS step = 0.000022155 Function value and RMS = -10088.7417231062 0.0000783812 after 37 LBFGS steps Proposed step size: 0.0001370051 New energy: -10088.7417232841 LBFGS step = 0.000137005 Function value and RMS = -10088.7417232841 0.0001068778 after 38 LBFGS steps Proposed step size: 0.0002658692 New energy: -10088.7417232962 LBFGS step = 0.000265869 Function value and RMS = -10088.7417232962 0.0001240521 after 39 LBFGS steps Proposed step size: 0.0009771529 New energy: -10088.7417232748 LBFGS step = 0.000977153 Function value and RMS = -10088.7417232748 0.0004837369 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004676068 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0004837 Beginning of optimization cycle 109. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78213 -7.79708 -7.76719 -10088.741727165878 -10088.741727165878 -10088.741723274812 Predicted gradient component = 0.0000000000 Function value and RMS = -7.7970757339 0.0015011134 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0972832664 ,factor on device: 0.0972832664 ,G norm: 0.0972832664 Proposed step size: 0.0097283266 D,D2,D3,E+,E-,E = -7.75419 -7.79530 -7.71308 -10088.741727180779 -10088.741727123037 -10088.741723274812 Predicted gradient component = -0.0000288710 New energy: -7.7953048086 Function increased from -7.7970757339 to -7.7953048086 - reducing step size to 0.0000946403 D,D2,D3,E+,E-,E = -7.76350 -7.79707 -7.72994 -10088.741727189161 -10088.741727123968 -10088.741723274812 Predicted gradient component = -0.0000325963 New energy: -7.7970663284 LBFGS step = 0.000094640 Function value and RMS = -7.7970663284 0.0048991044 after 1 LBFGS steps Eigenvalue % change = 0.000120628 Proposed step size: 0.000069731 D,D2,D3,E+,E-,E = -7.75233 -7.79708 -7.70758 -10088.741727144457 -10088.741727157496 -10088.741723274812 Predicted gradient component = 0.0000065193 New energy: -7.7970770395 LBFGS step = 0.000069731 Function value and RMS = -7.7970770395 0.0003311373 after 2 LBFGS steps Eigenvalue % change = 0.000137373 Proposed step size: 0.000004853 D,D2,D3,E+,E-,E = -7.81473 -7.79708 -7.83238 -10088.741727194749 -10088.741727169603 -10088.741723274812 Predicted gradient component = -0.0000125729 New energy: -7.7970771132 LBFGS step = 0.000004853 Function value and RMS = -7.7970771132 0.0002759882 after 3 LBFGS steps Eigenvalue % change = 0.000000945 Diagonal inverse Hessian elements = 0.0006784055 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797077 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797077 0.000000 0.500000 0.000076 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417232739 0.0004837369 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001592229 New energy: -10088.7417233987 LBFGS step = 0.000159223 Function value and RMS = -10088.7417233987 0.0000984630 after 1 LBFGS steps Proposed step size: 0.0000269604 New energy: -10088.7417234238 LBFGS step = 0.000026960 Function value and RMS = -10088.7417234238 0.0000849961 after 2 LBFGS steps Proposed step size: 0.0002198802 New energy: -10088.7417234704 LBFGS step = 0.000219880 Function value and RMS = -10088.7417234704 0.0001121777 after 3 LBFGS steps Proposed step size: 0.0003681962 New energy: -10088.7417235440 LBFGS step = 0.000368196 Function value and RMS = -10088.7417235440 0.0001779376 after 4 LBFGS steps Proposed step size: 0.0006330467 New energy: -10088.7417236269 LBFGS step = 0.000633047 Function value and RMS = -10088.7417236269 0.0001764850 after 5 LBFGS steps Proposed step size: 0.0001152002 New energy: -10088.7417236166 LBFGS step = 0.000115200 Function value and RMS = -10088.7417236166 0.0001048353 after 6 LBFGS steps Proposed step size: 0.0001455404 New energy: -10088.7417237423 LBFGS step = 0.000145540 Function value and RMS = -10088.7417237423 0.0001185659 after 7 LBFGS steps Proposed step size: 0.0002227265 New energy: -10088.7417237274 LBFGS step = 0.000222727 Function value and RMS = -10088.7417237274 0.0001464674 after 8 LBFGS steps Proposed step size: 0.0004657013 New energy: -10088.7417238010 LBFGS step = 0.000465701 Function value and RMS = -10088.7417238010 0.0001358452 after 9 LBFGS steps Proposed step size: 0.0004174540 New energy: -10088.7417239444 LBFGS step = 0.000417454 Function value and RMS = -10088.7417239444 0.0001780576 after 10 LBFGS steps Proposed step size: 0.0001165327 New energy: -10088.7417239463 LBFGS step = 0.000116533 Function value and RMS = -10088.7417239463 0.0001140128 after 11 LBFGS steps Proposed step size: 0.0001484321 New energy: -10088.7417239388 LBFGS step = 0.000148432 Function value and RMS = -10088.7417239388 0.0001109400 after 12 LBFGS steps Proposed step size: 0.0002800785 New energy: -10088.7417240096 LBFGS step = 0.000280078 Function value and RMS = -10088.7417240096 0.0001569233 after 13 LBFGS steps Proposed step size: 0.0004150076 New energy: -10088.7417240683 LBFGS step = 0.000415008 Function value and RMS = -10088.7417240683 0.0001356041 after 14 LBFGS steps Proposed step size: 0.0002329928 New energy: -10088.7417241195 LBFGS step = 0.000232993 Function value and RMS = -10088.7417241195 0.0001118758 after 15 LBFGS steps Proposed step size: 0.0003566677 New energy: -10088.7417241894 LBFGS step = 0.000356668 Function value and RMS = -10088.7417241894 0.0001465127 after 16 LBFGS steps Proposed step size: 0.0002367232 New energy: -10088.7417242639 LBFGS step = 0.000236723 Function value and RMS = -10088.7417242639 0.0001495535 after 17 LBFGS steps Proposed step size: 0.0002264783 New energy: -10088.7417242359 LBFGS step = 0.000226478 Function value and RMS = -10088.7417242359 0.0001265868 after 18 LBFGS steps Proposed step size: 0.0005303221 New energy: -10088.7417243030 LBFGS step = 0.000530322 Function value and RMS = -10088.7417243030 0.0002311630 after 19 LBFGS steps Proposed step size: 0.0002647227 New energy: -10088.7417244213 LBFGS step = 0.000264723 Function value and RMS = -10088.7417244213 0.0001345393 after 20 LBFGS steps Proposed step size: 0.0000861159 New energy: -10088.7417244054 LBFGS step = 0.000086116 Function value and RMS = -10088.7417244054 0.0001155039 after 21 LBFGS steps Proposed step size: 0.0004344305 New energy: -10088.7417245293 LBFGS step = 0.000434430 Function value and RMS = -10088.7417245293 0.0001710132 after 22 LBFGS steps Proposed step size: 0.0004239619 New energy: -10088.7417246038 LBFGS step = 0.000423962 Function value and RMS = -10088.7417246038 0.0002315192 after 23 LBFGS steps Proposed step size: 0.0000051814 New energy: -10088.7417245414 LBFGS step = 0.000005181 Function value and RMS = -10088.7417245414 0.0001191623 after 24 LBFGS steps Proposed step size: 0.0001527335 New energy: -10088.7417246420 LBFGS step = 0.000152733 Function value and RMS = -10088.7417246420 0.0000916123 after 25 LBFGS steps Proposed step size: 0.0002314852 New energy: -10088.7417246606 LBFGS step = 0.000231485 Function value and RMS = -10088.7417246606 0.0001161316 after 26 LBFGS steps Proposed step size: 0.0004150263 New energy: -10088.7417248171 LBFGS step = 0.000415026 Function value and RMS = -10088.7417248171 0.0001504614 after 27 LBFGS steps Proposed step size: 0.0008793409 New energy: -10088.7417248012 LBFGS step = 0.000879341 Function value and RMS = -10088.7417248012 0.0003736196 after 28 LBFGS steps Proposed step size: 0.0002659724 New energy: -10088.7417248823 LBFGS step = 0.000265972 Function value and RMS = -10088.7417248823 0.0000889914 after 29 LBFGS steps Proposed step size: 0.0000279522 New energy: -10088.7417248981 LBFGS step = 0.000027952 Function value and RMS = -10088.7417248981 0.0000811923 after 30 LBFGS steps Proposed step size: 0.0001120222 New energy: -10088.7417249819 LBFGS step = 0.000112022 Function value and RMS = -10088.7417249819 0.0001100774 after 31 LBFGS steps Proposed step size: 0.0003221864 New energy: -10088.7417249596 LBFGS step = 0.000322186 Function value and RMS = -10088.7417249596 0.0001888927 after 32 LBFGS steps Proposed step size: 0.0005170695 New energy: -10088.7417250872 LBFGS step = 0.000517070 Function value and RMS = -10088.7417250872 0.0001411052 after 33 LBFGS steps Proposed step size: 0.0001825375 New energy: -10088.7417250909 LBFGS step = 0.000182538 Function value and RMS = -10088.7417250909 0.0000893849 after 34 LBFGS steps Proposed step size: 0.0003171522 New energy: -10088.7417251216 LBFGS step = 0.000317152 Function value and RMS = -10088.7417251216 0.0001173130 after 35 LBFGS steps Proposed step size: 0.0002351846 New energy: -10088.7417251542 LBFGS step = 0.000235185 Function value and RMS = -10088.7417251542 0.0001715683 after 36 LBFGS steps Proposed step size: 0.0001716128 New energy: -10088.7417252026 LBFGS step = 0.000171613 Function value and RMS = -10088.7417252026 0.0001333944 after 37 LBFGS steps Proposed step size: 0.0003959880 New energy: -10088.7417252520 LBFGS step = 0.000395988 Function value and RMS = -10088.7417252520 0.0001697166 after 38 LBFGS steps Proposed step size: 0.0001908422 New energy: -10088.7417252371 LBFGS step = 0.000190842 Function value and RMS = -10088.7417252371 0.0001451671 after 39 LBFGS steps Proposed step size: 0.0000332693 New energy: -10088.7417253051 LBFGS step = 0.000033269 Function value and RMS = -10088.7417253051 0.0001145869 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008220979 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001146 Beginning of optimization cycle 110. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71228 -7.79713 -7.62744 -10088.741729183123 -10088.741729139350 -10088.741725305095 Predicted gradient component = -0.0000218861 Function value and RMS = -7.7971283809 0.0011979366 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0776351630 ,factor on device: 0.0776351630 ,G norm: 0.0776351630 Proposed step size: 0.0077635163 D,D2,D3,E+,E-,E = -7.77561 -7.79648 -7.75475 -10088.741729204543 -10088.741729181260 -10088.741725305095 Predicted gradient component = -0.0000116415 New energy: -7.7964764981 LBFGS step = 0.000602722 Function value and RMS = -7.7964764981 0.0372953801 after 1 LBFGS steps Eigenvalue % change = 0.008361249 Proposed step size: 0.000579909 D,D2,D3,E+,E-,E = -7.72811 -7.79713 -7.65910 -10088.741729188710 -10088.741729149595 -10088.741725305095 Predicted gradient component = -0.0000195578 New energy: -7.7971293700 LBFGS step = 0.000579909 Function value and RMS = -7.7971293700 0.0003671071 after 2 LBFGS steps Eigenvalue % change = 0.008373234 Proposed step size: 0.000005699 D,D2,D3,E+,E-,E = -7.76350 -7.79713 -7.72988 -10088.741729210131 -10088.741729163565 -10088.741725305095 Predicted gradient component = -0.0000232831 New energy: -7.7971294859 LBFGS step = 0.000005699 Function value and RMS = -7.7971294859 0.0003110576 after 3 LBFGS steps Eigenvalue % change = 0.000001486 Proposed step size: 0.000045777 D,D2,D3,E+,E-,E = -7.75047 -7.79713 -7.70380 -10088.741729222238 -10088.741729138419 -10088.741725305095 Predicted gradient component = -0.0000419095 New energy: -7.7971298927 LBFGS step = 0.000045777 Function value and RMS = -7.7971298927 0.0003989045 after 4 LBFGS steps Eigenvalue % change = 0.000005217 Proposed step size: 0.000032469 D,D2,D3,E+,E-,E = -7.81193 -7.79713 -7.82674 -10088.741729229689 -10088.741729192436 -10088.741725305095 Predicted gradient component = -0.0000186265 New energy: -7.7971295505 LBFGS step = 0.000032469 Function value and RMS = -7.7971295505 0.0012551838 after 5 LBFGS steps Eigenvalue % change = 0.000004390 Proposed step size: 0.000020443 D,D2,D3,E+,E-,E = -7.77189 -7.79713 -7.74664 -10088.741729217581 -10088.741729164496 -10088.741725305095 Predicted gradient component = -0.0000265427 New energy: -7.7971300100 LBFGS step = 0.000020443 Function value and RMS = -7.7971300100 0.0002078813 after 6 LBFGS steps Eigenvalue % change = 0.000005893 Diagonal inverse Hessian elements = 0.0001614878 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797130 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797130 0.000000 0.500000 0.000470 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417253153 0.0001145869 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004188779 New energy: -10088.7417253740 LBFGS step = 0.000418878 Function value and RMS = -10088.7417253740 0.0001303973 after 1 LBFGS steps Proposed step size: 0.0003813522 New energy: -10088.7417254429 LBFGS step = 0.000381352 Function value and RMS = -10088.7417254429 0.0001995475 after 2 LBFGS steps Proposed step size: 0.0000498401 New energy: -10088.7417254187 LBFGS step = 0.000049840 Function value and RMS = -10088.7417254187 0.0001118503 after 3 LBFGS steps Proposed step size: 0.0002312055 New energy: -10088.7417254932 LBFGS step = 0.000231205 Function value and RMS = -10088.7417254932 0.0000848942 after 4 LBFGS steps Proposed step size: 0.0002287720 New energy: -10088.7417255277 LBFGS step = 0.000228772 Function value and RMS = -10088.7417255277 0.0001050485 after 5 LBFGS steps Proposed step size: 0.0004127371 New energy: -10088.7417256339 LBFGS step = 0.000412737 Function value and RMS = -10088.7417256339 0.0001223197 after 6 LBFGS steps Proposed step size: 0.0006835178 New energy: -10088.7417253805 LBFGS step = 0.000683518 Function value and RMS = -10088.7417253805 0.0006426780 after 7 LBFGS steps Proposed step size: 0.0002347759 New energy: -10088.7417256245 LBFGS step = 0.000234776 Function value and RMS = -10088.7417256245 0.0000869932 after 8 LBFGS steps Proposed step size: 0.0000121634 New energy: -10088.7417256795 LBFGS step = 0.000012163 Function value and RMS = -10088.7417256795 0.0000705969 after 9 LBFGS steps Proposed step size: 0.0000927757 New energy: -10088.7417256730 LBFGS step = 0.000092776 Function value and RMS = -10088.7417256730 0.0000953421 after 10 LBFGS steps Proposed step size: 0.0002700478 New energy: -10088.7417257456 LBFGS step = 0.000270048 Function value and RMS = -10088.7417257456 0.0001808317 after 11 LBFGS steps Proposed step size: 0.0002063604 New energy: -10088.7417257894 LBFGS step = 0.000206360 Function value and RMS = -10088.7417257894 0.0001121014 after 12 LBFGS steps Proposed step size: 0.0003267962 New energy: -10088.7417258369 LBFGS step = 0.000326796 Function value and RMS = -10088.7417258369 0.0000846553 after 13 LBFGS steps Proposed step size: 0.0002960780 New energy: -10088.7417259989 LBFGS step = 0.000296078 Function value and RMS = -10088.7417259989 0.0001346836 after 14 LBFGS steps Proposed step size: 0.0002579323 New energy: -10088.7417260073 LBFGS step = 0.000257932 Function value and RMS = -10088.7417260073 0.0001122627 after 15 LBFGS steps Proposed step size: 0.0001585643 New energy: -10088.7417259961 LBFGS step = 0.000158564 Function value and RMS = -10088.7417259961 0.0000921090 after 16 LBFGS steps Proposed step size: 0.0002407180 New energy: -10088.7417259868 LBFGS step = 0.000240718 Function value and RMS = -10088.7417259868 0.0002053512 after 17 LBFGS steps Proposed step size: 0.0000872194 New energy: -10088.7417260278 LBFGS step = 0.000087219 Function value and RMS = -10088.7417260278 0.0001004856 after 18 LBFGS steps Proposed step size: 0.0000516600 New energy: -10088.7417260576 LBFGS step = 0.000051660 Function value and RMS = -10088.7417260576 0.0000892052 after 19 LBFGS steps Proposed step size: 0.0002931056 New energy: -10088.7417261349 LBFGS step = 0.000293106 Function value and RMS = -10088.7417261349 0.0001153174 after 20 LBFGS steps Proposed step size: 0.0003901304 New energy: -10088.7417261330 LBFGS step = 0.000390130 Function value and RMS = -10088.7417261330 0.0002561478 after 21 LBFGS steps Proposed step size: 0.0000435221 New energy: -10088.7417261777 LBFGS step = 0.000043522 Function value and RMS = -10088.7417261777 0.0001075934 after 22 LBFGS steps Proposed step size: 0.0001300927 New energy: -10088.7417261926 LBFGS step = 0.000130093 Function value and RMS = -10088.7417261926 0.0000757823 after 23 LBFGS steps Proposed step size: 0.0002073857 New energy: -10088.7417262541 LBFGS step = 0.000207386 Function value and RMS = -10088.7417262541 0.0001019624 after 24 LBFGS steps Proposed step size: 0.0002487916 New energy: -10088.7417262532 LBFGS step = 0.000248792 Function value and RMS = -10088.7417262532 0.0001085848 after 25 LBFGS steps Proposed step size: 0.0006500820 New energy: -10088.7417262448 LBFGS step = 0.000650082 Function value and RMS = -10088.7417262448 0.0003964541 after 26 LBFGS steps Proposed step size: 0.0000516812 New energy: -10088.7417263882 LBFGS step = 0.000051681 Function value and RMS = -10088.7417263882 0.0000972774 after 27 LBFGS steps Proposed step size: 0.0000146946 New energy: -10088.7417264311 LBFGS step = 0.000014695 Function value and RMS = -10088.7417264311 0.0000643356 after 28 LBFGS steps Proposed step size: 0.0001395648 New energy: -10088.7417264180 LBFGS step = 0.000139565 Function value and RMS = -10088.7417264180 0.0000877230 after 29 LBFGS steps Proposed step size: 0.0002253083 New energy: -10088.7417264301 LBFGS step = 0.000225308 Function value and RMS = -10088.7417264301 0.0001108351 after 30 LBFGS steps Proposed step size: 0.0006349061 New energy: -10088.7417264469 LBFGS step = 0.000634906 Function value and RMS = -10088.7417264469 0.0002609251 after 31 LBFGS steps Proposed step size: 0.0000665251 New energy: -10088.7417265782 LBFGS step = 0.000066525 Function value and RMS = -10088.7417265782 0.0000746381 after 32 LBFGS steps Proposed step size: 0.0000094302 New energy: -10088.7417265903 LBFGS step = 0.000009430 Function value and RMS = -10088.7417265903 0.0000707053 after 33 LBFGS steps Proposed step size: 0.0000933872 New energy: -10088.7417265978 LBFGS step = 0.000093387 Function value and RMS = -10088.7417265978 0.0001019314 after 34 LBFGS steps Proposed step size: 0.0002424939 New energy: -10088.7417266089 LBFGS step = 0.000242494 Function value and RMS = -10088.7417266089 0.0002299361 after 35 LBFGS steps Proposed step size: 0.0000896677 New energy: -10088.7417266080 LBFGS step = 0.000089668 Function value and RMS = -10088.7417266080 0.0000948938 after 36 LBFGS steps Proposed step size: 0.0001265165 New energy: -10088.7417266518 LBFGS step = 0.000126517 Function value and RMS = -10088.7417266518 0.0000770614 after 37 LBFGS steps Proposed step size: 0.0001560012 New energy: -10088.7417266993 LBFGS step = 0.000156001 Function value and RMS = -10088.7417266993 0.0000911499 after 38 LBFGS steps Proposed step size: 0.0002793608 New energy: -10088.7417267589 LBFGS step = 0.000279361 Function value and RMS = -10088.7417267589 0.0001275309 after 39 LBFGS steps Proposed step size: 0.0004680694 New energy: -10088.7417267449 LBFGS step = 0.000468069 Function value and RMS = -10088.7417267449 0.0002236065 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005715521 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0002236 Beginning of optimization cycle 111. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80728 -7.79705 -7.81751 -10088.741730654612 -10088.741730642505 -10088.741726744920 Predicted gradient component = -0.0000060536 Function value and RMS = -7.7970455253 0.0007544588 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0488945198 ,factor on device: 0.0488945198 ,G norm: 0.0488945198 Proposed step size: 0.0048894520 D,D2,D3,E+,E-,E = -7.77747 -7.79693 -7.75802 -10088.741730603389 -10088.741730663925 -10088.741726744920 Predicted gradient component = 0.0000302680 New energy: -7.7969337688 LBFGS step = 0.000239067 Function value and RMS = -7.7969337688 0.0157998519 after 1 LBFGS steps Eigenvalue % change = 0.001433340 Proposed step size: 0.000226979 D,D2,D3,E+,E-,E = -7.78865 -7.79705 -7.78026 -10088.741730627604 -10088.741730650887 -10088.741726744920 Predicted gradient component = 0.0000116415 New energy: -7.7970458216 LBFGS step = 0.000226979 Function value and RMS = -7.7970458216 0.0001647281 after 2 LBFGS steps Eigenvalue % change = 0.001437118 Proposed step size: 0.000002355 D,D2,D3,E+,E-,E = -7.77375 -7.79705 -7.75045 -10088.741730623879 -10088.741730639711 -10088.741726744920 Predicted gradient component = 0.0000079162 New energy: -7.7970458430 LBFGS step = 0.000002355 Function value and RMS = -7.7970458430 0.0001473238 after 3 LBFGS steps Eigenvalue % change = 0.000000275 Diagonal inverse Hessian elements = 0.0003702812 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797046 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797046 -0.000000 0.500000 0.000431 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417267552 0.0002236065 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000992378 New energy: -10088.7417268362 LBFGS step = 0.000099238 Function value and RMS = -10088.7417268362 0.0000758724 after 1 LBFGS steps Proposed step size: 0.0000362943 New energy: -10088.7417268278 LBFGS step = 0.000036294 Function value and RMS = -10088.7417268278 0.0000754511 after 2 LBFGS steps Proposed step size: 0.0000607086 New energy: -10088.7417268362 LBFGS step = 0.000060709 Function value and RMS = -10088.7417268362 0.0000992638 after 3 LBFGS steps Proposed step size: 0.0002353497 New energy: -10088.7417268502 LBFGS step = 0.000235350 Function value and RMS = -10088.7417268502 0.0002004796 after 4 LBFGS steps Proposed step size: 0.0002615063 New energy: -10088.7417269517 LBFGS step = 0.000261506 Function value and RMS = -10088.7417269517 0.0000994390 after 5 LBFGS steps Proposed step size: 0.0002111605 New energy: -10088.7417270225 LBFGS step = 0.000211161 Function value and RMS = -10088.7417270225 0.0000795619 after 6 LBFGS steps Proposed step size: 0.0002807908 New energy: -10088.7417269880 LBFGS step = 0.000280791 Function value and RMS = -10088.7417269880 0.0001038125 after 7 LBFGS steps Proposed step size: 0.0003131048 New energy: -10088.7417270038 LBFGS step = 0.000313105 Function value and RMS = -10088.7417270038 0.0001776408 after 8 LBFGS steps Proposed step size: 0.0001182891 New energy: -10088.7417270858 LBFGS step = 0.000118289 Function value and RMS = -10088.7417270858 0.0001082527 after 9 LBFGS steps Proposed step size: 0.0000828385 New energy: -10088.7417271258 LBFGS step = 0.000082839 Function value and RMS = -10088.7417271258 0.0000872168 after 10 LBFGS steps Proposed step size: 0.0000954090 New energy: -10088.7417270821 LBFGS step = 0.000095409 Function value and RMS = -10088.7417270821 0.0001080428 after 11 LBFGS steps Proposed step size: 0.0002614758 New energy: -10088.7417271379 LBFGS step = 0.000261476 Function value and RMS = -10088.7417271379 0.0001635869 after 12 LBFGS steps Proposed step size: 0.0001744316 New energy: -10088.7417271910 LBFGS step = 0.000174432 Function value and RMS = -10088.7417271910 0.0001008546 after 13 LBFGS steps Proposed step size: 0.0002055770 New energy: -10088.7417271724 LBFGS step = 0.000205577 Function value and RMS = -10088.7417271724 0.0000906312 after 14 LBFGS steps Proposed step size: 0.0002165774 New energy: -10088.7417272711 LBFGS step = 0.000216577 Function value and RMS = -10088.7417272711 0.0001104943 after 15 LBFGS steps Proposed step size: 0.0003121589 New energy: -10088.7417273307 LBFGS step = 0.000312159 Function value and RMS = -10088.7417273307 0.0001415681 after 16 LBFGS steps Proposed step size: 0.0000860171 New energy: -10088.7417273000 LBFGS step = 0.000086017 Function value and RMS = -10088.7417273000 0.0000924214 after 17 LBFGS steps Proposed step size: 0.0000797663 New energy: -10088.7417273885 LBFGS step = 0.000079766 Function value and RMS = -10088.7417273885 0.0000929095 after 18 LBFGS steps Proposed step size: 0.0001022709 New energy: -10088.7417274108 LBFGS step = 0.000102271 Function value and RMS = -10088.7417274108 0.0001190588 after 19 LBFGS steps Proposed step size: 0.0002092888 New energy: -10088.7417274155 LBFGS step = 0.000209289 Function value and RMS = -10088.7417274155 0.0001012694 after 20 LBFGS steps Proposed step size: 0.0003184813 New energy: -10088.7417274341 LBFGS step = 0.000318481 Function value and RMS = -10088.7417274341 0.0001635319 after 21 LBFGS steps Proposed step size: 0.0001651808 New energy: -10088.7417275310 LBFGS step = 0.000165181 Function value and RMS = -10088.7417275310 0.0000896206 after 22 LBFGS steps Proposed step size: 0.0001021147 New energy: -10088.7417275999 LBFGS step = 0.000102115 Function value and RMS = -10088.7417275999 0.0000873226 after 23 LBFGS steps Proposed step size: 0.0001957620 New energy: -10088.7417275449 LBFGS step = 0.000195762 Function value and RMS = -10088.7417275449 0.0001208354 after 24 LBFGS steps Proposed step size: 0.0002735525 New energy: -10088.7417275980 LBFGS step = 0.000273552 Function value and RMS = -10088.7417275980 0.0001584641 after 25 LBFGS steps Proposed step size: 0.0000766791 New energy: -10088.7417276837 LBFGS step = 0.000076679 Function value and RMS = -10088.7417276837 0.0000919876 after 26 LBFGS steps Proposed step size: 0.0001358959 New energy: -10088.7417275915 LBFGS step = 0.000135896 Function value and RMS = -10088.7417275915 0.0000900248 after 27 LBFGS steps Proposed step size: 0.0001514587 New energy: -10088.7417276707 LBFGS step = 0.000151459 Function value and RMS = -10088.7417276707 0.0001116403 after 28 LBFGS steps Proposed step size: 0.0003853653 New energy: -10088.7417277507 LBFGS step = 0.000385365 Function value and RMS = -10088.7417277507 0.0001471342 after 29 LBFGS steps Proposed step size: 0.0002091112 New energy: -10088.7417277154 LBFGS step = 0.000209111 Function value and RMS = -10088.7417277154 0.0001120642 after 30 LBFGS steps Proposed step size: 0.0001069326 New energy: -10088.7417278364 LBFGS step = 0.000106933 Function value and RMS = -10088.7417278364 0.0000988536 after 31 LBFGS steps Proposed step size: 0.0001923488 New energy: -10088.7417278280 LBFGS step = 0.000192349 Function value and RMS = -10088.7417278280 0.0001132129 after 32 LBFGS steps Proposed step size: 0.0003113684 New energy: -10088.7417278346 LBFGS step = 0.000311368 Function value and RMS = -10088.7417278346 0.0002036788 after 33 LBFGS steps Proposed step size: 0.0001201609 New energy: -10088.7417279091 LBFGS step = 0.000120161 Function value and RMS = -10088.7417279091 0.0000999299 after 34 LBFGS steps Proposed step size: 0.0001322889 New energy: -10088.7417279771 LBFGS step = 0.000132289 Function value and RMS = -10088.7417279771 0.0000802856 after 35 LBFGS steps Proposed step size: 0.0001439185 New energy: -10088.7417280227 LBFGS step = 0.000143918 Function value and RMS = -10088.7417280227 0.0000963978 after 36 LBFGS steps Proposed step size: 0.0003133736 New energy: -10088.7417279584 LBFGS step = 0.000313374 Function value and RMS = -10088.7417279584 0.0001842028 after 37 LBFGS steps Proposed step size: 0.0002330251 New energy: -10088.7417281196 LBFGS step = 0.000233025 Function value and RMS = -10088.7417281196 0.0001008336 after 38 LBFGS steps Proposed step size: 0.0000648875 New energy: -10088.7417281056 LBFGS step = 0.000064887 Function value and RMS = -10088.7417281056 0.0000781375 after 39 LBFGS steps Proposed step size: 0.0001287502 New energy: -10088.7417280534 LBFGS step = 0.000128750 Function value and RMS = -10088.7417280534 0.0001112815 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010122057 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001113 Beginning of optimization cycle 112. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.93859 -7.79718 -8.08001 -10088.741732031107 -10088.741732014343 -10088.741728053428 Predicted gradient component = -0.0000083819 Function value and RMS = -7.7971758318 0.0013565905 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0879171152 ,factor on device: 0.0879171152 ,G norm: 0.0879171152 Proposed step size: 0.0087917115 D,D2,D3,E+,E-,E = -7.95536 -7.79590 -8.11481 -10088.741732022725 -10088.741732039489 -10088.741728053428 Predicted gradient component = 0.0000083819 New energy: -7.7959008022 Function increased from -7.7971758318 to -7.7959008022 - reducing step size to 0.0000772942 D,D2,D3,E+,E-,E = -7.94418 -7.79717 -8.09119 -10088.741732019931 -10088.741732031107 -10088.741728053428 Predicted gradient component = 0.0000055879 New energy: -7.7971691749 LBFGS step = 0.000077294 Function value and RMS = -7.7971691749 0.0041272094 after 1 LBFGS steps Eigenvalue % change = 0.000085376 Proposed step size: 0.000057194 D,D2,D3,E+,E-,E = -7.95629 -7.79718 -8.11540 -10088.741732032970 -10088.741732030176 -10088.741728053428 Predicted gradient component = -0.0000013970 New energy: -7.7971767415 LBFGS step = 0.000057194 Function value and RMS = -7.7971767415 0.0002033085 after 2 LBFGS steps Eigenvalue % change = 0.000097043 Diagonal inverse Hessian elements = 0.0002139251 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797177 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797177 -0.000000 0.500000 0.000470 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417280795 0.0001112815 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001773086 New energy: -10088.7417281596 LBFGS step = 0.000177309 Function value and RMS = -10088.7417281596 0.0001489306 after 1 LBFGS steps Proposed step size: 0.0000941972 New energy: -10088.7417282714 LBFGS step = 0.000094197 Function value and RMS = -10088.7417282714 0.0000979985 after 2 LBFGS steps Proposed step size: 0.0002569586 New energy: -10088.7417282015 LBFGS step = 0.000256959 Function value and RMS = -10088.7417282015 0.0000893972 after 3 LBFGS steps Proposed step size: 0.0001364909 New energy: -10088.7417282267 LBFGS step = 0.000136491 Function value and RMS = -10088.7417282267 0.0001163188 after 4 LBFGS steps Proposed step size: 0.0002082020 New energy: -10088.7417283040 LBFGS step = 0.000208202 Function value and RMS = -10088.7417283040 0.0001119528 after 5 LBFGS steps Proposed step size: 0.0004711353 New energy: -10088.7417283310 LBFGS step = 0.000471135 Function value and RMS = -10088.7417283310 0.0003455135 after 6 LBFGS steps Proposed step size: 0.0000119584 New energy: -10088.7417283831 LBFGS step = 0.000011958 Function value and RMS = -10088.7417283831 0.0000848227 after 7 LBFGS steps Proposed step size: 0.0000242882 New energy: -10088.7417284492 LBFGS step = 0.000024288 Function value and RMS = -10088.7417284492 0.0000603842 after 8 LBFGS steps Proposed step size: 0.0000777988 New energy: -10088.7417284064 LBFGS step = 0.000077799 Function value and RMS = -10088.7417284064 0.0000792700 after 9 LBFGS steps Proposed step size: 0.0001746040 New energy: -10088.7417284111 LBFGS step = 0.000174604 Function value and RMS = -10088.7417284111 0.0001441124 after 10 LBFGS steps Proposed step size: 0.0002559570 New energy: -10088.7417284260 LBFGS step = 0.000255957 Function value and RMS = -10088.7417284260 0.0000902670 after 11 LBFGS steps Proposed step size: 0.0001764024 New energy: -10088.7417284818 LBFGS step = 0.000176402 Function value and RMS = -10088.7417284818 0.0000689802 after 12 LBFGS steps Proposed step size: 0.0002499022 New energy: -10088.7417286066 LBFGS step = 0.000249902 Function value and RMS = -10088.7417286066 0.0001223449 after 13 LBFGS steps Proposed step size: 0.0001286673 New energy: -10088.7417285750 LBFGS step = 0.000128667 Function value and RMS = -10088.7417285750 0.0001101268 after 14 LBFGS steps Proposed step size: 0.0000673649 New energy: -10088.7417286197 LBFGS step = 0.000067365 Function value and RMS = -10088.7417286197 0.0000973528 after 15 LBFGS steps Proposed step size: 0.0002579097 New energy: -10088.7417286215 LBFGS step = 0.000257910 Function value and RMS = -10088.7417286215 0.0001805558 after 16 LBFGS steps Proposed step size: 0.0001410603 New energy: -10088.7417286588 LBFGS step = 0.000141060 Function value and RMS = -10088.7417286588 0.0001125039 after 17 LBFGS steps Proposed step size: 0.0000526942 New energy: -10088.7417286495 LBFGS step = 0.000052694 Function value and RMS = -10088.7417286495 0.0000936691 after 18 LBFGS steps Proposed step size: 0.0003620131 New energy: -10088.7417287594 LBFGS step = 0.000362013 Function value and RMS = -10088.7417287594 0.0001293415 after 19 LBFGS steps Proposed step size: 0.0003083359 New energy: -10088.7417287910 LBFGS step = 0.000308336 Function value and RMS = -10088.7417287910 0.0002242164 after 20 LBFGS steps Proposed step size: 0.0000471479 New energy: -10088.7417287910 LBFGS step = 0.000047148 Function value and RMS = -10088.7417287910 0.0000936970 after 21 LBFGS steps Proposed step size: 0.0000368264 New energy: -10088.7417287985 LBFGS step = 0.000036826 Function value and RMS = -10088.7417287985 0.0000662050 after 22 LBFGS steps Proposed step size: 0.0001412798 New energy: -10088.7417288395 LBFGS step = 0.000141280 Function value and RMS = -10088.7417288395 0.0000991818 after 23 LBFGS steps Proposed step size: 0.0002127117 New energy: -10088.7417287743 LBFGS step = 0.000212712 Function value and RMS = -10088.7417287743 0.0001035174 after 24 LBFGS steps Proposed step size: 0.0004482349 New energy: -10088.7417288721 LBFGS step = 0.000448235 Function value and RMS = -10088.7417288721 0.0002607042 after 25 LBFGS steps Proposed step size: 0.0002884169 New energy: -10088.7417289307 LBFGS step = 0.000288417 Function value and RMS = -10088.7417289307 0.0000821058 after 26 LBFGS steps Proposed step size: 0.0000110693 New energy: -10088.7417290295 LBFGS step = 0.000011069 Function value and RMS = -10088.7417290295 0.0000659502 after 27 LBFGS steps Proposed step size: 0.0001102600 New energy: -10088.7417289568 LBFGS step = 0.000110260 Function value and RMS = -10088.7417289568 0.0000892268 after 28 LBFGS steps Proposed step size: 0.0002644689 New energy: -10088.7417290350 LBFGS step = 0.000264469 Function value and RMS = -10088.7417290350 0.0002302391 after 29 LBFGS steps Proposed step size: 0.0000523028 New energy: -10088.7417290900 LBFGS step = 0.000052303 Function value and RMS = -10088.7417290900 0.0000899418 after 30 LBFGS steps Proposed step size: 0.0001152839 New energy: -10088.7417290155 LBFGS step = 0.000115284 Function value and RMS = -10088.7417290155 0.0000695372 after 31 LBFGS steps Proposed step size: 0.0001672056 New energy: -10088.7417291477 LBFGS step = 0.000167206 Function value and RMS = -10088.7417291477 0.0000841231 after 32 LBFGS steps Proposed step size: 0.0002366754 New energy: -10088.7417291645 LBFGS step = 0.000236675 Function value and RMS = -10088.7417291645 0.0000971808 after 33 LBFGS steps Proposed step size: 0.0006073444 New energy: -10088.7417291431 LBFGS step = 0.000607344 Function value and RMS = -10088.7417291431 0.0003986235 after 34 LBFGS steps Proposed step size: 0.0001444131 New energy: -10088.7417292418 LBFGS step = 0.000144413 Function value and RMS = -10088.7417292418 0.0000842861 after 35 LBFGS steps Proposed step size: 0.0000290258 New energy: -10088.7417291868 LBFGS step = 0.000029026 Function value and RMS = -10088.7417291868 0.0000673380 after 36 LBFGS steps Proposed step size: 0.0000887342 New energy: -10088.7417292167 LBFGS step = 0.000088734 Function value and RMS = -10088.7417292167 0.0000891107 after 37 LBFGS steps Proposed step size: 0.0002232521 New energy: -10088.7417293321 LBFGS step = 0.000223252 Function value and RMS = -10088.7417293321 0.0001536105 after 38 LBFGS steps Proposed step size: 0.0003448613 New energy: -10088.7417293740 LBFGS step = 0.000344861 Function value and RMS = -10088.7417293740 0.0001093598 after 39 LBFGS steps Proposed step size: 0.0001970077 New energy: -10088.7417293824 LBFGS step = 0.000197008 Function value and RMS = -10088.7417293824 0.0000813625 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008361486 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000814 Beginning of optimization cycle 113. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82590 -7.79694 -7.85487 -10088.741733282804 -10088.741733307950 -10088.741729382426 Predicted gradient component = 0.0000125729 Function value and RMS = -7.7969374201 0.0005478700 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0355060367 ,factor on device: 0.0355060367 ,G norm: 0.0355060367 Proposed step size: 0.0035506037 D,D2,D3,E+,E-,E = -7.86502 -7.79692 -7.93312 -10088.741733297706 -10088.741733332165 -10088.741729382426 Predicted gradient component = 0.0000172295 New energy: -7.7969195973 LBFGS step = 0.000126068 Function value and RMS = -7.7969195973 0.0062025458 after 1 LBFGS steps Eigenvalue % change = 0.000228588 Proposed step size: 0.000109411 D,D2,D3,E+,E-,E = -7.84732 -7.79694 -7.89771 -10088.741733293980 -10088.741733318195 -10088.741729382426 Predicted gradient component = 0.0000121072 New energy: -7.7969377759 LBFGS step = 0.000109411 Function value and RMS = -7.7969377759 0.0002868435 after 2 LBFGS steps Eigenvalue % change = 0.000233151 Diagonal inverse Hessian elements = 0.0002354391 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.796938 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.796938 -0.000000 0.500000 0.000156 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417293889 0.0000813625 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003335429 New energy: -10088.7417294374 LBFGS step = 0.000333543 Function value and RMS = -10088.7417294374 0.0001343902 after 1 LBFGS steps Proposed step size: 0.0001481425 New energy: -10088.7417294774 LBFGS step = 0.000148142 Function value and RMS = -10088.7417294774 0.0001260921 after 2 LBFGS steps Proposed step size: 0.0000781479 New energy: -10088.7417295203 LBFGS step = 0.000078148 Function value and RMS = -10088.7417295203 0.0001068406 after 3 LBFGS steps Proposed step size: 0.0002825041 New energy: -10088.7417295845 LBFGS step = 0.000282504 Function value and RMS = -10088.7417295845 0.0001630155 after 4 LBFGS steps Proposed step size: 0.0001564198 New energy: -10088.7417295687 LBFGS step = 0.000156420 Function value and RMS = -10088.7417295687 0.0001384948 after 5 LBFGS steps Proposed step size: 0.0000474478 New energy: -10088.7417296376 LBFGS step = 0.000047448 Function value and RMS = -10088.7417296376 0.0001049840 after 6 LBFGS steps Proposed step size: 0.0003255497 New energy: -10088.7417296181 LBFGS step = 0.000325550 Function value and RMS = -10088.7417296181 0.0000983157 after 7 LBFGS steps Proposed step size: 0.0001929615 New energy: -10088.7417296851 LBFGS step = 0.000192961 Function value and RMS = -10088.7417296851 0.0001322084 after 8 LBFGS steps Proposed step size: 0.0001590704 New energy: -10088.7417296711 LBFGS step = 0.000159070 Function value and RMS = -10088.7417296711 0.0001108600 after 9 LBFGS steps Proposed step size: 0.0004149311 New energy: -10088.7417297615 LBFGS step = 0.000414931 Function value and RMS = -10088.7417297615 0.0002239827 after 10 LBFGS steps Proposed step size: 0.0000998697 New energy: -10088.7417298397 LBFGS step = 0.000099870 Function value and RMS = -10088.7417298397 0.0001001838 after 11 LBFGS steps Proposed step size: 0.0000293624 New energy: -10088.7417297484 LBFGS step = 0.000029362 Function value and RMS = -10088.7417297484 0.0000843863 after 12 LBFGS steps Proposed step size: 0.0001681568 New energy: -10088.7417298527 LBFGS step = 0.000168157 Function value and RMS = -10088.7417298527 0.0001386177 after 13 LBFGS steps Proposed step size: 0.0003706558 New energy: -10088.7417298742 LBFGS step = 0.000370656 Function value and RMS = -10088.7417298742 0.0002233092 after 14 LBFGS steps Proposed step size: 0.0000321187 New energy: -10088.7417299012 LBFGS step = 0.000032119 Function value and RMS = -10088.7417299012 0.0000971913 after 15 LBFGS steps Proposed step size: 0.0001498202 New energy: -10088.7417299701 LBFGS step = 0.000149820 Function value and RMS = -10088.7417299701 0.0000740501 after 16 LBFGS steps Proposed step size: 0.0002534642 New energy: -10088.7417299822 LBFGS step = 0.000253464 Function value and RMS = -10088.7417299822 0.0001018170 after 17 LBFGS steps Proposed step size: 0.0003089595 New energy: -10088.7417300940 LBFGS step = 0.000308959 Function value and RMS = -10088.7417300940 0.0001258469 after 18 LBFGS steps Proposed step size: 0.0007500238 New energy: -10088.7417300371 LBFGS step = 0.000750024 Function value and RMS = -10088.7417300371 0.0003115308 after 19 LBFGS steps Proposed step size: 0.0001972565 New energy: -10088.7417301238 LBFGS step = 0.000197256 Function value and RMS = -10088.7417301238 0.0000846412 after 20 LBFGS steps Proposed step size: 0.0000488304 New energy: -10088.7417301675 LBFGS step = 0.000048830 Function value and RMS = -10088.7417301675 0.0000771586 after 21 LBFGS steps Proposed step size: 0.0001102117 New energy: -10088.7417301880 LBFGS step = 0.000110212 Function value and RMS = -10088.7417301880 0.0001047381 after 22 LBFGS steps Proposed step size: 0.0002863315 New energy: -10088.7417302057 LBFGS step = 0.000286332 Function value and RMS = -10088.7417302057 0.0002112966 after 23 LBFGS steps Proposed step size: 0.0003200865 New energy: -10088.7417302709 LBFGS step = 0.000320086 Function value and RMS = -10088.7417302709 0.0001057654 after 24 LBFGS steps Proposed step size: 0.0003275596 New energy: -10088.7417302690 LBFGS step = 0.000327560 Function value and RMS = -10088.7417302690 0.0000821838 after 25 LBFGS steps Proposed step size: 0.0002771536 New energy: -10088.7417303501 LBFGS step = 0.000277154 Function value and RMS = -10088.7417303501 0.0001018846 after 26 LBFGS steps Proposed step size: 0.0003557031 New energy: -10088.7417303752 LBFGS step = 0.000355703 Function value and RMS = -10088.7417303752 0.0001890856 after 27 LBFGS steps Proposed step size: 0.0002464132 New energy: -10088.7417304637 LBFGS step = 0.000246413 Function value and RMS = -10088.7417304637 0.0001105500 after 28 LBFGS steps Proposed step size: 0.0000497237 New energy: -10088.7417304320 LBFGS step = 0.000049724 Function value and RMS = -10088.7417304320 0.0000886367 after 29 LBFGS steps Proposed step size: 0.0001162153 New energy: -10088.7417305289 LBFGS step = 0.000116215 Function value and RMS = -10088.7417305289 0.0001393174 after 30 LBFGS steps Proposed step size: 0.0002371976 New energy: -10088.7417306332 LBFGS step = 0.000237198 Function value and RMS = -10088.7417306332 0.0001672702 after 31 LBFGS steps Proposed step size: 0.0001754919 New energy: -10088.7417305093 LBFGS step = 0.000175492 Function value and RMS = -10088.7417305093 0.0001131474 after 32 LBFGS steps Proposed step size: 0.0005329136 New energy: -10088.7417306742 LBFGS step = 0.000532914 Function value and RMS = -10088.7417306742 0.0001124061 after 33 LBFGS steps Proposed step size: 0.0002415864 New energy: -10088.7417307328 LBFGS step = 0.000241586 Function value and RMS = -10088.7417307328 0.0001502585 after 34 LBFGS steps Proposed step size: 0.0001189083 New energy: -10088.7417307235 LBFGS step = 0.000118908 Function value and RMS = -10088.7417307235 0.0001231104 after 35 LBFGS steps Proposed step size: 0.0004470878 New energy: -10088.7417308372 LBFGS step = 0.000447088 Function value and RMS = -10088.7417308372 0.0001391588 after 36 LBFGS steps Proposed step size: 0.0002747844 New energy: -10088.7417308679 LBFGS step = 0.000274784 Function value and RMS = -10088.7417308679 0.0002527461 after 37 LBFGS steps Proposed step size: 0.0000639424 New energy: -10088.7417308418 LBFGS step = 0.000063942 Function value and RMS = -10088.7417308418 0.0001117227 after 38 LBFGS steps Proposed step size: 0.0000572493 New energy: -10088.7417308530 LBFGS step = 0.000057249 Function value and RMS = -10088.7417308530 0.0000841330 after 39 LBFGS steps Proposed step size: 0.0002739260 New energy: -10088.7417309396 LBFGS step = 0.000273926 Function value and RMS = -10088.7417309396 0.0001329057 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010121505 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001329 Beginning of optimization cycle 114. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75047 -7.79686 -7.70407 -10088.741734812036 -10088.741734817624 -10088.741730939597 Predicted gradient component = 0.0000027940 Function value and RMS = -7.7968631541 0.0008584237 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0556322128 ,factor on device: 0.0556322128 ,G norm: 0.0556322128 Proposed step size: 0.0055632213 D,D2,D3,E+,E-,E = -7.79331 -7.79674 -7.78988 -10088.741734828800 -10088.741734843701 -10088.741730939597 Predicted gradient component = 0.0000074506 New energy: -7.7967377008 LBFGS step = 0.000309494 Function value and RMS = -7.7967377008 0.0159385757 after 1 LBFGS steps Eigenvalue % change = 0.001609049 Proposed step size: 0.000285868 D,D2,D3,E+,E-,E = -7.76537 -7.79686 -7.73387 -10088.741734829731 -10088.741734814830 -10088.741730939597 Predicted gradient component = -0.0000074506 New energy: -7.7968639349 LBFGS step = 0.000285868 Function value and RMS = -7.7968639349 0.0003872772 after 2 LBFGS steps Eigenvalue % change = 0.001619037 Proposed step size: 0.000006940 D,D2,D3,E+,E-,E = -7.79517 -7.79686 -7.79348 -10088.741734847426 -10088.741734826937 -10088.741730939597 Predicted gradient component = -0.0000102445 New energy: -7.7968640825 LBFGS step = 0.000006940 Function value and RMS = -7.7968640825 0.0003152680 after 3 LBFGS steps Eigenvalue % change = 0.000001893 Proposed step size: 0.000044930 D,D2,D3,E+,E-,E = -7.79331 -7.79686 -7.78975 -10088.741734814830 -10088.741734857671 -10088.741730939597 Predicted gradient component = 0.0000214204 New energy: -7.7968643989 LBFGS step = 0.000044930 Function value and RMS = -7.7968643989 0.0004751054 after 4 LBFGS steps Eigenvalue % change = 0.000004058 Proposed step size: 0.000030543 D,D2,D3,E+,E-,E = -7.74674 -7.79686 -7.69662 -10088.741734797135 -10088.741734828800 -10088.741730939597 Predicted gradient component = 0.0000158325 New energy: -7.7968642002 LBFGS step = 0.000030543 Function value and RMS = -7.7968642002 0.0010670850 after 5 LBFGS steps Eigenvalue % change = 0.000002549 Proposed step size: 0.000018708 D,D2,D3,E+,E-,E = -7.81007 -7.79686 -7.82328 -10088.741734859534 -10088.741734829731 -10088.741730939597 Predicted gradient component = -0.0000149012 New energy: -7.7968645466 LBFGS step = 0.000018708 Function value and RMS = -7.7968645466 0.0001983229 after 6 LBFGS steps Eigenvalue % change = 0.000004443 Diagonal inverse Hessian elements = 0.0001634970 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.796865 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.796865 0.000000 0.500000 0.000145 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417309331 0.0001329057 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004094830 New energy: -10088.7417309880 LBFGS step = 0.000409483 Function value and RMS = -10088.7417309880 0.0001422060 after 1 LBFGS steps Proposed step size: 0.0007978117 New energy: -10088.7417309340 LBFGS step = 0.000797812 Function value and RMS = -10088.7417309340 0.0004843062 after 2 LBFGS steps Proposed step size: 0.0002160295 New energy: -10088.7417311119 LBFGS step = 0.000216030 Function value and RMS = -10088.7417311119 0.0001350175 after 3 LBFGS steps Proposed step size: 0.0000806860 New energy: -10088.7417311398 LBFGS step = 0.000080686 Function value and RMS = -10088.7417311398 0.0000821289 after 4 LBFGS steps Proposed step size: 0.0002425543 New energy: -10088.7417311417 LBFGS step = 0.000242554 Function value and RMS = -10088.7417311417 0.0001103469 after 5 LBFGS steps Proposed step size: 0.0003102424 New energy: -10088.7417311976 LBFGS step = 0.000310242 Function value and RMS = -10088.7417311976 0.0001233626 after 6 LBFGS steps Proposed step size: 0.0008963962 New energy: -10088.7417312227 LBFGS step = 0.000896396 Function value and RMS = -10088.7417312227 0.0003857501 after 7 LBFGS steps Proposed step size: 0.0000330584 New energy: -10088.7417313717 LBFGS step = 0.000033058 Function value and RMS = -10088.7417313717 0.0000935099 after 8 LBFGS steps Proposed step size: 0.0000233764 New energy: -10088.7417314416 LBFGS step = 0.000023376 Function value and RMS = -10088.7417314416 0.0000850845 after 9 LBFGS steps Proposed step size: 0.0002203480 New energy: -10088.7417314481 LBFGS step = 0.000220348 Function value and RMS = -10088.7417314481 0.0001239439 after 10 LBFGS steps Proposed step size: 0.0005220861 New energy: -10088.7417314798 LBFGS step = 0.000522086 Function value and RMS = -10088.7417314798 0.0003051293 after 11 LBFGS steps Proposed step size: 0.0001402109 New energy: -10088.7417315906 LBFGS step = 0.000140211 Function value and RMS = -10088.7417315906 0.0001144118 after 12 LBFGS steps Proposed step size: 0.0002296450 New energy: -10088.7417315450 LBFGS step = 0.000229645 Function value and RMS = -10088.7417315450 0.0000933713 after 13 LBFGS steps Proposed step size: 0.0003268906 New energy: -10088.7417316781 LBFGS step = 0.000326891 Function value and RMS = -10088.7417316781 0.0001124745 after 14 LBFGS steps Proposed step size: 0.0004944744 New energy: -10088.7417316921 LBFGS step = 0.000494474 Function value and RMS = -10088.7417316921 0.0001545954 after 15 LBFGS steps Proposed step size: 0.0009201954 New energy: -10088.7417317294 LBFGS step = 0.000920195 Function value and RMS = -10088.7417317294 0.0003068546 after 16 LBFGS steps Proposed step size: 0.0002284319 New energy: -10088.7417318150 LBFGS step = 0.000228432 Function value and RMS = -10088.7417318150 0.0000938735 after 17 LBFGS steps Proposed step size: 0.0000819117 New energy: -10088.7417318728 LBFGS step = 0.000081912 Function value and RMS = -10088.7417318728 0.0000903362 after 18 LBFGS steps Proposed step size: 0.0000768301 New energy: -10088.7417319082 LBFGS step = 0.000076830 Function value and RMS = -10088.7417319082 0.0001158892 after 19 LBFGS steps Proposed step size: 0.0003968822 New energy: -10088.7417319333 LBFGS step = 0.000396882 Function value and RMS = -10088.7417319333 0.0002218464 after 20 LBFGS steps Proposed step size: 0.0005278519 New energy: -10088.7417320050 LBFGS step = 0.000527852 Function value and RMS = -10088.7417320050 0.0001289067 after 21 LBFGS steps Proposed step size: 0.0003300849 New energy: -10088.7417321373 LBFGS step = 0.000330085 Function value and RMS = -10088.7417321373 0.0000953370 after 22 LBFGS steps Proposed step size: 0.0005855696 New energy: -10088.7417321000 LBFGS step = 0.000585570 Function value and RMS = -10088.7417321000 0.0001398424 after 23 LBFGS steps Proposed step size: 0.0004379025 New energy: -10088.7417321727 LBFGS step = 0.000437902 Function value and RMS = -10088.7417321727 0.0002142882 after 24 LBFGS steps Proposed step size: 0.0000564812 New energy: -10088.7417321363 LBFGS step = 0.000056481 Function value and RMS = -10088.7417321363 0.0001331609 after 25 LBFGS steps Proposed step size: 0.0001350170 New energy: -10088.7417322565 LBFGS step = 0.000135017 Function value and RMS = -10088.7417322565 0.0001041206 after 26 LBFGS steps Proposed step size: 0.0001584904 New energy: -10088.7417323096 LBFGS step = 0.000158490 Function value and RMS = -10088.7417323096 0.0001197214 after 27 LBFGS steps Proposed step size: 0.0008156346 New energy: -10088.7417323506 LBFGS step = 0.000815635 Function value and RMS = -10088.7417323506 0.0002954426 after 28 LBFGS steps Proposed step size: 0.0003438264 New energy: -10088.7417323887 LBFGS step = 0.000343826 Function value and RMS = -10088.7417323887 0.0001218299 after 29 LBFGS steps Proposed step size: 0.0000929316 New energy: -10088.7417325070 LBFGS step = 0.000092932 Function value and RMS = -10088.7417325070 0.0001031627 after 30 LBFGS steps Proposed step size: 0.0003349310 New energy: -10088.7417325377 LBFGS step = 0.000334931 Function value and RMS = -10088.7417325377 0.0001307584 after 31 LBFGS steps Proposed step size: 0.0005936937 New energy: -10088.7417325713 LBFGS step = 0.000593694 Function value and RMS = -10088.7417325713 0.0002672485 after 32 LBFGS steps Proposed step size: 0.0000896601 New energy: -10088.7417326039 LBFGS step = 0.000089660 Function value and RMS = -10088.7417326039 0.0001283898 after 33 LBFGS steps Proposed step size: 0.0002000590 New energy: -10088.7417326681 LBFGS step = 0.000200059 Function value and RMS = -10088.7417326681 0.0001076720 after 34 LBFGS steps Proposed step size: 0.0002658458 New energy: -10088.7417327743 LBFGS step = 0.000265846 Function value and RMS = -10088.7417327743 0.0001243062 after 35 LBFGS steps Proposed step size: 0.0006047490 New energy: -10088.7417327939 LBFGS step = 0.000604749 Function value and RMS = -10088.7417327939 0.0001572224 after 36 LBFGS steps Proposed step size: 0.0010120195 New energy: -10088.7417327790 LBFGS step = 0.001012020 Function value and RMS = -10088.7417327790 0.0004547938 after 37 LBFGS steps Proposed step size: 0.0002898952 New energy: -10088.7417329345 LBFGS step = 0.000289895 Function value and RMS = -10088.7417329345 0.0000967430 after 38 LBFGS steps Proposed step size: 0.0000086268 New energy: -10088.7417329187 LBFGS step = 0.000008627 Function value and RMS = -10088.7417329187 0.0000853000 after 39 LBFGS steps Proposed step size: 0.0002235403 New energy: -10088.7417330062 LBFGS step = 0.000223540 Function value and RMS = -10088.7417330062 0.0001152460 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0015546256 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001152 Beginning of optimization cycle 115. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79983 -7.79753 -7.80212 -10088.741736925207 -10088.741736887023 -10088.741733006202 Predicted gradient component = -0.0000190921 Function value and RMS = -7.7975294034 0.0006319601 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0409556954 ,factor on device: 0.0409556954 ,G norm: 0.0409556954 Proposed step size: 0.0040955695 D,D2,D3,E+,E-,E = -7.81007 -7.79749 -7.82265 -10088.741736900061 -10088.741736922413 -10088.741733006202 Predicted gradient component = 0.0000111759 New energy: -7.7974883516 LBFGS step = 0.000167737 Function value and RMS = -7.7974883516 0.0092411653 after 1 LBFGS steps Eigenvalue % change = 0.000526475 Proposed step size: 0.000153465 D,D2,D3,E+,E-,E = -7.79610 -7.79753 -7.79467 -10088.741736905649 -10088.741736902855 -10088.741733006202 Predicted gradient component = -0.0000013970 New energy: -7.7975297271 LBFGS step = 0.000153465 Function value and RMS = -7.7975297271 0.0002202799 after 2 LBFGS steps Eigenvalue % change = 0.000530623 Diagonal inverse Hessian elements = 0.0002346308 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797530 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797530 0.000000 0.500000 0.000018 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417330313 0.0001152460 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004424490 New energy: -10088.7417330686 LBFGS step = 0.000442449 Function value and RMS = -10088.7417330686 0.0001721979 after 1 LBFGS steps Proposed step size: 0.0007072622 New energy: -10088.7417331031 LBFGS step = 0.000707262 Function value and RMS = -10088.7417331031 0.0001477771 after 2 LBFGS steps Proposed step size: 0.0001637342 New energy: -10088.7417331291 LBFGS step = 0.000163734 Function value and RMS = -10088.7417331291 0.0000903486 after 3 LBFGS steps Proposed step size: 0.0002493250 New energy: -10088.7417332018 LBFGS step = 0.000249325 Function value and RMS = -10088.7417332018 0.0001129490 after 4 LBFGS steps Proposed step size: 0.0002539425 New energy: -10088.7417332614 LBFGS step = 0.000253943 Function value and RMS = -10088.7417332614 0.0001419098 after 5 LBFGS steps Proposed step size: 0.0004352897 New energy: -10088.7417333275 LBFGS step = 0.000435290 Function value and RMS = -10088.7417333275 0.0001129468 after 6 LBFGS steps Proposed step size: 0.0004698626 New energy: -10088.7417333135 LBFGS step = 0.000469863 Function value and RMS = -10088.7417333135 0.0002031994 after 7 LBFGS steps Proposed step size: 0.0001692746 New energy: -10088.7417333312 LBFGS step = 0.000169275 Function value and RMS = -10088.7417333312 0.0001123325 after 8 LBFGS steps Proposed step size: 0.0001705271 New energy: -10088.7417334588 LBFGS step = 0.000170527 Function value and RMS = -10088.7417334588 0.0001076186 after 9 LBFGS steps Proposed step size: 0.0003486721 New energy: -10088.7417334635 LBFGS step = 0.000348672 Function value and RMS = -10088.7417334635 0.0001230753 after 10 LBFGS steps Proposed step size: 0.0007178859 New energy: -10088.7417334979 LBFGS step = 0.000717886 Function value and RMS = -10088.7417334979 0.0002844202 after 11 LBFGS steps Proposed step size: 0.0001050658 New energy: -10088.7417336022 LBFGS step = 0.000105066 Function value and RMS = -10088.7417336022 0.0001085157 after 12 LBFGS steps Proposed step size: 0.0001140430 New energy: -10088.7417336572 LBFGS step = 0.000114043 Function value and RMS = -10088.7417336572 0.0000942105 after 13 LBFGS steps Proposed step size: 0.0002598027 New energy: -10088.7417336414 LBFGS step = 0.000259803 Function value and RMS = -10088.7417336414 0.0001156562 after 14 LBFGS steps Proposed step size: 0.0004290738 New energy: -10088.7417337308 LBFGS step = 0.000429074 Function value and RMS = -10088.7417337308 0.0001588937 after 15 LBFGS steps Proposed step size: 0.0007208141 New energy: -10088.7417337634 LBFGS step = 0.000720814 Function value and RMS = -10088.7417337634 0.0001656320 after 16 LBFGS steps Proposed step size: 0.0001007211 New energy: -10088.7417338267 LBFGS step = 0.000100721 Function value and RMS = -10088.7417338267 0.0000951028 after 17 LBFGS steps Proposed step size: 0.0001256907 New energy: -10088.7417338369 LBFGS step = 0.000125691 Function value and RMS = -10088.7417338369 0.0001170022 after 18 LBFGS steps Proposed step size: 0.0002646904 New energy: -10088.7417338742 LBFGS step = 0.000264690 Function value and RMS = -10088.7417338742 0.0001476993 after 19 LBFGS steps Proposed step size: 0.0006426148 New energy: -10088.7417340102 LBFGS step = 0.000642615 Function value and RMS = -10088.7417340102 0.0001570124 after 20 LBFGS steps Proposed step size: 0.0003966975 New energy: -10088.7417339785 LBFGS step = 0.000396698 Function value and RMS = -10088.7417339785 0.0001262685 after 21 LBFGS steps Proposed step size: 0.0004046380 New energy: -10088.7417341471 LBFGS step = 0.000404638 Function value and RMS = -10088.7417341471 0.0001298523 after 22 LBFGS steps Proposed step size: 0.0003849199 New energy: -10088.7417341378 LBFGS step = 0.000384920 Function value and RMS = -10088.7417341378 0.0001520778 after 23 LBFGS steps Proposed step size: 0.0006122069 New energy: -10088.7417342067 LBFGS step = 0.000612207 Function value and RMS = -10088.7417342067 0.0002017314 after 24 LBFGS steps Proposed step size: 0.0001919168 New energy: -10088.7417342430 LBFGS step = 0.000191917 Function value and RMS = -10088.7417342430 0.0001103784 after 25 LBFGS steps Proposed step size: 0.0001258273 New energy: -10088.7417342616 LBFGS step = 0.000125827 Function value and RMS = -10088.7417342616 0.0001142378 after 26 LBFGS steps Proposed step size: 0.0002891702 New energy: -10088.7417343855 LBFGS step = 0.000289170 Function value and RMS = -10088.7417343855 0.0001354899 after 27 LBFGS steps Proposed step size: 0.0008793544 New energy: -10088.7417343464 LBFGS step = 0.000879354 Function value and RMS = -10088.7417343464 0.0003609730 after 28 LBFGS steps Proposed step size: 0.0000618931 New energy: -10088.7417344628 LBFGS step = 0.000061893 Function value and RMS = -10088.7417344628 0.0001116224 after 29 LBFGS steps Proposed step size: 0.0001127230 New energy: -10088.7417344805 LBFGS step = 0.000112723 Function value and RMS = -10088.7417344805 0.0000929082 after 30 LBFGS steps Proposed step size: 0.0003129941 New energy: -10088.7417344525 LBFGS step = 0.000312994 Function value and RMS = -10088.7417344525 0.0001142792 after 31 LBFGS steps Proposed step size: 0.0004559419 New energy: -10088.7417345997 LBFGS step = 0.000455942 Function value and RMS = -10088.7417345997 0.0001572934 after 32 LBFGS steps Proposed step size: 0.0008395183 New energy: -10088.7417346174 LBFGS step = 0.000839518 Function value and RMS = -10088.7417346174 0.0002052780 after 33 LBFGS steps Proposed step size: 0.0000114579 New energy: -10088.7417347049 LBFGS step = 0.000011458 Function value and RMS = -10088.7417347049 0.0000994197 after 34 LBFGS steps Proposed step size: 0.0000195707 New energy: -10088.7417347627 LBFGS step = 0.000019571 Function value and RMS = -10088.7417347627 0.0001113794 after 35 LBFGS steps Proposed step size: 0.0002312726 New energy: -10088.7417348111 LBFGS step = 0.000231273 Function value and RMS = -10088.7417348111 0.0001372156 after 36 LBFGS steps Proposed step size: 0.0006349710 New energy: -10088.7417348502 LBFGS step = 0.000634971 Function value and RMS = -10088.7417348502 0.0002968732 after 37 LBFGS steps Proposed step size: 0.0002040800 New energy: -10088.7417349173 LBFGS step = 0.000204080 Function value and RMS = -10088.7417349173 0.0001039177 after 38 LBFGS steps Proposed step size: 0.0001888565 New energy: -10088.7417348688 LBFGS step = 0.000188856 Function value and RMS = -10088.7417348688 0.0000933663 after 39 LBFGS steps Proposed step size: 0.0003292111 New energy: -10088.7417349676 LBFGS step = 0.000329211 Function value and RMS = -10088.7417349676 0.0001212169 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014758257 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001212 Beginning of optimization cycle 116. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78679 -7.79800 -7.77558 -10088.741738838144 -10088.741738883778 -10088.741734967567 Predicted gradient component = 0.0000228174 Function value and RMS = -7.7979972644 0.0012886136 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0835117090 ,factor on device: 0.0835117090 ,G norm: 0.0835117090 Proposed step size: 0.0083511709 D,D2,D3,E+,E-,E = -7.77841 -7.79725 -7.75957 -10088.741738842800 -10088.741738870740 -10088.741734967567 Predicted gradient component = 0.0000139698 New energy: -7.7972471664 LBFGS step = 0.000697421 Function value and RMS = -7.7972471664 0.0387751980 after 1 LBFGS steps Eigenvalue % change = 0.009620035 Proposed step size: 0.000667409 D,D2,D3,E+,E-,E = -7.77934 -7.79800 -7.76068 -10088.741738848388 -10088.741738866083 -10088.741734967567 Predicted gradient component = 0.0000088476 New energy: -7.7979986474 LBFGS step = 0.000667409 Function value and RMS = -7.7979986474 0.0004548855 after 2 LBFGS steps Eigenvalue % change = 0.009636844 Proposed step size: 0.000007774 D,D2,D3,E+,E-,E = -7.80728 -7.79800 -7.81656 -10088.741738853045 -10088.741738889366 -10088.741734967567 Predicted gradient component = 0.0000181608 New energy: -7.7979988430 LBFGS step = 0.000007774 Function value and RMS = -7.7979988430 0.0003684838 after 3 LBFGS steps Eigenvalue % change = 0.000002508 Proposed step size: 0.000047412 D,D2,D3,E+,E-,E = -7.79610 -7.79800 -7.79420 -10088.741738847457 -10088.741738883778 -10088.741734967567 Predicted gradient component = 0.0000181608 New energy: -7.7979993954 LBFGS step = 0.000047412 Function value and RMS = -7.7979993954 0.0003513056 after 4 LBFGS steps Eigenvalue % change = 0.000007083 Proposed step size: 0.000035622 D,D2,D3,E+,E-,E = -7.78493 -7.79800 -7.77185 -10088.741738837212 -10088.741738882847 -10088.741734967567 Predicted gradient component = 0.0000228174 New energy: -7.7979989951 LBFGS step = 0.000035622 Function value and RMS = -7.7979989951 0.0013685719 after 5 LBFGS steps Eigenvalue % change = 0.000005133 Proposed step size: 0.000018372 D,D2,D3,E+,E-,E = -7.75605 -7.79800 -7.71411 -10088.741738815792 -10088.741738875397 -10088.741734967567 Predicted gradient component = 0.0000298023 New energy: -7.7979995419 LBFGS step = 0.000018372 Function value and RMS = -7.7979995419 0.0002678954 after 6 LBFGS steps Eigenvalue % change = 0.000007012 Diagonal inverse Hessian elements = 0.0001564815 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.798000 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798000 0.000000 0.500000 0.000184 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417349797 0.0001212169 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005020860 New energy: -10088.7417350141 LBFGS step = 0.000502086 Function value and RMS = -10088.7417350141 0.0001733356 after 1 LBFGS steps Proposed step size: 0.0006864582 New energy: -10088.7417351594 LBFGS step = 0.000686458 Function value and RMS = -10088.7417351594 0.0001787259 after 2 LBFGS steps Proposed step size: 0.0000292983 New energy: -10088.7417350877 LBFGS step = 0.000029298 Function value and RMS = -10088.7417350877 0.0000937600 after 3 LBFGS steps Proposed step size: 0.0000183269 New energy: -10088.7417351445 LBFGS step = 0.000018327 Function value and RMS = -10088.7417351445 0.0001146582 after 4 LBFGS steps Proposed step size: 0.0001766416 New energy: -10088.7417351771 LBFGS step = 0.000176642 Function value and RMS = -10088.7417351771 0.0001372033 after 5 LBFGS steps Proposed step size: 0.0007030258 New energy: -10088.7417352824 LBFGS step = 0.000703026 Function value and RMS = -10088.7417352824 0.0003100079 after 6 LBFGS steps Proposed step size: 0.0002508593 New energy: -10088.7417353401 LBFGS step = 0.000250859 Function value and RMS = -10088.7417353401 0.0001085306 after 7 LBFGS steps Proposed step size: 0.0001846873 New energy: -10088.7417353643 LBFGS step = 0.000184687 Function value and RMS = -10088.7417353643 0.0000948162 after 8 LBFGS steps Proposed step size: 0.0003521450 New energy: -10088.7417353801 LBFGS step = 0.000352145 Function value and RMS = -10088.7417353801 0.0001237274 after 9 LBFGS steps Proposed step size: 0.0004576036 New energy: -10088.7417354630 LBFGS step = 0.000457604 Function value and RMS = -10088.7417354630 0.0001722539 after 10 LBFGS steps Proposed step size: 0.0005906726 New energy: -10088.7417355031 LBFGS step = 0.000590673 Function value and RMS = -10088.7417355031 0.0001493957 after 11 LBFGS steps Proposed step size: 0.0001072440 New energy: -10088.7417356139 LBFGS step = 0.000107244 Function value and RMS = -10088.7417356139 0.0001029417 after 12 LBFGS steps Proposed step size: 0.0000310553 New energy: -10088.7417356316 LBFGS step = 0.000031055 Function value and RMS = -10088.7417356316 0.0001173061 after 13 LBFGS steps Proposed step size: 0.0001706265 New energy: -10088.7417356269 LBFGS step = 0.000170626 Function value and RMS = -10088.7417356269 0.0001332771 after 14 LBFGS steps Proposed step size: 0.0006183418 New energy: -10088.7417356987 LBFGS step = 0.000618342 Function value and RMS = -10088.7417356987 0.0002242663 after 15 LBFGS steps Proposed step size: 0.0003038683 New energy: -10088.7417357778 LBFGS step = 0.000303868 Function value and RMS = -10088.7417357778 0.0001000116 after 16 LBFGS steps Proposed step size: 0.0001557977 New energy: -10088.7417357787 LBFGS step = 0.000155798 Function value and RMS = -10088.7417357787 0.0000950240 after 17 LBFGS steps Proposed step size: 0.0003466399 New energy: -10088.7417358486 LBFGS step = 0.000346640 Function value and RMS = -10088.7417358486 0.0001201838 after 18 LBFGS steps Proposed step size: 0.0005621264 New energy: -10088.7417358747 LBFGS step = 0.000562126 Function value and RMS = -10088.7417358747 0.0002831030 after 19 LBFGS steps Proposed step size: 0.0000275447 New energy: -10088.7417359045 LBFGS step = 0.000027545 Function value and RMS = -10088.7417359045 0.0001121989 after 20 LBFGS steps Proposed step size: 0.0000436235 New energy: -10088.7417359445 LBFGS step = 0.000043623 Function value and RMS = -10088.7417359445 0.0000843126 after 21 LBFGS steps Proposed step size: 0.0001416263 New energy: -10088.7417359138 LBFGS step = 0.000141626 Function value and RMS = -10088.7417359138 0.0001082859 after 22 LBFGS steps Proposed step size: 0.0003473630 New energy: -10088.7417360144 LBFGS step = 0.000347363 Function value and RMS = -10088.7417360144 0.0001277537 after 23 LBFGS steps Proposed step size: 0.0009332122 New energy: -10088.7417360367 LBFGS step = 0.000933212 Function value and RMS = -10088.7417360367 0.0004343630 after 24 LBFGS steps Proposed step size: 0.0001317405 New energy: -10088.7417361494 LBFGS step = 0.000131741 Function value and RMS = -10088.7417361494 0.0000962404 after 25 LBFGS steps Proposed step size: 0.0000464549 New energy: -10088.7417361178 LBFGS step = 0.000046455 Function value and RMS = -10088.7417361178 0.0000776273 after 26 LBFGS steps Proposed step size: 0.0002536135 New energy: -10088.7417361485 LBFGS step = 0.000253614 Function value and RMS = -10088.7417361485 0.0001024565 after 27 LBFGS steps Proposed step size: 0.0003524039 New energy: -10088.7417362491 LBFGS step = 0.000352404 Function value and RMS = -10088.7417362491 0.0001260756 after 28 LBFGS steps Proposed step size: 0.0009060752 New energy: -10088.7417362351 LBFGS step = 0.000906075 Function value and RMS = -10088.7417362351 0.0003577223 after 29 LBFGS steps Proposed step size: 0.0001841556 New energy: -10088.7417362286 LBFGS step = 0.000184156 Function value and RMS = -10088.7417362286 0.0000880409 after 30 LBFGS steps Proposed step size: 0.0000152749 New energy: -10088.7417363329 LBFGS step = 0.000015275 Function value and RMS = -10088.7417363329 0.0000778001 after 31 LBFGS steps Proposed step size: 0.0001529658 New energy: -10088.7417363105 LBFGS step = 0.000152966 Function value and RMS = -10088.7417363105 0.0001040907 after 32 LBFGS steps Proposed step size: 0.0003738693 New energy: -10088.7417364288 LBFGS step = 0.000373869 Function value and RMS = -10088.7417364288 0.0001838391 after 33 LBFGS steps Proposed step size: 0.0005536140 New energy: -10088.7417364903 LBFGS step = 0.000553614 Function value and RMS = -10088.7417364903 0.0001300441 after 34 LBFGS steps Proposed step size: 0.0002993472 New energy: -10088.7417365285 LBFGS step = 0.000299347 Function value and RMS = -10088.7417365285 0.0000925299 after 35 LBFGS steps Proposed step size: 0.0004224581 New energy: -10088.7417365890 LBFGS step = 0.000422458 Function value and RMS = -10088.7417365890 0.0001345978 after 36 LBFGS steps Proposed step size: 0.0002276111 New energy: -10088.7417365862 LBFGS step = 0.000227611 Function value and RMS = -10088.7417365862 0.0001607981 after 37 LBFGS steps Proposed step size: 0.0000915517 New energy: -10088.7417366356 LBFGS step = 0.000091552 Function value and RMS = -10088.7417366356 0.0001253266 after 38 LBFGS steps Proposed step size: 0.0003882169 New energy: -10088.7417366896 LBFGS step = 0.000388217 Function value and RMS = -10088.7417366896 0.0001788131 after 39 LBFGS steps Proposed step size: 0.0001813825 New energy: -10088.7417367399 LBFGS step = 0.000181382 Function value and RMS = -10088.7417367399 0.0001450612 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003573721 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001451 Beginning of optimization cycle 117. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82311 -7.79770 -7.84852 -10088.741740631871 -10088.741740670986 -10088.741736739874 Predicted gradient component = 0.0000195578 Function value and RMS = -7.7976984496 0.0011798281 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0764615967 ,factor on device: 0.0764615967 ,G norm: 0.0764615967 Proposed step size: 0.0076461597 D,D2,D3,E+,E-,E = -7.81752 -7.79699 -7.83806 -10088.741740643978 -10088.741740653291 -10088.741736739874 Predicted gradient component = 0.0000046566 New energy: -7.7969859832 LBFGS step = 0.000584638 Function value and RMS = -7.7969859832 0.0396314816 after 1 LBFGS steps Eigenvalue % change = 0.009137716 Proposed step size: 0.000566705 D,D2,D3,E+,E-,E = -7.81007 -7.79770 -7.82244 -10088.741740637459 -10088.741740652360 -10088.741736739874 Predicted gradient component = 0.0000074506 New energy: -7.7976991660 LBFGS step = 0.000566705 Function value and RMS = -7.7976991660 0.0001816315 after 2 LBFGS steps Eigenvalue % change = 0.009146067 Proposed step size: 0.000002580 D,D2,D3,E+,E-,E = -7.82870 -7.79770 -7.85970 -10088.741740650497 -10088.741740657948 -10088.741736739874 Predicted gradient component = 0.0000037253 New energy: -7.7976991755 LBFGS step = 0.000002580 Function value and RMS = -7.7976991755 0.0001671800 after 3 LBFGS steps Eigenvalue % change = 0.000000122 Diagonal inverse Hessian elements = 0.0002537562 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797699 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797699 0.000000 0.500000 0.000724 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417367520 0.0001450612 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000966670 New energy: -10088.7417367147 LBFGS step = 0.000096667 Function value and RMS = -10088.7417367147 0.0001183158 after 1 LBFGS steps Proposed step size: 0.0006894053 New energy: -10088.7417369001 LBFGS step = 0.000689405 Function value and RMS = -10088.7417369001 0.0001520868 after 2 LBFGS steps Proposed step size: 0.0002873538 New energy: -10088.7417368609 LBFGS step = 0.000287354 Function value and RMS = -10088.7417368609 0.0002545605 after 3 LBFGS steps Proposed step size: 0.0000559041 New energy: -10088.7417369494 LBFGS step = 0.000055904 Function value and RMS = -10088.7417369494 0.0001197486 after 4 LBFGS steps Proposed step size: 0.0000509617 New energy: -10088.7417368907 LBFGS step = 0.000050962 Function value and RMS = -10088.7417368907 0.0000754131 after 5 LBFGS steps Proposed step size: 0.0002086114 New energy: -10088.7417369392 LBFGS step = 0.000208611 Function value and RMS = -10088.7417369392 0.0001208673 after 6 LBFGS steps Proposed step size: 0.0002908516 New energy: -10088.7417370426 LBFGS step = 0.000290852 Function value and RMS = -10088.7417370426 0.0001285587 after 7 LBFGS steps Proposed step size: 0.0007626210 New energy: -10088.7417371636 LBFGS step = 0.000762621 Function value and RMS = -10088.7417371636 0.0003500440 after 8 LBFGS steps Proposed step size: 0.0003710645 New energy: -10088.7417371981 LBFGS step = 0.000371065 Function value and RMS = -10088.7417371981 0.0001207237 after 9 LBFGS steps Proposed step size: 0.0000310133 New energy: -10088.7417371841 LBFGS step = 0.000031013 Function value and RMS = -10088.7417371841 0.0000804657 after 10 LBFGS steps Proposed step size: 0.0001585327 New energy: -10088.7417373108 LBFGS step = 0.000158533 Function value and RMS = -10088.7417373108 0.0001018253 after 11 LBFGS steps Proposed step size: 0.0003132696 New energy: -10088.7417373704 LBFGS step = 0.000313270 Function value and RMS = -10088.7417373704 0.0001772459 after 12 LBFGS steps Proposed step size: 0.0002957232 New energy: -10088.7417373816 LBFGS step = 0.000295723 Function value and RMS = -10088.7417373816 0.0001298359 after 13 LBFGS steps Proposed step size: 0.0004265080 New energy: -10088.7417373490 LBFGS step = 0.000426508 Function value and RMS = -10088.7417373490 0.0001025918 after 14 LBFGS steps Proposed step size: 0.0003634349 New energy: -10088.7417375427 LBFGS step = 0.000363435 Function value and RMS = -10088.7417375427 0.0001623826 after 15 LBFGS steps Proposed step size: 0.0001435377 New energy: -10088.7417375222 LBFGS step = 0.000143538 Function value and RMS = -10088.7417375222 0.0001110176 after 16 LBFGS steps Proposed step size: 0.0002314276 New energy: -10088.7417374700 LBFGS step = 0.000231428 Function value and RMS = -10088.7417374700 0.0001132119 after 17 LBFGS steps Proposed step size: 0.0002839449 New energy: -10088.7417375725 LBFGS step = 0.000283945 Function value and RMS = -10088.7417375725 0.0001368727 after 18 LBFGS steps Proposed step size: 0.0005262838 New energy: -10088.7417375911 LBFGS step = 0.000526284 Function value and RMS = -10088.7417375911 0.0001678082 after 19 LBFGS steps Proposed step size: 0.0001405600 New energy: -10088.7417376973 LBFGS step = 0.000140560 Function value and RMS = -10088.7417376973 0.0000968322 after 20 LBFGS steps Proposed step size: 0.0002081128 New energy: -10088.7417377196 LBFGS step = 0.000208113 Function value and RMS = -10088.7417377196 0.0001067064 after 21 LBFGS steps Proposed step size: 0.0002485230 New energy: -10088.7417378128 LBFGS step = 0.000248523 Function value and RMS = -10088.7417378128 0.0001176863 after 22 LBFGS steps Proposed step size: 0.0006248776 New energy: -10088.7417377941 LBFGS step = 0.000624878 Function value and RMS = -10088.7417377941 0.0002942887 after 23 LBFGS steps Proposed step size: 0.0000259121 New energy: -10088.7417378407 LBFGS step = 0.000025912 Function value and RMS = -10088.7417378407 0.0000949824 after 24 LBFGS steps Proposed step size: 0.0000440902 New energy: -10088.7417378733 LBFGS step = 0.000044090 Function value and RMS = -10088.7417378733 0.0000822954 after 25 LBFGS steps Proposed step size: 0.0001962631 New energy: -10088.7417378472 LBFGS step = 0.000196263 Function value and RMS = -10088.7417378472 0.0001061169 after 26 LBFGS steps Proposed step size: 0.0003527414 New energy: -10088.7417379990 LBFGS step = 0.000352741 Function value and RMS = -10088.7417379990 0.0001529566 after 27 LBFGS steps Proposed step size: 0.0006074037 New energy: -10088.7417380167 LBFGS step = 0.000607404 Function value and RMS = -10088.7417380167 0.0001433127 after 28 LBFGS steps Proposed step size: 0.0000772262 New energy: -10088.7417380456 LBFGS step = 0.000077226 Function value and RMS = -10088.7417380456 0.0000818197 after 29 LBFGS steps Proposed step size: 0.0000998086 New energy: -10088.7417380670 LBFGS step = 0.000099809 Function value and RMS = -10088.7417380670 0.0000987519 after 30 LBFGS steps Proposed step size: 0.0001843297 New energy: -10088.7417381024 LBFGS step = 0.000184330 Function value and RMS = -10088.7417381024 0.0001222567 after 31 LBFGS steps Proposed step size: 0.0004802990 New energy: -10088.7417381648 LBFGS step = 0.000480299 Function value and RMS = -10088.7417381648 0.0001725871 after 32 LBFGS steps Proposed step size: 0.0002129166 New energy: -10088.7417381490 LBFGS step = 0.000212917 Function value and RMS = -10088.7417381490 0.0001000839 after 33 LBFGS steps Proposed step size: 0.0001332010 New energy: -10088.7417382216 LBFGS step = 0.000133201 Function value and RMS = -10088.7417382216 0.0000988217 after 34 LBFGS steps Proposed step size: 0.0002293083 New energy: -10088.7417382216 LBFGS step = 0.000229308 Function value and RMS = -10088.7417382216 0.0001200458 after 35 LBFGS steps Proposed step size: 0.0004815872 New energy: -10088.7417381350 LBFGS step = 0.000481587 Function value and RMS = -10088.7417381350 0.0002485352 after 36 LBFGS steps Proposed step size: 0.0001115548 New energy: -10088.7417382849 LBFGS step = 0.000111555 Function value and RMS = -10088.7417382849 0.0001088638 after 37 LBFGS steps Proposed step size: 0.0001249834 New energy: -10088.7417382859 LBFGS step = 0.000124983 Function value and RMS = -10088.7417382859 0.0000858637 after 38 LBFGS steps Proposed step size: 0.0001793386 New energy: -10088.7417383110 LBFGS step = 0.000179339 Function value and RMS = -10088.7417383110 0.0001060667 after 39 LBFGS steps Proposed step size: 0.0003841673 New energy: -10088.7417383660 LBFGS step = 0.000384167 Function value and RMS = -10088.7417383660 0.0001655698 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007440218 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001656 Beginning of optimization cycle 118. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84453 -7.79749 -7.89157 -10088.741742264479 -10088.741742311977 -10088.741738365963 Predicted gradient component = 0.0000237487 Function value and RMS = -7.7974926878 0.0006907141 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0447633873 ,factor on device: 0.0447633873 ,G norm: 0.0447633873 Proposed step size: 0.0044763387 D,D2,D3,E+,E-,E = -7.85757 -7.79743 -7.91770 -10088.741742285900 -10088.741742303595 -10088.741738365963 Predicted gradient component = 0.0000088476 New energy: -7.7974349553 LBFGS step = 0.000200376 Function value and RMS = -7.7974349553 0.0109224480 after 1 LBFGS steps Eigenvalue % change = 0.000740405 Proposed step size: 0.000184222 D,D2,D3,E+,E-,E = -7.84919 -7.79749 -7.90088 -10088.741742283106 -10088.741742298007 -10088.741738365963 Predicted gradient component = 0.0000074506 New energy: -7.7974930685 LBFGS step = 0.000184222 Function value and RMS = -7.7974930685 0.0002700759 after 2 LBFGS steps Eigenvalue % change = 0.000745282 Diagonal inverse Hessian elements = 0.0002369195 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797493 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797493 0.000000 0.500000 0.000475 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417383511 0.0001655698 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0005067672 New energy: -10088.7417384321 LBFGS step = 0.000506767 Function value and RMS = -10088.7417384321 0.0001332564 after 1 LBFGS steps Proposed step size: 0.0000999180 New energy: -10088.7417384740 LBFGS step = 0.000099918 Function value and RMS = -10088.7417384740 0.0000845939 after 2 LBFGS steps Proposed step size: 0.0001380071 New energy: -10088.7417385243 LBFGS step = 0.000138007 Function value and RMS = -10088.7417385243 0.0001106606 after 3 LBFGS steps Proposed step size: 0.0002051138 New energy: -10088.7417385178 LBFGS step = 0.000205114 Function value and RMS = -10088.7417385178 0.0001485377 after 4 LBFGS steps Proposed step size: 0.0003381273 New energy: -10088.7417385401 LBFGS step = 0.000338127 Function value and RMS = -10088.7417385401 0.0001256608 after 5 LBFGS steps Proposed step size: 0.0006514316 New energy: -10088.7417386211 LBFGS step = 0.000651432 Function value and RMS = -10088.7417386211 0.0002802210 after 6 LBFGS steps Proposed step size: 0.0001486139 New energy: -10088.7417386286 LBFGS step = 0.000148614 Function value and RMS = -10088.7417386286 0.0001010780 after 7 LBFGS steps Proposed step size: 0.0000467510 New energy: -10088.7417387078 LBFGS step = 0.000046751 Function value and RMS = -10088.7417387078 0.0000919834 after 8 LBFGS steps Proposed step size: 0.0002393248 New energy: -10088.7417387497 LBFGS step = 0.000239325 Function value and RMS = -10088.7417387497 0.0001119233 after 9 LBFGS steps Proposed step size: 0.0004363887 New energy: -10088.7417387534 LBFGS step = 0.000436389 Function value and RMS = -10088.7417387534 0.0002598999 after 10 LBFGS steps Proposed step size: 0.0001971870 New energy: -10088.7417388707 LBFGS step = 0.000197187 Function value and RMS = -10088.7417388707 0.0001153593 after 11 LBFGS steps Proposed step size: 0.0002265714 New energy: -10088.7417389276 LBFGS step = 0.000226571 Function value and RMS = -10088.7417389276 0.0000867597 after 12 LBFGS steps Proposed step size: 0.0002651385 New energy: -10088.7417388763 LBFGS step = 0.000265139 Function value and RMS = -10088.7417388763 0.0001097005 after 13 LBFGS steps Proposed step size: 0.0003967428 New energy: -10088.7417389713 LBFGS step = 0.000396743 Function value and RMS = -10088.7417389713 0.0001298140 after 14 LBFGS steps Proposed step size: 0.0009868931 New energy: -10088.7417388828 LBFGS step = 0.000986893 Function value and RMS = -10088.7417388828 0.0004855990 after 15 LBFGS steps Proposed step size: 0.0002844833 New energy: -10088.7417390300 LBFGS step = 0.000284483 Function value and RMS = -10088.7417390300 0.0000954874 after 16 LBFGS steps Proposed step size: 0.0000261745 New energy: -10088.7417390309 LBFGS step = 0.000026174 Function value and RMS = -10088.7417390309 0.0000780737 after 17 LBFGS steps Proposed step size: 0.0001671187 New energy: -10088.7417391846 LBFGS step = 0.000167119 Function value and RMS = -10088.7417391846 0.0001028498 after 18 LBFGS steps Proposed step size: 0.0003465845 New energy: -10088.7417391837 LBFGS step = 0.000346585 Function value and RMS = -10088.7417391837 0.0001720771 after 19 LBFGS steps Proposed step size: 0.0005676433 New energy: -10088.7417393280 LBFGS step = 0.000567643 Function value and RMS = -10088.7417393280 0.0001171459 after 20 LBFGS steps Proposed step size: 0.0003065819 New energy: -10088.7417392917 LBFGS step = 0.000306582 Function value and RMS = -10088.7417392917 0.0000933212 after 21 LBFGS steps Proposed step size: 0.0004718888 New energy: -10088.7417392638 LBFGS step = 0.000471889 Function value and RMS = -10088.7417392638 0.0001552643 after 22 LBFGS steps Proposed step size: 0.0001222666 New energy: -10088.7417393830 LBFGS step = 0.000122267 Function value and RMS = -10088.7417393830 0.0001209375 after 23 LBFGS steps Proposed step size: 0.0000964808 New energy: -10088.7417393746 LBFGS step = 0.000096481 Function value and RMS = -10088.7417393746 0.0001111053 after 24 LBFGS steps Proposed step size: 0.0002593335 New energy: -10088.7417394929 LBFGS step = 0.000259333 Function value and RMS = -10088.7417394929 0.0001321506 after 25 LBFGS steps Proposed step size: 0.0003518465 New energy: -10088.7417394975 LBFGS step = 0.000351847 Function value and RMS = -10088.7417394975 0.0001946849 after 26 LBFGS steps Proposed step size: 0.0000678092 New energy: -10088.7417394640 LBFGS step = 0.000067809 Function value and RMS = -10088.7417394640 0.0001050513 after 27 LBFGS steps Proposed step size: 0.0002235705 New energy: -10088.7417394575 LBFGS step = 0.000223570 Function value and RMS = -10088.7417394575 0.0000920639 after 28 LBFGS steps Proposed step size: 0.0002391482 New energy: -10088.7417395664 LBFGS step = 0.000239148 Function value and RMS = -10088.7417395664 0.0001029469 after 29 LBFGS steps Proposed step size: 0.0004010965 New energy: -10088.7417395925 LBFGS step = 0.000401097 Function value and RMS = -10088.7417395925 0.0001254830 after 30 LBFGS steps Proposed step size: 0.0008066339 New energy: -10088.7417395674 LBFGS step = 0.000806634 Function value and RMS = -10088.7417395674 0.0003704732 after 31 LBFGS steps Proposed step size: 0.0002844273 New energy: -10088.7417397108 LBFGS step = 0.000284427 Function value and RMS = -10088.7417397108 0.0000790162 after 32 LBFGS steps Proposed step size: 0.0000467123 New energy: -10088.7417397145 LBFGS step = 0.000046712 Function value and RMS = -10088.7417397145 0.0000711349 after 33 LBFGS steps Proposed step size: 0.0000837729 New energy: -10088.7417397927 LBFGS step = 0.000083773 Function value and RMS = -10088.7417397927 0.0000963194 after 34 LBFGS steps Proposed step size: 0.0002734469 New energy: -10088.7417398235 LBFGS step = 0.000273447 Function value and RMS = -10088.7417398235 0.0002170025 after 35 LBFGS steps Proposed step size: 0.0002548322 New energy: -10088.7417398300 LBFGS step = 0.000254832 Function value and RMS = -10088.7417398300 0.0001021480 after 36 LBFGS steps Proposed step size: 0.0002918027 New energy: -10088.7417399241 LBFGS step = 0.000291803 Function value and RMS = -10088.7417399241 0.0000808752 after 37 LBFGS steps Proposed step size: 0.0003068603 New energy: -10088.7417398831 LBFGS step = 0.000306860 Function value and RMS = -10088.7417398831 0.0000992466 after 38 LBFGS steps Proposed step size: 0.0004349560 New energy: -10088.7417399390 LBFGS step = 0.000434956 Function value and RMS = -10088.7417399390 0.0002054514 after 39 LBFGS steps Proposed step size: 0.0001829449 New energy: -10088.7417400051 LBFGS step = 0.000182945 Function value and RMS = -10088.7417400051 0.0001076155 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004391022 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001076 Beginning of optimization cycle 119. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83429 -7.79757 -7.87100 -10088.741743912920 -10088.741743931547 -10088.741740005091 Predicted gradient component = 0.0000093132 Function value and RMS = -7.7975679036 0.0020114103 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1303542842 ,factor on device: 0.1303542842 ,G norm: 0.1303542842 Proposed step size: 0.0130354284 D,D2,D3,E+,E-,E = -7.89389 -7.79136 -7.99642 -10088.741743952036 -10088.741743952036 -10088.741740005091 Predicted gradient component = 0.0000000000 New energy: -7.7913580487 Function increased from -7.7975679036 to -7.7913580487 - reducing step size to 0.0001699224 D,D2,D3,E+,E-,E = -7.86502 -7.79753 -7.93251 -10088.741743921302 -10088.741743953899 -10088.741740005091 Predicted gradient component = 0.0000162981 New energy: -7.7975257147 LBFGS step = 0.000169922 Function value and RMS = -7.7975257147 0.0099539143 after 1 LBFGS steps Eigenvalue % change = 0.000541056 Proposed step size: 0.000139625 D,D2,D3,E+,E-,E = -7.84267 -7.79757 -7.88776 -10088.741743921302 -10088.741743931547 -10088.741740005091 Predicted gradient component = 0.0000051223 New energy: -7.7975699425 LBFGS step = 0.000139625 Function value and RMS = -7.7975699425 0.0003268753 after 2 LBFGS steps Eigenvalue % change = 0.000567200 Proposed step size: 0.000004619 D,D2,D3,E+,E-,E = -7.88644 -7.79757 -7.97531 -10088.741743940860 -10088.741743955761 -10088.741740005091 Predicted gradient component = 0.0000074506 New energy: -7.7975700266 LBFGS step = 0.000004619 Function value and RMS = -7.7975700266 0.0002881717 after 3 LBFGS steps Eigenvalue % change = 0.000001079 Diagonal inverse Hessian elements = 0.0007993509 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797570 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797570 -0.000000 0.500000 0.000220 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417400293 0.0001076155 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000477717 New energy: -10088.7417400759 LBFGS step = 0.000047772 Function value and RMS = -10088.7417400759 0.0000850628 after 1 LBFGS steps Proposed step size: 0.0000955663 New energy: -10088.7417400330 LBFGS step = 0.000095566 Function value and RMS = -10088.7417400330 0.0001022539 after 2 LBFGS steps Proposed step size: 0.0002891188 New energy: -10088.7417400768 LBFGS step = 0.000289119 Function value and RMS = -10088.7417400768 0.0001943423 after 3 LBFGS steps Proposed step size: 0.0002171357 New energy: -10088.7417401085 LBFGS step = 0.000217136 Function value and RMS = -10088.7417401085 0.0001071779 after 4 LBFGS steps Proposed step size: 0.0003245000 New energy: -10088.7417401085 LBFGS step = 0.000324500 Function value and RMS = -10088.7417401085 0.0000928048 after 5 LBFGS steps Proposed step size: 0.0003329849 New energy: -10088.7417401765 LBFGS step = 0.000332985 Function value and RMS = -10088.7417401765 0.0001045092 after 6 LBFGS steps Proposed step size: 0.0005503470 New energy: -10088.7417402621 LBFGS step = 0.000550347 Function value and RMS = -10088.7417402621 0.0002332841 after 7 LBFGS steps Proposed step size: 0.0002353433 New energy: -10088.7417403404 LBFGS step = 0.000235343 Function value and RMS = -10088.7417403404 0.0001042349 after 8 LBFGS steps Proposed step size: 0.0000482943 New energy: -10088.7417403162 LBFGS step = 0.000048294 Function value and RMS = -10088.7417403162 0.0000860172 after 9 LBFGS steps Proposed step size: 0.0001202171 New energy: -10088.7417403692 LBFGS step = 0.000120217 Function value and RMS = -10088.7417403692 0.0001022752 after 10 LBFGS steps Proposed step size: 0.0003422937 New energy: -10088.7417404922 LBFGS step = 0.000342294 Function value and RMS = -10088.7417404922 0.0001824907 after 11 LBFGS steps Proposed step size: 0.0002991222 New energy: -10088.7417404698 LBFGS step = 0.000299122 Function value and RMS = -10088.7417404698 0.0001033547 after 12 LBFGS steps Proposed step size: 0.0002719995 New energy: -10088.7417404987 LBFGS step = 0.000272000 Function value and RMS = -10088.7417404987 0.0000841678 after 13 LBFGS steps Proposed step size: 0.0003490518 New energy: -10088.7417405844 LBFGS step = 0.000349052 Function value and RMS = -10088.7417405844 0.0001321431 after 14 LBFGS steps Proposed step size: 0.0002672305 New energy: -10088.7417405238 LBFGS step = 0.000267230 Function value and RMS = -10088.7417405238 0.0001103858 after 15 LBFGS steps Proposed step size: 0.0001835480 New energy: -10088.7417405946 LBFGS step = 0.000183548 Function value and RMS = -10088.7417405946 0.0000971916 after 16 LBFGS steps Proposed step size: 0.0004032092 New energy: -10088.7417405685 LBFGS step = 0.000403209 Function value and RMS = -10088.7417405685 0.0001920568 after 17 LBFGS steps Proposed step size: 0.0000414299 New energy: -10088.7417406393 LBFGS step = 0.000041430 Function value and RMS = -10088.7417406393 0.0000954564 after 18 LBFGS steps Proposed step size: 0.0000373313 New energy: -10088.7417407222 LBFGS step = 0.000037331 Function value and RMS = -10088.7417407222 0.0000854871 after 19 LBFGS steps Proposed step size: 0.0003001180 New energy: -10088.7417406971 LBFGS step = 0.000300118 Function value and RMS = -10088.7417406971 0.0001128608 after 20 LBFGS steps Proposed step size: 0.0003793141 New energy: -10088.7417407138 LBFGS step = 0.000379314 Function value and RMS = -10088.7417407138 0.0002400916 after 21 LBFGS steps Proposed step size: 0.0001080074 New energy: -10088.7417407744 LBFGS step = 0.000108007 Function value and RMS = -10088.7417407744 0.0001031591 after 22 LBFGS steps Proposed step size: 0.0001848329 New energy: -10088.7417408368 LBFGS step = 0.000184833 Function value and RMS = -10088.7417408368 0.0000761802 after 23 LBFGS steps Proposed step size: 0.0002883316 New energy: -10088.7417408815 LBFGS step = 0.000288332 Function value and RMS = -10088.7417408815 0.0001044949 after 24 LBFGS steps Proposed step size: 0.0003456113 New energy: -10088.7417409280 LBFGS step = 0.000345611 Function value and RMS = -10088.7417409280 0.0001153352 after 25 LBFGS steps Proposed step size: 0.0008361356 New energy: -10088.7417408787 LBFGS step = 0.000836136 Function value and RMS = -10088.7417408787 0.0004821686 after 26 LBFGS steps Proposed step size: 0.0001775807 New energy: -10088.7417409997 LBFGS step = 0.000177581 Function value and RMS = -10088.7417409997 0.0001066299 after 27 LBFGS steps Proposed step size: 0.0000183194 New energy: -10088.7417409951 LBFGS step = 0.000018319 Function value and RMS = -10088.7417409951 0.0000703827 after 28 LBFGS steps Proposed step size: 0.0001793738 New energy: -10088.7417409755 LBFGS step = 0.000179374 Function value and RMS = -10088.7417409755 0.0000946484 after 29 LBFGS steps Proposed step size: 0.0002912361 New energy: -10088.7417410593 LBFGS step = 0.000291236 Function value and RMS = -10088.7417410593 0.0001061610 after 30 LBFGS steps Proposed step size: 0.0011611043 New energy: -10088.7417410742 LBFGS step = 0.001161104 Function value and RMS = -10088.7417410742 0.0004701601 after 31 LBFGS steps Proposed step size: 0.0002344970 New energy: -10088.7417411394 LBFGS step = 0.000234497 Function value and RMS = -10088.7417411394 0.0000855525 after 32 LBFGS steps Proposed step size: 0.0000221233 New energy: -10088.7417411143 LBFGS step = 0.000022123 Function value and RMS = -10088.7417411143 0.0000710241 after 33 LBFGS steps Proposed step size: 0.0002366016 New energy: -10088.7417412214 LBFGS step = 0.000236602 Function value and RMS = -10088.7417412214 0.0000894744 after 34 LBFGS steps Proposed step size: 0.0003783142 New energy: -10088.7417412121 LBFGS step = 0.000378314 Function value and RMS = -10088.7417412121 0.0002294577 after 35 LBFGS steps Proposed step size: 0.0002847950 New energy: -10088.7417413276 LBFGS step = 0.000284795 Function value and RMS = -10088.7417413276 0.0001072633 after 36 LBFGS steps Proposed step size: 0.0002744164 New energy: -10088.7417413592 LBFGS step = 0.000274416 Function value and RMS = -10088.7417413592 0.0000818460 after 37 LBFGS steps Proposed step size: 0.0002686007 New energy: -10088.7417413816 LBFGS step = 0.000268601 Function value and RMS = -10088.7417413816 0.0000964166 after 38 LBFGS steps Proposed step size: 0.0004749474 New energy: -10088.7417414421 LBFGS step = 0.000474947 Function value and RMS = -10088.7417414421 0.0001833788 after 39 LBFGS steps Proposed step size: 0.0004412063 New energy: -10088.7417414794 LBFGS step = 0.000441206 Function value and RMS = -10088.7417414794 0.0001066577 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006056664 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001067 Beginning of optimization cycle 120. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74488 -7.79764 -7.69212 -10088.741745305248 -10088.741745398380 -10088.741741479374 Predicted gradient component = 0.0000465661 Function value and RMS = -7.7976390528 0.0005386737 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0349100482 ,factor on device: 0.0349100482 ,G norm: 0.0349100482 Proposed step size: 0.0034910048 D,D2,D3,E+,E-,E = -7.77934 -7.79763 -7.76104 -10088.741745326668 -10088.741745411418 -10088.741741479374 Predicted gradient component = 0.0000423752 New energy: -7.7976343706 LBFGS step = 0.000121871 Function value and RMS = -7.7976343706 0.0028428416 after 1 LBFGS steps Eigenvalue % change = 0.000060047 Proposed step size: 0.000079946 D,D2,D3,E+,E-,E = -7.74488 -7.79764 -7.69212 -10088.741745321080 -10088.741745382547 -10088.741741479374 Predicted gradient component = 0.0000307336 New energy: -7.7976399129 LBFGS step = 0.000079946 Function value and RMS = -7.7976399129 0.0003210329 after 2 LBFGS steps Eigenvalue % change = 0.000071077 Proposed step size: 0.000007486 D,D2,D3,E+,E-,E = -7.74115 -7.79764 -7.68467 -10088.741745319217 -10088.741745380685 -10088.741741479374 Predicted gradient component = 0.0000307336 New energy: -7.7976400173 LBFGS step = 0.000007486 Function value and RMS = -7.7976400173 0.0002598901 after 3 LBFGS steps Eigenvalue % change = 0.000001339 Diagonal inverse Hessian elements = 0.0002402436 Reason for termination: Convergence achieved Smallest eigenvalue converged in 3 steps value is -7.797640 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797640 0.000000 0.500000 0.000237 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417414384 0.0001066577 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000325216 New energy: -10088.7417414850 LBFGS step = 0.000032522 Function value and RMS = -10088.7417414850 0.0000793971 after 1 LBFGS steps Proposed step size: 0.0001290703 New energy: -10088.7417415958 LBFGS step = 0.000129070 Function value and RMS = -10088.7417415958 0.0001286259 after 2 LBFGS steps Proposed step size: 0.0002374803 New energy: -10088.7417416461 LBFGS step = 0.000237480 Function value and RMS = -10088.7417416461 0.0001490801 after 3 LBFGS steps Proposed step size: 0.0001966722 New energy: -10088.7417415874 LBFGS step = 0.000196672 Function value and RMS = -10088.7417415874 0.0001096016 after 4 LBFGS steps Proposed step size: 0.0006383154 New energy: -10088.7417416628 LBFGS step = 0.000638315 Function value and RMS = -10088.7417416628 0.0001305594 after 5 LBFGS steps Proposed step size: 0.0002761932 New energy: -10088.7417416591 LBFGS step = 0.000276193 Function value and RMS = -10088.7417416591 0.0001570691 after 6 LBFGS steps Proposed step size: 0.0000283148 New energy: -10088.7417417467 LBFGS step = 0.000028315 Function value and RMS = -10088.7417417467 0.0001151394 after 7 LBFGS steps Proposed step size: 0.0003306022 New energy: -10088.7417417634 LBFGS step = 0.000330602 Function value and RMS = -10088.7417417634 0.0000940624 after 8 LBFGS steps Proposed step size: 0.0002265827 New energy: -10088.7417418147 LBFGS step = 0.000226583 Function value and RMS = -10088.7417418147 0.0001180600 after 9 LBFGS steps Proposed step size: 0.0004867718 New energy: -10088.7417418584 LBFGS step = 0.000486772 Function value and RMS = -10088.7417418584 0.0000957858 after 10 LBFGS steps Proposed step size: 0.0005935926 New energy: -10088.7417418780 LBFGS step = 0.000593593 Function value and RMS = -10088.7417418780 0.0002908677 after 11 LBFGS steps Proposed step size: 0.0000989542 New energy: -10088.7417419385 LBFGS step = 0.000098954 Function value and RMS = -10088.7417419385 0.0001032575 after 12 LBFGS steps Proposed step size: 0.0000463213 New energy: -10088.7417420167 LBFGS step = 0.000046321 Function value and RMS = -10088.7417420167 0.0000732533 after 13 LBFGS steps Proposed step size: 0.0001739032 New energy: -10088.7417420484 LBFGS step = 0.000173903 Function value and RMS = -10088.7417420484 0.0000932036 after 14 LBFGS steps Proposed step size: 0.0003411922 New energy: -10088.7417420521 LBFGS step = 0.000341192 Function value and RMS = -10088.7417420521 0.0001275715 after 15 LBFGS steps Proposed step size: 0.0008458425 New energy: -10088.7417421769 LBFGS step = 0.000845843 Function value and RMS = -10088.7417421769 0.0002733980 after 16 LBFGS steps Proposed step size: 0.0000130768 New energy: -10088.7417421164 LBFGS step = 0.000013077 Function value and RMS = -10088.7417421164 0.0000854396 after 17 LBFGS steps Proposed step size: 0.0000341565 New energy: -10088.7417421257 LBFGS step = 0.000034157 Function value and RMS = -10088.7417421257 0.0000835663 after 18 LBFGS steps Proposed step size: 0.0002080575 New energy: -10088.7417422123 LBFGS step = 0.000208057 Function value and RMS = -10088.7417422123 0.0001054614 after 19 LBFGS steps Proposed step size: 0.0004694243 New energy: -10088.7417422570 LBFGS step = 0.000469424 Function value and RMS = -10088.7417422570 0.0002143551 after 20 LBFGS steps Proposed step size: 0.0004546568 New energy: -10088.7417423502 LBFGS step = 0.000454657 Function value and RMS = -10088.7417423502 0.0001105545 after 21 LBFGS steps Proposed step size: 0.0001751938 New energy: -10088.7417423176 LBFGS step = 0.000175194 Function value and RMS = -10088.7417423176 0.0000841181 after 22 LBFGS steps Proposed step size: 0.0003096804 New energy: -10088.7417423977 LBFGS step = 0.000309680 Function value and RMS = -10088.7417423977 0.0001249030 after 23 LBFGS steps Proposed step size: 0.0003143353 New energy: -10088.7417424330 LBFGS step = 0.000314335 Function value and RMS = -10088.7417424330 0.0001705146 after 24 LBFGS steps Proposed step size: 0.0001289907 New energy: -10088.7417424954 LBFGS step = 0.000128991 Function value and RMS = -10088.7417424954 0.0001177408 after 25 LBFGS steps Proposed step size: 0.0003700508 New energy: -10088.7417424796 LBFGS step = 0.000370051 Function value and RMS = -10088.7417424796 0.0000986514 after 26 LBFGS steps Proposed step size: 0.0001998286 New energy: -10088.7417425727 LBFGS step = 0.000199829 Function value and RMS = -10088.7417425727 0.0001419008 after 27 LBFGS steps Proposed step size: 0.0002208377 New energy: -10088.7417426091 LBFGS step = 0.000220838 Function value and RMS = -10088.7417426091 0.0001194454 after 28 LBFGS steps Proposed step size: 0.0006730674 New energy: -10088.7417426063 LBFGS step = 0.000673067 Function value and RMS = -10088.7417426063 0.0001946801 after 29 LBFGS steps Proposed step size: 0.0002374811 New energy: -10088.7417426584 LBFGS step = 0.000237481 Function value and RMS = -10088.7417426584 0.0001336541 after 30 LBFGS steps Proposed step size: 0.0000692309 New energy: -10088.7417427106 LBFGS step = 0.000069231 Function value and RMS = -10088.7417427106 0.0000872701 after 31 LBFGS steps Proposed step size: 0.0000446469 New energy: -10088.7417427236 LBFGS step = 0.000044647 Function value and RMS = -10088.7417427236 0.0000799297 after 32 LBFGS steps Proposed step size: 0.0002976079 New energy: -10088.7417428689 LBFGS step = 0.000297608 Function value and RMS = -10088.7417428689 0.0001390957 after 33 LBFGS steps Proposed step size: 0.0004787746 New energy: -10088.7417429090 LBFGS step = 0.000478775 Function value and RMS = -10088.7417429090 0.0001254064 after 34 LBFGS steps Proposed step size: 0.0003839401 New energy: -10088.7417429471 LBFGS step = 0.000383940 Function value and RMS = -10088.7417429471 0.0001103693 after 35 LBFGS steps Proposed step size: 0.0004891492 New energy: -10088.7417429229 LBFGS step = 0.000489149 Function value and RMS = -10088.7417429229 0.0001034744 after 36 LBFGS steps Proposed step size: 0.0002317967 New energy: -10088.7417429425 LBFGS step = 0.000231797 Function value and RMS = -10088.7417429425 0.0001291413 after 37 LBFGS steps Proposed step size: 0.0002784804 New energy: -10088.7417430589 LBFGS step = 0.000278480 Function value and RMS = -10088.7417430589 0.0001481014 after 38 LBFGS steps Proposed step size: 0.0002242658 New energy: -10088.7417430924 LBFGS step = 0.000224266 Function value and RMS = -10088.7417430924 0.0001174269 after 39 LBFGS steps Proposed step size: 0.0000931019 New energy: -10088.7417430626 LBFGS step = 0.000093102 Function value and RMS = -10088.7417430626 0.0001047894 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010500022 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001048 Beginning of optimization cycle 121. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.90134 -7.79771 -8.00497 -10088.741747013293 -10088.741747013293 -10088.741743062623 Predicted gradient component = 0.0000000000 Function value and RMS = -7.7977115262 0.0006872545 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0445391812 ,factor on device: 0.0445391812 ,G norm: 0.0445391812 Proposed step size: 0.0044539181 D,D2,D3,E+,E-,E = -7.82032 -7.79765 -7.84299 -10088.741746960208 -10088.741746985354 -10088.741743062623 Predicted gradient component = 0.0000125729 New energy: -7.7976455686 LBFGS step = 0.000198374 Function value and RMS = -7.7976455686 0.0123325797 after 1 LBFGS steps Eigenvalue % change = 0.000845866 Proposed step size: 0.000184450 D,D2,D3,E+,E-,E = -7.89762 -7.79771 -7.99752 -10088.741747017950 -10088.741747004911 -10088.741743062623 Predicted gradient component = -0.0000065193 New energy: -7.7977118975 LBFGS step = 0.000184450 Function value and RMS = -7.7977118975 0.0002934917 after 2 LBFGS steps Eigenvalue % change = 0.000850619 Diagonal inverse Hessian elements = 0.0002114407 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797712 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797712 0.000000 0.500000 0.000269 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417430691 0.0001047894 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003773858 New energy: -10088.7417431492 LBFGS step = 0.000377386 Function value and RMS = -10088.7417431492 0.0001732663 after 1 LBFGS steps Proposed step size: 0.0004477198 New energy: -10088.7417431735 LBFGS step = 0.000447720 Function value and RMS = -10088.7417431735 0.0001376483 after 2 LBFGS steps Proposed step size: 0.0001788862 New energy: -10088.7417433038 LBFGS step = 0.000178886 Function value and RMS = -10088.7417433038 0.0001035517 after 3 LBFGS steps Proposed step size: 0.0005029697 New energy: -10088.7417433001 LBFGS step = 0.000502970 Function value and RMS = -10088.7417433001 0.0001205183 after 4 LBFGS steps Proposed step size: 0.0003245964 New energy: -10088.7417432852 LBFGS step = 0.000324596 Function value and RMS = -10088.7417432852 0.0001853923 after 5 LBFGS steps Proposed step size: 0.0000523962 New energy: -10088.7417433439 LBFGS step = 0.000052396 Function value and RMS = -10088.7417433439 0.0001182422 after 6 LBFGS steps Proposed step size: 0.0001873078 New energy: -10088.7417434296 LBFGS step = 0.000187308 Function value and RMS = -10088.7417434296 0.0000973693 after 7 LBFGS steps Proposed step size: 0.0002029275 New energy: -10088.7417434705 LBFGS step = 0.000202927 Function value and RMS = -10088.7417434705 0.0001135545 after 8 LBFGS steps Proposed step size: 0.0008402944 New energy: -10088.7417433998 LBFGS step = 0.000840294 Function value and RMS = -10088.7417433998 0.0002393611 after 9 LBFGS steps Proposed step size: 0.0002465667 New energy: -10088.7417435739 LBFGS step = 0.000246567 Function value and RMS = -10088.7417435739 0.0001110209 after 10 LBFGS steps Proposed step size: 0.0000362073 New energy: -10088.7417436019 LBFGS step = 0.000036207 Function value and RMS = -10088.7417436019 0.0000968209 after 11 LBFGS steps Proposed step size: 0.0002087238 New energy: -10088.7417436559 LBFGS step = 0.000208724 Function value and RMS = -10088.7417436559 0.0001207216 after 12 LBFGS steps Proposed step size: 0.0004540545 New energy: -10088.7417436726 LBFGS step = 0.000454055 Function value and RMS = -10088.7417436726 0.0002334473 after 13 LBFGS steps Proposed step size: 0.0001345041 New energy: -10088.7417437742 LBFGS step = 0.000134504 Function value and RMS = -10088.7417437742 0.0001188751 after 14 LBFGS steps Proposed step size: 0.0003091301 New energy: -10088.7417438449 LBFGS step = 0.000309130 Function value and RMS = -10088.7417438449 0.0000966555 after 15 LBFGS steps Proposed step size: 0.0002709900 New energy: -10088.7417438114 LBFGS step = 0.000270990 Function value and RMS = -10088.7417438114 0.0001099385 after 16 LBFGS steps Proposed step size: 0.0007442443 New energy: -10088.7417438487 LBFGS step = 0.000744244 Function value and RMS = -10088.7417438487 0.0001707509 after 17 LBFGS steps Proposed step size: 0.0011245926 New energy: -10088.7417438319 LBFGS step = 0.001124593 Function value and RMS = -10088.7417438319 0.0003270563 after 18 LBFGS steps Proposed step size: 0.0003369956 New energy: -10088.7417439967 LBFGS step = 0.000336996 Function value and RMS = -10088.7417439967 0.0000917317 after 19 LBFGS steps Proposed step size: 0.0000489328 New energy: -10088.7417440042 LBFGS step = 0.000048933 Function value and RMS = -10088.7417440042 0.0000828658 after 20 LBFGS steps Proposed step size: 0.0001503184 New energy: -10088.7417440154 LBFGS step = 0.000150318 Function value and RMS = -10088.7417440154 0.0001120328 after 21 LBFGS steps Proposed step size: 0.0004765584 New energy: -10088.7417441495 LBFGS step = 0.000476558 Function value and RMS = -10088.7417441495 0.0002301782 after 22 LBFGS steps Proposed step size: 0.0004578069 New energy: -10088.7417441569 LBFGS step = 0.000457807 Function value and RMS = -10088.7417441569 0.0001174835 after 23 LBFGS steps Proposed step size: 0.0004440544 New energy: -10088.7417442305 LBFGS step = 0.000444054 Function value and RMS = -10088.7417442305 0.0000933633 after 24 LBFGS steps Proposed step size: 0.0005092714 New energy: -10088.7417443208 LBFGS step = 0.000509271 Function value and RMS = -10088.7417443208 0.0001213195 after 25 LBFGS steps Proposed step size: 0.0006591063 New energy: -10088.7417443339 LBFGS step = 0.000659106 Function value and RMS = -10088.7417443339 0.0002200853 after 26 LBFGS steps Proposed step size: 0.0001795385 New energy: -10088.7417443236 LBFGS step = 0.000179539 Function value and RMS = -10088.7417443236 0.0001173084 after 27 LBFGS steps Proposed step size: 0.0001065209 New energy: -10088.7417443432 LBFGS step = 0.000106521 Function value and RMS = -10088.7417443432 0.0001004148 after 28 LBFGS steps Proposed step size: 0.0001996763 New energy: -10088.7417444158 LBFGS step = 0.000199676 Function value and RMS = -10088.7417444158 0.0001181777 after 29 LBFGS steps Proposed step size: 0.0006261816 New energy: -10088.7417444419 LBFGS step = 0.000626182 Function value and RMS = -10088.7417444419 0.0002432290 after 30 LBFGS steps Proposed step size: 0.0003608431 New energy: -10088.7417445481 LBFGS step = 0.000360843 Function value and RMS = -10088.7417445481 0.0001127442 after 31 LBFGS steps Proposed step size: 0.0003185873 New energy: -10088.7417445481 LBFGS step = 0.000318587 Function value and RMS = -10088.7417445481 0.0000975926 after 32 LBFGS steps Proposed step size: 0.0004589678 New energy: -10088.7417446291 LBFGS step = 0.000458968 Function value and RMS = -10088.7417446291 0.0001207936 after 33 LBFGS steps Proposed step size: 0.0006746617 New energy: -10088.7417446533 LBFGS step = 0.000674662 Function value and RMS = -10088.7417446533 0.0002473596 after 34 LBFGS steps Proposed step size: 0.0002578728 New energy: -10088.7417447502 LBFGS step = 0.000257873 Function value and RMS = -10088.7417447502 0.0001218056 after 35 LBFGS steps Proposed step size: 0.0001659447 New energy: -10088.7417447288 LBFGS step = 0.000165945 Function value and RMS = -10088.7417447288 0.0000964728 after 36 LBFGS steps Proposed step size: 0.0002099399 New energy: -10088.7417448116 LBFGS step = 0.000209940 Function value and RMS = -10088.7417448116 0.0001122711 after 37 LBFGS steps Proposed step size: 0.0005351769 New energy: -10088.7417448731 LBFGS step = 0.000535177 Function value and RMS = -10088.7417448731 0.0001936423 after 38 LBFGS steps Proposed step size: 0.0005908298 New energy: -10088.7417449420 LBFGS step = 0.000590830 Function value and RMS = -10088.7417449420 0.0001236442 after 39 LBFGS steps Proposed step size: 0.0002235066 New energy: -10088.7417449411 LBFGS step = 0.000223507 Function value and RMS = -10088.7417449411 0.0000909274 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007771139 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000909 Beginning of optimization cycle 122. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86688 -7.79775 -7.93602 -10088.741748867556 -10088.741748881526 -10088.741744941100 Predicted gradient component = 0.0000069849 Function value and RMS = -7.7977481688 0.0012506070 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0810485956 ,factor on device: 0.0810485956 ,G norm: 0.0810485956 Proposed step size: 0.0081048596 D,D2,D3,E+,E-,E = -7.86223 -7.79699 -7.92746 -10088.741748853587 -10088.741748890840 -10088.741744941100 Predicted gradient component = 0.0000186265 New energy: -7.7969941897 LBFGS step = 0.000656887 Function value and RMS = -7.7969941897 0.0404257912 after 1 LBFGS steps Eigenvalue % change = 0.009670125 Proposed step size: 0.000631651 D,D2,D3,E+,E-,E = -7.84080 -7.79775 -7.88386 -10088.741748849861 -10088.741748873144 -10088.741744941100 Predicted gradient component = 0.0000116415 New energy: -7.7977493293 LBFGS step = 0.000631651 Function value and RMS = -7.7977493293 0.0004550060 after 2 LBFGS steps Eigenvalue % change = 0.009684072 Proposed step size: 0.000007111 D,D2,D3,E+,E-,E = -7.87992 -7.79775 -7.96209 -10088.741748861969 -10088.741748900153 -10088.741744941100 Predicted gradient component = 0.0000190921 New energy: -7.7977495120 LBFGS step = 0.000007111 Function value and RMS = -7.7977495120 0.0003908181 after 3 LBFGS steps Eigenvalue % change = 0.000002343 Proposed step size: 0.000064611 D,D2,D3,E+,E-,E = -7.84360 -7.79775 -7.88945 -10088.741748863831 -10088.741748861969 -10088.741744941100 Predicted gradient component = -0.0000009313 New energy: -7.7977501945 LBFGS step = 0.000064611 Function value and RMS = -7.7977501945 0.0006255383 after 4 LBFGS steps Eigenvalue % change = 0.000008752 Proposed step size: 0.000043030 D,D2,D3,E+,E-,E = -7.86688 -7.79775 -7.93601 -10088.741748876870 -10088.741748872213 -10088.741744941100 Predicted gradient component = -0.0000023283 New energy: -7.7977495865 LBFGS step = 0.000043030 Function value and RMS = -7.7977495865 0.0015885428 after 5 LBFGS steps Eigenvalue % change = 0.000007796 Proposed step size: 0.000030275 D,D2,D3,E+,E-,E = -7.85291 -7.79775 -7.90807 -10088.741748859175 -10088.741748875938 -10088.741744941100 Predicted gradient component = 0.0000083819 New energy: -7.7977503713 LBFGS step = 0.000030275 Function value and RMS = -7.7977503713 0.0002299257 after 6 LBFGS steps Eigenvalue % change = 0.000010064 Diagonal inverse Hessian elements = 0.0001668727 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797750 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797750 0.000000 0.500000 0.000121 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417449262 0.0000909274 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0004409795 New energy: -10088.7417450342 LBFGS step = 0.000440979 Function value and RMS = -10088.7417450342 0.0001374115 after 1 LBFGS steps Proposed step size: 0.0003278683 New energy: -10088.7417450901 LBFGS step = 0.000327868 Function value and RMS = -10088.7417450901 0.0001576821 after 2 LBFGS steps Proposed step size: 0.0002340679 New energy: -10088.7417451274 LBFGS step = 0.000234068 Function value and RMS = -10088.7417451274 0.0001315534 after 3 LBFGS steps Proposed step size: 0.0008414413 New energy: -10088.7417451655 LBFGS step = 0.000841441 Function value and RMS = -10088.7417451655 0.0002312213 after 4 LBFGS steps Proposed step size: 0.0002358835 New energy: -10088.7417452205 LBFGS step = 0.000235883 Function value and RMS = -10088.7417452205 0.0001426691 after 5 LBFGS steps Proposed step size: 0.0000055211 New energy: -10088.7417452643 LBFGS step = 0.000005521 Function value and RMS = -10088.7417452643 0.0001103999 after 6 LBFGS steps Proposed step size: 0.0004844646 New energy: -10088.7417453183 LBFGS step = 0.000484465 Function value and RMS = -10088.7417453183 0.0001284005 after 7 LBFGS steps Proposed step size: 0.0005247566 New energy: -10088.7417453881 LBFGS step = 0.000524757 Function value and RMS = -10088.7417453881 0.0002383968 after 8 LBFGS steps Proposed step size: 0.0000712046 New energy: -10088.7417453798 LBFGS step = 0.000071205 Function value and RMS = -10088.7417453798 0.0001188375 after 9 LBFGS steps Proposed step size: 0.0002656828 New energy: -10088.7417454971 LBFGS step = 0.000265683 Function value and RMS = -10088.7417454971 0.0000860002 after 10 LBFGS steps Proposed step size: 0.0004086509 New energy: -10088.7417454869 LBFGS step = 0.000408651 Function value and RMS = -10088.7417454869 0.0001267798 after 11 LBFGS steps Proposed step size: 0.0005083661 New energy: -10088.7417455856 LBFGS step = 0.000508366 Function value and RMS = -10088.7417455856 0.0001363975 after 12 LBFGS steps Proposed step size: 0.0012387753 New energy: -10088.7417456312 LBFGS step = 0.001238775 Function value and RMS = -10088.7417456312 0.0004066067 after 13 LBFGS steps Proposed step size: 0.0003937566 New energy: -10088.7417456917 LBFGS step = 0.000393757 Function value and RMS = -10088.7417456917 0.0001385970 after 14 LBFGS steps Proposed step size: 0.0000153156 New energy: -10088.7417457607 LBFGS step = 0.000015316 Function value and RMS = -10088.7417457607 0.0000878346 after 15 LBFGS steps Proposed step size: 0.0001550586 New energy: -10088.7417457728 LBFGS step = 0.000155059 Function value and RMS = -10088.7417457728 0.0001092987 after 16 LBFGS steps Proposed step size: 0.0003892156 New energy: -10088.7417457858 LBFGS step = 0.000389216 Function value and RMS = -10088.7417457858 0.0002070400 after 17 LBFGS steps Proposed step size: 0.0003990501 New energy: -10088.7417459637 LBFGS step = 0.000399050 Function value and RMS = -10088.7417459637 0.0001393518 after 18 LBFGS steps Proposed step size: 0.0006514123 New energy: -10088.7417459963 LBFGS step = 0.000651412 Function value and RMS = -10088.7417459963 0.0001058236 after 19 LBFGS steps Proposed step size: 0.0006192193 New energy: -10088.7417459739 LBFGS step = 0.000619219 Function value and RMS = -10088.7417459739 0.0001983415 after 20 LBFGS steps Proposed step size: 0.0002557651 New energy: -10088.7417460755 LBFGS step = 0.000255765 Function value and RMS = -10088.7417460755 0.0001284829 after 21 LBFGS steps Proposed step size: 0.0003528476 New energy: -10088.7417461406 LBFGS step = 0.000352848 Function value and RMS = -10088.7417461406 0.0001243037 after 22 LBFGS steps Proposed step size: 0.0004193908 New energy: -10088.7417462002 LBFGS step = 0.000419391 Function value and RMS = -10088.7417462002 0.0001423814 after 23 LBFGS steps Proposed step size: 0.0009224184 New energy: -10088.7417462487 LBFGS step = 0.000922418 Function value and RMS = -10088.7417462487 0.0003336586 after 24 LBFGS steps Proposed step size: 0.0000792577 New energy: -10088.7417463437 LBFGS step = 0.000079258 Function value and RMS = -10088.7417463437 0.0001269309 after 25 LBFGS steps Proposed step size: 0.0001694414 New energy: -10088.7417463250 LBFGS step = 0.000169441 Function value and RMS = -10088.7417463250 0.0001095820 after 26 LBFGS steps Proposed step size: 0.0004615126 New energy: -10088.7417464331 LBFGS step = 0.000461513 Function value and RMS = -10088.7417464331 0.0001390912 after 27 LBFGS steps Proposed step size: 0.0006796260 New energy: -10088.7417465262 LBFGS step = 0.000679626 Function value and RMS = -10088.7417465262 0.0001644140 after 28 LBFGS steps Proposed step size: 0.0015295912 New energy: -10088.7417465290 LBFGS step = 0.001529591 Function value and RMS = -10088.7417465290 0.0002955594 after 29 LBFGS steps Proposed step size: 0.0000819827 New energy: -10088.7417465691 LBFGS step = 0.000081983 Function value and RMS = -10088.7417465691 0.0001062955 after 30 LBFGS steps Proposed step size: 0.0000355314 New energy: -10088.7417467097 LBFGS step = 0.000035531 Function value and RMS = -10088.7417467097 0.0001137062 after 31 LBFGS steps Proposed step size: 0.0003253055 New energy: -10088.7417467916 LBFGS step = 0.000325306 Function value and RMS = -10088.7417467916 0.0001469762 after 32 LBFGS steps Proposed step size: 0.0009083711 New energy: -10088.7417467879 LBFGS step = 0.000908371 Function value and RMS = -10088.7417467879 0.0003928850 after 33 LBFGS steps Proposed step size: 0.0002368450 New energy: -10088.7417468941 LBFGS step = 0.000236845 Function value and RMS = -10088.7417468941 0.0001283692 after 34 LBFGS steps Proposed step size: 0.0003425827 New energy: -10088.7417469239 LBFGS step = 0.000342583 Function value and RMS = -10088.7417469239 0.0000981281 after 35 LBFGS steps Proposed step size: 0.0005857281 New energy: -10088.7417469928 LBFGS step = 0.000585728 Function value and RMS = -10088.7417469928 0.0001258048 after 36 LBFGS steps Proposed step size: 0.0007205315 New energy: -10088.7417470170 LBFGS step = 0.000720531 Function value and RMS = -10088.7417470170 0.0001504848 after 37 LBFGS steps Proposed step size: 0.0017335639 New energy: -10088.7417470869 LBFGS step = 0.001733564 Function value and RMS = -10088.7417470869 0.0004644019 after 38 LBFGS steps Proposed step size: 0.0004669302 New energy: -10088.7417472294 LBFGS step = 0.000466930 Function value and RMS = -10088.7417472294 0.0001100963 after 39 LBFGS steps Proposed step size: 0.0001277887 New energy: -10088.7417471744 LBFGS step = 0.000127789 Function value and RMS = -10088.7417471744 0.0000958333 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007511729 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000958 Beginning of optimization cycle 123. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83987 -7.79757 -7.88218 -10088.741751106456 -10088.741751082242 -10088.741747174412 Predicted gradient component = -0.0000121072 Function value and RMS = -7.7975666011 0.0006935819 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0449492460 ,factor on device: 0.0449492460 ,G norm: 0.0449492460 Proposed step size: 0.0044949246 D,D2,D3,E+,E-,E = -7.84826 -7.79752 -7.89899 -10088.741751120426 -10088.741751076654 -10088.741747174412 Predicted gradient component = -0.0000218861 New energy: -7.7975244229 LBFGS step = 0.000202043 Function value and RMS = -7.7975244229 0.0086226586 after 1 LBFGS steps Eigenvalue % change = 0.000540918 Proposed step size: 0.000179412 D,D2,D3,E+,E-,E = -7.82590 -7.79757 -7.85424 -10088.741751099005 -10088.741751075722 -10088.741747174412 Predicted gradient component = -0.0000116415 New energy: -7.7975671979 LBFGS step = 0.000179412 Function value and RMS = -7.7975671979 0.0002834009 after 2 LBFGS steps Eigenvalue % change = 0.000548568 Diagonal inverse Hessian elements = 0.0002797206 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797567 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797567 0.000000 0.500000 0.000310 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417471791 0.0000958333 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001374430 New energy: -10088.7417472517 LBFGS step = 0.000137443 Function value and RMS = -10088.7417472517 0.0001276020 after 1 LBFGS steps Proposed step size: 0.0006748333 New energy: -10088.7417474156 LBFGS step = 0.000674833 Function value and RMS = -10088.7417474156 0.0002530186 after 2 LBFGS steps Proposed step size: 0.0007298983 New energy: -10088.7417474035 LBFGS step = 0.000729898 Function value and RMS = -10088.7417474035 0.0001390752 after 3 LBFGS steps Proposed step size: 0.0006701813 New energy: -10088.7417474585 LBFGS step = 0.000670181 Function value and RMS = -10088.7417474585 0.0001047794 after 4 LBFGS steps Proposed step size: 0.0008594456 New energy: -10088.7417475656 LBFGS step = 0.000859446 Function value and RMS = -10088.7417475656 0.0001576510 after 5 LBFGS steps Proposed step size: 0.0007094771 New energy: -10088.7417476000 LBFGS step = 0.000709477 Function value and RMS = -10088.7417476000 0.0001891642 after 6 LBFGS steps Proposed step size: 0.0001836333 New energy: -10088.7417476680 LBFGS step = 0.000183633 Function value and RMS = -10088.7417476680 0.0001352082 after 7 LBFGS steps Proposed step size: 0.0002716382 New energy: -10088.7417477770 LBFGS step = 0.000271638 Function value and RMS = -10088.7417477770 0.0001576621 after 8 LBFGS steps Proposed step size: 0.0002114657 New energy: -10088.7417477416 LBFGS step = 0.000211466 Function value and RMS = -10088.7417477416 0.0001774476 after 9 LBFGS steps Proposed step size: 0.0001787757 New energy: -10088.7417478142 LBFGS step = 0.000178776 Function value and RMS = -10088.7417478142 0.0001437544 after 10 LBFGS steps Proposed step size: 0.0012978248 New energy: -10088.7417479539 LBFGS step = 0.001297825 Function value and RMS = -10088.7417479539 0.0001705179 after 11 LBFGS steps Proposed step size: 0.0006750146 New energy: -10088.7417479977 LBFGS step = 0.000675015 Function value and RMS = -10088.7417479977 0.0002775069 after 12 LBFGS steps Proposed step size: 0.0000845325 New energy: -10088.7417480173 LBFGS step = 0.000084532 Function value and RMS = -10088.7417480173 0.0001330566 after 13 LBFGS steps Proposed step size: 0.0001106550 New energy: -10088.7417481029 LBFGS step = 0.000110655 Function value and RMS = -10088.7417481029 0.0000909869 after 14 LBFGS steps Proposed step size: 0.0003654611 New energy: -10088.7417480759 LBFGS step = 0.000365461 Function value and RMS = -10088.7417480759 0.0001401825 after 15 LBFGS steps Proposed step size: 0.0005157989 New energy: -10088.7417481663 LBFGS step = 0.000515799 Function value and RMS = -10088.7417481663 0.0001503085 after 16 LBFGS steps Proposed step size: 0.0016407988 New energy: -10088.7417481542 LBFGS step = 0.001640799 Function value and RMS = -10088.7417481542 0.0006182941 after 17 LBFGS steps Proposed step size: 0.0001924562 New energy: -10088.7417483898 LBFGS step = 0.000192456 Function value and RMS = -10088.7417483898 0.0001523393 after 18 LBFGS steps Proposed step size: 0.0000517434 New energy: -10088.7417483889 LBFGS step = 0.000051743 Function value and RMS = -10088.7417483889 0.0000936568 after 19 LBFGS steps Proposed step size: 0.0003853259 New energy: -10088.7417484932 LBFGS step = 0.000385326 Function value and RMS = -10088.7417484932 0.0001189313 after 20 LBFGS steps Proposed step size: 0.0004916043 New energy: -10088.7417485304 LBFGS step = 0.000491604 Function value and RMS = -10088.7417485304 0.0001258836 after 21 LBFGS steps Proposed step size: 0.0014571583 New energy: -10088.7417483954 LBFGS step = 0.001457158 Function value and RMS = -10088.7417483954 0.0007297599 after 22 LBFGS steps Proposed step size: 0.0001036305 New energy: -10088.7417486887 LBFGS step = 0.000103631 Function value and RMS = -10088.7417486887 0.0001195411 after 23 LBFGS steps Proposed step size: 0.0000536708 New energy: -10088.7417487241 LBFGS step = 0.000053671 Function value and RMS = -10088.7417487241 0.0000913494 after 24 LBFGS steps Proposed step size: 0.0004831661 New energy: -10088.7417488219 LBFGS step = 0.000483166 Function value and RMS = -10088.7417488219 0.0001142037 after 25 LBFGS steps Proposed step size: 0.0006901324 New energy: -10088.7417487958 LBFGS step = 0.000690132 Function value and RMS = -10088.7417487958 0.0002896998 after 26 LBFGS steps Proposed step size: 0.0003228338 New energy: -10088.7417489504 LBFGS step = 0.000322834 Function value and RMS = -10088.7417489504 0.0001363466 after 27 LBFGS steps Proposed step size: 0.0003980531 New energy: -10088.7417490091 LBFGS step = 0.000398053 Function value and RMS = -10088.7417490091 0.0000996432 after 28 LBFGS steps Proposed step size: 0.0003907156 New energy: -10088.7417489877 LBFGS step = 0.000390716 Function value and RMS = -10088.7417489877 0.0001177015 after 29 LBFGS steps Proposed step size: 0.0008661283 New energy: -10088.7417490231 LBFGS step = 0.000866128 Function value and RMS = -10088.7417490231 0.0002785383 after 30 LBFGS steps Proposed step size: 0.0004622265 New energy: -10088.7417491237 LBFGS step = 0.000462227 Function value and RMS = -10088.7417491237 0.0001227916 after 31 LBFGS steps Proposed step size: 0.0002088901 New energy: -10088.7417492038 LBFGS step = 0.000208890 Function value and RMS = -10088.7417492038 0.0001010388 after 32 LBFGS steps Proposed step size: 0.0003871812 New energy: -10088.7417492568 LBFGS step = 0.000387181 Function value and RMS = -10088.7417492568 0.0001262701 after 33 LBFGS steps Proposed step size: 0.0007660781 New energy: -10088.7417493537 LBFGS step = 0.000766078 Function value and RMS = -10088.7417493537 0.0003067862 after 34 LBFGS steps Proposed step size: 0.0001962319 New energy: -10088.7417493965 LBFGS step = 0.000196232 Function value and RMS = -10088.7417493965 0.0001324277 after 35 LBFGS steps Proposed step size: 0.0003061803 New energy: -10088.7417494291 LBFGS step = 0.000306180 Function value and RMS = -10088.7417494291 0.0001013182 after 36 LBFGS steps Proposed step size: 0.0004481981 New energy: -10088.7417494711 LBFGS step = 0.000448198 Function value and RMS = -10088.7417494711 0.0001208002 after 37 LBFGS steps Proposed step size: 0.0007042426 New energy: -10088.7417496042 LBFGS step = 0.000704243 Function value and RMS = -10088.7417496042 0.0001426482 after 38 LBFGS steps Proposed step size: 0.0017867136 New energy: -10088.7417494897 LBFGS step = 0.001786714 Function value and RMS = -10088.7417494897 0.0005565554 after 39 LBFGS steps Proposed step size: 0.0004538956 New energy: -10088.7417497495 LBFGS step = 0.000453896 Function value and RMS = -10088.7417497495 0.0001111629 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003108515 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001112 Beginning of optimization cycle 124. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75885 -7.79738 -7.72031 -10088.741753679700 -10088.741753578186 -10088.741749749519 Predicted gradient component = -0.0000507571 Function value and RMS = -7.7973841712 0.0015347549 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0994634843 ,factor on device: 0.0994634843 ,G norm: 0.0994634843 Proposed step size: 0.0099463484 D,D2,D3,E+,E-,E = -7.78213 -7.79578 -7.76849 -10088.741753698327 -10088.741753582843 -10088.741749749519 Predicted gradient component = -0.0000577420 New energy: -7.7957765173 Function increased from -7.7973841712 to -7.7957765173 - reducing step size to 0.0000989298 D,D2,D3,E+,E-,E = -7.78399 -7.79738 -7.77061 -10088.741753702052 -10088.741753580980 -10088.741749749519 Predicted gradient component = -0.0000605360 New energy: -7.7973769183 LBFGS step = 0.000098930 Function value and RMS = -7.7973769183 0.0046630701 after 1 LBFGS steps Eigenvalue % change = 0.000093017 Proposed step size: 0.000065520 D,D2,D3,E+,E-,E = -7.78493 -7.79739 -7.77246 -10088.741753692739 -10088.741753591225 -10088.741749749519 Predicted gradient component = -0.0000507571 New energy: -7.7973860827 LBFGS step = 0.000065520 Function value and RMS = -7.7973860827 0.0005944099 after 2 LBFGS steps Eigenvalue % change = 0.000117532 Proposed step size: 0.000009332 D,D2,D3,E+,E-,E = -7.79424 -7.79739 -7.79109 -10088.741753689945 -10088.741753603332 -10088.741749749519 Predicted gradient component = -0.0000433065 New energy: -7.7973863736 LBFGS step = 0.000009332 Function value and RMS = -7.7973863736 0.0004562949 after 3 LBFGS steps Eigenvalue % change = 0.000003731 Proposed step size: 0.000050951 D,D2,D3,E+,E-,E = -7.77934 -7.79739 -7.76129 -10088.741753683425 -10088.741753594950 -10088.741749749519 Predicted gradient component = -0.0000442378 New energy: -7.7973871213 LBFGS step = 0.000050951 Function value and RMS = -7.7973871213 0.0006312142 after 4 LBFGS steps Eigenvalue % change = 0.000009589 Proposed step size: 0.000034257 D,D2,D3,E+,E-,E = -7.81659 -7.79739 -7.83579 -10088.741753707640 -10088.741753607988 -10088.741749749519 Predicted gradient component = -0.0000498258 New energy: -7.7973869599 LBFGS step = 0.000034257 Function value and RMS = -7.7973869599 0.0012148154 after 5 LBFGS steps Eigenvalue % change = 0.000002070 Proposed step size: 0.000016127 D,D2,D3,E+,E-,E = -7.81938 -7.79739 -7.84138 -10088.741753699258 -10088.741753619164 -10088.741749749519 Predicted gradient component = -0.0000400469 New energy: -7.7973873810 LBFGS step = 0.000016127 Function value and RMS = -7.7973873810 0.0003214493 after 6 LBFGS steps Eigenvalue % change = 0.000005401 Proposed step size: 0.000005172 D,D2,D3,E+,E-,E = -7.79796 -7.79739 -7.79854 -10088.741753693670 -10088.741753603332 -10088.741749749519 Predicted gradient component = -0.0000451691 New energy: -7.7973874523 LBFGS step = 0.000005172 Function value and RMS = -7.7973874523 0.0002355130 after 7 LBFGS steps Eigenvalue % change = 0.000000914 Diagonal inverse Hessian elements = 0.0002379190 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.797387 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797387 0.000000 0.500000 0.000124 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417497495 0.0001111629 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000379930 New energy: -10088.7417498054 LBFGS step = 0.000037993 Function value and RMS = -10088.7417498054 0.0000909769 after 1 LBFGS steps Proposed step size: 0.0003203555 New energy: -10088.7417497970 LBFGS step = 0.000320355 Function value and RMS = -10088.7417497970 0.0001184870 after 2 LBFGS steps Proposed step size: 0.0006473733 New energy: -10088.7417498957 LBFGS step = 0.000647373 Function value and RMS = -10088.7417498957 0.0002225876 after 3 LBFGS steps Proposed step size: 0.0007683016 New energy: -10088.7417498818 LBFGS step = 0.000768302 Function value and RMS = -10088.7417498818 0.0001288231 after 4 LBFGS steps Proposed step size: 0.0006018004 New energy: -10088.7417500354 LBFGS step = 0.000601800 Function value and RMS = -10088.7417500354 0.0001046651 after 5 LBFGS steps Proposed step size: 0.0008071640 New energy: -10088.7417500354 LBFGS step = 0.000807164 Function value and RMS = -10088.7417500354 0.0001922568 after 6 LBFGS steps Proposed step size: 0.0006615770 New energy: -10088.7417501146 LBFGS step = 0.000661577 Function value and RMS = -10088.7417501146 0.0001763830 after 7 LBFGS steps Proposed step size: 0.0001147879 New energy: -10088.7417502180 LBFGS step = 0.000114788 Function value and RMS = -10088.7417502180 0.0001280879 after 8 LBFGS steps Proposed step size: 0.0004330220 New energy: -10088.7417502776 LBFGS step = 0.000433022 Function value and RMS = -10088.7417502776 0.0001540967 after 9 LBFGS steps Proposed step size: 0.0005218350 New energy: -10088.7417503549 LBFGS step = 0.000521835 Function value and RMS = -10088.7417503549 0.0002172366 after 10 LBFGS steps Proposed step size: 0.0002431259 New energy: -10088.7417503223 LBFGS step = 0.000243126 Function value and RMS = -10088.7417503223 0.0001521351 after 11 LBFGS steps Proposed step size: 0.0011207350 New energy: -10088.7417505011 LBFGS step = 0.001120735 Function value and RMS = -10088.7417505011 0.0001192670 after 12 LBFGS steps Proposed step size: 0.0004842349 New energy: -10088.7417505430 LBFGS step = 0.000484235 Function value and RMS = -10088.7417505430 0.0001466982 after 13 LBFGS steps Proposed step size: 0.0010521131 New energy: -10088.7417505989 LBFGS step = 0.001052113 Function value and RMS = -10088.7417505989 0.0001230955 after 14 LBFGS steps Proposed step size: 0.0008584152 New energy: -10088.7417507572 LBFGS step = 0.000858415 Function value and RMS = -10088.7417507572 0.0002663491 after 15 LBFGS steps Proposed step size: 0.0003981077 New energy: -10088.7417507796 LBFGS step = 0.000398108 Function value and RMS = -10088.7417507796 0.0001459394 after 16 LBFGS steps Proposed step size: 0.0002502583 New energy: -10088.7417508336 LBFGS step = 0.000250258 Function value and RMS = -10088.7417508336 0.0001147002 after 17 LBFGS steps Proposed step size: 0.0003953422 New energy: -10088.7417508932 LBFGS step = 0.000395342 Function value and RMS = -10088.7417508932 0.0001433390 after 18 LBFGS steps Proposed step size: 0.0011121627 New energy: -10088.7417510049 LBFGS step = 0.001112163 Function value and RMS = -10088.7417510049 0.0002289425 after 19 LBFGS steps Proposed step size: 0.0005184583 New energy: -10088.7417510338 LBFGS step = 0.000518458 Function value and RMS = -10088.7417510338 0.0001389337 after 20 LBFGS steps Proposed step size: 0.0004935086 New energy: -10088.7417511325 LBFGS step = 0.000493509 Function value and RMS = -10088.7417511325 0.0001269556 after 21 LBFGS steps Proposed step size: 0.0005386794 New energy: -10088.7417512219 LBFGS step = 0.000538679 Function value and RMS = -10088.7417512219 0.0001630241 after 22 LBFGS steps Proposed step size: 0.0007958387 New energy: -10088.7417513309 LBFGS step = 0.000795839 Function value and RMS = -10088.7417513309 0.0001707014 after 23 LBFGS steps Proposed step size: 0.0004459503 New energy: -10088.7417513300 LBFGS step = 0.000445950 Function value and RMS = -10088.7417513300 0.0001452238 after 24 LBFGS steps Proposed step size: 0.0005647557 New energy: -10088.7417515041 LBFGS step = 0.000564756 Function value and RMS = -10088.7417515041 0.0001431854 after 25 LBFGS steps Proposed step size: 0.0004423635 New energy: -10088.7417515693 LBFGS step = 0.000442363 Function value and RMS = -10088.7417515693 0.0001571560 after 26 LBFGS steps Proposed step size: 0.0007409077 New energy: -10088.7417516587 LBFGS step = 0.000740908 Function value and RMS = -10088.7417516587 0.0001561225 after 27 LBFGS steps Proposed step size: 0.0010279218 New energy: -10088.7417516522 LBFGS step = 0.001027922 Function value and RMS = -10088.7417516522 0.0001866694 after 28 LBFGS steps Proposed step size: 0.0005000761 New energy: -10088.7417517416 LBFGS step = 0.000500076 Function value and RMS = -10088.7417517416 0.0001450857 after 29 LBFGS steps Proposed step size: 0.0005178983 New energy: -10088.7417518273 LBFGS step = 0.000517898 Function value and RMS = -10088.7417518273 0.0001429941 after 30 LBFGS steps Proposed step size: 0.0005188533 New energy: -10088.7417519335 LBFGS step = 0.000518853 Function value and RMS = -10088.7417519335 0.0001624916 after 31 LBFGS steps Proposed step size: 0.0007514892 New energy: -10088.7417519614 LBFGS step = 0.000751489 Function value and RMS = -10088.7417519614 0.0001771461 after 32 LBFGS steps Proposed step size: 0.0006349484 New energy: -10088.7417520527 LBFGS step = 0.000634948 Function value and RMS = -10088.7417520527 0.0001530715 after 33 LBFGS steps Proposed step size: 0.0003821084 New energy: -10088.7417521663 LBFGS step = 0.000382108 Function value and RMS = -10088.7417521663 0.0001367582 after 34 LBFGS steps Proposed step size: 0.0009321288 New energy: -10088.7417522082 LBFGS step = 0.000932129 Function value and RMS = -10088.7417522082 0.0002394181 after 35 LBFGS steps Proposed step size: 0.0005379516 New energy: -10088.7417523731 LBFGS step = 0.000537952 Function value and RMS = -10088.7417523731 0.0001551130 after 36 LBFGS steps Proposed step size: 0.0002635254 New energy: -10088.7417524410 LBFGS step = 0.000263525 Function value and RMS = -10088.7417524410 0.0001388260 after 37 LBFGS steps Proposed step size: 0.0008816488 New energy: -10088.7417524578 LBFGS step = 0.000881649 Function value and RMS = -10088.7417524578 0.0001920020 after 38 LBFGS steps Proposed step size: 0.0010109300 New energy: -10088.7417525779 LBFGS step = 0.001010930 Function value and RMS = -10088.7417525779 0.0003053593 after 39 LBFGS steps Proposed step size: 0.0000126459 New energy: -10088.7417525472 LBFGS step = 0.000012646 Function value and RMS = -10088.7417525472 0.0001471034 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003452139 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001471 Beginning of optimization cycle 125. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86502 -7.79728 -7.93275 -10088.741756463423 -10088.741756496020 -10088.741752547212 Predicted gradient component = 0.0000162981 Function value and RMS = -7.7972849339 0.0011236343 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0728198224 ,factor on device: 0.0728198224 ,G norm: 0.0728198224 Proposed step size: 0.0072819822 D,D2,D3,E+,E-,E = -7.90413 -7.79698 -8.01129 -10088.741756481119 -10088.741756517440 -10088.741752547212 Predicted gradient component = 0.0000181608 New energy: -7.7969756578 LBFGS step = 0.000530273 Function value and RMS = -7.7969756578 0.0230692595 after 1 LBFGS steps Eigenvalue % change = 0.003966615 Proposed step size: 0.000492524 D,D2,D3,E+,E-,E = -7.87247 -7.79729 -7.94765 -10088.741756463423 -10088.741756503470 -10088.741752547212 Predicted gradient component = 0.0000200234 New energy: -7.7972864713 LBFGS step = 0.000492524 Function value and RMS = -7.7972864713 0.0004579553 after 2 LBFGS steps Eigenvalue % change = 0.003986175 Proposed step size: 0.000009314 D,D2,D3,E+,E-,E = -7.86129 -7.79729 -7.92530 -10088.741756471805 -10088.741756483912 -10088.741752547212 Predicted gradient component = 0.0000060536 New energy: -7.7972866417 LBFGS step = 0.000009314 Function value and RMS = -7.7972866417 0.0003753158 after 3 LBFGS steps Eigenvalue % change = 0.000002186 Proposed step size: 0.000051397 D,D2,D3,E+,E-,E = -7.90320 -7.79729 -8.00912 -10088.741756470874 -10088.741756526753 -10088.741752547212 Predicted gradient component = 0.0000279397 New energy: -7.7972872232 LBFGS step = 0.000051397 Function value and RMS = -7.7972872232 0.0004845442 after 4 LBFGS steps Eigenvalue % change = 0.000007457 Proposed step size: 0.000029075 D,D2,D3,E+,E-,E = -7.88458 -7.79729 -7.97187 -10088.741756465286 -10088.741756513715 -10088.741752547212 Predicted gradient component = 0.0000242144 New energy: -7.7972873329 LBFGS step = 0.000029075 Function value and RMS = -7.7972873329 0.0007370667 after 5 LBFGS steps Eigenvalue % change = 0.000001407 Proposed step size: 0.000006099 D,D2,D3,E+,E-,E = -7.90041 -7.79729 -8.00353 -10088.741756482981 -10088.741756511852 -10088.741752547212 Predicted gradient component = 0.0000144355 New energy: -7.7972875283 LBFGS step = 0.000006099 Function value and RMS = -7.7972875283 0.0003372846 after 6 LBFGS steps Eigenvalue % change = 0.000002506 Proposed step size: 0.000011999 D,D2,D3,E+,E-,E = -7.88458 -7.79729 -7.97187 -10088.741756464355 -10088.741756514646 -10088.741752547212 Predicted gradient component = 0.0000251457 New energy: -7.7972876604 LBFGS step = 0.000011999 Function value and RMS = -7.7972876604 0.0002204297 after 7 LBFGS steps Eigenvalue % change = 0.000001694 Diagonal inverse Hessian elements = 0.0002232511 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.797288 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797288 -0.000000 0.500000 0.001318 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417525547 0.0001471034 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002665195 New energy: -10088.7417526739 LBFGS step = 0.000266520 Function value and RMS = -10088.7417526739 0.0001204947 after 1 LBFGS steps Proposed step size: 0.0004381757 New energy: -10088.7417527949 LBFGS step = 0.000438176 Function value and RMS = -10088.7417527949 0.0001453848 after 2 LBFGS steps Proposed step size: 0.0009918412 New energy: -10088.7417529300 LBFGS step = 0.000991841 Function value and RMS = -10088.7417529300 0.0002176897 after 3 LBFGS steps Proposed step size: 0.0016430706 New energy: -10088.7417529058 LBFGS step = 0.001643071 Function value and RMS = -10088.7417529058 0.0003007490 after 4 LBFGS steps Proposed step size: 0.0003016699 New energy: -10088.7417529961 LBFGS step = 0.000301670 Function value and RMS = -10088.7417529961 0.0001096094 after 5 LBFGS steps Proposed step size: 0.0000361314 New energy: -10088.7417530781 LBFGS step = 0.000036131 Function value and RMS = -10088.7417530781 0.0001125187 after 6 LBFGS steps Proposed step size: 0.0002910616 New energy: -10088.7417531554 LBFGS step = 0.000291062 Function value and RMS = -10088.7417531554 0.0001506209 after 7 LBFGS steps Proposed step size: 0.0007732671 New energy: -10088.7417531842 LBFGS step = 0.000773267 Function value and RMS = -10088.7417531842 0.0003054724 after 8 LBFGS steps Proposed step size: 0.0007742082 New energy: -10088.7417533435 LBFGS step = 0.000774208 Function value and RMS = -10088.7417533435 0.0001446683 after 9 LBFGS steps Proposed step size: 0.0005219588 New energy: -10088.7417533705 LBFGS step = 0.000521959 Function value and RMS = -10088.7417533705 0.0001118151 after 10 LBFGS steps Proposed step size: 0.0006370294 New energy: -10088.7417533919 LBFGS step = 0.000637029 Function value and RMS = -10088.7417533919 0.0001464632 after 11 LBFGS steps Proposed step size: 0.0007816337 New energy: -10088.7417535484 LBFGS step = 0.000781634 Function value and RMS = -10088.7417535484 0.0002334908 after 12 LBFGS steps Proposed step size: 0.0003899788 New energy: -10088.7417535279 LBFGS step = 0.000389979 Function value and RMS = -10088.7417535279 0.0001484024 after 13 LBFGS steps Proposed step size: 0.0003096073 New energy: -10088.7417535959 LBFGS step = 0.000309607 Function value and RMS = -10088.7417535959 0.0001168814 after 14 LBFGS steps Proposed step size: 0.0003491951 New energy: -10088.7417536592 LBFGS step = 0.000349195 Function value and RMS = -10088.7417536592 0.0001593876 after 15 LBFGS steps Proposed step size: 0.0005908651 New energy: -10088.7417537645 LBFGS step = 0.000590865 Function value and RMS = -10088.7417537645 0.0001792654 after 16 LBFGS steps Proposed step size: 0.0004928153 New energy: -10088.7417538352 LBFGS step = 0.000492815 Function value and RMS = -10088.7417538352 0.0001328922 after 17 LBFGS steps Proposed step size: 0.0007783754 New energy: -10088.7417538306 LBFGS step = 0.000778375 Function value and RMS = -10088.7417538306 0.0001478503 after 18 LBFGS steps Proposed step size: 0.0003936584 New energy: -10088.7417539479 LBFGS step = 0.000393658 Function value and RMS = -10088.7417539479 0.0001538814 after 19 LBFGS steps Proposed step size: 0.0002004001 New energy: -10088.7417539638 LBFGS step = 0.000200400 Function value and RMS = -10088.7417539638 0.0001324447 after 20 LBFGS steps Proposed step size: 0.0006828315 New energy: -10088.7417540262 LBFGS step = 0.000682832 Function value and RMS = -10088.7417540262 0.0002308584 after 21 LBFGS steps Proposed step size: 0.0004072800 New energy: -10088.7417541295 LBFGS step = 0.000407280 Function value and RMS = -10088.7417541295 0.0001703353 after 22 LBFGS steps Proposed step size: 0.0000204237 New energy: -10088.7417541379 LBFGS step = 0.000020424 Function value and RMS = -10088.7417541379 0.0001084751 after 23 LBFGS steps Proposed step size: 0.0002590600 New energy: -10088.7417541556 LBFGS step = 0.000259060 Function value and RMS = -10088.7417541556 0.0000960112 after 24 LBFGS steps Proposed step size: 0.0004418455 New energy: -10088.7417542124 LBFGS step = 0.000441845 Function value and RMS = -10088.7417542124 0.0001308657 after 25 LBFGS steps Proposed step size: 0.0009779351 New energy: -10088.7417542608 LBFGS step = 0.000977935 Function value and RMS = -10088.7417542608 0.0002393585 after 26 LBFGS steps Proposed step size: 0.0003350222 New energy: -10088.7417543484 LBFGS step = 0.000335022 Function value and RMS = -10088.7417543484 0.0001110818 after 27 LBFGS steps Proposed step size: 0.0002038051 New energy: -10088.7417543987 LBFGS step = 0.000203805 Function value and RMS = -10088.7417543987 0.0001074008 after 28 LBFGS steps Proposed step size: 0.0003334848 New energy: -10088.7417544378 LBFGS step = 0.000333485 Function value and RMS = -10088.7417544378 0.0001360580 after 29 LBFGS steps Proposed step size: 0.0007579607 New energy: -10088.7417545039 LBFGS step = 0.000757961 Function value and RMS = -10088.7417545039 0.0003034287 after 30 LBFGS steps Proposed step size: 0.0000830108 New energy: -10088.7417545505 LBFGS step = 0.000083011 Function value and RMS = -10088.7417545505 0.0001189504 after 31 LBFGS steps Proposed step size: 0.0001738428 New energy: -10088.7417546306 LBFGS step = 0.000173843 Function value and RMS = -10088.7417546306 0.0000920456 after 32 LBFGS steps Proposed step size: 0.0003617585 New energy: -10088.7417545989 LBFGS step = 0.000361758 Function value and RMS = -10088.7417545989 0.0001163900 after 33 LBFGS steps Proposed step size: 0.0006171392 New energy: -10088.7417547125 LBFGS step = 0.000617139 Function value and RMS = -10088.7417547125 0.0001339715 after 34 LBFGS steps Proposed step size: 0.0015706943 New energy: -10088.7417546408 LBFGS step = 0.001570694 Function value and RMS = -10088.7417546408 0.0004852604 after 35 LBFGS steps Proposed step size: 0.0003547956 New energy: -10088.7417548420 LBFGS step = 0.000354796 Function value and RMS = -10088.7417548420 0.0001000389 after 36 LBFGS steps Proposed step size: 0.0000139864 New energy: -10088.7417548466 LBFGS step = 0.000013986 Function value and RMS = -10088.7417548466 0.0000833999 after 37 LBFGS steps Proposed step size: 0.0002897027 New energy: -10088.7417548783 LBFGS step = 0.000289703 Function value and RMS = -10088.7417548783 0.0001094074 after 38 LBFGS steps Proposed step size: 0.0005520279 New energy: -10088.7417549780 LBFGS step = 0.000552028 Function value and RMS = -10088.7417549780 0.0001991401 after 39 LBFGS steps Proposed step size: 0.0006995333 New energy: -10088.7417549770 LBFGS step = 0.000699533 Function value and RMS = -10088.7417549770 0.0001179639 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006954650 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001180 Beginning of optimization cycle 126. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87899 -7.79701 -7.96097 -10088.741758925840 -10088.741758907214 -10088.741754977033 Predicted gradient component = -0.0000093132 Function value and RMS = -7.7970108868 0.0011290306 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0731695448 ,factor on device: 0.0731695448 ,G norm: 0.0731695448 Proposed step size: 0.0073169545 D,D2,D3,E+,E-,E = -7.85291 -7.79671 -7.90912 -10088.741758921184 -10088.741758885793 -10088.741754977033 Predicted gradient component = -0.0000176951 New energy: -7.7967081874 LBFGS step = 0.000535378 Function value and RMS = -7.7967081874 0.0221429613 after 1 LBFGS steps Eigenvalue % change = 0.003882400 Proposed step size: 0.000496559 D,D2,D3,E+,E-,E = -7.82497 -7.79701 -7.85293 -10088.741758898832 -10088.741758880205 -10088.741754977033 Predicted gradient component = -0.0000093132 New energy: -7.7970124129 LBFGS step = 0.000496559 Function value and RMS = -7.7970124129 0.0004299410 after 2 LBFGS steps Eigenvalue % change = 0.003901821 Proposed step size: 0.000008630 D,D2,D3,E+,E-,E = -7.83056 -7.79701 -7.86411 -10088.741758922115 -10088.741758862510 -10088.741754977033 Predicted gradient component = -0.0000298023 New energy: -7.7970125755 LBFGS step = 0.000008630 Function value and RMS = -7.7970125755 0.0003757726 after 3 LBFGS steps Eigenvalue % change = 0.000002085 Proposed step size: 0.000012932 D,D2,D3,E+,E-,E = -7.82218 -7.79701 -7.84734 -10088.741758887656 -10088.741758888587 -10088.741754977033 Predicted gradient component = 0.0000004657 New energy: -7.7970127550 LBFGS step = 0.000012932 Function value and RMS = -7.7970127550 0.0003646820 after 4 LBFGS steps Eigenvalue % change = 0.000002302 Proposed step size: 0.000037026 D,D2,D3,E+,E-,E = -7.86223 -7.79701 -7.92744 -10088.741758920252 -10088.741758896038 -10088.741754977033 Predicted gradient component = -0.0000121072 New energy: -7.7970130494 LBFGS step = 0.000037026 Function value and RMS = -7.7970130494 0.0003633201 after 5 LBFGS steps Eigenvalue % change = 0.000003777 Proposed step size: 0.000045352 D,D2,D3,E+,E-,E = -7.82497 -7.79701 -7.85293 -10088.741758897901 -10088.741758881137 -10088.741754977033 Predicted gradient component = -0.0000083819 New energy: -7.7970129713 LBFGS step = 0.000045352 Function value and RMS = -7.7970129713 0.0009613816 after 6 LBFGS steps Eigenvalue % change = 0.000001002 Proposed step size: 0.000013181 D,D2,D3,E+,E-,E = -7.85291 -7.79701 -7.90881 -10088.741758901626 -10088.741758905351 -10088.741754977033 Predicted gradient component = 0.0000018626 New energy: -7.7970132893 LBFGS step = 0.000013181 Function value and RMS = -7.7970132893 0.0002578329 after 7 LBFGS steps Eigenvalue % change = 0.000004079 Diagonal inverse Hessian elements = 0.0001685988 Reason for termination: Convergence achieved Smallest eigenvalue converged in 7 steps value is -7.797013 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797013 0.000000 0.500000 0.000082 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417549761 0.0001179639 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0003843108 New energy: -10088.7417550869 LBFGS step = 0.000384311 Function value and RMS = -10088.7417550869 0.0000923519 after 1 LBFGS steps Proposed step size: 0.0006858961 New energy: -10088.7417550711 LBFGS step = 0.000685896 Function value and RMS = -10088.7417550711 0.0001537851 after 2 LBFGS steps Proposed step size: 0.0003130653 New energy: -10088.7417551903 LBFGS step = 0.000313065 Function value and RMS = -10088.7417551903 0.0001487930 after 3 LBFGS steps Proposed step size: 0.0001790497 New energy: -10088.7417551940 LBFGS step = 0.000179050 Function value and RMS = -10088.7417551940 0.0001174097 after 4 LBFGS steps Proposed step size: 0.0004229184 New energy: -10088.7417553049 LBFGS step = 0.000422918 Function value and RMS = -10088.7417553049 0.0001949255 after 5 LBFGS steps Proposed step size: 0.0002109065 New energy: -10088.7417553077 LBFGS step = 0.000210906 Function value and RMS = -10088.7417553077 0.0001202656 after 6 LBFGS steps Proposed step size: 0.0001278997 New energy: -10088.7417553440 LBFGS step = 0.000127900 Function value and RMS = -10088.7417553440 0.0001097599 after 7 LBFGS steps Proposed step size: 0.0006645689 New energy: -10088.7417553645 LBFGS step = 0.000664569 Function value and RMS = -10088.7417553645 0.0001331315 after 8 LBFGS steps Proposed step size: 0.0005911213 New energy: -10088.7417553850 LBFGS step = 0.000591121 Function value and RMS = -10088.7417553850 0.0002891387 after 9 LBFGS steps Proposed step size: 0.0000173161 New energy: -10088.7417554604 LBFGS step = 0.000017316 Function value and RMS = -10088.7417554604 0.0001285087 after 10 LBFGS steps Proposed step size: 0.0001331066 New energy: -10088.7417554371 LBFGS step = 0.000133107 Function value and RMS = -10088.7417554371 0.0000825035 after 11 LBFGS steps Proposed step size: 0.0003586363 New energy: -10088.7417555638 LBFGS step = 0.000358636 Function value and RMS = -10088.7417555638 0.0001224528 after 12 LBFGS steps Proposed step size: 0.0004878036 New energy: -10088.7417556411 LBFGS step = 0.000487804 Function value and RMS = -10088.7417556411 0.0001285881 after 13 LBFGS steps Proposed step size: 0.0012699918 New energy: -10088.7417555666 LBFGS step = 0.001269992 Function value and RMS = -10088.7417555666 0.0004754208 after 14 LBFGS steps Proposed step size: 0.0000323761 New energy: -10088.7417557202 LBFGS step = 0.000032376 Function value and RMS = -10088.7417557202 0.0001299817 after 15 LBFGS steps Proposed step size: 0.0000767727 New energy: -10088.7417558068 LBFGS step = 0.000076773 Function value and RMS = -10088.7417558068 0.0000800004 after 16 LBFGS steps Proposed step size: 0.0003612524 New energy: -10088.7417557519 LBFGS step = 0.000361252 Function value and RMS = -10088.7417557519 0.0001070038 after 17 LBFGS steps Proposed step size: 0.0004864114 New energy: -10088.7417558292 LBFGS step = 0.000486411 Function value and RMS = -10088.7417558292 0.0001333845 after 18 LBFGS steps Proposed step size: 0.0012907381 New energy: -10088.7417558925 LBFGS step = 0.001290738 Function value and RMS = -10088.7417558925 0.0002657475 after 19 LBFGS steps Proposed step size: 0.0001279393 New energy: -10088.7417559763 LBFGS step = 0.000127939 Function value and RMS = -10088.7417559763 0.0000901643 after 20 LBFGS steps Proposed step size: 0.0000537104 New energy: -10088.7417559745 LBFGS step = 0.000053710 Function value and RMS = -10088.7417559745 0.0000936800 after 21 LBFGS steps Proposed step size: 0.0002005524 New energy: -10088.7417560322 LBFGS step = 0.000200552 Function value and RMS = -10088.7417560322 0.0001205532 after 22 LBFGS steps Proposed step size: 0.0006626915 New energy: -10088.7417560816 LBFGS step = 0.000662692 Function value and RMS = -10088.7417560816 0.0003357341 after 23 LBFGS steps Proposed step size: 0.0002432022 New energy: -10088.7417562054 LBFGS step = 0.000243202 Function value and RMS = -10088.7417562054 0.0001116415 after 24 LBFGS steps Proposed step size: 0.0002800219 New energy: -10088.7417560918 LBFGS step = 0.000280022 Function value and RMS = -10088.7417560918 0.0000842699 after 25 LBFGS steps Proposed step size: 0.0004728028 New energy: -10088.7417562213 LBFGS step = 0.000472803 Function value and RMS = -10088.7417562213 0.0001061799 after 26 LBFGS steps Proposed step size: 0.0005778945 New energy: -10088.7417562725 LBFGS step = 0.000577894 Function value and RMS = -10088.7417562725 0.0001404069 after 27 LBFGS steps Proposed step size: 0.0010410393 New energy: -10088.7417562772 LBFGS step = 0.001041039 Function value and RMS = -10088.7417562772 0.0002597086 after 28 LBFGS steps Proposed step size: 0.0002059910 New energy: -10088.7417563619 LBFGS step = 0.000205991 Function value and RMS = -10088.7417563619 0.0000945908 after 29 LBFGS steps Proposed step size: 0.0001254660 New energy: -10088.7417563759 LBFGS step = 0.000125466 Function value and RMS = -10088.7417563759 0.0000946288 after 30 LBFGS steps Proposed step size: 0.0000839625 New energy: -10088.7417563824 LBFGS step = 0.000083963 Function value and RMS = -10088.7417563824 0.0001205789 after 31 LBFGS steps Proposed step size: 0.0005497863 New energy: -10088.7417564671 LBFGS step = 0.000549786 Function value and RMS = -10088.7417564671 0.0002042562 after 32 LBFGS steps Proposed step size: 0.0008169081 New energy: -10088.7417565677 LBFGS step = 0.000816908 Function value and RMS = -10088.7417565677 0.0001406542 after 33 LBFGS steps Proposed step size: 0.0003309099 New energy: -10088.7417565761 LBFGS step = 0.000330910 Function value and RMS = -10088.7417565761 0.0000891571 after 34 LBFGS steps Proposed step size: 0.0005982702 New energy: -10088.7417566199 LBFGS step = 0.000598270 Function value and RMS = -10088.7417566199 0.0001170962 after 35 LBFGS steps Proposed step size: 0.0003856931 New energy: -10088.7417566413 LBFGS step = 0.000385693 Function value and RMS = -10088.7417566413 0.0001599182 after 36 LBFGS steps Proposed step size: 0.0003209338 New energy: -10088.7417566692 LBFGS step = 0.000320934 Function value and RMS = -10088.7417566692 0.0001270650 after 37 LBFGS steps Proposed step size: 0.0004861179 New energy: -10088.7417567559 LBFGS step = 0.000486118 Function value and RMS = -10088.7417567559 0.0001805216 after 38 LBFGS steps Proposed step size: 0.0003264657 New energy: -10088.7417568229 LBFGS step = 0.000326466 Function value and RMS = -10088.7417568229 0.0001464306 after 39 LBFGS steps Proposed step size: 0.0000455702 New energy: -10088.7417568676 LBFGS step = 0.000045570 Function value and RMS = -10088.7417568676 0.0000987565 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005738690 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000988 Beginning of optimization cycle 127. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70483 -7.79748 -7.61218 -10088.741760727949 -10088.741760712117 -10088.741756867617 Predicted gradient component = -0.0000079162 Function value and RMS = -7.7974827938 0.0020400853 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.1322126377 ,factor on device: 0.1322126377 ,G norm: 0.1322126377 Proposed step size: 0.0132212638 D,D2,D3,E+,E-,E = -7.68155 -7.79090 -7.57220 -10088.741760704666 -10088.741760712117 -10088.741756867617 Predicted gradient component = 0.0000037253 New energy: -7.7908976810 Function increased from -7.7974827938 to -7.7908976810 - reducing step size to 0.0001748018 D,D2,D3,E+,E-,E = -7.72066 -7.79744 -7.64389 -10088.741760733537 -10088.741760722362 -10088.741756867617 Predicted gradient component = -0.0000055879 New energy: -7.7974377533 LBFGS step = 0.000174802 Function value and RMS = -7.7974377533 0.0102701182 after 1 LBFGS steps Eigenvalue % change = 0.000577632 Proposed step size: 0.000144174 D,D2,D3,E+,E-,E = -7.68900 -7.79748 -7.58051 -10088.741760716774 -10088.741760707460 -10088.741756867617 Predicted gradient component = -0.0000046566 New energy: -7.7974848549 LBFGS step = 0.000144174 Function value and RMS = -7.7974848549 0.0002815553 after 2 LBFGS steps Eigenvalue % change = 0.000604061 Diagonal inverse Hessian elements = 0.0002146460 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797485 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797485 0.000000 0.500000 0.000030 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417569039 0.0000987565 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0002058300 New energy: -10088.7417568928 LBFGS step = 0.000205830 Function value and RMS = -10088.7417568928 0.0000871522 after 1 LBFGS steps Proposed step size: 0.0004406981 New energy: -10088.7417569160 LBFGS step = 0.000440698 Function value and RMS = -10088.7417569160 0.0001527507 after 2 LBFGS steps Proposed step size: 0.0005220766 New energy: -10088.7417570017 LBFGS step = 0.000522077 Function value and RMS = -10088.7417570017 0.0001119941 after 3 LBFGS steps Proposed step size: 0.0006244077 New energy: -10088.7417569784 LBFGS step = 0.000624408 Function value and RMS = -10088.7417569784 0.0001053690 after 4 LBFGS steps Proposed step size: 0.0006030886 New energy: -10088.7417570064 LBFGS step = 0.000603089 Function value and RMS = -10088.7417570064 0.0001854411 after 5 LBFGS steps Proposed step size: 0.0001251120 New energy: -10088.7417570706 LBFGS step = 0.000125112 Function value and RMS = -10088.7417570706 0.0000982229 after 6 LBFGS steps Proposed step size: 0.0001601131 New energy: -10088.7417570371 LBFGS step = 0.000160113 Function value and RMS = -10088.7417570371 0.0000929931 after 7 LBFGS steps Proposed step size: 0.0000839102 New energy: -10088.7417571153 LBFGS step = 0.000083910 Function value and RMS = -10088.7417571153 0.0001102407 after 8 LBFGS steps Proposed step size: 0.0005449382 New energy: -10088.7417571591 LBFGS step = 0.000544938 Function value and RMS = -10088.7417571591 0.0002289037 after 9 LBFGS steps Proposed step size: 0.0005065917 New energy: -10088.7417572523 LBFGS step = 0.000506592 Function value and RMS = -10088.7417572523 0.0001042183 after 10 LBFGS steps Proposed step size: 0.0003900122 New energy: -10088.7417573174 LBFGS step = 0.000390012 Function value and RMS = -10088.7417573174 0.0000843843 after 11 LBFGS steps Proposed step size: 0.0005680252 New energy: -10088.7417572699 LBFGS step = 0.000568025 Function value and RMS = -10088.7417572699 0.0001113835 after 12 LBFGS steps Proposed step size: 0.0004631360 New energy: -10088.7417573500 LBFGS step = 0.000463136 Function value and RMS = -10088.7417573500 0.0002122743 after 13 LBFGS steps Proposed step size: 0.0000661752 New energy: -10088.7417573864 LBFGS step = 0.000066175 Function value and RMS = -10088.7417573864 0.0001095086 after 14 LBFGS steps Proposed step size: 0.0000418879 New energy: -10088.7417574180 LBFGS step = 0.000041888 Function value and RMS = -10088.7417574180 0.0000813552 after 15 LBFGS steps Proposed step size: 0.0000571646 New energy: -10088.7417574022 LBFGS step = 0.000057165 Function value and RMS = -10088.7417574022 0.0000948269 after 16 LBFGS steps Proposed step size: 0.0003689970 New energy: -10088.7417575065 LBFGS step = 0.000368997 Function value and RMS = -10088.7417575065 0.0001352442 after 17 LBFGS steps Proposed step size: 0.0006645733 New energy: -10088.7417575167 LBFGS step = 0.000664573 Function value and RMS = -10088.7417575167 0.0002090341 after 18 LBFGS steps Proposed step size: 0.0000396837 New energy: -10088.7417576602 LBFGS step = 0.000039684 Function value and RMS = -10088.7417576602 0.0000776607 after 19 LBFGS steps Proposed step size: 0.0001216266 New energy: -10088.7417575996 LBFGS step = 0.000121627 Function value and RMS = -10088.7417575996 0.0000798905 after 20 LBFGS steps Proposed step size: 0.0002328579 New energy: -10088.7417576108 LBFGS step = 0.000232858 Function value and RMS = -10088.7417576108 0.0001019247 after 21 LBFGS steps Proposed step size: 0.0004058645 New energy: -10088.7417576769 LBFGS step = 0.000405864 Function value and RMS = -10088.7417576769 0.0002208484 after 22 LBFGS steps Proposed step size: 0.0002437768 New energy: -10088.7417576434 LBFGS step = 0.000243777 Function value and RMS = -10088.7417576434 0.0000922102 after 23 LBFGS steps Proposed step size: 0.0000859788 New energy: -10088.7417576937 LBFGS step = 0.000085979 Function value and RMS = -10088.7417576937 0.0000714448 after 24 LBFGS steps Proposed step size: 0.0001604042 New energy: -10088.7417578073 LBFGS step = 0.000160404 Function value and RMS = -10088.7417578073 0.0000916523 after 25 LBFGS steps Proposed step size: 0.0003454411 New energy: -10088.7417578325 LBFGS step = 0.000345441 Function value and RMS = -10088.7417578325 0.0001506976 after 26 LBFGS steps Proposed step size: 0.0003318306 New energy: -10088.7417577868 LBFGS step = 0.000331831 Function value and RMS = -10088.7417577868 0.0000916380 after 27 LBFGS steps Proposed step size: 0.0002212397 New energy: -10088.7417578567 LBFGS step = 0.000221240 Function value and RMS = -10088.7417578567 0.0000698671 after 28 LBFGS steps Proposed step size: 0.0003306004 New energy: -10088.7417577598 LBFGS step = 0.000330600 Function value and RMS = -10088.7417577598 0.0001134885 after 29 LBFGS steps Proposed step size: 0.0002332483 New energy: -10088.7417579340 LBFGS step = 0.000233248 Function value and RMS = -10088.7417579340 0.0001166528 after 30 LBFGS steps Proposed step size: 0.0001462821 New energy: -10088.7417578707 LBFGS step = 0.000146282 Function value and RMS = -10088.7417578707 0.0000899469 after 31 LBFGS steps Proposed step size: 0.0003869927 New energy: -10088.7417579489 LBFGS step = 0.000386993 Function value and RMS = -10088.7417579489 0.0001355351 after 32 LBFGS steps Proposed step size: 0.0002032892 New energy: -10088.7417579694 LBFGS step = 0.000203289 Function value and RMS = -10088.7417579694 0.0001278163 after 33 LBFGS steps Proposed step size: 0.0000259553 New energy: -10088.7417579610 LBFGS step = 0.000025955 Function value and RMS = -10088.7417579610 0.0000915591 after 34 LBFGS steps Proposed step size: 0.0002589682 New energy: -10088.7417579396 LBFGS step = 0.000258968 Function value and RMS = -10088.7417579396 0.0000753444 after 35 LBFGS steps Proposed step size: 0.0002390120 New energy: -10088.7417580988 LBFGS step = 0.000239012 Function value and RMS = -10088.7417580988 0.0001028682 after 36 LBFGS steps Proposed step size: 0.0003410955 New energy: -10088.7417581026 LBFGS step = 0.000341095 Function value and RMS = -10088.7417581026 0.0000880390 after 37 LBFGS steps Proposed step size: 0.0006701640 New energy: -10088.7417580904 LBFGS step = 0.000670164 Function value and RMS = -10088.7417580904 0.0002752453 after 38 LBFGS steps Proposed step size: 0.0000853065 New energy: -10088.7417581128 LBFGS step = 0.000085306 Function value and RMS = -10088.7417581128 0.0000757560 after 39 LBFGS steps Proposed step size: 0.0000422908 New energy: -10088.7417581752 LBFGS step = 0.000042291 Function value and RMS = -10088.7417581752 0.0000590803 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007029208 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000591 Beginning of optimization cycle 128. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72998 -7.79795 -7.66200 -10088.741762042046 -10088.741762038320 -10088.741758175194 Predicted gradient component = -0.0000018626 Function value and RMS = -7.7979518382 0.0009456392 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0612844225 ,factor on device: 0.0612844225 ,G norm: 0.0612844225 Proposed step size: 0.0061284423 D,D2,D3,E+,E-,E = -7.76816 -7.79782 -7.73850 -10088.741762062535 -10088.741762056015 -10088.741758175194 Predicted gradient component = -0.0000032596 New energy: -7.7978202466 LBFGS step = 0.000375578 Function value and RMS = -7.7978202466 0.0150306230 after 1 LBFGS steps Eigenvalue % change = 0.001687542 Proposed step size: 0.000338044 D,D2,D3,E+,E-,E = -7.72532 -7.79795 -7.65269 -10088.741762042977 -10088.741762032732 -10088.741758175194 Predicted gradient component = -0.0000051223 New energy: -7.7979531644 LBFGS step = 0.000338044 Function value and RMS = -7.7979531644 0.0003888562 after 2 LBFGS steps Eigenvalue % change = 0.001704522 Proposed step size: 0.000008171 D,D2,D3,E+,E-,E = -7.75978 -7.79795 -7.72161 -10088.741762069054 -10088.741762041114 -10088.741758175194 Predicted gradient component = -0.0000139698 New energy: -7.7979533066 LBFGS step = 0.000008171 Function value and RMS = -7.7979533066 0.0003074474 after 3 LBFGS steps Eigenvalue % change = 0.000001823 Proposed step size: 0.000039918 D,D2,D3,E+,E-,E = -7.74581 -7.79795 -7.69367 -10088.741762047634 -10088.741762048565 -10088.741758175194 Predicted gradient component = 0.0000004657 New energy: -7.7979536008 LBFGS step = 0.000039918 Function value and RMS = -7.7979536008 0.0004708463 after 4 LBFGS steps Eigenvalue % change = 0.000003773 Proposed step size: 0.000018236 D,D2,D3,E+,E-,E = -7.77468 -7.79795 -7.75141 -10088.741762064397 -10088.741762060672 -10088.741758175194 Predicted gradient component = -0.0000018626 New energy: -7.7979537040 LBFGS step = 0.000018236 Function value and RMS = -7.7979537040 0.0005088980 after 5 LBFGS steps Eigenvalue % change = 0.000001323 Proposed step size: 0.000004853 D,D2,D3,E+,E-,E = -7.76630 -7.79795 -7.73464 -10088.741762047634 -10088.741762069054 -10088.741758175194 Predicted gradient component = 0.0000107102 New energy: -7.7979538011 LBFGS step = 0.000004853 Function value and RMS = -7.7979538011 0.0002594390 after 6 LBFGS steps Eigenvalue % change = 0.000001245 Diagonal inverse Hessian elements = 0.0001786322 Reason for termination: Convergence achieved Smallest eigenvalue converged in 6 steps value is -7.797954 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797954 0.000000 0.500000 0.000047 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417581640 0.0000590803 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001090919 New energy: -10088.7417581659 LBFGS step = 0.000109092 Function value and RMS = -10088.7417581659 0.0000718930 after 1 LBFGS steps Proposed step size: 0.0002975081 New energy: -10088.7417582301 LBFGS step = 0.000297508 Function value and RMS = -10088.7417582301 0.0001489465 after 2 LBFGS steps Proposed step size: 0.0003259985 New energy: -10088.7417582404 LBFGS step = 0.000325998 Function value and RMS = -10088.7417582404 0.0000784839 after 3 LBFGS steps Proposed step size: 0.0002460162 New energy: -10088.7417583046 LBFGS step = 0.000246016 Function value and RMS = -10088.7417583046 0.0000618799 after 4 LBFGS steps Proposed step size: 0.0003366586 New energy: -10088.7417582897 LBFGS step = 0.000336659 Function value and RMS = -10088.7417582897 0.0001086443 after 5 LBFGS steps Proposed step size: 0.0002372632 New energy: -10088.7417583354 LBFGS step = 0.000237263 Function value and RMS = -10088.7417583354 0.0001106341 after 6 LBFGS steps Proposed step size: 0.0000473023 New energy: -10088.7417582944 LBFGS step = 0.000047302 Function value and RMS = -10088.7417582944 0.0000817044 after 7 LBFGS steps Proposed step size: 0.0001366399 New energy: -10088.7417582963 LBFGS step = 0.000136640 Function value and RMS = -10088.7417582963 0.0001146374 after 8 LBFGS steps Proposed step size: 0.0001478804 New energy: -10088.7417583475 LBFGS step = 0.000147880 Function value and RMS = -10088.7417583475 0.0001214427 after 9 LBFGS steps Proposed step size: 0.0000744828 New energy: -10088.7417583549 LBFGS step = 0.000074483 Function value and RMS = -10088.7417583549 0.0000892169 after 10 LBFGS steps Proposed step size: 0.0004370218 New energy: -10088.7417584332 LBFGS step = 0.000437022 Function value and RMS = -10088.7417584332 0.0000819378 after 11 LBFGS steps Proposed step size: 0.0001441560 New energy: -10088.7417584592 LBFGS step = 0.000144156 Function value and RMS = -10088.7417584592 0.0001238153 after 12 LBFGS steps Proposed step size: 0.0000946182 New energy: -10088.7417585123 LBFGS step = 0.000094618 Function value and RMS = -10088.7417585123 0.0001018798 after 13 LBFGS steps Proposed step size: 0.0003310675 New energy: -10088.7417585813 LBFGS step = 0.000331067 Function value and RMS = -10088.7417585813 0.0001692907 after 14 LBFGS steps Proposed step size: 0.0001196280 New energy: -10088.7417585626 LBFGS step = 0.000119628 Function value and RMS = -10088.7417585626 0.0001191116 after 15 LBFGS steps Proposed step size: 0.0000303075 New energy: -10088.7417585971 LBFGS step = 0.000030308 Function value and RMS = -10088.7417585971 0.0000754613 after 16 LBFGS steps Proposed step size: 0.0000985179 New energy: -10088.7417585477 LBFGS step = 0.000098518 Function value and RMS = -10088.7417585477 0.0000612204 after 17 LBFGS steps Proposed step size: 0.0002169067 New energy: -10088.7417586902 LBFGS step = 0.000216907 Function value and RMS = -10088.7417586902 0.0000891684 after 18 LBFGS steps Proposed step size: 0.0004260047 New energy: -10088.7417586353 LBFGS step = 0.000426005 Function value and RMS = -10088.7417586353 0.0002010832 after 19 LBFGS steps Proposed step size: 0.0001615980 New energy: -10088.7417586958 LBFGS step = 0.000161598 Function value and RMS = -10088.7417586958 0.0000770389 after 20 LBFGS steps Proposed step size: 0.0000914943 New energy: -10088.7417587386 LBFGS step = 0.000091494 Function value and RMS = -10088.7417587386 0.0000671642 after 21 LBFGS steps Proposed step size: 0.0001531726 New energy: -10088.7417587591 LBFGS step = 0.000153173 Function value and RMS = -10088.7417587591 0.0000873710 after 22 LBFGS steps Proposed step size: 0.0003163927 New energy: -10088.7417587228 LBFGS step = 0.000316393 Function value and RMS = -10088.7417587228 0.0002021573 after 23 LBFGS steps Proposed step size: 0.0000563885 New energy: -10088.7417587899 LBFGS step = 0.000056388 Function value and RMS = -10088.7417587899 0.0000825399 after 24 LBFGS steps Proposed step size: 0.0000708446 New energy: -10088.7417587731 LBFGS step = 0.000070845 Function value and RMS = -10088.7417587731 0.0000599590 after 25 LBFGS steps Proposed step size: 0.0001332536 New energy: -10088.7417588187 LBFGS step = 0.000133254 Function value and RMS = -10088.7417588187 0.0000726347 after 26 LBFGS steps Proposed step size: 0.0002117611 New energy: -10088.7417588504 LBFGS step = 0.000211761 Function value and RMS = -10088.7417588504 0.0000945803 after 27 LBFGS steps Proposed step size: 0.0004818358 New energy: -10088.7417587973 LBFGS step = 0.000481836 Function value and RMS = -10088.7417587973 0.0002110927 after 28 LBFGS steps Proposed step size: 0.0000861720 New energy: -10088.7417589314 LBFGS step = 0.000086172 Function value and RMS = -10088.7417589314 0.0000619044 after 29 LBFGS steps Proposed step size: 0.0000234537 New energy: -10088.7417588979 LBFGS step = 0.000023454 Function value and RMS = -10088.7417588979 0.0000592653 after 30 LBFGS steps Proposed step size: 0.0000661968 New energy: -10088.7417589417 LBFGS step = 0.000066197 Function value and RMS = -10088.7417589417 0.0000766897 after 31 LBFGS steps Proposed step size: 0.0001960245 New energy: -10088.7417589258 LBFGS step = 0.000196025 Function value and RMS = -10088.7417589258 0.0001719757 after 32 LBFGS steps Proposed step size: 0.0001731862 New energy: -10088.7417590525 LBFGS step = 0.000173186 Function value and RMS = -10088.7417590525 0.0000782928 after 33 LBFGS steps Proposed step size: 0.0001456331 New energy: -10088.7417589203 LBFGS step = 0.000145633 Function value and RMS = -10088.7417589203 0.0000608906 after 34 LBFGS steps Proposed step size: 0.0001785052 New energy: -10088.7417590199 LBFGS step = 0.000178505 Function value and RMS = -10088.7417590199 0.0000764971 after 35 LBFGS steps Proposed step size: 0.0002340946 New energy: -10088.7417589845 LBFGS step = 0.000234095 Function value and RMS = -10088.7417589845 0.0001271437 after 36 LBFGS steps Proposed step size: 0.0001797351 New energy: -10088.7417590413 LBFGS step = 0.000179735 Function value and RMS = -10088.7417590413 0.0000841890 after 37 LBFGS steps Proposed step size: 0.0000671316 New energy: -10088.7417589817 LBFGS step = 0.000067132 Function value and RMS = -10088.7417589817 0.0000668633 after 38 LBFGS steps Proposed step size: 0.0000978612 New energy: -10088.7417590562 LBFGS step = 0.000097861 Function value and RMS = -10088.7417590562 0.0001162689 after 39 LBFGS steps Proposed step size: 0.0000638778 New energy: -10088.7417590776 LBFGS step = 0.000063878 Function value and RMS = -10088.7417590776 0.0000861260 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004420604 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000861 Beginning of optimization cycle 129. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77375 -7.79804 -7.74946 -10088.741762922145 -10088.741763006896 -10088.741759077646 Predicted gradient component = 0.0000423752 Function value and RMS = -7.7980393572 0.0004953520 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0321024778 ,factor on device: 0.0321024778 ,G norm: 0.0321024778 Proposed step size: 0.0032102478 D,D2,D3,E+,E-,E = -7.89575 -7.79802 -7.99348 -10088.741763002239 -10088.741763048805 -10088.741759077646 Predicted gradient component = 0.0000232831 New energy: -7.7980206975 LBFGS step = 0.000103057 Function value and RMS = -7.7980206975 0.0067600617 after 1 LBFGS steps Eigenvalue % change = 0.000239289 Proposed step size: 0.000094045 D,D2,D3,E+,E-,E = -7.79796 -7.79804 -7.79789 -10088.741762951948 -10088.741763001308 -10088.741759077646 Predicted gradient component = 0.0000246800 New energy: -7.7980395460 LBFGS step = 0.000094045 Function value and RMS = -7.7980395460 0.0001697668 after 2 LBFGS steps Eigenvalue % change = 0.000241708 Diagonal inverse Hessian elements = 0.0001991312 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798040 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798040 0.000000 0.500000 0.000192 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417590898 0.0000861260 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001289749 New energy: -10088.7417591885 LBFGS step = 0.000128975 Function value and RMS = -10088.7417591885 0.0000824631 after 1 LBFGS steps Proposed step size: 0.0002695148 New energy: -10088.7417591363 LBFGS step = 0.000269515 Function value and RMS = -10088.7417591363 0.0000994464 after 2 LBFGS steps Proposed step size: 0.0003226915 New energy: -10088.7417591261 LBFGS step = 0.000322692 Function value and RMS = -10088.7417591261 0.0001539656 after 3 LBFGS steps Proposed step size: 0.0000233748 New energy: -10088.7417591754 LBFGS step = 0.000023375 Function value and RMS = -10088.7417591754 0.0000786376 after 4 LBFGS steps Proposed step size: 0.0000596464 New energy: -10088.7417591810 LBFGS step = 0.000059646 Function value and RMS = -10088.7417591810 0.0000725016 after 5 LBFGS steps Proposed step size: 0.0000984890 New energy: -10088.7417592686 LBFGS step = 0.000098489 Function value and RMS = -10088.7417592686 0.0000830163 after 6 LBFGS steps Proposed step size: 0.0002178025 New energy: -10088.7417592695 LBFGS step = 0.000217803 Function value and RMS = -10088.7417592695 0.0000932611 after 7 LBFGS steps Proposed step size: 0.0005342047 New energy: -10088.7417592555 LBFGS step = 0.000534205 Function value and RMS = -10088.7417592555 0.0003133735 after 8 LBFGS steps Proposed step size: 0.0001452320 New energy: -10088.7417593608 LBFGS step = 0.000145232 Function value and RMS = -10088.7417593608 0.0000633854 after 9 LBFGS steps Proposed step size: 0.0000071188 New energy: -10088.7417593235 LBFGS step = 0.000007119 Function value and RMS = -10088.7417593235 0.0000544039 after 10 LBFGS steps Proposed step size: 0.0001215704 New energy: -10088.7417593608 LBFGS step = 0.000121570 Function value and RMS = -10088.7417593608 0.0000747762 after 11 LBFGS steps Proposed step size: 0.0001929818 New energy: -10088.7417593682 LBFGS step = 0.000192982 Function value and RMS = -10088.7417593682 0.0001661412 after 12 LBFGS steps Proposed step size: 0.0001293700 New energy: -10088.7417593971 LBFGS step = 0.000129370 Function value and RMS = -10088.7417593971 0.0000798658 after 13 LBFGS steps Proposed step size: 0.0001423709 New energy: -10088.7417594036 LBFGS step = 0.000142371 Function value and RMS = -10088.7417594036 0.0000622506 after 14 LBFGS steps Proposed step size: 0.0001315274 New energy: -10088.7417594586 LBFGS step = 0.000131527 Function value and RMS = -10088.7417594586 0.0000754969 after 15 LBFGS steps Proposed step size: 0.0002318591 New energy: -10088.7417594483 LBFGS step = 0.000231859 Function value and RMS = -10088.7417594483 0.0001161553 after 16 LBFGS steps Proposed step size: 0.0002907262 New energy: -10088.7417595545 LBFGS step = 0.000290726 Function value and RMS = -10088.7417595545 0.0001276163 after 17 LBFGS steps Proposed step size: 0.0000300765 New energy: -10088.7417594800 LBFGS step = 0.000030077 Function value and RMS = -10088.7417594800 0.0000621485 after 18 LBFGS steps Proposed step size: 0.0000109680 New energy: -10088.7417594623 LBFGS step = 0.000010968 Function value and RMS = -10088.7417594623 0.0000708809 after 19 LBFGS steps Proposed step size: 0.0000741928 New energy: -10088.7417595712 LBFGS step = 0.000074193 Function value and RMS = -10088.7417595712 0.0000849480 after 20 LBFGS steps Proposed step size: 0.0003243405 New energy: -10088.7417595545 LBFGS step = 0.000324340 Function value and RMS = -10088.7417595545 0.0002293690 after 21 LBFGS steps Proposed step size: 0.0001042350 New energy: -10088.7417595675 LBFGS step = 0.000104235 Function value and RMS = -10088.7417595675 0.0000734501 after 22 LBFGS steps Proposed step size: 0.0000761530 New energy: -10088.7417595983 LBFGS step = 0.000076153 Function value and RMS = -10088.7417595983 0.0000574407 after 23 LBFGS steps Proposed step size: 0.0001623918 New energy: -10088.7417595787 LBFGS step = 0.000162392 Function value and RMS = -10088.7417595787 0.0000757031 after 24 LBFGS steps Proposed step size: 0.0001887534 New energy: -10088.7417596197 LBFGS step = 0.000188753 Function value and RMS = -10088.7417596197 0.0000923213 after 25 LBFGS steps Proposed step size: 0.0004016453 New energy: -10088.7417596290 LBFGS step = 0.000401645 Function value and RMS = -10088.7417596290 0.0002286724 after 26 LBFGS steps Proposed step size: 0.0000580140 New energy: -10088.7417596085 LBFGS step = 0.000058014 Function value and RMS = -10088.7417596085 0.0000664556 after 27 LBFGS steps Proposed step size: 0.0000316007 New energy: -10088.7417596988 LBFGS step = 0.000031601 Function value and RMS = -10088.7417596988 0.0000569417 after 28 LBFGS steps Proposed step size: 0.0000447478 New energy: -10088.7417596309 LBFGS step = 0.000044748 Function value and RMS = -10088.7417596309 0.0000771922 after 29 LBFGS steps Proposed step size: 0.0001628701 New energy: -10088.7417597193 LBFGS step = 0.000162870 Function value and RMS = -10088.7417597193 0.0000968700 after 30 LBFGS steps Proposed step size: 0.0004025454 New energy: -10088.7417597296 LBFGS step = 0.000402545 Function value and RMS = -10088.7417597296 0.0001592760 after 31 LBFGS steps Proposed step size: 0.0000498421 New energy: -10088.7417598553 LBFGS step = 0.000049842 Function value and RMS = -10088.7417598553 0.0000603479 after 32 LBFGS steps Proposed step size: 0.0000735009 New energy: -10088.7417597966 LBFGS step = 0.000073501 Function value and RMS = -10088.7417597966 0.0000629254 after 33 LBFGS steps Proposed step size: 0.0001190437 New energy: -10088.7417597901 LBFGS step = 0.000119044 Function value and RMS = -10088.7417597901 0.0000790629 after 34 LBFGS steps Proposed step size: 0.0002126962 New energy: -10088.7417598283 LBFGS step = 0.000212696 Function value and RMS = -10088.7417598283 0.0001573806 after 35 LBFGS steps Proposed step size: 0.0001339331 New energy: -10088.7417598302 LBFGS step = 0.000133933 Function value and RMS = -10088.7417598302 0.0000708994 after 36 LBFGS steps Proposed step size: 0.0000421478 New energy: -10088.7417598562 LBFGS step = 0.000042148 Function value and RMS = -10088.7417598562 0.0000558883 after 37 LBFGS steps Proposed step size: 0.0000636860 New energy: -10088.7417598860 LBFGS step = 0.000063686 Function value and RMS = -10088.7417598860 0.0000738580 after 38 LBFGS steps Proposed step size: 0.0001451160 New energy: -10088.7417599494 LBFGS step = 0.000145116 Function value and RMS = -10088.7417599494 0.0001094729 after 39 LBFGS steps Proposed step size: 0.0001974257 New energy: -10088.7417599326 LBFGS step = 0.000197426 Function value and RMS = -10088.7417599326 0.0000825795 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008290188 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000826 Beginning of optimization cycle 130. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71321 -7.79818 -7.62825 -10088.741763776168 -10088.741763802245 -10088.741759932600 Predicted gradient component = 0.0000130385 Function value and RMS = -7.7981793455 0.0003758896 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0243604327 ,factor on device: 0.0243604327 ,G norm: 0.0243604327 Proposed step size: 0.0024360433 D,D2,D3,E+,E-,E = -7.75605 -7.79818 -7.71393 -10088.741763809696 -10088.741763811558 -10088.741759932600 Predicted gradient component = 0.0000009313 New energy: -7.7981763442 LBFGS step = 0.000059343 Function value and RMS = -7.7981763442 0.0025963022 after 1 LBFGS steps Eigenvalue % change = 0.000038487 Proposed step size: 0.000046291 D,D2,D3,E+,E-,E = -7.74954 -7.79818 -7.70089 -10088.741763814352 -10088.741763800383 -10088.741759932600 Predicted gradient component = -0.0000069849 New energy: -7.7981795181 LBFGS step = 0.000046291 Function value and RMS = -7.7981795181 0.0002159759 after 2 LBFGS steps Eigenvalue % change = 0.000040701 Diagonal inverse Hessian elements = 0.0002424130 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798180 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798180 0.000000 0.500000 0.000297 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417599149 0.0000825795 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001183520 New energy: -10088.7417599233 LBFGS step = 0.000118352 Function value and RMS = -10088.7417599233 0.0000583795 after 1 LBFGS steps Proposed step size: 0.0001749426 New energy: -10088.7417599810 LBFGS step = 0.000174943 Function value and RMS = -10088.7417599810 0.0000848723 after 2 LBFGS steps Proposed step size: 0.0000992855 New energy: -10088.7417599745 LBFGS step = 0.000099286 Function value and RMS = -10088.7417599745 0.0001040084 after 3 LBFGS steps Proposed step size: 0.0000744754 New energy: -10088.7417599335 LBFGS step = 0.000074475 Function value and RMS = -10088.7417599335 0.0000806323 after 4 LBFGS steps Proposed step size: 0.0002189173 New energy: -10088.7417600770 LBFGS step = 0.000218917 Function value and RMS = -10088.7417600770 0.0001201235 after 5 LBFGS steps Proposed step size: 0.0000613158 New energy: -10088.7417600174 LBFGS step = 0.000061316 Function value and RMS = -10088.7417600174 0.0000860190 after 6 LBFGS steps Proposed step size: 0.0000123342 New energy: -10088.7417600174 LBFGS step = 0.000012334 Function value and RMS = -10088.7417600174 0.0000700882 after 7 LBFGS steps Proposed step size: 0.0001875480 New energy: -10088.7417600481 LBFGS step = 0.000187548 Function value and RMS = -10088.7417600481 0.0000916752 after 8 LBFGS steps Proposed step size: 0.0001534434 New energy: -10088.7417600956 LBFGS step = 0.000153443 Function value and RMS = -10088.7417600956 0.0001341382 after 9 LBFGS steps Proposed step size: 0.0000029095 New energy: -10088.7417601040 LBFGS step = 0.000002910 Function value and RMS = -10088.7417601040 0.0000676102 after 10 LBFGS steps Proposed step size: 0.0000529564 New energy: -10088.7417601142 LBFGS step = 0.000052956 Function value and RMS = -10088.7417601142 0.0000466214 after 11 LBFGS steps Proposed step size: 0.0000989246 New energy: -10088.7417600881 LBFGS step = 0.000098925 Function value and RMS = -10088.7417600881 0.0000665760 after 12 LBFGS steps Proposed step size: 0.0001238283 New energy: -10088.7417601431 LBFGS step = 0.000123828 Function value and RMS = -10088.7417601431 0.0000699159 after 13 LBFGS steps Proposed step size: 0.0003807816 New energy: -10088.7417600947 LBFGS step = 0.000380782 Function value and RMS = -10088.7417600947 0.0003041706 after 14 LBFGS steps Proposed step size: 0.0000596642 New energy: -10088.7417601421 LBFGS step = 0.000059664 Function value and RMS = -10088.7417601421 0.0000711099 after 15 LBFGS steps Proposed step size: 0.0000042936 New energy: -10088.7417601524 LBFGS step = 0.000004294 Function value and RMS = -10088.7417601524 0.0000454524 after 16 LBFGS steps Proposed step size: 0.0000850366 New energy: -10088.7417601896 LBFGS step = 0.000085037 Function value and RMS = -10088.7417601896 0.0000591812 after 17 LBFGS steps Proposed step size: 0.0001238009 New energy: -10088.7417602148 LBFGS step = 0.000123801 Function value and RMS = -10088.7417602148 0.0000734082 after 18 LBFGS steps Proposed step size: 0.0003643371 New energy: -10088.7417602018 LBFGS step = 0.000364337 Function value and RMS = -10088.7417602018 0.0001637031 after 19 LBFGS steps Proposed step size: 0.0000057770 New energy: -10088.7417602437 LBFGS step = 0.000005777 Function value and RMS = -10088.7417602437 0.0000535523 after 20 LBFGS steps Proposed step size: 0.0000042766 New energy: -10088.7417602334 LBFGS step = 0.000004277 Function value and RMS = -10088.7417602334 0.0000520245 after 21 LBFGS steps Proposed step size: 0.0000710407 New energy: -10088.7417602716 LBFGS step = 0.000071041 Function value and RMS = -10088.7417602716 0.0000690122 after 22 LBFGS steps Proposed step size: 0.0002107443 New energy: -10088.7417602101 LBFGS step = 0.000210744 Function value and RMS = -10088.7417602101 0.0001858912 after 23 LBFGS steps Proposed step size: 0.0000137783 New energy: -10088.7417602763 LBFGS step = 0.000013778 Function value and RMS = -10088.7417602763 0.0000586586 after 24 LBFGS steps Proposed step size: 0.0000483938 New energy: -10088.7417602958 LBFGS step = 0.000048394 Function value and RMS = -10088.7417602958 0.0000464821 after 25 LBFGS steps Proposed step size: 0.0001014121 New energy: -10088.7417602921 LBFGS step = 0.000101412 Function value and RMS = -10088.7417602921 0.0000583561 after 26 LBFGS steps Proposed step size: 0.0001480480 New energy: -10088.7417603666 LBFGS step = 0.000148048 Function value and RMS = -10088.7417603666 0.0000699590 after 27 LBFGS steps Proposed step size: 0.0003650634 New energy: -10088.7417603042 LBFGS step = 0.000365063 Function value and RMS = -10088.7417603042 0.0002360827 after 28 LBFGS steps Proposed step size: 0.0001045157 New energy: -10088.7417603573 LBFGS step = 0.000104516 Function value and RMS = -10088.7417603573 0.0000544025 after 29 LBFGS steps Proposed step size: 0.0000193053 New energy: -10088.7417603964 LBFGS step = 0.000019305 Function value and RMS = -10088.7417603964 0.0000446115 after 30 LBFGS steps Proposed step size: 0.0000398542 New energy: -10088.7417603945 LBFGS step = 0.000039854 Function value and RMS = -10088.7417603945 0.0000601843 after 31 LBFGS steps Proposed step size: 0.0001141257 New energy: -10088.7417604513 LBFGS step = 0.000114126 Function value and RMS = -10088.7417604513 0.0000923079 after 32 LBFGS steps Proposed step size: 0.0002076675 New energy: -10088.7417604048 LBFGS step = 0.000207667 Function value and RMS = -10088.7417604048 0.0000711587 after 33 LBFGS steps Proposed step size: 0.0000837228 New energy: -10088.7417603768 LBFGS step = 0.000083723 Function value and RMS = -10088.7417603768 0.0000491147 after 34 LBFGS steps Proposed step size: 0.0001238114 New energy: -10088.7417604001 LBFGS step = 0.000123811 Function value and RMS = -10088.7417604001 0.0000674270 after 35 LBFGS steps Proposed step size: 0.0000783540 New energy: -10088.7417604849 LBFGS step = 0.000078354 Function value and RMS = -10088.7417604849 0.0000813971 after 36 LBFGS steps Proposed step size: 0.0000943773 New energy: -10088.7417604504 LBFGS step = 0.000094377 Function value and RMS = -10088.7417604504 0.0000650055 after 37 LBFGS steps Proposed step size: 0.0001314286 New energy: -10088.7417604290 LBFGS step = 0.000131429 Function value and RMS = -10088.7417604290 0.0001511504 after 38 LBFGS steps Proposed step size: 0.0000090829 New energy: -10088.7417604793 LBFGS step = 0.000009083 Function value and RMS = -10088.7417604793 0.0000597133 after 39 LBFGS steps Proposed step size: 0.0000112393 New energy: -10088.7417605650 LBFGS step = 0.000011239 Function value and RMS = -10088.7417605650 0.0000510358 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006320939 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000510 Beginning of optimization cycle 131. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.66665 -7.79835 -7.53494 -10088.741764430888 -10088.741764365695 -10088.741760564968 Predicted gradient component = -0.0000325963 Function value and RMS = -7.7983513921 0.0005369793 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0348002329 ,factor on device: 0.0348002329 ,G norm: 0.0348002329 Proposed step size: 0.0034800233 D,D2,D3,E+,E-,E = -7.65268 -7.79833 -7.50703 -10088.741764431819 -10088.741764350794 -10088.741760564968 Predicted gradient component = -0.0000405125 New energy: -7.7983272825 LBFGS step = 0.000121106 Function value and RMS = -7.7983272825 0.0073761480 after 1 LBFGS steps Eigenvalue % change = 0.000309163 Proposed step size: 0.000110739 D,D2,D3,E+,E-,E = -7.66385 -7.79835 -7.52936 -10088.741764416918 -10088.741764376871 -10088.741760564968 Predicted gradient component = -0.0000200234 New energy: -7.7983515806 LBFGS step = 0.000110739 Function value and RMS = -7.7983515806 0.0002069429 after 2 LBFGS steps Eigenvalue % change = 0.000311579 Diagonal inverse Hessian elements = 0.0002174719 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798352 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798352 0.000000 0.500000 0.005145 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417605612 0.0000510358 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000838806 New energy: -10088.7417604104 LBFGS step = 0.000083881 Function value and RMS = -10088.7417604104 0.0000643027 after 1 LBFGS steps Proposed step size: 0.0001354495 New energy: -10088.7417604998 LBFGS step = 0.000135450 Function value and RMS = -10088.7417604998 0.0001085505 after 2 LBFGS steps Proposed step size: 0.0001277351 New energy: -10088.7417605491 LBFGS step = 0.000127735 Function value and RMS = -10088.7417605491 0.0000589458 after 3 LBFGS steps Proposed step size: 0.0000870836 New energy: -10088.7417605054 LBFGS step = 0.000087084 Function value and RMS = -10088.7417605054 0.0000481550 after 4 LBFGS steps Proposed step size: 0.0000936258 New energy: -10088.7417606479 LBFGS step = 0.000093626 Function value and RMS = -10088.7417606479 0.0000740609 after 5 LBFGS steps Proposed step size: 0.0000878842 New energy: -10088.7417606069 LBFGS step = 0.000087884 Function value and RMS = -10088.7417606069 0.0000902752 after 6 LBFGS steps Proposed step size: 0.0000111530 New energy: -10088.7417605883 LBFGS step = 0.000011153 Function value and RMS = -10088.7417605883 0.0000548328 after 7 LBFGS steps Proposed step size: 0.0000363386 New energy: -10088.7417605650 LBFGS step = 0.000036339 Function value and RMS = -10088.7417605650 0.0000531729 after 8 LBFGS steps Proposed step size: 0.0000611080 New energy: -10088.7417605789 LBFGS step = 0.000061108 Function value and RMS = -10088.7417605789 0.0000622822 after 9 LBFGS steps Proposed step size: 0.0001880987 New energy: -10088.7417606777 LBFGS step = 0.000188099 Function value and RMS = -10088.7417606777 0.0000917644 after 10 LBFGS steps Proposed step size: 0.0000782072 New energy: -10088.7417606357 LBFGS step = 0.000078207 Function value and RMS = -10088.7417606357 0.0000584753 after 11 LBFGS steps Proposed step size: 0.0000308352 New energy: -10088.7417606600 LBFGS step = 0.000030835 Function value and RMS = -10088.7417606600 0.0000539719 after 12 LBFGS steps Proposed step size: 0.0000678291 New energy: -10088.7417606488 LBFGS step = 0.000067829 Function value and RMS = -10088.7417606488 0.0000620081 after 13 LBFGS steps Proposed step size: 0.0001125733 New energy: -10088.7417606609 LBFGS step = 0.000112573 Function value and RMS = -10088.7417606609 0.0001086740 after 14 LBFGS steps Proposed step size: 0.0000352821 New energy: -10088.7417606739 LBFGS step = 0.000035282 Function value and RMS = -10088.7417606739 0.0000547572 after 15 LBFGS steps Proposed step size: 0.0000564831 New energy: -10088.7417606814 LBFGS step = 0.000056483 Function value and RMS = -10088.7417606814 0.0000470946 after 16 LBFGS steps Proposed step size: 0.0000613528 New energy: -10088.7417606590 LBFGS step = 0.000061353 Function value and RMS = -10088.7417606590 0.0000563340 after 17 LBFGS steps Proposed step size: 0.0001536954 New energy: -10088.7417607121 LBFGS step = 0.000153695 Function value and RMS = -10088.7417607121 0.0000992587 after 18 LBFGS steps Proposed step size: 0.0001485782 New energy: -10088.7417606330 LBFGS step = 0.000148578 Function value and RMS = -10088.7417606330 0.0000632031 after 19 LBFGS steps Proposed step size: 0.0000101525 New energy: -10088.7417606553 LBFGS step = 0.000010153 Function value and RMS = -10088.7417606553 0.0000432349 after 20 LBFGS steps Proposed step size: 0.0000254199 New energy: -10088.7417607857 LBFGS step = 0.000025420 Function value and RMS = -10088.7417607857 0.0000594941 after 21 LBFGS steps Proposed step size: 0.0000653601 New energy: -10088.7417608052 LBFGS step = 0.000065360 Function value and RMS = -10088.7417608052 0.0000789089 after 22 LBFGS steps Proposed step size: 0.0000805152 New energy: -10088.7417607848 LBFGS step = 0.000080515 Function value and RMS = -10088.7417607848 0.0000593930 after 23 LBFGS steps Proposed step size: 0.0001495545 New energy: -10088.7417606963 LBFGS step = 0.000149554 Function value and RMS = -10088.7417606963 0.0000848744 after 24 LBFGS steps Proposed step size: 0.0000687893 New energy: -10088.7417607857 LBFGS step = 0.000068789 Function value and RMS = -10088.7417607857 0.0000578075 after 25 LBFGS steps Proposed step size: 0.0000120578 New energy: -10088.7417608574 LBFGS step = 0.000012058 Function value and RMS = -10088.7417608574 0.0000500343 after 26 LBFGS steps Proposed step size: 0.0000784514 New energy: -10088.7417607494 LBFGS step = 0.000078451 Function value and RMS = -10088.7417607494 0.0000962470 after 27 LBFGS steps Proposed step size: 0.0000691172 New energy: -10088.7417607950 LBFGS step = 0.000069117 Function value and RMS = -10088.7417607950 0.0000760441 after 28 LBFGS steps Proposed step size: 0.0000064776 New energy: -10088.7417608071 LBFGS step = 0.000006478 Function value and RMS = -10088.7417608071 0.0000463054 after 29 LBFGS steps Proposed step size: 0.0000451717 New energy: -10088.7417607689 LBFGS step = 0.000045172 Function value and RMS = -10088.7417607689 0.0000348351 after 30 LBFGS steps Proposed step size: 0.0000675575 New energy: -10088.7417608080 LBFGS step = 0.000067558 Function value and RMS = -10088.7417608080 0.0000506451 after 31 LBFGS steps Proposed step size: 0.0001176792 New energy: -10088.7417607773 LBFGS step = 0.000117679 Function value and RMS = -10088.7417607773 0.0001188368 after 32 LBFGS steps Proposed step size: 0.0000590434 New energy: -10088.7417608593 LBFGS step = 0.000059043 Function value and RMS = -10088.7417608593 0.0000499185 after 33 LBFGS steps Proposed step size: 0.0000250389 New energy: -10088.7417608295 LBFGS step = 0.000025039 Function value and RMS = -10088.7417608295 0.0000382920 after 34 LBFGS steps Proposed step size: 0.0000439039 New energy: -10088.7417609030 LBFGS step = 0.000043904 Function value and RMS = -10088.7417609030 0.0000481601 after 35 LBFGS steps Proposed step size: 0.0000774758 New energy: -10088.7417608723 LBFGS step = 0.000077476 Function value and RMS = -10088.7417608723 0.0000852363 after 36 LBFGS steps Proposed step size: 0.0000643208 New energy: -10088.7417608658 LBFGS step = 0.000064321 Function value and RMS = -10088.7417608658 0.0000466827 after 37 LBFGS steps Proposed step size: 0.0000459861 New energy: -10088.7417608378 LBFGS step = 0.000045986 Function value and RMS = -10088.7417608378 0.0000377472 after 38 LBFGS steps Proposed step size: 0.0000697345 New energy: -10088.7417609207 LBFGS step = 0.000069735 Function value and RMS = -10088.7417609207 0.0000608947 after 39 LBFGS steps Proposed step size: 0.0000770962 New energy: -10088.7417609049 LBFGS step = 0.000077096 Function value and RMS = -10088.7417609049 0.0000730578 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005365029 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000731 Beginning of optimization cycle 132. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82590 -7.79843 -7.85338 -10088.741764764301 -10088.741764871404 -10088.741760904901 Predicted gradient component = 0.0000535510 Function value and RMS = -7.7984293936 0.0003506157 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0227224917 ,factor on device: 0.0227224917 ,G norm: 0.0227224917 Proposed step size: 0.0022722492 D,D2,D3,E+,E-,E = -7.80169 -7.79843 -7.80495 -10088.741764772683 -10088.741764838807 -10088.741760904901 Predicted gradient component = 0.0000330620 New energy: -7.7984277026 LBFGS step = 0.000051631 Function value and RMS = -7.7984277026 0.0020651600 after 1 LBFGS steps Eigenvalue % change = 0.000021683 Proposed step size: 0.000036426 D,D2,D3,E+,E-,E = -7.79051 -7.79843 -7.78260 -10088.741764747538 -10088.741764852777 -10088.741760904901 Predicted gradient component = 0.0000526197 New energy: -7.7984295958 LBFGS step = 0.000036426 Function value and RMS = -7.7984295958 0.0002506276 after 2 LBFGS steps Eigenvalue % change = 0.000024277 Diagonal inverse Hessian elements = 0.0002388837 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798430 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798430 0.000000 0.500000 0.000480 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417609068 0.0000730578 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000256787 New energy: -10088.7417609207 LBFGS step = 0.000025679 Function value and RMS = -10088.7417609207 0.0000462282 after 1 LBFGS steps Proposed step size: 0.0000608996 New energy: -10088.7417608555 LBFGS step = 0.000060900 Function value and RMS = -10088.7417608555 0.0000448962 after 2 LBFGS steps Proposed step size: 0.0000466326 New energy: -10088.7417609738 LBFGS step = 0.000046633 Function value and RMS = -10088.7417609738 0.0000576352 after 3 LBFGS steps Proposed step size: 0.0000809613 New energy: -10088.7417609552 LBFGS step = 0.000080961 Function value and RMS = -10088.7417609552 0.0000503705 after 4 LBFGS steps Proposed step size: 0.0001322966 New energy: -10088.7417609654 LBFGS step = 0.000132297 Function value and RMS = -10088.7417609654 0.0001333340 after 5 LBFGS steps Proposed step size: 0.0000305919 New energy: -10088.7417610008 LBFGS step = 0.000030592 Function value and RMS = -10088.7417610008 0.0000440878 after 6 LBFGS steps Proposed step size: 0.0000074834 New energy: -10088.7417610111 LBFGS step = 0.000007483 Function value and RMS = -10088.7417610111 0.0000354699 after 7 LBFGS steps Proposed step size: 0.0000428958 New energy: -10088.7417609803 LBFGS step = 0.000042896 Function value and RMS = -10088.7417609803 0.0000461463 after 8 LBFGS steps Proposed step size: 0.0000913453 New energy: -10088.7417610353 LBFGS step = 0.000091345 Function value and RMS = -10088.7417610353 0.0000890105 after 9 LBFGS steps Proposed step size: 0.0001059646 New energy: -10088.7417609813 LBFGS step = 0.000105965 Function value and RMS = -10088.7417609813 0.0000512229 after 10 LBFGS steps Proposed step size: 0.0000651497 New energy: -10088.7417610520 LBFGS step = 0.000065150 Function value and RMS = -10088.7417610520 0.0000389949 after 11 LBFGS steps Proposed step size: 0.0000902494 New energy: -10088.7417610139 LBFGS step = 0.000090249 Function value and RMS = -10088.7417610139 0.0000668034 after 12 LBFGS steps Proposed step size: 0.0000571876 New energy: -10088.7417610949 LBFGS step = 0.000057188 Function value and RMS = -10088.7417610949 0.0000592934 after 13 LBFGS steps Proposed step size: 0.0000490336 New energy: -10088.7417610371 LBFGS step = 0.000049034 Function value and RMS = -10088.7417610371 0.0000535930 after 14 LBFGS steps Proposed step size: 0.0001325404 New energy: -10088.7417610409 LBFGS step = 0.000132540 Function value and RMS = -10088.7417610409 0.0000984540 after 15 LBFGS steps Proposed step size: 0.0000637332 New energy: -10088.7417610046 LBFGS step = 0.000063733 Function value and RMS = -10088.7417610046 0.0000577941 after 16 LBFGS steps Proposed step size: 0.0000091314 New energy: -10088.7417610502 LBFGS step = 0.000009131 Function value and RMS = -10088.7417610502 0.0000451484 after 17 LBFGS steps Proposed step size: 0.0000908981 New energy: -10088.7417610139 LBFGS step = 0.000090898 Function value and RMS = -10088.7417610139 0.0000536334 after 18 LBFGS steps Proposed step size: 0.0001072353 New energy: -10088.7417611135 LBFGS step = 0.000107235 Function value and RMS = -10088.7417611135 0.0000966936 after 19 LBFGS steps Proposed step size: 0.0000190986 New energy: -10088.7417611396 LBFGS step = 0.000019099 Function value and RMS = -10088.7417611396 0.0000533535 after 20 LBFGS steps Proposed step size: 0.0000645983 New energy: -10088.7417611033 LBFGS step = 0.000064598 Function value and RMS = -10088.7417611033 0.0000398420 after 21 LBFGS steps Proposed step size: 0.0000563550 New energy: -10088.7417610940 LBFGS step = 0.000056355 Function value and RMS = -10088.7417610940 0.0000479699 after 22 LBFGS steps Proposed step size: 0.0001210244 New energy: -10088.7417610958 LBFGS step = 0.000121024 Function value and RMS = -10088.7417610958 0.0000591898 after 23 LBFGS steps Proposed step size: 0.0002673489 New energy: -10088.7417610828 LBFGS step = 0.000267349 Function value and RMS = -10088.7417610828 0.0002409083 after 24 LBFGS steps Proposed step size: 0.0000980852 New energy: -10088.7417610623 LBFGS step = 0.000098085 Function value and RMS = -10088.7417610623 0.0000433353 after 25 LBFGS steps Proposed step size: 0.0000045133 New energy: -10088.7417610716 LBFGS step = 0.000004513 Function value and RMS = -10088.7417610716 0.0000349100 after 26 LBFGS steps Proposed step size: 0.0000484443 New energy: -10088.7417611806 LBFGS step = 0.000048444 Function value and RMS = -10088.7417611806 0.0000478927 after 27 LBFGS steps Proposed step size: 0.0000996773 New energy: -10088.7417611638 LBFGS step = 0.000099677 Function value and RMS = -10088.7417611638 0.0000906404 after 28 LBFGS steps Proposed step size: 0.0000994197 New energy: -10088.7417612327 LBFGS step = 0.000099420 Function value and RMS = -10088.7417612327 0.0000541447 after 29 LBFGS steps Proposed step size: 0.0001097438 New energy: -10088.7417611349 LBFGS step = 0.000109744 Function value and RMS = -10088.7417611349 0.0000419844 after 30 LBFGS steps Proposed step size: 0.0001122583 New energy: -10088.7417612253 LBFGS step = 0.000112258 Function value and RMS = -10088.7417612253 0.0000669547 after 31 LBFGS steps Proposed step size: 0.0000701732 New energy: -10088.7417612365 LBFGS step = 0.000070173 Function value and RMS = -10088.7417612365 0.0000554273 after 32 LBFGS steps Proposed step size: 0.0000634209 New energy: -10088.7417612262 LBFGS step = 0.000063421 Function value and RMS = -10088.7417612262 0.0000486723 after 33 LBFGS steps Proposed step size: 0.0001024388 New energy: -10088.7417612188 LBFGS step = 0.000102439 Function value and RMS = -10088.7417612188 0.0001142054 after 34 LBFGS steps Proposed step size: 0.0000100831 New energy: -10088.7417611936 LBFGS step = 0.000010083 Function value and RMS = -10088.7417611936 0.0000489889 after 35 LBFGS steps Proposed step size: 0.0000209006 New energy: -10088.7417612011 LBFGS step = 0.000020901 Function value and RMS = -10088.7417612011 0.0000433790 after 36 LBFGS steps Proposed step size: 0.0000810238 New energy: -10088.7417612560 LBFGS step = 0.000081024 Function value and RMS = -10088.7417612560 0.0000537929 after 37 LBFGS steps Proposed step size: 0.0001181395 New energy: -10088.7417612337 LBFGS step = 0.000118139 Function value and RMS = -10088.7417612337 0.0000716339 after 38 LBFGS steps Proposed step size: 0.0002146239 New energy: -10088.7417612756 LBFGS step = 0.000214624 Function value and RMS = -10088.7417612756 0.0000757215 after 39 LBFGS steps Proposed step size: 0.0000097555 New energy: -10088.7417612672 LBFGS step = 0.000009755 Function value and RMS = -10088.7417612672 0.0000404680 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004170529 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000405 Beginning of optimization cycle 133. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.90227 -7.79832 -8.00623 -10088.741765241139 -10088.741765195504 -10088.741761267185 Predicted gradient component = -0.0000228174 Function value and RMS = -7.7983170295 0.0004086598 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0264841820 ,factor on device: 0.0264841820 ,G norm: 0.0264841820 Proposed step size: 0.0026484182 D,D2,D3,E+,E-,E = -7.86595 -7.79831 -7.93359 -10088.741765219718 -10088.741765180603 -10088.741761267185 Predicted gradient component = -0.0000195578 New energy: -7.7983101246 LBFGS step = 0.000070141 Function value and RMS = -7.7983101246 0.0040028180 after 1 LBFGS steps Eigenvalue % change = 0.000088543 Proposed step size: 0.000061149 D,D2,D3,E+,E-,E = -7.86688 -7.79832 -7.93545 -10088.741765223444 -10088.741765177809 -10088.741761267185 Predicted gradient component = -0.0000228174 New energy: -7.7983171803 LBFGS step = 0.000061149 Function value and RMS = -7.7983171803 0.0001979164 after 2 LBFGS steps Eigenvalue % change = 0.000090477 Diagonal inverse Hessian elements = 0.0002182923 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798317 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798317 0.000000 0.500000 0.000434 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417612635 0.0000404680 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000128985 New energy: -10088.7417612514 LBFGS step = 0.000012898 Function value and RMS = -10088.7417612514 0.0000482972 after 1 LBFGS steps Proposed step size: 0.0000426548 New energy: -10088.7417613529 LBFGS step = 0.000042655 Function value and RMS = -10088.7417613529 0.0000589579 after 2 LBFGS steps Proposed step size: 0.0001388368 New energy: -10088.7417612802 LBFGS step = 0.000138837 Function value and RMS = -10088.7417612802 0.0000982095 after 3 LBFGS steps Proposed step size: 0.0000501044 New energy: -10088.7417613007 LBFGS step = 0.000050104 Function value and RMS = -10088.7417613007 0.0000429980 after 4 LBFGS steps Proposed step size: 0.0000440670 New energy: -10088.7417613175 LBFGS step = 0.000044067 Function value and RMS = -10088.7417613175 0.0000436825 after 5 LBFGS steps Proposed step size: 0.0000689046 New energy: -10088.7417612849 LBFGS step = 0.000068905 Function value and RMS = -10088.7417612849 0.0000507147 after 6 LBFGS steps Proposed step size: 0.0001431221 New energy: -10088.7417613557 LBFGS step = 0.000143122 Function value and RMS = -10088.7417613557 0.0001363591 after 7 LBFGS steps Proposed step size: 0.0000258744 New energy: -10088.7417612979 LBFGS step = 0.000025874 Function value and RMS = -10088.7417612979 0.0000484388 after 8 LBFGS steps Proposed step size: 0.0000161147 New energy: -10088.7417613184 LBFGS step = 0.000016115 Function value and RMS = -10088.7417613184 0.0000357250 after 9 LBFGS steps Proposed step size: 0.0000391881 New energy: -10088.7417613976 LBFGS step = 0.000039188 Function value and RMS = -10088.7417613976 0.0000456482 after 10 LBFGS steps Proposed step size: 0.0000753897 New energy: -10088.7417613938 LBFGS step = 0.000075390 Function value and RMS = -10088.7417613938 0.0000542455 after 11 LBFGS steps Proposed step size: 0.0002080520 New energy: -10088.7417613333 LBFGS step = 0.000208052 Function value and RMS = -10088.7417613333 0.0001645737 after 12 LBFGS steps Proposed step size: 0.0000202297 New energy: -10088.7417613380 LBFGS step = 0.000020230 Function value and RMS = -10088.7417613380 0.0000410264 after 13 LBFGS steps Proposed step size: 0.0000061592 New energy: -10088.7417613538 LBFGS step = 0.000006159 Function value and RMS = -10088.7417613538 0.0000352244 after 14 LBFGS steps Proposed step size: 0.0000554302 New energy: -10088.7417613883 LBFGS step = 0.000055430 Function value and RMS = -10088.7417613883 0.0000466554 after 15 LBFGS steps Proposed step size: 0.0000953341 New energy: -10088.7417614637 LBFGS step = 0.000095334 Function value and RMS = -10088.7417614637 0.0000820527 after 16 LBFGS steps Proposed step size: 0.0001194154 New energy: -10088.7417614274 LBFGS step = 0.000119415 Function value and RMS = -10088.7417614274 0.0000514139 after 17 LBFGS steps Proposed step size: 0.0000590473 New energy: -10088.7417614935 LBFGS step = 0.000059047 Function value and RMS = -10088.7417614935 0.0000401893 after 18 LBFGS steps Proposed step size: 0.0000995359 New energy: -10088.7417614656 LBFGS step = 0.000099536 Function value and RMS = -10088.7417614656 0.0000743814 after 19 LBFGS steps Proposed step size: 0.0000598133 New energy: -10088.7417614749 LBFGS step = 0.000059813 Function value and RMS = -10088.7417614749 0.0000621916 after 20 LBFGS steps Proposed step size: 0.0000366652 New energy: -10088.7417613836 LBFGS step = 0.000036665 Function value and RMS = -10088.7417613836 0.0000504004 after 21 LBFGS steps Proposed step size: 0.0001156411 New energy: -10088.7417614656 LBFGS step = 0.000115641 Function value and RMS = -10088.7417614656 0.0000679077 after 22 LBFGS steps Proposed step size: 0.0000822406 New energy: -10088.7417614926 LBFGS step = 0.000082241 Function value and RMS = -10088.7417614926 0.0000831458 after 23 LBFGS steps Proposed step size: 0.0000094716 New energy: -10088.7417614404 LBFGS step = 0.000009472 Function value and RMS = -10088.7417614404 0.0000519643 after 24 LBFGS steps Proposed step size: 0.0000751712 New energy: -10088.7417614674 LBFGS step = 0.000075171 Function value and RMS = -10088.7417614674 0.0000405448 after 25 LBFGS steps Proposed step size: 0.0000603894 New energy: -10088.7417615298 LBFGS step = 0.000060389 Function value and RMS = -10088.7417615298 0.0000463448 after 26 LBFGS steps Proposed step size: 0.0001724101 New energy: -10088.7417614264 LBFGS step = 0.000172410 Function value and RMS = -10088.7417614264 0.0001265604 after 27 LBFGS steps Proposed step size: 0.0000870820 New energy: -10088.7417614684 LBFGS step = 0.000087082 Function value and RMS = -10088.7417614684 0.0000431406 after 28 LBFGS steps Proposed step size: 0.0000042168 New energy: -10088.7417615205 LBFGS step = 0.000004217 Function value and RMS = -10088.7417615205 0.0000347211 after 29 LBFGS steps Proposed step size: 0.0000363621 New energy: -10088.7417615047 LBFGS step = 0.000036362 Function value and RMS = -10088.7417615047 0.0000441128 after 30 LBFGS steps Proposed step size: 0.0000811661 New energy: -10088.7417615149 LBFGS step = 0.000081166 Function value and RMS = -10088.7417615149 0.0000905865 after 31 LBFGS steps Proposed step size: 0.0000611879 New energy: -10088.7417614646 LBFGS step = 0.000061188 Function value and RMS = -10088.7417614646 0.0000492512 after 32 LBFGS steps Proposed step size: 0.0000760346 New energy: -10088.7417615578 LBFGS step = 0.000076035 Function value and RMS = -10088.7417615578 0.0000367019 after 33 LBFGS steps Proposed step size: 0.0000662785 New energy: -10088.7417616295 LBFGS step = 0.000066278 Function value and RMS = -10088.7417616295 0.0000465749 after 34 LBFGS steps Proposed step size: 0.0001091104 New energy: -10088.7417615848 LBFGS step = 0.000109110 Function value and RMS = -10088.7417615848 0.0000750321 after 35 LBFGS steps Proposed step size: 0.0000460347 New energy: -10088.7417615112 LBFGS step = 0.000046035 Function value and RMS = -10088.7417615112 0.0000460189 after 36 LBFGS steps Proposed step size: 0.0000204244 New energy: -10088.7417615913 LBFGS step = 0.000020424 Function value and RMS = -10088.7417615913 0.0000381145 after 37 LBFGS steps Proposed step size: 0.0000346715 New energy: -10088.7417616285 LBFGS step = 0.000034672 Function value and RMS = -10088.7417616285 0.0000475248 after 38 LBFGS steps Proposed step size: 0.0000707872 New energy: -10088.7417615913 LBFGS step = 0.000070787 Function value and RMS = -10088.7417615913 0.0000608725 after 39 LBFGS steps Proposed step size: 0.0000722218 New energy: -10088.7417615717 LBFGS step = 0.000072222 Function value and RMS = -10088.7417615717 0.0000495133 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006291193 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000495 Beginning of optimization cycle 134. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80914 -7.79836 -7.81992 -10088.741765455343 -10088.741765497252 -10088.741761571728 Predicted gradient component = 0.0000209548 Function value and RMS = -7.7983580673 0.0003740002 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0242379801 ,factor on device: 0.0242379801 ,G norm: 0.0242379801 Proposed step size: 0.0024237980 D,D2,D3,E+,E-,E = -7.79424 -7.79835 -7.79012 -10088.741765441373 -10088.741765496321 -10088.741761571728 Predicted gradient component = 0.0000274740 New energy: -7.7983532651 LBFGS step = 0.000058748 Function value and RMS = -7.7983532651 0.0033495045 after 1 LBFGS steps Eigenvalue % change = 0.000061580 Proposed step size: 0.000050614 D,D2,D3,E+,E-,E = -7.80635 -7.79836 -7.81433 -10088.741765459068 -10088.741765490733 -10088.741761571728 Predicted gradient component = 0.0000158325 New energy: -7.7983581439 LBFGS step = 0.000050614 Function value and RMS = -7.7983581439 0.0001826498 after 2 LBFGS steps Eigenvalue % change = 0.000062562 Diagonal inverse Hessian elements = 0.0002173695 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798358 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798358 0.000000 0.500000 0.000401 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417615596 0.0000495133 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000928255 New energy: -10088.7417616108 LBFGS step = 0.000092825 Function value and RMS = -10088.7417616108 0.0000425117 after 1 LBFGS steps Proposed step size: 0.0000570300 New energy: -10088.7417615708 LBFGS step = 0.000057030 Function value and RMS = -10088.7417615708 0.0000454847 after 2 LBFGS steps Proposed step size: 0.0000710268 New energy: -10088.7417616462 LBFGS step = 0.000071027 Function value and RMS = -10088.7417616462 0.0000523180 after 3 LBFGS steps Proposed step size: 0.0000894134 New energy: -10088.7417616230 LBFGS step = 0.000089413 Function value and RMS = -10088.7417616230 0.0000629216 after 4 LBFGS steps Proposed step size: 0.0000200279 New energy: -10088.7417616658 LBFGS step = 0.000020028 Function value and RMS = -10088.7417616658 0.0000391474 after 5 LBFGS steps Proposed step size: 0.0000359586 New energy: -10088.7417616239 LBFGS step = 0.000035959 Function value and RMS = -10088.7417616239 0.0000439263 after 6 LBFGS steps Proposed step size: 0.0000601030 New energy: -10088.7417616472 LBFGS step = 0.000060103 Function value and RMS = -10088.7417616472 0.0000576953 after 7 LBFGS steps Proposed step size: 0.0001108628 New energy: -10088.7417615876 LBFGS step = 0.000110863 Function value and RMS = -10088.7417615876 0.0000507496 after 8 LBFGS steps Proposed step size: 0.0000914895 New energy: -10088.7417616863 LBFGS step = 0.000091489 Function value and RMS = -10088.7417616863 0.0000560813 after 9 LBFGS steps Proposed step size: 0.0000676102 New energy: -10088.7417616444 LBFGS step = 0.000067610 Function value and RMS = -10088.7417616444 0.0000454191 after 10 LBFGS steps Proposed step size: 0.0000500749 New energy: -10088.7417616853 LBFGS step = 0.000050075 Function value and RMS = -10088.7417616853 0.0000484390 after 11 LBFGS steps Proposed step size: 0.0000890603 New energy: -10088.7417616900 LBFGS step = 0.000089060 Function value and RMS = -10088.7417616900 0.0000834823 after 12 LBFGS steps Proposed step size: 0.0000395394 New energy: -10088.7417617077 LBFGS step = 0.000039539 Function value and RMS = -10088.7417617077 0.0000419748 after 13 LBFGS steps Proposed step size: 0.0000419154 New energy: -10088.7417616863 LBFGS step = 0.000041915 Function value and RMS = -10088.7417616863 0.0000437457 after 14 LBFGS steps Proposed step size: 0.0000632033 New energy: -10088.7417617170 LBFGS step = 0.000063203 Function value and RMS = -10088.7417617170 0.0000517279 after 15 LBFGS steps Proposed step size: 0.0001509030 New energy: -10088.7417616583 LBFGS step = 0.000150903 Function value and RMS = -10088.7417616583 0.0001236243 after 16 LBFGS steps Proposed step size: 0.0000224106 New energy: -10088.7417617049 LBFGS step = 0.000022411 Function value and RMS = -10088.7417617049 0.0000457425 after 17 LBFGS steps Proposed step size: 0.0000241627 New energy: -10088.7417617775 LBFGS step = 0.000024163 Function value and RMS = -10088.7417617775 0.0000369218 after 18 LBFGS steps Proposed step size: 0.0000521004 New energy: -10088.7417617971 LBFGS step = 0.000052100 Function value and RMS = -10088.7417617971 0.0000482377 after 19 LBFGS steps Proposed step size: 0.0000837999 New energy: -10088.7417617496 LBFGS step = 0.000083800 Function value and RMS = -10088.7417617496 0.0000517271 after 20 LBFGS steps Proposed step size: 0.0002042852 New energy: -10088.7417617543 LBFGS step = 0.000204285 Function value and RMS = -10088.7417617543 0.0002159339 after 21 LBFGS steps Proposed step size: 0.0000475400 New energy: -10088.7417617673 LBFGS step = 0.000047540 Function value and RMS = -10088.7417617673 0.0000405535 after 22 LBFGS steps Proposed step size: 0.0000034037 New energy: -10088.7417617822 LBFGS step = 0.000003404 Function value and RMS = -10088.7417617822 0.0000312151 after 23 LBFGS steps Proposed step size: 0.0000515791 New energy: -10088.7417616947 LBFGS step = 0.000051579 Function value and RMS = -10088.7417616947 0.0000428425 after 24 LBFGS steps Proposed step size: 0.0000735470 New energy: -10088.7417617757 LBFGS step = 0.000073547 Function value and RMS = -10088.7417617757 0.0000542585 after 25 LBFGS steps Proposed step size: 0.0001943710 New energy: -10088.7417618372 LBFGS step = 0.000194371 Function value and RMS = -10088.7417618372 0.0001121814 after 26 LBFGS steps Proposed step size: 0.0000084064 New energy: -10088.7417618195 LBFGS step = 0.000008406 Function value and RMS = -10088.7417618195 0.0000364579 after 27 LBFGS steps Proposed step size: 0.0000057651 New energy: -10088.7417618064 LBFGS step = 0.000005765 Function value and RMS = -10088.7417618064 0.0000365743 after 28 LBFGS steps Proposed step size: 0.0000431717 New energy: -10088.7417618139 LBFGS step = 0.000043172 Function value and RMS = -10088.7417618139 0.0000470904 after 29 LBFGS steps Proposed step size: 0.0001013577 New energy: -10088.7417617869 LBFGS step = 0.000101358 Function value and RMS = -10088.7417617869 0.0001220761 after 30 LBFGS steps Proposed step size: 0.0000400064 New energy: -10088.7417618176 LBFGS step = 0.000040006 Function value and RMS = -10088.7417618176 0.0000450780 after 31 LBFGS steps Proposed step size: 0.0000395591 New energy: -10088.7417618176 LBFGS step = 0.000039559 Function value and RMS = -10088.7417618176 0.0000328453 after 32 LBFGS steps Proposed step size: 0.0000597954 New energy: -10088.7417618157 LBFGS step = 0.000059795 Function value and RMS = -10088.7417618157 0.0000421175 after 33 LBFGS steps Proposed step size: 0.0000807507 New energy: -10088.7417617990 LBFGS step = 0.000080751 Function value and RMS = -10088.7417617990 0.0000475185 after 34 LBFGS steps Proposed step size: 0.0001684011 New energy: -10088.7417617617 LBFGS step = 0.000168401 Function value and RMS = -10088.7417617617 0.0001785585 after 35 LBFGS steps Proposed step size: 0.0000064056 New energy: -10088.7417618632 LBFGS step = 0.000006406 Function value and RMS = -10088.7417618632 0.0000412104 after 36 LBFGS steps Proposed step size: 0.0000065945 New energy: -10088.7417618297 LBFGS step = 0.000006595 Function value and RMS = -10088.7417618297 0.0000289136 after 37 LBFGS steps Proposed step size: 0.0000284705 New energy: -10088.7417618465 LBFGS step = 0.000028471 Function value and RMS = -10088.7417618465 0.0000382836 after 38 LBFGS steps Proposed step size: 0.0000615863 New energy: -10088.7417618847 LBFGS step = 0.000061586 Function value and RMS = -10088.7417618847 0.0000500059 after 39 LBFGS steps Proposed step size: 0.0001729820 New energy: -10088.7417618511 LBFGS step = 0.000172982 Function value and RMS = -10088.7417618511 0.0000982629 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006712930 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000983 Beginning of optimization cycle 135. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.91997 -7.79834 -8.04160 -10088.741765803657 -10088.741765818559 -10088.741761851124 Predicted gradient component = 0.0000074506 Function value and RMS = -7.7983358011 0.0002071516 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0134249594 ,factor on device: 0.0134249594 ,G norm: 0.0134249594 Proposed step size: 0.0013424959 D,D2,D3,E+,E-,E = -7.90041 -7.79834 -8.00248 -10088.741765808314 -10088.741765794344 -10088.741761851124 Predicted gradient component = -0.0000069849 New energy: -7.7983357805 LBFGS step = 0.000018023 Function value and RMS = -7.7983357805 0.0006408487 after 1 LBFGS steps Eigenvalue % change = 0.000000265 Proposed step size: 0.000006384 D,D2,D3,E+,E-,E = -7.92928 -7.79834 -8.06022 -10088.741765808314 -10088.741765823215 -10088.741761851124 Predicted gradient component = 0.0000074506 New energy: -7.7983359215 LBFGS step = 0.000006384 Function value and RMS = -7.7983359215 0.0002290425 after 2 LBFGS steps Eigenvalue % change = 0.000001808 Diagonal inverse Hessian elements = 0.0002119941 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798336 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798336 -0.000000 0.500000 0.000730 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417618465 0.0000982629 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000129183 New energy: -10088.7417619219 LBFGS step = 0.000012918 Function value and RMS = -10088.7417619219 0.0000353621 after 1 LBFGS steps Proposed step size: 0.0000198258 New energy: -10088.7417618893 LBFGS step = 0.000019826 Function value and RMS = -10088.7417618893 0.0000380497 after 2 LBFGS steps Proposed step size: 0.0000494070 New energy: -10088.7417618353 LBFGS step = 0.000049407 Function value and RMS = -10088.7417618353 0.0000455490 after 3 LBFGS steps Proposed step size: 0.0001275109 New energy: -10088.7417619023 LBFGS step = 0.000127511 Function value and RMS = -10088.7417619023 0.0001449047 after 4 LBFGS steps Proposed step size: 0.0000192659 New energy: -10088.7417619191 LBFGS step = 0.000019266 Function value and RMS = -10088.7417619191 0.0000440417 after 5 LBFGS steps Proposed step size: 0.0000201021 New energy: -10088.7417619033 LBFGS step = 0.000020102 Function value and RMS = -10088.7417619033 0.0000303125 after 6 LBFGS steps Proposed step size: 0.0000512038 New energy: -10088.7417619005 LBFGS step = 0.000051204 Function value and RMS = -10088.7417619005 0.0000391604 after 7 LBFGS steps Proposed step size: 0.0000719614 New energy: -10088.7417619452 LBFGS step = 0.000071961 Function value and RMS = -10088.7417619452 0.0000437017 after 8 LBFGS steps Proposed step size: 0.0001837767 New energy: -10088.7417618884 LBFGS step = 0.000183777 Function value and RMS = -10088.7417618884 0.0001942728 after 9 LBFGS steps Proposed step size: 0.0000178483 New energy: -10088.7417619647 LBFGS step = 0.000017848 Function value and RMS = -10088.7417619647 0.0000383259 after 10 LBFGS steps Proposed step size: 0.0000032505 New energy: -10088.7417618996 LBFGS step = 0.000003250 Function value and RMS = -10088.7417618996 0.0000285713 after 11 LBFGS steps Proposed step size: 0.0000422082 New energy: -10088.7417619387 LBFGS step = 0.000042208 Function value and RMS = -10088.7417619387 0.0000376426 after 12 LBFGS steps Proposed step size: 0.0000708007 New energy: -10088.7417619787 LBFGS step = 0.000070801 Function value and RMS = -10088.7417619787 0.0000544189 after 13 LBFGS steps Proposed step size: 0.0001503589 New energy: -10088.7417620057 LBFGS step = 0.000150359 Function value and RMS = -10088.7417620057 0.0000594715 after 14 LBFGS steps Proposed step size: 0.0000430111 New energy: -10088.7417619629 LBFGS step = 0.000043011 Function value and RMS = -10088.7417619629 0.0000380337 after 15 LBFGS steps Proposed step size: 0.0000529578 New energy: -10088.7417620085 LBFGS step = 0.000052958 Function value and RMS = -10088.7417620085 0.0000455017 after 16 LBFGS steps Proposed step size: 0.0000594995 New energy: -10088.7417619880 LBFGS step = 0.000059499 Function value and RMS = -10088.7417619880 0.0000601613 after 17 LBFGS steps Proposed step size: 0.0000937452 New energy: -10088.7417619983 LBFGS step = 0.000093745 Function value and RMS = -10088.7417619983 0.0000450917 after 18 LBFGS steps Proposed step size: 0.0001048196 New energy: -10088.7417620178 LBFGS step = 0.000104820 Function value and RMS = -10088.7417620178 0.0000527271 after 19 LBFGS steps Proposed step size: 0.0001113262 New energy: -10088.7417620383 LBFGS step = 0.000111326 Function value and RMS = -10088.7417620383 0.0000637186 after 20 LBFGS steps Proposed step size: 0.0000087957 New energy: -10088.7417620216 LBFGS step = 0.000008796 Function value and RMS = -10088.7417620216 0.0000434274 after 21 LBFGS steps Proposed step size: 0.0000418764 New energy: -10088.7417619806 LBFGS step = 0.000041876 Function value and RMS = -10088.7417619806 0.0000422677 after 22 LBFGS steps Proposed step size: 0.0000762671 New energy: -10088.7417620271 LBFGS step = 0.000076267 Function value and RMS = -10088.7417620271 0.0000621916 after 23 LBFGS steps Proposed step size: 0.0001198088 New energy: -10088.7417619964 LBFGS step = 0.000119809 Function value and RMS = -10088.7417619964 0.0000520602 after 24 LBFGS steps Proposed step size: 0.0001125303 New energy: -10088.7417620309 LBFGS step = 0.000112530 Function value and RMS = -10088.7417620309 0.0000530337 after 25 LBFGS steps Proposed step size: 0.0001320702 New energy: -10088.7417621166 LBFGS step = 0.000132070 Function value and RMS = -10088.7417621166 0.0000534028 after 26 LBFGS steps Proposed step size: 0.0000323653 New energy: -10088.7417620681 LBFGS step = 0.000032365 Function value and RMS = -10088.7417620681 0.0000473366 after 27 LBFGS steps Proposed step size: 0.0000450513 New energy: -10088.7417620653 LBFGS step = 0.000045051 Function value and RMS = -10088.7417620653 0.0000493222 after 28 LBFGS steps Proposed step size: 0.0000928488 New energy: -10088.7417621724 LBFGS step = 0.000092849 Function value and RMS = -10088.7417621724 0.0000781397 after 29 LBFGS steps Proposed step size: 0.0000537751 New energy: -10088.7417621510 LBFGS step = 0.000053775 Function value and RMS = -10088.7417621510 0.0000500713 after 30 LBFGS steps Proposed step size: 0.0001241726 New energy: -10088.7417620877 LBFGS step = 0.000124173 Function value and RMS = -10088.7417620877 0.0000491722 after 31 LBFGS steps Proposed step size: 0.0000960787 New energy: -10088.7417620812 LBFGS step = 0.000096079 Function value and RMS = -10088.7417620812 0.0000568316 after 32 LBFGS steps Proposed step size: 0.0002000604 New energy: -10088.7417621054 LBFGS step = 0.000200060 Function value and RMS = -10088.7417621054 0.0000844559 after 33 LBFGS steps Proposed step size: 0.0000617900 New energy: -10088.7417621482 LBFGS step = 0.000061790 Function value and RMS = -10088.7417621482 0.0000600282 after 34 LBFGS steps Proposed step size: 0.0000089145 New energy: -10088.7417620756 LBFGS step = 0.000008915 Function value and RMS = -10088.7417620756 0.0000462725 after 35 LBFGS steps Proposed step size: 0.0000259360 New energy: -10088.7417621091 LBFGS step = 0.000025936 Function value and RMS = -10088.7417621091 0.0000469752 after 36 LBFGS steps Proposed step size: 0.0001123106 New energy: -10088.7417622386 LBFGS step = 0.000112311 Function value and RMS = -10088.7417622386 0.0000838595 after 37 LBFGS steps Proposed step size: 0.0001039943 New energy: -10088.7417622339 LBFGS step = 0.000103994 Function value and RMS = -10088.7417622339 0.0000494462 after 38 LBFGS steps Proposed step size: 0.0001173748 New energy: -10088.7417622022 LBFGS step = 0.000117375 Function value and RMS = -10088.7417622022 0.0000398017 after 39 LBFGS steps Proposed step size: 0.0001060567 New energy: -10088.7417621017 LBFGS step = 0.000106057 Function value and RMS = -10088.7417621017 0.0000557790 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007655726 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000558 Beginning of optimization cycle 136. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87061 -7.79839 -7.94283 -10088.741766033694 -10088.741766040213 -10088.741762101650 Predicted gradient component = 0.0000032596 Function value and RMS = -7.7983880182 0.0005751120 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0372715153 ,factor on device: 0.0372715153 ,G norm: 0.0372715153 Proposed step size: 0.0037271515 D,D2,D3,E+,E-,E = -7.90972 -7.79835 -8.02109 -10088.741766032763 -10088.741766080260 -10088.741762101650 Predicted gradient component = 0.0000237487 New energy: -7.7983516872 LBFGS step = 0.000138917 Function value and RMS = -7.7983516872 0.0090178700 after 1 LBFGS steps Eigenvalue % change = 0.000465880 Proposed step size: 0.000129642 D,D2,D3,E+,E-,E = -7.90600 -7.79839 -8.01361 -10088.741766046733 -10088.741766062565 -10088.741762101650 Predicted gradient component = 0.0000079162 New energy: -7.7983882029 LBFGS step = 0.000129642 Function value and RMS = -7.7983882029 0.0001469925 after 2 LBFGS steps Eigenvalue % change = 0.000468246 Diagonal inverse Hessian elements = 0.0002154880 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798388 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798388 0.000000 0.500000 0.021708 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417621166 0.0000557790 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001042011 New energy: -10088.7417622264 LBFGS step = 0.000104201 Function value and RMS = -10088.7417622264 0.0000552415 after 1 LBFGS steps Proposed step size: 0.0000356372 New energy: -10088.7417621566 LBFGS step = 0.000035637 Function value and RMS = -10088.7417621566 0.0000438233 after 2 LBFGS steps Proposed step size: 0.0000467800 New energy: -10088.7417621771 LBFGS step = 0.000046780 Function value and RMS = -10088.7417621771 0.0000630535 after 3 LBFGS steps Proposed step size: 0.0000250841 New energy: -10088.7417621985 LBFGS step = 0.000025084 Function value and RMS = -10088.7417621985 0.0000478476 after 4 LBFGS steps Proposed step size: 0.0000468216 New energy: -10088.7417622721 LBFGS step = 0.000046822 Function value and RMS = -10088.7417622721 0.0000457732 after 5 LBFGS steps Proposed step size: 0.0001541128 New energy: -10088.7417621939 LBFGS step = 0.000154113 Function value and RMS = -10088.7417621939 0.0000764655 after 6 LBFGS steps Proposed step size: 0.0001189367 New energy: -10088.7417622367 LBFGS step = 0.000118937 Function value and RMS = -10088.7417622367 0.0000601181 after 7 LBFGS steps Proposed step size: 0.0000227267 New energy: -10088.7417622702 LBFGS step = 0.000022727 Function value and RMS = -10088.7417622702 0.0000442271 after 8 LBFGS steps Proposed step size: 0.0000858929 New energy: -10088.7417621640 LBFGS step = 0.000085893 Function value and RMS = -10088.7417621640 0.0000446580 after 9 LBFGS steps Proposed step size: 0.0000603718 New energy: -10088.7417622097 LBFGS step = 0.000060372 Function value and RMS = -10088.7417622097 0.0000765541 after 10 LBFGS steps Proposed step size: 0.0000322785 New energy: -10088.7417622656 LBFGS step = 0.000032278 Function value and RMS = -10088.7417622656 0.0000500970 after 11 LBFGS steps Proposed step size: 0.0000784533 New energy: -10088.7417622572 LBFGS step = 0.000078453 Function value and RMS = -10088.7417622572 0.0000400482 after 12 LBFGS steps Proposed step size: 0.0000579119 New energy: -10088.7417622358 LBFGS step = 0.000057912 Function value and RMS = -10088.7417622358 0.0000487739 after 13 LBFGS steps Proposed step size: 0.0001370229 New energy: -10088.7417623019 LBFGS step = 0.000137023 Function value and RMS = -10088.7417623019 0.0000542190 after 14 LBFGS steps Proposed step size: 0.0000933478 New energy: -10088.7417623475 LBFGS step = 0.000093348 Function value and RMS = -10088.7417623475 0.0000664896 after 15 LBFGS steps Proposed step size: 0.0000446452 New energy: -10088.7417622916 LBFGS step = 0.000044645 Function value and RMS = -10088.7417622916 0.0000442034 after 16 LBFGS steps Proposed step size: 0.0000304129 New energy: -10088.7417622805 LBFGS step = 0.000030413 Function value and RMS = -10088.7417622805 0.0000404272 after 17 LBFGS steps Proposed step size: 0.0000549723 New energy: -10088.7417623224 LBFGS step = 0.000054972 Function value and RMS = -10088.7417623224 0.0000513191 after 18 LBFGS steps Proposed step size: 0.0001161131 New energy: -10088.7417623196 LBFGS step = 0.000116113 Function value and RMS = -10088.7417623196 0.0000544197 after 19 LBFGS steps Proposed step size: 0.0000911236 New energy: -10088.7417623373 LBFGS step = 0.000091124 Function value and RMS = -10088.7417623373 0.0000494743 after 20 LBFGS steps Proposed step size: 0.0000881627 New energy: -10088.7417622851 LBFGS step = 0.000088163 Function value and RMS = -10088.7417622851 0.0000438673 after 21 LBFGS steps Proposed step size: 0.0000698944 New energy: -10088.7417623326 LBFGS step = 0.000069894 Function value and RMS = -10088.7417623326 0.0000454023 after 22 LBFGS steps Proposed step size: 0.0000968425 New energy: -10088.7417623643 LBFGS step = 0.000096843 Function value and RMS = -10088.7417623643 0.0000487066 after 23 LBFGS steps Proposed step size: 0.0000996604 New energy: -10088.7417623634 LBFGS step = 0.000099660 Function value and RMS = -10088.7417623634 0.0000637004 after 24 LBFGS steps Proposed step size: 0.0000208842 New energy: -10088.7417623773 LBFGS step = 0.000020884 Function value and RMS = -10088.7417623773 0.0000395689 after 25 LBFGS steps Proposed step size: 0.0000311485 New energy: -10088.7417624108 LBFGS step = 0.000031148 Function value and RMS = -10088.7417624108 0.0000403915 after 26 LBFGS steps Proposed step size: 0.0000633221 New energy: -10088.7417623810 LBFGS step = 0.000063322 Function value and RMS = -10088.7417623810 0.0000514120 after 27 LBFGS steps Proposed step size: 0.0001387278 New energy: -10088.7417624034 LBFGS step = 0.000138728 Function value and RMS = -10088.7417624034 0.0000824013 after 28 LBFGS steps Proposed step size: 0.0000429476 New energy: -10088.7417622972 LBFGS step = 0.000042948 Function value and RMS = -10088.7417622972 0.0000415448 after 29 LBFGS steps Proposed step size: 0.0000373015 New energy: -10088.7417623820 LBFGS step = 0.000037301 Function value and RMS = -10088.7417623820 0.0000408326 after 30 LBFGS steps Proposed step size: 0.0000628669 New energy: -10088.7417623745 LBFGS step = 0.000062867 Function value and RMS = -10088.7417623745 0.0000507162 after 31 LBFGS steps Proposed step size: 0.0001334462 New energy: -10088.7417624360 LBFGS step = 0.000133446 Function value and RMS = -10088.7417624360 0.0001130503 after 32 LBFGS steps Proposed step size: 0.0000311109 New energy: -10088.7417624565 LBFGS step = 0.000031111 Function value and RMS = -10088.7417624565 0.0000450954 after 33 LBFGS steps Proposed step size: 0.0000292751 New energy: -10088.7417624230 LBFGS step = 0.000029275 Function value and RMS = -10088.7417624230 0.0000352763 after 34 LBFGS steps Proposed step size: 0.0000528860 New energy: -10088.7417623987 LBFGS step = 0.000052886 Function value and RMS = -10088.7417623987 0.0000445949 after 35 LBFGS steps Proposed step size: 0.0000958709 New energy: -10088.7417624388 LBFGS step = 0.000095871 Function value and RMS = -10088.7417624388 0.0000545626 after 36 LBFGS steps Proposed step size: 0.0002109138 New energy: -10088.7417623661 LBFGS step = 0.000210914 Function value and RMS = -10088.7417623661 0.0001436891 after 37 LBFGS steps Proposed step size: 0.0000260532 New energy: -10088.7417624695 LBFGS step = 0.000026053 Function value and RMS = -10088.7417624695 0.0000378903 after 38 LBFGS steps Proposed step size: 0.0000029225 New energy: -10088.7417624630 LBFGS step = 0.000002922 Function value and RMS = -10088.7417624630 0.0000330468 after 39 LBFGS steps Proposed step size: 0.0000435548 New energy: -10088.7417624956 LBFGS step = 0.000043555 Function value and RMS = -10088.7417624956 0.0000436140 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014644545 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000436 Beginning of optimization cycle 137. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77189 -7.79840 -7.74537 -10088.741766326129 -10088.741766436957 -10088.741762495600 Predicted gradient component = 0.0000554137 Function value and RMS = -7.7984021054 0.0001854703 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0120198478 ,factor on device: 0.0120198478 ,G norm: 0.0120198478 Proposed step size: 0.0012019848 D,D2,D3,E+,E-,E = -7.81100 -7.79840 -7.82360 -10088.741766354069 -10088.741766448133 -10088.741762495600 Predicted gradient component = 0.0000470318 New energy: -7.7984020964 LBFGS step = 0.000014448 Function value and RMS = -7.7984020964 0.0004945134 after 1 LBFGS steps Eigenvalue % change = 0.000000114 Proposed step size: 0.000004564 D,D2,D3,E+,E-,E = -7.81007 -7.79840 -7.82174 -10088.741766359657 -10088.741766441613 -10088.741762495600 Predicted gradient component = 0.0000409782 New energy: -7.7984021944 LBFGS step = 0.000004564 Function value and RMS = -7.7984021944 0.0001997452 after 2 LBFGS steps Eigenvalue % change = 0.000001256 Diagonal inverse Hessian elements = 0.0002136348 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798402 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798402 -0.000000 0.500000 0.000348 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417624863 0.0000436140 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000871651 New energy: -10088.7417624788 LBFGS step = 0.000087165 Function value and RMS = -10088.7417624788 0.0000658917 after 1 LBFGS steps Proposed step size: 0.0001453075 New energy: -10088.7417624639 LBFGS step = 0.000145307 Function value and RMS = -10088.7417624639 0.0000559034 after 2 LBFGS steps Proposed step size: 0.0000310185 New energy: -10088.7417625170 LBFGS step = 0.000031019 Function value and RMS = -10088.7417625170 0.0000346503 after 3 LBFGS steps Proposed step size: 0.0000562648 New energy: -10088.7417624705 LBFGS step = 0.000056265 Function value and RMS = -10088.7417624705 0.0000455577 after 4 LBFGS steps Proposed step size: 0.0000564764 New energy: -10088.7417624509 LBFGS step = 0.000056476 Function value and RMS = -10088.7417624509 0.0000584336 after 5 LBFGS steps Proposed step size: 0.0000927573 New energy: -10088.7417625031 LBFGS step = 0.000092757 Function value and RMS = -10088.7417625031 0.0000461877 after 6 LBFGS steps Proposed step size: 0.0001289912 New energy: -10088.7417625068 LBFGS step = 0.000128991 Function value and RMS = -10088.7417625068 0.0000912064 after 7 LBFGS steps Proposed step size: 0.0000575457 New energy: -10088.7417625589 LBFGS step = 0.000057546 Function value and RMS = -10088.7417625589 0.0000436344 after 8 LBFGS steps Proposed step size: 0.0000278019 New energy: -10088.7417625403 LBFGS step = 0.000027802 Function value and RMS = -10088.7417625403 0.0000419421 after 9 LBFGS steps Proposed step size: 0.0000768994 New energy: -10088.7417625254 LBFGS step = 0.000076899 Function value and RMS = -10088.7417625254 0.0000466178 after 10 LBFGS steps Proposed step size: 0.0001574739 New energy: -10088.7417625748 LBFGS step = 0.000157474 Function value and RMS = -10088.7417625748 0.0001391884 after 11 LBFGS steps Proposed step size: 0.0000077974 New energy: -10088.7417625822 LBFGS step = 0.000007797 Function value and RMS = -10088.7417625822 0.0000472349 after 12 LBFGS steps Proposed step size: 0.0000303822 New energy: -10088.7417625431 LBFGS step = 0.000030382 Function value and RMS = -10088.7417625431 0.0000347678 after 13 LBFGS steps Proposed step size: 0.0000850759 New energy: -10088.7417625822 LBFGS step = 0.000085076 Function value and RMS = -10088.7417625822 0.0000472623 after 14 LBFGS steps Proposed step size: 0.0001018371 New energy: -10088.7417626008 LBFGS step = 0.000101837 Function value and RMS = -10088.7417626008 0.0000503723 after 15 LBFGS steps Proposed step size: 0.0002718928 New energy: -10088.7417625664 LBFGS step = 0.000271893 Function value and RMS = -10088.7417625664 0.0002237916 after 16 LBFGS steps Proposed step size: 0.0000715099 New energy: -10088.7417625990 LBFGS step = 0.000071510 Function value and RMS = -10088.7417625990 0.0000403525 after 17 LBFGS steps Proposed step size: 0.0000030119 New energy: -10088.7417625459 LBFGS step = 0.000003012 Function value and RMS = -10088.7417625459 0.0000315287 after 18 LBFGS steps Proposed step size: 0.0000546333 New energy: -10088.7417626036 LBFGS step = 0.000054633 Function value and RMS = -10088.7417626036 0.0000421785 after 19 LBFGS steps Proposed step size: 0.0000870985 New energy: -10088.7417626288 LBFGS step = 0.000087099 Function value and RMS = -10088.7417626288 0.0000622055 after 20 LBFGS steps Proposed step size: 0.0001875384 New energy: -10088.7417626660 LBFGS step = 0.000187538 Function value and RMS = -10088.7417626660 0.0000545156 after 21 LBFGS steps Proposed step size: 0.0000531803 New energy: -10088.7417627433 LBFGS step = 0.000053180 Function value and RMS = -10088.7417627433 0.0000370158 after 22 LBFGS steps Proposed step size: 0.0000731979 New energy: -10088.7417627247 LBFGS step = 0.000073198 Function value and RMS = -10088.7417627247 0.0000494200 after 23 LBFGS steps Proposed step size: 0.0000795717 New energy: -10088.7417625980 LBFGS step = 0.000079572 Function value and RMS = -10088.7417625980 0.0000756790 after 24 LBFGS steps Proposed step size: 0.0000568971 New energy: -10088.7417626390 LBFGS step = 0.000056897 Function value and RMS = -10088.7417626390 0.0000483202 after 25 LBFGS steps Proposed step size: 0.0000990901 New energy: -10088.7417626334 LBFGS step = 0.000099090 Function value and RMS = -10088.7417626334 0.0000422878 after 26 LBFGS steps Proposed step size: 0.0000763151 New energy: -10088.7417626828 LBFGS step = 0.000076315 Function value and RMS = -10088.7417626828 0.0000602789 after 27 LBFGS steps Proposed step size: 0.0000905021 New energy: -10088.7417626698 LBFGS step = 0.000090502 Function value and RMS = -10088.7417626698 0.0000517489 after 28 LBFGS steps Proposed step size: 0.0001469849 New energy: -10088.7417626837 LBFGS step = 0.000146985 Function value and RMS = -10088.7417626837 0.0000735461 after 29 LBFGS steps Proposed step size: 0.0000930858 New energy: -10088.7417626772 LBFGS step = 0.000093086 Function value and RMS = -10088.7417626772 0.0000547800 after 30 LBFGS steps Proposed step size: 0.0000077512 New energy: -10088.7417627564 LBFGS step = 0.000007751 Function value and RMS = -10088.7417627564 0.0000410102 after 31 LBFGS steps Proposed step size: 0.0000340814 New energy: -10088.7417626893 LBFGS step = 0.000034081 Function value and RMS = -10088.7417626893 0.0000438454 after 32 LBFGS steps Proposed step size: 0.0001186579 New energy: -10088.7417627499 LBFGS step = 0.000118658 Function value and RMS = -10088.7417627499 0.0001038351 after 33 LBFGS steps Proposed step size: 0.0000351976 New energy: -10088.7417626828 LBFGS step = 0.000035198 Function value and RMS = -10088.7417626828 0.0000504249 after 34 LBFGS steps Proposed step size: 0.0000936170 New energy: -10088.7417626875 LBFGS step = 0.000093617 Function value and RMS = -10088.7417626875 0.0000390214 after 35 LBFGS steps Proposed step size: 0.0000872101 New energy: -10088.7417626688 LBFGS step = 0.000087210 Function value and RMS = -10088.7417626688 0.0000464808 after 36 LBFGS steps Proposed step size: 0.0001444116 New energy: -10088.7417627359 LBFGS step = 0.000144412 Function value and RMS = -10088.7417627359 0.0000508116 after 37 LBFGS steps Proposed step size: 0.0002416139 New energy: -10088.7417626651 LBFGS step = 0.000241614 Function value and RMS = -10088.7417626651 0.0002561843 after 38 LBFGS steps Proposed step size: 0.0000657418 New energy: -10088.7417627964 LBFGS step = 0.000065742 Function value and RMS = -10088.7417627964 0.0000463007 after 39 LBFGS steps Proposed step size: 0.0000110255 New energy: -10088.7417627759 LBFGS step = 0.000011026 Function value and RMS = -10088.7417627759 0.0000329990 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006415645 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000330 Beginning of optimization cycle 138. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84360 -7.79830 -7.88889 -10088.741766676307 -10088.741766719148 -10088.741762775928 Predicted gradient component = 0.0000214204 Function value and RMS = -7.7983026829 0.0001518495 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0098409717 ,factor on device: 0.0098409717 ,G norm: 0.0098409717 Proposed step size: 0.0009840972 D,D2,D3,E+,E-,E = -7.82963 -7.79830 -7.86096 -10088.741766653024 -10088.741766728461 -10088.741762775928 Predicted gradient component = 0.0000377186 New energy: -7.7983026995 LBFGS step = 0.000009684 Function value and RMS = -7.7983026995 0.0003104232 after 1 LBFGS steps Eigenvalue % change = 0.000000213 Proposed step size: 0.000003473 D,D2,D3,E+,E-,E = -7.84826 -7.79830 -7.89821 -10088.741766680963 -10088.741766719148 -10088.741762775928 Predicted gradient component = 0.0000190921 New energy: -7.7983027477 LBFGS step = 0.000003473 Function value and RMS = -7.7983027477 0.0001892305 after 2 LBFGS steps Eigenvalue % change = 0.000000618 Diagonal inverse Hessian elements = 0.0002200461 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798303 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798303 -0.000000 0.500000 0.000371 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417627890 0.0000329990 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000367447 New energy: -10088.7417627256 LBFGS step = 0.000036745 Function value and RMS = -10088.7417627256 0.0000418347 after 1 LBFGS steps Proposed step size: 0.0001035136 New energy: -10088.7417627666 LBFGS step = 0.000103514 Function value and RMS = -10088.7417627666 0.0000626515 after 2 LBFGS steps Proposed step size: 0.0001684149 New energy: -10088.7417628421 LBFGS step = 0.000168415 Function value and RMS = -10088.7417628421 0.0000481669 after 3 LBFGS steps Proposed step size: 0.0001003820 New energy: -10088.7417628840 LBFGS step = 0.000100382 Function value and RMS = -10088.7417628840 0.0000541526 after 4 LBFGS steps Proposed step size: 0.0001188020 New energy: -10088.7417628169 LBFGS step = 0.000118802 Function value and RMS = -10088.7417628169 0.0000490159 after 5 LBFGS steps Proposed step size: 0.0000378248 New energy: -10088.7417628365 LBFGS step = 0.000037825 Function value and RMS = -10088.7417628365 0.0000479289 after 6 LBFGS steps Proposed step size: 0.0000658928 New energy: -10088.7417628122 LBFGS step = 0.000065893 Function value and RMS = -10088.7417628122 0.0000695771 after 7 LBFGS steps Proposed step size: 0.0000581761 New energy: -10088.7417628625 LBFGS step = 0.000058176 Function value and RMS = -10088.7417628625 0.0000540350 after 8 LBFGS steps Proposed step size: 0.0000321454 New energy: -10088.7417628253 LBFGS step = 0.000032145 Function value and RMS = -10088.7417628253 0.0000464144 after 9 LBFGS steps Proposed step size: 0.0001384465 New energy: -10088.7417628430 LBFGS step = 0.000138446 Function value and RMS = -10088.7417628430 0.0000744013 after 10 LBFGS steps Proposed step size: 0.0000901855 New energy: -10088.7417628765 LBFGS step = 0.000090186 Function value and RMS = -10088.7417628765 0.0000590138 after 11 LBFGS steps Proposed step size: 0.0000239204 New energy: -10088.7417628821 LBFGS step = 0.000023920 Function value and RMS = -10088.7417628821 0.0000447949 after 12 LBFGS steps Proposed step size: 0.0000935133 New energy: -10088.7417628681 LBFGS step = 0.000093513 Function value and RMS = -10088.7417628681 0.0000507575 after 13 LBFGS steps Proposed step size: 0.0000822159 New energy: -10088.7417628756 LBFGS step = 0.000082216 Function value and RMS = -10088.7417628756 0.0000801114 after 14 LBFGS steps Proposed step size: 0.0000243240 New energy: -10088.7417629380 LBFGS step = 0.000024324 Function value and RMS = -10088.7417629380 0.0000500709 after 15 LBFGS steps Proposed step size: 0.0000625056 New energy: -10088.7417629231 LBFGS step = 0.000062506 Function value and RMS = -10088.7417629231 0.0000400457 after 16 LBFGS steps Proposed step size: 0.0000498914 New energy: -10088.7417629091 LBFGS step = 0.000049891 Function value and RMS = -10088.7417629091 0.0000436556 after 17 LBFGS steps Proposed step size: 0.0002221654 New energy: -10088.7417629622 LBFGS step = 0.000222165 Function value and RMS = -10088.7417629622 0.0001554514 after 18 LBFGS steps Proposed step size: 0.0000088217 New energy: -10088.7417629519 LBFGS step = 0.000008822 Function value and RMS = -10088.7417629519 0.0000382449 after 19 LBFGS steps Proposed step size: 0.0000041789 New energy: -10088.7417629445 LBFGS step = 0.000004179 Function value and RMS = -10088.7417629445 0.0000330828 after 20 LBFGS steps Proposed step size: 0.0000610420 New energy: -10088.7417629715 LBFGS step = 0.000061042 Function value and RMS = -10088.7417629715 0.0000408881 after 21 LBFGS steps Proposed step size: 0.0001126818 New energy: -10088.7417629389 LBFGS step = 0.000112682 Function value and RMS = -10088.7417629389 0.0001044575 after 22 LBFGS steps Proposed step size: 0.0000744927 New energy: -10088.7417629194 LBFGS step = 0.000074493 Function value and RMS = -10088.7417629194 0.0000466959 after 23 LBFGS steps Proposed step size: 0.0000752627 New energy: -10088.7417630488 LBFGS step = 0.000075263 Function value and RMS = -10088.7417630488 0.0000348562 after 24 LBFGS steps Proposed step size: 0.0000801763 New energy: -10088.7417630395 LBFGS step = 0.000080176 Function value and RMS = -10088.7417630395 0.0000417582 after 25 LBFGS steps Proposed step size: 0.0001216834 New energy: -10088.7417630004 LBFGS step = 0.000121683 Function value and RMS = -10088.7417630004 0.0000726242 after 26 LBFGS steps Proposed step size: 0.0001156358 New energy: -10088.7417630050 LBFGS step = 0.000115636 Function value and RMS = -10088.7417630050 0.0000448528 after 27 LBFGS steps Proposed step size: 0.0000249494 New energy: -10088.7417630069 LBFGS step = 0.000024949 Function value and RMS = -10088.7417630069 0.0000345729 after 28 LBFGS steps Proposed step size: 0.0000472474 New energy: -10088.7417630162 LBFGS step = 0.000047247 Function value and RMS = -10088.7417630162 0.0000608531 after 29 LBFGS steps Proposed step size: 0.0000601676 New energy: -10088.7417630134 LBFGS step = 0.000060168 Function value and RMS = -10088.7417630134 0.0000600368 after 30 LBFGS steps Proposed step size: 0.0000335417 New energy: -10088.7417630032 LBFGS step = 0.000033542 Function value and RMS = -10088.7417630032 0.0000415868 after 31 LBFGS steps Proposed step size: 0.0001326476 New energy: -10088.7417630050 LBFGS step = 0.000132648 Function value and RMS = -10088.7417630050 0.0000414993 after 32 LBFGS steps Proposed step size: 0.0000678211 New energy: -10088.7417630022 LBFGS step = 0.000067821 Function value and RMS = -10088.7417630022 0.0000552898 after 33 LBFGS steps Proposed step size: 0.0000838456 New energy: -10088.7417630693 LBFGS step = 0.000083846 Function value and RMS = -10088.7417630693 0.0000501095 after 34 LBFGS steps Proposed step size: 0.0001846353 New energy: -10088.7417630265 LBFGS step = 0.000184635 Function value and RMS = -10088.7417630265 0.0001481243 after 35 LBFGS steps Proposed step size: 0.0000094142 New energy: -10088.7417630386 LBFGS step = 0.000009414 Function value and RMS = -10088.7417630386 0.0000399968 after 36 LBFGS steps Proposed step size: 0.0000097896 New energy: -10088.7417630395 LBFGS step = 0.000009790 Function value and RMS = -10088.7417630395 0.0000310550 after 37 LBFGS steps Proposed step size: 0.0000517411 New energy: -10088.7417630469 LBFGS step = 0.000051741 Function value and RMS = -10088.7417630469 0.0000405195 after 38 LBFGS steps Proposed step size: 0.0000962144 New energy: -10088.7417630795 LBFGS step = 0.000096214 Function value and RMS = -10088.7417630795 0.0000668323 after 39 LBFGS steps Proposed step size: 0.0001252896 New energy: -10088.7417630069 LBFGS step = 0.000125290 Function value and RMS = -10088.7417630069 0.0000429538 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008348475 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000430 Beginning of optimization cycle 139. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83615 -7.79810 -7.87419 -10088.741766924039 -10088.741766925901 -10088.741763006896 Predicted gradient component = 0.0000009313 Function value and RMS = -7.7981023767 0.0003075026 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0199284465 ,factor on device: 0.0199284465 ,G norm: 0.0199284465 Proposed step size: 0.0019928447 D,D2,D3,E+,E-,E = -7.79517 -7.79810 -7.79224 -10088.741766884923 -10088.741766924039 -10088.741763006896 Predicted gradient component = 0.0000195578 New energy: -7.7980999176 LBFGS step = 0.000039714 Function value and RMS = -7.7980999176 0.0024043836 after 1 LBFGS steps Eigenvalue % change = 0.000031535 Proposed step size: 0.000034375 D,D2,D3,E+,E-,E = -7.81100 -7.79810 -7.82390 -10088.741766890511 -10088.741766934283 -10088.741763006896 Predicted gradient component = 0.0000218861 New energy: -7.7981024293 LBFGS step = 0.000034375 Function value and RMS = -7.7981024293 0.0001053179 after 2 LBFGS steps Eigenvalue % change = 0.000032209 Diagonal inverse Hessian elements = 0.0002138561 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798102 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798102 -0.000000 0.500000 0.000413 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417629864 0.0000429538 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001081320 New energy: -10088.7417630590 LBFGS step = 0.000108132 Function value and RMS = -10088.7417630590 0.0000397223 after 1 LBFGS steps Proposed step size: 0.0001216509 New energy: -10088.7417630376 LBFGS step = 0.000121651 Function value and RMS = -10088.7417630376 0.0000552291 after 2 LBFGS steps Proposed step size: 0.0000257955 New energy: -10088.7417631112 LBFGS step = 0.000025796 Function value and RMS = -10088.7417631112 0.0000422755 after 3 LBFGS steps Proposed step size: 0.0000346647 New energy: -10088.7417631485 LBFGS step = 0.000034665 Function value and RMS = -10088.7417631485 0.0000411056 after 4 LBFGS steps Proposed step size: 0.0000766094 New energy: -10088.7417631187 LBFGS step = 0.000076609 Function value and RMS = -10088.7417631187 0.0000620514 after 5 LBFGS steps Proposed step size: 0.0000942968 New energy: -10088.7417631075 LBFGS step = 0.000094297 Function value and RMS = -10088.7417631075 0.0000464965 after 6 LBFGS steps Proposed step size: 0.0001079852 New energy: -10088.7417631056 LBFGS step = 0.000107985 Function value and RMS = -10088.7417631056 0.0000425220 after 7 LBFGS steps Proposed step size: 0.0001381547 New energy: -10088.7417632090 LBFGS step = 0.000138155 Function value and RMS = -10088.7417632090 0.0000520413 after 8 LBFGS steps Proposed step size: 0.0000864754 New energy: -10088.7417631065 LBFGS step = 0.000086475 Function value and RMS = -10088.7417631065 0.0000511341 after 9 LBFGS steps Proposed step size: 0.0000705687 New energy: -10088.7417632099 LBFGS step = 0.000070569 Function value and RMS = -10088.7417632099 0.0000468887 after 10 LBFGS steps Proposed step size: 0.0000509888 New energy: -10088.7417632202 LBFGS step = 0.000050989 Function value and RMS = -10088.7417632202 0.0000478895 after 11 LBFGS steps Proposed step size: 0.0000506720 New energy: -10088.7417631736 LBFGS step = 0.000050672 Function value and RMS = -10088.7417631736 0.0000495586 after 12 LBFGS steps Proposed step size: 0.0000902728 New energy: -10088.7417631401 LBFGS step = 0.000090273 Function value and RMS = -10088.7417631401 0.0000460913 after 13 LBFGS steps Proposed step size: 0.0001257225 New energy: -10088.7417631065 LBFGS step = 0.000125723 Function value and RMS = -10088.7417631065 0.0000524809 after 14 LBFGS steps Proposed step size: 0.0001610488 New energy: -10088.7417631280 LBFGS step = 0.000161049 Function value and RMS = -10088.7417631280 0.0000577359 after 15 LBFGS steps Proposed step size: 0.0000631276 New energy: -10088.7417631615 LBFGS step = 0.000063128 Function value and RMS = -10088.7417631615 0.0000427659 after 16 LBFGS steps Proposed step size: 0.0000676652 New energy: -10088.7417632891 LBFGS step = 0.000067665 Function value and RMS = -10088.7417632891 0.0000444818 after 17 LBFGS steps Proposed step size: 0.0000825044 New energy: -10088.7417631950 LBFGS step = 0.000082504 Function value and RMS = -10088.7417631950 0.0000716791 after 18 LBFGS steps Proposed step size: 0.0000543045 New energy: -10088.7417631820 LBFGS step = 0.000054305 Function value and RMS = -10088.7417631820 0.0000434686 after 19 LBFGS steps Proposed step size: 0.0000881762 New energy: -10088.7417632546 LBFGS step = 0.000088176 Function value and RMS = -10088.7417632546 0.0000408185 after 20 LBFGS steps Proposed step size: 0.0000861507 New energy: -10088.7417632230 LBFGS step = 0.000086151 Function value and RMS = -10088.7417632230 0.0000562268 after 21 LBFGS steps Proposed step size: 0.0001096183 New energy: -10088.7417631950 LBFGS step = 0.000109618 Function value and RMS = -10088.7417631950 0.0000463197 after 22 LBFGS steps Proposed step size: 0.0001184096 New energy: -10088.7417632574 LBFGS step = 0.000118410 Function value and RMS = -10088.7417632574 0.0000529061 after 23 LBFGS steps Proposed step size: 0.0001169281 New energy: -10088.7417633059 LBFGS step = 0.000116928 Function value and RMS = -10088.7417633059 0.0000570970 after 24 LBFGS steps Proposed step size: 0.0000231310 New energy: -10088.7417632975 LBFGS step = 0.000023131 Function value and RMS = -10088.7417632975 0.0000432951 after 25 LBFGS steps Proposed step size: 0.0000549845 New energy: -10088.7417632984 LBFGS step = 0.000054984 Function value and RMS = -10088.7417632984 0.0000475143 after 26 LBFGS steps Proposed step size: 0.0000927884 New energy: -10088.7417632407 LBFGS step = 0.000092788 Function value and RMS = -10088.7417632407 0.0000723130 after 27 LBFGS steps Proposed step size: 0.0000534560 New energy: -10088.7417632528 LBFGS step = 0.000053456 Function value and RMS = -10088.7417632528 0.0000452683 after 28 LBFGS steps Proposed step size: 0.0001254639 New energy: -10088.7417633226 LBFGS step = 0.000125464 Function value and RMS = -10088.7417633226 0.0000392284 after 29 LBFGS steps Proposed step size: 0.0000709053 New energy: -10088.7417632937 LBFGS step = 0.000070905 Function value and RMS = -10088.7417632937 0.0000454653 after 30 LBFGS steps Proposed step size: 0.0001781511 New energy: -10088.7417633059 LBFGS step = 0.000178151 Function value and RMS = -10088.7417633059 0.0000817006 after 31 LBFGS steps Proposed step size: 0.0000406650 New energy: -10088.7417633319 LBFGS step = 0.000040665 Function value and RMS = -10088.7417633319 0.0000494805 after 32 LBFGS steps Proposed step size: 0.0000101418 New energy: -10088.7417633384 LBFGS step = 0.000010142 Function value and RMS = -10088.7417633384 0.0000411008 after 33 LBFGS steps Proposed step size: 0.0000349783 New energy: -10088.7417632770 LBFGS step = 0.000034978 Function value and RMS = -10088.7417632770 0.0000449583 after 34 LBFGS steps Proposed step size: 0.0001312120 New energy: -10088.7417633524 LBFGS step = 0.000131212 Function value and RMS = -10088.7417633524 0.0000904134 after 35 LBFGS steps Proposed step size: 0.0000806063 New energy: -10088.7417633291 LBFGS step = 0.000080606 Function value and RMS = -10088.7417633291 0.0000495600 after 36 LBFGS steps Proposed step size: 0.0001215677 New energy: -10088.7417633384 LBFGS step = 0.000121568 Function value and RMS = -10088.7417633384 0.0000387236 after 37 LBFGS steps Proposed step size: 0.0000921471 New energy: -10088.7417633487 LBFGS step = 0.000092147 Function value and RMS = -10088.7417633487 0.0000470269 after 38 LBFGS steps Proposed step size: 0.0001785158 New energy: -10088.7417633832 LBFGS step = 0.000178516 Function value and RMS = -10088.7417633832 0.0000987595 after 39 LBFGS steps Proposed step size: 0.0000447740 New energy: -10088.7417633738 LBFGS step = 0.000044774 Function value and RMS = -10088.7417633738 0.0000442750 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003823061 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000443 Beginning of optimization cycle 140. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75233 -7.79798 -7.70668 -10088.741767240688 -10088.741767259315 -10088.741763373837 Predicted gradient component = 0.0000093132 Function value and RMS = -7.7979791762 0.0002279180 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0147707722 ,factor on device: 0.0147707722 ,G norm: 0.0147707722 Proposed step size: 0.0014770772 D,D2,D3,E+,E-,E = -7.72905 -7.79798 -7.66011 -10088.741767238826 -10088.741767237894 -10088.741763373837 Predicted gradient component = -0.0000004657 New energy: -7.7979786005 LBFGS step = 0.000021818 Function value and RMS = -7.7979786005 0.0011970135 after 1 LBFGS steps Eigenvalue % change = 0.000007383 Proposed step size: 0.000017225 D,D2,D3,E+,E-,E = -7.75885 -7.79798 -7.71972 -10088.741767250001 -10088.741767256521 -10088.741763373837 Predicted gradient component = 0.0000032596 New energy: -7.7979791999 LBFGS step = 0.000017225 Function value and RMS = -7.7979791999 0.0001021384 after 2 LBFGS steps Eigenvalue % change = 0.000007687 Diagonal inverse Hessian elements = 0.0002161426 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797979 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797979 -0.000000 0.500000 0.000132 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417633384 0.0000442750 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000068713 New energy: -10088.7417634549 LBFGS step = 0.000006871 Function value and RMS = -10088.7417634549 0.0000387074 after 1 LBFGS steps Proposed step size: 0.0000418102 New energy: -10088.7417633841 LBFGS step = 0.000041810 Function value and RMS = -10088.7417633841 0.0000473212 after 2 LBFGS steps Proposed step size: 0.0001352629 New energy: -10088.7417634232 LBFGS step = 0.000135263 Function value and RMS = -10088.7417634232 0.0000951885 after 3 LBFGS steps Proposed step size: 0.0000910926 New energy: -10088.7417634502 LBFGS step = 0.000091093 Function value and RMS = -10088.7417634502 0.0000461925 after 4 LBFGS steps Proposed step size: 0.0001003359 New energy: -10088.7417634455 LBFGS step = 0.000100336 Function value and RMS = -10088.7417634455 0.0000375130 after 5 LBFGS steps Proposed step size: 0.0001087557 New energy: -10088.7417634036 LBFGS step = 0.000108756 Function value and RMS = -10088.7417634036 0.0000483630 after 6 LBFGS steps Proposed step size: 0.0001591677 New energy: -10088.7417634549 LBFGS step = 0.000159168 Function value and RMS = -10088.7417634549 0.0000856879 after 7 LBFGS steps Proposed step size: 0.0000950004 New energy: -10088.7417634241 LBFGS step = 0.000095000 Function value and RMS = -10088.7417634241 0.0000482778 after 8 LBFGS steps Proposed step size: 0.0000276841 New energy: -10088.7417634642 LBFGS step = 0.000027684 Function value and RMS = -10088.7417634642 0.0000370732 after 9 LBFGS steps Proposed step size: 0.0000420068 New energy: -10088.7417634195 LBFGS step = 0.000042007 Function value and RMS = -10088.7417634195 0.0000516154 after 10 LBFGS steps Proposed step size: 0.0000886296 New energy: -10088.7417634390 LBFGS step = 0.000088630 Function value and RMS = -10088.7417634390 0.0000627693 after 11 LBFGS steps Proposed step size: 0.0000832159 New energy: -10088.7417634847 LBFGS step = 0.000083216 Function value and RMS = -10088.7417634847 0.0000458396 after 12 LBFGS steps Proposed step size: 0.0001888046 New energy: -10088.7417635126 LBFGS step = 0.000188805 Function value and RMS = -10088.7417635126 0.0000557750 after 13 LBFGS steps Proposed step size: 0.0001086332 New energy: -10088.7417633962 LBFGS step = 0.000108633 Function value and RMS = -10088.7417633962 0.0000611895 after 14 LBFGS steps Proposed step size: 0.0000203550 New energy: -10088.7417635536 LBFGS step = 0.000020355 Function value and RMS = -10088.7417635536 0.0000466926 after 15 LBFGS steps Proposed step size: 0.0001096833 New energy: -10088.7417634958 LBFGS step = 0.000109683 Function value and RMS = -10088.7417634958 0.0000464302 after 16 LBFGS steps Proposed step size: 0.0000927788 New energy: -10088.7417634884 LBFGS step = 0.000092779 Function value and RMS = -10088.7417634884 0.0000769475 after 17 LBFGS steps Proposed step size: 0.0000334160 New energy: -10088.7417634744 LBFGS step = 0.000033416 Function value and RMS = -10088.7417634744 0.0000506749 after 18 LBFGS steps Proposed step size: 0.0001336065 New energy: -10088.7417634986 LBFGS step = 0.000133607 Function value and RMS = -10088.7417634986 0.0000395350 after 19 LBFGS steps Proposed step size: 0.0000884327 New energy: -10088.7417634418 LBFGS step = 0.000088433 Function value and RMS = -10088.7417634418 0.0000452473 after 20 LBFGS steps Proposed step size: 0.0002532798 New energy: -10088.7417635089 LBFGS step = 0.000253280 Function value and RMS = -10088.7417635089 0.0001443249 after 21 LBFGS steps Proposed step size: 0.0000034086 New energy: -10088.7417634744 LBFGS step = 0.000003409 Function value and RMS = -10088.7417634744 0.0000388003 after 22 LBFGS steps Proposed step size: 0.0000066353 New energy: -10088.7417635564 LBFGS step = 0.000006635 Function value and RMS = -10088.7417635564 0.0000314175 after 23 LBFGS steps Proposed step size: 0.0000445129 New energy: -10088.7417634958 LBFGS step = 0.000044513 Function value and RMS = -10088.7417634958 0.0000412157 after 24 LBFGS steps Proposed step size: 0.0000991805 New energy: -10088.7417635499 LBFGS step = 0.000099180 Function value and RMS = -10088.7417635499 0.0000652533 after 25 LBFGS steps Proposed step size: 0.0001670821 New energy: -10088.7417635676 LBFGS step = 0.000167082 Function value and RMS = -10088.7417635676 0.0000480423 after 26 LBFGS steps Proposed step size: 0.0000742286 New energy: -10088.7417635703 LBFGS step = 0.000074229 Function value and RMS = -10088.7417635703 0.0000346196 after 27 LBFGS steps Proposed step size: 0.0001243979 New energy: -10088.7417636095 LBFGS step = 0.000124398 Function value and RMS = -10088.7417636095 0.0000510224 after 28 LBFGS steps Proposed step size: 0.0000792658 New energy: -10088.7417636309 LBFGS step = 0.000079266 Function value and RMS = -10088.7417636309 0.0000692412 after 29 LBFGS steps Proposed step size: 0.0000335762 New energy: -10088.7417635582 LBFGS step = 0.000033576 Function value and RMS = -10088.7417635582 0.0000470080 after 30 LBFGS steps Proposed step size: 0.0000935414 New energy: -10088.7417635955 LBFGS step = 0.000093541 Function value and RMS = -10088.7417635955 0.0000425698 after 31 LBFGS steps Proposed step size: 0.0000543108 New energy: -10088.7417636365 LBFGS step = 0.000054311 Function value and RMS = -10088.7417636365 0.0000548477 after 32 LBFGS steps Proposed step size: 0.0000521040 New energy: -10088.7417635778 LBFGS step = 0.000052104 Function value and RMS = -10088.7417635778 0.0000471040 after 33 LBFGS steps Proposed step size: 0.0001962655 New energy: -10088.7417636849 LBFGS step = 0.000196265 Function value and RMS = -10088.7417636849 0.0001032628 after 34 LBFGS steps Proposed step size: 0.0000564857 New energy: -10088.7417636812 LBFGS step = 0.000056486 Function value and RMS = -10088.7417636812 0.0000455172 after 35 LBFGS steps Proposed step size: 0.0000172295 New energy: -10088.7417636337 LBFGS step = 0.000017230 Function value and RMS = -10088.7417636337 0.0000341916 after 36 LBFGS steps Proposed step size: 0.0000332166 New energy: -10088.7417635452 LBFGS step = 0.000033217 Function value and RMS = -10088.7417635452 0.0000380344 after 37 LBFGS steps Proposed step size: 0.0001356263 New energy: -10088.7417636588 LBFGS step = 0.000135626 Function value and RMS = -10088.7417636588 0.0000978528 after 38 LBFGS steps Proposed step size: 0.0000130348 New energy: -10088.7417636570 LBFGS step = 0.000013035 Function value and RMS = -10088.7417636570 0.0000398127 after 39 LBFGS steps Proposed step size: 0.0000543368 New energy: -10088.7417636644 LBFGS step = 0.000054337 Function value and RMS = -10088.7417636644 0.0000287898 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004839094 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000288 Beginning of optimization cycle 141. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77468 -7.79793 -7.75143 -10088.741767534986 -10088.741767568514 -10088.741763664410 Predicted gradient component = 0.0000167638 Function value and RMS = -7.7979331818 0.0001146098 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0074275627 ,factor on device: 0.0074275627 ,G norm: 0.0074275627 Proposed step size: 0.0007427563 D,D2,D3,E+,E-,E = -7.77375 -7.79793 -7.74957 -10088.741767500527 -10088.741767602041 -10088.741763664410 Predicted gradient component = 0.0000507571 New energy: -7.7979332220 LBFGS step = 0.000005517 Function value and RMS = -7.7979332220 0.0001644488 after 1 LBFGS steps Eigenvalue % change = 0.000000515 Diagonal inverse Hessian elements = 0.0002531192 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.797933 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797933 0.000000 0.500000 0.000658 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417636439 0.0000287898 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000933854 New energy: -10088.7417635741 LBFGS step = 0.000093385 Function value and RMS = -10088.7417635741 0.0000398561 after 1 LBFGS steps Proposed step size: 0.0000986949 New energy: -10088.7417637156 LBFGS step = 0.000098695 Function value and RMS = -10088.7417637156 0.0000445023 after 2 LBFGS steps Proposed step size: 0.0002413559 New energy: -10088.7417636039 LBFGS step = 0.000241356 Function value and RMS = -10088.7417636039 0.0001706441 after 3 LBFGS steps Proposed step size: 0.0000437663 New energy: -10088.7417636393 LBFGS step = 0.000043766 Function value and RMS = -10088.7417636393 0.0000408659 after 4 LBFGS steps Proposed step size: 0.0000137446 New energy: -10088.7417636570 LBFGS step = 0.000013745 Function value and RMS = -10088.7417636570 0.0000278324 after 5 LBFGS steps Proposed step size: 0.0000379866 New energy: -10088.7417637007 LBFGS step = 0.000037987 Function value and RMS = -10088.7417637007 0.0000385748 after 6 LBFGS steps Proposed step size: 0.0000925315 New energy: -10088.7417637035 LBFGS step = 0.000092532 Function value and RMS = -10088.7417637035 0.0000447184 after 7 LBFGS steps Proposed step size: 0.0003068559 New energy: -10088.7417636327 LBFGS step = 0.000306856 Function value and RMS = -10088.7417636327 0.0001767227 after 8 LBFGS steps Proposed step size: 0.0000551120 New energy: -10088.7417636681 LBFGS step = 0.000055112 Function value and RMS = -10088.7417636681 0.0000331700 after 9 LBFGS steps Proposed step size: 0.0000123221 New energy: -10088.7417636588 LBFGS step = 0.000012322 Function value and RMS = -10088.7417636588 0.0000284200 after 10 LBFGS steps Proposed step size: 0.0000740441 New energy: -10088.7417636989 LBFGS step = 0.000074044 Function value and RMS = -10088.7417636989 0.0000365993 after 11 LBFGS steps Proposed step size: 0.0001025539 New energy: -10088.7417636812 LBFGS step = 0.000102554 Function value and RMS = -10088.7417636812 0.0000836364 after 12 LBFGS steps Proposed step size: 0.0000828216 New energy: -10088.7417637594 LBFGS step = 0.000082822 Function value and RMS = -10088.7417637594 0.0000401004 after 13 LBFGS steps Proposed step size: 0.0000557946 New energy: -10088.7417637110 LBFGS step = 0.000055795 Function value and RMS = -10088.7417637110 0.0000316290 after 14 LBFGS steps Proposed step size: 0.0000647733 New energy: -10088.7417637045 LBFGS step = 0.000064773 Function value and RMS = -10088.7417637045 0.0000406865 after 15 LBFGS steps Proposed step size: 0.0001312667 New energy: -10088.7417638348 LBFGS step = 0.000131267 Function value and RMS = -10088.7417638348 0.0000900420 after 16 LBFGS steps Proposed step size: 0.0000523780 New energy: -10088.7417637119 LBFGS step = 0.000052378 Function value and RMS = -10088.7417637119 0.0000451956 after 17 LBFGS steps Proposed step size: 0.0000530001 New energy: -10088.7417637426 LBFGS step = 0.000053000 Function value and RMS = -10088.7417637426 0.0000359124 after 18 LBFGS steps Proposed step size: 0.0000676373 New energy: -10088.7417637501 LBFGS step = 0.000067637 Function value and RMS = -10088.7417637501 0.0000408594 after 19 LBFGS steps Proposed step size: 0.0001200587 New energy: -10088.7417636914 LBFGS step = 0.000120059 Function value and RMS = -10088.7417636914 0.0000689769 after 20 LBFGS steps Proposed step size: 0.0001314581 New energy: -10088.7417638823 LBFGS step = 0.000131458 Function value and RMS = -10088.7417638823 0.0000427750 after 21 LBFGS steps Proposed step size: 0.0000363732 New energy: -10088.7417638423 LBFGS step = 0.000036373 Function value and RMS = -10088.7417638423 0.0000330755 after 22 LBFGS steps Proposed step size: 0.0000677602 New energy: -10088.7417638078 LBFGS step = 0.000067760 Function value and RMS = -10088.7417638078 0.0000557148 after 23 LBFGS steps Proposed step size: 0.0000558243 New energy: -10088.7417637315 LBFGS step = 0.000055824 Function value and RMS = -10088.7417637315 0.0000513746 after 24 LBFGS steps Proposed step size: 0.0000462808 New energy: -10088.7417638451 LBFGS step = 0.000046281 Function value and RMS = -10088.7417638451 0.0000439377 after 25 LBFGS steps Proposed step size: 0.0001534687 New energy: -10088.7417637985 LBFGS step = 0.000153469 Function value and RMS = -10088.7417637985 0.0000627469 after 26 LBFGS steps Proposed step size: 0.0000991062 New energy: -10088.7417638199 LBFGS step = 0.000099106 Function value and RMS = -10088.7417638199 0.0000711094 after 27 LBFGS steps Proposed step size: 0.0000067561 New energy: -10088.7417638125 LBFGS step = 0.000006756 Function value and RMS = -10088.7417638125 0.0000407038 after 28 LBFGS steps Proposed step size: 0.0000391777 New energy: -10088.7417638097 LBFGS step = 0.000039178 Function value and RMS = -10088.7417638097 0.0000333330 after 29 LBFGS steps Proposed step size: 0.0000677639 New energy: -10088.7417638013 LBFGS step = 0.000067764 Function value and RMS = -10088.7417638013 0.0000408508 after 30 LBFGS steps Proposed step size: 0.0001347408 New energy: -10088.7417638488 LBFGS step = 0.000134741 Function value and RMS = -10088.7417638488 0.0000508474 after 31 LBFGS steps Proposed step size: 0.0003253273 New energy: -10088.7417638600 LBFGS step = 0.000325327 Function value and RMS = -10088.7417638600 0.0002017879 after 32 LBFGS steps Proposed step size: 0.0001181133 New energy: -10088.7417638907 LBFGS step = 0.000118113 Function value and RMS = -10088.7417638907 0.0000334735 after 33 LBFGS steps Proposed step size: 0.0000023411 New energy: -10088.7417638665 LBFGS step = 0.000002341 Function value and RMS = -10088.7417638665 0.0000282940 after 34 LBFGS steps Proposed step size: 0.0000544055 New energy: -10088.7417638740 LBFGS step = 0.000054406 Function value and RMS = -10088.7417638740 0.0000370026 after 35 LBFGS steps Proposed step size: 0.0000964445 New energy: -10088.7417638442 LBFGS step = 0.000096444 Function value and RMS = -10088.7417638442 0.0000667869 after 36 LBFGS steps Proposed step size: 0.0001194781 New energy: -10088.7417639103 LBFGS step = 0.000119478 Function value and RMS = -10088.7417639103 0.0000421692 after 37 LBFGS steps Proposed step size: 0.0000756839 New energy: -10088.7417638423 LBFGS step = 0.000075684 Function value and RMS = -10088.7417638423 0.0000334223 after 38 LBFGS steps Proposed step size: 0.0001156674 New energy: -10088.7417638348 LBFGS step = 0.000115667 Function value and RMS = -10088.7417638348 0.0000577570 after 39 LBFGS steps Proposed step size: 0.0000547952 New energy: -10088.7417639177 LBFGS step = 0.000054795 Function value and RMS = -10088.7417639177 0.0000493070 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004681262 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000493 Beginning of optimization cycle 142. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73650 -7.79789 -7.67510 -10088.741767778061 -10088.741767793894 -10088.741763917729 Predicted gradient component = 0.0000079162 Function value and RMS = -7.7978905050 0.0001640430 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0106311991 ,factor on device: 0.0106311991 ,G norm: 0.0106311991 Proposed step size: 0.0010631199 D,D2,D3,E+,E-,E = -7.75047 -7.79789 -7.70304 -10088.741767776199 -10088.741767809726 -10088.741763917729 Predicted gradient component = 0.0000167638 New energy: -7.7978904019 LBFGS step = 0.000011302 Function value and RMS = -7.7978904019 0.0005433886 after 1 LBFGS steps Eigenvalue % change = 0.000001322 Proposed step size: 0.000007445 D,D2,D3,E+,E-,E = -7.72532 -7.79789 -7.65275 -10088.741767781787 -10088.741767778993 -10088.741763917729 Predicted gradient component = -0.0000013970 New energy: -7.7978905222 LBFGS step = 0.000007445 Function value and RMS = -7.7978905222 0.0000910664 after 2 LBFGS steps Eigenvalue % change = 0.000001542 Diagonal inverse Hessian elements = 0.0002181742 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797891 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.797891 0.000000 0.500000 0.000855 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417639187 0.0000493070 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000465246 New energy: -10088.7417638544 LBFGS step = 0.000046525 Function value and RMS = -10088.7417638544 0.0000438649 after 1 LBFGS steps Proposed step size: 0.0001159661 New energy: -10088.7417638525 LBFGS step = 0.000115966 Function value and RMS = -10088.7417638525 0.0000567187 after 2 LBFGS steps Proposed step size: 0.0001087273 New energy: -10088.7417639140 LBFGS step = 0.000108727 Function value and RMS = -10088.7417639140 0.0000669059 after 3 LBFGS steps Proposed step size: 0.0000228667 New energy: -10088.7417639531 LBFGS step = 0.000022867 Function value and RMS = -10088.7417639531 0.0000422384 after 4 LBFGS steps Proposed step size: 0.0000820232 New energy: -10088.7417639177 LBFGS step = 0.000082023 Function value and RMS = -10088.7417639177 0.0000377628 after 5 LBFGS steps Proposed step size: 0.0000722284 New energy: -10088.7417638972 LBFGS step = 0.000072228 Function value and RMS = -10088.7417638972 0.0000439297 after 6 LBFGS steps Proposed step size: 0.0002162267 New energy: -10088.7417639466 LBFGS step = 0.000216227 Function value and RMS = -10088.7417639466 0.0000841965 after 7 LBFGS steps Proposed step size: 0.0000716406 New energy: -10088.7417639308 LBFGS step = 0.000071641 Function value and RMS = -10088.7417639308 0.0000451772 after 8 LBFGS steps Proposed step size: 0.0000135267 New energy: -10088.7417639457 LBFGS step = 0.000013527 Function value and RMS = -10088.7417639457 0.0000390088 after 9 LBFGS steps Proposed step size: 0.0000578167 New energy: -10088.7417638954 LBFGS step = 0.000057817 Function value and RMS = -10088.7417638954 0.0000461159 after 10 LBFGS steps Proposed step size: 0.0001261791 New energy: -10088.7417639159 LBFGS step = 0.000126179 Function value and RMS = -10088.7417639159 0.0000867145 after 11 LBFGS steps Proposed step size: 0.0000424495 New energy: -10088.7417639419 LBFGS step = 0.000042450 Function value and RMS = -10088.7417639419 0.0000440864 after 12 LBFGS steps Proposed step size: 0.0000817916 New energy: -10088.7417639093 LBFGS step = 0.000081792 Function value and RMS = -10088.7417639093 0.0000345204 after 13 LBFGS steps Proposed step size: 0.0000660245 New energy: -10088.7417639391 LBFGS step = 0.000066025 Function value and RMS = -10088.7417639391 0.0000393277 after 14 LBFGS steps Proposed step size: 0.0001507151 New energy: -10088.7417639568 LBFGS step = 0.000150715 Function value and RMS = -10088.7417639568 0.0000762277 after 15 LBFGS steps Proposed step size: 0.0001130539 New energy: -10088.7417639522 LBFGS step = 0.000113054 Function value and RMS = -10088.7417639522 0.0000436043 after 16 LBFGS steps Proposed step size: 0.0000059564 New energy: -10088.7417639866 LBFGS step = 0.000005956 Function value and RMS = -10088.7417639866 0.0000318659 after 17 LBFGS steps Proposed step size: 0.0000262733 New energy: -10088.7417639727 LBFGS step = 0.000026273 Function value and RMS = -10088.7417639727 0.0000426615 after 18 LBFGS steps Proposed step size: 0.0000944884 New energy: -10088.7417639587 LBFGS step = 0.000094488 Function value and RMS = -10088.7417639587 0.0000819371 after 19 LBFGS steps Proposed step size: 0.0000484139 New energy: -10088.7417639680 LBFGS step = 0.000048414 Function value and RMS = -10088.7417639680 0.0000479919 after 20 LBFGS steps Proposed step size: 0.0001331799 New energy: -10088.7417639894 LBFGS step = 0.000133180 Function value and RMS = -10088.7417639894 0.0000353442 after 21 LBFGS steps Proposed step size: 0.0000816846 New energy: -10088.7417640239 LBFGS step = 0.000081685 Function value and RMS = -10088.7417640239 0.0000392427 after 22 LBFGS steps Proposed step size: 0.0001739034 New energy: -10088.7417640295 LBFGS step = 0.000173903 Function value and RMS = -10088.7417640295 0.0000905468 after 23 LBFGS steps Proposed step size: 0.0001177788 New energy: -10088.7417640341 LBFGS step = 0.000117779 Function value and RMS = -10088.7417640341 0.0000417394 after 24 LBFGS steps Proposed step size: 0.0000090048 New energy: -10088.7417640574 LBFGS step = 0.000009005 Function value and RMS = -10088.7417640574 0.0000338479 after 25 LBFGS steps Proposed step size: 0.0000160445 New energy: -10088.7417640593 LBFGS step = 0.000016045 Function value and RMS = -10088.7417640593 0.0000490136 after 26 LBFGS steps Proposed step size: 0.0001154360 New energy: -10088.7417640341 LBFGS step = 0.000115436 Function value and RMS = -10088.7417640341 0.0000908552 after 27 LBFGS steps Proposed step size: 0.0000349157 New energy: -10088.7417640937 LBFGS step = 0.000034916 Function value and RMS = -10088.7417640937 0.0000470391 after 28 LBFGS steps Proposed step size: 0.0001190010 New energy: -10088.7417640854 LBFGS step = 0.000119001 Function value and RMS = -10088.7417640854 0.0000344160 after 29 LBFGS steps Proposed step size: 0.0000859312 New energy: -10088.7417640509 LBFGS step = 0.000085931 Function value and RMS = -10088.7417640509 0.0000404393 after 30 LBFGS steps Proposed step size: 0.0001590206 New energy: -10088.7417640314 LBFGS step = 0.000159021 Function value and RMS = -10088.7417640314 0.0000490638 after 31 LBFGS steps Proposed step size: 0.0003189592 New energy: -10088.7417640677 LBFGS step = 0.000318959 Function value and RMS = -10088.7417640677 0.0002194611 after 32 LBFGS steps Proposed step size: 0.0001546052 New energy: -10088.7417641189 LBFGS step = 0.000154605 Function value and RMS = -10088.7417641189 0.0000363017 after 33 LBFGS steps Proposed step size: 0.0000166944 New energy: -10088.7417641496 LBFGS step = 0.000016694 Function value and RMS = -10088.7417641496 0.0000294378 after 34 LBFGS steps Proposed step size: 0.0000258788 New energy: -10088.7417640612 LBFGS step = 0.000025879 Function value and RMS = -10088.7417640612 0.0000392421 after 35 LBFGS steps Proposed step size: 0.0001122229 New energy: -10088.7417641198 LBFGS step = 0.000112223 Function value and RMS = -10088.7417641198 0.0000572142 after 36 LBFGS steps Proposed step size: 0.0002298786 New energy: -10088.7417640984 LBFGS step = 0.000229879 Function value and RMS = -10088.7417640984 0.0000590628 after 37 LBFGS steps Proposed step size: 0.0000626302 New energy: -10088.7417640937 LBFGS step = 0.000062630 Function value and RMS = -10088.7417640937 0.0000332623 after 38 LBFGS steps Proposed step size: 0.0000725154 New energy: -10088.7417640947 LBFGS step = 0.000072515 Function value and RMS = -10088.7417640947 0.0000407386 after 39 LBFGS steps Proposed step size: 0.0000682494 New energy: -10088.7417641385 LBFGS step = 0.000068249 Function value and RMS = -10088.7417641385 0.0000489814 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014121612 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000490 Beginning of optimization cycle 143. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81193 -7.79789 -7.82597 -10088.741768057458 -10088.741768031381 -10088.741764138453 Predicted gradient component = -0.0000130385 Function value and RMS = -7.7978937279 0.0003680448 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0238520284 ,factor on device: 0.0238520284 ,G norm: 0.0238520284 Proposed step size: 0.0023852028 D,D2,D3,E+,E-,E = -7.79424 -7.79789 -7.79059 -10088.741768065840 -10088.741768005304 -10088.741764138453 Predicted gradient component = -0.0000302680 New energy: -7.7978879830 LBFGS step = 0.000056892 Function value and RMS = -7.7978879830 0.0036141545 after 1 LBFGS steps Eigenvalue % change = 0.000073673 Proposed step size: 0.000051183 D,D2,D3,E+,E-,E = -7.78399 -7.79789 -7.77009 -10088.741768037900 -10088.741768022999 -10088.741764138453 Predicted gradient component = -0.0000074506 New energy: -7.7978938098 LBFGS step = 0.000051183 Function value and RMS = -7.7978938098 0.0000810642 after 2 LBFGS steps Eigenvalue % change = 0.000074723 Diagonal inverse Hessian elements = 0.0002145883 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797894 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797894 -0.000000 0.500000 0.000002 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417641263 0.0000489814 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001707426 New energy: -10088.7417641282 LBFGS step = 0.000170743 Function value and RMS = -10088.7417641282 0.0001101082 after 1 LBFGS steps Proposed step size: 0.0000054078 New energy: -10088.7417641962 LBFGS step = 0.000005408 Function value and RMS = -10088.7417641962 0.0000369904 after 2 LBFGS steps Proposed step size: 0.0000051209 New energy: -10088.7417641385 LBFGS step = 0.000005121 Function value and RMS = -10088.7417641385 0.0000334414 after 3 LBFGS steps Proposed step size: 0.0000475523 New energy: -10088.7417642158 LBFGS step = 0.000047552 Function value and RMS = -10088.7417642158 0.0000439649 after 4 LBFGS steps Proposed step size: 0.0001273322 New energy: -10088.7417641757 LBFGS step = 0.000127332 Function value and RMS = -10088.7417641757 0.0000652619 after 5 LBFGS steps Proposed step size: 0.0001995158 New energy: -10088.7417641860 LBFGS step = 0.000199516 Function value and RMS = -10088.7417641860 0.0000551095 after 6 LBFGS steps Proposed step size: 0.0000912006 New energy: -10088.7417641096 LBFGS step = 0.000091201 Function value and RMS = -10088.7417641096 0.0000380187 after 7 LBFGS steps Proposed step size: 0.0001000878 New energy: -10088.7417642102 LBFGS step = 0.000100088 Function value and RMS = -10088.7417642102 0.0000464431 after 8 LBFGS steps Proposed step size: 0.0000697217 New energy: -10088.7417641627 LBFGS step = 0.000069722 Function value and RMS = -10088.7417641627 0.0000564643 after 9 LBFGS steps Proposed step size: 0.0001265856 New energy: -10088.7417642074 LBFGS step = 0.000126586 Function value and RMS = -10088.7417642074 0.0000482065 after 10 LBFGS steps Proposed step size: 0.0001050551 New energy: -10088.7417642130 LBFGS step = 0.000105055 Function value and RMS = -10088.7417642130 0.0000643365 after 11 LBFGS steps Proposed step size: 0.0000194365 New energy: -10088.7417642288 LBFGS step = 0.000019437 Function value and RMS = -10088.7417642288 0.0000413823 after 12 LBFGS steps Proposed step size: 0.0000442282 New energy: -10088.7417641878 LBFGS step = 0.000044228 Function value and RMS = -10088.7417641878 0.0000401829 after 13 LBFGS steps Proposed step size: 0.0000932764 New energy: -10088.7417641571 LBFGS step = 0.000093276 Function value and RMS = -10088.7417641571 0.0000493036 after 14 LBFGS steps Proposed step size: 0.0001781713 New energy: -10088.7417642605 LBFGS step = 0.000178171 Function value and RMS = -10088.7417642605 0.0000724802 after 15 LBFGS steps Proposed step size: 0.0000762086 New energy: -10088.7417642530 LBFGS step = 0.000076209 Function value and RMS = -10088.7417642530 0.0000412397 after 16 LBFGS steps Proposed step size: 0.0000539021 New energy: -10088.7417641934 LBFGS step = 0.000053902 Function value and RMS = -10088.7417641934 0.0000397818 after 17 LBFGS steps Proposed step size: 0.0000721985 New energy: -10088.7417642837 LBFGS step = 0.000072199 Function value and RMS = -10088.7417642837 0.0000486070 after 18 LBFGS steps Proposed step size: 0.0001620751 New energy: -10088.7417642400 LBFGS step = 0.000162075 Function value and RMS = -10088.7417642400 0.0000993262 after 19 LBFGS steps Proposed step size: 0.0000131883 New energy: -10088.7417642931 LBFGS step = 0.000013188 Function value and RMS = -10088.7417642931 0.0000413981 after 20 LBFGS steps Proposed step size: 0.0000276303 New energy: -10088.7417642679 LBFGS step = 0.000027630 Function value and RMS = -10088.7417642679 0.0000350528 after 21 LBFGS steps Proposed step size: 0.0000693105 New energy: -10088.7417642679 LBFGS step = 0.000069310 Function value and RMS = -10088.7417642679 0.0000422398 after 22 LBFGS steps Proposed step size: 0.0001277651 New energy: -10088.7417642782 LBFGS step = 0.000127765 Function value and RMS = -10088.7417642782 0.0000627909 after 23 LBFGS steps Proposed step size: 0.0002025675 New energy: -10088.7417642782 LBFGS step = 0.000202567 Function value and RMS = -10088.7417642782 0.0000522193 after 24 LBFGS steps Proposed step size: 0.0000272058 New energy: -10088.7417643256 LBFGS step = 0.000027206 Function value and RMS = -10088.7417643256 0.0000327414 after 25 LBFGS steps Proposed step size: 0.0000343282 New energy: -10088.7417642595 LBFGS step = 0.000034328 Function value and RMS = -10088.7417642595 0.0000420200 after 26 LBFGS steps Proposed step size: 0.0000698317 New energy: -10088.7417642763 LBFGS step = 0.000069832 Function value and RMS = -10088.7417642763 0.0000583439 after 27 LBFGS steps Proposed step size: 0.0000797638 New energy: -10088.7417642754 LBFGS step = 0.000079764 Function value and RMS = -10088.7417642754 0.0000422022 after 28 LBFGS steps Proposed step size: 0.0001265332 New energy: -10088.7417643229 LBFGS step = 0.000126533 Function value and RMS = -10088.7417643229 0.0000528077 after 29 LBFGS steps Proposed step size: 0.0001225453 New energy: -10088.7417643527 LBFGS step = 0.000122545 Function value and RMS = -10088.7417643527 0.0000537340 after 30 LBFGS steps Proposed step size: 0.0000138510 New energy: -10088.7417643238 LBFGS step = 0.000013851 Function value and RMS = -10088.7417643238 0.0000399237 after 31 LBFGS steps Proposed step size: 0.0000672078 New energy: -10088.7417643489 LBFGS step = 0.000067208 Function value and RMS = -10088.7417643489 0.0000412643 after 32 LBFGS steps Proposed step size: 0.0000818320 New energy: -10088.7417643992 LBFGS step = 0.000081832 Function value and RMS = -10088.7417643992 0.0000627885 after 33 LBFGS steps Proposed step size: 0.0000420349 New energy: -10088.7417642632 LBFGS step = 0.000042035 Function value and RMS = -10088.7417642632 0.0000443476 after 34 LBFGS steps Proposed step size: 0.0001223701 New energy: -10088.7417643797 LBFGS step = 0.000122370 Function value and RMS = -10088.7417643797 0.0000347995 after 35 LBFGS steps Proposed step size: 0.0000656019 New energy: -10088.7417643061 LBFGS step = 0.000065602 Function value and RMS = -10088.7417643061 0.0000496724 after 36 LBFGS steps Proposed step size: 0.0000640804 New energy: -10088.7417644020 LBFGS step = 0.000064080 Function value and RMS = -10088.7417644020 0.0000402248 after 37 LBFGS steps Proposed step size: 0.0000856172 New energy: -10088.7417644188 LBFGS step = 0.000085617 Function value and RMS = -10088.7417644188 0.0000633087 after 38 LBFGS steps Proposed step size: 0.0000712288 New energy: -10088.7417643582 LBFGS step = 0.000071229 Function value and RMS = -10088.7417643582 0.0000382495 after 39 LBFGS steps Proposed step size: 0.0000058457 New energy: -10088.7417642707 LBFGS step = 0.000005846 Function value and RMS = -10088.7417642707 0.0000314827 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009699669 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000315 Beginning of optimization cycle 144. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.97212 -7.79801 -8.14623 -10088.741768253036 -10088.741768260486 -10088.741764270701 Predicted gradient component = 0.0000037253 Function value and RMS = -7.7980084689 0.0002674275 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0173312815 ,factor on device: 0.0173312815 ,G norm: 0.0173312815 Proposed step size: 0.0017331282 D,D2,D3,E+,E-,E = -7.97678 -7.79801 -8.15555 -10088.741768261418 -10088.741768256761 -10088.741764270701 Predicted gradient component = -0.0000023283 New energy: -7.7980072542 LBFGS step = 0.000030037 Function value and RMS = -7.7980072542 0.0016787979 after 1 LBFGS steps Eigenvalue % change = 0.000015577 Proposed step size: 0.000024713 D,D2,D3,E+,E-,E = -7.96653 -7.79801 -8.13506 -10088.741768240929 -10088.741768267006 -10088.741764270701 Predicted gradient component = 0.0000130385 New energy: -7.7980085110 LBFGS step = 0.000024713 Function value and RMS = -7.7980085110 0.0001057194 after 2 LBFGS steps Eigenvalue % change = 0.000016117 Diagonal inverse Hessian elements = 0.0002180173 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798009 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798009 -0.000000 0.500000 0.000925 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417642828 0.0000314827 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000524802 New energy: -10088.7417643778 LBFGS step = 0.000052480 Function value and RMS = -10088.7417643778 0.0000431535 after 1 LBFGS steps Proposed step size: 0.0001175613 New energy: -10088.7417644169 LBFGS step = 0.000117561 Function value and RMS = -10088.7417644169 0.0000755367 after 2 LBFGS steps Proposed step size: 0.0000237730 New energy: -10088.7417643862 LBFGS step = 0.000023773 Function value and RMS = -10088.7417643862 0.0000382775 after 3 LBFGS steps Proposed step size: 0.0000683689 New energy: -10088.7417643936 LBFGS step = 0.000068369 Function value and RMS = -10088.7417643936 0.0000288769 after 4 LBFGS steps Proposed step size: 0.0000582611 New energy: -10088.7417644104 LBFGS step = 0.000058261 Function value and RMS = -10088.7417644104 0.0000333899 after 5 LBFGS steps Proposed step size: 0.0001360679 New energy: -10088.7417643880 LBFGS step = 0.000136068 Function value and RMS = -10088.7417643880 0.0000654689 after 6 LBFGS steps Proposed step size: 0.0001435349 New energy: -10088.7417644234 LBFGS step = 0.000143535 Function value and RMS = -10088.7417644234 0.0000466270 after 7 LBFGS steps Proposed step size: 0.0000135219 New energy: -10088.7417644747 LBFGS step = 0.000013522 Function value and RMS = -10088.7417644747 0.0000291609 after 8 LBFGS steps Proposed step size: 0.0000075362 New energy: -10088.7417644355 LBFGS step = 0.000007536 Function value and RMS = -10088.7417644355 0.0000355480 after 9 LBFGS steps Proposed step size: 0.0000660119 New energy: -10088.7417644169 LBFGS step = 0.000066012 Function value and RMS = -10088.7417644169 0.0000554042 after 10 LBFGS steps Proposed step size: 0.0000818439 New energy: -10088.7417644672 LBFGS step = 0.000081844 Function value and RMS = -10088.7417644672 0.0000397802 after 11 LBFGS steps Proposed step size: 0.0001572418 New energy: -10088.7417644970 LBFGS step = 0.000157242 Function value and RMS = -10088.7417644970 0.0000424282 after 12 LBFGS steps Proposed step size: 0.0001295931 New energy: -10088.7417644281 LBFGS step = 0.000129593 Function value and RMS = -10088.7417644281 0.0000524318 after 13 LBFGS steps Proposed step size: 0.0000084606 New energy: -10088.7417644272 LBFGS step = 0.000008461 Function value and RMS = -10088.7417644272 0.0000352454 after 14 LBFGS steps Proposed step size: 0.0000379387 New energy: -10088.7417644514 LBFGS step = 0.000037939 Function value and RMS = -10088.7417644514 0.0000321752 after 15 LBFGS steps Proposed step size: 0.0000630220 New energy: -10088.7417644253 LBFGS step = 0.000063022 Function value and RMS = -10088.7417644253 0.0000399050 after 16 LBFGS steps Proposed step size: 0.0001529446 New energy: -10088.7417644281 LBFGS step = 0.000152945 Function value and RMS = -10088.7417644281 0.0000511932 after 17 LBFGS steps Proposed step size: 0.0000921074 New energy: -10088.7417644663 LBFGS step = 0.000092107 Function value and RMS = -10088.7417644663 0.0000411977 after 18 LBFGS steps Proposed step size: 0.0000479373 New energy: -10088.7417644374 LBFGS step = 0.000047937 Function value and RMS = -10088.7417644374 0.0000362698 after 19 LBFGS steps Proposed step size: 0.0000660482 New energy: -10088.7417644672 LBFGS step = 0.000066048 Function value and RMS = -10088.7417644672 0.0000436944 after 20 LBFGS steps Proposed step size: 0.0000985417 New energy: -10088.7417645175 LBFGS step = 0.000098542 Function value and RMS = -10088.7417645175 0.0000533450 after 21 LBFGS steps Proposed step size: 0.0000338623 New energy: -10088.7417644588 LBFGS step = 0.000033862 Function value and RMS = -10088.7417644588 0.0000354023 after 22 LBFGS steps Proposed step size: 0.0000654874 New energy: -10088.7417645156 LBFGS step = 0.000065487 Function value and RMS = -10088.7417645156 0.0000337234 after 23 LBFGS steps Proposed step size: 0.0000613635 New energy: -10088.7417645557 LBFGS step = 0.000061364 Function value and RMS = -10088.7417645557 0.0000482628 after 24 LBFGS steps Proposed step size: 0.0000667468 New energy: -10088.7417645073 LBFGS step = 0.000066747 Function value and RMS = -10088.7417645073 0.0000373528 after 25 LBFGS steps Proposed step size: 0.0001214869 New energy: -10088.7417644942 LBFGS step = 0.000121487 Function value and RMS = -10088.7417644942 0.0000560478 after 26 LBFGS steps Proposed step size: 0.0000776740 New energy: -10088.7417644886 LBFGS step = 0.000077674 Function value and RMS = -10088.7417644886 0.0000445650 after 27 LBFGS steps Proposed step size: 0.0000041151 New energy: -10088.7417644635 LBFGS step = 0.000004115 Function value and RMS = -10088.7417644635 0.0000339202 after 28 LBFGS steps Proposed step size: 0.0000614117 New energy: -10088.7417645259 LBFGS step = 0.000061412 Function value and RMS = -10088.7417645259 0.0000376656 after 29 LBFGS steps Proposed step size: 0.0000932329 New energy: -10088.7417645175 LBFGS step = 0.000093233 Function value and RMS = -10088.7417645175 0.0000733640 after 30 LBFGS steps Proposed step size: 0.0000160405 New energy: -10088.7417644951 LBFGS step = 0.000016041 Function value and RMS = -10088.7417644951 0.0000361649 after 31 LBFGS steps Proposed step size: 0.0000545966 New energy: -10088.7417644821 LBFGS step = 0.000054597 Function value and RMS = -10088.7417644821 0.0000268017 after 32 LBFGS steps Proposed step size: 0.0000703561 New energy: -10088.7417645715 LBFGS step = 0.000070356 Function value and RMS = -10088.7417645715 0.0000368208 after 33 LBFGS steps Proposed step size: 0.0000987821 New energy: -10088.7417645361 LBFGS step = 0.000098782 Function value and RMS = -10088.7417645361 0.0000406090 after 34 LBFGS steps Proposed step size: 0.0001426738 New energy: -10088.7417645017 LBFGS step = 0.000142674 Function value and RMS = -10088.7417645017 0.0001705467 after 35 LBFGS steps Proposed step size: 0.0000214288 New energy: -10088.7417645389 LBFGS step = 0.000021429 Function value and RMS = -10088.7417645389 0.0000381772 after 36 LBFGS steps Proposed step size: 0.0000040653 New energy: -10088.7417645473 LBFGS step = 0.000004065 Function value and RMS = -10088.7417645473 0.0000232623 after 37 LBFGS steps Proposed step size: 0.0000414472 New energy: -10088.7417644830 LBFGS step = 0.000041447 Function value and RMS = -10088.7417644830 0.0000299846 after 38 LBFGS steps Proposed step size: 0.0000606923 New energy: -10088.7417645603 LBFGS step = 0.000060692 Function value and RMS = -10088.7417645603 0.0000382970 after 39 LBFGS steps Proposed step size: 0.0001412180 New energy: -10088.7417645967 LBFGS step = 0.000141218 Function value and RMS = -10088.7417645967 0.0000519549 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009962507 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000520 Beginning of optimization cycle 145. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75233 -7.79800 -7.70666 -10088.741768446751 -10088.741768498905 -10088.741764596663 Predicted gradient component = 0.0000260770 Function value and RMS = -7.7979970504 0.0001693178 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0109730480 ,factor on device: 0.0109730480 ,G norm: 0.0109730480 Proposed step size: 0.0010973048 D,D2,D3,E+,E-,E = -7.74674 -7.79800 -7.69549 -10088.741768457927 -10088.741768482141 -10088.741764596663 Predicted gradient component = 0.0000121072 New energy: -7.7979970485 LBFGS step = 0.000012041 Function value and RMS = -7.7979970485 0.0003727120 after 1 LBFGS steps Eigenvalue % change = 0.000000023 Proposed step size: 0.000004096 D,D2,D3,E+,E-,E = -7.73836 -7.79800 -7.67872 -10088.741768452339 -10088.741768479347 -10088.741764596663 Predicted gradient component = 0.0000135042 New energy: -7.7979971119 LBFGS step = 0.000004096 Function value and RMS = -7.7979971119 0.0001231204 after 2 LBFGS steps Eigenvalue % change = 0.000000813 Diagonal inverse Hessian elements = 0.0002195291 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.797997 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.797997 -0.000000 0.500000 0.000218 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417645976 0.0000519549 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000461526 New energy: -10088.7417645492 LBFGS step = 0.000046153 Function value and RMS = -10088.7417645492 0.0000355010 after 1 LBFGS steps Proposed step size: 0.0000345296 New energy: -10088.7417645454 LBFGS step = 0.000034530 Function value and RMS = -10088.7417645454 0.0000338053 after 2 LBFGS steps Proposed step size: 0.0000697047 New energy: -10088.7417645622 LBFGS step = 0.000069705 Function value and RMS = -10088.7417645622 0.0000431253 after 3 LBFGS steps Proposed step size: 0.0001058568 New energy: -10088.7417645929 LBFGS step = 0.000105857 Function value and RMS = -10088.7417645929 0.0000443733 after 4 LBFGS steps Proposed step size: 0.0000480290 New energy: -10088.7417646004 LBFGS step = 0.000048029 Function value and RMS = -10088.7417646004 0.0000294997 after 5 LBFGS steps Proposed step size: 0.0000737143 New energy: -10088.7417645669 LBFGS step = 0.000073714 Function value and RMS = -10088.7417645669 0.0000306584 after 6 LBFGS steps Proposed step size: 0.0000621530 New energy: -10088.7417645846 LBFGS step = 0.000062153 Function value and RMS = -10088.7417645846 0.0000414953 after 7 LBFGS steps Proposed step size: 0.0000667073 New energy: -10088.7417646274 LBFGS step = 0.000066707 Function value and RMS = -10088.7417646274 0.0000344153 after 8 LBFGS steps Proposed step size: 0.0001211263 New energy: -10088.7417646134 LBFGS step = 0.000121126 Function value and RMS = -10088.7417646134 0.0000570272 after 9 LBFGS steps Proposed step size: 0.0000496058 New energy: -10088.7417646162 LBFGS step = 0.000049606 Function value and RMS = -10088.7417646162 0.0000355597 after 10 LBFGS steps Proposed step size: 0.0000102315 New energy: -10088.7417646460 LBFGS step = 0.000010231 Function value and RMS = -10088.7417646460 0.0000299678 after 11 LBFGS steps Proposed step size: 0.0000703129 New energy: -10088.7417646563 LBFGS step = 0.000070313 Function value and RMS = -10088.7417646563 0.0000342967 after 12 LBFGS steps Proposed step size: 0.0001165063 New energy: -10088.7417645818 LBFGS step = 0.000116506 Function value and RMS = -10088.7417645818 0.0000873997 after 13 LBFGS steps Proposed step size: 0.0000064354 New energy: -10088.7417645920 LBFGS step = 0.000006435 Function value and RMS = -10088.7417645920 0.0000331223 after 14 LBFGS steps Proposed step size: 0.0000296564 New energy: -10088.7417645976 LBFGS step = 0.000029656 Function value and RMS = -10088.7417645976 0.0000220014 after 15 LBFGS steps Proposed step size: 0.0000701039 New energy: -10088.7417645929 LBFGS step = 0.000070104 Function value and RMS = -10088.7417645929 0.0000313446 after 16 LBFGS steps Proposed step size: 0.0000809837 New energy: -10088.7417646591 LBFGS step = 0.000080984 Function value and RMS = -10088.7417646591 0.0000355992 after 17 LBFGS steps Proposed step size: 0.0002008544 New energy: -10088.7417646348 LBFGS step = 0.000200854 Function value and RMS = -10088.7417646348 0.0001251014 after 18 LBFGS steps Proposed step size: 0.0000289337 New energy: -10088.7417646032 LBFGS step = 0.000028934 Function value and RMS = -10088.7417646032 0.0000355687 after 19 LBFGS steps Proposed step size: 0.0000055768 New energy: -10088.7417646172 LBFGS step = 0.000005577 Function value and RMS = -10088.7417646172 0.0000225612 after 20 LBFGS steps Proposed step size: 0.0000454311 New energy: -10088.7417646432 LBFGS step = 0.000045431 Function value and RMS = -10088.7417646432 0.0000299208 after 21 LBFGS steps Proposed step size: 0.0000826616 New energy: -10088.7417646600 LBFGS step = 0.000082662 Function value and RMS = -10088.7417646600 0.0000339359 after 22 LBFGS steps Proposed step size: 0.0002586191 New energy: -10088.7417646134 LBFGS step = 0.000258619 Function value and RMS = -10088.7417646134 0.0001724508 after 23 LBFGS steps Proposed step size: 0.0000468902 New energy: -10088.7417646488 LBFGS step = 0.000046890 Function value and RMS = -10088.7417646488 0.0000290469 after 24 LBFGS steps Proposed step size: 0.0000083358 New energy: -10088.7417646544 LBFGS step = 0.000008336 Function value and RMS = -10088.7417646544 0.0000232677 after 25 LBFGS steps Proposed step size: 0.0000716092 New energy: -10088.7417646674 LBFGS step = 0.000071609 Function value and RMS = -10088.7417646674 0.0000307832 after 26 LBFGS steps Proposed step size: 0.0000945366 New energy: -10088.7417646460 LBFGS step = 0.000094537 Function value and RMS = -10088.7417646460 0.0000658621 after 27 LBFGS steps Proposed step size: 0.0000782670 New energy: -10088.7417646470 LBFGS step = 0.000078267 Function value and RMS = -10088.7417646470 0.0000344648 after 28 LBFGS steps Proposed step size: 0.0000588637 New energy: -10088.7417646125 LBFGS step = 0.000058864 Function value and RMS = -10088.7417646125 0.0000262177 after 29 LBFGS steps Proposed step size: 0.0000580536 New energy: -10088.7417646209 LBFGS step = 0.000058054 Function value and RMS = -10088.7417646209 0.0000354634 after 30 LBFGS steps Proposed step size: 0.0001018936 New energy: -10088.7417646823 LBFGS step = 0.000101894 Function value and RMS = -10088.7417646823 0.0000546961 after 31 LBFGS steps Proposed step size: 0.0000372282 New energy: -10088.7417646619 LBFGS step = 0.000037228 Function value and RMS = -10088.7417646619 0.0000326704 after 32 LBFGS steps Proposed step size: 0.0000470518 New energy: -10088.7417646609 LBFGS step = 0.000047052 Function value and RMS = -10088.7417646609 0.0000295171 after 33 LBFGS steps Proposed step size: 0.0000545468 New energy: -10088.7417646954 LBFGS step = 0.000054547 Function value and RMS = -10088.7417646954 0.0000366888 after 34 LBFGS steps Proposed step size: 0.0001238127 New energy: -10088.7417647280 LBFGS step = 0.000123813 Function value and RMS = -10088.7417647280 0.0000486664 after 35 LBFGS steps Proposed step size: 0.0000656219 New energy: -10088.7417647280 LBFGS step = 0.000065622 Function value and RMS = -10088.7417647280 0.0000341212 after 36 LBFGS steps Proposed step size: 0.0000519538 New energy: -10088.7417646283 LBFGS step = 0.000051954 Function value and RMS = -10088.7417646283 0.0000311417 after 37 LBFGS steps Proposed step size: 0.0000491970 New energy: -10088.7417647541 LBFGS step = 0.000049197 Function value and RMS = -10088.7417647541 0.0000382082 after 38 LBFGS steps Proposed step size: 0.0000801596 New energy: -10088.7417647354 LBFGS step = 0.000080160 Function value and RMS = -10088.7417647354 0.0000454316 after 39 LBFGS steps Proposed step size: 0.0000656458 New energy: -10088.7417647569 LBFGS step = 0.000065646 Function value and RMS = -10088.7417647569 0.0000358317 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006432255 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000358 Beginning of optimization cycle 146. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77096 -7.79801 -7.74390 -10088.741768656299 -10088.741768628359 -10088.741764756851 Predicted gradient component = -0.0000139698 Function value and RMS = -7.7980097056 0.0001601275 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0103774454 ,factor on device: 0.0103774454 ,G norm: 0.0103774454 Proposed step size: 0.0010377445 D,D2,D3,E+,E-,E = -7.77468 -7.79801 -7.75135 -10088.741768652573 -10088.741768635809 -10088.741764756851 Predicted gradient component = -0.0000083819 New energy: -7.7980096418 LBFGS step = 0.000010769 Function value and RMS = -7.7980096418 0.0004319369 after 1 LBFGS steps Eigenvalue % change = 0.000000819 Proposed step size: 0.000004936 D,D2,D3,E+,E-,E = -7.75512 -7.79801 -7.71224 -10088.741768663749 -10088.741768605076 -10088.741764756851 Predicted gradient component = -0.0000293367 New energy: -7.7980097170 LBFGS step = 0.000004936 Function value and RMS = -7.7980097170 0.0001259181 after 2 LBFGS steps Eigenvalue % change = 0.000000965 Diagonal inverse Hessian elements = 0.0002125417 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798010 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798010 0.000000 0.500000 0.002436 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417647345 0.0000358317 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000512852 New energy: -10088.7417647885 LBFGS step = 0.000051285 Function value and RMS = -10088.7417647885 0.0000299276 after 1 LBFGS steps Proposed step size: 0.0000525705 New energy: -10088.7417646991 LBFGS step = 0.000052570 Function value and RMS = -10088.7417646991 0.0000372067 after 2 LBFGS steps Proposed step size: 0.0000788761 New energy: -10088.7417647289 LBFGS step = 0.000078876 Function value and RMS = -10088.7417647289 0.0000403910 after 3 LBFGS steps Proposed step size: 0.0000586682 New energy: -10088.7417647243 LBFGS step = 0.000058668 Function value and RMS = -10088.7417647243 0.0000328857 after 4 LBFGS steps Proposed step size: 0.0000677197 New energy: -10088.7417647345 LBFGS step = 0.000067720 Function value and RMS = -10088.7417647345 0.0000361591 after 5 LBFGS steps Proposed step size: 0.0000336242 New energy: -10088.7417647466 LBFGS step = 0.000033624 Function value and RMS = -10088.7417647466 0.0000319651 after 6 LBFGS steps Proposed step size: 0.0000384395 New energy: -10088.7417647727 LBFGS step = 0.000038440 Function value and RMS = -10088.7417647727 0.0000316375 after 7 LBFGS steps Proposed step size: 0.0000809546 New energy: -10088.7417647587 LBFGS step = 0.000080955 Function value and RMS = -10088.7417647587 0.0000557329 after 8 LBFGS steps Proposed step size: 0.0000425362 New energy: -10088.7417647829 LBFGS step = 0.000042536 Function value and RMS = -10088.7417647829 0.0000315733 after 9 LBFGS steps Proposed step size: 0.0000321140 New energy: -10088.7417647485 LBFGS step = 0.000032114 Function value and RMS = -10088.7417647485 0.0000300053 after 10 LBFGS steps Proposed step size: 0.0000661346 New energy: -10088.7417648071 LBFGS step = 0.000066135 Function value and RMS = -10088.7417648071 0.0000368346 after 11 LBFGS steps Proposed step size: 0.0000937100 New energy: -10088.7417647773 LBFGS step = 0.000093710 Function value and RMS = -10088.7417647773 0.0000785801 after 12 LBFGS steps Proposed step size: 0.0000049928 New energy: -10088.7417647792 LBFGS step = 0.000004993 Function value and RMS = -10088.7417647792 0.0000328367 after 13 LBFGS steps Proposed step size: 0.0000162929 New energy: -10088.7417647047 LBFGS step = 0.000016293 Function value and RMS = -10088.7417647047 0.0000244882 after 14 LBFGS steps Proposed step size: 0.0000346263 New energy: -10088.7417647084 LBFGS step = 0.000034626 Function value and RMS = -10088.7417647084 0.0000318917 after 15 LBFGS steps Proposed step size: 0.0000611346 New energy: -10088.7417648239 LBFGS step = 0.000061135 Function value and RMS = -10088.7417648239 0.0000354380 after 16 LBFGS steps Proposed step size: 0.0001533346 New energy: -10088.7417648090 LBFGS step = 0.000153335 Function value and RMS = -10088.7417648090 0.0001517569 after 17 LBFGS steps Proposed step size: 0.0000338257 New energy: -10088.7417647671 LBFGS step = 0.000033826 Function value and RMS = -10088.7417647671 0.0000279507 after 18 LBFGS steps Proposed step size: 0.0000034412 New energy: -10088.7417648351 LBFGS step = 0.000003441 Function value and RMS = -10088.7417648351 0.0000217450 after 19 LBFGS steps Proposed step size: 0.0000408368 New energy: -10088.7417648165 LBFGS step = 0.000040837 Function value and RMS = -10088.7417648165 0.0000282613 after 20 LBFGS steps Proposed step size: 0.0000487508 New energy: -10088.7417647522 LBFGS step = 0.000048751 Function value and RMS = -10088.7417647522 0.0000442327 after 21 LBFGS steps Proposed step size: 0.0000862365 New energy: -10088.7417647745 LBFGS step = 0.000086236 Function value and RMS = -10088.7417647745 0.0000324013 after 22 LBFGS steps Proposed step size: 0.0000307888 New energy: -10088.7417648304 LBFGS step = 0.000030789 Function value and RMS = -10088.7417648304 0.0000270172 after 23 LBFGS steps Proposed step size: 0.0000543973 New energy: -10088.7417648016 LBFGS step = 0.000054397 Function value and RMS = -10088.7417648016 0.0000351112 after 24 LBFGS steps Proposed step size: 0.0000443125 New energy: -10088.7417648472 LBFGS step = 0.000044312 Function value and RMS = -10088.7417648472 0.0000436571 after 25 LBFGS steps Proposed step size: 0.0000477266 New energy: -10088.7417648230 LBFGS step = 0.000047727 Function value and RMS = -10088.7417648230 0.0000342589 after 26 LBFGS steps Proposed step size: 0.0000724995 New energy: -10088.7417648192 LBFGS step = 0.000072499 Function value and RMS = -10088.7417648192 0.0000454052 after 27 LBFGS steps Proposed step size: 0.0000267643 New energy: -10088.7417648202 LBFGS step = 0.000026764 Function value and RMS = -10088.7417648202 0.0000315101 after 28 LBFGS steps Proposed step size: 0.0000310439 New energy: -10088.7417648118 LBFGS step = 0.000031044 Function value and RMS = -10088.7417648118 0.0000317547 after 29 LBFGS steps Proposed step size: 0.0000646253 New energy: -10088.7417648332 LBFGS step = 0.000064625 Function value and RMS = -10088.7417648332 0.0000374169 after 30 LBFGS steps Proposed step size: 0.0000910901 New energy: -10088.7417648230 LBFGS step = 0.000091090 Function value and RMS = -10088.7417648230 0.0000783579 after 31 LBFGS steps Proposed step size: 0.0000051224 New energy: -10088.7417648695 LBFGS step = 0.000005122 Function value and RMS = -10088.7417648695 0.0000309264 after 32 LBFGS steps Proposed step size: 0.0000146468 New energy: -10088.7417648006 LBFGS step = 0.000014647 Function value and RMS = -10088.7417648006 0.0000243388 after 33 LBFGS steps Proposed step size: 0.0000374973 New energy: -10088.7417648518 LBFGS step = 0.000037497 Function value and RMS = -10088.7417648518 0.0000309540 after 34 LBFGS steps Proposed step size: 0.0000579167 New energy: -10088.7417648276 LBFGS step = 0.000057917 Function value and RMS = -10088.7417648276 0.0000334442 after 35 LBFGS steps Proposed step size: 0.0001596650 New energy: -10088.7417648723 LBFGS step = 0.000159665 Function value and RMS = -10088.7417648723 0.0001232411 after 36 LBFGS steps Proposed step size: 0.0000315694 New energy: -10088.7417648463 LBFGS step = 0.000031569 Function value and RMS = -10088.7417648463 0.0000261367 after 37 LBFGS steps Proposed step size: 0.0000024804 New energy: -10088.7417648956 LBFGS step = 0.000002480 Function value and RMS = -10088.7417648956 0.0000210099 after 38 LBFGS steps Proposed step size: 0.0000387816 New energy: -10088.7417648798 LBFGS step = 0.000038782 Function value and RMS = -10088.7417648798 0.0000288091 after 39 LBFGS steps Proposed step size: 0.0000623865 New energy: -10088.7417648975 LBFGS step = 0.000062387 Function value and RMS = -10088.7417648975 0.0000530821 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005409788 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000531 Beginning of optimization cycle 147. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.69086 -7.79809 -7.58363 -10088.741768748499 -10088.741768737324 -10088.741764897481 Predicted gradient component = -0.0000055879 Function value and RMS = -7.7980927547 0.0001652724 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0107108737 ,factor on device: 0.0107108737 ,G norm: 0.0107108737 Proposed step size: 0.0010710874 D,D2,D3,E+,E-,E = -7.71042 -7.79809 -7.62275 -10088.741768761538 -10088.741768743843 -10088.741764897481 Predicted gradient component = -0.0000088476 New energy: -7.7980927475 LBFGS step = 0.000011472 Function value and RMS = -7.7980927475 0.0003933766 after 1 LBFGS steps Eigenvalue % change = 0.000000093 Proposed step size: 0.000004474 D,D2,D3,E+,E-,E = -7.72346 -7.79809 -7.64882 -10088.741768781096 -10088.741768737324 -10088.741764897481 Predicted gradient component = -0.0000218861 New energy: -7.7980928065 LBFGS step = 0.000004474 Function value and RMS = -7.7980928065 0.0001261500 after 2 LBFGS steps Eigenvalue % change = 0.000000757 Diagonal inverse Hessian elements = 0.0002246728 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798093 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798093 0.000000 0.500000 0.000272 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417648984 0.0000530821 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000742061 New energy: -10088.7417648900 LBFGS step = 0.000074206 Function value and RMS = -10088.7417648900 0.0000322822 after 1 LBFGS steps Proposed step size: 0.0000738397 New energy: -10088.7417648183 LBFGS step = 0.000073840 Function value and RMS = -10088.7417648183 0.0000254849 after 2 LBFGS steps Proposed step size: 0.0000716714 New energy: -10088.7417649562 LBFGS step = 0.000071671 Function value and RMS = -10088.7417649562 0.0000470913 after 3 LBFGS steps Proposed step size: 0.0000333003 New energy: -10088.7417649105 LBFGS step = 0.000033300 Function value and RMS = -10088.7417649105 0.0000301030 after 4 LBFGS steps Proposed step size: 0.0000305891 New energy: -10088.7417649627 LBFGS step = 0.000030589 Function value and RMS = -10088.7417649627 0.0000278567 after 5 LBFGS steps Proposed step size: 0.0000543680 New energy: -10088.7417648304 LBFGS step = 0.000054368 Function value and RMS = -10088.7417648304 0.0000322264 after 6 LBFGS steps Proposed step size: 0.0000946440 New energy: -10088.7417649236 LBFGS step = 0.000094644 Function value and RMS = -10088.7417649236 0.0000701162 after 7 LBFGS steps Proposed step size: 0.0000213287 New energy: -10088.7417648844 LBFGS step = 0.000021329 Function value and RMS = -10088.7417648844 0.0000302439 after 8 LBFGS steps Proposed step size: 0.0000296206 New energy: -10088.7417648546 LBFGS step = 0.000029621 Function value and RMS = -10088.7417648546 0.0000240048 after 9 LBFGS steps Proposed step size: 0.0000511824 New energy: -10088.7417649413 LBFGS step = 0.000051182 Function value and RMS = -10088.7417649413 0.0000303663 after 10 LBFGS steps Proposed step size: 0.0000722317 New energy: -10088.7417648947 LBFGS step = 0.000072232 Function value and RMS = -10088.7417648947 0.0000337690 after 11 LBFGS steps Proposed step size: 0.0001782810 New energy: -10088.7417648686 LBFGS step = 0.000178281 Function value and RMS = -10088.7417648686 0.0001072473 after 12 LBFGS steps Proposed step size: 0.0000393902 New energy: -10088.7417649552 LBFGS step = 0.000039390 Function value and RMS = -10088.7417649552 0.0000241387 after 13 LBFGS steps Proposed step size: 0.0000046739 New energy: -10088.7417649422 LBFGS step = 0.000004674 Function value and RMS = -10088.7417649422 0.0000210081 after 14 LBFGS steps Proposed step size: 0.0000326310 New energy: -10088.7417649226 LBFGS step = 0.000032631 Function value and RMS = -10088.7417649226 0.0000280730 after 15 LBFGS steps Proposed step size: 0.0000721839 New energy: -10088.7417648947 LBFGS step = 0.000072184 Function value and RMS = -10088.7417648947 0.0000591393 after 16 LBFGS steps Proposed step size: 0.0000623877 New energy: -10088.7417649394 LBFGS step = 0.000062388 Function value and RMS = -10088.7417649394 0.0000289818 after 17 LBFGS steps Proposed step size: 0.0000603477 New energy: -10088.7417649468 LBFGS step = 0.000060348 Function value and RMS = -10088.7417649468 0.0000227943 after 18 LBFGS steps Proposed step size: 0.0000603709 New energy: -10088.7417649264 LBFGS step = 0.000060371 Function value and RMS = -10088.7417649264 0.0000289995 after 19 LBFGS steps Proposed step size: 0.0000900238 New energy: -10088.7417649571 LBFGS step = 0.000090024 Function value and RMS = -10088.7417649571 0.0000535550 after 20 LBFGS steps Proposed step size: 0.0000643924 New energy: -10088.7417649366 LBFGS step = 0.000064392 Function value and RMS = -10088.7417649366 0.0000320326 after 21 LBFGS steps Proposed step size: 0.0000198887 New energy: -10088.7417648872 LBFGS step = 0.000019889 Function value and RMS = -10088.7417648872 0.0000253271 after 22 LBFGS steps Proposed step size: 0.0000377931 New energy: -10088.7417649245 LBFGS step = 0.000037793 Function value and RMS = -10088.7417649245 0.0000387391 after 23 LBFGS steps Proposed step size: 0.0000556228 New energy: -10088.7417649366 LBFGS step = 0.000055623 Function value and RMS = -10088.7417649366 0.0000467571 after 24 LBFGS steps Proposed step size: 0.0000430451 New energy: -10088.7417649990 LBFGS step = 0.000043045 Function value and RMS = -10088.7417649990 0.0000327618 after 25 LBFGS steps Proposed step size: 0.0001255742 New energy: -10088.7417650018 LBFGS step = 0.000125574 Function value and RMS = -10088.7417650018 0.0000333181 after 26 LBFGS steps Proposed step size: 0.0000586871 New energy: -10088.7417649729 LBFGS step = 0.000058687 Function value and RMS = -10088.7417649729 0.0000427989 after 27 LBFGS steps Proposed step size: 0.0000285588 New energy: -10088.7417649720 LBFGS step = 0.000028559 Function value and RMS = -10088.7417649720 0.0000351196 after 28 LBFGS steps Proposed step size: 0.0001185804 New energy: -10088.7417648928 LBFGS step = 0.000118580 Function value and RMS = -10088.7417648928 0.0000417808 after 29 LBFGS steps Proposed step size: 0.0000689745 New energy: -10088.7417649683 LBFGS step = 0.000068974 Function value and RMS = -10088.7417649683 0.0000691679 after 30 LBFGS steps Proposed step size: 0.0000142261 New energy: -10088.7417649487 LBFGS step = 0.000014226 Function value and RMS = -10088.7417649487 0.0000309057 after 31 LBFGS steps Proposed step size: 0.0000145079 New energy: -10088.7417648947 LBFGS step = 0.000014508 Function value and RMS = -10088.7417648947 0.0000229654 after 32 LBFGS steps Proposed step size: 0.0000625263 New energy: -10088.7417649394 LBFGS step = 0.000062526 Function value and RMS = -10088.7417649394 0.0000347384 after 33 LBFGS steps Proposed step size: 0.0000854358 New energy: -10088.7417650046 LBFGS step = 0.000085436 Function value and RMS = -10088.7417650046 0.0000358724 after 34 LBFGS steps Proposed step size: 0.0001760639 New energy: -10088.7417650539 LBFGS step = 0.000176064 Function value and RMS = -10088.7417650539 0.0001148679 after 35 LBFGS steps Proposed step size: 0.0000735197 New energy: -10088.7417649468 LBFGS step = 0.000073520 Function value and RMS = -10088.7417649468 0.0000338096 after 36 LBFGS steps Proposed step size: 0.0000202245 New energy: -10088.7417649487 LBFGS step = 0.000020225 Function value and RMS = -10088.7417649487 0.0000222843 after 37 LBFGS steps Proposed step size: 0.0000476865 New energy: -10088.7417650335 LBFGS step = 0.000047687 Function value and RMS = -10088.7417650335 0.0000291236 after 38 LBFGS steps Proposed step size: 0.0000823946 New energy: -10088.7417649804 LBFGS step = 0.000082395 Function value and RMS = -10088.7417649804 0.0000357373 after 39 LBFGS steps Proposed step size: 0.0001989280 New energy: -10088.7417649794 LBFGS step = 0.000198928 Function value and RMS = -10088.7417649794 0.0001086375 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005381157 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001086 Beginning of optimization cycle 148. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82870 -7.79832 -7.85908 -10088.741768893786 -10088.741768893786 -10088.741764979437 Predicted gradient component = 0.0000000000 Function value and RMS = -7.7983176487 0.0005320497 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0344807593 ,factor on device: 0.0344807593 ,G norm: 0.0344807593 Proposed step size: 0.0034480759 D,D2,D3,E+,E-,E = -7.79331 -7.79829 -7.78832 -10088.741768871434 -10088.741768880747 -10088.741764979437 Predicted gradient component = 0.0000046566 New energy: -7.7982909812 LBFGS step = 0.000118892 Function value and RMS = -7.7982909812 0.0077064809 after 1 LBFGS steps Eigenvalue % change = 0.000341966 Proposed step size: 0.000110525 D,D2,D3,E+,E-,E = -7.79703 -7.79832 -7.79575 -10088.741768882610 -10088.741768873297 -10088.741764979437 Predicted gradient component = -0.0000046566 New energy: -7.7983177997 LBFGS step = 0.000110525 Function value and RMS = -7.7983177997 0.0001132017 after 2 LBFGS steps Eigenvalue % change = 0.000343900 Diagonal inverse Hessian elements = 0.0002162837 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798318 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798318 0.000000 0.500000 0.000266 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417649571 0.0001086375 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000303547 New energy: -10088.7417649888 LBFGS step = 0.000030355 Function value and RMS = -10088.7417649888 0.0000246012 after 1 LBFGS steps Proposed step size: 0.0000056948 New energy: -10088.7417650195 LBFGS step = 0.000005695 Function value and RMS = -10088.7417650195 0.0000218144 after 2 LBFGS steps Proposed step size: 0.0000302519 New energy: -10088.7417650167 LBFGS step = 0.000030252 Function value and RMS = -10088.7417650167 0.0000304771 after 3 LBFGS steps Proposed step size: 0.0000823017 New energy: -10088.7417650241 LBFGS step = 0.000082302 Function value and RMS = -10088.7417650241 0.0000668400 after 4 LBFGS steps Proposed step size: 0.0000557515 New energy: -10088.7417650428 LBFGS step = 0.000055751 Function value and RMS = -10088.7417650428 0.0000325301 after 5 LBFGS steps Proposed step size: 0.0000650280 New energy: -10088.7417650027 LBFGS step = 0.000065028 Function value and RMS = -10088.7417650027 0.0000254030 after 6 LBFGS steps Proposed step size: 0.0000685107 New energy: -10088.7417650754 LBFGS step = 0.000068511 Function value and RMS = -10088.7417650754 0.0000296582 after 7 LBFGS steps Proposed step size: 0.0001048656 New energy: -10088.7417650139 LBFGS step = 0.000104866 Function value and RMS = -10088.7417650139 0.0000494040 after 8 LBFGS steps Proposed step size: 0.0000998398 New energy: -10088.7417650484 LBFGS step = 0.000099840 Function value and RMS = -10088.7417650484 0.0000382849 after 9 LBFGS steps Proposed step size: 0.0000065786 New energy: -10088.7417650288 LBFGS step = 0.000006579 Function value and RMS = -10088.7417650288 0.0000266937 after 10 LBFGS steps Proposed step size: 0.0000186859 New energy: -10088.7417650856 LBFGS step = 0.000018686 Function value and RMS = -10088.7417650856 0.0000374450 after 11 LBFGS steps Proposed step size: 0.0000390815 New energy: -10088.7417649990 LBFGS step = 0.000039082 Function value and RMS = -10088.7417649990 0.0000473242 after 12 LBFGS steps Proposed step size: 0.0000416104 New energy: -10088.7417650586 LBFGS step = 0.000041610 Function value and RMS = -10088.7417650586 0.0000347527 after 13 LBFGS steps Proposed step size: 0.0001473407 New energy: -10088.7417650633 LBFGS step = 0.000147341 Function value and RMS = -10088.7417650633 0.0000336708 after 14 LBFGS steps Proposed step size: 0.0000572665 New energy: -10088.7417650083 LBFGS step = 0.000057266 Function value and RMS = -10088.7417650083 0.0000431705 after 15 LBFGS steps Proposed step size: 0.0000193207 New energy: -10088.7417650800 LBFGS step = 0.000019321 Function value and RMS = -10088.7417650800 0.0000351682 after 16 LBFGS steps Proposed step size: 0.0000978035 New energy: -10088.7417650828 LBFGS step = 0.000097804 Function value and RMS = -10088.7417650828 0.0000396305 after 17 LBFGS steps Proposed step size: 0.0000585313 New energy: -10088.7417651098 LBFGS step = 0.000058531 Function value and RMS = -10088.7417651098 0.0000678256 after 18 LBFGS steps Proposed step size: 0.0000135503 New energy: -10088.7417651266 LBFGS step = 0.000013550 Function value and RMS = -10088.7417651266 0.0000293726 after 19 LBFGS steps Proposed step size: 0.0000135953 New energy: -10088.7417651135 LBFGS step = 0.000013595 Function value and RMS = -10088.7417651135 0.0000204622 after 20 LBFGS steps Proposed step size: 0.0000594319 New energy: -10088.7417650903 LBFGS step = 0.000059432 Function value and RMS = -10088.7417650903 0.0000325156 after 21 LBFGS steps Proposed step size: 0.0000733467 New energy: -10088.7417650986 LBFGS step = 0.000073347 Function value and RMS = -10088.7417650986 0.0000334597 after 22 LBFGS steps Proposed step size: 0.0001339608 New energy: -10088.7417651368 LBFGS step = 0.000133961 Function value and RMS = -10088.7417651368 0.0000745835 after 23 LBFGS steps Proposed step size: 0.0001355620 New energy: -10088.7417651275 LBFGS step = 0.000135562 Function value and RMS = -10088.7417651275 0.0000349296 after 24 LBFGS steps Proposed step size: 0.0000209334 New energy: -10088.7417650986 LBFGS step = 0.000020933 Function value and RMS = -10088.7417650986 0.0000223129 after 25 LBFGS steps Proposed step size: 0.0000046952 New energy: -10088.7417651489 LBFGS step = 0.000004695 Function value and RMS = -10088.7417651489 0.0000274691 after 26 LBFGS steps Proposed step size: 0.0000534510 New energy: -10088.7417650800 LBFGS step = 0.000053451 Function value and RMS = -10088.7417650800 0.0000474057 after 27 LBFGS steps Proposed step size: 0.0000579342 New energy: -10088.7417651061 LBFGS step = 0.000057934 Function value and RMS = -10088.7417651061 0.0000366546 after 28 LBFGS steps Proposed step size: 0.0001116875 New energy: -10088.7417651303 LBFGS step = 0.000111687 Function value and RMS = -10088.7417651303 0.0000320878 after 29 LBFGS steps Proposed step size: 0.0001258101 New energy: -10088.7417650912 LBFGS step = 0.000125810 Function value and RMS = -10088.7417650912 0.0000481897 after 30 LBFGS steps Proposed step size: 0.0000038298 New energy: -10088.7417650856 LBFGS step = 0.000003830 Function value and RMS = -10088.7417650856 0.0000312200 after 31 LBFGS steps Proposed step size: 0.0000265030 New energy: -10088.7417650921 LBFGS step = 0.000026503 Function value and RMS = -10088.7417650921 0.0000286774 after 32 LBFGS steps Proposed step size: 0.0000385769 New energy: -10088.7417651266 LBFGS step = 0.000038577 Function value and RMS = -10088.7417651266 0.0000304619 after 33 LBFGS steps Proposed step size: 0.0000983224 New energy: -10088.7417651257 LBFGS step = 0.000098322 Function value and RMS = -10088.7417651257 0.0000747535 after 34 LBFGS steps Proposed step size: 0.0000327009 New energy: -10088.7417651014 LBFGS step = 0.000032701 Function value and RMS = -10088.7417651014 0.0000279819 after 35 LBFGS steps Proposed step size: 0.0000247750 New energy: -10088.7417651080 LBFGS step = 0.000024775 Function value and RMS = -10088.7417651080 0.0000252009 after 36 LBFGS steps Proposed step size: 0.0000551242 New energy: -10088.7417651499 LBFGS step = 0.000055124 Function value and RMS = -10088.7417651499 0.0000310205 after 37 LBFGS steps Proposed step size: 0.0000770963 New energy: -10088.7417651461 LBFGS step = 0.000077096 Function value and RMS = -10088.7417651461 0.0000585149 after 38 LBFGS steps Proposed step size: 0.0000613842 New energy: -10088.7417651787 LBFGS step = 0.000061384 Function value and RMS = -10088.7417651787 0.0000289096 after 39 LBFGS steps Proposed step size: 0.0000410593 New energy: -10088.7417651471 LBFGS step = 0.000041059 Function value and RMS = -10088.7417651471 0.0000227140 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007940647 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000227 Beginning of optimization cycle 149. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76816 -7.79836 -7.73796 -10088.741769020446 -10088.741769041866 -10088.741765147075 Predicted gradient component = 0.0000107102 Function value and RMS = -7.7983616846 0.0004240239 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0274798876 ,factor on device: 0.0274798876 ,G norm: 0.0274798876 Proposed step size: 0.0027479888 D,D2,D3,E+,E-,E = -7.80076 -7.79835 -7.80316 -10088.741769064218 -10088.741769030690 -10088.741765147075 Predicted gradient component = -0.0000167638 New energy: -7.7983521282 LBFGS step = 0.000075514 Function value and RMS = -7.7983521282 0.0046126224 after 1 LBFGS steps Eigenvalue % change = 0.000122544 Proposed step size: 0.000068085 D,D2,D3,E+,E-,E = -7.77189 -7.79836 -7.74541 -10088.741769039072 -10088.741769026965 -10088.741765147075 Predicted gradient component = -0.0000060536 New energy: -7.7983617849 LBFGS step = 0.000068085 Function value and RMS = -7.7983617849 0.0001245774 after 2 LBFGS steps Eigenvalue % change = 0.000123829 Diagonal inverse Hessian elements = 0.0002192073 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798362 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798362 0.000000 0.500000 0.000144 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417651284 0.0000227140 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000403677 New energy: -10088.7417651312 LBFGS step = 0.000040368 Function value and RMS = -10088.7417651312 0.0000310158 after 1 LBFGS steps Proposed step size: 0.0000731760 New energy: -10088.7417651638 LBFGS step = 0.000073176 Function value and RMS = -10088.7417651638 0.0000499939 after 2 LBFGS steps Proposed step size: 0.0000255996 New energy: -10088.7417651759 LBFGS step = 0.000025600 Function value and RMS = -10088.7417651759 0.0000266693 after 3 LBFGS steps Proposed step size: 0.0000409579 New energy: -10088.7417650949 LBFGS step = 0.000040958 Function value and RMS = -10088.7417650949 0.0000255747 after 4 LBFGS steps Proposed step size: 0.0000407396 New energy: -10088.7417651406 LBFGS step = 0.000040740 Function value and RMS = -10088.7417651406 0.0000298765 after 5 LBFGS steps Proposed step size: 0.0001079527 New energy: -10088.7417652253 LBFGS step = 0.000107953 Function value and RMS = -10088.7417652253 0.0000677302 after 6 LBFGS steps Proposed step size: 0.0000189551 New energy: -10088.7417651527 LBFGS step = 0.000018955 Function value and RMS = -10088.7417651527 0.0000262623 after 7 LBFGS steps Proposed step size: 0.0000135042 New energy: -10088.7417651657 LBFGS step = 0.000013504 Function value and RMS = -10088.7417651657 0.0000238339 after 8 LBFGS steps Proposed step size: 0.0000289851 New energy: -10088.7417651583 LBFGS step = 0.000028985 Function value and RMS = -10088.7417651583 0.0000291432 after 9 LBFGS steps Proposed step size: 0.0000680053 New energy: -10088.7417651853 LBFGS step = 0.000068005 Function value and RMS = -10088.7417651853 0.0000546091 after 10 LBFGS steps Proposed step size: 0.0000645004 New energy: -10088.7417651499 LBFGS step = 0.000064500 Function value and RMS = -10088.7417651499 0.0000292746 after 11 LBFGS steps Proposed step size: 0.0000390019 New energy: -10088.7417651573 LBFGS step = 0.000039002 Function value and RMS = -10088.7417651573 0.0000230433 after 12 LBFGS steps Proposed step size: 0.0000605226 New energy: -10088.7417651732 LBFGS step = 0.000060523 Function value and RMS = -10088.7417651732 0.0000387787 after 13 LBFGS steps Proposed step size: 0.0000358059 New energy: -10088.7417651908 LBFGS step = 0.000035806 Function value and RMS = -10088.7417651908 0.0000343796 after 14 LBFGS steps Proposed step size: 0.0000299722 New energy: -10088.7417651266 LBFGS step = 0.000029972 Function value and RMS = -10088.7417651266 0.0000294132 after 15 LBFGS steps Proposed step size: 0.0000786729 New energy: -10088.7417651638 LBFGS step = 0.000078673 Function value and RMS = -10088.7417651638 0.0000493714 after 16 LBFGS steps Proposed step size: 0.0000601862 New energy: -10088.7417652057 LBFGS step = 0.000060186 Function value and RMS = -10088.7417652057 0.0000447446 after 17 LBFGS steps Proposed step size: 0.0000028265 New energy: -10088.7417652085 LBFGS step = 0.000002826 Function value and RMS = -10088.7417652085 0.0000273095 after 18 LBFGS steps Proposed step size: 0.0000290047 New energy: -10088.7417651201 LBFGS step = 0.000029005 Function value and RMS = -10088.7417651201 0.0000240223 after 19 LBFGS steps Proposed step size: 0.0000413179 New energy: -10088.7417651424 LBFGS step = 0.000041318 Function value and RMS = -10088.7417651424 0.0000292823 after 20 LBFGS steps Proposed step size: 0.0001102089 New energy: -10088.7417651406 LBFGS step = 0.000110209 Function value and RMS = -10088.7417651406 0.0000847996 after 21 LBFGS steps Proposed step size: 0.0000241992 New energy: -10088.7417652272 LBFGS step = 0.000024199 Function value and RMS = -10088.7417652272 0.0000257766 after 22 LBFGS steps Proposed step size: 0.0000107327 New energy: -10088.7417651685 LBFGS step = 0.000010733 Function value and RMS = -10088.7417651685 0.0000212722 after 23 LBFGS steps Proposed step size: 0.0000354130 New energy: -10088.7417651555 LBFGS step = 0.000035413 Function value and RMS = -10088.7417651555 0.0000277082 after 24 LBFGS steps Proposed step size: 0.0000585506 New energy: -10088.7417652076 LBFGS step = 0.000058551 Function value and RMS = -10088.7417652076 0.0000365079 after 25 LBFGS steps Proposed step size: 0.0001347851 New energy: -10088.7417652318 LBFGS step = 0.000134785 Function value and RMS = -10088.7417652318 0.0000654239 after 26 LBFGS steps Proposed step size: 0.0000073675 New energy: -10088.7417652309 LBFGS step = 0.000007368 Function value and RMS = -10088.7417652309 0.0000229066 after 27 LBFGS steps Proposed step size: 0.0000040457 New energy: -10088.7417652225 LBFGS step = 0.000004046 Function value and RMS = -10088.7417652225 0.0000235540 after 28 LBFGS steps Proposed step size: 0.0000311628 New energy: -10088.7417652076 LBFGS step = 0.000031163 Function value and RMS = -10088.7417652076 0.0000298123 after 29 LBFGS steps Proposed step size: 0.0000900272 New energy: -10088.7417652113 LBFGS step = 0.000090027 Function value and RMS = -10088.7417652113 0.0000758182 after 30 LBFGS steps Proposed step size: 0.0000392292 New energy: -10088.7417651927 LBFGS step = 0.000039229 Function value and RMS = -10088.7417651927 0.0000289911 after 31 LBFGS steps Proposed step size: 0.0000344832 New energy: -10088.7417652532 LBFGS step = 0.000034483 Function value and RMS = -10088.7417652532 0.0000221864 after 32 LBFGS steps Proposed step size: 0.0000506172 New energy: -10088.7417652784 LBFGS step = 0.000050617 Function value and RMS = -10088.7417652784 0.0000279979 after 33 LBFGS steps Proposed step size: 0.0000724657 New energy: -10088.7417652374 LBFGS step = 0.000072466 Function value and RMS = -10088.7417652374 0.0000353945 after 34 LBFGS steps Proposed step size: 0.0001632535 New energy: -10088.7417652011 LBFGS step = 0.000163253 Function value and RMS = -10088.7417652011 0.0000959016 after 35 LBFGS steps Proposed step size: 0.0000242584 New energy: -10088.7417652681 LBFGS step = 0.000024258 Function value and RMS = -10088.7417652681 0.0000272826 after 36 LBFGS steps Proposed step size: 0.0000085434 New energy: -10088.7417651881 LBFGS step = 0.000008543 Function value and RMS = -10088.7417651881 0.0000232006 after 37 LBFGS steps Proposed step size: 0.0000225041 New energy: -10088.7417651936 LBFGS step = 0.000022504 Function value and RMS = -10088.7417651936 0.0000301489 after 38 LBFGS steps Proposed step size: 0.0000683153 New energy: -10088.7417652523 LBFGS step = 0.000068315 Function value and RMS = -10088.7417652523 0.0000368199 after 39 LBFGS steps Proposed step size: 0.0001846297 New energy: -10088.7417652877 LBFGS step = 0.000184630 Function value and RMS = -10088.7417652877 0.0001259128 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004385613 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0001259 Beginning of optimization cycle 150. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81193 -7.79829 -7.82557 -10088.741769172251 -10088.741769215092 -10088.741765287705 Predicted gradient component = 0.0000214204 Function value and RMS = -7.7982941100 0.0001391577 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0090184528 ,factor on device: 0.0090184528 ,G norm: 0.0090184528 Proposed step size: 0.0009018453 D,D2,D3,E+,E-,E = -7.82218 -7.79829 -7.84606 -10088.741769219749 -10088.741769177839 -10088.741765287705 Predicted gradient component = -0.0000209548 New energy: -7.7982941753 LBFGS step = 0.000008133 Function value and RMS = -7.7982941753 0.0001222304 after 1 LBFGS steps Eigenvalue % change = 0.000000838 Diagonal inverse Hessian elements = 0.0005747292 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798294 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798294 0.000000 0.500000 0.000996 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417652700 0.0001259128 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000211063 New energy: -10088.7417652104 LBFGS step = 0.000021106 Function value and RMS = -10088.7417652104 0.0000274094 after 1 LBFGS steps Proposed step size: 0.0000170644 New energy: -10088.7417651992 LBFGS step = 0.000017064 Function value and RMS = -10088.7417651992 0.0000215274 after 2 LBFGS steps Proposed step size: 0.0000655870 New energy: -10088.7417652579 LBFGS step = 0.000065587 Function value and RMS = -10088.7417652579 0.0000299791 after 3 LBFGS steps Proposed step size: 0.0000743699 New energy: -10088.7417652402 LBFGS step = 0.000074370 Function value and RMS = -10088.7417652402 0.0000368610 after 4 LBFGS steps Proposed step size: 0.0001935594 New energy: -10088.7417652914 LBFGS step = 0.000193559 Function value and RMS = -10088.7417652914 0.0001035646 after 5 LBFGS steps Proposed step size: 0.0000337991 New energy: -10088.7417652458 LBFGS step = 0.000033799 Function value and RMS = -10088.7417652458 0.0000281854 after 6 LBFGS steps Proposed step size: 0.0000082671 New energy: -10088.7417652998 LBFGS step = 0.000008267 Function value and RMS = -10088.7417652998 0.0000236656 after 7 LBFGS steps Proposed step size: 0.0000289503 New energy: -10088.7417653101 LBFGS step = 0.000028950 Function value and RMS = -10088.7417653101 0.0000331584 after 8 LBFGS steps Proposed step size: 0.0000771632 New energy: -10088.7417653026 LBFGS step = 0.000077163 Function value and RMS = -10088.7417653026 0.0000452704 after 9 LBFGS steps Proposed step size: 0.0001652090 New energy: -10088.7417653222 LBFGS step = 0.000165209 Function value and RMS = -10088.7417653222 0.0000532747 after 10 LBFGS steps Proposed step size: 0.0000320768 New energy: -10088.7417652244 LBFGS step = 0.000032077 Function value and RMS = -10088.7417652244 0.0000246962 after 11 LBFGS steps Proposed step size: 0.0000394798 New energy: -10088.7417652858 LBFGS step = 0.000039480 Function value and RMS = -10088.7417652858 0.0000277600 after 12 LBFGS steps Proposed step size: 0.0000413924 New energy: -10088.7417653007 LBFGS step = 0.000041392 Function value and RMS = -10088.7417653007 0.0000328144 after 13 LBFGS steps Proposed step size: 0.0001150597 New energy: -10088.7417652784 LBFGS step = 0.000115060 Function value and RMS = -10088.7417652784 0.0000761758 after 14 LBFGS steps Proposed step size: 0.0000264773 New energy: -10088.7417653035 LBFGS step = 0.000026477 Function value and RMS = -10088.7417653035 0.0000272784 after 15 LBFGS steps Proposed step size: 0.0000086542 New energy: -10088.7417652505 LBFGS step = 0.000008654 Function value and RMS = -10088.7417652505 0.0000237111 after 16 LBFGS steps Proposed step size: 0.0000323586 New energy: -10088.7417652644 LBFGS step = 0.000032359 Function value and RMS = -10088.7417652644 0.0000299602 after 17 LBFGS steps Proposed step size: 0.0000710595 New energy: -10088.7417653063 LBFGS step = 0.000071059 Function value and RMS = -10088.7417653063 0.0000380606 after 18 LBFGS steps Proposed step size: 0.0001536710 New energy: -10088.7417654181 LBFGS step = 0.000153671 Function value and RMS = -10088.7417654181 0.0000696622 after 19 LBFGS steps Proposed step size: 0.0000056726 New energy: -10088.7417653855 LBFGS step = 0.000005673 Function value and RMS = -10088.7417653855 0.0000249987 after 20 LBFGS steps Proposed step size: 0.0000147395 New energy: -10088.7417653631 LBFGS step = 0.000014739 Function value and RMS = -10088.7417653631 0.0000255794 after 21 LBFGS steps Proposed step size: 0.0000405937 New energy: -10088.7417653445 LBFGS step = 0.000040594 Function value and RMS = -10088.7417653445 0.0000313744 after 22 LBFGS steps Proposed step size: 0.0000904131 New energy: -10088.7417653408 LBFGS step = 0.000090413 Function value and RMS = -10088.7417653408 0.0000453426 after 23 LBFGS steps Proposed step size: 0.0001403225 New energy: -10088.7417653054 LBFGS step = 0.000140323 Function value and RMS = -10088.7417653054 0.0000464843 after 24 LBFGS steps Proposed step size: 0.0000024145 New energy: -10088.7417652626 LBFGS step = 0.000002415 Function value and RMS = -10088.7417652626 0.0000226256 after 25 LBFGS steps Proposed step size: 0.0000154820 New energy: -10088.7417653743 LBFGS step = 0.000015482 Function value and RMS = -10088.7417653743 0.0000267224 after 26 LBFGS steps Proposed step size: 0.0000393196 New energy: -10088.7417653883 LBFGS step = 0.000039320 Function value and RMS = -10088.7417653883 0.0000330755 after 27 LBFGS steps Proposed step size: 0.0001131619 New energy: -10088.7417653045 LBFGS step = 0.000113162 Function value and RMS = -10088.7417653045 0.0000649854 after 28 LBFGS steps Proposed step size: 0.0000339220 New energy: -10088.7417653445 LBFGS step = 0.000033922 Function value and RMS = -10088.7417653445 0.0000245755 after 29 LBFGS steps Proposed step size: 0.0000204747 New energy: -10088.7417654023 LBFGS step = 0.000020475 Function value and RMS = -10088.7417654023 0.0000228303 after 30 LBFGS steps Proposed step size: 0.0000401419 New energy: -10088.7417653427 LBFGS step = 0.000040142 Function value and RMS = -10088.7417653427 0.0000286651 after 31 LBFGS steps Proposed step size: 0.0000779664 New energy: -10088.7417653631 LBFGS step = 0.000077966 Function value and RMS = -10088.7417653631 0.0000552059 after 32 LBFGS steps Proposed step size: 0.0000495093 New energy: -10088.7417653678 LBFGS step = 0.000049509 Function value and RMS = -10088.7417653678 0.0000291394 after 33 LBFGS steps Proposed step size: 0.0000306663 New energy: -10088.7417653436 LBFGS step = 0.000030666 Function value and RMS = -10088.7417653436 0.0000217951 after 34 LBFGS steps Proposed step size: 0.0000316366 New energy: -10088.7417653883 LBFGS step = 0.000031637 Function value and RMS = -10088.7417653883 0.0000281910 after 35 LBFGS steps Proposed step size: 0.0000507666 New energy: -10088.7417653734 LBFGS step = 0.000050767 Function value and RMS = -10088.7417653734 0.0000456652 after 36 LBFGS steps Proposed step size: 0.0000278901 New energy: -10088.7417652644 LBFGS step = 0.000027890 Function value and RMS = -10088.7417652644 0.0000274138 after 37 LBFGS steps Proposed step size: 0.0000411521 New energy: -10088.7417653631 LBFGS step = 0.000041152 Function value and RMS = -10088.7417653631 0.0000232354 after 38 LBFGS steps Proposed step size: 0.0000350686 New energy: -10088.7417653576 LBFGS step = 0.000035069 Function value and RMS = -10088.7417653576 0.0000286603 after 39 LBFGS steps Proposed step size: 0.0000777212 New energy: -10088.7417653361 LBFGS step = 0.000077721 Function value and RMS = -10088.7417653361 0.0000439011 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007442180 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000439 Beginning of optimization cycle 151. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80076 -7.79831 -7.80320 -10088.741769229062 -10088.741769243963 -10088.741765336134 Predicted gradient component = 0.0000074506 Function value and RMS = -7.7983110440 0.0001846057 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0119638188 ,factor on device: 0.0119638188 ,G norm: 0.0119638188 Proposed step size: 0.0011963819 D,D2,D3,E+,E-,E = -7.77561 -7.79831 -7.75291 -10088.741769232787 -10088.741769215092 -10088.741765336134 Predicted gradient component = -0.0000088476 New energy: -7.7983109251 LBFGS step = 0.000014313 Function value and RMS = -7.7983109251 0.0006902901 after 1 LBFGS steps Eigenvalue % change = 0.000001524 Proposed step size: 0.000009669 D,D2,D3,E+,E-,E = -7.77375 -7.79831 -7.74919 -10088.741769202985 -10088.741769243032 -10088.741765336134 Predicted gradient component = 0.0000200234 New energy: -7.7983110978 LBFGS step = 0.000009669 Function value and RMS = -7.7983110978 0.0001062481 after 2 LBFGS steps Eigenvalue % change = 0.000002214 Diagonal inverse Hessian elements = 0.0002161302 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798311 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798311 -0.000000 0.500000 0.000634 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417653687 0.0000439011 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000323614 New energy: -10088.7417653510 LBFGS step = 0.000032361 Function value and RMS = -10088.7417653510 0.0000267379 after 1 LBFGS steps Proposed step size: 0.0000191048 New energy: -10088.7417654051 LBFGS step = 0.000019105 Function value and RMS = -10088.7417654051 0.0000239782 after 2 LBFGS steps Proposed step size: 0.0000268386 New energy: -10088.7417654032 LBFGS step = 0.000026839 Function value and RMS = -10088.7417654032 0.0000305161 after 3 LBFGS steps Proposed step size: 0.0000468324 New energy: -10088.7417653762 LBFGS step = 0.000046832 Function value and RMS = -10088.7417653762 0.0000358411 after 4 LBFGS steps Proposed step size: 0.0000390439 New energy: -10088.7417653548 LBFGS step = 0.000039044 Function value and RMS = -10088.7417653548 0.0000262103 after 5 LBFGS steps Proposed step size: 0.0000575680 New energy: -10088.7417653548 LBFGS step = 0.000057568 Function value and RMS = -10088.7417653548 0.0000299426 after 6 LBFGS steps Proposed step size: 0.0000308393 New energy: -10088.7417653613 LBFGS step = 0.000030839 Function value and RMS = -10088.7417653613 0.0000302665 after 7 LBFGS steps Proposed step size: 0.0000233310 New energy: -10088.7417654125 LBFGS step = 0.000023331 Function value and RMS = -10088.7417654125 0.0000275462 after 8 LBFGS steps Proposed step size: 0.0000639037 New energy: -10088.7417653836 LBFGS step = 0.000063904 Function value and RMS = -10088.7417653836 0.0000467516 after 9 LBFGS steps Proposed step size: 0.0000225876 New energy: -10088.7417654404 LBFGS step = 0.000022588 Function value and RMS = -10088.7417654404 0.0000264774 after 10 LBFGS steps Proposed step size: 0.0000127044 New energy: -10088.7417653613 LBFGS step = 0.000012704 Function value and RMS = -10088.7417653613 0.0000249795 after 11 LBFGS steps Proposed step size: 0.0000499575 New energy: -10088.7417654246 LBFGS step = 0.000049957 Function value and RMS = -10088.7417654246 0.0000345607 after 12 LBFGS steps Proposed step size: 0.0000625040 New energy: -10088.7417653892 LBFGS step = 0.000062504 Function value and RMS = -10088.7417653892 0.0000548958 after 13 LBFGS steps Proposed step size: 0.0000022504 New energy: -10088.7417653557 LBFGS step = 0.000002250 Function value and RMS = -10088.7417653557 0.0000255411 after 14 LBFGS steps Proposed step size: 0.0000188443 New energy: -10088.7417653967 LBFGS step = 0.000018844 Function value and RMS = -10088.7417653967 0.0000206124 after 15 LBFGS steps Proposed step size: 0.0000309227 New energy: -10088.7417653771 LBFGS step = 0.000030923 Function value and RMS = -10088.7417653771 0.0000264384 after 16 LBFGS steps Proposed step size: 0.0000591747 New energy: -10088.7417654190 LBFGS step = 0.000059175 Function value and RMS = -10088.7417654190 0.0000312362 after 17 LBFGS steps Proposed step size: 0.0001214696 New energy: -10088.7417653501 LBFGS step = 0.000121470 Function value and RMS = -10088.7417653501 0.0001274415 after 18 LBFGS steps Proposed step size: 0.0000366100 New energy: -10088.7417654712 LBFGS step = 0.000036610 Function value and RMS = -10088.7417654712 0.0000224301 after 19 LBFGS steps Proposed step size: 0.0000011721 New energy: -10088.7417653250 LBFGS step = 0.000001172 Function value and RMS = -10088.7417653250 0.0000177189 after 20 LBFGS steps Proposed step size: 0.0000258992 New energy: -10088.7417654321 LBFGS step = 0.000025899 Function value and RMS = -10088.7417654321 0.0000241306 after 21 LBFGS steps Proposed step size: 0.0000350731 New energy: -10088.7417654470 LBFGS step = 0.000035073 Function value and RMS = -10088.7417654470 0.0000297560 after 22 LBFGS steps Proposed step size: 0.0001126572 New energy: -10088.7417654749 LBFGS step = 0.000112657 Function value and RMS = -10088.7417654749 0.0000674607 after 23 LBFGS steps Proposed step size: 0.0000065343 New energy: -10088.7417654190 LBFGS step = 0.000006534 Function value and RMS = -10088.7417654190 0.0000216734 after 24 LBFGS steps Proposed step size: 0.0000051580 New energy: -10088.7417653902 LBFGS step = 0.000005158 Function value and RMS = -10088.7417653902 0.0000212198 after 25 LBFGS steps Proposed step size: 0.0000282465 New energy: -10088.7417654395 LBFGS step = 0.000028247 Function value and RMS = -10088.7417654395 0.0000273071 after 26 LBFGS steps Proposed step size: 0.0000629149 New energy: -10088.7417654330 LBFGS step = 0.000062915 Function value and RMS = -10088.7417654330 0.0000615025 after 27 LBFGS steps Proposed step size: 0.0000454340 New energy: -10088.7417654777 LBFGS step = 0.000045434 Function value and RMS = -10088.7417654777 0.0000285426 after 28 LBFGS steps Proposed step size: 0.0000372753 New energy: -10088.7417654349 LBFGS step = 0.000037275 Function value and RMS = -10088.7417654349 0.0000219026 after 29 LBFGS steps Proposed step size: 0.0000413038 New energy: -10088.7417654246 LBFGS step = 0.000041304 Function value and RMS = -10088.7417654246 0.0000277437 after 30 LBFGS steps Proposed step size: 0.0000644402 New energy: -10088.7417654190 LBFGS step = 0.000064440 Function value and RMS = -10088.7417654190 0.0000407718 after 31 LBFGS steps Proposed step size: 0.0000828362 New energy: -10088.7417654861 LBFGS step = 0.000082836 Function value and RMS = -10088.7417654861 0.0000346033 after 32 LBFGS steps Proposed step size: 0.0000247831 New energy: -10088.7417654432 LBFGS step = 0.000024783 Function value and RMS = -10088.7417654432 0.0000241345 after 33 LBFGS steps Proposed step size: 0.0000300909 New energy: -10088.7417654749 LBFGS step = 0.000030091 Function value and RMS = -10088.7417654749 0.0000320243 after 34 LBFGS steps Proposed step size: 0.0000273223 New energy: -10088.7417654330 LBFGS step = 0.000027322 Function value and RMS = -10088.7417654330 0.0000353305 after 35 LBFGS steps Proposed step size: 0.0000481351 New energy: -10088.7417654665 LBFGS step = 0.000048135 Function value and RMS = -10088.7417654665 0.0000305966 after 36 LBFGS steps Proposed step size: 0.0001212263 New energy: -10088.7417654889 LBFGS step = 0.000121226 Function value and RMS = -10088.7417654889 0.0000658851 after 37 LBFGS steps Proposed step size: 0.0000249291 New energy: -10088.7417655243 LBFGS step = 0.000024929 Function value and RMS = -10088.7417655243 0.0000263727 after 38 LBFGS steps Proposed step size: 0.0000100263 New energy: -10088.7417654879 LBFGS step = 0.000010026 Function value and RMS = -10088.7417654879 0.0000242159 after 39 LBFGS steps Proposed step size: 0.0000546986 New energy: -10088.7417654358 LBFGS step = 0.000054699 Function value and RMS = -10088.7417654358 0.0000306286 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0016176115 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000306 Beginning of optimization cycle 152. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83894 -7.79829 -7.87960 -10088.741769407876 -10088.741769302636 -10088.741765435785 Predicted gradient component = -0.0000526197 Function value and RMS = -7.7982870809 0.0001359091 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0088079162 ,factor on device: 0.0088079162 ,G norm: 0.0088079162 Proposed step size: 0.0008807916 D,D2,D3,E+,E-,E = -7.86688 -7.79829 -7.93548 -10088.741769395769 -10088.741769342683 -10088.741765435785 Predicted gradient component = -0.0000265427 New energy: -7.7982870876 LBFGS step = 0.000007758 Function value and RMS = -7.7982870876 0.0003352583 after 1 LBFGS steps Eigenvalue % change = 0.000000085 Proposed step size: 0.000003748 D,D2,D3,E+,E-,E = -7.84453 -7.79829 -7.89077 -10088.741769395769 -10088.741769320332 -10088.741765435785 Predicted gradient component = -0.0000377186 New energy: -7.7982871343 LBFGS step = 0.000003748 Function value and RMS = -7.7982871343 0.0001023900 after 2 LBFGS steps Eigenvalue % change = 0.000000599 Diagonal inverse Hessian elements = 0.0002125891 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798287 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798287 -0.000000 0.500000 0.000026 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417654600 0.0000306286 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000746187 New energy: -10088.7417655196 LBFGS step = 0.000074619 Function value and RMS = -10088.7417655196 0.0000586550 after 1 LBFGS steps Proposed step size: 0.0000408317 New energy: -10088.7417654209 LBFGS step = 0.000040832 Function value and RMS = -10088.7417654209 0.0000282986 after 2 LBFGS steps Proposed step size: 0.0000431770 New energy: -10088.7417654842 LBFGS step = 0.000043177 Function value and RMS = -10088.7417654842 0.0000210997 after 3 LBFGS steps Proposed step size: 0.0000435155 New energy: -10088.7417654768 LBFGS step = 0.000043515 Function value and RMS = -10088.7417654768 0.0000267199 after 4 LBFGS steps Proposed step size: 0.0000693638 New energy: -10088.7417655634 LBFGS step = 0.000069364 Function value and RMS = -10088.7417655634 0.0000369851 after 5 LBFGS steps Proposed step size: 0.0001038687 New energy: -10088.7417654535 LBFGS step = 0.000103869 Function value and RMS = -10088.7417654535 0.0000463445 after 6 LBFGS steps Proposed step size: 0.0000033148 New energy: -10088.7417654358 LBFGS step = 0.000003315 Function value and RMS = -10088.7417654358 0.0000226239 after 7 LBFGS steps Proposed step size: 0.0000051749 New energy: -10088.7417655177 LBFGS step = 0.000005175 Function value and RMS = -10088.7417655177 0.0000260680 after 8 LBFGS steps Proposed step size: 0.0000319291 New energy: -10088.7417654851 LBFGS step = 0.000031929 Function value and RMS = -10088.7417654851 0.0000315559 after 9 LBFGS steps Proposed step size: 0.0001107751 New energy: -10088.7417654525 LBFGS step = 0.000110775 Function value and RMS = -10088.7417654525 0.0000792534 after 10 LBFGS steps Proposed step size: 0.0000327397 New energy: -10088.7417655252 LBFGS step = 0.000032740 Function value and RMS = -10088.7417655252 0.0000257265 after 11 LBFGS steps Proposed step size: 0.0000299795 New energy: -10088.7417654963 LBFGS step = 0.000029980 Function value and RMS = -10088.7417654963 0.0000207706 after 12 LBFGS steps Proposed step size: 0.0000574167 New energy: -10088.7417655094 LBFGS step = 0.000057417 Function value and RMS = -10088.7417655094 0.0000278036 after 13 LBFGS steps Proposed step size: 0.0000737956 New energy: -10088.7417654926 LBFGS step = 0.000073796 Function value and RMS = -10088.7417654926 0.0000350502 after 14 LBFGS steps Proposed step size: 0.0001487778 New energy: -10088.7417655243 LBFGS step = 0.000148778 Function value and RMS = -10088.7417655243 0.0000605602 after 15 LBFGS steps Proposed step size: 0.0000158223 New energy: -10088.7417655569 LBFGS step = 0.000015822 Function value and RMS = -10088.7417655569 0.0000229041 after 16 LBFGS steps Proposed step size: 0.0000120029 New energy: -10088.7417654898 LBFGS step = 0.000012003 Function value and RMS = -10088.7417654898 0.0000238546 after 17 LBFGS steps Proposed step size: 0.0000214344 New energy: -10088.7417654861 LBFGS step = 0.000021434 Function value and RMS = -10088.7417654861 0.0000294508 after 18 LBFGS steps Proposed step size: 0.0000804208 New energy: -10088.7417654917 LBFGS step = 0.000080421 Function value and RMS = -10088.7417654917 0.0000624891 after 19 LBFGS steps Proposed step size: 0.0000603948 New energy: -10088.7417655140 LBFGS step = 0.000060395 Function value and RMS = -10088.7417655140 0.0000262732 after 20 LBFGS steps Proposed step size: 0.0000540944 New energy: -10088.7417655317 LBFGS step = 0.000054094 Function value and RMS = -10088.7417655317 0.0000203584 after 21 LBFGS steps Proposed step size: 0.0000598643 New energy: -10088.7417655624 LBFGS step = 0.000059864 Function value and RMS = -10088.7417655624 0.0000255817 after 22 LBFGS steps Proposed step size: 0.0000709414 New energy: -10088.7417655764 LBFGS step = 0.000070941 Function value and RMS = -10088.7417655764 0.0000441104 after 23 LBFGS steps Proposed step size: 0.0000436235 New energy: -10088.7417655131 LBFGS step = 0.000043624 Function value and RMS = -10088.7417655131 0.0000257976 after 24 LBFGS steps Proposed step size: 0.0000087057 New energy: -10088.7417655066 LBFGS step = 0.000008706 Function value and RMS = -10088.7417655066 0.0000201953 after 25 LBFGS steps Proposed step size: 0.0000142644 New energy: -10088.7417655746 LBFGS step = 0.000014264 Function value and RMS = -10088.7417655746 0.0000287598 after 26 LBFGS steps Proposed step size: 0.0000412465 New energy: -10088.7417654833 LBFGS step = 0.000041246 Function value and RMS = -10088.7417654833 0.0000394443 after 27 LBFGS steps Proposed step size: 0.0000353242 New energy: -10088.7417655047 LBFGS step = 0.000035324 Function value and RMS = -10088.7417655047 0.0000259349 after 28 LBFGS steps Proposed step size: 0.0000831288 New energy: -10088.7417655652 LBFGS step = 0.000083129 Function value and RMS = -10088.7417655652 0.0000239856 after 29 LBFGS steps Proposed step size: 0.0000499748 New energy: -10088.7417655652 LBFGS step = 0.000049975 Function value and RMS = -10088.7417655652 0.0000310743 after 30 LBFGS steps Proposed step size: 0.0000599127 New energy: -10088.7417655513 LBFGS step = 0.000059913 Function value and RMS = -10088.7417655513 0.0000279949 after 31 LBFGS steps Proposed step size: 0.0000923901 New energy: -10088.7417655177 LBFGS step = 0.000092390 Function value and RMS = -10088.7417655177 0.0000599974 after 32 LBFGS steps Proposed step size: 0.0000286774 New energy: -10088.7417655960 LBFGS step = 0.000028677 Function value and RMS = -10088.7417655960 0.0000226871 after 33 LBFGS steps Proposed step size: 0.0000104996 New energy: -10088.7417655699 LBFGS step = 0.000010500 Function value and RMS = -10088.7417655699 0.0000213500 after 34 LBFGS steps Proposed step size: 0.0000199242 New energy: -10088.7417656155 LBFGS step = 0.000019924 Function value and RMS = -10088.7417656155 0.0000323682 after 35 LBFGS steps Proposed step size: 0.0000836762 New energy: -10088.7417655764 LBFGS step = 0.000083676 Function value and RMS = -10088.7417655764 0.0000680213 after 36 LBFGS steps Proposed step size: 0.0000169615 New energy: -10088.7417656090 LBFGS step = 0.000016962 Function value and RMS = -10088.7417656090 0.0000272298 after 37 LBFGS steps Proposed step size: 0.0000498764 New energy: -10088.7417655922 LBFGS step = 0.000049876 Function value and RMS = -10088.7417655922 0.0000208084 after 38 LBFGS steps Proposed step size: 0.0000657238 New energy: -10088.7417656574 LBFGS step = 0.000065724 Function value and RMS = -10088.7417656574 0.0000271471 after 39 LBFGS steps Proposed step size: 0.0000697649 New energy: -10088.7417655857 LBFGS step = 0.000069765 Function value and RMS = -10088.7417655857 0.0000298171 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0030278056 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000298 Beginning of optimization cycle 153. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85105 -7.79824 -7.90386 -10088.741769487038 -10088.741769535467 -10088.741765585728 Predicted gradient component = 0.0000242144 Function value and RMS = -7.7982350488 0.0002634626 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0170743256 ,factor on device: 0.0170743256 ,G norm: 0.0170743256 Proposed step size: 0.0017074326 D,D2,D3,E+,E-,E = -7.88923 -7.79823 -7.98023 -10088.741769510321 -10088.741769550368 -10088.741765585728 Predicted gradient component = 0.0000200234 New energy: -7.7982337979 LBFGS step = 0.000029153 Function value and RMS = -7.7982337979 0.0017024279 after 1 LBFGS steps Eigenvalue % change = 0.000016040 Proposed step size: 0.000024659 D,D2,D3,E+,E-,E = -7.85384 -7.79824 -7.90945 -10088.741769491695 -10088.741769533604 -10088.741765585728 Predicted gradient component = 0.0000209548 New energy: -7.7982350729 LBFGS step = 0.000024659 Function value and RMS = -7.7982350729 0.0000752936 after 2 LBFGS steps Eigenvalue % change = 0.000016350 Diagonal inverse Hessian elements = 0.0002184573 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798235 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798235 -0.000000 0.500000 0.000588 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417655848 0.0000298171 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001845194 New energy: -10088.7417655550 LBFGS step = 0.000184519 Function value and RMS = -10088.7417655550 0.0001500132 after 1 LBFGS steps Proposed step size: 0.0000839058 New energy: -10088.7417655876 LBFGS step = 0.000083906 Function value and RMS = -10088.7417655876 0.0000240670 after 2 LBFGS steps Proposed step size: 0.0000104231 New energy: -10088.7417655829 LBFGS step = 0.000010423 Function value and RMS = -10088.7417655829 0.0000186617 after 3 LBFGS steps Proposed step size: 0.0000236692 New energy: -10088.7417656705 LBFGS step = 0.000023669 Function value and RMS = -10088.7417656705 0.0000243678 after 4 LBFGS steps Proposed step size: 0.0000523227 New energy: -10088.7417655215 LBFGS step = 0.000052323 Function value and RMS = -10088.7417655215 0.0000370938 after 5 LBFGS steps Proposed step size: 0.0001057589 New energy: -10088.7417655643 LBFGS step = 0.000105759 Function value and RMS = -10088.7417655643 0.0000263802 after 6 LBFGS steps Proposed step size: 0.0000597163 New energy: -10088.7417655755 LBFGS step = 0.000059716 Function value and RMS = -10088.7417655755 0.0000233970 after 7 LBFGS steps Proposed step size: 0.0000922421 New energy: -10088.7417656230 LBFGS step = 0.000092242 Function value and RMS = -10088.7417656230 0.0000342779 after 8 LBFGS steps Proposed step size: 0.0000164243 New energy: -10088.7417655811 LBFGS step = 0.000016424 Function value and RMS = -10088.7417655811 0.0000267331 after 9 LBFGS steps Proposed step size: 0.0000180556 New energy: -10088.7417655978 LBFGS step = 0.000018056 Function value and RMS = -10088.7417655978 0.0000262292 after 10 LBFGS steps Proposed step size: 0.0000406334 New energy: -10088.7417655829 LBFGS step = 0.000040633 Function value and RMS = -10088.7417655829 0.0000356840 after 11 LBFGS steps Proposed step size: 0.0000655888 New energy: -10088.7417655829 LBFGS step = 0.000065589 Function value and RMS = -10088.7417655829 0.0000350981 after 12 LBFGS steps Proposed step size: 0.0000342560 New energy: -10088.7417656295 LBFGS step = 0.000034256 Function value and RMS = -10088.7417656295 0.0000252443 after 13 LBFGS steps Proposed step size: 0.0000777325 New energy: -10088.7417655792 LBFGS step = 0.000077732 Function value and RMS = -10088.7417655792 0.0000279183 after 14 LBFGS steps Proposed step size: 0.0000462594 New energy: -10088.7417655503 LBFGS step = 0.000046259 Function value and RMS = -10088.7417655503 0.0000346214 after 15 LBFGS steps Proposed step size: 0.0000468457 New energy: -10088.7417656565 LBFGS step = 0.000046846 Function value and RMS = -10088.7417656565 0.0000285372 after 16 LBFGS steps Proposed step size: 0.0000725823 New energy: -10088.7417656789 LBFGS step = 0.000072582 Function value and RMS = -10088.7417656789 0.0000406117 after 17 LBFGS steps Proposed step size: 0.0000243214 New energy: -10088.7417656323 LBFGS step = 0.000024321 Function value and RMS = -10088.7417656323 0.0000270627 after 18 LBFGS steps Proposed step size: 0.0000144987 New energy: -10088.7417656081 LBFGS step = 0.000014499 Function value and RMS = -10088.7417656081 0.0000267078 after 19 LBFGS steps Proposed step size: 0.0000597777 New energy: -10088.7417656388 LBFGS step = 0.000059778 Function value and RMS = -10088.7417656388 0.0000350644 after 20 LBFGS steps Proposed step size: 0.0000900834 New energy: -10088.7417656668 LBFGS step = 0.000090083 Function value and RMS = -10088.7417656668 0.0000528240 after 21 LBFGS steps Proposed step size: 0.0000168984 New energy: -10088.7417656882 LBFGS step = 0.000016898 Function value and RMS = -10088.7417656882 0.0000265305 after 22 LBFGS steps Proposed step size: 0.0000423712 New energy: -10088.7417655792 LBFGS step = 0.000042371 Function value and RMS = -10088.7417655792 0.0000235933 after 23 LBFGS steps Proposed step size: 0.0000447013 New energy: -10088.7417656099 LBFGS step = 0.000044701 Function value and RMS = -10088.7417656099 0.0000269863 after 24 LBFGS steps Proposed step size: 0.0000722931 New energy: -10088.7417656584 LBFGS step = 0.000072293 Function value and RMS = -10088.7417656584 0.0000465733 after 25 LBFGS steps Proposed step size: 0.0001169725 New energy: -10088.7417656193 LBFGS step = 0.000116973 Function value and RMS = -10088.7417656193 0.0000352819 after 26 LBFGS steps Proposed step size: 0.0000154048 New energy: -10088.7417656602 LBFGS step = 0.000015405 Function value and RMS = -10088.7417656602 0.0000194668 after 27 LBFGS steps Proposed step size: 0.0000050890 New energy: -10088.7417656220 LBFGS step = 0.000005089 Function value and RMS = -10088.7417656220 0.0000224364 after 28 LBFGS steps Proposed step size: 0.0000379025 New energy: -10088.7417656211 LBFGS step = 0.000037902 Function value and RMS = -10088.7417656211 0.0000313002 after 29 LBFGS steps Proposed step size: 0.0000827331 New energy: -10088.7417656183 LBFGS step = 0.000082733 Function value and RMS = -10088.7417656183 0.0000310725 after 30 LBFGS steps Proposed step size: 0.0000622238 New energy: -10088.7417656658 LBFGS step = 0.000062224 Function value and RMS = -10088.7417656658 0.0000293266 after 31 LBFGS steps Proposed step size: 0.0000674752 New energy: -10088.7417655988 LBFGS step = 0.000067475 Function value and RMS = -10088.7417655988 0.0000258716 after 32 LBFGS steps Proposed step size: 0.0000564387 New energy: -10088.7417656304 LBFGS step = 0.000056439 Function value and RMS = -10088.7417656304 0.0000303805 after 33 LBFGS steps Proposed step size: 0.0000693046 New energy: -10088.7417656640 LBFGS step = 0.000069305 Function value and RMS = -10088.7417656640 0.0000497588 after 34 LBFGS steps Proposed step size: 0.0000191706 New energy: -10088.7417656463 LBFGS step = 0.000019171 Function value and RMS = -10088.7417656463 0.0000245052 after 35 LBFGS steps Proposed step size: 0.0000102089 New energy: -10088.7417656258 LBFGS step = 0.000010209 Function value and RMS = -10088.7417656258 0.0000236437 after 36 LBFGS steps Proposed step size: 0.0000298902 New energy: -10088.7417656304 LBFGS step = 0.000029890 Function value and RMS = -10088.7417656304 0.0000289782 after 37 LBFGS steps Proposed step size: 0.0000955007 New energy: -10088.7417656425 LBFGS step = 0.000095501 Function value and RMS = -10088.7417656425 0.0000603653 after 38 LBFGS steps Proposed step size: 0.0000507058 New energy: -10088.7417657580 LBFGS step = 0.000050706 Function value and RMS = -10088.7417657580 0.0000264122 after 39 LBFGS steps Proposed step size: 0.0000389959 New energy: -10088.7417656574 LBFGS step = 0.000038996 Function value and RMS = -10088.7417656574 0.0000218209 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006487242 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000218 Beginning of optimization cycle 154. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72998 -7.79813 -7.66182 -10088.741769508459 -10088.741769536398 -10088.741765657440 Predicted gradient component = 0.0000139698 Function value and RMS = -7.7981307701 0.0003337562 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0216298743 ,factor on device: 0.0216298743 ,G norm: 0.0216298743 Proposed step size: 0.0021629874 D,D2,D3,E+,E-,E = -7.75512 -7.79813 -7.71212 -10088.741769518703 -10088.741769551300 -10088.741765657440 Predicted gradient component = 0.0000162981 New energy: -7.7981269845 LBFGS step = 0.000046785 Function value and RMS = -7.7981269845 0.0029228705 after 1 LBFGS steps Eigenvalue % change = 0.000048544 Proposed step size: 0.000041588 D,D2,D3,E+,E-,E = -7.74581 -7.79813 -7.69349 -10088.741769521497 -10088.741769539192 -10088.741765657440 Predicted gradient component = 0.0000088476 New energy: -7.7981308274 LBFGS step = 0.000041588 Function value and RMS = -7.7981308274 0.0000692068 after 2 LBFGS steps Eigenvalue % change = 0.000049279 Diagonal inverse Hessian elements = 0.0002158066 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798131 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798131 -0.000000 0.500000 0.000057 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417656565 0.0000218209 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000531035 New energy: -10088.7417656733 LBFGS step = 0.000053104 Function value and RMS = -10088.7417656733 0.0000268724 after 1 LBFGS steps Proposed step size: 0.0000686854 New energy: -10088.7417656807 LBFGS step = 0.000068685 Function value and RMS = -10088.7417656807 0.0000409654 after 2 LBFGS steps Proposed step size: 0.0000733573 New energy: -10088.7417657180 LBFGS step = 0.000073357 Function value and RMS = -10088.7417657180 0.0000283493 after 3 LBFGS steps Proposed step size: 0.0000187828 New energy: -10088.7417656872 LBFGS step = 0.000018783 Function value and RMS = -10088.7417656872 0.0000213647 after 4 LBFGS steps Proposed step size: 0.0000334315 New energy: -10088.7417657226 LBFGS step = 0.000033431 Function value and RMS = -10088.7417657226 0.0000357583 after 5 LBFGS steps Proposed step size: 0.0000369818 New energy: -10088.7417656872 LBFGS step = 0.000036982 Function value and RMS = -10088.7417656872 0.0000348928 after 6 LBFGS steps Proposed step size: 0.0000386461 New energy: -10088.7417657012 LBFGS step = 0.000038646 Function value and RMS = -10088.7417657012 0.0000276136 after 7 LBFGS steps Proposed step size: 0.0001171650 New energy: -10088.7417656919 LBFGS step = 0.000117165 Function value and RMS = -10088.7417656919 0.0000379659 after 8 LBFGS steps Proposed step size: 0.0000585515 New energy: -10088.7417656574 LBFGS step = 0.000058552 Function value and RMS = -10088.7417656574 0.0000359421 after 9 LBFGS steps Proposed step size: 0.0000043765 New energy: -10088.7417657692 LBFGS step = 0.000004377 Function value and RMS = -10088.7417657692 0.0000271091 after 10 LBFGS steps Proposed step size: 0.0000560172 New energy: -10088.7417656714 LBFGS step = 0.000056017 Function value and RMS = -10088.7417656714 0.0000248077 after 11 LBFGS steps Proposed step size: 0.0000451746 New energy: -10088.7417656602 LBFGS step = 0.000045175 Function value and RMS = -10088.7417656602 0.0000386996 after 12 LBFGS steps Proposed step size: 0.0000320773 New energy: -10088.7417657245 LBFGS step = 0.000032077 Function value and RMS = -10088.7417657245 0.0000297153 after 13 LBFGS steps Proposed step size: 0.0001297952 New energy: -10088.7417657832 LBFGS step = 0.000129795 Function value and RMS = -10088.7417657832 0.0000281202 after 14 LBFGS steps Proposed step size: 0.0000546091 New energy: -10088.7417656770 LBFGS step = 0.000054609 Function value and RMS = -10088.7417656770 0.0000460712 after 15 LBFGS steps Proposed step size: 0.0000060752 New energy: -10088.7417656975 LBFGS step = 0.000006075 Function value and RMS = -10088.7417656975 0.0000278955 after 16 LBFGS steps Proposed step size: 0.0000351010 New energy: -10088.7417656993 LBFGS step = 0.000035101 Function value and RMS = -10088.7417656993 0.0000215774 after 17 LBFGS steps Proposed step size: 0.0000427919 New energy: -10088.7417656146 LBFGS step = 0.000042792 Function value and RMS = -10088.7417656146 0.0000250772 after 18 LBFGS steps Proposed step size: 0.0000895876 New energy: -10088.7417657543 LBFGS step = 0.000089588 Function value and RMS = -10088.7417657543 0.0000379425 after 19 LBFGS steps Proposed step size: 0.0001574025 New energy: -10088.7417657739 LBFGS step = 0.000157402 Function value and RMS = -10088.7417657739 0.0000633025 after 20 LBFGS steps Proposed step size: 0.0000343868 New energy: -10088.7417657264 LBFGS step = 0.000034387 Function value and RMS = -10088.7417657264 0.0000199825 after 21 LBFGS steps Proposed step size: 0.0000033341 New energy: -10088.7417657962 LBFGS step = 0.000003334 Function value and RMS = -10088.7417657962 0.0000189894 after 22 LBFGS steps Proposed step size: 0.0000295894 New energy: -10088.7417657385 LBFGS step = 0.000029589 Function value and RMS = -10088.7417657385 0.0000261679 after 23 LBFGS steps Proposed step size: 0.0000773774 New energy: -10088.7417657385 LBFGS step = 0.000077377 Function value and RMS = -10088.7417657385 0.0000575607 after 24 LBFGS steps Proposed step size: 0.0000503138 New energy: -10088.7417657301 LBFGS step = 0.000050314 Function value and RMS = -10088.7417657301 0.0000256863 after 25 LBFGS steps Proposed step size: 0.0000455802 New energy: -10088.7417657487 LBFGS step = 0.000045580 Function value and RMS = -10088.7417657487 0.0000197733 after 26 LBFGS steps Proposed step size: 0.0000549383 New energy: -10088.7417657347 LBFGS step = 0.000054938 Function value and RMS = -10088.7417657347 0.0000244457 after 27 LBFGS steps Proposed step size: 0.0000784728 New energy: -10088.7417657664 LBFGS step = 0.000078473 Function value and RMS = -10088.7417657664 0.0000341945 after 28 LBFGS steps Proposed step size: 0.0001285770 New energy: -10088.7417657282 LBFGS step = 0.000128577 Function value and RMS = -10088.7417657282 0.0000504300 after 29 LBFGS steps Proposed step size: 0.0000062531 New energy: -10088.7417657860 LBFGS step = 0.000006253 Function value and RMS = -10088.7417657860 0.0000241229 after 30 LBFGS steps Proposed step size: 0.0000039286 New energy: -10088.7417657068 LBFGS step = 0.000003929 Function value and RMS = -10088.7417657068 0.0000239732 after 31 LBFGS steps Proposed step size: 0.0000285972 New energy: -10088.7417657534 LBFGS step = 0.000028597 Function value and RMS = -10088.7417657534 0.0000279863 after 32 LBFGS steps Proposed step size: 0.0001032778 New energy: -10088.7417657766 LBFGS step = 0.000103278 Function value and RMS = -10088.7417657766 0.0000541017 after 33 LBFGS steps Proposed step size: 0.0000783729 New energy: -10088.7417657515 LBFGS step = 0.000078373 Function value and RMS = -10088.7417657515 0.0000242668 after 34 LBFGS steps Proposed step size: 0.0000439105 New energy: -10088.7417657766 LBFGS step = 0.000043911 Function value and RMS = -10088.7417657766 0.0000199384 after 35 LBFGS steps Proposed step size: 0.0000682568 New energy: -10088.7417657794 LBFGS step = 0.000068257 Function value and RMS = -10088.7417657794 0.0000264445 after 36 LBFGS steps Proposed step size: 0.0000781218 New energy: -10088.7417657906 LBFGS step = 0.000078122 Function value and RMS = -10088.7417657906 0.0000439015 after 37 LBFGS steps Proposed step size: 0.0000422476 New energy: -10088.7417658083 LBFGS step = 0.000042248 Function value and RMS = -10088.7417658083 0.0000280143 after 38 LBFGS steps Proposed step size: 0.0000372518 New energy: -10088.7417658176 LBFGS step = 0.000037252 Function value and RMS = -10088.7417658176 0.0000211496 after 39 LBFGS steps Proposed step size: 0.0000362792 New energy: -10088.7417657813 LBFGS step = 0.000036279 Function value and RMS = -10088.7417657813 0.0000286121 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007750755 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000286 Beginning of optimization cycle 155. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79331 -7.79809 -7.78853 -10088.741769639775 -10088.741769716144 -10088.741765781306 Predicted gradient component = 0.0000381842 Function value and RMS = -7.7980888523 0.0001295891 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0083983338 ,factor on device: 0.0083983338 ,G norm: 0.0083983338 Proposed step size: 0.0008398334 D,D2,D3,E+,E-,E = -7.78679 -7.79809 -7.77549 -10088.741769649088 -10088.741769700311 -10088.741765781306 Predicted gradient component = 0.0000256114 New energy: -7.7980888319 LBFGS step = 0.000007053 Function value and RMS = -7.7980888319 0.0003238749 after 1 LBFGS steps Eigenvalue % change = 0.000000261 Proposed step size: 0.000004077 D,D2,D3,E+,E-,E = -7.79238 -7.79809 -7.78666 -10088.741769645363 -10088.741769709624 -10088.741765781306 Predicted gradient component = 0.0000321306 New energy: -7.7980888673 LBFGS step = 0.000004077 Function value and RMS = -7.7980888673 0.0000712660 after 2 LBFGS steps Eigenvalue % change = 0.000000455 Diagonal inverse Hessian elements = 0.0002143212 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798089 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798089 -0.000000 0.500000 0.000901 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417657850 0.0000286121 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000717490 New energy: -10088.7417657720 LBFGS step = 0.000071749 Function value and RMS = -10088.7417657720 0.0000359029 after 1 LBFGS steps Proposed step size: 0.0000647719 New energy: -10088.7417657739 LBFGS step = 0.000064772 Function value and RMS = -10088.7417657739 0.0000267693 after 2 LBFGS steps Proposed step size: 0.0000952012 New energy: -10088.7417657804 LBFGS step = 0.000095201 Function value and RMS = -10088.7417657804 0.0000261892 after 3 LBFGS steps Proposed step size: 0.0000716940 New energy: -10088.7417657999 LBFGS step = 0.000071694 Function value and RMS = -10088.7417657999 0.0000326474 after 4 LBFGS steps Proposed step size: 0.0000397916 New energy: -10088.7417657301 LBFGS step = 0.000039792 Function value and RMS = -10088.7417657301 0.0000280887 after 5 LBFGS steps Proposed step size: 0.0000838081 New energy: -10088.7417658148 LBFGS step = 0.000083808 Function value and RMS = -10088.7417658148 0.0000325943 after 6 LBFGS steps Proposed step size: 0.0000360702 New energy: -10088.7417657645 LBFGS step = 0.000036070 Function value and RMS = -10088.7417657645 0.0000315586 after 7 LBFGS steps Proposed step size: 0.0000120567 New energy: -10088.7417658186 LBFGS step = 0.000012057 Function value and RMS = -10088.7417658186 0.0000252255 after 8 LBFGS steps Proposed step size: 0.0000914334 New energy: -10088.7417658111 LBFGS step = 0.000091433 Function value and RMS = -10088.7417658111 0.0000344452 after 9 LBFGS steps Proposed step size: 0.0000653811 New energy: -10088.7417657888 LBFGS step = 0.000065381 Function value and RMS = -10088.7417657888 0.0000371287 after 10 LBFGS steps Proposed step size: 0.0000388927 New energy: -10088.7417657878 LBFGS step = 0.000038893 Function value and RMS = -10088.7417657878 0.0000276263 after 11 LBFGS steps Proposed step size: 0.0001199858 New energy: -10088.7417657841 LBFGS step = 0.000119986 Function value and RMS = -10088.7417657841 0.0000267457 after 12 LBFGS steps Proposed step size: 0.0000572243 New energy: -10088.7417657888 LBFGS step = 0.000057224 Function value and RMS = -10088.7417657888 0.0000406512 after 13 LBFGS steps Proposed step size: 0.0000273901 New energy: -10088.7417658018 LBFGS step = 0.000027390 Function value and RMS = -10088.7417658018 0.0000296438 after 14 LBFGS steps Proposed step size: 0.0000612304 New energy: -10088.7417658027 LBFGS step = 0.000061230 Function value and RMS = -10088.7417658027 0.0000272438 after 15 LBFGS steps Proposed step size: 0.0000427710 New energy: -10088.7417657794 LBFGS step = 0.000042771 Function value and RMS = -10088.7417657794 0.0000366189 after 16 LBFGS steps Proposed step size: 0.0000339848 New energy: -10088.7417657981 LBFGS step = 0.000033985 Function value and RMS = -10088.7417657981 0.0000296530 after 17 LBFGS steps Proposed step size: 0.0001367150 New energy: -10088.7417657962 LBFGS step = 0.000136715 Function value and RMS = -10088.7417657962 0.0000404981 after 18 LBFGS steps Proposed step size: 0.0000608155 New energy: -10088.7417658232 LBFGS step = 0.000060815 Function value and RMS = -10088.7417658232 0.0000419312 after 19 LBFGS steps Proposed step size: 0.0000074728 New energy: -10088.7417657999 LBFGS step = 0.000007473 Function value and RMS = -10088.7417657999 0.0000252660 after 20 LBFGS steps Proposed step size: 0.0000256035 New energy: -10088.7417658111 LBFGS step = 0.000025604 Function value and RMS = -10088.7417658111 0.0000196564 after 21 LBFGS steps Proposed step size: 0.0000534082 New energy: -10088.7417657794 LBFGS step = 0.000053408 Function value and RMS = -10088.7417657794 0.0000251041 after 22 LBFGS steps Proposed step size: 0.0001032119 New energy: -10088.7417658875 LBFGS step = 0.000103212 Function value and RMS = -10088.7417658875 0.0000582900 after 23 LBFGS steps Proposed step size: 0.0000824345 New energy: -10088.7417658111 LBFGS step = 0.000082435 Function value and RMS = -10088.7417658111 0.0000224452 after 24 LBFGS steps Proposed step size: 0.0000336133 New energy: -10088.7417657897 LBFGS step = 0.000033613 Function value and RMS = -10088.7417657897 0.0000185538 after 25 LBFGS steps Proposed step size: 0.0000477894 New energy: -10088.7417657757 LBFGS step = 0.000047789 Function value and RMS = -10088.7417657757 0.0000247821 after 26 LBFGS steps Proposed step size: 0.0000898281 New energy: -10088.7417658595 LBFGS step = 0.000089828 Function value and RMS = -10088.7417658595 0.0000535143 after 27 LBFGS steps Proposed step size: 0.0000418508 New energy: -10088.7417657627 LBFGS step = 0.000041851 Function value and RMS = -10088.7417657627 0.0000259899 after 28 LBFGS steps Proposed step size: 0.0000356299 New energy: -10088.7417658297 LBFGS step = 0.000035630 Function value and RMS = -10088.7417658297 0.0000194587 after 29 LBFGS steps Proposed step size: 0.0000429957 New energy: -10088.7417658456 LBFGS step = 0.000042996 Function value and RMS = -10088.7417658456 0.0000231315 after 30 LBFGS steps Proposed step size: 0.0000884769 New energy: -10088.7417658251 LBFGS step = 0.000088477 Function value and RMS = -10088.7417658251 0.0000412481 after 31 LBFGS steps Proposed step size: 0.0000841562 New energy: -10088.7417658381 LBFGS step = 0.000084156 Function value and RMS = -10088.7417658381 0.0000246033 after 32 LBFGS steps Proposed step size: 0.0000334296 New energy: -10088.7417658670 LBFGS step = 0.000033430 Function value and RMS = -10088.7417658670 0.0000189560 after 33 LBFGS steps Proposed step size: 0.0000522077 New energy: -10088.7417658661 LBFGS step = 0.000052208 Function value and RMS = -10088.7417658661 0.0000296882 after 34 LBFGS steps Proposed step size: 0.0000419782 New energy: -10088.7417658176 LBFGS step = 0.000041978 Function value and RMS = -10088.7417658176 0.0000287374 after 35 LBFGS steps Proposed step size: 0.0000282026 New energy: -10088.7417658456 LBFGS step = 0.000028203 Function value and RMS = -10088.7417658456 0.0000236735 after 36 LBFGS steps Proposed step size: 0.0000900314 New energy: -10088.7417658316 LBFGS step = 0.000090031 Function value and RMS = -10088.7417658316 0.0000416924 after 37 LBFGS steps Proposed step size: 0.0000399162 New energy: -10088.7417659350 LBFGS step = 0.000039916 Function value and RMS = -10088.7417659350 0.0000273477 after 38 LBFGS steps Proposed step size: 0.0000064768 New energy: -10088.7417658381 LBFGS step = 0.000006477 Function value and RMS = -10088.7417658381 0.0000214510 after 39 LBFGS steps Proposed step size: 0.0000786150 New energy: -10088.7417658642 LBFGS step = 0.000078615 Function value and RMS = -10088.7417658642 0.0000257467 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0011568157 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000257 Beginning of optimization cycle 156. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81845 -7.79809 -7.83882 -10088.741769770160 -10088.741769776680 -10088.741765864193 Predicted gradient component = 0.0000032596 Function value and RMS = -7.7980850390 0.0002121247 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0137472520 ,factor on device: 0.0137472520 ,G norm: 0.0137472520 Proposed step size: 0.0013747252 D,D2,D3,E+,E-,E = -7.81659 -7.79808 -7.83510 -10088.741769767366 -10088.741769777611 -10088.741765864193 Predicted gradient component = 0.0000051223 New energy: -7.7980845459 LBFGS step = 0.000018899 Function value and RMS = -7.7980845459 0.0010954030 after 1 LBFGS steps Eigenvalue % change = 0.000006324 Proposed step size: 0.000015434 D,D2,D3,E+,E-,E = -7.82870 -7.79809 -7.85931 -10088.741769777611 -10088.741769779474 -10088.741765864193 Predicted gradient component = 0.0000009313 New energy: -7.7980850546 LBFGS step = 0.000015434 Function value and RMS = -7.7980850546 0.0000589276 after 2 LBFGS steps Eigenvalue % change = 0.000006524 Diagonal inverse Hessian elements = 0.0002147760 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798085 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798085 -0.000000 0.500000 0.000648 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417658605 0.0000257467 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000689512 New energy: -10088.7417659340 LBFGS step = 0.000068951 Function value and RMS = -10088.7417659340 0.0000483722 after 1 LBFGS steps Proposed step size: 0.0000011101 New energy: -10088.7417658716 LBFGS step = 0.000001110 Function value and RMS = -10088.7417658716 0.0000234291 after 2 LBFGS steps Proposed step size: 0.0000238468 New energy: -10088.7417658539 LBFGS step = 0.000023847 Function value and RMS = -10088.7417658539 0.0000158173 after 3 LBFGS steps Proposed step size: 0.0000455675 New energy: -10088.7417658707 LBFGS step = 0.000045568 Function value and RMS = -10088.7417658707 0.0000228600 after 4 LBFGS steps Proposed step size: 0.0000597922 New energy: -10088.7417658260 LBFGS step = 0.000059792 Function value and RMS = -10088.7417658260 0.0000236072 after 5 LBFGS steps Proposed step size: 0.0001356035 New energy: -10088.7417658176 LBFGS step = 0.000135603 Function value and RMS = -10088.7417658176 0.0000685807 after 6 LBFGS steps Proposed step size: 0.0000719193 New energy: -10088.7417658791 LBFGS step = 0.000071919 Function value and RMS = -10088.7417658791 0.0000207815 after 7 LBFGS steps Proposed step size: 0.0000024261 New energy: -10088.7417658800 LBFGS step = 0.000002426 Function value and RMS = -10088.7417658800 0.0000149599 after 8 LBFGS steps Proposed step size: 0.0000161721 New energy: -10088.7417658670 LBFGS step = 0.000016172 Function value and RMS = -10088.7417658670 0.0000197776 after 9 LBFGS steps Proposed step size: 0.0000675798 New energy: -10088.7417658446 LBFGS step = 0.000067580 Function value and RMS = -10088.7417658446 0.0000582818 after 10 LBFGS steps Proposed step size: 0.0000036320 New energy: -10088.7417658465 LBFGS step = 0.000003632 Function value and RMS = -10088.7417658465 0.0000232704 after 11 LBFGS steps Proposed step size: 0.0000293487 New energy: -10088.7417658288 LBFGS step = 0.000029349 Function value and RMS = -10088.7417658288 0.0000153654 after 12 LBFGS steps Proposed step size: 0.0000463478 New energy: -10088.7417658931 LBFGS step = 0.000046348 Function value and RMS = -10088.7417658931 0.0000194383 after 13 LBFGS steps Proposed step size: 0.0000547257 New energy: -10088.7417658530 LBFGS step = 0.000054726 Function value and RMS = -10088.7417658530 0.0000208312 after 14 LBFGS steps Proposed step size: 0.0001478864 New energy: -10088.7417658800 LBFGS step = 0.000147886 Function value and RMS = -10088.7417658800 0.0001248632 after 15 LBFGS steps Proposed step size: 0.0000486605 New energy: -10088.7417658465 LBFGS step = 0.000048660 Function value and RMS = -10088.7417658465 0.0000178591 after 16 LBFGS steps Proposed step size: 0.0000050878 New energy: -10088.7417658875 LBFGS step = 0.000005088 Function value and RMS = -10088.7417658875 0.0000142545 after 17 LBFGS steps Proposed step size: 0.0000192940 New energy: -10088.7417658418 LBFGS step = 0.000019294 Function value and RMS = -10088.7417658418 0.0000170128 after 18 LBFGS steps Proposed step size: 0.0000416948 New energy: -10088.7417658670 LBFGS step = 0.000041695 Function value and RMS = -10088.7417658670 0.0000370818 after 19 LBFGS steps Proposed step size: 0.0000403564 New energy: -10088.7417658912 LBFGS step = 0.000040356 Function value and RMS = -10088.7417658912 0.0000198161 after 20 LBFGS steps Proposed step size: 0.0000375133 New energy: -10088.7417658735 LBFGS step = 0.000037513 Function value and RMS = -10088.7417658735 0.0000151577 after 21 LBFGS steps Proposed step size: 0.0000492710 New energy: -10088.7417658800 LBFGS step = 0.000049271 Function value and RMS = -10088.7417658800 0.0000235726 after 22 LBFGS steps Proposed step size: 0.0000493808 New energy: -10088.7417659517 LBFGS step = 0.000049381 Function value and RMS = -10088.7417659517 0.0000267745 after 23 LBFGS steps Proposed step size: 0.0000186445 New energy: -10088.7417659499 LBFGS step = 0.000018644 Function value and RMS = -10088.7417659499 0.0000197715 after 24 LBFGS steps Proposed step size: 0.0000304764 New energy: -10088.7417659024 LBFGS step = 0.000030476 Function value and RMS = -10088.7417659024 0.0000286074 after 25 LBFGS steps Proposed step size: 0.0000116128 New energy: -10088.7417658139 LBFGS step = 0.000011613 Function value and RMS = -10088.7417658139 0.0000232367 after 26 LBFGS steps Proposed step size: 0.0000081325 New energy: -10088.7417659434 LBFGS step = 0.000008132 Function value and RMS = -10088.7417659434 0.0000198131 after 27 LBFGS steps Proposed step size: 0.0000721643 New energy: -10088.7417659415 LBFGS step = 0.000072164 Function value and RMS = -10088.7417659415 0.0000335605 after 28 LBFGS steps Proposed step size: 0.0000452783 New energy: -10088.7417659508 LBFGS step = 0.000045278 Function value and RMS = -10088.7417659508 0.0000364532 after 29 LBFGS steps Proposed step size: 0.0000044365 New energy: -10088.7417659732 LBFGS step = 0.000004436 Function value and RMS = -10088.7417659732 0.0000184630 after 30 LBFGS steps Proposed step size: 0.0000118430 New energy: -10088.7417658865 LBFGS step = 0.000011843 Function value and RMS = -10088.7417658865 0.0000136600 after 31 LBFGS steps Proposed step size: 0.0000311396 New energy: -10088.7417658437 LBFGS step = 0.000031140 Function value and RMS = -10088.7417658437 0.0000203719 after 32 LBFGS steps Proposed step size: 0.0000494518 New energy: -10088.7417659257 LBFGS step = 0.000049452 Function value and RMS = -10088.7417659257 0.0000222908 after 33 LBFGS steps Proposed step size: 0.0001271003 New energy: -10088.7417659564 LBFGS step = 0.000127100 Function value and RMS = -10088.7417659564 0.0001054932 after 34 LBFGS steps Proposed step size: 0.0000368668 New energy: -10088.7417659340 LBFGS step = 0.000036867 Function value and RMS = -10088.7417659340 0.0000180369 after 35 LBFGS steps Proposed step size: 0.0000014776 New energy: -10088.7417659517 LBFGS step = 0.000001478 Function value and RMS = -10088.7417659517 0.0000137697 after 36 LBFGS steps Proposed step size: 0.0000267597 New energy: -10088.7417658707 LBFGS step = 0.000026760 Function value and RMS = -10088.7417658707 0.0000189033 after 37 LBFGS steps Proposed step size: 0.0000389886 New energy: -10088.7417659387 LBFGS step = 0.000038989 Function value and RMS = -10088.7417659387 0.0000229303 after 38 LBFGS steps Proposed step size: 0.0001148608 New energy: -10088.7417658996 LBFGS step = 0.000114861 Function value and RMS = -10088.7417658996 0.0000698564 after 39 LBFGS steps Proposed step size: 0.0000170239 New energy: -10088.7417659387 LBFGS step = 0.000017024 Function value and RMS = -10088.7417659387 0.0000156810 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003161649 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000157 Beginning of optimization cycle 157. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.62194 -7.79804 -7.44585 -10088.741769711487 -10088.741769787855 -10088.741765938699 Predicted gradient component = 0.0000381842 Function value and RMS = -7.7980394647 0.0002507475 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0162502974 ,factor on device: 0.0162502974 ,G norm: 0.0162502974 Proposed step size: 0.0016250297 D,D2,D3,E+,E-,E = -7.61915 -7.79804 -7.44026 -10088.741769724526 -10088.741769772023 -10088.741765938699 Predicted gradient component = 0.0000237487 New energy: -7.7980383935 LBFGS step = 0.000026407 Function value and RMS = -7.7980383935 0.0015776134 after 1 LBFGS steps Eigenvalue % change = 0.000013736 Proposed step size: 0.000022432 D,D2,D3,E+,E-,E = -7.60052 -7.79804 -7.40301 -10088.741769712418 -10088.741769765504 -10088.741765938699 Predicted gradient component = 0.0000265427 New energy: -7.7980394850 LBFGS step = 0.000022432 Function value and RMS = -7.7980394850 0.0000585227 after 2 LBFGS steps Eigenvalue % change = 0.000013996 Diagonal inverse Hessian elements = 0.0002162945 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798039 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798039 0.000000 0.500000 0.001990 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417659396 0.0000156810 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000018554 New energy: -10088.7417659033 LBFGS step = 0.000001855 Function value and RMS = -10088.7417659033 0.0000139342 after 1 LBFGS steps Proposed step size: 0.0000247435 New energy: -10088.7417659219 LBFGS step = 0.000024744 Function value and RMS = -10088.7417659219 0.0000180641 after 2 LBFGS steps Proposed step size: 0.0000481362 New energy: -10088.7417658931 LBFGS step = 0.000048136 Function value and RMS = -10088.7417658931 0.0000458880 after 3 LBFGS steps Proposed step size: 0.0000202179 New energy: -10088.7417659108 LBFGS step = 0.000020218 Function value and RMS = -10088.7417659108 0.0000182635 after 4 LBFGS steps Proposed step size: 0.0000198383 New energy: -10088.7417659117 LBFGS step = 0.000019838 Function value and RMS = -10088.7417659117 0.0000135019 after 5 LBFGS steps Proposed step size: 0.0000267396 New energy: -10088.7417659294 LBFGS step = 0.000026740 Function value and RMS = -10088.7417659294 0.0000167468 after 6 LBFGS steps Proposed step size: 0.0000380930 New energy: -10088.7417659760 LBFGS step = 0.000038093 Function value and RMS = -10088.7417659760 0.0000191432 after 7 LBFGS steps Proposed step size: 0.0000882091 New energy: -10088.7417658670 LBFGS step = 0.000088209 Function value and RMS = -10088.7417658670 0.0000795069 after 8 LBFGS steps Proposed step size: 0.0000190052 New energy: -10088.7417659294 LBFGS step = 0.000019005 Function value and RMS = -10088.7417659294 0.0000162107 after 9 LBFGS steps Proposed step size: 0.0000021334 New energy: -10088.7417659499 LBFGS step = 0.000002133 Function value and RMS = -10088.7417659499 0.0000119725 after 10 LBFGS steps Proposed step size: 0.0000153573 New energy: -10088.7417659378 LBFGS step = 0.000015357 Function value and RMS = -10088.7417659378 0.0000156332 after 11 LBFGS steps Proposed step size: 0.0000304951 New energy: -10088.7417660216 LBFGS step = 0.000030495 Function value and RMS = -10088.7417660216 0.0000189979 after 12 LBFGS steps Proposed step size: 0.0000971795 New energy: -10088.7417658744 LBFGS step = 0.000097179 Function value and RMS = -10088.7417658744 0.0000636990 after 13 LBFGS steps Proposed step size: 0.0000055433 New energy: -10088.7417658791 LBFGS step = 0.000005543 Function value and RMS = -10088.7417658791 0.0000152193 after 14 LBFGS steps Proposed step size: 0.0000059769 New energy: -10088.7417659713 LBFGS step = 0.000005977 Function value and RMS = -10088.7417659713 0.0000127477 after 15 LBFGS steps Proposed step size: 0.0000288673 New energy: -10088.7417659042 LBFGS step = 0.000028867 Function value and RMS = -10088.7417659042 0.0000173403 after 16 LBFGS steps Proposed step size: 0.0000415156 New energy: -10088.7417659285 LBFGS step = 0.000041516 Function value and RMS = -10088.7417659285 0.0000317786 after 17 LBFGS steps Proposed step size: 0.0000416158 New energy: -10088.7417659229 LBFGS step = 0.000041616 Function value and RMS = -10088.7417659229 0.0000182432 after 18 LBFGS steps Proposed step size: 0.0000282661 New energy: -10088.7417659629 LBFGS step = 0.000028266 Function value and RMS = -10088.7417659629 0.0000141168 after 19 LBFGS steps Proposed step size: 0.0000330112 New energy: -10088.7417659257 LBFGS step = 0.000033011 Function value and RMS = -10088.7417659257 0.0000227788 after 20 LBFGS steps Proposed step size: 0.0000359935 New energy: -10088.7417659368 LBFGS step = 0.000035994 Function value and RMS = -10088.7417659368 0.0000243946 after 21 LBFGS steps Proposed step size: 0.0000138770 New energy: -10088.7417659312 LBFGS step = 0.000013877 Function value and RMS = -10088.7417659312 0.0000165455 after 22 LBFGS steps Proposed step size: 0.0000396888 New energy: -10088.7417659890 LBFGS step = 0.000039689 Function value and RMS = -10088.7417659890 0.0000184798 after 23 LBFGS steps Proposed step size: 0.0000272614 New energy: -10088.7417659806 LBFGS step = 0.000027261 Function value and RMS = -10088.7417659806 0.0000296217 after 24 LBFGS steps Proposed step size: 0.0000179739 New energy: -10088.7417659713 LBFGS step = 0.000017974 Function value and RMS = -10088.7417659713 0.0000220318 after 25 LBFGS steps Proposed step size: 0.0000566044 New energy: -10088.7417659461 LBFGS step = 0.000056604 Function value and RMS = -10088.7417659461 0.0000170077 after 26 LBFGS steps Proposed step size: 0.0000250113 New energy: -10088.7417659787 LBFGS step = 0.000025011 Function value and RMS = -10088.7417659787 0.0000245661 after 27 LBFGS steps Proposed step size: 0.0000203532 New energy: -10088.7417659489 LBFGS step = 0.000020353 Function value and RMS = -10088.7417659489 0.0000207725 after 28 LBFGS steps Proposed step size: 0.0000588296 New energy: -10088.7417659573 LBFGS step = 0.000058830 Function value and RMS = -10088.7417659573 0.0000329677 after 29 LBFGS steps Proposed step size: 0.0000354332 New energy: -10088.7417659219 LBFGS step = 0.000035433 Function value and RMS = -10088.7417659219 0.0000257215 after 30 LBFGS steps Proposed step size: 0.0000060793 New energy: -10088.7417659508 LBFGS step = 0.000006079 Function value and RMS = -10088.7417659508 0.0000153416 after 31 LBFGS steps Proposed step size: 0.0000109781 New energy: -10088.7417659778 LBFGS step = 0.000010978 Function value and RMS = -10088.7417659778 0.0000132320 after 32 LBFGS steps Proposed step size: 0.0000310670 New energy: -10088.7417659368 LBFGS step = 0.000031067 Function value and RMS = -10088.7417659368 0.0000190320 after 33 LBFGS steps Proposed step size: 0.0000629408 New energy: -10088.7417658912 LBFGS step = 0.000062941 Function value and RMS = -10088.7417658912 0.0000371945 after 34 LBFGS steps Proposed step size: 0.0000218298 New energy: -10088.7417659704 LBFGS step = 0.000021830 Function value and RMS = -10088.7417659704 0.0000158359 after 35 LBFGS steps Proposed step size: 0.0000165022 New energy: -10088.7417658977 LBFGS step = 0.000016502 Function value and RMS = -10088.7417658977 0.0000144978 after 36 LBFGS steps Proposed step size: 0.0000255321 New energy: -10088.7417659545 LBFGS step = 0.000025532 Function value and RMS = -10088.7417659545 0.0000185121 after 37 LBFGS steps Proposed step size: 0.0000477610 New energy: -10088.7417659322 LBFGS step = 0.000047761 Function value and RMS = -10088.7417659322 0.0000374908 after 38 LBFGS steps Proposed step size: 0.0000237207 New energy: -10088.7417659471 LBFGS step = 0.000023721 Function value and RMS = -10088.7417659471 0.0000180304 after 39 LBFGS steps Proposed step size: 0.0000138374 New energy: -10088.7417659862 LBFGS step = 0.000013837 Function value and RMS = -10088.7417659862 0.0000144112 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007018040 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000144 Beginning of optimization cycle 158. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76816 -7.79808 -7.73824 -10088.741769912653 -10088.741769827902 -10088.741765986197 Predicted gradient component = -0.0000423752 Function value and RMS = -7.7980826326 0.0001033247 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0066962088 ,factor on device: 0.0066962088 ,G norm: 0.0066962088 Proposed step size: 0.0006696209 D,D2,D3,E+,E-,E = -7.78120 -7.79808 -7.76432 -10088.741769910790 -10088.741769842803 -10088.741765986197 Predicted gradient component = -0.0000339933 New energy: -7.7980826040 LBFGS step = 0.000004484 Function value and RMS = -7.7980826040 0.0001879797 after 1 LBFGS steps Eigenvalue % change = 0.000000367 Diagonal inverse Hessian elements = 0.0002176856 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798083 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798083 0.000000 0.500000 0.000577 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417659853 0.0000144112 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000228592 New energy: -10088.7417659201 LBFGS step = 0.000022859 Function value and RMS = -10088.7417659201 0.0000184563 after 1 LBFGS steps Proposed step size: 0.0000427808 New energy: -10088.7417659815 LBFGS step = 0.000042781 Function value and RMS = -10088.7417659815 0.0000338395 after 2 LBFGS steps Proposed step size: 0.0000250669 New energy: -10088.7417659238 LBFGS step = 0.000025067 Function value and RMS = -10088.7417659238 0.0000176180 after 3 LBFGS steps Proposed step size: 0.0000236265 New energy: -10088.7417660048 LBFGS step = 0.000023627 Function value and RMS = -10088.7417660048 0.0000140916 after 4 LBFGS steps Proposed step size: 0.0000234584 New energy: -10088.7417658893 LBFGS step = 0.000023458 Function value and RMS = -10088.7417658893 0.0000182634 after 5 LBFGS steps Proposed step size: 0.0000394327 New energy: -10088.7417659461 LBFGS step = 0.000039433 Function value and RMS = -10088.7417659461 0.0000312495 after 6 LBFGS steps Proposed step size: 0.0000165680 New energy: -10088.7417659834 LBFGS step = 0.000016568 Function value and RMS = -10088.7417659834 0.0000172913 after 7 LBFGS steps Proposed step size: 0.0000122182 New energy: -10088.7417660039 LBFGS step = 0.000012218 Function value and RMS = -10088.7417660039 0.0000148571 after 8 LBFGS steps Proposed step size: 0.0000183649 New energy: -10088.7417659713 LBFGS step = 0.000018365 Function value and RMS = -10088.7417659713 0.0000192733 after 9 LBFGS steps Proposed step size: 0.0000375316 New energy: -10088.7417659909 LBFGS step = 0.000037532 Function value and RMS = -10088.7417659909 0.0000283765 after 10 LBFGS steps Proposed step size: 0.0000243630 New energy: -10088.7417660197 LBFGS step = 0.000024363 Function value and RMS = -10088.7417660197 0.0000175112 after 11 LBFGS steps Proposed step size: 0.0000322837 New energy: -10088.7417660132 LBFGS step = 0.000032284 Function value and RMS = -10088.7417660132 0.0000159784 after 12 LBFGS steps Proposed step size: 0.0000275571 New energy: -10088.7417659629 LBFGS step = 0.000027557 Function value and RMS = -10088.7417659629 0.0000209697 after 13 LBFGS steps Proposed step size: 0.0000436715 New energy: -10088.7417660505 LBFGS step = 0.000043671 Function value and RMS = -10088.7417660505 0.0000210475 after 14 LBFGS steps Proposed step size: 0.0000284501 New energy: -10088.7417659657 LBFGS step = 0.000028450 Function value and RMS = -10088.7417659657 0.0000195326 after 15 LBFGS steps Proposed step size: 0.0000242696 New energy: -10088.7417659806 LBFGS step = 0.000024270 Function value and RMS = -10088.7417659806 0.0000171805 after 16 LBFGS steps Proposed step size: 0.0000134580 New energy: -10088.7417659285 LBFGS step = 0.000013458 Function value and RMS = -10088.7417659285 0.0000170159 after 17 LBFGS steps Proposed step size: 0.0000247795 New energy: -10088.7417659843 LBFGS step = 0.000024779 Function value and RMS = -10088.7417659843 0.0000211474 after 18 LBFGS steps Proposed step size: 0.0000330228 New energy: -10088.7417659918 LBFGS step = 0.000033023 Function value and RMS = -10088.7417659918 0.0000179781 after 19 LBFGS steps Proposed step size: 0.0000261209 New energy: -10088.7417660020 LBFGS step = 0.000026121 Function value and RMS = -10088.7417660020 0.0000158905 after 20 LBFGS steps Proposed step size: 0.0000519086 New energy: -10088.7417659862 LBFGS step = 0.000051909 Function value and RMS = -10088.7417659862 0.0000293670 after 21 LBFGS steps Proposed step size: 0.0000190451 New energy: -10088.7417659499 LBFGS step = 0.000019045 Function value and RMS = -10088.7417659499 0.0000157473 after 22 LBFGS steps Proposed step size: 0.0000062482 New energy: -10088.7417659657 LBFGS step = 0.000006248 Function value and RMS = -10088.7417659657 0.0000147301 after 23 LBFGS steps Proposed step size: 0.0000222475 New energy: -10088.7417659964 LBFGS step = 0.000022247 Function value and RMS = -10088.7417659964 0.0000190314 after 24 LBFGS steps Proposed step size: 0.0000401344 New energy: -10088.7417659508 LBFGS step = 0.000040134 Function value and RMS = -10088.7417659508 0.0000381666 after 25 LBFGS steps Proposed step size: 0.0000042875 New energy: -10088.7417660384 LBFGS step = 0.000004288 Function value and RMS = -10088.7417660384 0.0000161921 after 26 LBFGS steps Proposed step size: 0.0000158497 New energy: -10088.7417659378 LBFGS step = 0.000015850 Function value and RMS = -10088.7417659378 0.0000121832 after 27 LBFGS steps Proposed step size: 0.0000241996 New energy: -10088.7417659946 LBFGS step = 0.000024200 Function value and RMS = -10088.7417659946 0.0000158600 after 28 LBFGS steps Proposed step size: 0.0000359737 New energy: -10088.7417660207 LBFGS step = 0.000035974 Function value and RMS = -10088.7417660207 0.0000187243 after 29 LBFGS steps Proposed step size: 0.0000917695 New energy: -10088.7417659592 LBFGS step = 0.000091769 Function value and RMS = -10088.7417659592 0.0000637245 after 30 LBFGS steps Proposed step size: 0.0000287331 New energy: -10088.7417659964 LBFGS step = 0.000028733 Function value and RMS = -10088.7417659964 0.0000135628 after 31 LBFGS steps Proposed step size: 0.0000040133 New energy: -10088.7417659499 LBFGS step = 0.000004013 Function value and RMS = -10088.7417659499 0.0000115366 after 32 LBFGS steps Proposed step size: 0.0000114237 New energy: -10088.7417660095 LBFGS step = 0.000011424 Function value and RMS = -10088.7417660095 0.0000155162 after 33 LBFGS steps Proposed step size: 0.0000324399 New energy: -10088.7417659778 LBFGS step = 0.000032440 Function value and RMS = -10088.7417659778 0.0000230467 after 34 LBFGS steps Proposed step size: 0.0000717718 New energy: -10088.7417660672 LBFGS step = 0.000071772 Function value and RMS = -10088.7417660672 0.0000317412 after 35 LBFGS steps Proposed step size: 0.0000105952 New energy: -10088.7417659797 LBFGS step = 0.000010595 Function value and RMS = -10088.7417659797 0.0000138965 after 36 LBFGS steps Proposed step size: 0.0000169993 New energy: -10088.7417660756 LBFGS step = 0.000016999 Function value and RMS = -10088.7417660756 0.0000154264 after 37 LBFGS steps Proposed step size: 0.0000231714 New energy: -10088.7417659154 LBFGS step = 0.000023171 Function value and RMS = -10088.7417659154 0.0000188802 after 38 LBFGS steps Proposed step size: 0.0000556594 New energy: -10088.7417660877 LBFGS step = 0.000055659 Function value and RMS = -10088.7417660877 0.0000373146 after 39 LBFGS steps Proposed step size: 0.0000452939 New energy: -10088.7417660272 LBFGS step = 0.000045294 Function value and RMS = -10088.7417660272 0.0000183534 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004658257 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000184 Beginning of optimization cycle 159. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87620 -7.79812 -7.95427 -10088.741769960150 -10088.741769970395 -10088.741766027175 Predicted gradient component = 0.0000051223 Function value and RMS = -7.7981214139 0.0001482339 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0096066570 ,factor on device: 0.0096066570 ,G norm: 0.0096066570 Proposed step size: 0.0009606657 D,D2,D3,E+,E-,E = -7.85291 -7.79812 -7.90770 -10088.741769962944 -10088.741769944318 -10088.741766027175 Predicted gradient component = -0.0000093132 New energy: -7.7981213293 LBFGS step = 0.000009229 Function value and RMS = -7.7981213293 0.0004464288 after 1 LBFGS steps Eigenvalue % change = 0.000001085 Proposed step size: 0.000006215 D,D2,D3,E+,E-,E = -7.85757 -7.79812 -7.91702 -10088.741769969463 -10088.741769942455 -10088.741766027175 Predicted gradient component = -0.0000135042 New energy: -7.7981214003 LBFGS step = 0.000006215 Function value and RMS = -7.7981214003 0.0000634836 after 2 LBFGS steps Eigenvalue % change = 0.000000910 Diagonal inverse Hessian elements = 0.0002199910 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798121 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798121 0.000000 0.500000 0.001615 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417660328 0.0000183534 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000066084 New energy: -10088.7417660616 LBFGS step = 0.000006608 Function value and RMS = -10088.7417660616 0.0000134996 after 1 LBFGS steps Proposed step size: 0.0000173663 New energy: -10088.7417660104 LBFGS step = 0.000017366 Function value and RMS = -10088.7417660104 0.0000200469 after 2 LBFGS steps Proposed step size: 0.0000296192 New energy: -10088.7417660160 LBFGS step = 0.000029619 Function value and RMS = -10088.7417660160 0.0000266163 after 3 LBFGS steps Proposed step size: 0.0000258692 New energy: -10088.7417660058 LBFGS step = 0.000025869 Function value and RMS = -10088.7417660058 0.0000202411 after 4 LBFGS steps Proposed step size: 0.0000677645 New energy: -10088.7417660225 LBFGS step = 0.000067764 Function value and RMS = -10088.7417660225 0.0000239660 after 5 LBFGS steps Proposed step size: 0.0000349858 New energy: -10088.7417659983 LBFGS step = 0.000034986 Function value and RMS = -10088.7417659983 0.0000266401 after 6 LBFGS steps Proposed step size: 0.0000009166 New energy: -10088.7417659778 LBFGS step = 0.000000917 Function value and RMS = -10088.7417659778 0.0000185701 after 7 LBFGS steps Proposed step size: 0.0000196649 New energy: -10088.7417659853 LBFGS step = 0.000019665 Function value and RMS = -10088.7417659853 0.0000151118 after 8 LBFGS steps Proposed step size: 0.0000224400 New energy: -10088.7417660654 LBFGS step = 0.000022440 Function value and RMS = -10088.7417660654 0.0000175847 after 9 LBFGS steps Proposed step size: 0.0000788936 New energy: -10088.7417660085 LBFGS step = 0.000078894 Function value and RMS = -10088.7417660085 0.0000410111 after 10 LBFGS steps Proposed step size: 0.0000154435 New energy: -10088.7417660384 LBFGS step = 0.000015443 Function value and RMS = -10088.7417660384 0.0000156844 after 11 LBFGS steps Proposed step size: 0.0000028140 New energy: -10088.7417660337 LBFGS step = 0.000002814 Function value and RMS = -10088.7417660337 0.0000143391 after 12 LBFGS steps Proposed step size: 0.0000187640 New energy: -10088.7417659396 LBFGS step = 0.000018764 Function value and RMS = -10088.7417659396 0.0000175497 after 13 LBFGS steps Proposed step size: 0.0000439100 New energy: -10088.7417660011 LBFGS step = 0.000043910 Function value and RMS = -10088.7417660011 0.0000463836 after 14 LBFGS steps Proposed step size: 0.0000049578 New energy: -10088.7417659769 LBFGS step = 0.000004958 Function value and RMS = -10088.7417659769 0.0000171241 after 15 LBFGS steps Proposed step size: 0.0000130078 New energy: -10088.7417659685 LBFGS step = 0.000013008 Function value and RMS = -10088.7417659685 0.0000122932 after 16 LBFGS steps Proposed step size: 0.0000230697 New energy: -10088.7417660225 LBFGS step = 0.000023070 Function value and RMS = -10088.7417660225 0.0000157735 after 17 LBFGS steps Proposed step size: 0.0000300389 New energy: -10088.7417660393 LBFGS step = 0.000030039 Function value and RMS = -10088.7417660393 0.0000173689 after 18 LBFGS steps Proposed step size: 0.0000815465 New energy: -10088.7417660458 LBFGS step = 0.000081547 Function value and RMS = -10088.7417660458 0.0000785591 after 19 LBFGS steps Proposed step size: 0.0000184526 New energy: -10088.7417660365 LBFGS step = 0.000018453 Function value and RMS = -10088.7417660365 0.0000160731 after 20 LBFGS steps Proposed step size: 0.0000021395 New energy: -10088.7417659909 LBFGS step = 0.000002140 Function value and RMS = -10088.7417659909 0.0000119227 after 21 LBFGS steps Proposed step size: 0.0000154747 New energy: -10088.7417659285 LBFGS step = 0.000015475 Function value and RMS = -10088.7417659285 0.0000162006 after 22 LBFGS steps Proposed step size: 0.0000319698 New energy: -10088.7417660058 LBFGS step = 0.000031970 Function value and RMS = -10088.7417660058 0.0000205730 after 23 LBFGS steps Proposed step size: 0.0000984699 New energy: -10088.7417660831 LBFGS step = 0.000098470 Function value and RMS = -10088.7417660831 0.0000661669 after 24 LBFGS steps Proposed step size: 0.0000091185 New energy: -10088.7417659992 LBFGS step = 0.000009118 Function value and RMS = -10088.7417659992 0.0000160307 after 25 LBFGS steps Proposed step size: 0.0000056782 New energy: -10088.7417660244 LBFGS step = 0.000005678 Function value and RMS = -10088.7417660244 0.0000135729 after 26 LBFGS steps Proposed step size: 0.0000279484 New energy: -10088.7417660393 LBFGS step = 0.000027948 Function value and RMS = -10088.7417660393 0.0000180067 after 27 LBFGS steps Proposed step size: 0.0000400216 New energy: -10088.7417660765 LBFGS step = 0.000040022 Function value and RMS = -10088.7417660765 0.0000291010 after 28 LBFGS steps Proposed step size: 0.0000611990 New energy: -10088.7417661026 LBFGS step = 0.000061199 Function value and RMS = -10088.7417661026 0.0000212372 after 29 LBFGS steps Proposed step size: 0.0000198710 New energy: -10088.7417660421 LBFGS step = 0.000019871 Function value and RMS = -10088.7417660421 0.0000154466 after 30 LBFGS steps Proposed step size: 0.0000360791 New energy: -10088.7417660067 LBFGS step = 0.000036079 Function value and RMS = -10088.7417660067 0.0000239078 after 31 LBFGS steps Proposed step size: 0.0000337173 New energy: -10088.7417660719 LBFGS step = 0.000033717 Function value and RMS = -10088.7417660719 0.0000302228 after 32 LBFGS steps Proposed step size: 0.0000251914 New energy: -10088.7417660803 LBFGS step = 0.000025191 Function value and RMS = -10088.7417660803 0.0000219805 after 33 LBFGS steps Proposed step size: 0.0000700476 New energy: -10088.7417661119 LBFGS step = 0.000070048 Function value and RMS = -10088.7417661119 0.0000235810 after 34 LBFGS steps Proposed step size: 0.0000294357 New energy: -10088.7417660058 LBFGS step = 0.000029436 Function value and RMS = -10088.7417660058 0.0000278776 after 35 LBFGS steps Proposed step size: 0.0000088886 New energy: -10088.7417660253 LBFGS step = 0.000008889 Function value and RMS = -10088.7417660253 0.0000215606 after 36 LBFGS steps Proposed step size: 0.0000486467 New energy: -10088.7417660207 LBFGS step = 0.000048647 Function value and RMS = -10088.7417660207 0.0000197831 after 37 LBFGS steps Proposed step size: 0.0000281662 New energy: -10088.7417660831 LBFGS step = 0.000028166 Function value and RMS = -10088.7417660831 0.0000265183 after 38 LBFGS steps Proposed step size: 0.0000177463 New energy: -10088.7417660868 LBFGS step = 0.000017746 Function value and RMS = -10088.7417660868 0.0000223336 after 39 LBFGS steps Proposed step size: 0.0000934153 New energy: -10088.7417660439 LBFGS step = 0.000093415 Function value and RMS = -10088.7417660439 0.0000357483 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009083481 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000357 Beginning of optimization cycle 160. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.68714 -7.79814 -7.57613 -10088.741769889370 -10088.741769885644 -10088.741766043939 Predicted gradient component = -0.0000018626 Function value and RMS = -7.7981399179 0.0001793182 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0116211464 ,factor on device: 0.0116211464 ,G norm: 0.0116211464 Proposed step size: 0.0011621146 D,D2,D3,E+,E-,E = -7.68807 -7.79814 -7.57800 -10088.741769892164 -10088.741769883782 -10088.741766043939 Predicted gradient component = -0.0000041910 New energy: -7.7981397187 LBFGS step = 0.000013505 Function value and RMS = -7.7981397187 0.0007321566 after 1 LBFGS steps Eigenvalue % change = 0.000002554 Proposed step size: 0.000010288 D,D2,D3,E+,E-,E = -7.71601 -7.79814 -7.63388 -10088.741769895889 -10088.741769907996 -10088.741766043939 Predicted gradient component = 0.0000060536 New energy: -7.7981399385 LBFGS step = 0.000010288 Function value and RMS = -7.7981399385 0.0000637817 after 2 LBFGS steps Eigenvalue % change = 0.000002818 Diagonal inverse Hessian elements = 0.0002156584 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798140 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798140 0.000000 0.500000 0.000531 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417660272 0.0000357483 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000256571 New energy: -10088.7417660262 LBFGS step = 0.000025657 Function value and RMS = -10088.7417660262 0.0000283368 after 1 LBFGS steps Proposed step size: 0.0000084800 New energy: -10088.7417661147 LBFGS step = 0.000008480 Function value and RMS = -10088.7417661147 0.0000177069 after 2 LBFGS steps Proposed step size: 0.0000095858 New energy: -10088.7417660775 LBFGS step = 0.000009586 Function value and RMS = -10088.7417660775 0.0000130878 after 3 LBFGS steps Proposed step size: 0.0000349296 New energy: -10088.7417660365 LBFGS step = 0.000034930 Function value and RMS = -10088.7417660365 0.0000191296 after 4 LBFGS steps Proposed step size: 0.0000661157 New energy: -10088.7417660840 LBFGS step = 0.000066116 Function value and RMS = -10088.7417660840 0.0000457055 after 5 LBFGS steps Proposed step size: 0.0000475654 New energy: -10088.7417660281 LBFGS step = 0.000047565 Function value and RMS = -10088.7417660281 0.0000189064 after 6 LBFGS steps Proposed step size: 0.0000306603 New energy: -10088.7417660551 LBFGS step = 0.000030660 Function value and RMS = -10088.7417660551 0.0000142021 after 7 LBFGS steps Proposed step size: 0.0000334741 New energy: -10088.7417660663 LBFGS step = 0.000033474 Function value and RMS = -10088.7417660663 0.0000187273 after 8 LBFGS steps Proposed step size: 0.0000523665 New energy: -10088.7417660682 LBFGS step = 0.000052367 Function value and RMS = -10088.7417660682 0.0000339228 after 9 LBFGS steps Proposed step size: 0.0000347328 New energy: -10088.7417660439 LBFGS step = 0.000034733 Function value and RMS = -10088.7417660439 0.0000187068 after 10 LBFGS steps Proposed step size: 0.0000179253 New energy: -10088.7417660989 LBFGS step = 0.000017925 Function value and RMS = -10088.7417660989 0.0000148984 after 11 LBFGS steps Proposed step size: 0.0000325530 New energy: -10088.7417661054 LBFGS step = 0.000032553 Function value and RMS = -10088.7417661054 0.0000246690 after 12 LBFGS steps Proposed step size: 0.0000366440 New energy: -10088.7417661138 LBFGS step = 0.000036644 Function value and RMS = -10088.7417661138 0.0000230502 after 13 LBFGS steps Proposed step size: 0.0000340190 New energy: -10088.7417660868 LBFGS step = 0.000034019 Function value and RMS = -10088.7417660868 0.0000179866 after 14 LBFGS steps Proposed step size: 0.0000822324 New energy: -10088.7417660654 LBFGS step = 0.000082232 Function value and RMS = -10088.7417660654 0.0000336777 after 15 LBFGS steps Proposed step size: 0.0000276028 New energy: -10088.7417660402 LBFGS step = 0.000027603 Function value and RMS = -10088.7417660402 0.0000230374 after 16 LBFGS steps Proposed step size: 0.0000017432 New energy: -10088.7417660374 LBFGS step = 0.000001743 Function value and RMS = -10088.7417660374 0.0000179161 after 17 LBFGS steps Proposed step size: 0.0000255826 New energy: -10088.7417659955 LBFGS step = 0.000025583 Function value and RMS = -10088.7417659955 0.0000218043 after 18 LBFGS steps Proposed step size: 0.0000550889 New energy: -10088.7417660849 LBFGS step = 0.000055089 Function value and RMS = -10088.7417660849 0.0000363050 after 19 LBFGS steps Proposed step size: 0.0000109505 New energy: -10088.7417660682 LBFGS step = 0.000010951 Function value and RMS = -10088.7417660682 0.0000203779 after 20 LBFGS steps Proposed step size: 0.0000438860 New energy: -10088.7417660337 LBFGS step = 0.000043886 Function value and RMS = -10088.7417660337 0.0000149978 after 21 LBFGS steps Proposed step size: 0.0000400628 New energy: -10088.7417661082 LBFGS step = 0.000040063 Function value and RMS = -10088.7417661082 0.0000186359 after 22 LBFGS steps Proposed step size: 0.0000638371 New energy: -10088.7417660244 LBFGS step = 0.000063837 Function value and RMS = -10088.7417660244 0.0000227592 after 23 LBFGS steps Proposed step size: 0.0001291066 New energy: -10088.7417660598 LBFGS step = 0.000129107 Function value and RMS = -10088.7417660598 0.0000931500 after 24 LBFGS steps Proposed step size: 0.0000533260 New energy: -10088.7417661455 LBFGS step = 0.000053326 Function value and RMS = -10088.7417661455 0.0000160953 after 25 LBFGS steps Proposed step size: 0.0000069781 New energy: -10088.7417660039 LBFGS step = 0.000006978 Function value and RMS = -10088.7417660039 0.0000133248 after 26 LBFGS steps Proposed step size: 0.0000126248 New energy: -10088.7417660300 LBFGS step = 0.000012625 Function value and RMS = -10088.7417660300 0.0000173943 after 27 LBFGS steps Proposed step size: 0.0000465840 New energy: -10088.7417660998 LBFGS step = 0.000046584 Function value and RMS = -10088.7417660998 0.0000284631 after 28 LBFGS steps Proposed step size: 0.0000845059 New energy: -10088.7417660225 LBFGS step = 0.000084506 Function value and RMS = -10088.7417660225 0.0000220834 after 29 LBFGS steps Proposed step size: 0.0000382272 New energy: -10088.7417661147 LBFGS step = 0.000038227 Function value and RMS = -10088.7417661147 0.0000152719 after 30 LBFGS steps Proposed step size: 0.0000594403 New energy: -10088.7417661306 LBFGS step = 0.000059440 Function value and RMS = -10088.7417661306 0.0000205583 after 31 LBFGS steps Proposed step size: 0.0000365153 New energy: -10088.7417660980 LBFGS step = 0.000036515 Function value and RMS = -10088.7417660980 0.0000265536 after 32 LBFGS steps Proposed step size: 0.0000236091 New energy: -10088.7417661054 LBFGS step = 0.000023609 Function value and RMS = -10088.7417661054 0.0000195796 after 33 LBFGS steps Proposed step size: 0.0000485582 New energy: -10088.7417660728 LBFGS step = 0.000048558 Function value and RMS = -10088.7417660728 0.0000267740 after 34 LBFGS steps Proposed step size: 0.0000170264 New energy: -10088.7417660952 LBFGS step = 0.000017026 Function value and RMS = -10088.7417660952 0.0000220193 after 35 LBFGS steps Proposed step size: 0.0000124831 New energy: -10088.7417660300 LBFGS step = 0.000012483 Function value and RMS = -10088.7417660300 0.0000195693 after 36 LBFGS steps Proposed step size: 0.0000836683 New energy: -10088.7417660691 LBFGS step = 0.000083668 Function value and RMS = -10088.7417660691 0.0000349964 after 37 LBFGS steps Proposed step size: 0.0000472911 New energy: -10088.7417660728 LBFGS step = 0.000047291 Function value and RMS = -10088.7417660728 0.0000301816 after 38 LBFGS steps Proposed step size: 0.0000048731 New energy: -10088.7417661231 LBFGS step = 0.000004873 Function value and RMS = -10088.7417661231 0.0000171024 after 39 LBFGS steps Proposed step size: 0.0000129019 New energy: -10088.7417661250 LBFGS step = 0.000012902 Function value and RMS = -10088.7417661250 0.0000129808 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006431401 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000130 Beginning of optimization cycle 161. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.70297 -7.79815 -7.60778 -10088.741769982502 -10088.741769970395 -10088.741766124964 Predicted gradient component = -0.0000060536 Function value and RMS = -7.7981549843 0.0001910946 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0123843455 ,factor on device: 0.0123843455 ,G norm: 0.0123843455 Proposed step size: 0.0012384345 D,D2,D3,E+,E-,E = -7.69738 -7.79815 -7.59661 -10088.741769964807 -10088.741769982502 -10088.741766124964 Predicted gradient component = 0.0000088476 New energy: -7.7981547557 LBFGS step = 0.000015337 Function value and RMS = -7.7981547557 0.0008070913 after 1 LBFGS steps Eigenvalue % change = 0.000002931 Proposed step size: 0.000011643 D,D2,D3,E+,E-,E = -7.70856 -7.79816 -7.61896 -10088.741769970395 -10088.741769988090 -10088.741766124964 Predicted gradient component = 0.0000088476 New energy: -7.7981550382 LBFGS step = 0.000011643 Function value and RMS = -7.7981550382 0.0000719716 after 2 LBFGS steps Eigenvalue % change = 0.000003622 Diagonal inverse Hessian elements = 0.0002198202 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798155 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798155 0.000000 0.500000 0.000090 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417661073 0.0000129808 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000283386 New energy: -10088.7417661510 LBFGS step = 0.000028339 Function value and RMS = -10088.7417661510 0.0000186417 after 1 LBFGS steps Proposed step size: 0.0000517452 New energy: -10088.7417661697 LBFGS step = 0.000051745 Function value and RMS = -10088.7417661697 0.0000284596 after 2 LBFGS steps Proposed step size: 0.0000883607 New energy: -10088.7417661361 LBFGS step = 0.000088361 Function value and RMS = -10088.7417661361 0.0000274058 after 3 LBFGS steps Proposed step size: 0.0000036344 New energy: -10088.7417660709 LBFGS step = 0.000003634 Function value and RMS = -10088.7417660709 0.0000143344 after 4 LBFGS steps Proposed step size: 0.0000074774 New energy: -10088.7417660877 LBFGS step = 0.000007477 Function value and RMS = -10088.7417660877 0.0000175275 after 5 LBFGS steps Proposed step size: 0.0000228323 New energy: -10088.7417660924 LBFGS step = 0.000022832 Function value and RMS = -10088.7417660924 0.0000213703 after 6 LBFGS steps Proposed step size: 0.0000594232 New energy: -10088.7417661138 LBFGS step = 0.000059423 Function value and RMS = -10088.7417661138 0.0000286064 after 7 LBFGS steps Proposed step size: 0.0000376433 New energy: -10088.7417660588 LBFGS step = 0.000037643 Function value and RMS = -10088.7417660588 0.0000188604 after 8 LBFGS steps Proposed step size: 0.0000259722 New energy: -10088.7417660812 LBFGS step = 0.000025972 Function value and RMS = -10088.7417660812 0.0000177417 after 9 LBFGS steps Proposed step size: 0.0000272842 New energy: -10088.7417660952 LBFGS step = 0.000027284 Function value and RMS = -10088.7417660952 0.0000204972 after 10 LBFGS steps Proposed step size: 0.0000434458 New energy: -10088.7417661343 LBFGS step = 0.000043446 Function value and RMS = -10088.7417661343 0.0000307665 after 11 LBFGS steps Proposed step size: 0.0000184932 New energy: -10088.7417661380 LBFGS step = 0.000018493 Function value and RMS = -10088.7417661380 0.0000171928 after 12 LBFGS steps Proposed step size: 0.0000168460 New energy: -10088.7417661129 LBFGS step = 0.000016846 Function value and RMS = -10088.7417661129 0.0000156014 after 13 LBFGS steps Proposed step size: 0.0000212933 New energy: -10088.7417661417 LBFGS step = 0.000021293 Function value and RMS = -10088.7417661417 0.0000182869 after 14 LBFGS steps Proposed step size: 0.0000695820 New energy: -10088.7417661082 LBFGS step = 0.000069582 Function value and RMS = -10088.7417661082 0.0000416372 after 15 LBFGS steps Proposed step size: 0.0000184421 New energy: -10088.7417661678 LBFGS step = 0.000018442 Function value and RMS = -10088.7417661678 0.0000171358 after 16 LBFGS steps Proposed step size: 0.0000120110 New energy: -10088.7417661138 LBFGS step = 0.000012011 Function value and RMS = -10088.7417661138 0.0000153625 after 17 LBFGS steps Proposed step size: 0.0000289404 New energy: -10088.7417661566 LBFGS step = 0.000028940 Function value and RMS = -10088.7417661566 0.0000184290 after 18 LBFGS steps Proposed step size: 0.0000538889 New energy: -10088.7417661417 LBFGS step = 0.000053889 Function value and RMS = -10088.7417661417 0.0000356347 after 19 LBFGS steps Proposed step size: 0.0000424885 New energy: -10088.7417661548 LBFGS step = 0.000042489 Function value and RMS = -10088.7417661548 0.0000191084 after 20 LBFGS steps Proposed step size: 0.0000255280 New energy: -10088.7417661007 LBFGS step = 0.000025528 Function value and RMS = -10088.7417661007 0.0000149116 after 21 LBFGS steps Proposed step size: 0.0000316852 New energy: -10088.7417661371 LBFGS step = 0.000031685 Function value and RMS = -10088.7417661371 0.0000212000 after 22 LBFGS steps Proposed step size: 0.0000436257 New energy: -10088.7417660858 LBFGS step = 0.000043626 Function value and RMS = -10088.7417660858 0.0000277173 after 23 LBFGS steps Proposed step size: 0.0000252830 New energy: -10088.7417661287 LBFGS step = 0.000025283 Function value and RMS = -10088.7417661287 0.0000185764 after 24 LBFGS steps Proposed step size: 0.0000437929 New energy: -10088.7417660793 LBFGS step = 0.000043793 Function value and RMS = -10088.7417660793 0.0000179669 after 25 LBFGS steps Proposed step size: 0.0000275421 New energy: -10088.7417661762 LBFGS step = 0.000027542 Function value and RMS = -10088.7417661762 0.0000226382 after 26 LBFGS steps Proposed step size: 0.0000244449 New energy: -10088.7417661119 LBFGS step = 0.000024445 Function value and RMS = -10088.7417661119 0.0000200028 after 27 LBFGS steps Proposed step size: 0.0000790053 New energy: -10088.7417660849 LBFGS step = 0.000079005 Function value and RMS = -10088.7417660849 0.0000422814 after 28 LBFGS steps Proposed step size: 0.0000255127 New energy: -10088.7417661212 LBFGS step = 0.000025513 Function value and RMS = -10088.7417661212 0.0000176638 after 29 LBFGS steps Proposed step size: 0.0000033544 New energy: -10088.7417660775 LBFGS step = 0.000003354 Function value and RMS = -10088.7417660775 0.0000144970 after 30 LBFGS steps Proposed step size: 0.0000263952 New energy: -10088.7417661119 LBFGS step = 0.000026395 Function value and RMS = -10088.7417661119 0.0000232040 after 31 LBFGS steps Proposed step size: 0.0000640546 New energy: -10088.7417661324 LBFGS step = 0.000064055 Function value and RMS = -10088.7417661324 0.0000375862 after 32 LBFGS steps Proposed step size: 0.0000039269 New energy: -10088.7417661436 LBFGS step = 0.000003927 Function value and RMS = -10088.7417661436 0.0000168578 after 33 LBFGS steps Proposed step size: 0.0000253360 New energy: -10088.7417661166 LBFGS step = 0.000025336 Function value and RMS = -10088.7417661166 0.0000130876 after 34 LBFGS steps Proposed step size: 0.0000385149 New energy: -10088.7417661352 LBFGS step = 0.000038515 Function value and RMS = -10088.7417661352 0.0000181548 after 35 LBFGS steps Proposed step size: 0.0000558127 New energy: -10088.7417661231 LBFGS step = 0.000055813 Function value and RMS = -10088.7417661231 0.0000218816 after 36 LBFGS steps Proposed step size: 0.0001294713 New energy: -10088.7417661538 LBFGS step = 0.000129471 Function value and RMS = -10088.7417661538 0.0000921835 after 37 LBFGS steps Proposed step size: 0.0000471172 New energy: -10088.7417661827 LBFGS step = 0.000047117 Function value and RMS = -10088.7417661827 0.0000167852 after 38 LBFGS steps Proposed step size: 0.0000045357 New energy: -10088.7417660989 LBFGS step = 0.000004536 Function value and RMS = -10088.7417660989 0.0000125476 after 39 LBFGS steps Proposed step size: 0.0000160991 New energy: -10088.7417661212 LBFGS step = 0.000016099 Function value and RMS = -10088.7417661212 0.0000167329 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0012650038 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000167 Beginning of optimization cycle 162. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.90786 -7.79827 -8.01745 -10088.741770100780 -10088.741770049557 -10088.741766121238 Predicted gradient component = -0.0000256114 Function value and RMS = -7.7982708635 0.0000862930 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0055924264 ,factor on device: 0.0055924264 ,G norm: 0.0055924264 Proposed step size: 0.0005592426 D,D2,D3,E+,E-,E = -7.87061 -7.79827 -7.94294 -10088.741770096123 -10088.741770016961 -10088.741766121238 Predicted gradient component = -0.0000395812 New energy: -7.7982708731 LBFGS step = 0.000003128 Function value and RMS = -7.7982708731 0.0000765955 after 1 LBFGS steps Eigenvalue % change = 0.000000123 Diagonal inverse Hessian elements = 0.0003640212 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798271 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798271 0.000000 0.500000 0.000420 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417661259 0.0000167329 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000354305 New energy: -10088.7417661492 LBFGS step = 0.000035430 Function value and RMS = -10088.7417661492 0.0000193788 after 1 LBFGS steps Proposed step size: 0.0001249567 New energy: -10088.7417661296 LBFGS step = 0.000124957 Function value and RMS = -10088.7417661296 0.0000615976 after 2 LBFGS steps Proposed step size: 0.0000105522 New energy: -10088.7417661604 LBFGS step = 0.000010552 Function value and RMS = -10088.7417661604 0.0000149298 after 3 LBFGS steps Proposed step size: 0.0000057240 New energy: -10088.7417661538 LBFGS step = 0.000005724 Function value and RMS = -10088.7417661538 0.0000133599 after 4 LBFGS steps Proposed step size: 0.0000297530 New energy: -10088.7417661436 LBFGS step = 0.000029753 Function value and RMS = -10088.7417661436 0.0000175486 after 5 LBFGS steps Proposed step size: 0.0000454534 New energy: -10088.7417661250 LBFGS step = 0.000045453 Function value and RMS = -10088.7417661250 0.0000379631 after 6 LBFGS steps Proposed step size: 0.0000289372 New energy: -10088.7417661957 LBFGS step = 0.000028937 Function value and RMS = -10088.7417661957 0.0000172921 after 7 LBFGS steps Proposed step size: 0.0000226041 New energy: -10088.7417661492 LBFGS step = 0.000022604 Function value and RMS = -10088.7417661492 0.0000134064 after 8 LBFGS steps Proposed step size: 0.0000254043 New energy: -10088.7417661203 LBFGS step = 0.000025404 Function value and RMS = -10088.7417661203 0.0000173998 after 9 LBFGS steps Proposed step size: 0.0000485264 New energy: -10088.7417661268 LBFGS step = 0.000048526 Function value and RMS = -10088.7417661268 0.0000263652 after 10 LBFGS steps Proposed step size: 0.0000631739 New energy: -10088.7417661557 LBFGS step = 0.000063174 Function value and RMS = -10088.7417661557 0.0000234786 after 11 LBFGS steps Proposed step size: 0.0000087514 New energy: -10088.7417661296 LBFGS step = 0.000008751 Function value and RMS = -10088.7417661296 0.0000136520 after 12 LBFGS steps Proposed step size: 0.0000131510 New energy: -10088.7417661427 LBFGS step = 0.000013151 Function value and RMS = -10088.7417661427 0.0000169783 after 13 LBFGS steps Proposed step size: 0.0000209556 New energy: -10088.7417661669 LBFGS step = 0.000020956 Function value and RMS = -10088.7417661669 0.0000219606 after 14 LBFGS steps Proposed step size: 0.0000444989 New energy: -10088.7417661510 LBFGS step = 0.000044499 Function value and RMS = -10088.7417661510 0.0000186497 after 15 LBFGS steps Proposed step size: 0.0000662109 New energy: -10088.7417661678 LBFGS step = 0.000066211 Function value and RMS = -10088.7417661678 0.0000375275 after 16 LBFGS steps Proposed step size: 0.0000267583 New energy: -10088.7417661259 LBFGS step = 0.000026758 Function value and RMS = -10088.7417661259 0.0000147936 after 17 LBFGS steps Proposed step size: 0.0000079570 New energy: -10088.7417662088 LBFGS step = 0.000007957 Function value and RMS = -10088.7417662088 0.0000137011 after 18 LBFGS steps Proposed step size: 0.0000233934 New energy: -10088.7417661743 LBFGS step = 0.000023393 Function value and RMS = -10088.7417661743 0.0000163875 after 19 LBFGS steps Proposed step size: 0.0000547926 New energy: -10088.7417661678 LBFGS step = 0.000054793 Function value and RMS = -10088.7417661678 0.0000446684 after 20 LBFGS steps Proposed step size: 0.0000148919 New energy: -10088.7417661995 LBFGS step = 0.000014892 Function value and RMS = -10088.7417661995 0.0000180470 after 21 LBFGS steps Proposed step size: 0.0000215431 New energy: -10088.7417661613 LBFGS step = 0.000021543 Function value and RMS = -10088.7417661613 0.0000131590 after 22 LBFGS steps Proposed step size: 0.0000348320 New energy: -10088.7417661287 LBFGS step = 0.000034832 Function value and RMS = -10088.7417661287 0.0000167813 after 23 LBFGS steps Proposed step size: 0.0000481600 New energy: -10088.7417662023 LBFGS step = 0.000048160 Function value and RMS = -10088.7417662023 0.0000200985 after 24 LBFGS steps Proposed step size: 0.0001208137 New energy: -10088.7417661846 LBFGS step = 0.000120814 Function value and RMS = -10088.7417661846 0.0000605511 after 25 LBFGS steps Proposed step size: 0.0000271003 New energy: -10088.7417662293 LBFGS step = 0.000027100 Function value and RMS = -10088.7417662293 0.0000141874 after 26 LBFGS steps Proposed step size: 0.0000048834 New energy: -10088.7417662255 LBFGS step = 0.000004883 Function value and RMS = -10088.7417662255 0.0000128438 after 27 LBFGS steps Proposed step size: 0.0000178770 New energy: -10088.7417661631 LBFGS step = 0.000017877 Function value and RMS = -10088.7417661631 0.0000169215 after 28 LBFGS steps Proposed step size: 0.0000487524 New energy: -10088.7417662414 LBFGS step = 0.000048752 Function value and RMS = -10088.7417662414 0.0000357283 after 29 LBFGS steps Proposed step size: 0.0000485072 New energy: -10088.7417662181 LBFGS step = 0.000048507 Function value and RMS = -10088.7417662181 0.0000176035 after 30 LBFGS steps Proposed step size: 0.0000426493 New energy: -10088.7417661613 LBFGS step = 0.000042649 Function value and RMS = -10088.7417661613 0.0000135532 after 31 LBFGS steps Proposed step size: 0.0000462220 New energy: -10088.7417661818 LBFGS step = 0.000046222 Function value and RMS = -10088.7417661818 0.0000174708 after 32 LBFGS steps Proposed step size: 0.0000628321 New energy: -10088.7417662079 LBFGS step = 0.000062832 Function value and RMS = -10088.7417662079 0.0000339527 after 33 LBFGS steps Proposed step size: 0.0000131838 New energy: -10088.7417661427 LBFGS step = 0.000013184 Function value and RMS = -10088.7417661427 0.0000177027 after 34 LBFGS steps Proposed step size: 0.0000096317 New energy: -10088.7417661557 LBFGS step = 0.000009632 Function value and RMS = -10088.7417661557 0.0000148802 after 35 LBFGS steps Proposed step size: 0.0000182418 New energy: -10088.7417661799 LBFGS step = 0.000018242 Function value and RMS = -10088.7417661799 0.0000175642 after 36 LBFGS steps Proposed step size: 0.0000555626 New energy: -10088.7417662013 LBFGS step = 0.000055563 Function value and RMS = -10088.7417662013 0.0000380191 after 37 LBFGS steps Proposed step size: 0.0000315211 New energy: -10088.7417661576 LBFGS step = 0.000031521 Function value and RMS = -10088.7417661576 0.0000164615 after 38 LBFGS steps Proposed step size: 0.0000253350 New energy: -10088.7417661464 LBFGS step = 0.000025335 Function value and RMS = -10088.7417661464 0.0000137926 after 39 LBFGS steps Proposed step size: 0.0000366813 New energy: -10088.7417661240 LBFGS step = 0.000036681 Function value and RMS = -10088.7417661240 0.0000170558 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014083312 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000171 Beginning of optimization cycle 163. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86223 -7.79830 -7.92615 -10088.741770075634 -10088.741770034656 -10088.741766124032 Predicted gradient component = -0.0000204891 Function value and RMS = -7.7982966739 0.0000943419 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0061140518 ,factor on device: 0.0061140518 ,G norm: 0.0061140518 Proposed step size: 0.0006114052 D,D2,D3,E+,E-,E = -7.86688 -7.79830 -7.93547 -10088.741770059802 -10088.741770055145 -10088.741766124032 Predicted gradient component = -0.0000023283 New energy: -7.7982966908 LBFGS step = 0.000003738 Function value and RMS = -7.7982966908 0.0000806224 after 1 LBFGS steps Eigenvalue % change = 0.000000218 Diagonal inverse Hessian elements = 0.0004373615 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798297 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798297 0.000000 0.500000 0.003702 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417661194 0.0000170558 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000512731 New energy: -10088.7417662153 LBFGS step = 0.000051273 Function value and RMS = -10088.7417662153 0.0000306413 after 1 LBFGS steps Proposed step size: 0.0000380601 New energy: -10088.7417661697 LBFGS step = 0.000038060 Function value and RMS = -10088.7417661697 0.0000177092 after 2 LBFGS steps Proposed step size: 0.0000183942 New energy: -10088.7417661827 LBFGS step = 0.000018394 Function value and RMS = -10088.7417661827 0.0000138965 after 3 LBFGS steps Proposed step size: 0.0000223893 New energy: -10088.7417661613 LBFGS step = 0.000022389 Function value and RMS = -10088.7417661613 0.0000216723 after 4 LBFGS steps Proposed step size: 0.0000278031 New energy: -10088.7417661920 LBFGS step = 0.000027803 Function value and RMS = -10088.7417661920 0.0000218133 after 5 LBFGS steps Proposed step size: 0.0000229171 New energy: -10088.7417662349 LBFGS step = 0.000022917 Function value and RMS = -10088.7417662349 0.0000165993 after 6 LBFGS steps Proposed step size: 0.0000652033 New energy: -10088.7417661725 LBFGS step = 0.000065203 Function value and RMS = -10088.7417661725 0.0000268509 after 7 LBFGS steps Proposed step size: 0.0000316021 New energy: -10088.7417661855 LBFGS step = 0.000031602 Function value and RMS = -10088.7417661855 0.0000210687 after 8 LBFGS steps Proposed step size: 0.0000049081 New energy: -10088.7417662479 LBFGS step = 0.000004908 Function value and RMS = -10088.7417662479 0.0000168293 after 9 LBFGS steps Proposed step size: 0.0000550139 New energy: -10088.7417662386 LBFGS step = 0.000055014 Function value and RMS = -10088.7417662386 0.0000219276 after 10 LBFGS steps Proposed step size: 0.0000447451 New energy: -10088.7417662200 LBFGS step = 0.000044745 Function value and RMS = -10088.7417662200 0.0000356970 after 11 LBFGS steps Proposed step size: 0.0000007053 New energy: -10088.7417661631 LBFGS step = 0.000000705 Function value and RMS = -10088.7417661631 0.0000191576 after 12 LBFGS steps Proposed step size: 0.0000206013 New energy: -10088.7417661287 LBFGS step = 0.000020601 Function value and RMS = -10088.7417661287 0.0000139897 after 13 LBFGS steps Proposed step size: 0.0000374503 New energy: -10088.7417662321 LBFGS step = 0.000037450 Function value and RMS = -10088.7417662321 0.0000202821 after 14 LBFGS steps Proposed step size: 0.0000577250 New energy: -10088.7417662116 LBFGS step = 0.000057725 Function value and RMS = -10088.7417662116 0.0000209340 after 15 LBFGS steps Proposed step size: 0.0001063921 New energy: -10088.7417662265 LBFGS step = 0.000106392 Function value and RMS = -10088.7417662265 0.0000721620 after 16 LBFGS steps Proposed step size: 0.0000233182 New energy: -10088.7417663122 LBFGS step = 0.000023318 Function value and RMS = -10088.7417663122 0.0000202629 after 17 LBFGS steps Proposed step size: 0.0000032156 New energy: -10088.7417661836 LBFGS step = 0.000003216 Function value and RMS = -10088.7417661836 0.0000118697 after 18 LBFGS steps Proposed step size: 0.0000200795 New energy: -10088.7417662069 LBFGS step = 0.000020079 Function value and RMS = -10088.7417662069 0.0000162184 after 19 LBFGS steps Proposed step size: 0.0000398332 New energy: -10088.7417662116 LBFGS step = 0.000039833 Function value and RMS = -10088.7417662116 0.0000258933 after 20 LBFGS steps Proposed step size: 0.0000702497 New energy: -10088.7417661985 LBFGS step = 0.000070250 Function value and RMS = -10088.7417661985 0.0000194529 after 21 LBFGS steps Proposed step size: 0.0000387153 New energy: -10088.7417662162 LBFGS step = 0.000038715 Function value and RMS = -10088.7417662162 0.0000163508 after 22 LBFGS steps Proposed step size: 0.0000422304 New energy: -10088.7417661706 LBFGS step = 0.000042230 Function value and RMS = -10088.7417661706 0.0000222017 after 23 LBFGS steps Proposed step size: 0.0000193487 New energy: -10088.7417662088 LBFGS step = 0.000019349 Function value and RMS = -10088.7417662088 0.0000213163 after 24 LBFGS steps Proposed step size: 0.0000175560 New energy: -10088.7417662255 LBFGS step = 0.000017556 Function value and RMS = -10088.7417662255 0.0000175914 after 25 LBFGS steps Proposed step size: 0.0000588035 New energy: -10088.7417662051 LBFGS step = 0.000058803 Function value and RMS = -10088.7417662051 0.0000266805 after 26 LBFGS steps Proposed step size: 0.0000378297 New energy: -10088.7417661548 LBFGS step = 0.000037830 Function value and RMS = -10088.7417661548 0.0000221808 after 27 LBFGS steps Proposed step size: 0.0000081320 New energy: -10088.7417662321 LBFGS step = 0.000008132 Function value and RMS = -10088.7417662321 0.0000167018 after 28 LBFGS steps Proposed step size: 0.0000577700 New energy: -10088.7417661604 LBFGS step = 0.000057770 Function value and RMS = -10088.7417661604 0.0000184141 after 29 LBFGS steps Proposed step size: 0.0000375011 New energy: -10088.7417662656 LBFGS step = 0.000037501 Function value and RMS = -10088.7417662656 0.0000291482 after 30 LBFGS steps Proposed step size: 0.0000105978 New energy: -10088.7417662563 LBFGS step = 0.000010598 Function value and RMS = -10088.7417662563 0.0000190087 after 31 LBFGS steps Proposed step size: 0.0000476235 New energy: -10088.7417662377 LBFGS step = 0.000047624 Function value and RMS = -10088.7417662377 0.0000145825 after 32 LBFGS steps Proposed step size: 0.0000280800 New energy: -10088.7417662190 LBFGS step = 0.000028080 Function value and RMS = -10088.7417662190 0.0000159304 after 33 LBFGS steps Proposed step size: 0.0000988225 New energy: -10088.7417662852 LBFGS step = 0.000098823 Function value and RMS = -10088.7417662852 0.0000593936 after 34 LBFGS steps Proposed step size: 0.0000073311 New energy: -10088.7417661659 LBFGS step = 0.000007331 Function value and RMS = -10088.7417661659 0.0000152089 after 35 LBFGS steps Proposed step size: 0.0000010143 New energy: -10088.7417662181 LBFGS step = 0.000001014 Function value and RMS = -10088.7417662181 0.0000112248 after 36 LBFGS steps Proposed step size: 0.0000239475 New energy: -10088.7417662162 LBFGS step = 0.000023947 Function value and RMS = -10088.7417662162 0.0000148228 after 37 LBFGS steps Proposed step size: 0.0000400177 New energy: -10088.7417661818 LBFGS step = 0.000040018 Function value and RMS = -10088.7417661818 0.0000224543 after 38 LBFGS steps Proposed step size: 0.0000906013 New energy: -10088.7417661780 LBFGS step = 0.000090601 Function value and RMS = -10088.7417661780 0.0000225742 after 39 LBFGS steps Proposed step size: 0.0000312058 New energy: -10088.7417661939 LBFGS step = 0.000031206 Function value and RMS = -10088.7417661939 0.0000143946 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004781367 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000144 Beginning of optimization cycle 164. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86409 -7.79830 -7.92988 -10088.741770119406 -10088.741770132445 -10088.741766193882 Predicted gradient component = 0.0000065193 Function value and RMS = -7.7982981235 0.0000893777 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0057923357 ,factor on device: 0.0057923357 ,G norm: 0.0057923357 Proposed step size: 0.0005792336 D,D2,D3,E+,E-,E = -7.90879 -7.79830 -8.01928 -10088.741770160384 -10088.741770136170 -10088.741766193882 Predicted gradient component = -0.0000121072 New energy: -7.7982981534 LBFGS step = 0.000003355 Function value and RMS = -7.7982981534 0.0001007258 after 1 LBFGS steps Eigenvalue % change = 0.000000383 Diagonal inverse Hessian elements = 0.0002336357 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798298 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798298 0.000000 0.500000 0.001573 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417661948 0.0000143946 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000340681 New energy: -10088.7417661939 LBFGS step = 0.000034068 Function value and RMS = -10088.7417661939 0.0000171730 after 1 LBFGS steps Proposed step size: 0.0000381721 New energy: -10088.7417662963 LBFGS step = 0.000038172 Function value and RMS = -10088.7417662963 0.0000230543 after 2 LBFGS steps Proposed step size: 0.0000586447 New energy: -10088.7417662712 LBFGS step = 0.000058645 Function value and RMS = -10088.7417662712 0.0000173562 after 3 LBFGS steps Proposed step size: 0.0000380592 New energy: -10088.7417663326 LBFGS step = 0.000038059 Function value and RMS = -10088.7417663326 0.0000169892 after 4 LBFGS steps Proposed step size: 0.0000442219 New energy: -10088.7417662106 LBFGS step = 0.000044222 Function value and RMS = -10088.7417662106 0.0000194019 after 5 LBFGS steps Proposed step size: 0.0000207698 New energy: -10088.7417661874 LBFGS step = 0.000020770 Function value and RMS = -10088.7417661874 0.0000176327 after 6 LBFGS steps Proposed step size: 0.0000385912 New energy: -10088.7417662693 LBFGS step = 0.000038591 Function value and RMS = -10088.7417662693 0.0000168128 after 7 LBFGS steps Proposed step size: 0.0000569867 New energy: -10088.7417661482 LBFGS step = 0.000056987 Function value and RMS = -10088.7417661482 0.0000262201 after 8 LBFGS steps Proposed step size: 0.0000311463 New energy: -10088.7417662498 LBFGS step = 0.000031146 Function value and RMS = -10088.7417662498 0.0000170347 after 9 LBFGS steps Proposed step size: 0.0000377542 New energy: -10088.7417662386 LBFGS step = 0.000037754 Function value and RMS = -10088.7417662386 0.0000156656 after 10 LBFGS steps Proposed step size: 0.0000432669 New energy: -10088.7417662647 LBFGS step = 0.000043267 Function value and RMS = -10088.7417662647 0.0000195983 after 11 LBFGS steps Proposed step size: 0.0000817681 New energy: -10088.7417663038 LBFGS step = 0.000081768 Function value and RMS = -10088.7417663038 0.0000331812 after 12 LBFGS steps Proposed step size: 0.0000150118 New energy: -10088.7417662926 LBFGS step = 0.000015012 Function value and RMS = -10088.7417662926 0.0000164073 after 13 LBFGS steps Proposed step size: 0.0000134636 New energy: -10088.7417662507 LBFGS step = 0.000013464 Function value and RMS = -10088.7417662507 0.0000159134 after 14 LBFGS steps Proposed step size: 0.0000325723 New energy: -10088.7417662665 LBFGS step = 0.000032572 Function value and RMS = -10088.7417662665 0.0000192279 after 15 LBFGS steps Proposed step size: 0.0000772367 New energy: -10088.7417662600 LBFGS step = 0.000077237 Function value and RMS = -10088.7417662600 0.0000468079 after 16 LBFGS steps Proposed step size: 0.0000278056 New energy: -10088.7417662377 LBFGS step = 0.000027806 Function value and RMS = -10088.7417662377 0.0000187529 after 17 LBFGS steps Proposed step size: 0.0000282125 New energy: -10088.7417661911 LBFGS step = 0.000028212 Function value and RMS = -10088.7417661911 0.0000147439 after 18 LBFGS steps Proposed step size: 0.0000427587 New energy: -10088.7417662339 LBFGS step = 0.000042759 Function value and RMS = -10088.7417662339 0.0000188929 after 19 LBFGS steps Proposed step size: 0.0000597538 New energy: -10088.7417662544 LBFGS step = 0.000059754 Function value and RMS = -10088.7417662544 0.0000220995 after 20 LBFGS steps Proposed step size: 0.0001274525 New energy: -10088.7417662563 LBFGS step = 0.000127453 Function value and RMS = -10088.7417662563 0.0000628797 after 21 LBFGS steps Proposed step size: 0.0000335201 New energy: -10088.7417662051 LBFGS step = 0.000033520 Function value and RMS = -10088.7417662051 0.0000145328 after 22 LBFGS steps Proposed step size: 0.0000061679 New energy: -10088.7417662954 LBFGS step = 0.000006168 Function value and RMS = -10088.7417662954 0.0000127934 after 23 LBFGS steps Proposed step size: 0.0000157943 New energy: -10088.7417662395 LBFGS step = 0.000015794 Function value and RMS = -10088.7417662395 0.0000177059 after 24 LBFGS steps Proposed step size: 0.0000492001 New energy: -10088.7417662926 LBFGS step = 0.000049200 Function value and RMS = -10088.7417662926 0.0000274413 after 25 LBFGS steps Proposed step size: 0.0000962163 New energy: -10088.7417662693 LBFGS step = 0.000096216 Function value and RMS = -10088.7417662693 0.0000257515 after 26 LBFGS steps Proposed step size: 0.0000378595 New energy: -10088.7417662330 LBFGS step = 0.000037859 Function value and RMS = -10088.7417662330 0.0000157189 after 27 LBFGS steps Proposed step size: 0.0000577106 New energy: -10088.7417662423 LBFGS step = 0.000057711 Function value and RMS = -10088.7417662423 0.0000194315 after 28 LBFGS steps Proposed step size: 0.0000387554 New energy: -10088.7417662572 LBFGS step = 0.000038755 Function value and RMS = -10088.7417662572 0.0000245467 after 29 LBFGS steps Proposed step size: 0.0000546022 New energy: -10088.7417662200 LBFGS step = 0.000054602 Function value and RMS = -10088.7417662200 0.0000195947 after 30 LBFGS steps Proposed step size: 0.0000731704 New energy: -10088.7417663354 LBFGS step = 0.000073170 Function value and RMS = -10088.7417663354 0.0000412433 after 31 LBFGS steps Proposed step size: 0.0000209918 New energy: -10088.7417662498 LBFGS step = 0.000020992 Function value and RMS = -10088.7417662498 0.0000177256 after 32 LBFGS steps Proposed step size: 0.0000090451 New energy: -10088.7417662591 LBFGS step = 0.000009045 Function value and RMS = -10088.7417662591 0.0000164693 after 33 LBFGS steps Proposed step size: 0.0000425078 New energy: -10088.7417662721 LBFGS step = 0.000042508 Function value and RMS = -10088.7417662721 0.0000196258 after 34 LBFGS steps Proposed step size: 0.0000926050 New energy: -10088.7417662917 LBFGS step = 0.000092605 Function value and RMS = -10088.7417662917 0.0000543124 after 35 LBFGS steps Proposed step size: 0.0000112940 New energy: -10088.7417663196 LBFGS step = 0.000011294 Function value and RMS = -10088.7417663196 0.0000191355 after 36 LBFGS steps Proposed step size: 0.0000233006 New energy: -10088.7417662842 LBFGS step = 0.000023301 Function value and RMS = -10088.7417662842 0.0000132344 after 37 LBFGS steps Proposed step size: 0.0000457997 New energy: -10088.7417663112 LBFGS step = 0.000045800 Function value and RMS = -10088.7417663112 0.0000172560 after 38 LBFGS steps Proposed step size: 0.0000508309 New energy: -10088.7417662451 LBFGS step = 0.000050831 Function value and RMS = -10088.7417662451 0.0000186984 after 39 LBFGS steps Proposed step size: 0.0001346989 New energy: -10088.7417662805 LBFGS step = 0.000134699 Function value and RMS = -10088.7417662805 0.0000817418 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004196841 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000817 Beginning of optimization cycle 165. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74767 -7.79836 -7.69698 -10088.741770113818 -10088.741770194843 -10088.741766280495 Predicted gradient component = 0.0000405125 Function value and RMS = -7.7983600621 0.0001758966 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0113994044 ,factor on device: 0.0113994044 ,G norm: 0.0113994044 Proposed step size: 0.0011399404 D,D2,D3,E+,E-,E = -7.74860 -7.79836 -7.69885 -10088.741770113818 -10088.741770195775 -10088.741766280495 Predicted gradient component = 0.0000409782 New energy: -7.7983598787 LBFGS step = 0.000012995 Function value and RMS = -7.7983598787 0.0007552624 after 1 LBFGS steps Eigenvalue % change = 0.000002351 Proposed step size: 0.000009562 D,D2,D3,E+,E-,E = -7.81566 -7.79836 -7.83296 -10088.741770136170 -10088.741770240478 -10088.741766280495 Predicted gradient component = 0.0000521541 New energy: -7.7983600659 LBFGS step = 0.000009562 Function value and RMS = -7.7983600659 0.0000814518 after 2 LBFGS steps Eigenvalue % change = 0.000002400 Diagonal inverse Hessian elements = 0.0001890883 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798360 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798360 0.000000 0.500000 0.004752 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417662675 0.0000817418 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000320550 New energy: -10088.7417662581 LBFGS step = 0.000032055 Function value and RMS = -10088.7417662581 0.0000160551 after 1 LBFGS steps Proposed step size: 0.0000037844 New energy: -10088.7417663336 LBFGS step = 0.000003784 Function value and RMS = -10088.7417663336 0.0000120935 after 2 LBFGS steps Proposed step size: 0.0000243471 New energy: -10088.7417662963 LBFGS step = 0.000024347 Function value and RMS = -10088.7417662963 0.0000155362 after 3 LBFGS steps Proposed step size: 0.0000463927 New energy: -10088.7417662684 LBFGS step = 0.000046393 Function value and RMS = -10088.7417662684 0.0000226012 after 4 LBFGS steps Proposed step size: 0.0001074144 New energy: -10088.7417663224 LBFGS step = 0.000107414 Function value and RMS = -10088.7417663224 0.0000274217 after 5 LBFGS steps Proposed step size: 0.0000167197 New energy: -10088.7417663345 LBFGS step = 0.000016720 Function value and RMS = -10088.7417663345 0.0000140617 after 6 LBFGS steps Proposed step size: 0.0000204655 New energy: -10088.7417663448 LBFGS step = 0.000020466 Function value and RMS = -10088.7417663448 0.0000170522 after 7 LBFGS steps Proposed step size: 0.0000308924 New energy: -10088.7417662451 LBFGS step = 0.000030892 Function value and RMS = -10088.7417662451 0.0000204210 after 8 LBFGS steps Proposed step size: 0.0000916078 New energy: -10088.7417662656 LBFGS step = 0.000091608 Function value and RMS = -10088.7417662656 0.0000549595 after 9 LBFGS steps Proposed step size: 0.0000024994 New energy: -10088.7417663429 LBFGS step = 0.000002499 Function value and RMS = -10088.7417663429 0.0000160407 after 10 LBFGS steps Proposed step size: 0.0000078669 New energy: -10088.7417663475 LBFGS step = 0.000007867 Function value and RMS = -10088.7417663475 0.0000137368 after 11 LBFGS steps Proposed step size: 0.0000340178 New energy: -10088.7417663448 LBFGS step = 0.000034018 Function value and RMS = -10088.7417663448 0.0000183104 after 12 LBFGS steps Proposed step size: 0.0000622170 New energy: -10088.7417662675 LBFGS step = 0.000062217 Function value and RMS = -10088.7417662675 0.0000253800 after 13 LBFGS steps Proposed step size: 0.0001076796 New energy: -10088.7417663187 LBFGS step = 0.000107680 Function value and RMS = -10088.7417663187 0.0000340946 after 14 LBFGS steps Proposed step size: 0.0000050735 New energy: -10088.7417662377 LBFGS step = 0.000005073 Function value and RMS = -10088.7417662377 0.0000150477 after 15 LBFGS steps Proposed step size: 0.0000096585 New energy: -10088.7417663056 LBFGS step = 0.000009659 Function value and RMS = -10088.7417663056 0.0000170620 after 16 LBFGS steps Proposed step size: 0.0000268858 New energy: -10088.7417663103 LBFGS step = 0.000026886 Function value and RMS = -10088.7417663103 0.0000212189 after 17 LBFGS steps Proposed step size: 0.0000829007 New energy: -10088.7417663205 LBFGS step = 0.000082901 Function value and RMS = -10088.7417663205 0.0000462444 after 18 LBFGS steps Proposed step size: 0.0000535522 New energy: -10088.7417662833 LBFGS step = 0.000053552 Function value and RMS = -10088.7417662833 0.0000198120 after 19 LBFGS steps Proposed step size: 0.0000313706 New energy: -10088.7417662796 LBFGS step = 0.000031371 Function value and RMS = -10088.7417662796 0.0000154032 after 20 LBFGS steps Proposed step size: 0.0000481882 New energy: -10088.7417662973 LBFGS step = 0.000048188 Function value and RMS = -10088.7417662973 0.0000202097 after 21 LBFGS steps Proposed step size: 0.0000663444 New energy: -10088.7417663494 LBFGS step = 0.000066344 Function value and RMS = -10088.7417663494 0.0000314731 after 22 LBFGS steps Proposed step size: 0.0000529607 New energy: -10088.7417663354 LBFGS step = 0.000052961 Function value and RMS = -10088.7417663354 0.0000207964 after 23 LBFGS steps Proposed step size: 0.0000462130 New energy: -10088.7417662768 LBFGS step = 0.000046213 Function value and RMS = -10088.7417662768 0.0000170442 after 24 LBFGS steps Proposed step size: 0.0000469433 New energy: -10088.7417663205 LBFGS step = 0.000046943 Function value and RMS = -10088.7417663205 0.0000304118 after 25 LBFGS steps Proposed step size: 0.0000206848 New energy: -10088.7417662982 LBFGS step = 0.000020685 Function value and RMS = -10088.7417662982 0.0000215395 after 26 LBFGS steps Proposed step size: 0.0000375856 New energy: -10088.7417663597 LBFGS step = 0.000037586 Function value and RMS = -10088.7417663597 0.0000190409 after 27 LBFGS steps Proposed step size: 0.0000565940 New energy: -10088.7417662637 LBFGS step = 0.000056594 Function value and RMS = -10088.7417662637 0.0000212887 after 28 LBFGS steps Proposed step size: 0.0000893732 New energy: -10088.7417663038 LBFGS step = 0.000089373 Function value and RMS = -10088.7417663038 0.0000391483 after 29 LBFGS steps Proposed step size: 0.0000189806 New energy: -10088.7417662684 LBFGS step = 0.000018981 Function value and RMS = -10088.7417662684 0.0000197090 after 30 LBFGS steps Proposed step size: 0.0000223929 New energy: -10088.7417662693 LBFGS step = 0.000022393 Function value and RMS = -10088.7417662693 0.0000180921 after 31 LBFGS steps Proposed step size: 0.0000349654 New energy: -10088.7417662777 LBFGS step = 0.000034965 Function value and RMS = -10088.7417662777 0.0000210819 after 32 LBFGS steps Proposed step size: 0.0000634048 New energy: -10088.7417663084 LBFGS step = 0.000063405 Function value and RMS = -10088.7417663084 0.0000275246 after 33 LBFGS steps Proposed step size: 0.0001147377 New energy: -10088.7417663643 LBFGS step = 0.000114738 Function value and RMS = -10088.7417663643 0.0000362597 after 34 LBFGS steps Proposed step size: 0.0000045868 New energy: -10088.7417663056 LBFGS step = 0.000004587 Function value and RMS = -10088.7417663056 0.0000154757 after 35 LBFGS steps Proposed step size: 0.0000065345 New energy: -10088.7417663680 LBFGS step = 0.000006534 Function value and RMS = -10088.7417663680 0.0000176426 after 36 LBFGS steps Proposed step size: 0.0000306866 New energy: -10088.7417663503 LBFGS step = 0.000030687 Function value and RMS = -10088.7417663503 0.0000215455 after 37 LBFGS steps Proposed step size: 0.0000897135 New energy: -10088.7417663429 LBFGS step = 0.000089714 Function value and RMS = -10088.7417663429 0.0000583864 after 38 LBFGS steps Proposed step size: 0.0000294744 New energy: -10088.7417663243 LBFGS step = 0.000029474 Function value and RMS = -10088.7417663243 0.0000185886 after 39 LBFGS steps Proposed step size: 0.0000224855 New energy: -10088.7417662619 LBFGS step = 0.000022486 Function value and RMS = -10088.7417662619 0.0000137569 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005503708 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000138 Beginning of optimization cycle 166. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.88737 -7.79833 -7.97642 -10088.741770210676 -10088.741770200431 -10088.741766261868 Predicted gradient component = -0.0000051223 Function value and RMS = -7.7983254953 0.0001078450 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0069891579 ,factor on device: 0.0069891579 ,G norm: 0.0069891579 Proposed step size: 0.0006989158 D,D2,D3,E+,E-,E = -7.90413 -7.79833 -8.00994 -10088.741770220920 -10088.741770206951 -10088.741766261868 Predicted gradient component = -0.0000069849 New energy: -7.7983255083 LBFGS step = 0.000004885 Function value and RMS = -7.7983255083 0.0000989634 after 1 LBFGS steps Eigenvalue % change = 0.000000166 Diagonal inverse Hessian elements = 0.0003978256 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798326 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798326 -0.000000 0.500000 0.006025 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417662675 0.0000137569 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000425295 New energy: -10088.7417663252 LBFGS step = 0.000042530 Function value and RMS = -10088.7417663252 0.0000175237 after 1 LBFGS steps Proposed step size: 0.0000533433 New energy: -10088.7417663261 LBFGS step = 0.000053343 Function value and RMS = -10088.7417663261 0.0000208763 after 2 LBFGS steps Proposed step size: 0.0001322406 New energy: -10088.7417662814 LBFGS step = 0.000132241 Function value and RMS = -10088.7417662814 0.0000688402 after 3 LBFGS steps Proposed step size: 0.0000267363 New energy: -10088.7417663457 LBFGS step = 0.000026736 Function value and RMS = -10088.7417663457 0.0000166594 after 4 LBFGS steps Proposed step size: 0.0000045068 New energy: -10088.7417663019 LBFGS step = 0.000004507 Function value and RMS = -10088.7417663019 0.0000134828 after 5 LBFGS steps Proposed step size: 0.0000212723 New energy: -10088.7417663699 LBFGS step = 0.000021272 Function value and RMS = -10088.7417663699 0.0000179559 after 6 LBFGS steps Proposed step size: 0.0000539105 New energy: -10088.7417663420 LBFGS step = 0.000053910 Function value and RMS = -10088.7417663420 0.0000224115 after 7 LBFGS steps Proposed step size: 0.0001280250 New energy: -10088.7417663541 LBFGS step = 0.000128025 Function value and RMS = -10088.7417663541 0.0000535523 after 8 LBFGS steps Proposed step size: 0.0000073278 New energy: -10088.7417663420 LBFGS step = 0.000007328 Function value and RMS = -10088.7417663420 0.0000142284 after 9 LBFGS steps Proposed step size: 0.0000077864 New energy: -10088.7417662824 LBFGS step = 0.000007786 Function value and RMS = -10088.7417662824 0.0000128523 after 10 LBFGS steps Proposed step size: 0.0000321441 New energy: -10088.7417663364 LBFGS step = 0.000032144 Function value and RMS = -10088.7417663364 0.0000175571 after 11 LBFGS steps Proposed step size: 0.0000493216 New energy: -10088.7417663066 LBFGS step = 0.000049322 Function value and RMS = -10088.7417663066 0.0000268104 after 12 LBFGS steps Proposed step size: 0.0000776740 New energy: -10088.7417664127 LBFGS step = 0.000077674 Function value and RMS = -10088.7417664127 0.0000225780 after 13 LBFGS steps Proposed step size: 0.0000152270 New energy: -10088.7417663690 LBFGS step = 0.000015227 Function value and RMS = -10088.7417663690 0.0000143282 after 14 LBFGS steps Proposed step size: 0.0000254512 New energy: -10088.7417663243 LBFGS step = 0.000025451 Function value and RMS = -10088.7417663243 0.0000189757 after 15 LBFGS steps Proposed step size: 0.0000295945 New energy: -10088.7417663662 LBFGS step = 0.000029594 Function value and RMS = -10088.7417663662 0.0000228404 after 16 LBFGS steps Proposed step size: 0.0000496021 New energy: -10088.7417663680 LBFGS step = 0.000049602 Function value and RMS = -10088.7417663680 0.0000182571 after 17 LBFGS steps Proposed step size: 0.0000842231 New energy: -10088.7417663801 LBFGS step = 0.000084223 Function value and RMS = -10088.7417663801 0.0000430341 after 18 LBFGS steps Proposed step size: 0.0000153985 New energy: -10088.7417663513 LBFGS step = 0.000015398 Function value and RMS = -10088.7417663513 0.0000165889 after 19 LBFGS steps Proposed step size: 0.0000039708 New energy: -10088.7417664025 LBFGS step = 0.000003971 Function value and RMS = -10088.7417664025 0.0000148714 after 20 LBFGS steps Proposed step size: 0.0000294726 New energy: -10088.7417663438 LBFGS step = 0.000029473 Function value and RMS = -10088.7417663438 0.0000175399 after 21 LBFGS steps Proposed step size: 0.0000484491 New energy: -10088.7417664006 LBFGS step = 0.000048449 Function value and RMS = -10088.7417664006 0.0000232480 after 22 LBFGS steps Proposed step size: 0.0001065477 New energy: -10088.7417663913 LBFGS step = 0.000106548 Function value and RMS = -10088.7417663913 0.0000289756 after 23 LBFGS steps Proposed step size: 0.0000142805 New energy: -10088.7417663848 LBFGS step = 0.000014280 Function value and RMS = -10088.7417663848 0.0000153554 after 24 LBFGS steps Proposed step size: 0.0000177558 New energy: -10088.7417663597 LBFGS step = 0.000017756 Function value and RMS = -10088.7417663597 0.0000170143 after 25 LBFGS steps Proposed step size: 0.0000354211 New energy: -10088.7417663401 LBFGS step = 0.000035421 Function value and RMS = -10088.7417663401 0.0000214175 after 26 LBFGS steps Proposed step size: 0.0000838876 New energy: -10088.7417663997 LBFGS step = 0.000083888 Function value and RMS = -10088.7417663997 0.0000341836 after 27 LBFGS steps Proposed step size: 0.0000286809 New energy: -10088.7417664574 LBFGS step = 0.000028681 Function value and RMS = -10088.7417664574 0.0000164056 after 28 LBFGS steps Proposed step size: 0.0000265998 New energy: -10088.7417663913 LBFGS step = 0.000026600 Function value and RMS = -10088.7417663913 0.0000162766 after 29 LBFGS steps Proposed step size: 0.0000344317 New energy: -10088.7417663485 LBFGS step = 0.000034432 Function value and RMS = -10088.7417663485 0.0000190197 after 30 LBFGS steps Proposed step size: 0.0000855478 New energy: -10088.7417663867 LBFGS step = 0.000085548 Function value and RMS = -10088.7417663867 0.0000479474 after 31 LBFGS steps Proposed step size: 0.0000112510 New energy: -10088.7417663652 LBFGS step = 0.000011251 Function value and RMS = -10088.7417663652 0.0000170700 after 32 LBFGS steps Proposed step size: 0.0000120332 New energy: -10088.7417664230 LBFGS step = 0.000012033 Function value and RMS = -10088.7417664230 0.0000141138 after 33 LBFGS steps Proposed step size: 0.0000305564 New energy: -10088.7417664323 LBFGS step = 0.000030556 Function value and RMS = -10088.7417664323 0.0000178184 after 34 LBFGS steps Proposed step size: 0.0000545774 New energy: -10088.7417663503 LBFGS step = 0.000054577 Function value and RMS = -10088.7417663503 0.0000217041 after 35 LBFGS steps Proposed step size: 0.0001310589 New energy: -10088.7417663783 LBFGS step = 0.000131059 Function value and RMS = -10088.7417663783 0.0000573084 after 36 LBFGS steps Proposed step size: 0.0000234975 New energy: -10088.7417663168 LBFGS step = 0.000023498 Function value and RMS = -10088.7417663168 0.0000139378 after 37 LBFGS steps Proposed step size: 0.0000017158 New energy: -10088.7417664025 LBFGS step = 0.000001716 Function value and RMS = -10088.7417664025 0.0000125153 after 38 LBFGS steps Proposed step size: 0.0000249093 New energy: -10088.7417663103 LBFGS step = 0.000024909 Function value and RMS = -10088.7417663103 0.0000169306 after 39 LBFGS steps Proposed step size: 0.0000493611 New energy: -10088.7417663354 LBFGS step = 0.000049361 Function value and RMS = -10088.7417663354 0.0000275716 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007030569 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000276 Beginning of optimization cycle 167. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86595 -7.79830 -7.93360 -10088.741770217195 -10088.741770319641 -10088.741766335443 Predicted gradient component = 0.0000512227 Function value and RMS = -7.7983029344 0.0001058188 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0068578392 ,factor on device: 0.0068578392 ,G norm: 0.0068578392 Proposed step size: 0.0006857839 D,D2,D3,E+,E-,E = -7.85384 -7.79830 -7.90938 -10088.741770217195 -10088.741770307533 -10088.741766335443 Predicted gradient component = 0.0000451691 New energy: -7.7983029494 LBFGS step = 0.000004703 Function value and RMS = -7.7983029494 0.0001790657 after 1 LBFGS steps Eigenvalue % change = 0.000000192 Diagonal inverse Hessian elements = 0.0002121272 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798303 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798303 -0.000000 0.500000 0.000542 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417663280 0.0000275716 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000759804 New energy: -10088.7417663950 LBFGS step = 0.000075980 Function value and RMS = -10088.7417663950 0.0000205601 after 1 LBFGS steps Proposed step size: 0.0000420880 New energy: -10088.7417663196 LBFGS step = 0.000042088 Function value and RMS = -10088.7417663196 0.0000155569 after 2 LBFGS steps Proposed step size: 0.0000542703 New energy: -10088.7417663382 LBFGS step = 0.000054270 Function value and RMS = -10088.7417663382 0.0000204440 after 3 LBFGS steps Proposed step size: 0.0000293985 New energy: -10088.7417663643 LBFGS step = 0.000029398 Function value and RMS = -10088.7417663643 0.0000213656 after 4 LBFGS steps Proposed step size: 0.0000457162 New energy: -10088.7417663205 LBFGS step = 0.000045716 Function value and RMS = -10088.7417663205 0.0000188567 after 5 LBFGS steps Proposed step size: 0.0000580266 New energy: -10088.7417663662 LBFGS step = 0.000058027 Function value and RMS = -10088.7417663662 0.0000341131 after 6 LBFGS steps Proposed step size: 0.0000180649 New energy: -10088.7417663168 LBFGS step = 0.000018065 Function value and RMS = -10088.7417663168 0.0000170328 after 7 LBFGS steps Proposed step size: 0.0000155706 New energy: -10088.7417663680 LBFGS step = 0.000015571 Function value and RMS = -10088.7417663680 0.0000162529 after 8 LBFGS steps Proposed step size: 0.0000408304 New energy: -10088.7417663867 LBFGS step = 0.000040830 Function value and RMS = -10088.7417663867 0.0000182144 after 9 LBFGS steps Proposed step size: 0.0000580594 New energy: -10088.7417663364 LBFGS step = 0.000058059 Function value and RMS = -10088.7417663364 0.0000309431 after 10 LBFGS steps Proposed step size: 0.0000486568 New energy: -10088.7417663662 LBFGS step = 0.000048657 Function value and RMS = -10088.7417663662 0.0000151919 after 11 LBFGS steps Proposed step size: 0.0000221563 New energy: -10088.7417664137 LBFGS step = 0.000022156 Function value and RMS = -10088.7417664137 0.0000129151 after 12 LBFGS steps Proposed step size: 0.0000280275 New energy: -10088.7417664044 LBFGS step = 0.000028028 Function value and RMS = -10088.7417664044 0.0000187546 after 13 LBFGS steps Proposed step size: 0.0000412644 New energy: -10088.7417663857 LBFGS step = 0.000041264 Function value and RMS = -10088.7417663857 0.0000274079 after 14 LBFGS steps Proposed step size: 0.0000182041 New energy: -10088.7417663950 LBFGS step = 0.000018204 Function value and RMS = -10088.7417663950 0.0000166088 after 15 LBFGS steps Proposed step size: 0.0000349620 New energy: -10088.7417663382 LBFGS step = 0.000034962 Function value and RMS = -10088.7417663382 0.0000149385 after 16 LBFGS steps Proposed step size: 0.0000281984 New energy: -10088.7417663913 LBFGS step = 0.000028198 Function value and RMS = -10088.7417663913 0.0000187297 after 17 LBFGS steps Proposed step size: 0.0000661953 New energy: -10088.7417663876 LBFGS step = 0.000066195 Function value and RMS = -10088.7417663876 0.0000195530 after 18 LBFGS steps Proposed step size: 0.0000556757 New energy: -10088.7417663457 LBFGS step = 0.000055676 Function value and RMS = -10088.7417663457 0.0000263938 after 19 LBFGS steps Proposed step size: 0.0000292348 New energy: -10088.7417663904 LBFGS step = 0.000029235 Function value and RMS = -10088.7417663904 0.0000169928 after 20 LBFGS steps Proposed step size: 0.0000161623 New energy: -10088.7417664127 LBFGS step = 0.000016162 Function value and RMS = -10088.7417664127 0.0000157314 after 21 LBFGS steps Proposed step size: 0.0000211465 New energy: -10088.7417663783 LBFGS step = 0.000021147 Function value and RMS = -10088.7417663783 0.0000185665 after 22 LBFGS steps Proposed step size: 0.0000510135 New energy: -10088.7417664379 LBFGS step = 0.000051013 Function value and RMS = -10088.7417664379 0.0000206634 after 23 LBFGS steps Proposed step size: 0.0000460452 New energy: -10088.7417663848 LBFGS step = 0.000046045 Function value and RMS = -10088.7417663848 0.0000184181 after 24 LBFGS steps Proposed step size: 0.0000360430 New energy: -10088.7417663662 LBFGS step = 0.000036043 Function value and RMS = -10088.7417663662 0.0000156179 after 25 LBFGS steps Proposed step size: 0.0000321495 New energy: -10088.7417664044 LBFGS step = 0.000032150 Function value and RMS = -10088.7417664044 0.0000175245 after 26 LBFGS steps Proposed step size: 0.0000448695 New energy: -10088.7417664221 LBFGS step = 0.000044869 Function value and RMS = -10088.7417664221 0.0000221253 after 27 LBFGS steps Proposed step size: 0.0000188971 New energy: -10088.7417664509 LBFGS step = 0.000018897 Function value and RMS = -10088.7417664509 0.0000154388 after 28 LBFGS steps Proposed step size: 0.0000248628 New energy: -10088.7417663895 LBFGS step = 0.000024863 Function value and RMS = -10088.7417663895 0.0000162812 after 29 LBFGS steps Proposed step size: 0.0000351824 New energy: -10088.7417663997 LBFGS step = 0.000035182 Function value and RMS = -10088.7417663997 0.0000246449 after 30 LBFGS steps Proposed step size: 0.0000369912 New energy: -10088.7417664547 LBFGS step = 0.000036991 Function value and RMS = -10088.7417664547 0.0000163919 after 31 LBFGS steps Proposed step size: 0.0000470952 New energy: -10088.7417664109 LBFGS step = 0.000047095 Function value and RMS = -10088.7417664109 0.0000157406 after 32 LBFGS steps Proposed step size: 0.0000422475 New energy: -10088.7417663690 LBFGS step = 0.000042247 Function value and RMS = -10088.7417663690 0.0000223922 after 33 LBFGS steps Proposed step size: 0.0000102323 New energy: -10088.7417663606 LBFGS step = 0.000010232 Function value and RMS = -10088.7417663606 0.0000151031 after 34 LBFGS steps Proposed step size: 0.0000216899 New energy: -10088.7417664630 LBFGS step = 0.000021690 Function value and RMS = -10088.7417664630 0.0000135858 after 35 LBFGS steps Proposed step size: 0.0000221612 New energy: -10088.7417663913 LBFGS step = 0.000022161 Function value and RMS = -10088.7417663913 0.0000185733 after 36 LBFGS steps Proposed step size: 0.0000337245 New energy: -10088.7417663522 LBFGS step = 0.000033724 Function value and RMS = -10088.7417663522 0.0000150962 after 37 LBFGS steps Proposed step size: 0.0000421641 New energy: -10088.7417663867 LBFGS step = 0.000042164 Function value and RMS = -10088.7417663867 0.0000180356 after 38 LBFGS steps Proposed step size: 0.0000444045 New energy: -10088.7417664574 LBFGS step = 0.000044404 Function value and RMS = -10088.7417664574 0.0000175481 after 39 LBFGS steps Proposed step size: 0.0000094295 New energy: -10088.7417664574 LBFGS step = 0.000009430 Function value and RMS = -10088.7417664574 0.0000138886 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006414260 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000139 Beginning of optimization cycle 168. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77375 -7.79822 -7.74928 -10088.741770349443 -10088.741770339198 -10088.741766457446 Predicted gradient component = -0.0000051223 Function value and RMS = -7.7982204581 0.0001629069 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0105575735 ,factor on device: 0.0105575735 ,G norm: 0.0105575735 Proposed step size: 0.0010557574 D,D2,D3,E+,E-,E = -7.77375 -7.79822 -7.74928 -10088.741770359688 -10088.741770328954 -10088.741766457446 Predicted gradient component = -0.0000153668 New energy: -7.7982202928 LBFGS step = 0.000011146 Function value and RMS = -7.7982202928 0.0007164084 after 1 LBFGS steps Eigenvalue % change = 0.000002121 Proposed step size: 0.000008164 D,D2,D3,E+,E-,E = -7.77189 -7.79822 -7.74555 -10088.741770341992 -10088.741770344786 -10088.741766457446 Predicted gradient component = 0.0000013970 New energy: -7.7982204741 LBFGS step = 0.000008164 Function value and RMS = -7.7982204741 0.0000770558 after 2 LBFGS steps Eigenvalue % change = 0.000002326 Diagonal inverse Hessian elements = 0.0001691577 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798220 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798220 -0.000000 0.500000 0.000787 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417664751 0.0000138886 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000188129 New energy: -10088.7417664183 LBFGS step = 0.000018813 Function value and RMS = -10088.7417664183 0.0000152337 after 1 LBFGS steps Proposed step size: 0.0000301257 New energy: -10088.7417664267 LBFGS step = 0.000030126 Function value and RMS = -10088.7417664267 0.0000223766 after 2 LBFGS steps Proposed step size: 0.0000238245 New energy: -10088.7417663913 LBFGS step = 0.000023824 Function value and RMS = -10088.7417663913 0.0000156391 after 3 LBFGS steps Proposed step size: 0.0000463915 New energy: -10088.7417664360 LBFGS step = 0.000046392 Function value and RMS = -10088.7417664360 0.0000152954 after 4 LBFGS steps Proposed step size: 0.0000255315 New energy: -10088.7417664025 LBFGS step = 0.000025532 Function value and RMS = -10088.7417664025 0.0000181676 after 5 LBFGS steps Proposed step size: 0.0000226222 New energy: -10088.7417664183 LBFGS step = 0.000022622 Function value and RMS = -10088.7417664183 0.0000160203 after 6 LBFGS steps Proposed step size: 0.0000461715 New energy: -10088.7417663820 LBFGS step = 0.000046172 Function value and RMS = -10088.7417663820 0.0000351816 after 7 LBFGS steps Proposed step size: 0.0000086050 New energy: -10088.7417664239 LBFGS step = 0.000008605 Function value and RMS = -10088.7417664239 0.0000145744 after 8 LBFGS steps Proposed step size: 0.0000056758 New energy: -10088.7417664034 LBFGS step = 0.000005676 Function value and RMS = -10088.7417664034 0.0000136159 after 9 LBFGS steps Proposed step size: 0.0000293715 New energy: -10088.7417664183 LBFGS step = 0.000029372 Function value and RMS = -10088.7417664183 0.0000171726 after 10 LBFGS steps Proposed step size: 0.0000527900 New energy: -10088.7417664314 LBFGS step = 0.000052790 Function value and RMS = -10088.7417664314 0.0000418681 after 11 LBFGS steps Proposed step size: 0.0000103932 New energy: -10088.7417664239 LBFGS step = 0.000010393 Function value and RMS = -10088.7417664239 0.0000169004 after 12 LBFGS steps Proposed step size: 0.0000178520 New energy: -10088.7417664230 LBFGS step = 0.000017852 Function value and RMS = -10088.7417664230 0.0000112142 after 13 LBFGS steps Proposed step size: 0.0000259873 New energy: -10088.7417664211 LBFGS step = 0.000025987 Function value and RMS = -10088.7417664211 0.0000148143 after 14 LBFGS steps Proposed step size: 0.0000319801 New energy: -10088.7417664789 LBFGS step = 0.000031980 Function value and RMS = -10088.7417664789 0.0000158436 after 15 LBFGS steps Proposed step size: 0.0000702900 New energy: -10088.7417664435 LBFGS step = 0.000070290 Function value and RMS = -10088.7417664435 0.0000553753 after 16 LBFGS steps Proposed step size: 0.0000144941 New energy: -10088.7417664183 LBFGS step = 0.000014494 Function value and RMS = -10088.7417664183 0.0000149025 after 17 LBFGS steps Proposed step size: 0.0000011931 New energy: -10088.7417664146 LBFGS step = 0.000001193 Function value and RMS = -10088.7417664146 0.0000098530 after 18 LBFGS steps Proposed step size: 0.0000145002 New energy: -10088.7417663820 LBFGS step = 0.000014500 Function value and RMS = -10088.7417663820 0.0000131258 after 19 LBFGS steps Proposed step size: 0.0000269493 New energy: -10088.7417664276 LBFGS step = 0.000026949 Function value and RMS = -10088.7417664276 0.0000187271 after 20 LBFGS steps Proposed step size: 0.0000683949 New energy: -10088.7417664183 LBFGS step = 0.000068395 Function value and RMS = -10088.7417664183 0.0000272188 after 21 LBFGS steps Proposed step size: 0.0000126468 New energy: -10088.7417664165 LBFGS step = 0.000012647 Function value and RMS = -10088.7417664165 0.0000128064 after 22 LBFGS steps Proposed step size: 0.0000110713 New energy: -10088.7417664621 LBFGS step = 0.000011071 Function value and RMS = -10088.7417664621 0.0000135383 after 23 LBFGS steps Proposed step size: 0.0000225057 New energy: -10088.7417663494 LBFGS step = 0.000022506 Function value and RMS = -10088.7417663494 0.0000167186 after 24 LBFGS steps Proposed step size: 0.0000619934 New energy: -10088.7417664491 LBFGS step = 0.000061993 Function value and RMS = -10088.7417664491 0.0000408772 after 25 LBFGS steps Proposed step size: 0.0000057942 New energy: -10088.7417664239 LBFGS step = 0.000005794 Function value and RMS = -10088.7417664239 0.0000139323 after 26 LBFGS steps Proposed step size: 0.0000095372 New energy: -10088.7417664696 LBFGS step = 0.000009537 Function value and RMS = -10088.7417664696 0.0000113457 after 27 LBFGS steps Proposed step size: 0.0000208296 New energy: -10088.7417664090 LBFGS step = 0.000020830 Function value and RMS = -10088.7417664090 0.0000141226 after 28 LBFGS steps Proposed step size: 0.0000385015 New energy: -10088.7417664425 LBFGS step = 0.000038502 Function value and RMS = -10088.7417664425 0.0000197484 after 29 LBFGS steps Proposed step size: 0.0000741526 New energy: -10088.7417664900 LBFGS step = 0.000074153 Function value and RMS = -10088.7417664900 0.0000286049 after 30 LBFGS steps Proposed step size: 0.0000026920 New energy: -10088.7417664137 LBFGS step = 0.000002692 Function value and RMS = -10088.7417664137 0.0000120800 after 31 LBFGS steps Proposed step size: 0.0000019654 New energy: -10088.7417663960 LBFGS step = 0.000001965 Function value and RMS = -10088.7417663960 0.0000131063 after 32 LBFGS steps Proposed step size: 0.0000149345 New energy: -10088.7417664323 LBFGS step = 0.000014935 Function value and RMS = -10088.7417664323 0.0000162173 after 33 LBFGS steps Proposed step size: 0.0000489893 New energy: -10088.7417664183 LBFGS step = 0.000048989 Function value and RMS = -10088.7417664183 0.0000358192 after 34 LBFGS steps Proposed step size: 0.0000340409 New energy: -10088.7417664612 LBFGS step = 0.000034041 Function value and RMS = -10088.7417664612 0.0000151582 after 35 LBFGS steps Proposed step size: 0.0000233193 New energy: -10088.7417664025 LBFGS step = 0.000023319 Function value and RMS = -10088.7417664025 0.0000120071 after 36 LBFGS steps Proposed step size: 0.0000329597 New energy: -10088.7417663988 LBFGS step = 0.000032960 Function value and RMS = -10088.7417663988 0.0000154560 after 37 LBFGS steps Proposed step size: 0.0000445193 New energy: -10088.7417664174 LBFGS step = 0.000044519 Function value and RMS = -10088.7417664174 0.0000247163 after 38 LBFGS steps Proposed step size: 0.0000335626 New energy: -10088.7417664370 LBFGS step = 0.000033563 Function value and RMS = -10088.7417664370 0.0000158690 after 39 LBFGS steps Proposed step size: 0.0000194010 New energy: -10088.7417664398 LBFGS step = 0.000019401 Function value and RMS = -10088.7417664398 0.0000127176 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009291987 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000127 Beginning of optimization cycle 169. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86409 -7.79822 -7.92996 -10088.741770387627 -10088.741770355962 -10088.741766439751 Predicted gradient component = -0.0000158325 Function value and RMS = -7.7982166242 0.0000795134 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0051530570 ,factor on device: 0.0051530570 ,G norm: 0.0051530570 Proposed step size: 0.0005153057 D,D2,D3,E+,E-,E = -7.88178 -7.79822 -7.96535 -10088.741770384833 -10088.741770376451 -10088.741766439751 Predicted gradient component = -0.0000041910 New energy: -7.7982166407 LBFGS step = 0.000002655 Function value and RMS = -7.7982166407 0.0001013735 after 1 LBFGS steps Eigenvalue % change = 0.000000212 Diagonal inverse Hessian elements = 0.0001880224 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798217 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798217 -0.000000 0.500000 0.000525 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417664630 0.0000127176 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000219705 New energy: -10088.7417664770 LBFGS step = 0.000021970 Function value and RMS = -10088.7417664770 0.0000222405 after 1 LBFGS steps Proposed step size: 0.0000119248 New energy: -10088.7417664826 LBFGS step = 0.000011925 Function value and RMS = -10088.7417664826 0.0000162389 after 2 LBFGS steps Proposed step size: 0.0000274244 New energy: -10088.7417664947 LBFGS step = 0.000027424 Function value and RMS = -10088.7417664947 0.0000153650 after 3 LBFGS steps Proposed step size: 0.0000466919 New energy: -10088.7417664621 LBFGS step = 0.000046692 Function value and RMS = -10088.7417664621 0.0000193898 after 4 LBFGS steps Proposed step size: 0.0000671449 New energy: -10088.7417664910 LBFGS step = 0.000067145 Function value and RMS = -10088.7417664910 0.0000315405 after 5 LBFGS steps Proposed step size: 0.0000075721 New energy: -10088.7417664453 LBFGS step = 0.000007572 Function value and RMS = -10088.7417664453 0.0000157793 after 6 LBFGS steps Proposed step size: 0.0000155287 New energy: -10088.7417664509 LBFGS step = 0.000015529 Function value and RMS = -10088.7417664509 0.0000141033 after 7 LBFGS steps Proposed step size: 0.0000242827 New energy: -10088.7417665021 LBFGS step = 0.000024283 Function value and RMS = -10088.7417665021 0.0000169906 after 8 LBFGS steps Proposed step size: 0.0000487236 New energy: -10088.7417664481 LBFGS step = 0.000048724 Function value and RMS = -10088.7417664481 0.0000264923 after 9 LBFGS steps Proposed step size: 0.0000699900 New energy: -10088.7417664891 LBFGS step = 0.000069990 Function value and RMS = -10088.7417664891 0.0000191756 after 10 LBFGS steps Proposed step size: 0.0000182444 New energy: -10088.7417663876 LBFGS step = 0.000018244 Function value and RMS = -10088.7417663876 0.0000138000 after 11 LBFGS steps Proposed step size: 0.0000338089 New energy: -10088.7417664770 LBFGS step = 0.000033809 Function value and RMS = -10088.7417664770 0.0000200101 after 12 LBFGS steps Proposed step size: 0.0000330646 New energy: -10088.7417663895 LBFGS step = 0.000033065 Function value and RMS = -10088.7417663895 0.0000249218 after 13 LBFGS steps Proposed step size: 0.0000222942 New energy: -10088.7417664696 LBFGS step = 0.000022294 Function value and RMS = -10088.7417664696 0.0000183876 after 14 LBFGS steps Proposed step size: 0.0000643191 New energy: -10088.7417664900 LBFGS step = 0.000064319 Function value and RMS = -10088.7417664900 0.0000183710 after 15 LBFGS steps Proposed step size: 0.0000318374 New energy: -10088.7417664295 LBFGS step = 0.000031837 Function value and RMS = -10088.7417664295 0.0000241402 after 16 LBFGS steps Proposed step size: 0.0000102201 New energy: -10088.7417664565 LBFGS step = 0.000010220 Function value and RMS = -10088.7417664565 0.0000171283 after 17 LBFGS steps Proposed step size: 0.0000373132 New energy: -10088.7417664817 LBFGS step = 0.000037313 Function value and RMS = -10088.7417664817 0.0000149070 after 18 LBFGS steps Proposed step size: 0.0000209435 New energy: -10088.7417664556 LBFGS step = 0.000020944 Function value and RMS = -10088.7417664556 0.0000174813 after 19 LBFGS steps Proposed step size: 0.0000505070 New energy: -10088.7417664705 LBFGS step = 0.000050507 Function value and RMS = -10088.7417664705 0.0000162913 after 20 LBFGS steps Proposed step size: 0.0000643600 New energy: -10088.7417665124 LBFGS step = 0.000064360 Function value and RMS = -10088.7417665124 0.0000508102 after 21 LBFGS steps Proposed step size: 0.0000089349 New energy: -10088.7417664686 LBFGS step = 0.000008935 Function value and RMS = -10088.7417664686 0.0000174240 after 22 LBFGS steps Proposed step size: 0.0000068761 New energy: -10088.7417664770 LBFGS step = 0.000006876 Function value and RMS = -10088.7417664770 0.0000110450 after 23 LBFGS steps Proposed step size: 0.0000204350 New energy: -10088.7417664034 LBFGS step = 0.000020435 Function value and RMS = -10088.7417664034 0.0000139481 after 24 LBFGS steps Proposed step size: 0.0000332863 New energy: -10088.7417664425 LBFGS step = 0.000033286 Function value and RMS = -10088.7417664425 0.0000180421 after 25 LBFGS steps Proposed step size: 0.0000803847 New energy: -10088.7417664770 LBFGS step = 0.000080385 Function value and RMS = -10088.7417664770 0.0000421632 after 26 LBFGS steps Proposed step size: 0.0000041524 New energy: -10088.7417664705 LBFGS step = 0.000004152 Function value and RMS = -10088.7417664705 0.0000120965 after 27 LBFGS steps Proposed step size: 0.0000029255 New energy: -10088.7417665189 LBFGS step = 0.000002925 Function value and RMS = -10088.7417665189 0.0000112631 after 28 LBFGS steps Proposed step size: 0.0000221460 New energy: -10088.7417664630 LBFGS step = 0.000022146 Function value and RMS = -10088.7417664630 0.0000147132 after 29 LBFGS steps Proposed step size: 0.0000483161 New energy: -10088.7417664565 LBFGS step = 0.000048316 Function value and RMS = -10088.7417664565 0.0000273259 after 30 LBFGS steps Proposed step size: 0.0000523028 New energy: -10088.7417665236 LBFGS step = 0.000052303 Function value and RMS = -10088.7417665236 0.0000158437 after 31 LBFGS steps Proposed step size: 0.0000209895 New energy: -10088.7417664584 LBFGS step = 0.000020989 Function value and RMS = -10088.7417664584 0.0000118286 after 32 LBFGS steps Proposed step size: 0.0000385481 New energy: -10088.7417664994 LBFGS step = 0.000038548 Function value and RMS = -10088.7417664994 0.0000183830 after 33 LBFGS steps Proposed step size: 0.0000373747 New energy: -10088.7417665273 LBFGS step = 0.000037375 Function value and RMS = -10088.7417665273 0.0000237045 after 34 LBFGS steps Proposed step size: 0.0000189947 New energy: -10088.7417665096 LBFGS step = 0.000018995 Function value and RMS = -10088.7417665096 0.0000171408 after 35 LBFGS steps Proposed step size: 0.0000533994 New energy: -10088.7417664444 LBFGS step = 0.000053399 Function value and RMS = -10088.7417664444 0.0000172316 after 36 LBFGS steps Proposed step size: 0.0000299664 New energy: -10088.7417664686 LBFGS step = 0.000029966 Function value and RMS = -10088.7417664686 0.0000235295 after 37 LBFGS steps Proposed step size: 0.0000089278 New energy: -10088.7417664547 LBFGS step = 0.000008928 Function value and RMS = -10088.7417664547 0.0000167306 after 38 LBFGS steps Proposed step size: 0.0000488521 New energy: -10088.7417665254 LBFGS step = 0.000048852 Function value and RMS = -10088.7417665254 0.0000126237 after 39 LBFGS steps Proposed step size: 0.0000253139 New energy: -10088.7417664258 LBFGS step = 0.000025314 Function value and RMS = -10088.7417664258 0.0000143373 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009554525 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000143 Beginning of optimization cycle 170. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87433 -7.79814 -7.95052 -10088.741770391352 -10088.741770334542 -10088.741766425781 Predicted gradient component = -0.0000284053 Function value and RMS = -7.7981400014 0.0001271913 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0082429379 ,factor on device: 0.0082429379 ,G norm: 0.0082429379 Proposed step size: 0.0008242938 D,D2,D3,E+,E-,E = -7.88085 -7.79814 -7.96356 -10088.741770401597 -10088.741770330817 -10088.741766425781 Predicted gradient component = -0.0000353903 New energy: -7.7981399671 LBFGS step = 0.000006795 Function value and RMS = -7.7981399671 0.0003943395 after 1 LBFGS steps Eigenvalue % change = 0.000000441 Proposed step size: 0.000004225 D,D2,D3,E+,E-,E = -7.91810 -7.79814 -8.03807 -10088.741770387627 -10088.741770382039 -10088.741766425781 Predicted gradient component = -0.0000027940 New energy: -7.7981400223 LBFGS step = 0.000004225 Function value and RMS = -7.7981400223 0.0000730216 after 2 LBFGS steps Eigenvalue % change = 0.000000708 Diagonal inverse Hessian elements = 0.0001710679 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798140 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798140 -0.000000 0.500000 0.000009 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417664295 0.0000143373 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000871029 New energy: -10088.7417664928 LBFGS step = 0.000087103 Function value and RMS = -10088.7417664928 0.0000228919 after 1 LBFGS steps Proposed step size: 0.0000174175 New energy: -10088.7417665040 LBFGS step = 0.000017417 Function value and RMS = -10088.7417665040 0.0000173358 after 2 LBFGS steps Proposed step size: 0.0000017902 New energy: -10088.7417665068 LBFGS step = 0.000001790 Function value and RMS = -10088.7417665068 0.0000143467 after 3 LBFGS steps Proposed step size: 0.0000171249 New energy: -10088.7417665310 LBFGS step = 0.000017125 Function value and RMS = -10088.7417665310 0.0000156773 after 4 LBFGS steps Proposed step size: 0.0000427284 New energy: -10088.7417664705 LBFGS step = 0.000042728 Function value and RMS = -10088.7417664705 0.0000246057 after 5 LBFGS steps Proposed step size: 0.0000265217 New energy: -10088.7417664938 LBFGS step = 0.000026522 Function value and RMS = -10088.7417664938 0.0000156953 after 6 LBFGS steps Proposed step size: 0.0000525454 New energy: -10088.7417665096 LBFGS step = 0.000052545 Function value and RMS = -10088.7417665096 0.0000128833 after 7 LBFGS steps Proposed step size: 0.0000279565 New energy: -10088.7417664910 LBFGS step = 0.000027956 Function value and RMS = -10088.7417664910 0.0000149702 after 8 LBFGS steps Proposed step size: 0.0000576824 New energy: -10088.7417665031 LBFGS step = 0.000057682 Function value and RMS = -10088.7417665031 0.0000168888 after 9 LBFGS steps Proposed step size: 0.0000255059 New energy: -10088.7417665049 LBFGS step = 0.000025506 Function value and RMS = -10088.7417665049 0.0000273922 after 10 LBFGS steps Proposed step size: 0.0000050809 New energy: -10088.7417665143 LBFGS step = 0.000005081 Function value and RMS = -10088.7417665143 0.0000145076 after 11 LBFGS steps Proposed step size: 0.0000050740 New energy: -10088.7417665254 LBFGS step = 0.000005074 Function value and RMS = -10088.7417665254 0.0000123094 after 12 LBFGS steps Proposed step size: 0.0000255982 New energy: -10088.7417665320 LBFGS step = 0.000025598 Function value and RMS = -10088.7417665320 0.0000152834 after 13 LBFGS steps Proposed step size: 0.0000660616 New energy: -10088.7417665115 LBFGS step = 0.000066062 Function value and RMS = -10088.7417665115 0.0000322452 after 14 LBFGS steps Proposed step size: 0.0000505021 New energy: -10088.7417664453 LBFGS step = 0.000050502 Function value and RMS = -10088.7417664453 0.0000144276 after 15 LBFGS steps Proposed step size: 0.0000199024 New energy: -10088.7417664668 LBFGS step = 0.000019902 Function value and RMS = -10088.7417664668 0.0000115421 after 16 LBFGS steps Proposed step size: 0.0000323757 New energy: -10088.7417665375 LBFGS step = 0.000032376 Function value and RMS = -10088.7417665375 0.0000161542 after 17 LBFGS steps Proposed step size: 0.0000385752 New energy: -10088.7417665357 LBFGS step = 0.000038575 Function value and RMS = -10088.7417665357 0.0000288383 after 18 LBFGS steps Proposed step size: 0.0000106901 New energy: -10088.7417665431 LBFGS step = 0.000010690 Function value and RMS = -10088.7417665431 0.0000160782 after 19 LBFGS steps Proposed step size: 0.0000180034 New energy: -10088.7417664807 LBFGS step = 0.000018003 Function value and RMS = -10088.7417664807 0.0000122298 after 20 LBFGS steps Proposed step size: 0.0000204529 New energy: -10088.7417665338 LBFGS step = 0.000020453 Function value and RMS = -10088.7417665338 0.0000142932 after 21 LBFGS steps Proposed step size: 0.0000575964 New energy: -10088.7417665226 LBFGS step = 0.000057596 Function value and RMS = -10088.7417665226 0.0000294024 after 22 LBFGS steps Proposed step size: 0.0000437005 New energy: -10088.7417665254 LBFGS step = 0.000043701 Function value and RMS = -10088.7417665254 0.0000148926 after 23 LBFGS steps Proposed step size: 0.0000125325 New energy: -10088.7417665161 LBFGS step = 0.000012532 Function value and RMS = -10088.7417665161 0.0000118404 after 24 LBFGS steps Proposed step size: 0.0000286866 New energy: -10088.7417664649 LBFGS step = 0.000028687 Function value and RMS = -10088.7417664649 0.0000168471 after 25 LBFGS steps Proposed step size: 0.0000359221 New energy: -10088.7417664919 LBFGS step = 0.000035922 Function value and RMS = -10088.7417664919 0.0000266263 after 26 LBFGS steps Proposed step size: 0.0000114944 New energy: -10088.7417664509 LBFGS step = 0.000011494 Function value and RMS = -10088.7417664509 0.0000161259 after 27 LBFGS steps Proposed step size: 0.0000309316 New energy: -10088.7417665655 LBFGS step = 0.000030932 Function value and RMS = -10088.7417665655 0.0000123487 after 28 LBFGS steps Proposed step size: 0.0000207136 New energy: -10088.7417665767 LBFGS step = 0.000020714 Function value and RMS = -10088.7417665767 0.0000143553 after 29 LBFGS steps Proposed step size: 0.0000692579 New energy: -10088.7417664947 LBFGS step = 0.000069258 Function value and RMS = -10088.7417664947 0.0000246687 after 30 LBFGS steps Proposed step size: 0.0000199578 New energy: -10088.7417665487 LBFGS step = 0.000019958 Function value and RMS = -10088.7417665487 0.0000146717 after 31 LBFGS steps Proposed step size: 0.0000032432 New energy: -10088.7417665813 LBFGS step = 0.000003243 Function value and RMS = -10088.7417665813 0.0000132171 after 32 LBFGS steps Proposed step size: 0.0000179546 New energy: -10088.7417665590 LBFGS step = 0.000017955 Function value and RMS = -10088.7417665590 0.0000162564 after 33 LBFGS steps Proposed step size: 0.0000456625 New energy: -10088.7417664649 LBFGS step = 0.000045662 Function value and RMS = -10088.7417664649 0.0000282958 after 34 LBFGS steps Proposed step size: 0.0000119460 New energy: -10088.7417665049 LBFGS step = 0.000011946 Function value and RMS = -10088.7417665049 0.0000141533 after 35 LBFGS steps Proposed step size: 0.0000276386 New energy: -10088.7417665636 LBFGS step = 0.000027639 Function value and RMS = -10088.7417665636 0.0000122179 after 36 LBFGS steps Proposed step size: 0.0000243607 New energy: -10088.7417664621 LBFGS step = 0.000024361 Function value and RMS = -10088.7417664621 0.0000139173 after 37 LBFGS steps Proposed step size: 0.0000582604 New energy: -10088.7417665198 LBFGS step = 0.000058260 Function value and RMS = -10088.7417665198 0.0000298194 after 38 LBFGS steps Proposed step size: 0.0000467356 New energy: -10088.7417664928 LBFGS step = 0.000046736 Function value and RMS = -10088.7417664928 0.0000159522 after 39 LBFGS steps Proposed step size: 0.0000050465 New energy: -10088.7417664500 LBFGS step = 0.000005046 Function value and RMS = -10088.7417664500 0.0000109801 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006745165 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000110 Beginning of optimization cycle 171. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83429 -7.79813 -7.87044 -10088.741770401597 -10088.741770332679 -10088.741766449995 Predicted gradient component = -0.0000344589 Function value and RMS = -7.7981280122 0.0001010714 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0065501784 ,factor on device: 0.0065501784 ,G norm: 0.0065501784 Proposed step size: 0.0006550178 D,D2,D3,E+,E-,E = -7.86316 -7.79813 -7.92818 -10088.741770397872 -10088.741770365275 -10088.741766449995 Predicted gradient component = -0.0000162981 New energy: -7.7981280109 LBFGS step = 0.000004290 Function value and RMS = -7.7981280109 0.0001875626 after 1 LBFGS steps Eigenvalue % change = 0.000000016 Diagonal inverse Hessian elements = 0.0002054491 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798128 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798128 -0.000000 0.500000 0.000251 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417664705 0.0000109801 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000043219 New energy: -10088.7417665217 LBFGS step = 0.000004322 Function value and RMS = -10088.7417665217 0.0000143491 after 1 LBFGS steps Proposed step size: 0.0000276615 New energy: -10088.7417665012 LBFGS step = 0.000027662 Function value and RMS = -10088.7417665012 0.0000260873 after 2 LBFGS steps Proposed step size: 0.0000221254 New energy: -10088.7417665198 LBFGS step = 0.000022125 Function value and RMS = -10088.7417665198 0.0000173460 after 3 LBFGS steps Proposed step size: 0.0000589328 New energy: -10088.7417666037 LBFGS step = 0.000058933 Function value and RMS = -10088.7417666037 0.0000126652 after 4 LBFGS steps Proposed step size: 0.0000307228 New energy: -10088.7417665320 LBFGS step = 0.000030723 Function value and RMS = -10088.7417665320 0.0000162482 after 5 LBFGS steps Proposed step size: 0.0000414686 New energy: -10088.7417665264 LBFGS step = 0.000041469 Function value and RMS = -10088.7417665264 0.0000150909 after 6 LBFGS steps Proposed step size: 0.0000498475 New energy: -10088.7417665133 LBFGS step = 0.000049848 Function value and RMS = -10088.7417665133 0.0000308872 after 7 LBFGS steps Proposed step size: 0.0000240609 New energy: -10088.7417665338 LBFGS step = 0.000024061 Function value and RMS = -10088.7417665338 0.0000131641 after 8 LBFGS steps Proposed step size: 0.0000039531 New energy: -10088.7417665534 LBFGS step = 0.000003953 Function value and RMS = -10088.7417665534 0.0000111405 after 9 LBFGS steps Proposed step size: 0.0000091016 New energy: -10088.7417665441 LBFGS step = 0.000009102 Function value and RMS = -10088.7417665441 0.0000145880 after 10 LBFGS steps Proposed step size: 0.0000520199 New energy: -10088.7417665198 LBFGS step = 0.000052020 Function value and RMS = -10088.7417665198 0.0000328313 after 11 LBFGS steps Proposed step size: 0.0000158749 New energy: -10088.7417665320 LBFGS step = 0.000015875 Function value and RMS = -10088.7417665320 0.0000151149 after 12 LBFGS steps Proposed step size: 0.0000380729 New energy: -10088.7417665161 LBFGS step = 0.000038073 Function value and RMS = -10088.7417665161 0.0000113834 after 13 LBFGS steps Proposed step size: 0.0000315202 New energy: -10088.7417665152 LBFGS step = 0.000031520 Function value and RMS = -10088.7417665152 0.0000139485 after 14 LBFGS steps Proposed step size: 0.0000507271 New energy: -10088.7417665059 LBFGS step = 0.000050727 Function value and RMS = -10088.7417665059 0.0000188162 after 15 LBFGS steps Proposed step size: 0.0000999645 New energy: -10088.7417664295 LBFGS step = 0.000099964 Function value and RMS = -10088.7417664295 0.0000464051 after 16 LBFGS steps Proposed step size: 0.0000383016 New energy: -10088.7417665562 LBFGS step = 0.000038302 Function value and RMS = -10088.7417665562 0.0000113816 after 17 LBFGS steps Proposed step size: 0.0000103674 New energy: -10088.7417664994 LBFGS step = 0.000010367 Function value and RMS = -10088.7417664994 0.0000102245 after 18 LBFGS steps Proposed step size: 0.0000050362 New energy: -10088.7417665422 LBFGS step = 0.000005036 Function value and RMS = -10088.7417665422 0.0000134737 after 19 LBFGS steps Proposed step size: 0.0000325594 New energy: -10088.7417665413 LBFGS step = 0.000032559 Function value and RMS = -10088.7417665413 0.0000280230 after 20 LBFGS steps Proposed step size: 0.0000415289 New energy: -10088.7417665273 LBFGS step = 0.000041529 Function value and RMS = -10088.7417665273 0.0000143551 after 21 LBFGS steps Proposed step size: 0.0000418965 New energy: -10088.7417665264 LBFGS step = 0.000041897 Function value and RMS = -10088.7417665264 0.0000113065 after 22 LBFGS steps Proposed step size: 0.0000480892 New energy: -10088.7417664779 LBFGS step = 0.000048089 Function value and RMS = -10088.7417664779 0.0000146348 after 23 LBFGS steps Proposed step size: 0.0000567073 New energy: -10088.7417665217 LBFGS step = 0.000056707 Function value and RMS = -10088.7417665217 0.0000266270 after 24 LBFGS steps Proposed step size: 0.0000132778 New energy: -10088.7417664817 LBFGS step = 0.000013278 Function value and RMS = -10088.7417664817 0.0000153415 after 25 LBFGS steps Proposed step size: 0.0000040999 New energy: -10088.7417665040 LBFGS step = 0.000004100 Function value and RMS = -10088.7417665040 0.0000125694 after 26 LBFGS steps Proposed step size: 0.0000080973 New energy: -10088.7417665981 LBFGS step = 0.000008097 Function value and RMS = -10088.7417665981 0.0000151847 after 27 LBFGS steps Proposed step size: 0.0000366395 New energy: -10088.7417665720 LBFGS step = 0.000036639 Function value and RMS = -10088.7417665720 0.0000278572 after 28 LBFGS steps Proposed step size: 0.0000314815 New energy: -10088.7417664332 LBFGS step = 0.000031482 Function value and RMS = -10088.7417664332 0.0000157610 after 29 LBFGS steps Proposed step size: 0.0000448614 New energy: -10088.7417665171 LBFGS step = 0.000044861 Function value and RMS = -10088.7417665171 0.0000141719 after 30 LBFGS steps Proposed step size: 0.0000485430 New energy: -10088.7417665357 LBFGS step = 0.000048543 Function value and RMS = -10088.7417665357 0.0000169974 after 31 LBFGS steps Proposed step size: 0.0000783423 New energy: -10088.7417665077 LBFGS step = 0.000078342 Function value and RMS = -10088.7417665077 0.0000315091 after 32 LBFGS steps Proposed step size: 0.0000083429 New energy: -10088.7417664817 LBFGS step = 0.000008343 Function value and RMS = -10088.7417664817 0.0000151939 after 33 LBFGS steps Proposed step size: 0.0000047291 New energy: -10088.7417665441 LBFGS step = 0.000004729 Function value and RMS = -10088.7417665441 0.0000135803 after 34 LBFGS steps Proposed step size: 0.0000127935 New energy: -10088.7417665198 LBFGS step = 0.000012794 Function value and RMS = -10088.7417665198 0.0000148473 after 35 LBFGS steps Proposed step size: 0.0000459110 New energy: -10088.7417665310 LBFGS step = 0.000045911 Function value and RMS = -10088.7417665310 0.0000237660 after 36 LBFGS steps Proposed step size: 0.0000703222 New energy: -10088.7417665040 LBFGS step = 0.000070322 Function value and RMS = -10088.7417665040 0.0000219432 after 37 LBFGS steps Proposed step size: 0.0000095668 New energy: -10088.7417665413 LBFGS step = 0.000009567 Function value and RMS = -10088.7417665413 0.0000121172 after 38 LBFGS steps Proposed step size: 0.0000241093 New energy: -10088.7417665534 LBFGS step = 0.000024109 Function value and RMS = -10088.7417665534 0.0000138925 after 39 LBFGS steps Proposed step size: 0.0000279592 New energy: -10088.7417665711 LBFGS step = 0.000027959 Function value and RMS = -10088.7417665711 0.0000185280 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008156351 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000185 Beginning of optimization cycle 172. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72625 -7.79816 -7.65435 -10088.741770463064 -10088.741770405322 -10088.741766571067 Predicted gradient component = -0.0000288710 Function value and RMS = -7.7981581576 0.0001213260 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0078628257 ,factor on device: 0.0078628257 ,G norm: 0.0078628257 Proposed step size: 0.0007862826 D,D2,D3,E+,E-,E = -7.77747 -7.79816 -7.75679 -10088.741770463996 -10088.741770455614 -10088.741766571067 Predicted gradient component = -0.0000041910 New energy: -7.7981581098 LBFGS step = 0.000006182 Function value and RMS = -7.7981581098 0.0004001387 after 1 LBFGS steps Eigenvalue % change = 0.000000613 Proposed step size: 0.000004116 D,D2,D3,E+,E-,E = -7.74022 -7.79816 -7.68229 -10088.741770446301 -10088.741770436056 -10088.741766571067 Predicted gradient component = -0.0000051223 New energy: -7.7981581598 LBFGS step = 0.000004116 Function value and RMS = -7.7981581598 0.0000623784 after 2 LBFGS steps Eigenvalue % change = 0.000000641 Diagonal inverse Hessian elements = 0.0001616252 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798158 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798158 -0.000000 0.500000 0.001080 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417665692 0.0000185280 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000640385 New energy: -10088.7417666242 LBFGS step = 0.000064038 Function value and RMS = -10088.7417666242 0.0000212480 after 1 LBFGS steps Proposed step size: 0.0000232268 New energy: -10088.7417664817 LBFGS step = 0.000023227 Function value and RMS = -10088.7417664817 0.0000155773 after 2 LBFGS steps Proposed step size: 0.0000136789 New energy: -10088.7417665552 LBFGS step = 0.000013679 Function value and RMS = -10088.7417665552 0.0000148542 after 3 LBFGS steps Proposed step size: 0.0000215758 New energy: -10088.7417665571 LBFGS step = 0.000021576 Function value and RMS = -10088.7417665571 0.0000170778 after 4 LBFGS steps Proposed step size: 0.0000538159 New energy: -10088.7417665925 LBFGS step = 0.000053816 Function value and RMS = -10088.7417665925 0.0000230792 after 5 LBFGS steps Proposed step size: 0.0000327762 New energy: -10088.7417665171 LBFGS step = 0.000032776 Function value and RMS = -10088.7417665171 0.0000161169 after 6 LBFGS steps Proposed step size: 0.0000325724 New energy: -10088.7417665767 LBFGS step = 0.000032572 Function value and RMS = -10088.7417665767 0.0000148010 after 7 LBFGS steps Proposed step size: 0.0000315540 New energy: -10088.7417665599 LBFGS step = 0.000031554 Function value and RMS = -10088.7417665599 0.0000169184 after 8 LBFGS steps Proposed step size: 0.0000557510 New energy: -10088.7417665720 LBFGS step = 0.000055751 Function value and RMS = -10088.7417665720 0.0000246601 after 9 LBFGS steps Proposed step size: 0.0000304945 New energy: -10088.7417665320 LBFGS step = 0.000030494 Function value and RMS = -10088.7417665320 0.0000156426 after 10 LBFGS steps Proposed step size: 0.0000142656 New energy: -10088.7417665860 LBFGS step = 0.000014266 Function value and RMS = -10088.7417665860 0.0000143312 after 11 LBFGS steps Proposed step size: 0.0000260994 New energy: -10088.7417666242 LBFGS step = 0.000026099 Function value and RMS = -10088.7417666242 0.0000187985 after 12 LBFGS steps Proposed step size: 0.0000460312 New energy: -10088.7417665515 LBFGS step = 0.000046031 Function value and RMS = -10088.7417665515 0.0000238024 after 13 LBFGS steps Proposed step size: 0.0000290715 New energy: -10088.7417665124 LBFGS step = 0.000029071 Function value and RMS = -10088.7417665124 0.0000159277 after 14 LBFGS steps Proposed step size: 0.0000474464 New energy: -10088.7417665627 LBFGS step = 0.000047446 Function value and RMS = -10088.7417665627 0.0000171158 after 15 LBFGS steps Proposed step size: 0.0000353280 New energy: -10088.7417665562 LBFGS step = 0.000035328 Function value and RMS = -10088.7417665562 0.0000193790 after 16 LBFGS steps Proposed step size: 0.0000453112 New energy: -10088.7417665431 LBFGS step = 0.000045311 Function value and RMS = -10088.7417665431 0.0000176505 after 17 LBFGS steps Proposed step size: 0.0000925368 New energy: -10088.7417665916 LBFGS step = 0.000092537 Function value and RMS = -10088.7417665916 0.0000508026 after 18 LBFGS steps Proposed step size: 0.0000078016 New energy: -10088.7417665357 LBFGS step = 0.000007802 Function value and RMS = -10088.7417665357 0.0000148114 after 19 LBFGS steps Proposed step size: 0.0000028318 New energy: -10088.7417665599 LBFGS step = 0.000002832 Function value and RMS = -10088.7417665599 0.0000121669 after 20 LBFGS steps Proposed step size: 0.0000232811 New energy: -10088.7417665794 LBFGS step = 0.000023281 Function value and RMS = -10088.7417665794 0.0000160937 after 21 LBFGS steps Proposed step size: 0.0000501792 New energy: -10088.7417665627 LBFGS step = 0.000050179 Function value and RMS = -10088.7417665627 0.0000237960 after 22 LBFGS steps Proposed step size: 0.0000857723 New energy: -10088.7417665115 LBFGS step = 0.000085772 Function value and RMS = -10088.7417665115 0.0000187789 after 23 LBFGS steps Proposed step size: 0.0000371737 New energy: -10088.7417665347 LBFGS step = 0.000037174 Function value and RMS = -10088.7417665347 0.0000143948 after 24 LBFGS steps Proposed step size: 0.0000511210 New energy: -10088.7417665590 LBFGS step = 0.000051121 Function value and RMS = -10088.7417665590 0.0000185944 after 25 LBFGS steps Proposed step size: 0.0000339452 New energy: -10088.7417666325 LBFGS step = 0.000033945 Function value and RMS = -10088.7417666325 0.0000246269 after 26 LBFGS steps Proposed step size: 0.0000289711 New energy: -10088.7417665692 LBFGS step = 0.000028971 Function value and RMS = -10088.7417665692 0.0000175936 after 27 LBFGS steps Proposed step size: 0.0000539407 New energy: -10088.7417665469 LBFGS step = 0.000053941 Function value and RMS = -10088.7417665469 0.0000247756 after 28 LBFGS steps Proposed step size: 0.0000231569 New energy: -10088.7417665934 LBFGS step = 0.000023157 Function value and RMS = -10088.7417665934 0.0000183437 after 29 LBFGS steps Proposed step size: 0.0000216738 New energy: -10088.7417665748 LBFGS step = 0.000021674 Function value and RMS = -10088.7417665748 0.0000165543 after 30 LBFGS steps Proposed step size: 0.0000647483 New energy: -10088.7417665552 LBFGS step = 0.000064748 Function value and RMS = -10088.7417665552 0.0000207316 after 31 LBFGS steps Proposed step size: 0.0000671842 New energy: -10088.7417665888 LBFGS step = 0.000067184 Function value and RMS = -10088.7417665888 0.0000335166 after 32 LBFGS steps Proposed step size: 0.0000034121 New energy: -10088.7417665878 LBFGS step = 0.000003412 Function value and RMS = -10088.7417665878 0.0000173101 after 33 LBFGS steps Proposed step size: 0.0000143296 New energy: -10088.7417665925 LBFGS step = 0.000014330 Function value and RMS = -10088.7417665925 0.0000138016 after 34 LBFGS steps Proposed step size: 0.0000226849 New energy: -10088.7417666037 LBFGS step = 0.000022685 Function value and RMS = -10088.7417666037 0.0000163948 after 35 LBFGS steps Proposed step size: 0.0000566254 New energy: -10088.7417666018 LBFGS step = 0.000056625 Function value and RMS = -10088.7417666018 0.0000195757 after 36 LBFGS steps Proposed step size: 0.0001247435 New energy: -10088.7417665841 LBFGS step = 0.000124743 Function value and RMS = -10088.7417665841 0.0000710521 after 37 LBFGS steps Proposed step size: 0.0000293771 New energy: -10088.7417666120 LBFGS step = 0.000029377 Function value and RMS = -10088.7417666120 0.0000142305 after 38 LBFGS steps Proposed step size: 0.0000031827 New energy: -10088.7417665077 LBFGS step = 0.000003183 Function value and RMS = -10088.7417665077 0.0000116260 after 39 LBFGS steps Proposed step size: 0.0000327023 New energy: -10088.7417665990 LBFGS step = 0.000032702 Function value and RMS = -10088.7417665990 0.0000156755 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014319223 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000157 Beginning of optimization cycle 173. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85664 -7.79814 -7.91513 -10088.741770509630 -10088.741770545021 -10088.741766599007 Predicted gradient component = 0.0000176951 Function value and RMS = -7.7981443644 0.0000622654 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0040352588 ,factor on device: 0.0040352588 ,G norm: 0.0040352588 Proposed step size: 0.0004035259 D,D2,D3,E+,E-,E = -7.83708 -7.79814 -7.87601 -10088.741770495661 -10088.741770539433 -10088.741766599007 Predicted gradient component = 0.0000218861 New energy: -7.7981443626 LBFGS step = 0.000001628 Function value and RMS = -7.7981443626 0.0000675896 after 1 LBFGS steps Eigenvalue % change = 0.000000022 Diagonal inverse Hessian elements = 0.0001704893 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798144 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798144 -0.000000 0.500000 0.001933 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417666018 0.0000156755 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000486757 New energy: -10088.7417665543 LBFGS step = 0.000048676 Function value and RMS = -10088.7417665543 0.0000223182 after 1 LBFGS steps Proposed step size: 0.0001057981 New energy: -10088.7417666074 LBFGS step = 0.000105798 Function value and RMS = -10088.7417666074 0.0000310223 after 2 LBFGS steps Proposed step size: 0.0000033167 New energy: -10088.7417665860 LBFGS step = 0.000003317 Function value and RMS = -10088.7417665860 0.0000137622 after 3 LBFGS steps Proposed step size: 0.0000080191 New energy: -10088.7417666242 LBFGS step = 0.000008019 Function value and RMS = -10088.7417666242 0.0000150058 after 4 LBFGS steps Proposed step size: 0.0000243399 New energy: -10088.7417665794 LBFGS step = 0.000024340 Function value and RMS = -10088.7417665794 0.0000174851 after 5 LBFGS steps Proposed step size: 0.0000738948 New energy: -10088.7417665999 LBFGS step = 0.000073895 Function value and RMS = -10088.7417665999 0.0000473049 after 6 LBFGS steps Proposed step size: 0.0000302824 New energy: -10088.7417665999 LBFGS step = 0.000030282 Function value and RMS = -10088.7417665999 0.0000167633 after 7 LBFGS steps Proposed step size: 0.0000221187 New energy: -10088.7417666046 LBFGS step = 0.000022119 Function value and RMS = -10088.7417666046 0.0000125894 after 8 LBFGS steps Proposed step size: 0.0000412407 New energy: -10088.7417665767 LBFGS step = 0.000041241 Function value and RMS = -10088.7417665767 0.0000169810 after 9 LBFGS steps Proposed step size: 0.0000587163 New energy: -10088.7417666074 LBFGS step = 0.000058716 Function value and RMS = -10088.7417666074 0.0000215340 after 10 LBFGS steps Proposed step size: 0.0001169521 New energy: -10088.7417665701 LBFGS step = 0.000116952 Function value and RMS = -10088.7417665701 0.0000399993 after 11 LBFGS steps Proposed step size: 0.0000029677 New energy: -10088.7417666437 LBFGS step = 0.000002968 Function value and RMS = -10088.7417666437 0.0000142941 after 12 LBFGS steps Proposed step size: 0.0000036370 New energy: -10088.7417665478 LBFGS step = 0.000003637 Function value and RMS = -10088.7417665478 0.0000143441 after 13 LBFGS steps Proposed step size: 0.0000186635 New energy: -10088.7417666102 LBFGS step = 0.000018663 Function value and RMS = -10088.7417666102 0.0000181074 after 14 LBFGS steps Proposed step size: 0.0000652424 New energy: -10088.7417665413 LBFGS step = 0.000065242 Function value and RMS = -10088.7417665413 0.0000405839 after 15 LBFGS steps Proposed step size: 0.0000395323 New energy: -10088.7417665645 LBFGS step = 0.000039532 Function value and RMS = -10088.7417665645 0.0000175860 after 16 LBFGS steps Proposed step size: 0.0000428161 New energy: -10088.7417666130 LBFGS step = 0.000042816 Function value and RMS = -10088.7417666130 0.0000140272 after 17 LBFGS steps Proposed step size: 0.0000522200 New energy: -10088.7417666130 LBFGS step = 0.000052220 Function value and RMS = -10088.7417666130 0.0000175768 after 18 LBFGS steps Proposed step size: 0.0000665284 New energy: -10088.7417665580 LBFGS step = 0.000066528 Function value and RMS = -10088.7417665580 0.0000226108 after 19 LBFGS steps Proposed step size: 0.0001184178 New energy: -10088.7417666158 LBFGS step = 0.000118418 Function value and RMS = -10088.7417666158 0.0000367165 after 20 LBFGS steps Proposed step size: 0.0000181172 New energy: -10088.7417665757 LBFGS step = 0.000018117 Function value and RMS = -10088.7417665757 0.0000145175 after 21 LBFGS steps Proposed step size: 0.0000137862 New energy: -10088.7417666754 LBFGS step = 0.000013786 Function value and RMS = -10088.7417666754 0.0000154311 after 22 LBFGS steps Proposed step size: 0.0000142727 New energy: -10088.7417666186 LBFGS step = 0.000014273 Function value and RMS = -10088.7417666186 0.0000183348 after 23 LBFGS steps Proposed step size: 0.0000722959 New energy: -10088.7417666689 LBFGS step = 0.000072296 Function value and RMS = -10088.7417666689 0.0000418481 after 24 LBFGS steps Proposed step size: 0.0000650272 New energy: -10088.7417666316 LBFGS step = 0.000065027 Function value and RMS = -10088.7417666316 0.0000178335 after 25 LBFGS steps Proposed step size: 0.0000473880 New energy: -10088.7417665804 LBFGS step = 0.000047388 Function value and RMS = -10088.7417665804 0.0000137683 after 26 LBFGS steps Proposed step size: 0.0000652684 New energy: -10088.7417666391 LBFGS step = 0.000065268 Function value and RMS = -10088.7417666391 0.0000174547 after 27 LBFGS steps Proposed step size: 0.0000597328 New energy: -10088.7417666223 LBFGS step = 0.000059733 Function value and RMS = -10088.7417666223 0.0000288958 after 28 LBFGS steps Proposed step size: 0.0000536132 New energy: -10088.7417665720 LBFGS step = 0.000053613 Function value and RMS = -10088.7417665720 0.0000188721 after 29 LBFGS steps Proposed step size: 0.0000167052 New energy: -10088.7417665944 LBFGS step = 0.000016705 Function value and RMS = -10088.7417665944 0.0000156084 after 30 LBFGS steps Proposed step size: 0.0000086240 New energy: -10088.7417665189 LBFGS step = 0.000008624 Function value and RMS = -10088.7417665189 0.0000220681 after 31 LBFGS steps Proposed step size: 0.0000241707 New energy: -10088.7417665785 LBFGS step = 0.000024171 Function value and RMS = -10088.7417665785 0.0000222573 after 32 LBFGS steps Proposed step size: 0.0000618583 New energy: -10088.7417666074 LBFGS step = 0.000061858 Function value and RMS = -10088.7417666074 0.0000195031 after 33 LBFGS steps Proposed step size: 0.0001072707 New energy: -10088.7417665785 LBFGS step = 0.000107271 Function value and RMS = -10088.7417665785 0.0000375796 after 34 LBFGS steps Proposed step size: 0.0000290322 New energy: -10088.7417666353 LBFGS step = 0.000029032 Function value and RMS = -10088.7417666353 0.0000176822 after 35 LBFGS steps Proposed step size: 0.0000229514 New energy: -10088.7417666242 LBFGS step = 0.000022951 Function value and RMS = -10088.7417666242 0.0000171464 after 36 LBFGS steps Proposed step size: 0.0000388359 New energy: -10088.7417665897 LBFGS step = 0.000038836 Function value and RMS = -10088.7417665897 0.0000202753 after 37 LBFGS steps Proposed step size: 0.0000549432 New energy: -10088.7417666130 LBFGS step = 0.000054943 Function value and RMS = -10088.7417666130 0.0000288430 after 38 LBFGS steps Proposed step size: 0.0000740982 New energy: -10088.7417665739 LBFGS step = 0.000074098 Function value and RMS = -10088.7417665739 0.0000189760 after 39 LBFGS steps Proposed step size: 0.0000186854 New energy: -10088.7417666549 LBFGS step = 0.000018685 Function value and RMS = -10088.7417666549 0.0000148316 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006619058 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000148 Beginning of optimization cycle 174. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77096 -7.79816 -7.74376 -10088.741770555265 -10088.741770525463 -10088.741766654886 Predicted gradient component = -0.0000149012 Function value and RMS = -7.7981558502 0.0000717516 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0046500374 ,factor on device: 0.0046500374 ,G norm: 0.0046500374 Proposed step size: 0.0004650037 D,D2,D3,E+,E-,E = -7.81380 -7.79816 -7.82944 -10088.741770580411 -10088.741770543158 -10088.741766654886 Predicted gradient component = -0.0000186265 New energy: -7.7981558519 LBFGS step = 0.000002162 Function value and RMS = -7.7981558519 0.0001037317 after 1 LBFGS steps Eigenvalue % change = 0.000000021 Diagonal inverse Hessian elements = 0.0001640763 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798156 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798156 -0.000000 0.500000 0.003628 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417666120 0.0000148316 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000383451 New energy: -10088.7417666223 LBFGS step = 0.000038345 Function value and RMS = -10088.7417666223 0.0000222580 after 1 LBFGS steps Proposed step size: 0.0000468605 New energy: -10088.7417666679 LBFGS step = 0.000046861 Function value and RMS = -10088.7417666679 0.0000269394 after 2 LBFGS steps Proposed step size: 0.0000362780 New energy: -10088.7417665878 LBFGS step = 0.000036278 Function value and RMS = -10088.7417665878 0.0000202494 after 3 LBFGS steps Proposed step size: 0.0001054208 New energy: -10088.7417666353 LBFGS step = 0.000105421 Function value and RMS = -10088.7417666353 0.0000223802 after 4 LBFGS steps Proposed step size: 0.0000506963 New energy: -10088.7417666111 LBFGS step = 0.000050696 Function value and RMS = -10088.7417666111 0.0000299614 after 5 LBFGS steps Proposed step size: 0.0000136874 New energy: -10088.7417666307 LBFGS step = 0.000013687 Function value and RMS = -10088.7417666307 0.0000212836 after 6 LBFGS steps Proposed step size: 0.0000509326 New energy: -10088.7417666018 LBFGS step = 0.000050933 Function value and RMS = -10088.7417666018 0.0000181074 after 7 LBFGS steps Proposed step size: 0.0000316942 New energy: -10088.7417666717 LBFGS step = 0.000031694 Function value and RMS = -10088.7417666717 0.0000204277 after 8 LBFGS steps Proposed step size: 0.0000895986 New energy: -10088.7417666540 LBFGS step = 0.000089599 Function value and RMS = -10088.7417666540 0.0000185041 after 9 LBFGS steps Proposed step size: 0.0000644448 New energy: -10088.7417666782 LBFGS step = 0.000064445 Function value and RMS = -10088.7417666782 0.0000300455 after 10 LBFGS steps Proposed step size: 0.0000317585 New energy: -10088.7417666297 LBFGS step = 0.000031759 Function value and RMS = -10088.7417666297 0.0000196446 after 11 LBFGS steps Proposed step size: 0.0000377599 New energy: -10088.7417666391 LBFGS step = 0.000037760 Function value and RMS = -10088.7417666391 0.0000165904 after 12 LBFGS steps Proposed step size: 0.0000392789 New energy: -10088.7417666428 LBFGS step = 0.000039279 Function value and RMS = -10088.7417666428 0.0000209613 after 13 LBFGS steps Proposed step size: 0.0000694879 New energy: -10088.7417666344 LBFGS step = 0.000069488 Function value and RMS = -10088.7417666344 0.0000197634 after 14 LBFGS steps Proposed step size: 0.0000453521 New energy: -10088.7417666484 LBFGS step = 0.000045352 Function value and RMS = -10088.7417666484 0.0000185041 after 15 LBFGS steps Proposed step size: 0.0000563715 New energy: -10088.7417666521 LBFGS step = 0.000056372 Function value and RMS = -10088.7417666521 0.0000225444 after 16 LBFGS steps Proposed step size: 0.0000426871 New energy: -10088.7417666139 LBFGS step = 0.000042687 Function value and RMS = -10088.7417666139 0.0000213529 after 17 LBFGS steps Proposed step size: 0.0000263319 New energy: -10088.7417666856 LBFGS step = 0.000026332 Function value and RMS = -10088.7417666856 0.0000181684 after 18 LBFGS steps Proposed step size: 0.0000796314 New energy: -10088.7417666735 LBFGS step = 0.000079631 Function value and RMS = -10088.7417666735 0.0000331528 after 19 LBFGS steps Proposed step size: 0.0000460757 New energy: -10088.7417666139 LBFGS step = 0.000046076 Function value and RMS = -10088.7417666139 0.0000215547 after 20 LBFGS steps Proposed step size: 0.0000155767 New energy: -10088.7417666493 LBFGS step = 0.000015577 Function value and RMS = -10088.7417666493 0.0000174880 after 21 LBFGS steps Proposed step size: 0.0000703487 New energy: -10088.7417666540 LBFGS step = 0.000070349 Function value and RMS = -10088.7417666540 0.0000218841 after 22 LBFGS steps Proposed step size: 0.0000689561 New energy: -10088.7417666446 LBFGS step = 0.000068956 Function value and RMS = -10088.7417666446 0.0000373801 after 23 LBFGS steps Proposed step size: 0.0000056808 New energy: -10088.7417666251 LBFGS step = 0.000005681 Function value and RMS = -10088.7417666251 0.0000208513 after 24 LBFGS steps Proposed step size: 0.0000364553 New energy: -10088.7417666297 LBFGS step = 0.000036455 Function value and RMS = -10088.7417666297 0.0000159090 after 25 LBFGS steps Proposed step size: 0.0000424274 New energy: -10088.7417666456 LBFGS step = 0.000042427 Function value and RMS = -10088.7417666456 0.0000187331 after 26 LBFGS steps Proposed step size: 0.0000865866 New energy: -10088.7417666567 LBFGS step = 0.000086587 Function value and RMS = -10088.7417666567 0.0000279794 after 27 LBFGS steps Proposed step size: 0.0001762551 New energy: -10088.7417667042 LBFGS step = 0.000176255 Function value and RMS = -10088.7417667042 0.0000541385 after 28 LBFGS steps Proposed step size: 0.0000458114 New energy: -10088.7417666642 LBFGS step = 0.000045811 Function value and RMS = -10088.7417666642 0.0000152429 after 29 LBFGS steps Proposed step size: 0.0000043922 New energy: -10088.7417666540 LBFGS step = 0.000004392 Function value and RMS = -10088.7417666540 0.0000132651 after 30 LBFGS steps Proposed step size: 0.0000295866 New energy: -10088.7417666651 LBFGS step = 0.000029587 Function value and RMS = -10088.7417666651 0.0000196870 after 31 LBFGS steps Proposed step size: 0.0000717633 New energy: -10088.7417666866 LBFGS step = 0.000071763 Function value and RMS = -10088.7417666866 0.0000365371 after 32 LBFGS steps Proposed step size: 0.0000535473 New energy: -10088.7417666558 LBFGS step = 0.000053547 Function value and RMS = -10088.7417666558 0.0000189025 after 33 LBFGS steps Proposed step size: 0.0000646907 New energy: -10088.7417666651 LBFGS step = 0.000064691 Function value and RMS = -10088.7417666651 0.0000147838 after 34 LBFGS steps Proposed step size: 0.0000544341 New energy: -10088.7417666195 LBFGS step = 0.000054434 Function value and RMS = -10088.7417666195 0.0000182893 after 35 LBFGS steps Proposed step size: 0.0000945126 New energy: -10088.7417666586 LBFGS step = 0.000094513 Function value and RMS = -10088.7417666586 0.0000323758 after 36 LBFGS steps Proposed step size: 0.0000544406 New energy: -10088.7417667108 LBFGS step = 0.000054441 Function value and RMS = -10088.7417667108 0.0000201761 after 37 LBFGS steps Proposed step size: 0.0000104870 New energy: -10088.7417666586 LBFGS step = 0.000010487 Function value and RMS = -10088.7417666586 0.0000159740 after 38 LBFGS steps Proposed step size: 0.0000241995 New energy: -10088.7417667191 LBFGS step = 0.000024199 Function value and RMS = -10088.7417667191 0.0000228616 after 39 LBFGS steps Proposed step size: 0.0000538258 New energy: -10088.7417666269 LBFGS step = 0.000053826 Function value and RMS = -10088.7417666269 0.0000260572 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004966198 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000261 Beginning of optimization cycle 175. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83522 -7.79814 -7.87229 -10088.741770548746 -10088.741770540364 -10088.741766626947 Predicted gradient component = -0.0000041910 Function value and RMS = -7.7981397924 0.0001069695 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0069324163 ,factor on device: 0.0069324163 ,G norm: 0.0069324163 Proposed step size: 0.0006932416 D,D2,D3,E+,E-,E = -7.82683 -7.79814 -7.85553 -10088.741770547815 -10088.741770532914 -10088.741766626947 Predicted gradient component = -0.0000074506 New energy: -7.7981397620 LBFGS step = 0.000004806 Function value and RMS = -7.7981397620 0.0003358040 after 1 LBFGS steps Eigenvalue % change = 0.000000390 Proposed step size: 0.000003158 D,D2,D3,E+,E-,E = -7.82963 -7.79814 -7.86112 -10088.741770537570 -10088.741770545952 -10088.741766626947 Predicted gradient component = 0.0000041910 New energy: -7.7981398059 LBFGS step = 0.000003158 Function value and RMS = -7.7981398059 0.0000550772 after 2 LBFGS steps Eigenvalue % change = 0.000000564 Diagonal inverse Hessian elements = 0.0001502886 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798140 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798140 0.000000 0.500000 0.000522 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417666335 0.0000260572 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000519847 New energy: -10088.7417667331 LBFGS step = 0.000051985 Function value and RMS = -10088.7417667331 0.0000196272 after 1 LBFGS steps Proposed step size: 0.0001205555 New energy: -10088.7417667005 LBFGS step = 0.000120556 Function value and RMS = -10088.7417667005 0.0000248515 after 2 LBFGS steps Proposed step size: 0.0000472822 New energy: -10088.7417666530 LBFGS step = 0.000047282 Function value and RMS = -10088.7417666530 0.0000212910 after 3 LBFGS steps Proposed step size: 0.0000122128 New energy: -10088.7417667583 LBFGS step = 0.000012213 Function value and RMS = -10088.7417667583 0.0000184899 after 4 LBFGS steps Proposed step size: 0.0000623706 New energy: -10088.7417667164 LBFGS step = 0.000062371 Function value and RMS = -10088.7417667164 0.0000294522 after 5 LBFGS steps Proposed step size: 0.0000472612 New energy: -10088.7417666484 LBFGS step = 0.000047261 Function value and RMS = -10088.7417666484 0.0000295322 after 6 LBFGS steps Proposed step size: 0.0000017548 New energy: -10088.7417666959 LBFGS step = 0.000001755 Function value and RMS = -10088.7417666959 0.0000164422 after 7 LBFGS steps Proposed step size: 0.0000282957 New energy: -10088.7417666148 LBFGS step = 0.000028296 Function value and RMS = -10088.7417666148 0.0000124010 after 8 LBFGS steps Proposed step size: 0.0000488231 New energy: -10088.7417667424 LBFGS step = 0.000048823 Function value and RMS = -10088.7417667424 0.0000163988 after 9 LBFGS steps Proposed step size: 0.0000734224 New energy: -10088.7417666782 LBFGS step = 0.000073422 Function value and RMS = -10088.7417666782 0.0000211543 after 10 LBFGS steps Proposed step size: 0.0001725964 New energy: -10088.7417667098 LBFGS step = 0.000172596 Function value and RMS = -10088.7417667098 0.0000565542 after 11 LBFGS steps Proposed step size: 0.0000518620 New energy: -10088.7417667080 LBFGS step = 0.000051862 Function value and RMS = -10088.7417667080 0.0000127753 after 12 LBFGS steps Proposed step size: 0.0000108780 New energy: -10088.7417667322 LBFGS step = 0.000010878 Function value and RMS = -10088.7417667322 0.0000113545 after 13 LBFGS steps Proposed step size: 0.0000122897 New energy: -10088.7417666921 LBFGS step = 0.000012290 Function value and RMS = -10088.7417666921 0.0000160689 after 14 LBFGS steps Proposed step size: 0.0000440452 New energy: -10088.7417667005 LBFGS step = 0.000044045 Function value and RMS = -10088.7417667005 0.0000375269 after 15 LBFGS steps Proposed step size: 0.0000283144 New energy: -10088.7417667108 LBFGS step = 0.000028314 Function value and RMS = -10088.7417667108 0.0000161696 after 16 LBFGS steps Proposed step size: 0.0000448011 New energy: -10088.7417666856 LBFGS step = 0.000044801 Function value and RMS = -10088.7417666856 0.0000127748 after 17 LBFGS steps Proposed step size: 0.0000456387 New energy: -10088.7417666605 LBFGS step = 0.000045639 Function value and RMS = -10088.7417666605 0.0000153078 after 18 LBFGS steps Proposed step size: 0.0000645699 New energy: -10088.7417666744 LBFGS step = 0.000064570 Function value and RMS = -10088.7417666744 0.0000181280 after 19 LBFGS steps Proposed step size: 0.0001304285 New energy: -10088.7417666689 LBFGS step = 0.000130429 Function value and RMS = -10088.7417666689 0.0000766281 after 20 LBFGS steps Proposed step size: 0.0000382563 New energy: -10088.7417666409 LBFGS step = 0.000038256 Function value and RMS = -10088.7417666409 0.0000154071 after 21 LBFGS steps Proposed step size: 0.0000094591 New energy: -10088.7417667229 LBFGS step = 0.000009459 Function value and RMS = -10088.7417667229 0.0000116517 after 22 LBFGS steps Proposed step size: 0.0000118992 New energy: -10088.7417667396 LBFGS step = 0.000011899 Function value and RMS = -10088.7417667396 0.0000148951 after 23 LBFGS steps Proposed step size: 0.0000478722 New energy: -10088.7417667890 LBFGS step = 0.000047872 Function value and RMS = -10088.7417667890 0.0000176888 after 24 LBFGS steps Proposed step size: 0.0001474228 New energy: -10088.7417666921 LBFGS step = 0.000147423 Function value and RMS = -10088.7417666921 0.0000731669 after 25 LBFGS steps Proposed step size: 0.0000163845 New energy: -10088.7417667042 LBFGS step = 0.000016384 Function value and RMS = -10088.7417667042 0.0000142442 after 26 LBFGS steps Proposed step size: 0.0000131855 New energy: -10088.7417667117 LBFGS step = 0.000013186 Function value and RMS = -10088.7417667117 0.0000112224 after 27 LBFGS steps Proposed step size: 0.0000512828 New energy: -10088.7417667629 LBFGS step = 0.000051283 Function value and RMS = -10088.7417667629 0.0000152549 after 28 LBFGS steps Proposed step size: 0.0000536698 New energy: -10088.7417667387 LBFGS step = 0.000053670 Function value and RMS = -10088.7417667387 0.0000220947 after 29 LBFGS steps Proposed step size: 0.0000902777 New energy: -10088.7417667089 LBFGS step = 0.000090278 Function value and RMS = -10088.7417667089 0.0000224303 after 30 LBFGS steps Proposed step size: 0.0000115168 New energy: -10088.7417667210 LBFGS step = 0.000011517 Function value and RMS = -10088.7417667210 0.0000138883 after 31 LBFGS steps Proposed step size: 0.0000082267 New energy: -10088.7417666679 LBFGS step = 0.000008227 Function value and RMS = -10088.7417666679 0.0000164141 after 32 LBFGS steps Proposed step size: 0.0000283843 New energy: -10088.7417666791 LBFGS step = 0.000028384 Function value and RMS = -10088.7417666791 0.0000196886 after 33 LBFGS steps Proposed step size: 0.0000717488 New energy: -10088.7417666344 LBFGS step = 0.000071749 Function value and RMS = -10088.7417666344 0.0000174614 after 34 LBFGS steps Proposed step size: 0.0000648651 New energy: -10088.7417666884 LBFGS step = 0.000064865 Function value and RMS = -10088.7417666884 0.0000214621 after 35 LBFGS steps Proposed step size: 0.0000453136 New energy: -10088.7417667555 LBFGS step = 0.000045314 Function value and RMS = -10088.7417667555 0.0000154518 after 36 LBFGS steps Proposed step size: 0.0000300955 New energy: -10088.7417666903 LBFGS step = 0.000030096 Function value and RMS = -10088.7417666903 0.0000152968 after 37 LBFGS steps Proposed step size: 0.0000393513 New energy: -10088.7417666586 LBFGS step = 0.000039351 Function value and RMS = -10088.7417666586 0.0000266018 after 38 LBFGS steps Proposed step size: 0.0000189736 New energy: -10088.7417666810 LBFGS step = 0.000018974 Function value and RMS = -10088.7417666810 0.0000147513 after 39 LBFGS steps Proposed step size: 0.0000119651 New energy: -10088.7417667434 LBFGS step = 0.000011965 Function value and RMS = -10088.7417667434 0.0000141634 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008446786 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000142 Beginning of optimization cycle 176. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71042 -7.79816 -7.62268 -10088.741770583205 -10088.741770613939 -10088.741766743362 Predicted gradient component = 0.0000153668 Function value and RMS = -7.7981633302 0.0001458961 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0094551453 ,factor on device: 0.0094551453 ,G norm: 0.0094551453 Proposed step size: 0.0009455145 D,D2,D3,E+,E-,E = -7.68341 -7.79816 -7.56866 -10088.741770575754 -10088.741770594381 -10088.741766743362 Predicted gradient component = 0.0000093132 New energy: -7.7981632485 LBFGS step = 0.000008940 Function value and RMS = -7.7981632485 0.0004783904 after 1 LBFGS steps Eigenvalue % change = 0.000001048 Proposed step size: 0.000006427 D,D2,D3,E+,E-,E = -7.67782 -7.79816 -7.55748 -10088.741770559922 -10088.741770604625 -10088.741766743362 Predicted gradient component = 0.0000223517 New energy: -7.7981633412 LBFGS step = 0.000006427 Function value and RMS = -7.7981633412 0.0000493744 after 2 LBFGS steps Eigenvalue % change = 0.000001188 Diagonal inverse Hessian elements = 0.0002076249 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798163 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798163 0.000000 0.500000 0.007058 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417667368 0.0000141634 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000306782 New energy: -10088.7417667480 LBFGS step = 0.000030678 Function value and RMS = -10088.7417667480 0.0000185077 after 1 LBFGS steps Proposed step size: 0.0000637493 New energy: -10088.7417667462 LBFGS step = 0.000063749 Function value and RMS = -10088.7417667462 0.0000271420 after 2 LBFGS steps Proposed step size: 0.0000298178 New energy: -10088.7417666633 LBFGS step = 0.000029818 Function value and RMS = -10088.7417666633 0.0000145905 after 3 LBFGS steps Proposed step size: 0.0000451246 New energy: -10088.7417667089 LBFGS step = 0.000045125 Function value and RMS = -10088.7417667089 0.0000149006 after 4 LBFGS steps Proposed step size: 0.0000363868 New energy: -10088.7417667052 LBFGS step = 0.000036387 Function value and RMS = -10088.7417667052 0.0000173404 after 5 LBFGS steps Proposed step size: 0.0000914980 New energy: -10088.7417667471 LBFGS step = 0.000091498 Function value and RMS = -10088.7417667471 0.0000441881 after 6 LBFGS steps Proposed step size: 0.0000041453 New energy: -10088.7417667285 LBFGS step = 0.000004145 Function value and RMS = -10088.7417667285 0.0000145199 after 7 LBFGS steps Proposed step size: 0.0000027505 New energy: -10088.7417667098 LBFGS step = 0.000002751 Function value and RMS = -10088.7417667098 0.0000124744 after 8 LBFGS steps Proposed step size: 0.0000170574 New energy: -10088.7417667164 LBFGS step = 0.000017057 Function value and RMS = -10088.7417667164 0.0000161602 after 9 LBFGS steps Proposed step size: 0.0000482112 New energy: -10088.7417667294 LBFGS step = 0.000048211 Function value and RMS = -10088.7417667294 0.0000207324 after 10 LBFGS steps Proposed step size: 0.0001135994 New energy: -10088.7417666689 LBFGS step = 0.000113599 Function value and RMS = -10088.7417666689 0.0000439936 after 11 LBFGS steps Proposed step size: 0.0000031247 New energy: -10088.7417667070 LBFGS step = 0.000003125 Function value and RMS = -10088.7417667070 0.0000130323 after 12 LBFGS steps Proposed step size: 0.0000089659 New energy: -10088.7417667015 LBFGS step = 0.000008966 Function value and RMS = -10088.7417667015 0.0000120668 after 13 LBFGS steps Proposed step size: 0.0000320339 New energy: -10088.7417667247 LBFGS step = 0.000032034 Function value and RMS = -10088.7417667247 0.0000158390 after 14 LBFGS steps Proposed step size: 0.0000558572 New energy: -10088.7417667219 LBFGS step = 0.000055857 Function value and RMS = -10088.7417667219 0.0000324347 after 15 LBFGS steps Proposed step size: 0.0000377362 New energy: -10088.7417667257 LBFGS step = 0.000037736 Function value and RMS = -10088.7417667257 0.0000156322 after 16 LBFGS steps Proposed step size: 0.0000215783 New energy: -10088.7417666567 LBFGS step = 0.000021578 Function value and RMS = -10088.7417666567 0.0000124074 after 17 LBFGS steps Proposed step size: 0.0000282341 New energy: -10088.7417667722 LBFGS step = 0.000028234 Function value and RMS = -10088.7417667722 0.0000158837 after 18 LBFGS steps Proposed step size: 0.0000454926 New energy: -10088.7417667322 LBFGS step = 0.000045493 Function value and RMS = -10088.7417667322 0.0000281401 after 19 LBFGS steps Proposed step size: 0.0000236917 New energy: -10088.7417667517 LBFGS step = 0.000023692 Function value and RMS = -10088.7417667517 0.0000157385 after 20 LBFGS steps Proposed step size: 0.0000258253 New energy: -10088.7417666949 LBFGS step = 0.000025825 Function value and RMS = -10088.7417666949 0.0000130037 after 21 LBFGS steps Proposed step size: 0.0000282989 New energy: -10088.7417667769 LBFGS step = 0.000028299 Function value and RMS = -10088.7417667769 0.0000163225 after 22 LBFGS steps Proposed step size: 0.0000554290 New energy: -10088.7417666959 LBFGS step = 0.000055429 Function value and RMS = -10088.7417666959 0.0000297828 after 23 LBFGS steps Proposed step size: 0.0000207030 New energy: -10088.7417667788 LBFGS step = 0.000020703 Function value and RMS = -10088.7417667788 0.0000149813 after 24 LBFGS steps Proposed step size: 0.0000167320 New energy: -10088.7417667648 LBFGS step = 0.000016732 Function value and RMS = -10088.7417667648 0.0000131165 after 25 LBFGS steps Proposed step size: 0.0000226842 New energy: -10088.7417667443 LBFGS step = 0.000022684 Function value and RMS = -10088.7417667443 0.0000151355 after 26 LBFGS steps Proposed step size: 0.0000501168 New energy: -10088.7417667387 LBFGS step = 0.000050117 Function value and RMS = -10088.7417667387 0.0000284642 after 27 LBFGS steps Proposed step size: 0.0000355819 New energy: -10088.7417667015 LBFGS step = 0.000035582 Function value and RMS = -10088.7417667015 0.0000151212 after 28 LBFGS steps Proposed step size: 0.0000209142 New energy: -10088.7417667238 LBFGS step = 0.000020914 Function value and RMS = -10088.7417667238 0.0000124685 after 29 LBFGS steps Proposed step size: 0.0000319505 New energy: -10088.7417667452 LBFGS step = 0.000031951 Function value and RMS = -10088.7417667452 0.0000168655 after 30 LBFGS steps Proposed step size: 0.0000442867 New energy: -10088.7417667368 LBFGS step = 0.000044287 Function value and RMS = -10088.7417667368 0.0000253413 after 31 LBFGS steps Proposed step size: 0.0000155899 New energy: -10088.7417667890 LBFGS step = 0.000015590 Function value and RMS = -10088.7417667890 0.0000152133 after 32 LBFGS steps Proposed step size: 0.0000297495 New energy: -10088.7417667313 LBFGS step = 0.000029749 Function value and RMS = -10088.7417667313 0.0000127483 after 33 LBFGS steps Proposed step size: 0.0000221175 New energy: -10088.7417667536 LBFGS step = 0.000022118 Function value and RMS = -10088.7417667536 0.0000151487 after 34 LBFGS steps Proposed step size: 0.0000618099 New energy: -10088.7417667173 LBFGS step = 0.000061810 Function value and RMS = -10088.7417667173 0.0000210736 after 35 LBFGS steps Proposed step size: 0.0000334241 New energy: -10088.7417667294 LBFGS step = 0.000033424 Function value and RMS = -10088.7417667294 0.0000168844 after 36 LBFGS steps Proposed step size: 0.0000221283 New energy: -10088.7417667247 LBFGS step = 0.000022128 Function value and RMS = -10088.7417667247 0.0000154978 after 37 LBFGS steps Proposed step size: 0.0000343084 New energy: -10088.7417667629 LBFGS step = 0.000034308 Function value and RMS = -10088.7417667629 0.0000184745 after 38 LBFGS steps Proposed step size: 0.0000493088 New energy: -10088.7417667834 LBFGS step = 0.000049309 Function value and RMS = -10088.7417667834 0.0000252270 after 39 LBFGS steps Proposed step size: 0.0000243472 New energy: -10088.7417667881 LBFGS step = 0.000024347 Function value and RMS = -10088.7417667881 0.0000158722 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005107760 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000159 Beginning of optimization cycle 177. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80448 -7.79819 -7.81077 -10088.741770697758 -10088.741770682856 -10088.741766788065 Predicted gradient component = -0.0000074506 Function value and RMS = -7.7981921630 0.0000530677 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0034391825 ,factor on device: 0.0034391825 ,G norm: 0.0034391825 Proposed step size: 0.0003439183 D,D2,D3,E+,E-,E = -7.78865 -7.79819 -7.77911 -10088.741770678200 -10088.741770686582 -10088.741766788065 Predicted gradient component = 0.0000041910 New energy: -7.7981921651 LBFGS step = 0.000001183 Function value and RMS = -7.7981921651 0.0000473672 after 1 LBFGS steps Eigenvalue % change = 0.000000027 Diagonal inverse Hessian elements = 0.0002391226 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798192 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798192 0.000000 0.500000 0.000763 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417668095 0.0000158722 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000411398 New energy: -10088.7417667899 LBFGS step = 0.000041140 Function value and RMS = -10088.7417667899 0.0000143951 after 1 LBFGS steps Proposed step size: 0.0000319110 New energy: -10088.7417667983 LBFGS step = 0.000031911 Function value and RMS = -10088.7417667983 0.0000167634 after 2 LBFGS steps Proposed step size: 0.0000806517 New energy: -10088.7417667266 LBFGS step = 0.000080652 Function value and RMS = -10088.7417667266 0.0000213428 after 3 LBFGS steps Proposed step size: 0.0000358807 New energy: -10088.7417668076 LBFGS step = 0.000035881 Function value and RMS = -10088.7417668076 0.0000211034 after 4 LBFGS steps Proposed step size: 0.0000039561 New energy: -10088.7417666912 LBFGS step = 0.000003956 Function value and RMS = -10088.7417666912 0.0000152343 after 5 LBFGS steps Proposed step size: 0.0000193052 New energy: -10088.7417667368 LBFGS step = 0.000019305 Function value and RMS = -10088.7417667368 0.0000151786 after 6 LBFGS steps Proposed step size: 0.0000424194 New energy: -10088.7417667899 LBFGS step = 0.000042419 Function value and RMS = -10088.7417667899 0.0000214166 after 7 LBFGS steps Proposed step size: 0.0000590331 New energy: -10088.7417667871 LBFGS step = 0.000059033 Function value and RMS = -10088.7417667871 0.0000166183 after 8 LBFGS steps Proposed step size: 0.0000647820 New energy: -10088.7417667229 LBFGS step = 0.000064782 Function value and RMS = -10088.7417667229 0.0000183310 after 9 LBFGS steps Proposed step size: 0.0000427253 New energy: -10088.7417667182 LBFGS step = 0.000042725 Function value and RMS = -10088.7417667182 0.0000159370 after 10 LBFGS steps Proposed step size: 0.0000308002 New energy: -10088.7417667583 LBFGS step = 0.000030800 Function value and RMS = -10088.7417667583 0.0000168420 after 11 LBFGS steps Proposed step size: 0.0000444314 New energy: -10088.7417667825 LBFGS step = 0.000044431 Function value and RMS = -10088.7417667825 0.0000245400 after 12 LBFGS steps Proposed step size: 0.0000167956 New energy: -10088.7417667387 LBFGS step = 0.000016796 Function value and RMS = -10088.7417667387 0.0000143105 after 13 LBFGS steps Proposed step size: 0.0000247075 New energy: -10088.7417667285 LBFGS step = 0.000024707 Function value and RMS = -10088.7417667285 0.0000160300 after 14 LBFGS steps Proposed step size: 0.0000454166 New energy: -10088.7417668067 LBFGS step = 0.000045417 Function value and RMS = -10088.7417668067 0.0000192800 after 15 LBFGS steps Proposed step size: 0.0000977325 New energy: -10088.7417668011 LBFGS step = 0.000097733 Function value and RMS = -10088.7417668011 0.0000404865 after 16 LBFGS steps Proposed step size: 0.0000089314 New energy: -10088.7417667881 LBFGS step = 0.000008931 Function value and RMS = -10088.7417667881 0.0000147591 after 17 LBFGS steps Proposed step size: 0.0000131315 New energy: -10088.7417667536 LBFGS step = 0.000013132 Function value and RMS = -10088.7417667536 0.0000126146 after 18 LBFGS steps Proposed step size: 0.0000275735 New energy: -10088.7417667285 LBFGS step = 0.000027573 Function value and RMS = -10088.7417667285 0.0000160243 after 19 LBFGS steps Proposed step size: 0.0000443898 New energy: -10088.7417667042 LBFGS step = 0.000044390 Function value and RMS = -10088.7417667042 0.0000172746 after 20 LBFGS steps Proposed step size: 0.0001098757 New energy: -10088.7417667499 LBFGS step = 0.000109876 Function value and RMS = -10088.7417667499 0.0000618790 after 21 LBFGS steps Proposed step size: 0.0000264171 New energy: -10088.7417668048 LBFGS step = 0.000026417 Function value and RMS = -10088.7417668048 0.0000126657 after 22 LBFGS steps Proposed step size: 0.0000011781 New energy: -10088.7417667601 LBFGS step = 0.000001178 Function value and RMS = -10088.7417667601 0.0000105966 after 23 LBFGS steps Proposed step size: 0.0000290264 New energy: -10088.7417668095 LBFGS step = 0.000029026 Function value and RMS = -10088.7417668095 0.0000146409 after 24 LBFGS steps Proposed step size: 0.0000421626 New energy: -10088.7417668011 LBFGS step = 0.000042163 Function value and RMS = -10088.7417668011 0.0000257831 after 25 LBFGS steps Proposed step size: 0.0000497647 New energy: -10088.7417667657 LBFGS step = 0.000049765 Function value and RMS = -10088.7417667657 0.0000141273 after 26 LBFGS steps Proposed step size: 0.0000376060 New energy: -10088.7417667853 LBFGS step = 0.000037606 Function value and RMS = -10088.7417667853 0.0000114192 after 27 LBFGS steps Proposed step size: 0.0000426138 New energy: -10088.7417667434 LBFGS step = 0.000042614 Function value and RMS = -10088.7417667434 0.0000182432 after 28 LBFGS steps Proposed step size: 0.0000505690 New energy: -10088.7417667238 LBFGS step = 0.000050569 Function value and RMS = -10088.7417667238 0.0000215176 after 29 LBFGS steps Proposed step size: 0.0000193924 New energy: -10088.7417667825 LBFGS step = 0.000019392 Function value and RMS = -10088.7417667825 0.0000145821 after 30 LBFGS steps Proposed step size: 0.0000306614 New energy: -10088.7417668290 LBFGS step = 0.000030661 Function value and RMS = -10088.7417668290 0.0000156590 after 31 LBFGS steps Proposed step size: 0.0000315085 New energy: -10088.7417667815 LBFGS step = 0.000031508 Function value and RMS = -10088.7417667815 0.0000200114 after 32 LBFGS steps Proposed step size: 0.0000277291 New energy: -10088.7417667853 LBFGS step = 0.000027729 Function value and RMS = -10088.7417667853 0.0000166954 after 33 LBFGS steps Proposed step size: 0.0000930114 New energy: -10088.7417667340 LBFGS step = 0.000093011 Function value and RMS = -10088.7417667340 0.0000315536 after 34 LBFGS steps Proposed step size: 0.0000286466 New energy: -10088.7417667815 LBFGS step = 0.000028647 Function value and RMS = -10088.7417667815 0.0000178765 after 35 LBFGS steps Proposed step size: 0.0000062014 New energy: -10088.7417667424 LBFGS step = 0.000006201 Function value and RMS = -10088.7417667424 0.0000135518 after 36 LBFGS steps Proposed step size: 0.0000135411 New energy: -10088.7417667508 LBFGS step = 0.000013541 Function value and RMS = -10088.7417667508 0.0000134511 after 37 LBFGS steps Proposed step size: 0.0000527254 New energy: -10088.7417667927 LBFGS step = 0.000052725 Function value and RMS = -10088.7417667927 0.0000322304 after 38 LBFGS steps Proposed step size: 0.0000168963 New energy: -10088.7417667583 LBFGS step = 0.000016896 Function value and RMS = -10088.7417667583 0.0000163749 after 39 LBFGS steps Proposed step size: 0.0000392861 New energy: -10088.7417667648 LBFGS step = 0.000039286 Function value and RMS = -10088.7417667648 0.0000124852 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005536071 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000125 Beginning of optimization cycle 178. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81100 -7.79824 -7.82377 -10088.741770684719 -10088.741770655848 -10088.741766764782 Predicted gradient component = -0.0000144355 Function value and RMS = -7.7982394501 0.0000889110 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0057620892 ,factor on device: 0.0057620892 ,G norm: 0.0057620892 Proposed step size: 0.0005762089 D,D2,D3,E+,E-,E = -7.80541 -7.79824 -7.81259 -10088.741770674475 -10088.741770660505 -10088.741766764782 Predicted gradient component = -0.0000069849 New energy: -7.7982394528 LBFGS step = 0.000003320 Function value and RMS = -7.7982394528 0.0001342376 after 1 LBFGS steps Eigenvalue % change = 0.000000035 Diagonal inverse Hessian elements = 0.0002165894 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798239 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798239 0.000000 0.500000 0.003304 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417667629 0.0000124852 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000381271 New energy: -10088.7417667694 LBFGS step = 0.000038127 Function value and RMS = -10088.7417667694 0.0000148589 after 1 LBFGS steps Proposed step size: 0.0000558376 New energy: -10088.7417667350 LBFGS step = 0.000055838 Function value and RMS = -10088.7417667350 0.0000166245 after 2 LBFGS steps Proposed step size: 0.0000931585 New energy: -10088.7417668141 LBFGS step = 0.000093158 Function value and RMS = -10088.7417668141 0.0000812176 after 3 LBFGS steps Proposed step size: 0.0000331432 New energy: -10088.7417667508 LBFGS step = 0.000033143 Function value and RMS = -10088.7417667508 0.0000138567 after 4 LBFGS steps Proposed step size: 0.0000034741 New energy: -10088.7417667983 LBFGS step = 0.000003474 Function value and RMS = -10088.7417667983 0.0000103165 after 5 LBFGS steps Proposed step size: 0.0000141344 New energy: -10088.7417667797 LBFGS step = 0.000014134 Function value and RMS = -10088.7417667797 0.0000135786 after 6 LBFGS steps Proposed step size: 0.0000477089 New energy: -10088.7417667955 LBFGS step = 0.000047709 Function value and RMS = -10088.7417667955 0.0000210743 after 7 LBFGS steps Proposed step size: 0.0000610761 New energy: -10088.7417667191 LBFGS step = 0.000061076 Function value and RMS = -10088.7417667191 0.0000141901 after 8 LBFGS steps Proposed step size: 0.0000505795 New energy: -10088.7417667974 LBFGS step = 0.000050579 Function value and RMS = -10088.7417667974 0.0000149199 after 9 LBFGS steps Proposed step size: 0.0000803652 New energy: -10088.7417667694 LBFGS step = 0.000080365 Function value and RMS = -10088.7417667694 0.0000195163 after 10 LBFGS steps Proposed step size: 0.0000076030 New energy: -10088.7417667992 LBFGS step = 0.000007603 Function value and RMS = -10088.7417667992 0.0000149723 after 11 LBFGS steps Proposed step size: 0.0000077810 New energy: -10088.7417667881 LBFGS step = 0.000007781 Function value and RMS = -10088.7417667881 0.0000143850 after 12 LBFGS steps Proposed step size: 0.0000318298 New energy: -10088.7417668281 LBFGS step = 0.000031830 Function value and RMS = -10088.7417668281 0.0000233416 after 13 LBFGS steps Proposed step size: 0.0000334542 New energy: -10088.7417667462 LBFGS step = 0.000033454 Function value and RMS = -10088.7417667462 0.0000160387 after 14 LBFGS steps Proposed step size: 0.0000562733 New energy: -10088.7417668272 LBFGS step = 0.000056273 Function value and RMS = -10088.7417668272 0.0000145906 after 15 LBFGS steps Proposed step size: 0.0000675488 New energy: -10088.7417668225 LBFGS step = 0.000067549 Function value and RMS = -10088.7417668225 0.0000204591 after 16 LBFGS steps Proposed step size: 0.0000549072 New energy: -10088.7417668095 LBFGS step = 0.000054907 Function value and RMS = -10088.7417668095 0.0000171374 after 17 LBFGS steps Proposed step size: 0.0000123627 New energy: -10088.7417668113 LBFGS step = 0.000012363 Function value and RMS = -10088.7417668113 0.0000142879 after 18 LBFGS steps Proposed step size: 0.0000340917 New energy: -10088.7417667843 LBFGS step = 0.000034092 Function value and RMS = -10088.7417667843 0.0000185663 after 19 LBFGS steps Proposed step size: 0.0000284311 New energy: -10088.7417668290 LBFGS step = 0.000028431 Function value and RMS = -10088.7417668290 0.0000227379 after 20 LBFGS steps Proposed step size: 0.0000231761 New energy: -10088.7417668430 LBFGS step = 0.000023176 Function value and RMS = -10088.7417668430 0.0000158394 after 21 LBFGS steps Proposed step size: 0.0000730542 New energy: -10088.7417667769 LBFGS step = 0.000073054 Function value and RMS = -10088.7417667769 0.0000167508 after 22 LBFGS steps Proposed step size: 0.0000413352 New energy: -10088.7417668235 LBFGS step = 0.000041335 Function value and RMS = -10088.7417668235 0.0000198513 after 23 LBFGS steps Proposed step size: 0.0000618223 New energy: -10088.7417667983 LBFGS step = 0.000061822 Function value and RMS = -10088.7417667983 0.0000172851 after 24 LBFGS steps Proposed step size: 0.0000914406 New energy: -10088.7417668393 LBFGS step = 0.000091441 Function value and RMS = -10088.7417668393 0.0000356030 after 25 LBFGS steps Proposed step size: 0.0000193917 New energy: -10088.7417667340 LBFGS step = 0.000019392 Function value and RMS = -10088.7417667340 0.0000152489 after 26 LBFGS steps Proposed step size: 0.0000073739 New energy: -10088.7417668160 LBFGS step = 0.000007374 Function value and RMS = -10088.7417668160 0.0000139213 after 27 LBFGS steps Proposed step size: 0.0000307640 New energy: -10088.7417668188 LBFGS step = 0.000030764 Function value and RMS = -10088.7417668188 0.0000169141 after 28 LBFGS steps Proposed step size: 0.0000818061 New energy: -10088.7417668765 LBFGS step = 0.000081806 Function value and RMS = -10088.7417668765 0.0000441557 after 29 LBFGS steps Proposed step size: 0.0000123391 New energy: -10088.7417668048 LBFGS step = 0.000012339 Function value and RMS = -10088.7417668048 0.0000170085 after 30 LBFGS steps Proposed step size: 0.0000243408 New energy: -10088.7417668281 LBFGS step = 0.000024341 Function value and RMS = -10088.7417668281 0.0000117746 after 31 LBFGS steps Proposed step size: 0.0000404878 New energy: -10088.7417668486 LBFGS step = 0.000040488 Function value and RMS = -10088.7417668486 0.0000152694 after 32 LBFGS steps Proposed step size: 0.0000459477 New energy: -10088.7417667732 LBFGS step = 0.000045948 Function value and RMS = -10088.7417667732 0.0000166120 after 33 LBFGS steps Proposed step size: 0.0001194293 New energy: -10088.7417668719 LBFGS step = 0.000119429 Function value and RMS = -10088.7417668719 0.0000769419 after 34 LBFGS steps Proposed step size: 0.0000229016 New energy: -10088.7417668067 LBFGS step = 0.000022902 Function value and RMS = -10088.7417668067 0.0000149542 after 35 LBFGS steps Proposed step size: 0.0000038388 New energy: -10088.7417667722 LBFGS step = 0.000003839 Function value and RMS = -10088.7417667722 0.0000107628 after 36 LBFGS steps Proposed step size: 0.0000205517 New energy: -10088.7417668058 LBFGS step = 0.000020552 Function value and RMS = -10088.7417668058 0.0000132485 after 37 LBFGS steps Proposed step size: 0.0000416490 New energy: -10088.7417667462 LBFGS step = 0.000041649 Function value and RMS = -10088.7417667462 0.0000157853 after 38 LBFGS steps Proposed step size: 0.0001011819 New energy: -10088.7417667732 LBFGS step = 0.000101182 Function value and RMS = -10088.7417667732 0.0000549904 after 39 LBFGS steps Proposed step size: 0.0000096639 New energy: -10088.7417668048 LBFGS step = 0.000009664 Function value and RMS = -10088.7417668048 0.0000116893 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003321950 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000117 Beginning of optimization cycle 179. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78306 -7.79827 -7.76785 -10088.741770683788 -10088.741770708933 -10088.741766804829 Predicted gradient component = 0.0000125729 Function value and RMS = -7.7982717081 0.0001910194 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0123794743 ,factor on device: 0.0123794743 ,G norm: 0.0123794743 Proposed step size: 0.0012379474 D,D2,D3,E+,E-,E = -7.78213 -7.79827 -7.76599 -10088.741770691238 -10088.741770700552 -10088.741766804829 Predicted gradient component = 0.0000046566 New energy: -7.7982713856 LBFGS step = 0.000015325 Function value and RMS = -7.7982713856 0.0008938404 after 1 LBFGS steps Eigenvalue % change = 0.000004135 Proposed step size: 0.000012318 D,D2,D3,E+,E-,E = -7.75699 -7.79827 -7.71570 -10088.741770672612 -10088.741770694032 -10088.741766804829 Predicted gradient component = 0.0000107102 New energy: -7.7982717114 LBFGS step = 0.000012318 Function value and RMS = -7.7982717114 0.0000492354 after 2 LBFGS steps Eigenvalue % change = 0.000004177 Diagonal inverse Hessian elements = 0.0002106441 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798272 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798272 0.000000 0.500000 0.004563 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417668160 0.0000116893 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000050234 New energy: -10088.7417667955 LBFGS step = 0.000005023 Function value and RMS = -10088.7417667955 0.0000101696 after 1 LBFGS steps Proposed step size: 0.0000316595 New energy: -10088.7417667825 LBFGS step = 0.000031659 Function value and RMS = -10088.7417667825 0.0000149860 after 2 LBFGS steps Proposed step size: 0.0000505243 New energy: -10088.7417668644 LBFGS step = 0.000050524 Function value and RMS = -10088.7417668644 0.0000340198 after 3 LBFGS steps Proposed step size: 0.0000205828 New energy: -10088.7417668495 LBFGS step = 0.000020583 Function value and RMS = -10088.7417668495 0.0000159373 after 4 LBFGS steps Proposed step size: 0.0000257199 New energy: -10088.7417668365 LBFGS step = 0.000025720 Function value and RMS = -10088.7417668365 0.0000127478 after 5 LBFGS steps Proposed step size: 0.0000317267 New energy: -10088.7417667732 LBFGS step = 0.000031727 Function value and RMS = -10088.7417667732 0.0000153797 after 6 LBFGS steps Proposed step size: 0.0000637714 New energy: -10088.7417668067 LBFGS step = 0.000063771 Function value and RMS = -10088.7417668067 0.0000214581 after 7 LBFGS steps Proposed step size: 0.0001054538 New energy: -10088.7417667843 LBFGS step = 0.000105454 Function value and RMS = -10088.7417667843 0.0000363478 after 8 LBFGS steps Proposed step size: 0.0000141643 New energy: -10088.7417668207 LBFGS step = 0.000014164 Function value and RMS = -10088.7417668207 0.0000128832 after 9 LBFGS steps Proposed step size: 0.0000016328 New energy: -10088.7417668402 LBFGS step = 0.000001633 Function value and RMS = -10088.7417668402 0.0000126146 after 10 LBFGS steps Proposed step size: 0.0000202512 New energy: -10088.7417668207 LBFGS step = 0.000020251 Function value and RMS = -10088.7417668207 0.0000163038 after 11 LBFGS steps Proposed step size: 0.0000605869 New energy: -10088.7417668747 LBFGS step = 0.000060587 Function value and RMS = -10088.7417668747 0.0000267998 after 12 LBFGS steps Proposed step size: 0.0000831386 New energy: -10088.7417668393 LBFGS step = 0.000083139 Function value and RMS = -10088.7417668393 0.0000188367 after 13 LBFGS steps Proposed step size: 0.0000238176 New energy: -10088.7417668598 LBFGS step = 0.000023818 Function value and RMS = -10088.7417668598 0.0000122986 after 14 LBFGS steps Proposed step size: 0.0000490209 New energy: -10088.7417667974 LBFGS step = 0.000049021 Function value and RMS = -10088.7417667974 0.0000172762 after 15 LBFGS steps Proposed step size: 0.0000400420 New energy: -10088.7417668439 LBFGS step = 0.000040042 Function value and RMS = -10088.7417668439 0.0000242945 after 16 LBFGS steps Proposed step size: 0.0000346560 New energy: -10088.7417667843 LBFGS step = 0.000034656 Function value and RMS = -10088.7417667843 0.0000181774 after 17 LBFGS steps Proposed step size: 0.0000712423 New energy: -10088.7417668290 LBFGS step = 0.000071242 Function value and RMS = -10088.7417668290 0.0000189688 after 18 LBFGS steps Proposed step size: 0.0000485816 New energy: -10088.7417668160 LBFGS step = 0.000048582 Function value and RMS = -10088.7417668160 0.0000288266 after 19 LBFGS steps Proposed step size: 0.0000017193 New energy: -10088.7417668588 LBFGS step = 0.000001719 Function value and RMS = -10088.7417668588 0.0000169190 after 20 LBFGS steps Proposed step size: 0.0000217503 New energy: -10088.7417668123 LBFGS step = 0.000021750 Function value and RMS = -10088.7417668123 0.0000135544 after 21 LBFGS steps Proposed step size: 0.0000409531 New energy: -10088.7417668207 LBFGS step = 0.000040953 Function value and RMS = -10088.7417668207 0.0000163433 after 22 LBFGS steps Proposed step size: 0.0000739142 New energy: -10088.7417668616 LBFGS step = 0.000073914 Function value and RMS = -10088.7417668616 0.0000203177 after 23 LBFGS steps Proposed step size: 0.0001483557 New energy: -10088.7417668207 LBFGS step = 0.000148356 Function value and RMS = -10088.7417668207 0.0000494948 after 24 LBFGS steps Proposed step size: 0.0000403271 New energy: -10088.7417668318 LBFGS step = 0.000040327 Function value and RMS = -10088.7417668318 0.0000122467 after 25 LBFGS steps Proposed step size: 0.0000055987 New energy: -10088.7417668309 LBFGS step = 0.000005599 Function value and RMS = -10088.7417668309 0.0000107155 after 26 LBFGS steps Proposed step size: 0.0000139555 New energy: -10088.7417668086 LBFGS step = 0.000013955 Function value and RMS = -10088.7417668086 0.0000140461 after 27 LBFGS steps Proposed step size: 0.0000465489 New energy: -10088.7417667834 LBFGS step = 0.000046549 Function value and RMS = -10088.7417667834 0.0000248376 after 28 LBFGS steps Proposed step size: 0.0000670218 New energy: -10088.7417668076 LBFGS step = 0.000067022 Function value and RMS = -10088.7417668076 0.0000162400 after 29 LBFGS steps Proposed step size: 0.0000362289 New energy: -10088.7417668654 LBFGS step = 0.000036229 Function value and RMS = -10088.7417668654 0.0000117948 after 30 LBFGS steps Proposed step size: 0.0000629251 New energy: -10088.7417667788 LBFGS step = 0.000062925 Function value and RMS = -10088.7417667788 0.0000190322 after 31 LBFGS steps Proposed step size: 0.0000334867 New energy: -10088.7417668654 LBFGS step = 0.000033487 Function value and RMS = -10088.7417668654 0.0000208644 after 32 LBFGS steps Proposed step size: 0.0000143982 New energy: -10088.7417668626 LBFGS step = 0.000014398 Function value and RMS = -10088.7417668626 0.0000162789 after 33 LBFGS steps Proposed step size: 0.0000479953 New energy: -10088.7417668458 LBFGS step = 0.000047995 Function value and RMS = -10088.7417668458 0.0000194214 after 34 LBFGS steps Proposed step size: 0.0000249359 New energy: -10088.7417669185 LBFGS step = 0.000024936 Function value and RMS = -10088.7417669185 0.0000206863 after 35 LBFGS steps Proposed step size: 0.0000145347 New energy: -10088.7417668262 LBFGS step = 0.000014535 Function value and RMS = -10088.7417668262 0.0000166891 after 36 LBFGS steps Proposed step size: 0.0000944207 New energy: -10088.7417668588 LBFGS step = 0.000094421 Function value and RMS = -10088.7417668588 0.0000184796 after 37 LBFGS steps Proposed step size: 0.0000404349 New energy: -10088.7417668449 LBFGS step = 0.000040435 Function value and RMS = -10088.7417668449 0.0000243622 after 38 LBFGS steps Proposed step size: 0.0000180094 New energy: -10088.7417668048 LBFGS step = 0.000018009 Function value and RMS = -10088.7417668048 0.0000180745 after 39 LBFGS steps Proposed step size: 0.0000784525 New energy: -10088.7417668151 LBFGS step = 0.000078452 Function value and RMS = -10088.7417668151 0.0000143621 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009730908 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000144 Beginning of optimization cycle 180. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84080 -7.79825 -7.88336 -10088.741770739667 -10088.741770731285 -10088.741766815074 Predicted gradient component = -0.0000041910 Function value and RMS = -7.7982534060 0.0000513691 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0033291013 ,factor on device: 0.0033291013 ,G norm: 0.0033291013 Proposed step size: 0.0003329101 D,D2,D3,E+,E-,E = -7.79424 -7.79825 -7.79022 -10088.741770710796 -10088.741770713590 -10088.741766815074 Predicted gradient component = 0.0000013970 New energy: -7.7982534168 LBFGS step = 0.000001108 Function value and RMS = -7.7982534168 0.0000477735 after 1 LBFGS steps Eigenvalue % change = 0.000000138 Diagonal inverse Hessian elements = 0.0002704129 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798253 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798253 -0.000000 0.500000 0.002676 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417668244 0.0000143621 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000329600 New energy: -10088.7417668356 LBFGS step = 0.000032960 Function value and RMS = -10088.7417668356 0.0000199868 after 1 LBFGS steps Proposed step size: 0.0000386443 New energy: -10088.7417668514 LBFGS step = 0.000038644 Function value and RMS = -10088.7417668514 0.0000172642 after 2 LBFGS steps Proposed step size: 0.0001097009 New energy: -10088.7417668346 LBFGS step = 0.000109701 Function value and RMS = -10088.7417668346 0.0000366581 after 3 LBFGS steps Proposed step size: 0.0000272751 New energy: -10088.7417667303 LBFGS step = 0.000027275 Function value and RMS = -10088.7417667303 0.0000154230 after 4 LBFGS steps Proposed step size: 0.0000088733 New energy: -10088.7417668542 LBFGS step = 0.000008873 Function value and RMS = -10088.7417668542 0.0000121972 after 5 LBFGS steps Proposed step size: 0.0000179465 New energy: -10088.7417668309 LBFGS step = 0.000017946 Function value and RMS = -10088.7417668309 0.0000132851 after 6 LBFGS steps Proposed step size: 0.0000780530 New energy: -10088.7417668430 LBFGS step = 0.000078053 Function value and RMS = -10088.7417668430 0.0000505514 after 7 LBFGS steps Proposed step size: 0.0000080555 New energy: -10088.7417668318 LBFGS step = 0.000008055 Function value and RMS = -10088.7417668318 0.0000170779 after 8 LBFGS steps Proposed step size: 0.0000280682 New energy: -10088.7417668607 LBFGS step = 0.000028068 Function value and RMS = -10088.7417668607 0.0000108353 after 9 LBFGS steps Proposed step size: 0.0000660993 New energy: -10088.7417668030 LBFGS step = 0.000066099 Function value and RMS = -10088.7417668030 0.0000154357 after 10 LBFGS steps Proposed step size: 0.0000665528 New energy: -10088.7417668169 LBFGS step = 0.000066553 Function value and RMS = -10088.7417668169 0.0000170387 after 11 LBFGS steps Proposed step size: 0.0000837181 New energy: -10088.7417668346 LBFGS step = 0.000083718 Function value and RMS = -10088.7417668346 0.0000565850 after 12 LBFGS steps Proposed step size: 0.0000133551 New energy: -10088.7417668896 LBFGS step = 0.000013355 Function value and RMS = -10088.7417668896 0.0000150876 after 13 LBFGS steps Proposed step size: 0.0000036947 New energy: -10088.7417668523 LBFGS step = 0.000003695 Function value and RMS = -10088.7417668523 0.0000110025 after 14 LBFGS steps Proposed step size: 0.0000104097 New energy: -10088.7417668402 LBFGS step = 0.000010410 Function value and RMS = -10088.7417668402 0.0000161857 after 15 LBFGS steps Proposed step size: 0.0000504964 New energy: -10088.7417668644 LBFGS step = 0.000050496 Function value and RMS = -10088.7417668644 0.0000234970 after 16 LBFGS steps Proposed step size: 0.0000833215 New energy: -10088.7417667843 LBFGS step = 0.000083322 Function value and RMS = -10088.7417667843 0.0000175850 after 17 LBFGS steps Proposed step size: 0.0000572635 New energy: -10088.7417668737 LBFGS step = 0.000057263 Function value and RMS = -10088.7417668737 0.0000168816 after 18 LBFGS steps Proposed step size: 0.0000532184 New energy: -10088.7417668244 LBFGS step = 0.000053218 Function value and RMS = -10088.7417668244 0.0000163755 after 19 LBFGS steps Proposed step size: 0.0000201874 New energy: -10088.7417668998 LBFGS step = 0.000020187 Function value and RMS = -10088.7417668998 0.0000178382 after 20 LBFGS steps Proposed step size: 0.0000268915 New energy: -10088.7417668821 LBFGS step = 0.000026892 Function value and RMS = -10088.7417668821 0.0000254708 after 21 LBFGS steps Proposed step size: 0.0000264619 New energy: -10088.7417668859 LBFGS step = 0.000026462 Function value and RMS = -10088.7417668859 0.0000150944 after 22 LBFGS steps Proposed step size: 0.0000212600 New energy: -10088.7417668654 LBFGS step = 0.000021260 Function value and RMS = -10088.7417668654 0.0000151883 after 23 LBFGS steps Proposed step size: 0.0000491712 New energy: -10088.7417668980 LBFGS step = 0.000049171 Function value and RMS = -10088.7417668980 0.0000190004 after 24 LBFGS steps Proposed step size: 0.0001245967 New energy: -10088.7417668579 LBFGS step = 0.000124597 Function value and RMS = -10088.7417668579 0.0000399948 after 25 LBFGS steps Proposed step size: 0.0000011439 New energy: -10088.7417668626 LBFGS step = 0.000001144 Function value and RMS = -10088.7417668626 0.0000156655 after 26 LBFGS steps Proposed step size: 0.0000165924 New energy: -10088.7417668607 LBFGS step = 0.000016592 Function value and RMS = -10088.7417668607 0.0000131705 after 27 LBFGS steps Proposed step size: 0.0000353114 New energy: -10088.7417668970 LBFGS step = 0.000035311 Function value and RMS = -10088.7417668970 0.0000160518 after 28 LBFGS steps Proposed step size: 0.0000754441 New energy: -10088.7417669296 LBFGS step = 0.000075444 Function value and RMS = -10088.7417669296 0.0000272441 after 29 LBFGS steps Proposed step size: 0.0001228427 New energy: -10088.7417668113 LBFGS step = 0.000122843 Function value and RMS = -10088.7417668113 0.0000228601 after 30 LBFGS steps Proposed step size: 0.0000128808 New energy: -10088.7417668756 LBFGS step = 0.000012881 Function value and RMS = -10088.7417668756 0.0000135127 after 31 LBFGS steps Proposed step size: 0.0000136351 New energy: -10088.7417668821 LBFGS step = 0.000013635 Function value and RMS = -10088.7417668821 0.0000156786 after 32 LBFGS steps Proposed step size: 0.0000347500 New energy: -10088.7417668821 LBFGS step = 0.000034750 Function value and RMS = -10088.7417668821 0.0000213956 after 33 LBFGS steps Proposed step size: 0.0000578953 New energy: -10088.7417668579 LBFGS step = 0.000057895 Function value and RMS = -10088.7417668579 0.0000163084 after 34 LBFGS steps Proposed step size: 0.0000573187 New energy: -10088.7417668756 LBFGS step = 0.000057319 Function value and RMS = -10088.7417668756 0.0000251521 after 35 LBFGS steps Proposed step size: 0.0000553949 New energy: -10088.7417669483 LBFGS step = 0.000055395 Function value and RMS = -10088.7417669483 0.0000160615 after 36 LBFGS steps Proposed step size: 0.0000273947 New energy: -10088.7417669110 LBFGS step = 0.000027395 Function value and RMS = -10088.7417669110 0.0000151116 after 37 LBFGS steps Proposed step size: 0.0000486703 New energy: -10088.7417668719 LBFGS step = 0.000048670 Function value and RMS = -10088.7417668719 0.0000238748 after 38 LBFGS steps Proposed step size: 0.0000495186 New energy: -10088.7417668747 LBFGS step = 0.000049519 Function value and RMS = -10088.7417668747 0.0000189648 after 39 LBFGS steps Proposed step size: 0.0000253755 New energy: -10088.7417668728 LBFGS step = 0.000025375 Function value and RMS = -10088.7417668728 0.0000159555 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008131700 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000160 Beginning of optimization cycle 181. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.93207 -7.79828 -8.06587 -10088.741770866327 -10088.741770811379 -10088.741766872816 Predicted gradient component = -0.0000274740 Function value and RMS = -7.7982776883 0.0003263288 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0211485212 ,factor on device: 0.0211485212 ,G norm: 0.0211485212 Proposed step size: 0.0021148521 D,D2,D3,E+,E-,E = -7.90600 -7.79827 -8.01372 -10088.741770856082 -10088.741770795546 -10088.741766872816 Predicted gradient component = -0.0000302680 New energy: -7.7982741318 LBFGS step = 0.000044726 Function value and RMS = -7.7982741318 0.0028225910 after 1 LBFGS steps Eigenvalue % change = 0.000045606 Proposed step size: 0.000039852 D,D2,D3,E+,E-,E = -7.89296 -7.79828 -7.98764 -10088.741770834662 -10088.741770803928 -10088.741766872816 Predicted gradient component = -0.0000153668 New energy: -7.7982777489 LBFGS step = 0.000039852 Function value and RMS = -7.7982777489 0.0000515752 after 2 LBFGS steps Eigenvalue % change = 0.000046383 Diagonal inverse Hessian elements = 0.0002154959 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798278 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798278 0.000000 0.500000 0.000508 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417668588 0.0000159555 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000646072 New energy: -10088.7417668588 LBFGS step = 0.000064607 Function value and RMS = -10088.7417668588 0.0000189300 after 1 LBFGS steps Proposed step size: 0.0000697971 New energy: -10088.7417669185 LBFGS step = 0.000069797 Function value and RMS = -10088.7417669185 0.0000329522 after 2 LBFGS steps Proposed step size: 0.0000149531 New energy: -10088.7417668924 LBFGS step = 0.000014953 Function value and RMS = -10088.7417668924 0.0000175097 after 3 LBFGS steps Proposed step size: 0.0000410802 New energy: -10088.7417668542 LBFGS step = 0.000041080 Function value and RMS = -10088.7417668542 0.0000137552 after 4 LBFGS steps Proposed step size: 0.0000356038 New energy: -10088.7417669194 LBFGS step = 0.000035604 Function value and RMS = -10088.7417669194 0.0000158002 after 5 LBFGS steps Proposed step size: 0.0000887209 New energy: -10088.7417668886 LBFGS step = 0.000088721 Function value and RMS = -10088.7417668886 0.0000249826 after 6 LBFGS steps Proposed step size: 0.0001223528 New energy: -10088.7417668570 LBFGS step = 0.000122353 Function value and RMS = -10088.7417668570 0.0000401697 after 7 LBFGS steps Proposed step size: 0.0000338248 New energy: -10088.7417669101 LBFGS step = 0.000033825 Function value and RMS = -10088.7417669101 0.0000122838 after 8 LBFGS steps Proposed step size: 0.0000039023 New energy: -10088.7417669222 LBFGS step = 0.000003902 Function value and RMS = -10088.7417669222 0.0000115036 after 9 LBFGS steps Proposed step size: 0.0000193193 New energy: -10088.7417668737 LBFGS step = 0.000019319 Function value and RMS = -10088.7417668737 0.0000154227 after 10 LBFGS steps Proposed step size: 0.0000587095 New energy: -10088.7417669408 LBFGS step = 0.000058709 Function value and RMS = -10088.7417669408 0.0000322809 after 11 LBFGS steps Proposed step size: 0.0000604663 New energy: -10088.7417668607 LBFGS step = 0.000060466 Function value and RMS = -10088.7417668607 0.0000163404 after 12 LBFGS steps Proposed step size: 0.0000498086 New energy: -10088.7417668607 LBFGS step = 0.000049809 Function value and RMS = -10088.7417668607 0.0000126801 after 13 LBFGS steps Proposed step size: 0.0000615751 New energy: -10088.7417669529 LBFGS step = 0.000061575 Function value and RMS = -10088.7417669529 0.0000166771 after 14 LBFGS steps Proposed step size: 0.0000783341 New energy: -10088.7417669138 LBFGS step = 0.000078334 Function value and RMS = -10088.7417669138 0.0000314423 after 15 LBFGS steps Proposed step size: 0.0000175393 New energy: -10088.7417668467 LBFGS step = 0.000017539 Function value and RMS = -10088.7417668467 0.0000166499 after 16 LBFGS steps Proposed step size: 0.0000156802 New energy: -10088.7417667955 LBFGS step = 0.000015680 Function value and RMS = -10088.7417667955 0.0000131802 after 17 LBFGS steps Proposed step size: 0.0000229251 New energy: -10088.7417668812 LBFGS step = 0.000022925 Function value and RMS = -10088.7417668812 0.0000152669 after 18 LBFGS steps Proposed step size: 0.0000723456 New energy: -10088.7417668998 LBFGS step = 0.000072346 Function value and RMS = -10088.7417668998 0.0000337041 after 19 LBFGS steps Proposed step size: 0.0000412288 New energy: -10088.7417669119 LBFGS step = 0.000041229 Function value and RMS = -10088.7417669119 0.0000159607 after 20 LBFGS steps Proposed step size: 0.0000391591 New energy: -10088.7417669501 LBFGS step = 0.000039159 Function value and RMS = -10088.7417669501 0.0000137566 after 21 LBFGS steps Proposed step size: 0.0000510448 New energy: -10088.7417669110 LBFGS step = 0.000051045 Function value and RMS = -10088.7417669110 0.0000161666 after 22 LBFGS steps Proposed step size: 0.0000792258 New energy: -10088.7417669380 LBFGS step = 0.000079226 Function value and RMS = -10088.7417669380 0.0000298527 after 23 LBFGS steps Proposed step size: 0.0000584078 New energy: -10088.7417669632 LBFGS step = 0.000058408 Function value and RMS = -10088.7417669632 0.0000164538 after 24 LBFGS steps Proposed step size: 0.0000276107 New energy: -10088.7417668831 LBFGS step = 0.000027611 Function value and RMS = -10088.7417668831 0.0000133155 after 25 LBFGS steps Proposed step size: 0.0000370557 New energy: -10088.7417669622 LBFGS step = 0.000037056 Function value and RMS = -10088.7417669622 0.0000209741 after 26 LBFGS steps Proposed step size: 0.0000535064 New energy: -10088.7417668980 LBFGS step = 0.000053506 Function value and RMS = -10088.7417668980 0.0000247529 after 27 LBFGS steps Proposed step size: 0.0000240220 New energy: -10088.7417668691 LBFGS step = 0.000024022 Function value and RMS = -10088.7417668691 0.0000160503 after 28 LBFGS steps Proposed step size: 0.0000724696 New energy: -10088.7417668831 LBFGS step = 0.000072470 Function value and RMS = -10088.7417668831 0.0000157360 after 29 LBFGS steps Proposed step size: 0.0000453433 New energy: -10088.7417668467 LBFGS step = 0.000045343 Function value and RMS = -10088.7417668467 0.0000199255 after 30 LBFGS steps Proposed step size: 0.0000735711 New energy: -10088.7417668533 LBFGS step = 0.000073571 Function value and RMS = -10088.7417668533 0.0000176544 after 31 LBFGS steps Proposed step size: 0.0001257465 New energy: -10088.7417669483 LBFGS step = 0.000125747 Function value and RMS = -10088.7417669483 0.0000546266 after 32 LBFGS steps Proposed step size: 0.0000128555 New energy: -10088.7417668654 LBFGS step = 0.000012856 Function value and RMS = -10088.7417668654 0.0000162452 after 33 LBFGS steps Proposed step size: 0.0000038076 New energy: -10088.7417669380 LBFGS step = 0.000003808 Function value and RMS = -10088.7417669380 0.0000121298 after 34 LBFGS steps Proposed step size: 0.0000332456 New energy: -10088.7417669250 LBFGS step = 0.000033246 Function value and RMS = -10088.7417669250 0.0000157639 after 35 LBFGS steps Proposed step size: 0.0000698997 New energy: -10088.7417669380 LBFGS step = 0.000069900 Function value and RMS = -10088.7417669380 0.0000182621 after 36 LBFGS steps Proposed step size: 0.0001590266 New energy: -10088.7417669557 LBFGS step = 0.000159027 Function value and RMS = -10088.7417669557 0.0000649323 after 37 LBFGS steps Proposed step size: 0.0000146579 New energy: -10088.7417669371 LBFGS step = 0.000014658 Function value and RMS = -10088.7417669371 0.0000137628 after 38 LBFGS steps Proposed step size: 0.0000063403 New energy: -10088.7417668663 LBFGS step = 0.000006340 Function value and RMS = -10088.7417668663 0.0000111340 after 39 LBFGS steps Proposed step size: 0.0000387751 New energy: -10088.7417668728 LBFGS step = 0.000038775 Function value and RMS = -10088.7417668728 0.0000157687 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014604049 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000158 Beginning of optimization cycle 182. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87899 -7.79826 -7.95972 -10088.741770796478 -10088.741770828143 -10088.741766872816 Predicted gradient component = 0.0000158325 Function value and RMS = -7.7982625400 0.0000979523 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0063480367 ,factor on device: 0.0063480367 ,G norm: 0.0063480367 Proposed step size: 0.0006348037 D,D2,D3,E+,E-,E = -7.86129 -7.79826 -7.92433 -10088.741770798340 -10088.741770808585 -10088.741766872816 Predicted gradient component = 0.0000051223 New energy: -7.7982625303 LBFGS step = 0.000004030 Function value and RMS = -7.7982625303 0.0001542786 after 1 LBFGS steps Eigenvalue % change = 0.000000125 Diagonal inverse Hessian elements = 0.0002281830 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798263 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798263 0.000000 0.500000 0.000652 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417668914 0.0000157687 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000472574 New energy: -10088.7417669101 LBFGS step = 0.000047257 Function value and RMS = -10088.7417669101 0.0000314579 after 1 LBFGS steps Proposed step size: 0.0000377014 New energy: -10088.7417669389 LBFGS step = 0.000037701 Function value and RMS = -10088.7417669389 0.0000168905 after 2 LBFGS steps Proposed step size: 0.0000405108 New energy: -10088.7417669278 LBFGS step = 0.000040511 Function value and RMS = -10088.7417669278 0.0000126823 after 3 LBFGS steps Proposed step size: 0.0000416996 New energy: -10088.7417669771 LBFGS step = 0.000041700 Function value and RMS = -10088.7417669771 0.0000169435 after 4 LBFGS steps Proposed step size: 0.0000865623 New energy: -10088.7417669389 LBFGS step = 0.000086562 Function value and RMS = -10088.7417669389 0.0000297287 after 5 LBFGS steps Proposed step size: 0.0000268090 New energy: -10088.7417669315 LBFGS step = 0.000026809 Function value and RMS = -10088.7417669315 0.0000152655 after 6 LBFGS steps Proposed step size: 0.0000317508 New energy: -10088.7417669352 LBFGS step = 0.000031751 Function value and RMS = -10088.7417669352 0.0000149008 after 7 LBFGS steps Proposed step size: 0.0000430070 New energy: -10088.7417669697 LBFGS step = 0.000043007 Function value and RMS = -10088.7417669697 0.0000173025 after 8 LBFGS steps Proposed step size: 0.0000894637 New energy: -10088.7417669073 LBFGS step = 0.000089464 Function value and RMS = -10088.7417669073 0.0000429847 after 9 LBFGS steps Proposed step size: 0.0000263660 New energy: -10088.7417670423 LBFGS step = 0.000026366 Function value and RMS = -10088.7417670423 0.0000152046 after 10 LBFGS steps Proposed step size: 0.0000159737 New energy: -10088.7417669119 LBFGS step = 0.000015974 Function value and RMS = -10088.7417669119 0.0000121561 after 11 LBFGS steps Proposed step size: 0.0000361015 New energy: -10088.7417669958 LBFGS step = 0.000036101 Function value and RMS = -10088.7417669958 0.0000155919 after 12 LBFGS steps Proposed step size: 0.0000590033 New energy: -10088.7417669687 LBFGS step = 0.000059003 Function value and RMS = -10088.7417669687 0.0000204811 after 13 LBFGS steps Proposed step size: 0.0001209928 New energy: -10088.7417669697 LBFGS step = 0.000120993 Function value and RMS = -10088.7417669697 0.0000333753 after 14 LBFGS steps Proposed step size: 0.0000025571 New energy: -10088.7417669110 LBFGS step = 0.000002557 Function value and RMS = -10088.7417669110 0.0000124932 after 15 LBFGS steps Proposed step size: 0.0000038208 New energy: -10088.7417669417 LBFGS step = 0.000003821 Function value and RMS = -10088.7417669417 0.0000130358 after 16 LBFGS steps Proposed step size: 0.0000285611 New energy: -10088.7417668942 LBFGS step = 0.000028561 Function value and RMS = -10088.7417668942 0.0000163184 after 17 LBFGS steps Proposed step size: 0.0000813332 New energy: -10088.7417669082 LBFGS step = 0.000081333 Function value and RMS = -10088.7417669082 0.0000381490 after 18 LBFGS steps Proposed step size: 0.0000468261 New energy: -10088.7417669501 LBFGS step = 0.000046826 Function value and RMS = -10088.7417669501 0.0000154922 after 19 LBFGS steps Proposed step size: 0.0000342844 New energy: -10088.7417668998 LBFGS step = 0.000034284 Function value and RMS = -10088.7417668998 0.0000118064 after 20 LBFGS steps Proposed step size: 0.0000473369 New energy: -10088.7417669687 LBFGS step = 0.000047337 Function value and RMS = -10088.7417669687 0.0000144936 after 21 LBFGS steps Proposed step size: 0.0000647483 New energy: -10088.7417669995 LBFGS step = 0.000064748 Function value and RMS = -10088.7417669995 0.0000235892 after 22 LBFGS steps Proposed step size: 0.0000715888 New energy: -10088.7417669287 LBFGS step = 0.000071589 Function value and RMS = -10088.7417669287 0.0000167836 after 23 LBFGS steps Proposed step size: 0.0000247116 New energy: -10088.7417669157 LBFGS step = 0.000024712 Function value and RMS = -10088.7417669157 0.0000126636 after 24 LBFGS steps Proposed step size: 0.0000399170 New energy: -10088.7417669632 LBFGS step = 0.000039917 Function value and RMS = -10088.7417669632 0.0000228564 after 25 LBFGS steps Proposed step size: 0.0000314798 New energy: -10088.7417670079 LBFGS step = 0.000031480 Function value and RMS = -10088.7417670079 0.0000198452 after 26 LBFGS steps Proposed step size: 0.0000295871 New energy: -10088.7417668803 LBFGS step = 0.000029587 Function value and RMS = -10088.7417668803 0.0000164478 after 27 LBFGS steps Proposed step size: 0.0001181450 New energy: -10088.7417669846 LBFGS step = 0.000118145 Function value and RMS = -10088.7417669846 0.0000263361 after 28 LBFGS steps Proposed step size: 0.0000567753 New energy: -10088.7417669911 LBFGS step = 0.000056775 Function value and RMS = -10088.7417669911 0.0000215673 after 29 LBFGS steps Proposed step size: 0.0000020677 New energy: -10088.7417669734 LBFGS step = 0.000002068 Function value and RMS = -10088.7417669734 0.0000157805 after 30 LBFGS steps Proposed step size: 0.0000575142 New energy: -10088.7417668644 LBFGS step = 0.000057514 Function value and RMS = -10088.7417668644 0.0000139361 after 31 LBFGS steps Proposed step size: 0.0000518465 New energy: -10088.7417670330 LBFGS step = 0.000051846 Function value and RMS = -10088.7417670330 0.0000216845 after 32 LBFGS steps Proposed step size: 0.0000652692 New energy: -10088.7417669483 LBFGS step = 0.000065269 Function value and RMS = -10088.7417669483 0.0000170142 after 33 LBFGS steps Proposed step size: 0.0001179048 New energy: -10088.7417669483 LBFGS step = 0.000117905 Function value and RMS = -10088.7417669483 0.0000272742 after 34 LBFGS steps Proposed step size: 0.0000806368 New energy: -10088.7417669483 LBFGS step = 0.000080637 Function value and RMS = -10088.7417669483 0.0000172198 after 35 LBFGS steps Proposed step size: 0.0000118620 New energy: -10088.7417669417 LBFGS step = 0.000011862 Function value and RMS = -10088.7417669417 0.0000132774 after 36 LBFGS steps Proposed step size: 0.0000048745 New energy: -10088.7417669473 LBFGS step = 0.000004875 Function value and RMS = -10088.7417669473 0.0000194562 after 37 LBFGS steps Proposed step size: 0.0000596334 New energy: -10088.7417669958 LBFGS step = 0.000059633 Function value and RMS = -10088.7417669958 0.0000225742 after 38 LBFGS steps Proposed step size: 0.0000299558 New energy: -10088.7417669091 LBFGS step = 0.000029956 Function value and RMS = -10088.7417669091 0.0000151474 after 39 LBFGS steps Proposed step size: 0.0000965708 New energy: -10088.7417669650 LBFGS step = 0.000096571 Function value and RMS = -10088.7417669650 0.0000125112 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009726077 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000125 Beginning of optimization cycle 183. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82870 -7.79825 -7.85914 -10088.741770884022 -10088.741770874709 -10088.741766965017 Predicted gradient component = -0.0000046566 Function value and RMS = -7.7982534975 0.0000805944 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0052231141 ,factor on device: 0.0052231141 ,G norm: 0.0052231141 Proposed step size: 0.0005223114 D,D2,D3,E+,E-,E = -7.82404 -7.79825 -7.84983 -10088.741770871915 -10088.741770882159 -10088.741766965017 Predicted gradient component = 0.0000051223 New energy: -7.7982534982 LBFGS step = 0.000002728 Function value and RMS = -7.7982534982 0.0001028969 after 1 LBFGS steps Eigenvalue % change = 0.000000008 Diagonal inverse Hessian elements = 0.0002156522 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798253 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798253 0.000000 0.500000 0.001625 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417669594 0.0000125112 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000497566 New energy: -10088.7417669585 LBFGS step = 0.000049757 Function value and RMS = -10088.7417669585 0.0000181700 after 1 LBFGS steps Proposed step size: 0.0000514536 New energy: -10088.7417669222 LBFGS step = 0.000051454 Function value and RMS = -10088.7417669222 0.0000160642 after 2 LBFGS steps Proposed step size: 0.0001001672 New energy: -10088.7417669529 LBFGS step = 0.000100167 Function value and RMS = -10088.7417669529 0.0000379447 after 3 LBFGS steps Proposed step size: 0.0000030644 New energy: -10088.7417669240 LBFGS step = 0.000003064 Function value and RMS = -10088.7417669240 0.0000127659 after 4 LBFGS steps Proposed step size: 0.0000078122 New energy: -10088.7417669175 LBFGS step = 0.000007812 Function value and RMS = -10088.7417669175 0.0000120021 after 5 LBFGS steps Proposed step size: 0.0000315673 New energy: -10088.7417668747 LBFGS step = 0.000031567 Function value and RMS = -10088.7417668747 0.0000147968 after 6 LBFGS steps Proposed step size: 0.0000870197 New energy: -10088.7417669147 LBFGS step = 0.000087020 Function value and RMS = -10088.7417669147 0.0000468016 after 7 LBFGS steps Proposed step size: 0.0000249262 New energy: -10088.7417669194 LBFGS step = 0.000024926 Function value and RMS = -10088.7417669194 0.0000157818 after 8 LBFGS steps Proposed step size: 0.0000351069 New energy: -10088.7417669203 LBFGS step = 0.000035107 Function value and RMS = -10088.7417669203 0.0000099335 after 9 LBFGS steps Proposed step size: 0.0000573816 New energy: -10088.7417669939 LBFGS step = 0.000057382 Function value and RMS = -10088.7417669939 0.0000133163 after 10 LBFGS steps Proposed step size: 0.0000501842 New energy: -10088.7417669771 LBFGS step = 0.000050184 Function value and RMS = -10088.7417669771 0.0000152600 after 11 LBFGS steps Proposed step size: 0.0001482699 New energy: -10088.7417670051 LBFGS step = 0.000148270 Function value and RMS = -10088.7417670051 0.0000588140 after 12 LBFGS steps Proposed step size: 0.0000472889 New energy: -10088.7417669948 LBFGS step = 0.000047289 Function value and RMS = -10088.7417669948 0.0000124129 after 13 LBFGS steps Proposed step size: 0.0000117160 New energy: -10088.7417669250 LBFGS step = 0.000011716 Function value and RMS = -10088.7417669250 0.0000102564 after 14 LBFGS steps Proposed step size: 0.0000166267 New energy: -10088.7417669678 LBFGS step = 0.000016627 Function value and RMS = -10088.7417669678 0.0000135564 after 15 LBFGS steps Proposed step size: 0.0000510442 New energy: -10088.7417669259 LBFGS step = 0.000051044 Function value and RMS = -10088.7417669259 0.0000247656 after 16 LBFGS steps Proposed step size: 0.0000875519 New energy: -10088.7417669594 LBFGS step = 0.000087552 Function value and RMS = -10088.7417669594 0.0000152546 after 17 LBFGS steps Proposed step size: 0.0000631404 New energy: -10088.7417669129 LBFGS step = 0.000063140 Function value and RMS = -10088.7417669129 0.0000116797 after 18 LBFGS steps Proposed step size: 0.0000917522 New energy: -10088.7417669734 LBFGS step = 0.000091752 Function value and RMS = -10088.7417669734 0.0000228377 after 19 LBFGS steps Proposed step size: 0.0000375343 New energy: -10088.7417669473 LBFGS step = 0.000037534 Function value and RMS = -10088.7417669473 0.0000166664 after 20 LBFGS steps Proposed step size: 0.0000023859 New energy: -10088.7417669520 LBFGS step = 0.000002386 Function value and RMS = -10088.7417669520 0.0000135149 after 21 LBFGS steps Proposed step size: 0.0000157192 New energy: -10088.7417669762 LBFGS step = 0.000015719 Function value and RMS = -10088.7417669762 0.0000190846 after 22 LBFGS steps Proposed step size: 0.0000429113 New energy: -10088.7417669436 LBFGS step = 0.000042911 Function value and RMS = -10088.7417669436 0.0000253090 after 23 LBFGS steps Proposed step size: 0.0000139652 New energy: -10088.7417670349 LBFGS step = 0.000013965 Function value and RMS = -10088.7417670349 0.0000148872 after 24 LBFGS steps Proposed step size: 0.0000613124 New energy: -10088.7417669799 LBFGS step = 0.000061312 Function value and RMS = -10088.7417669799 0.0000111240 after 25 LBFGS steps Proposed step size: 0.0000427712 New energy: -10088.7417670079 LBFGS step = 0.000042771 Function value and RMS = -10088.7417670079 0.0000127230 after 26 LBFGS steps Proposed step size: 0.0000788649 New energy: -10088.7417669939 LBFGS step = 0.000078865 Function value and RMS = -10088.7417669939 0.0000225182 after 27 LBFGS steps Proposed step size: 0.0001036748 New energy: -10088.7417669492 LBFGS step = 0.000103675 Function value and RMS = -10088.7417669492 0.0000238676 after 28 LBFGS steps Proposed step size: 0.0000302863 New energy: -10088.7417669147 LBFGS step = 0.000030286 Function value and RMS = -10088.7417669147 0.0000107343 after 29 LBFGS steps Proposed step size: 0.0000176370 New energy: -10088.7417670023 LBFGS step = 0.000017637 Function value and RMS = -10088.7417670023 0.0000121007 after 30 LBFGS steps Proposed step size: 0.0000130726 New energy: -10088.7417669753 LBFGS step = 0.000013073 Function value and RMS = -10088.7417669753 0.0000157086 after 31 LBFGS steps Proposed step size: 0.0000710616 New energy: -10088.7417669622 LBFGS step = 0.000071062 Function value and RMS = -10088.7417669622 0.0000405789 after 32 LBFGS steps Proposed step size: 0.0000388939 New energy: -10088.7417669455 LBFGS step = 0.000038894 Function value and RMS = -10088.7417669455 0.0000142515 after 33 LBFGS steps Proposed step size: 0.0000368267 New energy: -10088.7417669371 LBFGS step = 0.000036827 Function value and RMS = -10088.7417669371 0.0000108359 after 34 LBFGS steps Proposed step size: 0.0000538849 New energy: -10088.7417669743 LBFGS step = 0.000053885 Function value and RMS = -10088.7417669743 0.0000132814 after 35 LBFGS steps Proposed step size: 0.0000527081 New energy: -10088.7417669836 LBFGS step = 0.000052708 Function value and RMS = -10088.7417669836 0.0000156671 after 36 LBFGS steps Proposed step size: 0.0000877078 New energy: -10088.7417669818 LBFGS step = 0.000087708 Function value and RMS = -10088.7417669818 0.0000499768 after 37 LBFGS steps Proposed step size: 0.0000209678 New energy: -10088.7417670107 LBFGS step = 0.000020968 Function value and RMS = -10088.7417670107 0.0000130832 after 38 LBFGS steps Proposed step size: 0.0000160868 New energy: -10088.7417669222 LBFGS step = 0.000016087 Function value and RMS = -10088.7417669222 0.0000100721 after 39 LBFGS steps Proposed step size: 0.0000072916 New energy: -10088.7417669510 LBFGS step = 0.000007292 Function value and RMS = -10088.7417669510 0.0000138035 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0011382237 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000138 Beginning of optimization cycle 184. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77096 -7.79821 -7.74370 -10088.741770853288 -10088.741770819761 -10088.741766951047 Predicted gradient component = -0.0000167638 Function value and RMS = -7.7982115669 0.0001596639 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0103474036 ,factor on device: 0.0103474036 ,G norm: 0.0103474036 Proposed step size: 0.0010347404 D,D2,D3,E+,E-,E = -7.73929 -7.79821 -7.68037 -10088.741770857014 -10088.741770784371 -10088.741766951047 Predicted gradient component = -0.0000363216 New energy: -7.7982114289 LBFGS step = 0.000010707 Function value and RMS = -7.7982114289 0.0005965441 after 1 LBFGS steps Eigenvalue % change = 0.000001770 Proposed step size: 0.000008108 D,D2,D3,E+,E-,E = -7.74581 -7.79821 -7.69341 -10088.741770848632 -10088.741770799272 -10088.741766951047 Predicted gradient component = -0.0000246800 New energy: -7.7982115765 LBFGS step = 0.000008108 Function value and RMS = -7.7982115765 0.0000485853 after 2 LBFGS steps Eigenvalue % change = 0.000001893 Diagonal inverse Hessian elements = 0.0002096543 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798212 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798212 -0.000000 0.500000 0.000704 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417669306 0.0000138035 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000303212 New energy: -10088.7417669855 LBFGS step = 0.000030321 Function value and RMS = -10088.7417669855 0.0000178426 after 1 LBFGS steps Proposed step size: 0.0000903245 New energy: -10088.7417669725 LBFGS step = 0.000090324 Function value and RMS = -10088.7417669725 0.0000326701 after 2 LBFGS steps Proposed step size: 0.0000264552 New energy: -10088.7417670339 LBFGS step = 0.000026455 Function value and RMS = -10088.7417670339 0.0000121271 after 3 LBFGS steps Proposed step size: 0.0000295717 New energy: -10088.7417669920 LBFGS step = 0.000029572 Function value and RMS = -10088.7417669920 0.0000124562 after 4 LBFGS steps Proposed step size: 0.0000417048 New energy: -10088.7417669650 LBFGS step = 0.000041705 Function value and RMS = -10088.7417669650 0.0000160476 after 5 LBFGS steps Proposed step size: 0.0000605380 New energy: -10088.7417669883 LBFGS step = 0.000060538 Function value and RMS = -10088.7417669883 0.0000257464 after 6 LBFGS steps Proposed step size: 0.0000665981 New energy: -10088.7417670228 LBFGS step = 0.000066598 Function value and RMS = -10088.7417670228 0.0000181172 after 7 LBFGS steps Proposed step size: 0.0000038044 New energy: -10088.7417670051 LBFGS step = 0.000003804 Function value and RMS = -10088.7417670051 0.0000124155 after 8 LBFGS steps Proposed step size: 0.0000098723 New energy: -10088.7417670619 LBFGS step = 0.000009872 Function value and RMS = -10088.7417670619 0.0000182439 after 9 LBFGS steps Proposed step size: 0.0000363325 New energy: -10088.7417669985 LBFGS step = 0.000036333 Function value and RMS = -10088.7417669985 0.0000254587 after 10 LBFGS steps Proposed step size: 0.0000398507 New energy: -10088.7417670032 LBFGS step = 0.000039851 Function value and RMS = -10088.7417670032 0.0000188743 after 11 LBFGS steps Proposed step size: 0.0001209730 New energy: -10088.7417670470 LBFGS step = 0.000120973 Function value and RMS = -10088.7417670470 0.0000170440 after 12 LBFGS steps Proposed step size: 0.0000617967 New energy: -10088.7417669687 LBFGS step = 0.000061797 Function value and RMS = -10088.7417669687 0.0000261652 after 13 LBFGS steps Proposed step size: 0.0000105840 New energy: -10088.7417670013 LBFGS step = 0.000010584 Function value and RMS = -10088.7417670013 0.0000182528 after 14 LBFGS steps Proposed step size: 0.0000350131 New energy: -10088.7417670395 LBFGS step = 0.000035013 Function value and RMS = -10088.7417670395 0.0000137633 after 15 LBFGS steps Proposed step size: 0.0000245176 New energy: -10088.7417670274 LBFGS step = 0.000024518 Function value and RMS = -10088.7417670274 0.0000147443 after 16 LBFGS steps Proposed step size: 0.0001047599 New energy: -10088.7417669948 LBFGS step = 0.000104760 Function value and RMS = -10088.7417669948 0.0000471412 after 17 LBFGS steps Proposed step size: 0.0000016792 New energy: -10088.7417669967 LBFGS step = 0.000001679 Function value and RMS = -10088.7417669967 0.0000144052 after 18 LBFGS steps Proposed step size: 0.0000116779 New energy: -10088.7417669659 LBFGS step = 0.000011678 Function value and RMS = -10088.7417669659 0.0000114107 after 19 LBFGS steps Proposed step size: 0.0000462382 New energy: -10088.7417669846 LBFGS step = 0.000046238 Function value and RMS = -10088.7417669846 0.0000145826 after 20 LBFGS steps Proposed step size: 0.0000584782 New energy: -10088.7417670256 LBFGS step = 0.000058478 Function value and RMS = -10088.7417670256 0.0000204447 after 21 LBFGS steps Proposed step size: 0.0001238979 New energy: -10088.7417670079 LBFGS step = 0.000123898 Function value and RMS = -10088.7417670079 0.0000230601 after 22 LBFGS steps Proposed step size: 0.0000108641 New energy: -10088.7417670237 LBFGS step = 0.000010864 Function value and RMS = -10088.7417670237 0.0000124439 after 23 LBFGS steps Proposed step size: 0.0000079411 New energy: -10088.7417670153 LBFGS step = 0.000007941 Function value and RMS = -10088.7417670153 0.0000150899 after 24 LBFGS steps Proposed step size: 0.0000288382 New energy: -10088.7417671047 LBFGS step = 0.000028838 Function value and RMS = -10088.7417671047 0.0000194641 after 25 LBFGS steps Proposed step size: 0.0000892983 New energy: -10088.7417670339 LBFGS step = 0.000089298 Function value and RMS = -10088.7417670339 0.0000299887 after 26 LBFGS steps Proposed step size: 0.0000346825 New energy: -10088.7417669650 LBFGS step = 0.000034683 Function value and RMS = -10088.7417669650 0.0000142896 after 27 LBFGS steps Proposed step size: 0.0000378436 New energy: -10088.7417669743 LBFGS step = 0.000037844 Function value and RMS = -10088.7417669743 0.0000147184 after 28 LBFGS steps Proposed step size: 0.0000424576 New energy: -10088.7417670954 LBFGS step = 0.000042458 Function value and RMS = -10088.7417670954 0.0000170947 after 29 LBFGS steps Proposed step size: 0.0001028831 New energy: -10088.7417670870 LBFGS step = 0.000102883 Function value and RMS = -10088.7417670870 0.0000447868 after 30 LBFGS steps Proposed step size: 0.0000084461 New energy: -10088.7417669753 LBFGS step = 0.000008446 Function value and RMS = -10088.7417669753 0.0000154332 after 31 LBFGS steps Proposed step size: 0.0000030372 New energy: -10088.7417669799 LBFGS step = 0.000003037 Function value and RMS = -10088.7417669799 0.0000123977 after 32 LBFGS steps Proposed step size: 0.0000196756 New energy: -10088.7417669706 LBFGS step = 0.000019676 Function value and RMS = -10088.7417669706 0.0000155120 after 33 LBFGS steps Proposed step size: 0.0000516754 New energy: -10088.7417670609 LBFGS step = 0.000051675 Function value and RMS = -10088.7417670609 0.0000202848 after 34 LBFGS steps Proposed step size: 0.0001212584 New energy: -10088.7417669594 LBFGS step = 0.000121258 Function value and RMS = -10088.7417669594 0.0000406967 after 35 LBFGS steps Proposed step size: 0.0000046145 New energy: -10088.7417670107 LBFGS step = 0.000004614 Function value and RMS = -10088.7417670107 0.0000130464 after 36 LBFGS steps Proposed step size: 0.0000106835 New energy: -10088.7417669334 LBFGS step = 0.000010683 Function value and RMS = -10088.7417669334 0.0000124291 after 37 LBFGS steps Proposed step size: 0.0000337902 New energy: -10088.7417670134 LBFGS step = 0.000033790 Function value and RMS = -10088.7417670134 0.0000157244 after 38 LBFGS steps Proposed step size: 0.0000694616 New energy: -10088.7417669669 LBFGS step = 0.000069462 Function value and RMS = -10088.7417669669 0.0000316565 after 39 LBFGS steps Proposed step size: 0.0000513402 New energy: -10088.7417669958 LBFGS step = 0.000051340 Function value and RMS = -10088.7417669958 0.0000159075 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004637888 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000159 Beginning of optimization cycle 185. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.88365 -7.79820 -7.96909 -10088.741770938970 -10088.741770936176 -10088.741766995750 Predicted gradient component = -0.0000013970 Function value and RMS = -7.7981991909 0.0000965370 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0062563096 ,factor on device: 0.0062563096 ,G norm: 0.0062563096 Proposed step size: 0.0006256310 D,D2,D3,E+,E-,E = -7.89016 -7.79820 -7.98213 -10088.741770948283 -10088.741770933382 -10088.741766995750 Predicted gradient component = -0.0000074506 New energy: -7.7981991559 LBFGS step = 0.000003914 Function value and RMS = -7.7981991559 0.0001671404 after 1 LBFGS steps Eigenvalue % change = 0.000000449 Diagonal inverse Hessian elements = 0.0002150168 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798199 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798199 -0.000000 0.500000 0.001231 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417669939 0.0000159075 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000290442 New energy: -10088.7417669976 LBFGS step = 0.000029044 Function value and RMS = -10088.7417669976 0.0000123857 after 1 LBFGS steps Proposed step size: 0.0000378934 New energy: -10088.7417670302 LBFGS step = 0.000037893 Function value and RMS = -10088.7417670302 0.0000162017 after 2 LBFGS steps Proposed step size: 0.0000594929 New energy: -10088.7417670088 LBFGS step = 0.000059493 Function value and RMS = -10088.7417670088 0.0000266430 after 3 LBFGS steps Proposed step size: 0.0000265835 New energy: -10088.7417671159 LBFGS step = 0.000026584 Function value and RMS = -10088.7417671159 0.0000160667 after 4 LBFGS steps Proposed step size: 0.0000433844 New energy: -10088.7417670330 LBFGS step = 0.000043384 Function value and RMS = -10088.7417670330 0.0000131640 after 5 LBFGS steps Proposed step size: 0.0000347964 New energy: -10088.7417670675 LBFGS step = 0.000034796 Function value and RMS = -10088.7417670675 0.0000162580 after 6 LBFGS steps Proposed step size: 0.0000815711 New energy: -10088.7417670023 LBFGS step = 0.000081571 Function value and RMS = -10088.7417670023 0.0000241519 after 7 LBFGS steps Proposed step size: 0.0000391836 New energy: -10088.7417670032 LBFGS step = 0.000039184 Function value and RMS = -10088.7417670032 0.0000154772 after 8 LBFGS steps Proposed step size: 0.0000290479 New energy: -10088.7417669687 LBFGS step = 0.000029048 Function value and RMS = -10088.7417669687 0.0000148739 after 9 LBFGS steps Proposed step size: 0.0000388891 New energy: -10088.7417671047 LBFGS step = 0.000038889 Function value and RMS = -10088.7417671047 0.0000191371 after 10 LBFGS steps Proposed step size: 0.0000691725 New energy: -10088.7417670526 LBFGS step = 0.000069172 Function value and RMS = -10088.7417670526 0.0000237305 after 11 LBFGS steps Proposed step size: 0.0000326418 New energy: -10088.7417670507 LBFGS step = 0.000032642 Function value and RMS = -10088.7417670507 0.0000152500 after 12 LBFGS steps Proposed step size: 0.0000500648 New energy: -10088.7417670302 LBFGS step = 0.000050065 Function value and RMS = -10088.7417670302 0.0000148972 after 13 LBFGS steps Proposed step size: 0.0000383983 New energy: -10088.7417670535 LBFGS step = 0.000038398 Function value and RMS = -10088.7417670535 0.0000182960 after 14 LBFGS steps Proposed step size: 0.0000767527 New energy: -10088.7417670498 LBFGS step = 0.000076753 Function value and RMS = -10088.7417670498 0.0000179935 after 15 LBFGS steps Proposed step size: 0.0000646408 New energy: -10088.7417670144 LBFGS step = 0.000064641 Function value and RMS = -10088.7417670144 0.0000255130 after 16 LBFGS steps Proposed step size: 0.0000154247 New energy: -10088.7417670470 LBFGS step = 0.000015425 Function value and RMS = -10088.7417670470 0.0000158252 after 17 LBFGS steps Proposed step size: 0.0000260277 New energy: -10088.7417670162 LBFGS step = 0.000026028 Function value and RMS = -10088.7417670162 0.0000153671 after 18 LBFGS steps Proposed step size: 0.0000486570 New energy: -10088.7417670554 LBFGS step = 0.000048657 Function value and RMS = -10088.7417670554 0.0000218611 after 19 LBFGS steps Proposed step size: 0.0000818020 New energy: -10088.7417669650 LBFGS step = 0.000081802 Function value and RMS = -10088.7417669650 0.0000185901 after 20 LBFGS steps Proposed step size: 0.0000611235 New energy: -10088.7417670796 LBFGS step = 0.000061123 Function value and RMS = -10088.7417670796 0.0000168703 after 21 LBFGS steps Proposed step size: 0.0000827260 New energy: -10088.7417670162 LBFGS step = 0.000082726 Function value and RMS = -10088.7417670162 0.0000208334 after 22 LBFGS steps Proposed step size: 0.0000310392 New energy: -10088.7417670889 LBFGS step = 0.000031039 Function value and RMS = -10088.7417670889 0.0000185087 after 23 LBFGS steps Proposed step size: 0.0000370504 New energy: -10088.7417670703 LBFGS step = 0.000037050 Function value and RMS = -10088.7417670703 0.0000181311 after 24 LBFGS steps Proposed step size: 0.0000777104 New energy: -10088.7417670647 LBFGS step = 0.000077710 Function value and RMS = -10088.7417670647 0.0000307390 after 25 LBFGS steps Proposed step size: 0.0000487778 New energy: -10088.7417670237 LBFGS step = 0.000048778 Function value and RMS = -10088.7417670237 0.0000170234 after 26 LBFGS steps Proposed step size: 0.0000481202 New energy: -10088.7417670162 LBFGS step = 0.000048120 Function value and RMS = -10088.7417670162 0.0000163797 after 27 LBFGS steps Proposed step size: 0.0000697405 New energy: -10088.7417671196 LBFGS step = 0.000069741 Function value and RMS = -10088.7417671196 0.0000209599 after 28 LBFGS steps Proposed step size: 0.0001019563 New energy: -10088.7417670488 LBFGS step = 0.000101956 Function value and RMS = -10088.7417670488 0.0000317670 after 29 LBFGS steps Proposed step size: 0.0000238049 New energy: -10088.7417669874 LBFGS step = 0.000023805 Function value and RMS = -10088.7417669874 0.0000175445 after 30 LBFGS steps Proposed step size: 0.0000378854 New energy: -10088.7417670311 LBFGS step = 0.000037885 Function value and RMS = -10088.7417670311 0.0000166211 after 31 LBFGS steps Proposed step size: 0.0000387581 New energy: -10088.7417670712 LBFGS step = 0.000038758 Function value and RMS = -10088.7417670712 0.0000184298 after 32 LBFGS steps Proposed step size: 0.0001254785 New energy: -10088.7417670116 LBFGS step = 0.000125479 Function value and RMS = -10088.7417670116 0.0000521884 after 33 LBFGS steps Proposed step size: 0.0000140045 New energy: -10088.7417670395 LBFGS step = 0.000014005 Function value and RMS = -10088.7417670395 0.0000161428 after 34 LBFGS steps Proposed step size: 0.0000137040 New energy: -10088.7417670600 LBFGS step = 0.000013704 Function value and RMS = -10088.7417670600 0.0000138573 after 35 LBFGS steps Proposed step size: 0.0000491354 New energy: -10088.7417670628 LBFGS step = 0.000049135 Function value and RMS = -10088.7417670628 0.0000178633 after 36 LBFGS steps Proposed step size: 0.0000750180 New energy: -10088.7417670321 LBFGS step = 0.000075018 Function value and RMS = -10088.7417670321 0.0000220190 after 37 LBFGS steps Proposed step size: 0.0001792639 New energy: -10088.7417670786 LBFGS step = 0.000179264 Function value and RMS = -10088.7417670786 0.0000559242 after 38 LBFGS steps Proposed step size: 0.0000202107 New energy: -10088.7417670153 LBFGS step = 0.000020211 Function value and RMS = -10088.7417670153 0.0000155652 after 39 LBFGS steps Proposed step size: 0.0000011382 New energy: -10088.7417670805 LBFGS step = 0.000001138 Function value and RMS = -10088.7417670805 0.0000142006 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007464133 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000142 Beginning of optimization cycle 186. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74395 -7.79815 -7.68975 -10088.741770966910 -10088.741770938039 -10088.741767080501 Predicted gradient component = -0.0000144355 Function value and RMS = -7.7981492861 0.0001013633 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0065690958 ,factor on device: 0.0065690958 ,G norm: 0.0065690958 Proposed step size: 0.0006569096 D,D2,D3,E+,E-,E = -7.81193 -7.79815 -7.82572 -10088.741770991124 -10088.741770981811 -10088.741767080501 Predicted gradient component = -0.0000046566 New energy: -7.7981492778 LBFGS step = 0.000004315 Function value and RMS = -7.7981492778 0.0001972388 after 1 LBFGS steps Eigenvalue % change = 0.000000107 Diagonal inverse Hessian elements = 0.0002106736 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798149 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798149 -0.000000 0.500000 0.000066 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417670768 0.0000142006 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000411906 New energy: -10088.7417670432 LBFGS step = 0.000041191 Function value and RMS = -10088.7417670432 0.0000197743 after 1 LBFGS steps Proposed step size: 0.0000925601 New energy: -10088.7417670656 LBFGS step = 0.000092560 Function value and RMS = -10088.7417670656 0.0000380989 after 2 LBFGS steps Proposed step size: 0.0000789599 New energy: -10088.7417670414 LBFGS step = 0.000078960 Function value and RMS = -10088.7417670414 0.0000207720 after 3 LBFGS steps Proposed step size: 0.0000767027 New energy: -10088.7417670405 LBFGS step = 0.000076703 Function value and RMS = -10088.7417670405 0.0000164477 after 4 LBFGS steps Proposed step size: 0.0000802955 New energy: -10088.7417670423 LBFGS step = 0.000080295 Function value and RMS = -10088.7417670423 0.0000223665 after 5 LBFGS steps Proposed step size: 0.0001053271 New energy: -10088.7417670563 LBFGS step = 0.000105327 Function value and RMS = -10088.7417670563 0.0000319011 after 6 LBFGS steps Proposed step size: 0.0000382623 New energy: -10088.7417670665 LBFGS step = 0.000038262 Function value and RMS = -10088.7417670665 0.0000195254 after 7 LBFGS steps Proposed step size: 0.0000338129 New energy: -10088.7417670675 LBFGS step = 0.000033813 Function value and RMS = -10088.7417670675 0.0000169557 after 8 LBFGS steps Proposed step size: 0.0000417810 New energy: -10088.7417671056 LBFGS step = 0.000041781 Function value and RMS = -10088.7417671056 0.0000217323 after 9 LBFGS steps Proposed step size: 0.0000900694 New energy: -10088.7417670600 LBFGS step = 0.000090069 Function value and RMS = -10088.7417670600 0.0000248859 after 10 LBFGS steps Proposed step size: 0.0000741534 New energy: -10088.7417670162 LBFGS step = 0.000074153 Function value and RMS = -10088.7417670162 0.0000212693 after 11 LBFGS steps Proposed step size: 0.0000715589 New energy: -10088.7417670777 LBFGS step = 0.000071559 Function value and RMS = -10088.7417670777 0.0000179688 after 12 LBFGS steps Proposed step size: 0.0000567086 New energy: -10088.7417670256 LBFGS step = 0.000056709 Function value and RMS = -10088.7417670256 0.0000200737 after 13 LBFGS steps Proposed step size: 0.0000668916 New energy: -10088.7417670926 LBFGS step = 0.000066892 Function value and RMS = -10088.7417670926 0.0000233708 after 14 LBFGS steps Proposed step size: 0.0000639825 New energy: -10088.7417670311 LBFGS step = 0.000063983 Function value and RMS = -10088.7417670311 0.0000195140 after 15 LBFGS steps Proposed step size: 0.0000259545 New energy: -10088.7417671280 LBFGS step = 0.000025954 Function value and RMS = -10088.7417671280 0.0000155882 after 16 LBFGS steps Proposed step size: 0.0000466204 New energy: -10088.7417670731 LBFGS step = 0.000046620 Function value and RMS = -10088.7417670731 0.0000207171 after 17 LBFGS steps Proposed step size: 0.0000649643 New energy: -10088.7417671159 LBFGS step = 0.000064964 Function value and RMS = -10088.7417671159 0.0000260406 after 18 LBFGS steps Proposed step size: 0.0000495839 New energy: -10088.7417671168 LBFGS step = 0.000049584 Function value and RMS = -10088.7417671168 0.0000178734 after 19 LBFGS steps Proposed step size: 0.0000885037 New energy: -10088.7417670498 LBFGS step = 0.000088504 Function value and RMS = -10088.7417670498 0.0000200258 after 20 LBFGS steps Proposed step size: 0.0000462573 New energy: -10088.7417671345 LBFGS step = 0.000046257 Function value and RMS = -10088.7417671345 0.0000218554 after 21 LBFGS steps Proposed step size: 0.0000239083 New energy: -10088.7417671140 LBFGS step = 0.000023908 Function value and RMS = -10088.7417671140 0.0000183478 after 22 LBFGS steps Proposed step size: 0.0000894269 New energy: -10088.7417671066 LBFGS step = 0.000089427 Function value and RMS = -10088.7417671066 0.0000344446 after 23 LBFGS steps Proposed step size: 0.0000309217 New energy: -10088.7417671140 LBFGS step = 0.000030922 Function value and RMS = -10088.7417671140 0.0000195762 after 24 LBFGS steps Proposed step size: 0.0000006819 New energy: -10088.7417670842 LBFGS step = 0.000000682 Function value and RMS = -10088.7417670842 0.0000143256 after 25 LBFGS steps Proposed step size: 0.0000483438 New energy: -10088.7417671224 LBFGS step = 0.000048344 Function value and RMS = -10088.7417671224 0.0000131367 after 26 LBFGS steps Proposed step size: 0.0000685560 New energy: -10088.7417670954 LBFGS step = 0.000068556 Function value and RMS = -10088.7417670954 0.0000300018 after 27 LBFGS steps Proposed step size: 0.0000303796 New energy: -10088.7417671140 LBFGS step = 0.000030380 Function value and RMS = -10088.7417671140 0.0000169523 after 28 LBFGS steps Proposed step size: 0.0000593013 New energy: -10088.7417670647 LBFGS step = 0.000059301 Function value and RMS = -10088.7417670647 0.0000130996 after 29 LBFGS steps Proposed step size: 0.0000399100 New energy: -10088.7417671354 LBFGS step = 0.000039910 Function value and RMS = -10088.7417671354 0.0000156673 after 30 LBFGS steps Proposed step size: 0.0000768248 New energy: -10088.7417671382 LBFGS step = 0.000076825 Function value and RMS = -10088.7417671382 0.0000286218 after 31 LBFGS steps Proposed step size: 0.0000750029 New energy: -10088.7417671066 LBFGS step = 0.000075003 Function value and RMS = -10088.7417671066 0.0000182284 after 32 LBFGS steps Proposed step size: 0.0000030051 New energy: -10088.7417670758 LBFGS step = 0.000003005 Function value and RMS = -10088.7417670758 0.0000123746 after 33 LBFGS steps Proposed step size: 0.0000116044 New energy: -10088.7417670758 LBFGS step = 0.000011604 Function value and RMS = -10088.7417670758 0.0000172080 after 34 LBFGS steps Proposed step size: 0.0000458777 New energy: -10088.7417670870 LBFGS step = 0.000045878 Function value and RMS = -10088.7417670870 0.0000262774 after 35 LBFGS steps Proposed step size: 0.0000381630 New energy: -10088.7417671001 LBFGS step = 0.000038163 Function value and RMS = -10088.7417671001 0.0000181407 after 36 LBFGS steps Proposed step size: 0.0001132244 New energy: -10088.7417670777 LBFGS step = 0.000113224 Function value and RMS = -10088.7417670777 0.0000152741 after 37 LBFGS steps Proposed step size: 0.0000501418 New energy: -10088.7417670973 LBFGS step = 0.000050142 Function value and RMS = -10088.7417670973 0.0000209554 after 38 LBFGS steps Proposed step size: 0.0000499318 New energy: -10088.7417671215 LBFGS step = 0.000049932 Function value and RMS = -10088.7417671215 0.0000187849 after 39 LBFGS steps Proposed step size: 0.0001160967 New energy: -10088.7417671196 LBFGS step = 0.000116097 Function value and RMS = -10088.7417671196 0.0000466120 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005596285 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000466 Beginning of optimization cycle 187. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74860 -7.79815 -7.69906 -10088.741771003231 -10088.741770984605 -10088.741767119616 Predicted gradient component = -0.0000093132 Function value and RMS = -7.7981516924 0.0001110314 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0071956597 ,factor on device: 0.0071956597 ,G norm: 0.0071956597 Proposed step size: 0.0007195660 D,D2,D3,E+,E-,E = -7.71414 -7.79815 -7.63014 -10088.741770998575 -10088.741770954803 -10088.741767119616 Predicted gradient component = -0.0000218861 New energy: -7.7981516838 LBFGS step = 0.000005178 Function value and RMS = -7.7981516838 0.0002356725 after 1 LBFGS steps Eigenvalue % change = 0.000000110 Diagonal inverse Hessian elements = 0.0002140228 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798152 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798152 -0.000000 0.500000 0.000050 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417671066 0.0000466120 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000184160 New energy: -10088.7417670777 LBFGS step = 0.000018416 Function value and RMS = -10088.7417670777 0.0000138772 after 1 LBFGS steps Proposed step size: 0.0000083109 New energy: -10088.7417670675 LBFGS step = 0.000008311 Function value and RMS = -10088.7417670675 0.0000125255 after 2 LBFGS steps Proposed step size: 0.0000362105 New energy: -10088.7417670898 LBFGS step = 0.000036210 Function value and RMS = -10088.7417670898 0.0000166675 after 3 LBFGS steps Proposed step size: 0.0001170560 New energy: -10088.7417670740 LBFGS step = 0.000117056 Function value and RMS = -10088.7417670740 0.0000619847 after 4 LBFGS steps Proposed step size: 0.0000144885 New energy: -10088.7417671019 LBFGS step = 0.000014488 Function value and RMS = -10088.7417671019 0.0000155744 after 5 LBFGS steps Proposed step size: 0.0000251072 New energy: -10088.7417671196 LBFGS step = 0.000025107 Function value and RMS = -10088.7417671196 0.0000110045 after 6 LBFGS steps Proposed step size: 0.0000751437 New energy: -10088.7417670535 LBFGS step = 0.000075144 Function value and RMS = -10088.7417670535 0.0000142059 after 7 LBFGS steps Proposed step size: 0.0000555747 New energy: -10088.7417670796 LBFGS step = 0.000055575 Function value and RMS = -10088.7417670796 0.0000160662 after 8 LBFGS steps Proposed step size: 0.0001683076 New energy: -10088.7417670544 LBFGS step = 0.000168308 Function value and RMS = -10088.7417670544 0.0000684271 after 9 LBFGS steps Proposed step size: 0.0000481249 New energy: -10088.7417671550 LBFGS step = 0.000048125 Function value and RMS = -10088.7417671550 0.0000138868 after 10 LBFGS steps Proposed step size: 0.0000115819 New energy: -10088.7417670554 LBFGS step = 0.000011582 Function value and RMS = -10088.7417670554 0.0000109484 after 11 LBFGS steps Proposed step size: 0.0000215008 New energy: -10088.7417670656 LBFGS step = 0.000021501 Function value and RMS = -10088.7417670656 0.0000142048 after 12 LBFGS steps Proposed step size: 0.0000581511 New energy: -10088.7417671420 LBFGS step = 0.000058151 Function value and RMS = -10088.7417671420 0.0000248451 after 13 LBFGS steps Proposed step size: 0.0000836664 New energy: -10088.7417671047 LBFGS step = 0.000083666 Function value and RMS = -10088.7417671047 0.0000145063 after 14 LBFGS steps Proposed step size: 0.0000518939 New energy: -10088.7417671392 LBFGS step = 0.000051894 Function value and RMS = -10088.7417671392 0.0000122798 after 15 LBFGS steps Proposed step size: 0.0000732888 New energy: -10088.7417671196 LBFGS step = 0.000073289 Function value and RMS = -10088.7417671196 0.0000206277 after 16 LBFGS steps Proposed step size: 0.0000207532 New energy: -10088.7417671299 LBFGS step = 0.000020753 Function value and RMS = -10088.7417671299 0.0000175387 after 17 LBFGS steps Proposed step size: 0.0000055756 New energy: -10088.7417671271 LBFGS step = 0.000005576 Function value and RMS = -10088.7417671271 0.0000153001 after 18 LBFGS steps Proposed step size: 0.0000325257 New energy: -10088.7417670982 LBFGS step = 0.000032526 Function value and RMS = -10088.7417670982 0.0000230066 after 19 LBFGS steps Proposed step size: 0.0000406270 New energy: -10088.7417670991 LBFGS step = 0.000040627 Function value and RMS = -10088.7417670991 0.0000205384 after 20 LBFGS steps Proposed step size: 0.0000271162 New energy: -10088.7417671401 LBFGS step = 0.000027116 Function value and RMS = -10088.7417671401 0.0000152804 after 21 LBFGS steps Proposed step size: 0.0001118688 New energy: -10088.7417671420 LBFGS step = 0.000111869 Function value and RMS = -10088.7417671420 0.0000159743 after 22 LBFGS steps Proposed step size: 0.0000558400 New energy: -10088.7417671094 LBFGS step = 0.000055840 Function value and RMS = -10088.7417671094 0.0000245543 after 23 LBFGS steps Proposed step size: 0.0000209049 New energy: -10088.7417671839 LBFGS step = 0.000020905 Function value and RMS = -10088.7417671839 0.0000172556 after 24 LBFGS steps Proposed step size: 0.0000557718 New energy: -10088.7417670880 LBFGS step = 0.000055772 Function value and RMS = -10088.7417670880 0.0000141286 after 25 LBFGS steps Proposed step size: 0.0000276231 New energy: -10088.7417670712 LBFGS step = 0.000027623 Function value and RMS = -10088.7417670712 0.0000190303 after 26 LBFGS steps Proposed step size: 0.0000408028 New energy: -10088.7417670665 LBFGS step = 0.000040803 Function value and RMS = -10088.7417670665 0.0000162599 after 27 LBFGS steps Proposed step size: 0.0000881510 New energy: -10088.7417671224 LBFGS step = 0.000088151 Function value and RMS = -10088.7417671224 0.0000355399 after 28 LBFGS steps Proposed step size: 0.0000370155 New energy: -10088.7417671764 LBFGS step = 0.000037016 Function value and RMS = -10088.7417671764 0.0000128884 after 29 LBFGS steps Proposed step size: 0.0000062556 New energy: -10088.7417671392 LBFGS step = 0.000006256 Function value and RMS = -10088.7417671392 0.0000119471 after 30 LBFGS steps Proposed step size: 0.0000344887 New energy: -10088.7417671075 LBFGS step = 0.000034489 Function value and RMS = -10088.7417671075 0.0000181662 after 31 LBFGS steps Proposed step size: 0.0000837165 New energy: -10088.7417671308 LBFGS step = 0.000083716 Function value and RMS = -10088.7417671308 0.0000350619 after 32 LBFGS steps Proposed step size: 0.0000022865 New energy: -10088.7417670740 LBFGS step = 0.000002287 Function value and RMS = -10088.7417670740 0.0000139438 after 33 LBFGS steps Proposed step size: 0.0000246992 New energy: -10088.7417671289 LBFGS step = 0.000024699 Function value and RMS = -10088.7417671289 0.0000115657 after 34 LBFGS steps Proposed step size: 0.0000439637 New energy: -10088.7417671802 LBFGS step = 0.000043964 Function value and RMS = -10088.7417671802 0.0000146760 after 35 LBFGS steps Proposed step size: 0.0000813629 New energy: -10088.7417671494 LBFGS step = 0.000081363 Function value and RMS = -10088.7417671494 0.0000189619 after 36 LBFGS steps Proposed step size: 0.0001794155 New energy: -10088.7417670758 LBFGS step = 0.000179416 Function value and RMS = -10088.7417670758 0.0000616692 after 37 LBFGS steps Proposed step size: 0.0000456985 New energy: -10088.7417671215 LBFGS step = 0.000045699 Function value and RMS = -10088.7417671215 0.0000133871 after 38 LBFGS steps Proposed step size: 0.0000031473 New energy: -10088.7417671494 LBFGS step = 0.000003147 Function value and RMS = -10088.7417671494 0.0000113209 after 39 LBFGS steps Proposed step size: 0.0000268041 New energy: -10088.7417672183 LBFGS step = 0.000026804 Function value and RMS = -10088.7417672183 0.0000154387 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014152692 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000154 Beginning of optimization cycle 188. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73929 -7.79821 -7.68037 -10088.741771108471 -10088.741771067493 -10088.741767218336 Predicted gradient component = -0.0000204891 Function value and RMS = -7.7982106378 0.0002569773 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0166540346 ,factor on device: 0.0166540346 ,G norm: 0.0166540346 Proposed step size: 0.0016654035 D,D2,D3,E+,E-,E = -7.76164 -7.79821 -7.72508 -10088.741771117784 -10088.741771080531 -10088.741767218336 Predicted gradient component = -0.0000186265 New energy: -7.7982092311 LBFGS step = 0.000027736 Function value and RMS = -7.7982092311 0.0019172385 after 1 LBFGS steps Eigenvalue % change = 0.000018038 Proposed step size: 0.000024104 D,D2,D3,E+,E-,E = -7.74395 -7.79821 -7.68968 -10088.741771114990 -10088.741771065630 -10088.741767218336 Predicted gradient component = -0.0000246800 New energy: -7.7982106679 LBFGS step = 0.000024104 Function value and RMS = -7.7982106679 0.0000520725 after 2 LBFGS steps Eigenvalue % change = 0.000018424 Diagonal inverse Hessian elements = 0.0001889245 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798211 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798211 0.000000 0.500000 0.025985 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417672379 0.0000154387 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000720343 New energy: -10088.7417671476 LBFGS step = 0.000072034 Function value and RMS = -10088.7417671476 0.0000268003 after 1 LBFGS steps Proposed step size: 0.0000978720 New energy: -10088.7417671597 LBFGS step = 0.000097872 Function value and RMS = -10088.7417671597 0.0000175370 after 2 LBFGS steps Proposed step size: 0.0000670759 New energy: -10088.7417671951 LBFGS step = 0.000067076 Function value and RMS = -10088.7417671951 0.0000133441 after 3 LBFGS steps Proposed step size: 0.0001028327 New energy: -10088.7417670870 LBFGS step = 0.000102833 Function value and RMS = -10088.7417670870 0.0000264070 after 4 LBFGS steps Proposed step size: 0.0000268198 New energy: -10088.7417671466 LBFGS step = 0.000026820 Function value and RMS = -10088.7417671466 0.0000183137 after 5 LBFGS steps Proposed step size: 0.0000105060 New energy: -10088.7417671001 LBFGS step = 0.000010506 Function value and RMS = -10088.7417671001 0.0000160096 after 6 LBFGS steps Proposed step size: 0.0000474881 New energy: -10088.7417671150 LBFGS step = 0.000047488 Function value and RMS = -10088.7417671150 0.0000199632 after 7 LBFGS steps Proposed step size: 0.0000683380 New energy: -10088.7417671196 LBFGS step = 0.000068338 Function value and RMS = -10088.7417671196 0.0000305271 after 8 LBFGS steps Proposed step size: 0.0000242860 New energy: -10088.7417671829 LBFGS step = 0.000024286 Function value and RMS = -10088.7417671829 0.0000182908 after 9 LBFGS steps Proposed step size: 0.0000836740 New energy: -10088.7417671354 LBFGS step = 0.000083674 Function value and RMS = -10088.7417671354 0.0000147338 after 10 LBFGS steps Proposed step size: 0.0000531776 New energy: -10088.7417671503 LBFGS step = 0.000053178 Function value and RMS = -10088.7417671503 0.0000162784 after 11 LBFGS steps Proposed step size: 0.0001267161 New energy: -10088.7417672006 LBFGS step = 0.000126716 Function value and RMS = -10088.7417672006 0.0000319713 after 12 LBFGS steps Proposed step size: 0.0001025786 New energy: -10088.7417671848 LBFGS step = 0.000102579 Function value and RMS = -10088.7417671848 0.0000182381 after 13 LBFGS steps Proposed step size: 0.0000180704 New energy: -10088.7417671503 LBFGS step = 0.000018070 Function value and RMS = -10088.7417671503 0.0000121981 after 14 LBFGS steps Proposed step size: 0.0000033438 New energy: -10088.7417671606 LBFGS step = 0.000003344 Function value and RMS = -10088.7417671606 0.0000159036 after 15 LBFGS steps Proposed step size: 0.0000467764 New energy: -10088.7417670609 LBFGS step = 0.000046776 Function value and RMS = -10088.7417670609 0.0000258683 after 16 LBFGS steps Proposed step size: 0.0000505192 New energy: -10088.7417671289 LBFGS step = 0.000050519 Function value and RMS = -10088.7417671289 0.0000180584 after 17 LBFGS steps Proposed step size: 0.0001169953 New energy: -10088.7417670898 LBFGS step = 0.000116995 Function value and RMS = -10088.7417670898 0.0000155264 after 18 LBFGS steps Proposed step size: 0.0000721821 New energy: -10088.7417671187 LBFGS step = 0.000072182 Function value and RMS = -10088.7417671187 0.0000230868 after 19 LBFGS steps Proposed step size: 0.0000214295 New energy: -10088.7417671625 LBFGS step = 0.000021429 Function value and RMS = -10088.7417671625 0.0000165143 after 20 LBFGS steps Proposed step size: 0.0000364979 New energy: -10088.7417672053 LBFGS step = 0.000036498 Function value and RMS = -10088.7417672053 0.0000141385 after 21 LBFGS steps Proposed step size: 0.0000379063 New energy: -10088.7417671457 LBFGS step = 0.000037906 Function value and RMS = -10088.7417671457 0.0000206852 after 22 LBFGS steps Proposed step size: 0.0000383765 New energy: -10088.7417671243 LBFGS step = 0.000038376 Function value and RMS = -10088.7417671243 0.0000160945 after 23 LBFGS steps Proposed step size: 0.0000627735 New energy: -10088.7417671857 LBFGS step = 0.000062773 Function value and RMS = -10088.7417671857 0.0000170766 after 24 LBFGS steps Proposed step size: 0.0001120631 New energy: -10088.7417670954 LBFGS step = 0.000112063 Function value and RMS = -10088.7417670954 0.0000314046 after 25 LBFGS steps Proposed step size: 0.0000119986 New energy: -10088.7417672267 LBFGS step = 0.000011999 Function value and RMS = -10088.7417672267 0.0000140429 after 26 LBFGS steps Proposed step size: 0.0000056877 New energy: -10088.7417671969 LBFGS step = 0.000005688 Function value and RMS = -10088.7417671969 0.0000128220 after 27 LBFGS steps Proposed step size: 0.0000319705 New energy: -10088.7417672323 LBFGS step = 0.000031971 Function value and RMS = -10088.7417672323 0.0000164250 after 28 LBFGS steps Proposed step size: 0.0000612905 New energy: -10088.7417671764 LBFGS step = 0.000061290 Function value and RMS = -10088.7417671764 0.0000263751 after 29 LBFGS steps Proposed step size: 0.0000861885 New energy: -10088.7417671802 LBFGS step = 0.000086188 Function value and RMS = -10088.7417671802 0.0000174828 after 30 LBFGS steps Proposed step size: 0.0000231232 New energy: -10088.7417671969 LBFGS step = 0.000023123 Function value and RMS = -10088.7417671969 0.0000120552 after 31 LBFGS steps Proposed step size: 0.0000371692 New energy: -10088.7417671476 LBFGS step = 0.000037169 Function value and RMS = -10088.7417671476 0.0000178817 after 32 LBFGS steps Proposed step size: 0.0000373075 New energy: -10088.7417671708 LBFGS step = 0.000037308 Function value and RMS = -10088.7417671708 0.0000213458 after 33 LBFGS steps Proposed step size: 0.0000248855 New energy: -10088.7417672062 LBFGS step = 0.000024885 Function value and RMS = -10088.7417672062 0.0000168549 after 34 LBFGS steps Proposed step size: 0.0000760923 New energy: -10088.7417672006 LBFGS step = 0.000076092 Function value and RMS = -10088.7417672006 0.0000220578 after 35 LBFGS steps Proposed step size: 0.0000472477 New energy: -10088.7417672062 LBFGS step = 0.000047248 Function value and RMS = -10088.7417672062 0.0000235521 after 36 LBFGS steps Proposed step size: 0.0000033834 New energy: -10088.7417672025 LBFGS step = 0.000003383 Function value and RMS = -10088.7417672025 0.0000157953 after 37 LBFGS steps Proposed step size: 0.0000464801 New energy: -10088.7417671559 LBFGS step = 0.000046480 Function value and RMS = -10088.7417671559 0.0000133962 after 38 LBFGS steps Proposed step size: 0.0000393558 New energy: -10088.7417672165 LBFGS step = 0.000039356 Function value and RMS = -10088.7417672165 0.0000152336 after 39 LBFGS steps Proposed step size: 0.0001168489 New energy: -10088.7417672118 LBFGS step = 0.000116849 Function value and RMS = -10088.7417672118 0.0000522025 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004892190 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000522 Beginning of optimization cycle 189. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.72532 -7.79820 -7.65244 -10088.741771062836 -10088.741771086119 -10088.741767211817 Predicted gradient component = 0.0000116415 Function value and RMS = -7.7982012677 0.0000829827 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0053778906 ,factor on device: 0.0053778906 ,G norm: 0.0053778906 Proposed step size: 0.0005377891 D,D2,D3,E+,E-,E = -7.72253 -7.79820 -7.64685 -10088.741771081463 -10088.741771064699 -10088.741767211817 Predicted gradient component = -0.0000083819 New energy: -7.7982012708 LBFGS step = 0.000002892 Function value and RMS = -7.7982012708 0.0000707408 after 1 LBFGS steps Eigenvalue % change = 0.000000041 Diagonal inverse Hessian elements = 0.0003385230 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798201 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798201 0.000000 0.500000 0.004718 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417672342 0.0000522025 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000133877 New energy: -10088.7417671429 LBFGS step = 0.000013388 Function value and RMS = -10088.7417671429 0.0000131004 after 1 LBFGS steps Proposed step size: 0.0000008441 New energy: -10088.7417672146 LBFGS step = 0.000000844 Function value and RMS = -10088.7417672146 0.0000104176 after 2 LBFGS steps Proposed step size: 0.0000259205 New energy: -10088.7417671755 LBFGS step = 0.000025920 Function value and RMS = -10088.7417671755 0.0000139938 after 3 LBFGS steps Proposed step size: 0.0000568698 New energy: -10088.7417672016 LBFGS step = 0.000056870 Function value and RMS = -10088.7417672016 0.0000264845 after 4 LBFGS steps Proposed step size: 0.0000504655 New energy: -10088.7417671578 LBFGS step = 0.000050465 Function value and RMS = -10088.7417671578 0.0000150228 after 5 LBFGS steps Proposed step size: 0.0000446498 New energy: -10088.7417671783 LBFGS step = 0.000044650 Function value and RMS = -10088.7417671783 0.0000117292 after 6 LBFGS steps Proposed step size: 0.0000519681 New energy: -10088.7417671392 LBFGS step = 0.000051968 Function value and RMS = -10088.7417671392 0.0000189199 after 7 LBFGS steps Proposed step size: 0.0000429456 New energy: -10088.7417671643 LBFGS step = 0.000042946 Function value and RMS = -10088.7417671643 0.0000183890 after 8 LBFGS steps Proposed step size: 0.0000250122 New energy: -10088.7417671327 LBFGS step = 0.000025012 Function value and RMS = -10088.7417671327 0.0000148160 after 9 LBFGS steps Proposed step size: 0.0000680735 New energy: -10088.7417672528 LBFGS step = 0.000068074 Function value and RMS = -10088.7417672528 0.0000293971 after 10 LBFGS steps Proposed step size: 0.0000228646 New energy: -10088.7417671215 LBFGS step = 0.000022865 Function value and RMS = -10088.7417671215 0.0000164291 after 11 LBFGS steps Proposed step size: 0.0000041917 New energy: -10088.7417671699 LBFGS step = 0.000004192 Function value and RMS = -10088.7417671699 0.0000130267 after 12 LBFGS steps Proposed step size: 0.0000549087 New energy: -10088.7417671653 LBFGS step = 0.000054909 Function value and RMS = -10088.7417671653 0.0000195713 after 13 LBFGS steps Proposed step size: 0.0000643338 New energy: -10088.7417671168 LBFGS step = 0.000064334 Function value and RMS = -10088.7417671168 0.0000271089 after 14 LBFGS steps Proposed step size: 0.0000081663 New energy: -10088.7417672174 LBFGS step = 0.000008166 Function value and RMS = -10088.7417672174 0.0000153852 after 15 LBFGS steps Proposed step size: 0.0000390410 New energy: -10088.7417671364 LBFGS step = 0.000039041 Function value and RMS = -10088.7417671364 0.0000117257 after 16 LBFGS steps Proposed step size: 0.0000359924 New energy: -10088.7417671718 LBFGS step = 0.000035992 Function value and RMS = -10088.7417671718 0.0000145828 after 17 LBFGS steps Proposed step size: 0.0000731561 New energy: -10088.7417672174 LBFGS step = 0.000073156 Function value and RMS = -10088.7417672174 0.0000229996 after 18 LBFGS steps Proposed step size: 0.0001196958 New energy: -10088.7417672193 LBFGS step = 0.000119696 Function value and RMS = -10088.7417672193 0.0000328893 after 19 LBFGS steps Proposed step size: 0.0000333437 New energy: -10088.7417671923 LBFGS step = 0.000033344 Function value and RMS = -10088.7417671923 0.0000113653 after 20 LBFGS steps Proposed step size: 0.0000076937 New energy: -10088.7417671857 LBFGS step = 0.000007694 Function value and RMS = -10088.7417671857 0.0000115569 after 21 LBFGS steps Proposed step size: 0.0000163737 New energy: -10088.7417671457 LBFGS step = 0.000016374 Function value and RMS = -10088.7417671457 0.0000151229 after 22 LBFGS steps Proposed step size: 0.0000599000 New energy: -10088.7417672630 LBFGS step = 0.000059900 Function value and RMS = -10088.7417672630 0.0000289063 after 23 LBFGS steps Proposed step size: 0.0000787320 New energy: -10088.7417671857 LBFGS step = 0.000078732 Function value and RMS = -10088.7417671857 0.0000161592 after 24 LBFGS steps Proposed step size: 0.0000371521 New energy: -10088.7417672081 LBFGS step = 0.000037152 Function value and RMS = -10088.7417672081 0.0000118540 after 25 LBFGS steps Proposed step size: 0.0000710253 New energy: -10088.7417671615 LBFGS step = 0.000071025 Function value and RMS = -10088.7417671615 0.0000180616 after 26 LBFGS steps Proposed step size: 0.0000520577 New energy: -10088.7417671904 LBFGS step = 0.000052058 Function value and RMS = -10088.7417671904 0.0000253418 after 27 LBFGS steps Proposed step size: 0.0000166804 New energy: -10088.7417672286 LBFGS step = 0.000016680 Function value and RMS = -10088.7417672286 0.0000173518 after 28 LBFGS steps Proposed step size: 0.0000394621 New energy: -10088.7417672127 LBFGS step = 0.000039462 Function value and RMS = -10088.7417672127 0.0000138189 after 29 LBFGS steps Proposed step size: 0.0000228025 New energy: -10088.7417672090 LBFGS step = 0.000022803 Function value and RMS = -10088.7417672090 0.0000177169 after 30 LBFGS steps Proposed step size: 0.0000518226 New energy: -10088.7417672146 LBFGS step = 0.000051823 Function value and RMS = -10088.7417672146 0.0000171374 after 31 LBFGS steps Proposed step size: 0.0001152835 New energy: -10088.7417672183 LBFGS step = 0.000115284 Function value and RMS = -10088.7417672183 0.0000520757 after 32 LBFGS steps Proposed step size: 0.0000255794 New energy: -10088.7417671569 LBFGS step = 0.000025579 Function value and RMS = -10088.7417671569 0.0000149175 after 33 LBFGS steps Proposed step size: 0.0000114579 New energy: -10088.7417672258 LBFGS step = 0.000011458 Function value and RMS = -10088.7417672258 0.0000105710 after 34 LBFGS steps Proposed step size: 0.0000388643 New energy: -10088.7417672640 LBFGS step = 0.000038864 Function value and RMS = -10088.7417672640 0.0000137771 after 35 LBFGS steps Proposed step size: 0.0000571462 New energy: -10088.7417671895 LBFGS step = 0.000057146 Function value and RMS = -10088.7417671895 0.0000199989 after 36 LBFGS steps Proposed step size: 0.0001124523 New energy: -10088.7417672351 LBFGS step = 0.000112452 Function value and RMS = -10088.7417672351 0.0000227014 after 37 LBFGS steps Proposed step size: 0.0000118180 New energy: -10088.7417672295 LBFGS step = 0.000011818 Function value and RMS = -10088.7417672295 0.0000123459 after 38 LBFGS steps Proposed step size: 0.0000110858 New energy: -10088.7417672481 LBFGS step = 0.000011086 Function value and RMS = -10088.7417672481 0.0000141948 after 39 LBFGS steps Proposed step size: 0.0000329965 New energy: -10088.7417672100 LBFGS step = 0.000032996 Function value and RMS = -10088.7417672100 0.0000183292 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010867430 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000183 Beginning of optimization cycle 190. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78399 -7.79825 -7.76974 -10088.741771107540 -10088.741771096364 -10088.741767209955 Predicted gradient component = -0.0000055879 Function value and RMS = -7.7982469047 0.0000991776 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0064274452 ,factor on device: 0.0064274452 ,G norm: 0.0064274452 Proposed step size: 0.0006427445 D,D2,D3,E+,E-,E = -7.81287 -7.79825 -7.82748 -10088.741771113127 -10088.741771119647 -10088.741767209955 Predicted gradient component = 0.0000032596 New energy: -7.7982469177 LBFGS step = 0.000004131 Function value and RMS = -7.7982469177 0.0001664563 after 1 LBFGS steps Eigenvalue % change = 0.000000168 Diagonal inverse Hessian elements = 0.0002150253 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798247 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798247 0.000000 0.500000 0.000264 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417671867 0.0000183292 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000821623 New energy: -10088.7417672183 LBFGS step = 0.000082162 Function value and RMS = -10088.7417672183 0.0000241752 after 1 LBFGS steps Proposed step size: 0.0000360731 New energy: -10088.7417672984 LBFGS step = 0.000036073 Function value and RMS = -10088.7417672984 0.0000134301 after 2 LBFGS steps Proposed step size: 0.0000354941 New energy: -10088.7417672379 LBFGS step = 0.000035494 Function value and RMS = -10088.7417672379 0.0000136752 after 3 LBFGS steps Proposed step size: 0.0000405345 New energy: -10088.7417672081 LBFGS step = 0.000040535 Function value and RMS = -10088.7417672081 0.0000170477 after 4 LBFGS steps Proposed step size: 0.0000919886 New energy: -10088.7417673403 LBFGS step = 0.000091989 Function value and RMS = -10088.7417673403 0.0000308291 after 5 LBFGS steps Proposed step size: 0.0000225555 New energy: -10088.7417671913 LBFGS step = 0.000022555 Function value and RMS = -10088.7417671913 0.0000148725 after 6 LBFGS steps Proposed step size: 0.0000110333 New energy: -10088.7417671829 LBFGS step = 0.000011033 Function value and RMS = -10088.7417671829 0.0000133262 after 7 LBFGS steps Proposed step size: 0.0000269311 New energy: -10088.7417672686 LBFGS step = 0.000026931 Function value and RMS = -10088.7417672686 0.0000157703 after 8 LBFGS steps Proposed step size: 0.0000770003 New energy: -10088.7417672481 LBFGS step = 0.000077000 Function value and RMS = -10088.7417672481 0.0000357233 after 9 LBFGS steps Proposed step size: 0.0000381325 New energy: -10088.7417671792 LBFGS step = 0.000038133 Function value and RMS = -10088.7417671792 0.0000160038 after 10 LBFGS steps Proposed step size: 0.0000372072 New energy: -10088.7417671764 LBFGS step = 0.000037207 Function value and RMS = -10088.7417671764 0.0000128408 after 11 LBFGS steps Proposed step size: 0.0000456548 New energy: -10088.7417672602 LBFGS step = 0.000045655 Function value and RMS = -10088.7417672602 0.0000153128 after 12 LBFGS steps Proposed step size: 0.0000698846 New energy: -10088.7417671951 LBFGS step = 0.000069885 Function value and RMS = -10088.7417671951 0.0000230822 after 13 LBFGS steps Proposed step size: 0.0000960912 New energy: -10088.7417672630 LBFGS step = 0.000096091 Function value and RMS = -10088.7417672630 0.0000209189 after 14 LBFGS steps Proposed step size: 0.0000091647 New energy: -10088.7417672221 LBFGS step = 0.000009165 Function value and RMS = -10088.7417672221 0.0000133290 after 15 LBFGS steps Proposed step size: 0.0000128829 New energy: -10088.7417672295 LBFGS step = 0.000012883 Function value and RMS = -10088.7417672295 0.0000160740 after 16 LBFGS steps Proposed step size: 0.0000374497 New energy: -10088.7417672323 LBFGS step = 0.000037450 Function value and RMS = -10088.7417672323 0.0000207678 after 17 LBFGS steps Proposed step size: 0.0000744240 New energy: -10088.7417671783 LBFGS step = 0.000074424 Function value and RMS = -10088.7417671783 0.0000156236 after 18 LBFGS steps Proposed step size: 0.0000955501 New energy: -10088.7417671802 LBFGS step = 0.000095550 Function value and RMS = -10088.7417671802 0.0000317591 after 19 LBFGS steps Proposed step size: 0.0000400050 New energy: -10088.7417671811 LBFGS step = 0.000040005 Function value and RMS = -10088.7417671811 0.0000150485 after 20 LBFGS steps Proposed step size: 0.0000188158 New energy: -10088.7417672370 LBFGS step = 0.000018816 Function value and RMS = -10088.7417672370 0.0000143330 after 21 LBFGS steps Proposed step size: 0.0000438451 New energy: -10088.7417672593 LBFGS step = 0.000043845 Function value and RMS = -10088.7417672593 0.0000171341 after 22 LBFGS steps Proposed step size: 0.0000788680 New energy: -10088.7417673040 LBFGS step = 0.000078868 Function value and RMS = -10088.7417673040 0.0000329021 after 23 LBFGS steps Proposed step size: 0.0000590386 New energy: -10088.7417672165 LBFGS step = 0.000059039 Function value and RMS = -10088.7417672165 0.0000164036 after 24 LBFGS steps Proposed step size: 0.0000369667 New energy: -10088.7417672770 LBFGS step = 0.000036967 Function value and RMS = -10088.7417672770 0.0000132964 after 25 LBFGS steps Proposed step size: 0.0000554567 New energy: -10088.7417672398 LBFGS step = 0.000055457 Function value and RMS = -10088.7417672398 0.0000190636 after 26 LBFGS steps Proposed step size: 0.0000770292 New energy: -10088.7417672351 LBFGS step = 0.000077029 Function value and RMS = -10088.7417672351 0.0000295261 after 27 LBFGS steps Proposed step size: 0.0000303526 New energy: -10088.7417672668 LBFGS step = 0.000030353 Function value and RMS = -10088.7417672668 0.0000173242 after 28 LBFGS steps Proposed step size: 0.0000545266 New energy: -10088.7417672286 LBFGS step = 0.000054527 Function value and RMS = -10088.7417672286 0.0000152735 after 29 LBFGS steps Proposed step size: 0.0000430284 New energy: -10088.7417672696 LBFGS step = 0.000043028 Function value and RMS = -10088.7417672696 0.0000186994 after 30 LBFGS steps Proposed step size: 0.0001090939 New energy: -10088.7417672593 LBFGS step = 0.000109094 Function value and RMS = -10088.7417672593 0.0000283518 after 31 LBFGS steps Proposed step size: 0.0000341081 New energy: -10088.7417672696 LBFGS step = 0.000034108 Function value and RMS = -10088.7417672696 0.0000161204 after 32 LBFGS steps Proposed step size: 0.0000203302 New energy: -10088.7417672258 LBFGS step = 0.000020330 Function value and RMS = -10088.7417672258 0.0000161499 after 33 LBFGS steps Proposed step size: 0.0000462474 New energy: -10088.7417672928 LBFGS step = 0.000046247 Function value and RMS = -10088.7417672928 0.0000200422 after 34 LBFGS steps Proposed step size: 0.0001034623 New energy: -10088.7417672276 LBFGS step = 0.000103462 Function value and RMS = -10088.7417672276 0.0000388959 after 35 LBFGS steps Proposed step size: 0.0000299992 New energy: -10088.7417673096 LBFGS step = 0.000029999 Function value and RMS = -10088.7417673096 0.0000172922 after 36 LBFGS steps Proposed step size: 0.0000408853 New energy: -10088.7417673087 LBFGS step = 0.000040885 Function value and RMS = -10088.7417673087 0.0000144960 after 37 LBFGS steps Proposed step size: 0.0000486249 New energy: -10088.7417672249 LBFGS step = 0.000048625 Function value and RMS = -10088.7417672249 0.0000172765 after 38 LBFGS steps Proposed step size: 0.0000923081 New energy: -10088.7417672146 LBFGS step = 0.000092308 Function value and RMS = -10088.7417672146 0.0000239137 after 39 LBFGS steps Proposed step size: 0.0001596151 New energy: -10088.7417672407 LBFGS step = 0.000159615 Function value and RMS = -10088.7417672407 0.0000384898 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005770979 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000385 Beginning of optimization cycle 191. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80262 -7.79828 -7.80696 -10088.741771155037 -10088.741771128960 -10088.741767240688 Predicted gradient component = -0.0000130385 Function value and RMS = -7.7982797218 0.0001295235 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0083940825 ,factor on device: 0.0083940825 ,G norm: 0.0083940825 Proposed step size: 0.0008394082 D,D2,D3,E+,E-,E = -7.81473 -7.79828 -7.83118 -10088.741771144792 -10088.741771151312 -10088.741767240688 Predicted gradient component = 0.0000032596 New energy: -7.7982796945 LBFGS step = 0.000007046 Function value and RMS = -7.7982796945 0.0004224208 after 1 LBFGS steps Eigenvalue % change = 0.000000349 Proposed step size: 0.000004766 D,D2,D3,E+,E-,E = -7.78958 -7.79828 -7.78088 -10088.741771143861 -10088.741771127097 -10088.741767240688 Predicted gradient component = -0.0000083819 New energy: -7.7982797464 LBFGS step = 0.000004766 Function value and RMS = -7.7982797464 0.0000583030 after 2 LBFGS steps Eigenvalue % change = 0.000000666 Diagonal inverse Hessian elements = 0.0001739085 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798280 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798280 0.000000 0.500000 0.000598 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417672304 0.0000384898 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000205760 New energy: -10088.7417672006 LBFGS step = 0.000020576 Function value and RMS = -10088.7417672006 0.0000144322 after 1 LBFGS steps Proposed step size: 0.0000080892 New energy: -10088.7417672295 LBFGS step = 0.000008089 Function value and RMS = -10088.7417672295 0.0000147952 after 2 LBFGS steps Proposed step size: 0.0000296985 New energy: -10088.7417672109 LBFGS step = 0.000029699 Function value and RMS = -10088.7417672109 0.0000189483 after 3 LBFGS steps Proposed step size: 0.0000863016 New energy: -10088.7417672426 LBFGS step = 0.000086302 Function value and RMS = -10088.7417672426 0.0000406592 after 4 LBFGS steps Proposed step size: 0.0000702513 New energy: -10088.7417673003 LBFGS step = 0.000070251 Function value and RMS = -10088.7417673003 0.0000175808 after 5 LBFGS steps Proposed step size: 0.0000605002 New energy: -10088.7417672444 LBFGS step = 0.000060500 Function value and RMS = -10088.7417672444 0.0000140751 after 6 LBFGS steps Proposed step size: 0.0000684246 New energy: -10088.7417673031 LBFGS step = 0.000068425 Function value and RMS = -10088.7417673031 0.0000176253 after 7 LBFGS steps Proposed step size: 0.0000950845 New energy: -10088.7417672295 LBFGS step = 0.000095084 Function value and RMS = -10088.7417672295 0.0000330459 after 8 LBFGS steps Proposed step size: 0.0000324184 New energy: -10088.7417672537 LBFGS step = 0.000032418 Function value and RMS = -10088.7417672537 0.0000171650 after 9 LBFGS steps Proposed step size: 0.0000095544 New energy: -10088.7417672323 LBFGS step = 0.000009554 Function value and RMS = -10088.7417672323 0.0000138473 after 10 LBFGS steps Proposed step size: 0.0000205970 New energy: -10088.7417673254 LBFGS step = 0.000020597 Function value and RMS = -10088.7417673254 0.0000175286 after 11 LBFGS steps Proposed step size: 0.0000649740 New energy: -10088.7417672463 LBFGS step = 0.000064974 Function value and RMS = -10088.7417672463 0.0000308960 after 12 LBFGS steps Proposed step size: 0.0000689381 New energy: -10088.7417672798 LBFGS step = 0.000068938 Function value and RMS = -10088.7417672798 0.0000191560 after 13 LBFGS steps Proposed step size: 0.0000662879 New energy: -10088.7417672155 LBFGS step = 0.000066288 Function value and RMS = -10088.7417672155 0.0000151801 after 14 LBFGS steps Proposed step size: 0.0000829229 New energy: -10088.7417672779 LBFGS step = 0.000082923 Function value and RMS = -10088.7417672779 0.0000206226 after 15 LBFGS steps Proposed step size: 0.0000856000 New energy: -10088.7417672640 LBFGS step = 0.000085600 Function value and RMS = -10088.7417672640 0.0000262988 after 16 LBFGS steps Proposed step size: 0.0000323638 New energy: -10088.7417672528 LBFGS step = 0.000032364 Function value and RMS = -10088.7417672528 0.0000186430 after 17 LBFGS steps Proposed step size: 0.0000483134 New energy: -10088.7417673022 LBFGS step = 0.000048313 Function value and RMS = -10088.7417673022 0.0000192172 after 18 LBFGS steps Proposed step size: 0.0000328520 New energy: -10088.7417672519 LBFGS step = 0.000032852 Function value and RMS = -10088.7417672519 0.0000221889 after 19 LBFGS steps Proposed step size: 0.0000307304 New energy: -10088.7417672276 LBFGS step = 0.000030730 Function value and RMS = -10088.7417672276 0.0000190630 after 20 LBFGS steps Proposed step size: 0.0001281581 New energy: -10088.7417672006 LBFGS step = 0.000128158 Function value and RMS = -10088.7417672006 0.0000333270 after 21 LBFGS steps Proposed step size: 0.0000713455 New energy: -10088.7417672956 LBFGS step = 0.000071345 Function value and RMS = -10088.7417672956 0.0000234807 after 22 LBFGS steps Proposed step size: 0.0000040674 New energy: -10088.7417672947 LBFGS step = 0.000004067 Function value and RMS = -10088.7417672947 0.0000153817 after 23 LBFGS steps Proposed step size: 0.0000298648 New energy: -10088.7417672351 LBFGS step = 0.000029865 Function value and RMS = -10088.7417672351 0.0000129625 after 24 LBFGS steps Proposed step size: 0.0000575937 New energy: -10088.7417672239 LBFGS step = 0.000057594 Function value and RMS = -10088.7417672239 0.0000197678 after 25 LBFGS steps Proposed step size: 0.0001067499 New energy: -10088.7417672984 LBFGS step = 0.000106750 Function value and RMS = -10088.7417672984 0.0000228206 after 26 LBFGS steps Proposed step size: 0.0000482038 New energy: -10088.7417673003 LBFGS step = 0.000048204 Function value and RMS = -10088.7417673003 0.0000148704 after 27 LBFGS steps Proposed step size: 0.0000497718 New energy: -10088.7417672835 LBFGS step = 0.000049772 Function value and RMS = -10088.7417672835 0.0000153523 after 28 LBFGS steps Proposed step size: 0.0000504411 New energy: -10088.7417672873 LBFGS step = 0.000050441 Function value and RMS = -10088.7417672873 0.0000207720 after 29 LBFGS steps Proposed step size: 0.0000778627 New energy: -10088.7417672994 LBFGS step = 0.000077863 Function value and RMS = -10088.7417672994 0.0000209648 after 30 LBFGS steps Proposed step size: 0.0000618820 New energy: -10088.7417672724 LBFGS step = 0.000061882 Function value and RMS = -10088.7417672724 0.0000172383 after 31 LBFGS steps Proposed step size: 0.0000532945 New energy: -10088.7417672491 LBFGS step = 0.000053294 Function value and RMS = -10088.7417672491 0.0000167865 after 32 LBFGS steps Proposed step size: 0.0000722575 New energy: -10088.7417672044 LBFGS step = 0.000072258 Function value and RMS = -10088.7417672044 0.0000233419 after 33 LBFGS steps Proposed step size: 0.0001038129 New energy: -10088.7417672863 LBFGS step = 0.000103813 Function value and RMS = -10088.7417672863 0.0000211353 after 34 LBFGS steps Proposed step size: 0.0000445054 New energy: -10088.7417672472 LBFGS step = 0.000044505 Function value and RMS = -10088.7417672472 0.0000150168 after 35 LBFGS steps Proposed step size: 0.0000586108 New energy: -10088.7417673236 LBFGS step = 0.000058611 Function value and RMS = -10088.7417673236 0.0000179206 after 36 LBFGS steps Proposed step size: 0.0000658205 New energy: -10088.7417673217 LBFGS step = 0.000065820 Function value and RMS = -10088.7417673217 0.0000248177 after 37 LBFGS steps Proposed step size: 0.0000411398 New energy: -10088.7417673450 LBFGS step = 0.000041140 Function value and RMS = -10088.7417673450 0.0000174862 after 38 LBFGS steps Proposed step size: 0.0000730906 New energy: -10088.7417672696 LBFGS step = 0.000073091 Function value and RMS = -10088.7417672696 0.0000208804 after 39 LBFGS steps Proposed step size: 0.0000398883 New energy: -10088.7417672705 LBFGS step = 0.000039888 Function value and RMS = -10088.7417672705 0.0000202511 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004093247 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000203 Beginning of optimization cycle 192. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86129 -7.79827 -7.92432 -10088.741771182045 -10088.741771220230 -10088.741767270491 Predicted gradient component = 0.0000190921 Function value and RMS = -7.7982678576 0.0000845353 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0054785125 ,factor on device: 0.0054785125 ,G norm: 0.0054785125 Proposed step size: 0.0005478512 D,D2,D3,E+,E-,E = -7.85477 -7.79827 -7.91128 -10088.741771188565 -10088.741771207191 -10088.741767270491 Predicted gradient component = 0.0000093132 New energy: -7.7982678546 LBFGS step = 0.000003001 Function value and RMS = -7.7982678546 0.0001106932 after 1 LBFGS steps Eigenvalue % change = 0.000000039 Diagonal inverse Hessian elements = 0.0002211896 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798268 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798268 -0.000000 0.500000 0.003073 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417672602 0.0000202511 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000207757 New energy: -10088.7417672360 LBFGS step = 0.000020776 Function value and RMS = -10088.7417672360 0.0000176306 after 1 LBFGS steps Proposed step size: 0.0001068645 New energy: -10088.7417673003 LBFGS step = 0.000106864 Function value and RMS = -10088.7417673003 0.0000314215 after 2 LBFGS steps Proposed step size: 0.0000472969 New energy: -10088.7417672491 LBFGS step = 0.000047297 Function value and RMS = -10088.7417672491 0.0000253021 after 3 LBFGS steps Proposed step size: 0.0000025334 New energy: -10088.7417672044 LBFGS step = 0.000002533 Function value and RMS = -10088.7417672044 0.0000171445 after 4 LBFGS steps Proposed step size: 0.0000434572 New energy: -10088.7417673012 LBFGS step = 0.000043457 Function value and RMS = -10088.7417673012 0.0000134939 after 5 LBFGS steps Proposed step size: 0.0000588123 New energy: -10088.7417673552 LBFGS step = 0.000058812 Function value and RMS = -10088.7417673552 0.0000183024 after 6 LBFGS steps Proposed step size: 0.0001421353 New energy: -10088.7417673385 LBFGS step = 0.000142135 Function value and RMS = -10088.7417673385 0.0000323126 after 7 LBFGS steps Proposed step size: 0.0000465067 New energy: -10088.7417672649 LBFGS step = 0.000046507 Function value and RMS = -10088.7417672649 0.0000168635 after 8 LBFGS steps Proposed step size: 0.0000172285 New energy: -10088.7417672966 LBFGS step = 0.000017228 Function value and RMS = -10088.7417672966 0.0000154182 after 9 LBFGS steps Proposed step size: 0.0000533444 New energy: -10088.7417673608 LBFGS step = 0.000053344 Function value and RMS = -10088.7417673608 0.0000177719 after 10 LBFGS steps Proposed step size: 0.0001020610 New energy: -10088.7417673087 LBFGS step = 0.000102061 Function value and RMS = -10088.7417673087 0.0000478548 after 11 LBFGS steps Proposed step size: 0.0000140275 New energy: -10088.7417673506 LBFGS step = 0.000014028 Function value and RMS = -10088.7417673506 0.0000180353 after 12 LBFGS steps Proposed step size: 0.0000254897 New energy: -10088.7417673413 LBFGS step = 0.000025490 Function value and RMS = -10088.7417673413 0.0000127194 after 13 LBFGS steps Proposed step size: 0.0000483868 New energy: -10088.7417672873 LBFGS step = 0.000048387 Function value and RMS = -10088.7417672873 0.0000170267 after 14 LBFGS steps Proposed step size: 0.0000665416 New energy: -10088.7417673236 LBFGS step = 0.000066542 Function value and RMS = -10088.7417673236 0.0000193669 after 15 LBFGS steps Proposed step size: 0.0001846355 New energy: -10088.7417672388 LBFGS step = 0.000184635 Function value and RMS = -10088.7417672388 0.0000685839 after 16 LBFGS steps Proposed step size: 0.0000324763 New energy: -10088.7417672556 LBFGS step = 0.000032476 Function value and RMS = -10088.7417672556 0.0000148211 after 17 LBFGS steps Proposed step size: 0.0000033765 New energy: -10088.7417673189 LBFGS step = 0.000003377 Function value and RMS = -10088.7417673189 0.0000121049 after 18 LBFGS steps Proposed step size: 0.0000420614 New energy: -10088.7417673245 LBFGS step = 0.000042061 Function value and RMS = -10088.7417673245 0.0000166381 after 19 LBFGS steps Proposed step size: 0.0000752490 New energy: -10088.7417672491 LBFGS step = 0.000075249 Function value and RMS = -10088.7417672491 0.0000247550 after 20 LBFGS steps Proposed step size: 0.0001591065 New energy: -10088.7417673478 LBFGS step = 0.000159107 Function value and RMS = -10088.7417673478 0.0000267144 after 21 LBFGS steps Proposed step size: 0.0000404021 New energy: -10088.7417673608 LBFGS step = 0.000040402 Function value and RMS = -10088.7417673608 0.0000153111 after 22 LBFGS steps Proposed step size: 0.0000413872 New energy: -10088.7417673087 LBFGS step = 0.000041387 Function value and RMS = -10088.7417673087 0.0000177088 after 23 LBFGS steps Proposed step size: 0.0000523554 New energy: -10088.7417673571 LBFGS step = 0.000052355 Function value and RMS = -10088.7417673571 0.0000216476 after 24 LBFGS steps Proposed step size: 0.0001341640 New energy: -10088.7417672770 LBFGS step = 0.000134164 Function value and RMS = -10088.7417672770 0.0000293889 after 25 LBFGS steps Proposed step size: 0.0000373899 New energy: -10088.7417673590 LBFGS step = 0.000037390 Function value and RMS = -10088.7417673590 0.0000169243 after 26 LBFGS steps Proposed step size: 0.0000327519 New energy: -10088.7417672463 LBFGS step = 0.000032752 Function value and RMS = -10088.7417672463 0.0000175773 after 27 LBFGS steps Proposed step size: 0.0000603875 New energy: -10088.7417673124 LBFGS step = 0.000060387 Function value and RMS = -10088.7417673124 0.0000209269 after 28 LBFGS steps Proposed step size: 0.0001343616 New energy: -10088.7417673189 LBFGS step = 0.000134362 Function value and RMS = -10088.7417673189 0.0000438001 after 29 LBFGS steps Proposed step size: 0.0000263908 New energy: -10088.7417673217 LBFGS step = 0.000026391 Function value and RMS = -10088.7417673217 0.0000171748 after 30 LBFGS steps Proposed step size: 0.0000301723 New energy: -10088.7417672956 LBFGS step = 0.000030172 Function value and RMS = -10088.7417672956 0.0000144436 after 31 LBFGS steps Proposed step size: 0.0000490181 New energy: -10088.7417673646 LBFGS step = 0.000049018 Function value and RMS = -10088.7417673646 0.0000179653 after 32 LBFGS steps Proposed step size: 0.0000867685 New energy: -10088.7417673059 LBFGS step = 0.000086769 Function value and RMS = -10088.7417673059 0.0000214706 after 33 LBFGS steps Proposed step size: 0.0001820567 New energy: -10088.7417673888 LBFGS step = 0.000182057 Function value and RMS = -10088.7417673888 0.0000586556 after 34 LBFGS steps Proposed step size: 0.0000406499 New energy: -10088.7417673822 LBFGS step = 0.000040650 Function value and RMS = -10088.7417673822 0.0000138007 after 35 LBFGS steps Proposed step size: 0.0000041140 New energy: -10088.7417673096 LBFGS step = 0.000004114 Function value and RMS = -10088.7417673096 0.0000119246 after 36 LBFGS steps Proposed step size: 0.0000333714 New energy: -10088.7417672696 LBFGS step = 0.000033371 Function value and RMS = -10088.7417672696 0.0000169137 after 37 LBFGS steps Proposed step size: 0.0000710038 New energy: -10088.7417672984 LBFGS step = 0.000071004 Function value and RMS = -10088.7417672984 0.0000242861 after 38 LBFGS steps Proposed step size: 0.0001434613 New energy: -10088.7417672919 LBFGS step = 0.000143461 Function value and RMS = -10088.7417672919 0.0000236958 after 39 LBFGS steps Proposed step size: 0.0000508113 New energy: -10088.7417673506 LBFGS step = 0.000050811 Function value and RMS = -10088.7417673506 0.0000147175 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004885099 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000147 Beginning of optimization cycle 193. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77561 -7.79828 -7.75294 -10088.741771209985 -10088.741771266796 -10088.741767350584 Predicted gradient component = 0.0000284053 Function value and RMS = -7.7982794241 0.0001811112 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0117373471 ,factor on device: 0.0117373471 ,G norm: 0.0117373471 Proposed step size: 0.0011737347 D,D2,D3,E+,E-,E = -7.78493 -7.79828 -7.77157 -10088.741771223955 -10088.741771262139 -10088.741767350584 Predicted gradient component = 0.0000190921 New energy: -7.7982791657 LBFGS step = 0.000013777 Function value and RMS = -7.7982791657 0.0007845365 after 1 LBFGS steps Eigenvalue % change = 0.000003313 Proposed step size: 0.000010830 D,D2,D3,E+,E-,E = -7.81007 -7.79828 -7.82186 -10088.741771223024 -10088.741771288216 -10088.741767350584 Predicted gradient component = 0.0000325963 New energy: -7.7982794370 LBFGS step = 0.000010830 Function value and RMS = -7.7982794370 0.0000500077 after 2 LBFGS steps Eigenvalue % change = 0.000003478 Diagonal inverse Hessian elements = 0.0002104594 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798279 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798279 -0.000000 0.500000 0.000992 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417673524 0.0000147175 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000612893 New energy: -10088.7417673236 LBFGS step = 0.000061289 Function value and RMS = -10088.7417673236 0.0000184327 after 1 LBFGS steps Proposed step size: 0.0000552942 New energy: -10088.7417673236 LBFGS step = 0.000055294 Function value and RMS = -10088.7417673236 0.0000215296 after 2 LBFGS steps Proposed step size: 0.0001106989 New energy: -10088.7417673329 LBFGS step = 0.000110699 Function value and RMS = -10088.7417673329 0.0000190533 after 3 LBFGS steps Proposed step size: 0.0001038880 New energy: -10088.7417673552 LBFGS step = 0.000103888 Function value and RMS = -10088.7417673552 0.0000381762 after 4 LBFGS steps Proposed step size: 0.0000246908 New energy: -10088.7417673627 LBFGS step = 0.000024691 Function value and RMS = -10088.7417673627 0.0000163193 after 5 LBFGS steps Proposed step size: 0.0000185177 New energy: -10088.7417673031 LBFGS step = 0.000018518 Function value and RMS = -10088.7417673031 0.0000150634 after 6 LBFGS steps Proposed step size: 0.0000550256 New energy: -10088.7417673199 LBFGS step = 0.000055026 Function value and RMS = -10088.7417673199 0.0000182041 after 7 LBFGS steps Proposed step size: 0.0001262015 New energy: -10088.7417673850 LBFGS step = 0.000126201 Function value and RMS = -10088.7417673850 0.0000353269 after 8 LBFGS steps Proposed step size: 0.0001014866 New energy: -10088.7417673841 LBFGS step = 0.000101487 Function value and RMS = -10088.7417673841 0.0000173322 after 9 LBFGS steps Proposed step size: 0.0000488253 New energy: -10088.7417673506 LBFGS step = 0.000048825 Function value and RMS = -10088.7417673506 0.0000137711 after 10 LBFGS steps Proposed step size: 0.0000761515 New energy: -10088.7417674391 LBFGS step = 0.000076151 Function value and RMS = -10088.7417674391 0.0000213644 after 11 LBFGS steps Proposed step size: 0.0000776820 New energy: -10088.7417673664 LBFGS step = 0.000077682 Function value and RMS = -10088.7417673664 0.0000283488 after 12 LBFGS steps Proposed step size: 0.0000289169 New energy: -10088.7417673413 LBFGS step = 0.000028917 Function value and RMS = -10088.7417673413 0.0000184722 after 13 LBFGS steps Proposed step size: 0.0000714884 New energy: -10088.7417673906 LBFGS step = 0.000071488 Function value and RMS = -10088.7417673906 0.0000162575 after 14 LBFGS steps Proposed step size: 0.0000553305 New energy: -10088.7417672742 LBFGS step = 0.000055331 Function value and RMS = -10088.7417672742 0.0000218681 after 15 LBFGS steps Proposed step size: 0.0000845932 New energy: -10088.7417673673 LBFGS step = 0.000084593 Function value and RMS = -10088.7417673673 0.0000188854 after 16 LBFGS steps Proposed step size: 0.0001600322 New energy: -10088.7417673031 LBFGS step = 0.000160032 Function value and RMS = -10088.7417673031 0.0000420553 after 17 LBFGS steps Proposed step size: 0.0000564007 New energy: -10088.7417672910 LBFGS step = 0.000056401 Function value and RMS = -10088.7417672910 0.0000159660 after 18 LBFGS steps Proposed step size: 0.0000055660 New energy: -10088.7417672928 LBFGS step = 0.000005566 Function value and RMS = -10088.7417672928 0.0000151363 after 19 LBFGS steps Proposed step size: 0.0000520533 New energy: -10088.7417674065 LBFGS step = 0.000052053 Function value and RMS = -10088.7417674065 0.0000195551 after 20 LBFGS steps Proposed step size: 0.0001346968 New energy: -10088.7417674763 LBFGS step = 0.000134697 Function value and RMS = -10088.7417674763 0.0000592276 after 21 LBFGS steps Proposed step size: 0.0000013058 New energy: -10088.7417674018 LBFGS step = 0.000001306 Function value and RMS = -10088.7417674018 0.0000184231 after 22 LBFGS steps Proposed step size: 0.0000350803 New energy: -10088.7417672956 LBFGS step = 0.000035080 Function value and RMS = -10088.7417672956 0.0000127087 after 23 LBFGS steps Proposed step size: 0.0000882142 New energy: -10088.7417673506 LBFGS step = 0.000088214 Function value and RMS = -10088.7417673506 0.0000169294 after 24 LBFGS steps Proposed step size: 0.0000870599 New energy: -10088.7417673375 LBFGS step = 0.000087060 Function value and RMS = -10088.7417673375 0.0000180887 after 25 LBFGS steps Proposed step size: 0.0002345271 New energy: -10088.7417673664 LBFGS step = 0.000234527 Function value and RMS = -10088.7417673664 0.0000777096 after 26 LBFGS steps Proposed step size: 0.0000338919 New energy: -10088.7417673664 LBFGS step = 0.000033892 Function value and RMS = -10088.7417673664 0.0000167349 after 27 LBFGS steps Proposed step size: 0.0000123845 New energy: -10088.7417673813 LBFGS step = 0.000012384 Function value and RMS = -10088.7417673813 0.0000116631 after 28 LBFGS steps Proposed step size: 0.0000331608 New energy: -10088.7417674121 LBFGS step = 0.000033161 Function value and RMS = -10088.7417674121 0.0000155494 after 29 LBFGS steps Proposed step size: 0.0000732117 New energy: -10088.7417673841 LBFGS step = 0.000073212 Function value and RMS = -10088.7417673841 0.0000229783 after 30 LBFGS steps Proposed step size: 0.0001615547 New energy: -10088.7417673450 LBFGS step = 0.000161555 Function value and RMS = -10088.7417673450 0.0000225944 after 31 LBFGS steps Proposed step size: 0.0000504147 New energy: -10088.7417673822 LBFGS step = 0.000050415 Function value and RMS = -10088.7417673822 0.0000149223 after 32 LBFGS steps Proposed step size: 0.0000571693 New energy: -10088.7417673897 LBFGS step = 0.000057169 Function value and RMS = -10088.7417673897 0.0000174129 after 33 LBFGS steps Proposed step size: 0.0000640353 New energy: -10088.7417673739 LBFGS step = 0.000064035 Function value and RMS = -10088.7417673739 0.0000239788 after 34 LBFGS steps Proposed step size: 0.0000612594 New energy: -10088.7417674111 LBFGS step = 0.000061259 Function value and RMS = -10088.7417674111 0.0000153325 after 35 LBFGS steps Proposed step size: 0.0000629994 New energy: -10088.7417673822 LBFGS step = 0.000062999 Function value and RMS = -10088.7417673822 0.0000168448 after 36 LBFGS steps Proposed step size: 0.0000665984 New energy: -10088.7417673972 LBFGS step = 0.000066598 Function value and RMS = -10088.7417673972 0.0000224260 after 37 LBFGS steps Proposed step size: 0.0000266434 New energy: -10088.7417673916 LBFGS step = 0.000026643 Function value and RMS = -10088.7417673916 0.0000170914 after 38 LBFGS steps Proposed step size: 0.0000704674 New energy: -10088.7417673487 LBFGS step = 0.000070467 Function value and RMS = -10088.7417673487 0.0000167581 after 39 LBFGS steps Proposed step size: 0.0000725857 New energy: -10088.7417673366 LBFGS step = 0.000072586 Function value and RMS = -10088.7417673366 0.0000268743 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004721357 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000269 Beginning of optimization cycle 194. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.89575 -7.79826 -7.99324 -10088.741771267727 -10088.741771301255 -10088.741767336614 Predicted gradient component = 0.0000167638 Function value and RMS = -7.7982638653 0.0000721137 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0046735003 ,factor on device: 0.0046735003 ,G norm: 0.0046735003 Proposed step size: 0.0004673500 D,D2,D3,E+,E-,E = -7.88923 -7.79826 -7.98020 -10088.741771272384 -10088.741771290079 -10088.741767336614 Predicted gradient component = 0.0000088476 New energy: -7.7982638770 LBFGS step = 0.000002184 Function value and RMS = -7.7982638770 0.0000747087 after 1 LBFGS steps Eigenvalue % change = 0.000000150 Diagonal inverse Hessian elements = 0.0002267805 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798264 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798264 -0.000000 0.500000 0.002948 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417673217 0.0000268743 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000283578 New energy: -10088.7417673497 LBFGS step = 0.000028358 Function value and RMS = -10088.7417673497 0.0000166957 after 1 LBFGS steps Proposed step size: 0.0000607850 New energy: -10088.7417674204 LBFGS step = 0.000060785 Function value and RMS = -10088.7417674204 0.0000143561 after 2 LBFGS steps Proposed step size: 0.0000419124 New energy: -10088.7417673646 LBFGS step = 0.000041912 Function value and RMS = -10088.7417673646 0.0000167049 after 3 LBFGS steps Proposed step size: 0.0000975038 New energy: -10088.7417673469 LBFGS step = 0.000097504 Function value and RMS = -10088.7417673469 0.0000348062 after 4 LBFGS steps Proposed step size: 0.0000187505 New energy: -10088.7417674242 LBFGS step = 0.000018751 Function value and RMS = -10088.7417674242 0.0000144871 after 5 LBFGS steps Proposed step size: 0.0000098439 New energy: -10088.7417673795 LBFGS step = 0.000009844 Function value and RMS = -10088.7417673795 0.0000140358 after 6 LBFGS steps Proposed step size: 0.0000381303 New energy: -10088.7417673552 LBFGS step = 0.000038130 Function value and RMS = -10088.7417673552 0.0000172372 after 7 LBFGS steps Proposed step size: 0.0000726958 New energy: -10088.7417673646 LBFGS step = 0.000072696 Function value and RMS = -10088.7417673646 0.0000322763 after 8 LBFGS steps Proposed step size: 0.0000692239 New energy: -10088.7417674214 LBFGS step = 0.000069224 Function value and RMS = -10088.7417674214 0.0000163457 after 9 LBFGS steps Proposed step size: 0.0000506407 New energy: -10088.7417673431 LBFGS step = 0.000050641 Function value and RMS = -10088.7417673431 0.0000128825 after 10 LBFGS steps Proposed step size: 0.0000523589 New energy: -10088.7417674754 LBFGS step = 0.000052359 Function value and RMS = -10088.7417674754 0.0000182351 after 11 LBFGS steps Proposed step size: 0.0000736524 New energy: -10088.7417673962 LBFGS step = 0.000073652 Function value and RMS = -10088.7417673962 0.0000308505 after 12 LBFGS steps Proposed step size: 0.0000170801 New energy: -10088.7417674121 LBFGS step = 0.000017080 Function value and RMS = -10088.7417674121 0.0000172305 after 13 LBFGS steps Proposed step size: 0.0000249808 New energy: -10088.7417673841 LBFGS step = 0.000024981 Function value and RMS = -10088.7417673841 0.0000143633 after 14 LBFGS steps Proposed step size: 0.0000313682 New energy: -10088.7417674111 LBFGS step = 0.000031368 Function value and RMS = -10088.7417674111 0.0000173794 after 15 LBFGS steps Proposed step size: 0.0000861092 New energy: -10088.7417673478 LBFGS step = 0.000086109 Function value and RMS = -10088.7417673478 0.0000318436 after 16 LBFGS steps Proposed step size: 0.0000382220 New energy: -10088.7417673878 LBFGS step = 0.000038222 Function value and RMS = -10088.7417673878 0.0000151963 after 17 LBFGS steps Proposed step size: 0.0000327617 New energy: -10088.7417674102 LBFGS step = 0.000032762 Function value and RMS = -10088.7417674102 0.0000151086 after 18 LBFGS steps Proposed step size: 0.0000432847 New energy: -10088.7417673655 LBFGS step = 0.000043285 Function value and RMS = -10088.7417673655 0.0000184577 after 19 LBFGS steps Proposed step size: 0.0000867984 New energy: -10088.7417673739 LBFGS step = 0.000086798 Function value and RMS = -10088.7417673739 0.0000402552 after 20 LBFGS steps Proposed step size: 0.0000328521 New energy: -10088.7417673972 LBFGS step = 0.000032852 Function value and RMS = -10088.7417673972 0.0000179098 after 21 LBFGS steps Proposed step size: 0.0000206893 New energy: -10088.7417673739 LBFGS step = 0.000020689 Function value and RMS = -10088.7417673739 0.0000140389 after 22 LBFGS steps Proposed step size: 0.0000324791 New energy: -10088.7417674353 LBFGS step = 0.000032479 Function value and RMS = -10088.7417674353 0.0000174176 after 23 LBFGS steps Proposed step size: 0.0000667718 New energy: -10088.7417674903 LBFGS step = 0.000066772 Function value and RMS = -10088.7417674903 0.0000256763 after 24 LBFGS steps Proposed step size: 0.0001060578 New energy: -10088.7417673888 LBFGS step = 0.000106058 Function value and RMS = -10088.7417673888 0.0000236028 after 25 LBFGS steps Proposed step size: 0.0000211129 New energy: -10088.7417674512 LBFGS step = 0.000021113 Function value and RMS = -10088.7417674512 0.0000141544 after 26 LBFGS steps Proposed step size: 0.0000344591 New energy: -10088.7417674260 LBFGS step = 0.000034459 Function value and RMS = -10088.7417674260 0.0000173851 after 27 LBFGS steps Proposed step size: 0.0000415670 New energy: -10088.7417673953 LBFGS step = 0.000041567 Function value and RMS = -10088.7417673953 0.0000229150 after 28 LBFGS steps Proposed step size: 0.0000726627 New energy: -10088.7417674605 LBFGS step = 0.000072663 Function value and RMS = -10088.7417674605 0.0000176510 after 29 LBFGS steps Proposed step size: 0.0000796445 New energy: -10088.7417674307 LBFGS step = 0.000079645 Function value and RMS = -10088.7417674307 0.0000286752 after 30 LBFGS steps Proposed step size: 0.0000409376 New energy: -10088.7417674176 LBFGS step = 0.000040938 Function value and RMS = -10088.7417674176 0.0000163073 after 31 LBFGS steps Proposed step size: 0.0000227763 New energy: -10088.7417673841 LBFGS step = 0.000022776 Function value and RMS = -10088.7417673841 0.0000160033 after 32 LBFGS steps Proposed step size: 0.0000577576 New energy: -10088.7417673608 LBFGS step = 0.000057758 Function value and RMS = -10088.7417673608 0.0000216478 after 33 LBFGS steps Proposed step size: 0.0000966332 New energy: -10088.7417673459 LBFGS step = 0.000096633 Function value and RMS = -10088.7417673459 0.0000363621 after 34 LBFGS steps Proposed step size: 0.0000026427 New energy: -10088.7417674270 LBFGS step = 0.000002643 Function value and RMS = -10088.7417674270 0.0000154724 after 35 LBFGS steps Proposed step size: 0.0000211360 New energy: -10088.7417673916 LBFGS step = 0.000021136 Function value and RMS = -10088.7417673916 0.0000141508 after 36 LBFGS steps Proposed step size: 0.0000448107 New energy: -10088.7417673962 LBFGS step = 0.000044811 Function value and RMS = -10088.7417673962 0.0000180655 after 37 LBFGS steps Proposed step size: 0.0000838418 New energy: -10088.7417673990 LBFGS step = 0.000083842 Function value and RMS = -10088.7417673990 0.0000274884 after 38 LBFGS steps Proposed step size: 0.0001203711 New energy: -10088.7417673878 LBFGS step = 0.000120371 Function value and RMS = -10088.7417673878 0.0000230595 after 39 LBFGS steps Proposed step size: 0.0000054166 New energy: -10088.7417674446 LBFGS step = 0.000005417 Function value and RMS = -10088.7417674446 0.0000130502 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004603814 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000131 Beginning of optimization cycle 195. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80169 -7.79832 -7.80506 -10088.741771328263 -10088.741771362722 -10088.741767444648 Predicted gradient component = 0.0000172295 Function value and RMS = -7.7983161383 0.0001131790 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0073348353 ,factor on device: 0.0073348353 ,G norm: 0.0073348353 Proposed step size: 0.0007334835 D,D2,D3,E+,E-,E = -7.77654 -7.79832 -7.75477 -10088.741771307774 -10088.741771358065 -10088.741767444648 Predicted gradient component = 0.0000251457 New energy: -7.7983161407 LBFGS step = 0.000005380 Function value and RMS = -7.7983161407 0.0002537040 after 1 LBFGS steps Eigenvalue % change = 0.000000031 Diagonal inverse Hessian elements = 0.0002136694 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798316 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798316 0.000000 0.500000 0.003668 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417674167 0.0000130502 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000143995 New energy: -10088.7417674530 LBFGS step = 0.000014399 Function value and RMS = -10088.7417674530 0.0000162536 after 1 LBFGS steps Proposed step size: 0.0000353763 New energy: -10088.7417674307 LBFGS step = 0.000035376 Function value and RMS = -10088.7417674307 0.0000205538 after 2 LBFGS steps Proposed step size: 0.0000777473 New energy: -10088.7417674772 LBFGS step = 0.000077747 Function value and RMS = -10088.7417674772 0.0000173032 after 3 LBFGS steps Proposed step size: 0.0000749137 New energy: -10088.7417674875 LBFGS step = 0.000074914 Function value and RMS = -10088.7417674875 0.0000244517 after 4 LBFGS steps Proposed step size: 0.0000529946 New energy: -10088.7417674186 LBFGS step = 0.000052995 Function value and RMS = -10088.7417674186 0.0000157152 after 5 LBFGS steps Proposed step size: 0.0000298790 New energy: -10088.7417673878 LBFGS step = 0.000029879 Function value and RMS = -10088.7417673878 0.0000153246 after 6 LBFGS steps Proposed step size: 0.0000471430 New energy: -10088.7417674595 LBFGS step = 0.000047143 Function value and RMS = -10088.7417674595 0.0000217419 after 7 LBFGS steps Proposed step size: 0.0000659611 New energy: -10088.7417673590 LBFGS step = 0.000065961 Function value and RMS = -10088.7417673590 0.0000201522 after 8 LBFGS steps Proposed step size: 0.0000188349 New energy: -10088.7417673906 LBFGS step = 0.000018835 Function value and RMS = -10088.7417673906 0.0000142266 after 9 LBFGS steps Proposed step size: 0.0000446076 New energy: -10088.7417674279 LBFGS step = 0.000044608 Function value and RMS = -10088.7417674279 0.0000175140 after 10 LBFGS steps Proposed step size: 0.0000484434 New energy: -10088.7417673906 LBFGS step = 0.000048443 Function value and RMS = -10088.7417673906 0.0000244465 after 11 LBFGS steps Proposed step size: 0.0000342067 New energy: -10088.7417673729 LBFGS step = 0.000034207 Function value and RMS = -10088.7417673729 0.0000171324 after 12 LBFGS steps Proposed step size: 0.0000766512 New energy: -10088.7417674903 LBFGS step = 0.000076651 Function value and RMS = -10088.7417674903 0.0000161863 after 13 LBFGS steps Proposed step size: 0.0000431862 New energy: -10088.7417674158 LBFGS step = 0.000043186 Function value and RMS = -10088.7417674158 0.0000219277 after 14 LBFGS steps Proposed step size: 0.0000283527 New energy: -10088.7417675117 LBFGS step = 0.000028353 Function value and RMS = -10088.7417675117 0.0000179053 after 15 LBFGS steps Proposed step size: 0.0000769874 New energy: -10088.7417674139 LBFGS step = 0.000076987 Function value and RMS = -10088.7417674139 0.0000222287 after 16 LBFGS steps Proposed step size: 0.0000479612 New energy: -10088.7417674633 LBFGS step = 0.000047961 Function value and RMS = -10088.7417674633 0.0000278396 after 17 LBFGS steps Proposed step size: 0.0000117795 New energy: -10088.7417674512 LBFGS step = 0.000011780 Function value and RMS = -10088.7417674512 0.0000133295 after 18 LBFGS steps Proposed step size: 0.0000076888 New energy: -10088.7417674493 LBFGS step = 0.000007689 Function value and RMS = -10088.7417674493 0.0000105353 after 19 LBFGS steps Proposed step size: 0.0000332122 New energy: -10088.7417674772 LBFGS step = 0.000033212 Function value and RMS = -10088.7417674772 0.0000144845 after 20 LBFGS steps Proposed step size: 0.0000520414 New energy: -10088.7417674419 LBFGS step = 0.000052041 Function value and RMS = -10088.7417674419 0.0000159113 after 21 LBFGS steps Proposed step size: 0.0001452695 New energy: -10088.7417674353 LBFGS step = 0.000145269 Function value and RMS = -10088.7417674353 0.0000682417 after 22 LBFGS steps Proposed step size: 0.0000380839 New energy: -10088.7417674521 LBFGS step = 0.000038084 Function value and RMS = -10088.7417674521 0.0000126859 after 23 LBFGS steps Proposed step size: 0.0000018952 New energy: -10088.7417674279 LBFGS step = 0.000001895 Function value and RMS = -10088.7417674279 0.0000100049 after 24 LBFGS steps Proposed step size: 0.0000296937 New energy: -10088.7417673850 LBFGS step = 0.000029694 Function value and RMS = -10088.7417673850 0.0000132957 after 25 LBFGS steps Proposed step size: 0.0000475337 New energy: -10088.7417674754 LBFGS step = 0.000047534 Function value and RMS = -10088.7417674754 0.0000180656 after 26 LBFGS steps Proposed step size: 0.0001099835 New energy: -10088.7417674204 LBFGS step = 0.000109983 Function value and RMS = -10088.7417674204 0.0000300563 after 27 LBFGS steps Proposed step size: 0.0000011618 New energy: -10088.7417674512 LBFGS step = 0.000001162 Function value and RMS = -10088.7417674512 0.0000118858 after 28 LBFGS steps Proposed step size: 0.0000049625 New energy: -10088.7417674661 LBFGS step = 0.000004963 Function value and RMS = -10088.7417674661 0.0000126186 after 29 LBFGS steps Proposed step size: 0.0000290329 New energy: -10088.7417673878 LBFGS step = 0.000029033 Function value and RMS = -10088.7417673878 0.0000162006 after 30 LBFGS steps Proposed step size: 0.0000748325 New energy: -10088.7417675210 LBFGS step = 0.000074832 Function value and RMS = -10088.7417675210 0.0000392276 after 31 LBFGS steps Proposed step size: 0.0000325923 New energy: -10088.7417674428 LBFGS step = 0.000032592 Function value and RMS = -10088.7417674428 0.0000152530 after 32 LBFGS steps Proposed step size: 0.0000282159 New energy: -10088.7417674474 LBFGS step = 0.000028216 Function value and RMS = -10088.7417674474 0.0000113364 after 33 LBFGS steps Proposed step size: 0.0000416453 New energy: -10088.7417673934 LBFGS step = 0.000041645 Function value and RMS = -10088.7417673934 0.0000143271 after 34 LBFGS steps Proposed step size: 0.0000572306 New energy: -10088.7417674800 LBFGS step = 0.000057231 Function value and RMS = -10088.7417674800 0.0000175278 after 35 LBFGS steps Proposed step size: 0.0001171768 New energy: -10088.7417674717 LBFGS step = 0.000117177 Function value and RMS = -10088.7417674717 0.0000400228 after 36 LBFGS steps Proposed step size: 0.0000114722 New energy: -10088.7417674772 LBFGS step = 0.000011472 Function value and RMS = -10088.7417674772 0.0000131167 after 37 LBFGS steps Proposed step size: 0.0000061764 New energy: -10088.7417674651 LBFGS step = 0.000006176 Function value and RMS = -10088.7417674651 0.0000117473 after 38 LBFGS steps Proposed step size: 0.0000159872 New energy: -10088.7417674344 LBFGS step = 0.000015987 Function value and RMS = -10088.7417674344 0.0000152984 after 39 LBFGS steps Proposed step size: 0.0000521599 New energy: -10088.7417674512 LBFGS step = 0.000052160 Function value and RMS = -10088.7417674512 0.0000207189 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009034260 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000207 Beginning of optimization cycle 196. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71880 -7.79833 -7.63927 -10088.741771314293 -10088.741771306843 -10088.741767451167 Predicted gradient component = -0.0000037253 Function value and RMS = -7.7983309214 0.0001490589 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0096601200 ,factor on device: 0.0096601200 ,G norm: 0.0096601200 Proposed step size: 0.0009660120 D,D2,D3,E+,E-,E = -7.69179 -7.79833 -7.58526 -10088.741771331057 -10088.741771263070 -10088.741767451167 Predicted gradient component = -0.0000339933 New energy: -7.7983307873 LBFGS step = 0.000009332 Function value and RMS = -7.7983307873 0.0005990161 after 1 LBFGS steps Eigenvalue % change = 0.000001720 Proposed step size: 0.000007090 D,D2,D3,E+,E-,E = -7.71135 -7.79833 -7.62437 -10088.741771308705 -10088.741771304980 -10088.741767451167 Predicted gradient component = -0.0000018626 New energy: -7.7983309319 LBFGS step = 0.000007090 Function value and RMS = -7.7983309319 0.0000460503 after 2 LBFGS steps Eigenvalue % change = 0.000001854 Diagonal inverse Hessian elements = 0.0001784042 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798331 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798331 -0.000000 0.500000 0.001747 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417674344 0.0000207189 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0001034304 New energy: -10088.7417674614 LBFGS step = 0.000103430 Function value and RMS = -10088.7417674614 0.0000263281 after 1 LBFGS steps Proposed step size: 0.0000165300 New energy: -10088.7417674791 LBFGS step = 0.000016530 Function value and RMS = -10088.7417674791 0.0000120213 after 2 LBFGS steps Proposed step size: 0.0000291035 New energy: -10088.7417674996 LBFGS step = 0.000029103 Function value and RMS = -10088.7417674996 0.0000144000 after 3 LBFGS steps Proposed step size: 0.0000378081 New energy: -10088.7417674689 LBFGS step = 0.000037808 Function value and RMS = -10088.7417674689 0.0000176626 after 4 LBFGS steps Proposed step size: 0.0000883633 New energy: -10088.7417674288 LBFGS step = 0.000088363 Function value and RMS = -10088.7417674288 0.0000343739 after 5 LBFGS steps Proposed step size: 0.0000645545 New energy: -10088.7417674316 LBFGS step = 0.000064555 Function value and RMS = -10088.7417674316 0.0000149885 after 6 LBFGS steps Proposed step size: 0.0000086242 New energy: -10088.7417674670 LBFGS step = 0.000008624 Function value and RMS = -10088.7417674670 0.0000113982 after 7 LBFGS steps Proposed step size: 0.0000261958 New energy: -10088.7417674288 LBFGS step = 0.000026196 Function value and RMS = -10088.7417674288 0.0000158705 after 8 LBFGS steps Proposed step size: 0.0000493981 New energy: -10088.7417674912 LBFGS step = 0.000049398 Function value and RMS = -10088.7417674912 0.0000240582 after 9 LBFGS steps Proposed step size: 0.0000445360 New energy: -10088.7417674949 LBFGS step = 0.000044536 Function value and RMS = -10088.7417674949 0.0000163166 after 10 LBFGS steps Proposed step size: 0.0000706826 New energy: -10088.7417675126 LBFGS step = 0.000070683 Function value and RMS = -10088.7417675126 0.0000131072 after 11 LBFGS steps Proposed step size: 0.0000529559 New energy: -10088.7417673748 LBFGS step = 0.000052956 Function value and RMS = -10088.7417673748 0.0000204751 after 12 LBFGS steps Proposed step size: 0.0000224493 New energy: -10088.7417674297 LBFGS step = 0.000022449 Function value and RMS = -10088.7417674297 0.0000164639 after 13 LBFGS steps Proposed step size: 0.0000450196 New energy: -10088.7417674316 LBFGS step = 0.000045020 Function value and RMS = -10088.7417674316 0.0000142003 after 14 LBFGS steps Proposed step size: 0.0000462407 New energy: -10088.7417674353 LBFGS step = 0.000046241 Function value and RMS = -10088.7417674353 0.0000257599 after 15 LBFGS steps Proposed step size: 0.0000222363 New energy: -10088.7417674363 LBFGS step = 0.000022236 Function value and RMS = -10088.7417674363 0.0000152590 after 16 LBFGS steps Proposed step size: 0.0000335906 New energy: -10088.7417674884 LBFGS step = 0.000033591 Function value and RMS = -10088.7417674884 0.0000136132 after 17 LBFGS steps Proposed step size: 0.0000424674 New energy: -10088.7417674875 LBFGS step = 0.000042467 Function value and RMS = -10088.7417674875 0.0000150877 after 18 LBFGS steps Proposed step size: 0.0000747217 New energy: -10088.7417674838 LBFGS step = 0.000074722 Function value and RMS = -10088.7417674838 0.0000317252 after 19 LBFGS steps Proposed step size: 0.0000292605 New energy: -10088.7417673776 LBFGS step = 0.000029261 Function value and RMS = -10088.7417673776 0.0000136939 after 20 LBFGS steps Proposed step size: 0.0000164461 New energy: -10088.7417674623 LBFGS step = 0.000016446 Function value and RMS = -10088.7417674623 0.0000117927 after 21 LBFGS steps Proposed step size: 0.0000282275 New energy: -10088.7417674782 LBFGS step = 0.000028227 Function value and RMS = -10088.7417674782 0.0000143189 after 22 LBFGS steps Proposed step size: 0.0000474395 New energy: -10088.7417674754 LBFGS step = 0.000047439 Function value and RMS = -10088.7417674754 0.0000218059 after 23 LBFGS steps Proposed step size: 0.0000589829 New energy: -10088.7417674502 LBFGS step = 0.000058983 Function value and RMS = -10088.7417674502 0.0000137195 after 24 LBFGS steps Proposed step size: 0.0000269801 New energy: -10088.7417674968 LBFGS step = 0.000026980 Function value and RMS = -10088.7417674968 0.0000119556 after 25 LBFGS steps Proposed step size: 0.0000510059 New energy: -10088.7417673785 LBFGS step = 0.000051006 Function value and RMS = -10088.7417673785 0.0000214248 after 26 LBFGS steps Proposed step size: 0.0000275947 New energy: -10088.7417674642 LBFGS step = 0.000027595 Function value and RMS = -10088.7417674642 0.0000177661 after 27 LBFGS steps Proposed step size: 0.0000173204 New energy: -10088.7417674363 LBFGS step = 0.000017320 Function value and RMS = -10088.7417674363 0.0000139684 after 28 LBFGS steps Proposed step size: 0.0000537961 New energy: -10088.7417674419 LBFGS step = 0.000053796 Function value and RMS = -10088.7417674419 0.0000162216 after 29 LBFGS steps Proposed step size: 0.0000382252 New energy: -10088.7417674325 LBFGS step = 0.000038225 Function value and RMS = -10088.7417674325 0.0000210131 after 30 LBFGS steps Proposed step size: 0.0000147261 New energy: -10088.7417674614 LBFGS step = 0.000014726 Function value and RMS = -10088.7417674614 0.0000152074 after 31 LBFGS steps Proposed step size: 0.0000553863 New energy: -10088.7417675331 LBFGS step = 0.000055386 Function value and RMS = -10088.7417675331 0.0000127490 after 32 LBFGS steps Proposed step size: 0.0000273897 New energy: -10088.7417674828 LBFGS step = 0.000027390 Function value and RMS = -10088.7417674828 0.0000158879 after 33 LBFGS steps Proposed step size: 0.0000467184 New energy: -10088.7417674623 LBFGS step = 0.000046718 Function value and RMS = -10088.7417674623 0.0000135039 after 34 LBFGS steps Proposed step size: 0.0000778167 New energy: -10088.7417674810 LBFGS step = 0.000077817 Function value and RMS = -10088.7417674810 0.0000336005 after 35 LBFGS steps Proposed step size: 0.0000204321 New energy: -10088.7417674577 LBFGS step = 0.000020432 Function value and RMS = -10088.7417674577 0.0000123357 after 36 LBFGS steps Proposed step size: 0.0000073925 New energy: -10088.7417674949 LBFGS step = 0.000007393 Function value and RMS = -10088.7417674949 0.0000106122 after 37 LBFGS steps Proposed step size: 0.0000275724 New energy: -10088.7417675462 LBFGS step = 0.000027572 Function value and RMS = -10088.7417675462 0.0000128038 after 38 LBFGS steps Proposed step size: 0.0000570177 New energy: -10088.7417674884 LBFGS step = 0.000057018 Function value and RMS = -10088.7417674884 0.0000275454 after 39 LBFGS steps Proposed step size: 0.0000479107 New energy: -10088.7417674279 LBFGS step = 0.000047911 Function value and RMS = -10088.7417674279 0.0000132178 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005146362 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000132 Beginning of optimization cycle 197. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87433 -7.79836 -7.95030 -10088.741771376692 -10088.741771353409 -10088.741767427884 Predicted gradient component = -0.0000116415 Function value and RMS = -7.7983612636 0.0000725610 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0047024912 ,factor on device: 0.0047024912 ,G norm: 0.0047024912 Proposed step size: 0.0004702491 D,D2,D3,E+,E-,E = -7.85850 -7.79836 -7.91864 -10088.741771364585 -10088.741771349683 -10088.741767427884 Predicted gradient component = -0.0000074506 New energy: -7.7983612618 LBFGS step = 0.000002211 Function value and RMS = -7.7983612618 0.0000761790 after 1 LBFGS steps Eigenvalue % change = 0.000000023 Diagonal inverse Hessian elements = 0.0002260614 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798361 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798361 -0.000000 0.500000 0.004831 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417674279 0.0000132178 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000350901 New energy: -10088.7417674987 LBFGS step = 0.000035090 Function value and RMS = -10088.7417674987 0.0000102951 after 1 LBFGS steps Proposed step size: 0.0000401584 New energy: -10088.7417674586 LBFGS step = 0.000040158 Function value and RMS = -10088.7417674586 0.0000144672 after 2 LBFGS steps Proposed step size: 0.0000559310 New energy: -10088.7417674400 LBFGS step = 0.000055931 Function value and RMS = -10088.7417674400 0.0000234524 after 3 LBFGS steps Proposed step size: 0.0000136999 New energy: -10088.7417675192 LBFGS step = 0.000013700 Function value and RMS = -10088.7417675192 0.0000128645 after 4 LBFGS steps Proposed step size: 0.0000225333 New energy: -10088.7417675126 LBFGS step = 0.000022533 Function value and RMS = -10088.7417675126 0.0000113829 after 5 LBFGS steps Proposed step size: 0.0000245374 New energy: -10088.7417674446 LBFGS step = 0.000024537 Function value and RMS = -10088.7417674446 0.0000130434 after 6 LBFGS steps Proposed step size: 0.0000834418 New energy: -10088.7417674502 LBFGS step = 0.000083442 Function value and RMS = -10088.7417674502 0.0000343590 after 7 LBFGS steps Proposed step size: 0.0000132957 New energy: -10088.7417674754 LBFGS step = 0.000013296 Function value and RMS = -10088.7417674754 0.0000115024 after 8 LBFGS steps Proposed step size: 0.0000096658 New energy: -10088.7417675080 LBFGS step = 0.000009666 Function value and RMS = -10088.7417675080 0.0000103091 after 9 LBFGS steps Proposed step size: 0.0000290284 New energy: -10088.7417674670 LBFGS step = 0.000029028 Function value and RMS = -10088.7417674670 0.0000127356 after 10 LBFGS steps Proposed step size: 0.0000514896 New energy: -10088.7417674931 LBFGS step = 0.000051490 Function value and RMS = -10088.7417674931 0.0000231057 after 11 LBFGS steps Proposed step size: 0.0000618985 New energy: -10088.7417675192 LBFGS step = 0.000061899 Function value and RMS = -10088.7417675192 0.0000135768 after 12 LBFGS steps Proposed step size: 0.0000292246 New energy: -10088.7417674996 LBFGS step = 0.000029225 Function value and RMS = -10088.7417674996 0.0000105760 after 13 LBFGS steps Proposed step size: 0.0000413853 New energy: -10088.7417674446 LBFGS step = 0.000041385 Function value and RMS = -10088.7417674446 0.0000195204 after 14 LBFGS steps Proposed step size: 0.0000253728 New energy: -10088.7417674996 LBFGS step = 0.000025373 Function value and RMS = -10088.7417674996 0.0000157627 after 15 LBFGS steps Proposed step size: 0.0000173097 New energy: -10088.7417674987 LBFGS step = 0.000017310 Function value and RMS = -10088.7417674987 0.0000134915 after 16 LBFGS steps Proposed step size: 0.0000606937 New energy: -10088.7417675313 LBFGS step = 0.000060694 Function value and RMS = -10088.7417675313 0.0000195987 after 17 LBFGS steps Proposed step size: 0.0000455544 New energy: -10088.7417675089 LBFGS step = 0.000045554 Function value and RMS = -10088.7417675089 0.0000231181 after 18 LBFGS steps Proposed step size: 0.0000010052 New energy: -10088.7417674717 LBFGS step = 0.000001005 Function value and RMS = -10088.7417674717 0.0000130001 after 19 LBFGS steps Proposed step size: 0.0000230256 New energy: -10088.7417674707 LBFGS step = 0.000023026 Function value and RMS = -10088.7417674707 0.0000106451 after 20 LBFGS steps Proposed step size: 0.0000303585 New energy: -10088.7417674838 LBFGS step = 0.000030358 Function value and RMS = -10088.7417674838 0.0000131850 after 21 LBFGS steps Proposed step size: 0.0000596610 New energy: -10088.7417674474 LBFGS step = 0.000059661 Function value and RMS = -10088.7417674474 0.0000172211 after 22 LBFGS steps Proposed step size: 0.0001267180 New energy: -10088.7417675126 LBFGS step = 0.000126718 Function value and RMS = -10088.7417675126 0.0000510214 after 23 LBFGS steps Proposed step size: 0.0000427791 New energy: -10088.7417675015 LBFGS step = 0.000042779 Function value and RMS = -10088.7417675015 0.0000103810 after 24 LBFGS steps Proposed step size: 0.0000032139 New energy: -10088.7417675229 LBFGS step = 0.000003214 Function value and RMS = -10088.7417675229 0.0000089992 after 25 LBFGS steps Proposed step size: 0.0000168570 New energy: -10088.7417675192 LBFGS step = 0.000016857 Function value and RMS = -10088.7417675192 0.0000120792 after 26 LBFGS steps Proposed step size: 0.0000412978 New energy: -10088.7417675676 LBFGS step = 0.000041298 Function value and RMS = -10088.7417675676 0.0000211339 after 27 LBFGS steps Proposed step size: 0.0000568379 New energy: -10088.7417675126 LBFGS step = 0.000056838 Function value and RMS = -10088.7417675126 0.0000136949 after 28 LBFGS steps Proposed step size: 0.0000285304 New energy: -10088.7417675378 LBFGS step = 0.000028530 Function value and RMS = -10088.7417675378 0.0000096739 after 29 LBFGS steps Proposed step size: 0.0000460730 New energy: -10088.7417674800 LBFGS step = 0.000046073 Function value and RMS = -10088.7417674800 0.0000147260 after 30 LBFGS steps Proposed step size: 0.0000262715 New energy: -10088.7417675573 LBFGS step = 0.000026271 Function value and RMS = -10088.7417675573 0.0000173880 after 31 LBFGS steps Proposed step size: 0.0000135434 New energy: -10088.7417675415 LBFGS step = 0.000013543 Function value and RMS = -10088.7417675415 0.0000131057 after 32 LBFGS steps Proposed step size: 0.0000379310 New energy: -10088.7417674884 LBFGS step = 0.000037931 Function value and RMS = -10088.7417674884 0.0000161153 after 33 LBFGS steps Proposed step size: 0.0000139153 New energy: -10088.7417674391 LBFGS step = 0.000013915 Function value and RMS = -10088.7417674391 0.0000142925 after 34 LBFGS steps Proposed step size: 0.0000118196 New energy: -10088.7417675275 LBFGS step = 0.000011820 Function value and RMS = -10088.7417675275 0.0000126009 after 35 LBFGS steps Proposed step size: 0.0000669809 New energy: -10088.7417675229 LBFGS step = 0.000066981 Function value and RMS = -10088.7417675229 0.0000188469 after 36 LBFGS steps Proposed step size: 0.0000374065 New energy: -10088.7417674977 LBFGS step = 0.000037407 Function value and RMS = -10088.7417674977 0.0000204377 after 37 LBFGS steps Proposed step size: 0.0000038890 New energy: -10088.7417675285 LBFGS step = 0.000003889 Function value and RMS = -10088.7417675285 0.0000108815 after 38 LBFGS steps Proposed step size: 0.0000096944 New energy: -10088.7417675722 LBFGS step = 0.000009694 Function value and RMS = -10088.7417675722 0.0000082144 after 39 LBFGS steps Proposed step size: 0.0000235307 New energy: -10088.7417674679 LBFGS step = 0.000023531 Function value and RMS = -10088.7417674679 0.0000112243 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0017893162 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000112 Beginning of optimization cycle 198. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87806 -7.79835 -7.95777 -10088.741771433502 -10088.741771380417 -10088.741767467931 Predicted gradient component = -0.0000265427 Function value and RMS = -7.7983473676 0.0000450481 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0029194479 ,factor on device: 0.0029194479 ,G norm: 0.0029194479 Proposed step size: 0.0002919448 D,D2,D3,E+,E-,E = -7.92742 -7.79835 -8.05649 -10088.741771451198 -10088.741771412082 -10088.741767467931 Predicted gradient component = -0.0000195578 New energy: -7.7983473594 LBFGS step = 0.000000852 Function value and RMS = -7.7983473594 0.0000414047 after 1 LBFGS steps Eigenvalue % change = 0.000000106 Diagonal inverse Hessian elements = 0.0002558585 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798347 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798347 -0.000000 0.500000 0.000079 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417674884 0.0000112243 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000399980 New energy: -10088.7417674949 LBFGS step = 0.000039998 Function value and RMS = -10088.7417674949 0.0000149840 after 1 LBFGS steps Proposed step size: 0.0000863923 New energy: -10088.7417674838 LBFGS step = 0.000086392 Function value and RMS = -10088.7417674838 0.0000226662 after 2 LBFGS steps Proposed step size: 0.0000066682 New energy: -10088.7417674512 LBFGS step = 0.000006668 Function value and RMS = -10088.7417674512 0.0000087381 after 3 LBFGS steps Proposed step size: 0.0000011100 New energy: -10088.7417674465 LBFGS step = 0.000001110 Function value and RMS = -10088.7417674465 0.0000098555 after 4 LBFGS steps Proposed step size: 0.0000151660 New energy: -10088.7417675443 LBFGS step = 0.000015166 Function value and RMS = -10088.7417675443 0.0000123078 after 5 LBFGS steps Proposed step size: 0.0000506941 New energy: -10088.7417675583 LBFGS step = 0.000050694 Function value and RMS = -10088.7417675583 0.0000360468 after 6 LBFGS steps Proposed step size: 0.0000108038 New energy: -10088.7417674987 LBFGS step = 0.000010804 Function value and RMS = -10088.7417674987 0.0000106996 after 7 LBFGS steps Proposed step size: 0.0000145616 New energy: -10088.7417675154 LBFGS step = 0.000014562 Function value and RMS = -10088.7417675154 0.0000080431 after 8 LBFGS steps Proposed step size: 0.0000292262 New energy: -10088.7417675862 LBFGS step = 0.000029226 Function value and RMS = -10088.7417675862 0.0000103055 after 9 LBFGS steps Proposed step size: 0.0000361428 New energy: -10088.7417674791 LBFGS step = 0.000036143 Function value and RMS = -10088.7417674791 0.0000122468 after 10 LBFGS steps Proposed step size: 0.0000827280 New energy: -10088.7417674558 LBFGS step = 0.000082728 Function value and RMS = -10088.7417674558 0.0000445327 after 11 LBFGS steps Proposed step size: 0.0000146661 New energy: -10088.7417674223 LBFGS step = 0.000014666 Function value and RMS = -10088.7417674223 0.0000098303 after 12 LBFGS steps Proposed step size: 0.0000042514 New energy: -10088.7417675033 LBFGS step = 0.000004251 Function value and RMS = -10088.7417675033 0.0000078073 after 13 LBFGS steps Proposed step size: 0.0000109522 New energy: -10088.7417675573 LBFGS step = 0.000010952 Function value and RMS = -10088.7417675573 0.0000102673 after 14 LBFGS steps Proposed step size: 0.0000321088 New energy: -10088.7417675173 LBFGS step = 0.000032109 Function value and RMS = -10088.7417675173 0.0000139263 after 15 LBFGS steps Proposed step size: 0.0000765789 New energy: -10088.7417675182 LBFGS step = 0.000076579 Function value and RMS = -10088.7417675182 0.0000255616 after 16 LBFGS steps Proposed step size: 0.0000051275 New energy: -10088.7417674819 LBFGS step = 0.000005128 Function value and RMS = -10088.7417674819 0.0000089156 after 17 LBFGS steps Proposed step size: 0.0000104308 New energy: -10088.7417675229 LBFGS step = 0.000010431 Function value and RMS = -10088.7417675229 0.0000086908 after 18 LBFGS steps Proposed step size: 0.0000214044 New energy: -10088.7417675257 LBFGS step = 0.000021404 Function value and RMS = -10088.7417675257 0.0000110247 after 19 LBFGS steps Proposed step size: 0.0000405322 New energy: -10088.7417674717 LBFGS step = 0.000040532 Function value and RMS = -10088.7417674717 0.0000203989 after 20 LBFGS steps Proposed step size: 0.0000346533 New energy: -10088.7417675024 LBFGS step = 0.000034653 Function value and RMS = -10088.7417675024 0.0000109776 after 21 LBFGS steps Proposed step size: 0.0000100971 New energy: -10088.7417675443 LBFGS step = 0.000010097 Function value and RMS = -10088.7417675443 0.0000083816 after 22 LBFGS steps Proposed step size: 0.0000187882 New energy: -10088.7417674772 LBFGS step = 0.000018788 Function value and RMS = -10088.7417674772 0.0000127608 after 23 LBFGS steps Proposed step size: 0.0000258419 New energy: -10088.7417675070 LBFGS step = 0.000025842 Function value and RMS = -10088.7417675070 0.0000158386 after 24 LBFGS steps Proposed step size: 0.0000199925 New energy: -10088.7417675592 LBFGS step = 0.000019993 Function value and RMS = -10088.7417675592 0.0000116403 after 25 LBFGS steps Proposed step size: 0.0000508954 New energy: -10088.7417674884 LBFGS step = 0.000050895 Function value and RMS = -10088.7417674884 0.0000120262 after 26 LBFGS steps Proposed step size: 0.0000325687 New energy: -10088.7417675145 LBFGS step = 0.000032569 Function value and RMS = -10088.7417675145 0.0000194800 after 27 LBFGS steps Proposed step size: 0.0000028527 New energy: -10088.7417675089 LBFGS step = 0.000002853 Function value and RMS = -10088.7417675089 0.0000121487 after 28 LBFGS steps Proposed step size: 0.0000172417 New energy: -10088.7417675126 LBFGS step = 0.000017242 Function value and RMS = -10088.7417675126 0.0000097934 after 29 LBFGS steps Proposed step size: 0.0000194870 New energy: -10088.7417675350 LBFGS step = 0.000019487 Function value and RMS = -10088.7417675350 0.0000110475 after 30 LBFGS steps Proposed step size: 0.0000482184 New energy: -10088.7417674959 LBFGS step = 0.000048218 Function value and RMS = -10088.7417674959 0.0000127726 after 31 LBFGS steps Proposed step size: 0.0000853926 New energy: -10088.7417675173 LBFGS step = 0.000085393 Function value and RMS = -10088.7417675173 0.0000625754 after 32 LBFGS steps Proposed step size: 0.0000248739 New energy: -10088.7417674651 LBFGS step = 0.000024874 Function value and RMS = -10088.7417674651 0.0000093531 after 33 LBFGS steps Proposed step size: 0.0000021466 New energy: -10088.7417675359 LBFGS step = 0.000002147 Function value and RMS = -10088.7417675359 0.0000079124 after 34 LBFGS steps Proposed step size: 0.0000271935 New energy: -10088.7417674987 LBFGS step = 0.000027194 Function value and RMS = -10088.7417674987 0.0000113001 after 35 LBFGS steps Proposed step size: 0.0000482386 New energy: -10088.7417674875 LBFGS step = 0.000048239 Function value and RMS = -10088.7417674875 0.0000224521 after 36 LBFGS steps Proposed step size: 0.0000263023 New energy: -10088.7417676020 LBFGS step = 0.000026302 Function value and RMS = -10088.7417676020 0.0000121723 after 37 LBFGS steps Proposed step size: 0.0000323050 New energy: -10088.7417675517 LBFGS step = 0.000032305 Function value and RMS = -10088.7417675517 0.0000093762 after 38 LBFGS steps Proposed step size: 0.0000315943 New energy: -10088.7417675182 LBFGS step = 0.000031594 Function value and RMS = -10088.7417675182 0.0000120304 after 39 LBFGS steps Proposed step size: 0.0000579460 New energy: -10088.7417675005 LBFGS step = 0.000057946 Function value and RMS = -10088.7417675005 0.0000222088 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006139979 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000222 Beginning of optimization cycle 199. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86874 -7.79831 -7.93918 -10088.741771449335 -10088.741771420464 -10088.741767500527 Predicted gradient component = -0.0000144355 Function value and RMS = -7.7983072970 0.0001079128 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0069935508 ,factor on device: 0.0069935508 ,G norm: 0.0069935508 Proposed step size: 0.0006993551 D,D2,D3,E+,E-,E = -7.83522 -7.79831 -7.87213 -10088.741771413013 -10088.741771423258 -10088.741767500527 Predicted gradient component = 0.0000051223 New energy: -7.7983072872 LBFGS step = 0.000004891 Function value and RMS = -7.7983072872 0.0002278048 after 1 LBFGS steps Eigenvalue % change = 0.000000126 Diagonal inverse Hessian elements = 0.0002150346 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798307 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798307 -0.000000 0.500000 0.000785 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417674940 0.0000222088 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000183753 New energy: -10088.7417675015 LBFGS step = 0.000018375 Function value and RMS = -10088.7417675015 0.0000116893 after 1 LBFGS steps Proposed step size: 0.0000107203 New energy: -10088.7417675592 LBFGS step = 0.000010720 Function value and RMS = -10088.7417675592 0.0000101647 after 2 LBFGS steps Proposed step size: 0.0000188480 New energy: -10088.7417674400 LBFGS step = 0.000018848 Function value and RMS = -10088.7417674400 0.0000117980 after 3 LBFGS steps Proposed step size: 0.0000450019 New energy: -10088.7417675480 LBFGS step = 0.000045002 Function value and RMS = -10088.7417675480 0.0000234549 after 4 LBFGS steps Proposed step size: 0.0000258719 New energy: -10088.7417675555 LBFGS step = 0.000025872 Function value and RMS = -10088.7417675555 0.0000117534 after 5 LBFGS steps Proposed step size: 0.0000218794 New energy: -10088.7417675117 LBFGS step = 0.000021879 Function value and RMS = -10088.7417675117 0.0000099813 after 6 LBFGS steps Proposed step size: 0.0000288032 New energy: -10088.7417674419 LBFGS step = 0.000028803 Function value and RMS = -10088.7417674419 0.0000116107 after 7 LBFGS steps Proposed step size: 0.0000491990 New energy: -10088.7417674232 LBFGS step = 0.000049199 Function value and RMS = -10088.7417674232 0.0000223547 after 8 LBFGS steps Proposed step size: 0.0000275205 New energy: -10088.7417674763 LBFGS step = 0.000027520 Function value and RMS = -10088.7417674763 0.0000125795 after 9 LBFGS steps Proposed step size: 0.0000186270 New energy: -10088.7417675266 LBFGS step = 0.000018627 Function value and RMS = -10088.7417675266 0.0000101412 after 10 LBFGS steps Proposed step size: 0.0000233737 New energy: -10088.7417674800 LBFGS step = 0.000023374 Function value and RMS = -10088.7417674800 0.0000127799 after 11 LBFGS steps Proposed step size: 0.0000437491 New energy: -10088.7417675154 LBFGS step = 0.000043749 Function value and RMS = -10088.7417675154 0.0000209112 after 12 LBFGS steps Proposed step size: 0.0000185196 New energy: -10088.7417675080 LBFGS step = 0.000018520 Function value and RMS = -10088.7417675080 0.0000118929 after 13 LBFGS steps Proposed step size: 0.0000281119 New energy: -10088.7417675713 LBFGS step = 0.000028112 Function value and RMS = -10088.7417675713 0.0000097480 after 14 LBFGS steps Proposed step size: 0.0000236408 New energy: -10088.7417675136 LBFGS step = 0.000023641 Function value and RMS = -10088.7417675136 0.0000111191 after 15 LBFGS steps Proposed step size: 0.0000565479 New energy: -10088.7417675266 LBFGS step = 0.000056548 Function value and RMS = -10088.7417675266 0.0000208825 after 16 LBFGS steps Proposed step size: 0.0000146087 New energy: -10088.7417675015 LBFGS step = 0.000014609 Function value and RMS = -10088.7417675015 0.0000104864 after 17 LBFGS steps Proposed step size: 0.0000077280 New energy: -10088.7417675201 LBFGS step = 0.000007728 Function value and RMS = -10088.7417675201 0.0000097714 after 18 LBFGS steps Proposed step size: 0.0000163038 New energy: -10088.7417675424 LBFGS step = 0.000016304 Function value and RMS = -10088.7417675424 0.0000108115 after 19 LBFGS steps Proposed step size: 0.0000448709 New energy: -10088.7417674987 LBFGS step = 0.000044871 Function value and RMS = -10088.7417674987 0.0000282132 after 20 LBFGS steps Proposed step size: 0.0000088167 New energy: -10088.7417675797 LBFGS step = 0.000008817 Function value and RMS = -10088.7417675797 0.0000108321 after 21 LBFGS steps Proposed step size: 0.0000140571 New energy: -10088.7417675052 LBFGS step = 0.000014057 Function value and RMS = -10088.7417675052 0.0000084579 after 22 LBFGS steps Proposed step size: 0.0000251498 New energy: -10088.7417674446 LBFGS step = 0.000025150 Function value and RMS = -10088.7417674446 0.0000105579 after 23 LBFGS steps Proposed step size: 0.0000363651 New energy: -10088.7417675089 LBFGS step = 0.000036365 Function value and RMS = -10088.7417675089 0.0000126456 after 24 LBFGS steps Proposed step size: 0.0000873768 New energy: -10088.7417675322 LBFGS step = 0.000087377 Function value and RMS = -10088.7417675322 0.0000352315 after 25 LBFGS steps Proposed step size: 0.0000198989 New energy: -10088.7417675080 LBFGS step = 0.000019899 Function value and RMS = -10088.7417675080 0.0000090360 after 26 LBFGS steps Proposed step size: 0.0000042907 New energy: -10088.7417675517 LBFGS step = 0.000004291 Function value and RMS = -10088.7417675517 0.0000081312 after 27 LBFGS steps Proposed step size: 0.0000121148 New energy: -10088.7417675182 LBFGS step = 0.000012115 Function value and RMS = -10088.7417675182 0.0000112676 after 28 LBFGS steps Proposed step size: 0.0000367019 New energy: -10088.7417675136 LBFGS step = 0.000036702 Function value and RMS = -10088.7417675136 0.0000216345 after 29 LBFGS steps Proposed step size: 0.0000390523 New energy: -10088.7417675601 LBFGS step = 0.000039052 Function value and RMS = -10088.7417675601 0.0000119686 after 30 LBFGS steps Proposed step size: 0.0000370431 New energy: -10088.7417675275 LBFGS step = 0.000037043 Function value and RMS = -10088.7417675275 0.0000092316 after 31 LBFGS steps Proposed step size: 0.0000388234 New energy: -10088.7417675825 LBFGS step = 0.000038823 Function value and RMS = -10088.7417675825 0.0000128230 after 32 LBFGS steps Proposed step size: 0.0000438508 New energy: -10088.7417675909 LBFGS step = 0.000043851 Function value and RMS = -10088.7417675909 0.0000172251 after 33 LBFGS steps Proposed step size: 0.0000139148 New energy: -10088.7417674968 LBFGS step = 0.000013915 Function value and RMS = -10088.7417674968 0.0000115164 after 34 LBFGS steps Proposed step size: 0.0000161592 New energy: -10088.7417676197 LBFGS step = 0.000016159 Function value and RMS = -10088.7417676197 0.0000105111 after 35 LBFGS steps Proposed step size: 0.0000181349 New energy: -10088.7417674549 LBFGS step = 0.000018135 Function value and RMS = -10088.7417674549 0.0000146131 after 36 LBFGS steps Proposed step size: 0.0000275318 New energy: -10088.7417675639 LBFGS step = 0.000027532 Function value and RMS = -10088.7417675639 0.0000121361 after 37 LBFGS steps Proposed step size: 0.0000578694 New energy: -10088.7417675834 LBFGS step = 0.000057869 Function value and RMS = -10088.7417675834 0.0000164148 after 38 LBFGS steps Proposed step size: 0.0000558301 New energy: -10088.7417675350 LBFGS step = 0.000055830 Function value and RMS = -10088.7417675350 0.0000172140 after 39 LBFGS steps Proposed step size: 0.0000019380 New energy: -10088.7417675769 LBFGS step = 0.000001938 Function value and RMS = -10088.7417675769 0.0000103664 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004743199 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000104 Beginning of optimization cycle 200. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75326 -7.79828 -7.70824 -10088.741771472618 -10088.741771434434 -10088.741767576896 Predicted gradient component = -0.0000190921 Function value and RMS = -7.7982816353 0.0000836976 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0054242265 ,factor on device: 0.0054242265 ,G norm: 0.0054242265 Proposed step size: 0.0005424226 D,D2,D3,E+,E-,E = -7.71787 -7.79828 -7.63746 -10088.741771454923 -10088.741771416739 -10088.741767576896 Predicted gradient component = -0.0000190921 New energy: -7.7982816475 LBFGS step = 0.000002942 Function value and RMS = -7.7982816475 0.0001281193 after 1 LBFGS steps Eigenvalue % change = 0.000000155 Diagonal inverse Hessian elements = 0.0002042280 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798282 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798282 -0.000000 0.500000 0.001629 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417675545 0.0000103664 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000085467 New energy: -10088.7417675555 LBFGS step = 0.000008547 Function value and RMS = -10088.7417675555 0.0000096258 after 1 LBFGS steps Proposed step size: 0.0000233828 New energy: -10088.7417675424 LBFGS step = 0.000023383 Function value and RMS = -10088.7417675424 0.0000123818 after 2 LBFGS steps Proposed step size: 0.0000533288 New energy: -10088.7417675229 LBFGS step = 0.000053329 Function value and RMS = -10088.7417675229 0.0000229138 after 3 LBFGS steps Proposed step size: 0.0000183916 New energy: -10088.7417675294 LBFGS step = 0.000018392 Function value and RMS = -10088.7417675294 0.0000099288 after 4 LBFGS steps Proposed step size: 0.0000145612 New energy: -10088.7417675387 LBFGS step = 0.000014561 Function value and RMS = -10088.7417675387 0.0000095719 after 5 LBFGS steps Proposed step size: 0.0000259144 New energy: -10088.7417675490 LBFGS step = 0.000025914 Function value and RMS = -10088.7417675490 0.0000116699 after 6 LBFGS steps Proposed step size: 0.0000470830 New energy: -10088.7417675750 LBFGS step = 0.000047083 Function value and RMS = -10088.7417675750 0.0000244179 after 7 LBFGS steps Proposed step size: 0.0000223860 New energy: -10088.7417675527 LBFGS step = 0.000022386 Function value and RMS = -10088.7417675527 0.0000113868 after 8 LBFGS steps Proposed step size: 0.0000125463 New energy: -10088.7417675350 LBFGS step = 0.000012546 Function value and RMS = -10088.7417675350 0.0000089062 after 9 LBFGS steps Proposed step size: 0.0000184111 New energy: -10088.7417675508 LBFGS step = 0.000018411 Function value and RMS = -10088.7417675508 0.0000114070 after 10 LBFGS steps Proposed step size: 0.0000364589 New energy: -10088.7417675294 LBFGS step = 0.000036459 Function value and RMS = -10088.7417675294 0.0000202729 after 11 LBFGS steps Proposed step size: 0.0000255383 New energy: -10088.7417675545 LBFGS step = 0.000025538 Function value and RMS = -10088.7417675545 0.0000112555 after 12 LBFGS steps Proposed step size: 0.0000235778 New energy: -10088.7417676095 LBFGS step = 0.000023578 Function value and RMS = -10088.7417676095 0.0000091166 after 13 LBFGS steps Proposed step size: 0.0000263288 New energy: -10088.7417675871 LBFGS step = 0.000026329 Function value and RMS = -10088.7417675871 0.0000130571 after 14 LBFGS steps Proposed step size: 0.0000380892 New energy: -10088.7417676141 LBFGS step = 0.000038089 Function value and RMS = -10088.7417676141 0.0000170728 after 15 LBFGS steps Proposed step size: 0.0000201810 New energy: -10088.7417675043 LBFGS step = 0.000020181 Function value and RMS = -10088.7417675043 0.0000117748 after 16 LBFGS steps Proposed step size: 0.0000295565 New energy: -10088.7417675452 LBFGS step = 0.000029556 Function value and RMS = -10088.7417675452 0.0000113256 after 17 LBFGS steps Proposed step size: 0.0000237073 New energy: -10088.7417676272 LBFGS step = 0.000023707 Function value and RMS = -10088.7417676272 0.0000149969 after 18 LBFGS steps Proposed step size: 0.0000263304 New energy: -10088.7417675769 LBFGS step = 0.000026330 Function value and RMS = -10088.7417675769 0.0000123121 after 19 LBFGS steps Proposed step size: 0.0000532190 New energy: -10088.7417675136 LBFGS step = 0.000053219 Function value and RMS = -10088.7417675136 0.0000209860 after 20 LBFGS steps Proposed step size: 0.0000199487 New energy: -10088.7417675238 LBFGS step = 0.000019949 Function value and RMS = -10088.7417675238 0.0000113390 after 21 LBFGS steps Proposed step size: 0.0000056086 New energy: -10088.7417675415 LBFGS step = 0.000005609 Function value and RMS = -10088.7417675415 0.0000104927 after 22 LBFGS steps Proposed step size: 0.0000293601 New energy: -10088.7417675555 LBFGS step = 0.000029360 Function value and RMS = -10088.7417675555 0.0000152338 after 23 LBFGS steps Proposed step size: 0.0000443516 New energy: -10088.7417675639 LBFGS step = 0.000044352 Function value and RMS = -10088.7417675639 0.0000239664 after 24 LBFGS steps Proposed step size: 0.0000005779 New energy: -10088.7417675350 LBFGS step = 0.000000578 Function value and RMS = -10088.7417675350 0.0000108048 after 25 LBFGS steps Proposed step size: 0.0000131615 New energy: -10088.7417675536 LBFGS step = 0.000013161 Function value and RMS = -10088.7417675536 0.0000086847 after 26 LBFGS steps Proposed step size: 0.0000227080 New energy: -10088.7417675164 LBFGS step = 0.000022708 Function value and RMS = -10088.7417675164 0.0000112877 after 27 LBFGS steps Proposed step size: 0.0000403268 New energy: -10088.7417675359 LBFGS step = 0.000040327 Function value and RMS = -10088.7417675359 0.0000150318 after 28 LBFGS steps Proposed step size: 0.0000782485 New energy: -10088.7417676179 LBFGS step = 0.000078248 Function value and RMS = -10088.7417676179 0.0000350323 after 29 LBFGS steps Proposed step size: 0.0000210813 New energy: -10088.7417675098 LBFGS step = 0.000021081 Function value and RMS = -10088.7417675098 0.0000089186 after 30 LBFGS steps Proposed step size: 0.0000028298 New energy: -10088.7417675350 LBFGS step = 0.000002830 Function value and RMS = -10088.7417675350 0.0000078437 after 31 LBFGS steps Proposed step size: 0.0000107871 New energy: -10088.7417675974 LBFGS step = 0.000010787 Function value and RMS = -10088.7417675974 0.0000108167 after 32 LBFGS steps Proposed step size: 0.0000275494 New energy: -10088.7417676132 LBFGS step = 0.000027549 Function value and RMS = -10088.7417676132 0.0000166180 after 33 LBFGS steps Proposed step size: 0.0000512971 New energy: -10088.7417675648 LBFGS step = 0.000051297 Function value and RMS = -10088.7417675648 0.0000137514 after 34 LBFGS steps Proposed step size: 0.0000212718 New energy: -10088.7417675648 LBFGS step = 0.000021272 Function value and RMS = -10088.7417675648 0.0000092421 after 35 LBFGS steps Proposed step size: 0.0000357767 New energy: -10088.7417676467 LBFGS step = 0.000035777 Function value and RMS = -10088.7417676467 0.0000130781 after 36 LBFGS steps Proposed step size: 0.0000227495 New energy: -10088.7417675015 LBFGS step = 0.000022749 Function value and RMS = -10088.7417675015 0.0000166380 after 37 LBFGS steps Proposed step size: 0.0000147678 New energy: -10088.7417675108 LBFGS step = 0.000014768 Function value and RMS = -10088.7417675108 0.0000124202 after 38 LBFGS steps Proposed step size: 0.0000349475 New energy: -10088.7417675806 LBFGS step = 0.000034947 Function value and RMS = -10088.7417675806 0.0000149660 after 39 LBFGS steps Proposed step size: 0.0000248800 New energy: -10088.7417675667 LBFGS step = 0.000024880 Function value and RMS = -10088.7417675667 0.0000174454 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003984060 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000174 Beginning of optimization cycle 201. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77561 -7.79827 -7.75296 -10088.741771387868 -10088.741771521047 -10088.741767566651 Predicted gradient component = 0.0000665896 Function value and RMS = -7.7982687718 0.0002139456 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0138652624 ,factor on device: 0.0138652624 ,G norm: 0.0138652624 Proposed step size: 0.0013865262 D,D2,D3,E+,E-,E = -7.76257 -7.79827 -7.72688 -10088.741771369241 -10088.741771526635 -10088.741767566651 Predicted gradient component = 0.0000786968 New energy: -7.7982681424 LBFGS step = 0.000019225 Function value and RMS = -7.7982681424 0.0012270351 after 1 LBFGS steps Eigenvalue % change = 0.000008071 Proposed step size: 0.000016160 D,D2,D3,E+,E-,E = -7.76444 -7.79827 -7.73060 -10088.741771386936 -10088.741771510802 -10088.741767566651 Predicted gradient component = 0.0000619330 New energy: -7.7982687863 LBFGS step = 0.000016160 Function value and RMS = -7.7982687863 0.0000396851 after 2 LBFGS steps Eigenvalue % change = 0.000008257 Diagonal inverse Hessian elements = 0.0002002586 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798269 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798269 -0.000000 0.500000 0.000130 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417675639 0.0000174454 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000052011 New energy: -10088.7417675825 LBFGS step = 0.000005201 Function value and RMS = -10088.7417675825 0.0000123510 after 1 LBFGS steps Proposed step size: 0.0000382707 New energy: -10088.7417675918 LBFGS step = 0.000038271 Function value and RMS = -10088.7417675918 0.0000103248 after 2 LBFGS steps Proposed step size: 0.0000261095 New energy: -10088.7417675965 LBFGS step = 0.000026109 Function value and RMS = -10088.7417675965 0.0000124561 after 3 LBFGS steps Proposed step size: 0.0000697154 New energy: -10088.7417675592 LBFGS step = 0.000069715 Function value and RMS = -10088.7417675592 0.0000159537 after 4 LBFGS steps Proposed step size: 0.0000291025 New energy: -10088.7417675536 LBFGS step = 0.000029102 Function value and RMS = -10088.7417675536 0.0000159555 after 5 LBFGS steps Proposed step size: 0.0000050961 New energy: -10088.7417675480 LBFGS step = 0.000005096 Function value and RMS = -10088.7417675480 0.0000124224 after 6 LBFGS steps Proposed step size: 0.0000132721 New energy: -10088.7417675909 LBFGS step = 0.000013272 Function value and RMS = -10088.7417675909 0.0000121491 after 7 LBFGS steps Proposed step size: 0.0000359193 New energy: -10088.7417674717 LBFGS step = 0.000035919 Function value and RMS = -10088.7417674717 0.0000182329 after 8 LBFGS steps Proposed step size: 0.0000340717 New energy: -10088.7417674894 LBFGS step = 0.000034072 Function value and RMS = -10088.7417674894 0.0000124115 after 9 LBFGS steps Proposed step size: 0.0000443404 New energy: -10088.7417675704 LBFGS step = 0.000044340 Function value and RMS = -10088.7417675704 0.0000112105 after 10 LBFGS steps Proposed step size: 0.0000320783 New energy: -10088.7417675853 LBFGS step = 0.000032078 Function value and RMS = -10088.7417675853 0.0000149035 after 11 LBFGS steps Proposed step size: 0.0000201350 New energy: -10088.7417675816 LBFGS step = 0.000020135 Function value and RMS = -10088.7417675816 0.0000115658 after 12 LBFGS steps Proposed step size: 0.0000283404 New energy: -10088.7417675378 LBFGS step = 0.000028340 Function value and RMS = -10088.7417675378 0.0000125491 after 13 LBFGS steps Proposed step size: 0.0000270242 New energy: -10088.7417676290 LBFGS step = 0.000027024 Function value and RMS = -10088.7417676290 0.0000209392 after 14 LBFGS steps Proposed step size: 0.0000025500 New energy: -10088.7417675434 LBFGS step = 0.000002550 Function value and RMS = -10088.7417675434 0.0000109176 after 15 LBFGS steps Proposed step size: 0.0000164444 New energy: -10088.7417675238 LBFGS step = 0.000016444 Function value and RMS = -10088.7417675238 0.0000095870 after 16 LBFGS steps Proposed step size: 0.0000287656 New energy: -10088.7417676430 LBFGS step = 0.000028766 Function value and RMS = -10088.7417676430 0.0000116204 after 17 LBFGS steps Proposed step size: 0.0000519284 New energy: -10088.7417676076 LBFGS step = 0.000051928 Function value and RMS = -10088.7417676076 0.0000173310 after 18 LBFGS steps Proposed step size: 0.0000803399 New energy: -10088.7417676169 LBFGS step = 0.000080340 Function value and RMS = -10088.7417676169 0.0000194199 after 19 LBFGS steps Proposed step size: 0.0000086943 New energy: -10088.7417676365 LBFGS step = 0.000008694 Function value and RMS = -10088.7417676365 0.0000084413 after 20 LBFGS steps Proposed step size: 0.0000013976 New energy: -10088.7417675387 LBFGS step = 0.000001398 Function value and RMS = -10088.7417675387 0.0000094382 after 21 LBFGS steps Proposed step size: 0.0000151222 New energy: -10088.7417675154 LBFGS step = 0.000015122 Function value and RMS = -10088.7417675154 0.0000121993 after 22 LBFGS steps Proposed step size: 0.0000493329 New energy: -10088.7417675611 LBFGS step = 0.000049333 Function value and RMS = -10088.7417675611 0.0000273655 after 23 LBFGS steps Proposed step size: 0.0000223059 New energy: -10088.7417675396 LBFGS step = 0.000022306 Function value and RMS = -10088.7417675396 0.0000101540 after 24 LBFGS steps Proposed step size: 0.0000189696 New energy: -10088.7417675173 LBFGS step = 0.000018970 Function value and RMS = -10088.7417675173 0.0000086538 after 25 LBFGS steps Proposed step size: 0.0000281067 New energy: -10088.7417675443 LBFGS step = 0.000028107 Function value and RMS = -10088.7417675443 0.0000109357 after 26 LBFGS steps Proposed step size: 0.0000402765 New energy: -10088.7417675983 LBFGS step = 0.000040276 Function value and RMS = -10088.7417675983 0.0000139295 after 27 LBFGS steps Proposed step size: 0.0000686711 New energy: -10088.7417675611 LBFGS step = 0.000068671 Function value and RMS = -10088.7417675611 0.0000307334 after 28 LBFGS steps Proposed step size: 0.0000110466 New energy: -10088.7417675853 LBFGS step = 0.000011047 Function value and RMS = -10088.7417675853 0.0000096845 after 29 LBFGS steps Proposed step size: 0.0000060339 New energy: -10088.7417675974 LBFGS step = 0.000006034 Function value and RMS = -10088.7417675974 0.0000086043 after 30 LBFGS steps Proposed step size: 0.0000062608 New energy: -10088.7417676048 LBFGS step = 0.000006261 Function value and RMS = -10088.7417676048 0.0000115227 after 31 LBFGS steps Proposed step size: 0.0000302543 New energy: -10088.7417675592 LBFGS step = 0.000030254 Function value and RMS = -10088.7417675592 0.0000150184 after 32 LBFGS steps Proposed step size: 0.0000666460 New energy: -10088.7417675881 LBFGS step = 0.000066646 Function value and RMS = -10088.7417675881 0.0000266498 after 33 LBFGS steps Proposed step size: 0.0000062498 New energy: -10088.7417676039 LBFGS step = 0.000006250 Function value and RMS = -10088.7417676039 0.0000089148 after 34 LBFGS steps Proposed step size: 0.0000119538 New energy: -10088.7417675871 LBFGS step = 0.000011954 Function value and RMS = -10088.7417675871 0.0000084064 after 35 LBFGS steps Proposed step size: 0.0000216580 New energy: -10088.7417675853 LBFGS step = 0.000021658 Function value and RMS = -10088.7417675853 0.0000111913 after 36 LBFGS steps Proposed step size: 0.0000348583 New energy: -10088.7417676020 LBFGS step = 0.000034858 Function value and RMS = -10088.7417676020 0.0000166030 after 37 LBFGS steps Proposed step size: 0.0000536778 New energy: -10088.7417675871 LBFGS step = 0.000053678 Function value and RMS = -10088.7417675871 0.0000175129 after 38 LBFGS steps Proposed step size: 0.0000018618 New energy: -10088.7417675816 LBFGS step = 0.000001862 Function value and RMS = -10088.7417675816 0.0000091440 after 39 LBFGS steps Proposed step size: 0.0000034992 New energy: -10088.7417675909 LBFGS step = 0.000003499 Function value and RMS = -10088.7417675909 0.0000107769 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007967541 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000108 Beginning of optimization cycle 202. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81845 -7.79827 -7.83864 -10088.741771503352 -10088.741771496832 -10088.741767590865 Predicted gradient component = -0.0000032596 Function value and RMS = -7.7982656407 0.0001004247 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0065082648 ,factor on device: 0.0065082648 ,G norm: 0.0065082648 Proposed step size: 0.0006508265 D,D2,D3,E+,E-,E = -7.82032 -7.79827 -7.84237 -10088.741771514527 -10088.741771487519 -10088.741767590865 Predicted gradient component = -0.0000135042 New energy: -7.7982656316 LBFGS step = 0.000004236 Function value and RMS = -7.7982656316 0.0001882391 after 1 LBFGS steps Eigenvalue % change = 0.000000116 Diagonal inverse Hessian elements = 0.0002167260 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798266 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798266 -0.000000 0.500000 0.001492 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676151 0.0000107769 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000145334 New energy: -10088.7417675573 LBFGS step = 0.000014533 Function value and RMS = -10088.7417675573 0.0000124144 after 1 LBFGS steps Proposed step size: 0.0000579643 New energy: -10088.7417676030 LBFGS step = 0.000057964 Function value and RMS = -10088.7417676030 0.0000238679 after 2 LBFGS steps Proposed step size: 0.0000225230 New energy: -10088.7417675564 LBFGS step = 0.000022523 Function value and RMS = -10088.7417675564 0.0000097646 after 3 LBFGS steps Proposed step size: 0.0000125585 New energy: -10088.7417675499 LBFGS step = 0.000012558 Function value and RMS = -10088.7417675499 0.0000093365 after 4 LBFGS steps Proposed step size: 0.0000243592 New energy: -10088.7417675797 LBFGS step = 0.000024359 Function value and RMS = -10088.7417675797 0.0000114665 after 5 LBFGS steps Proposed step size: 0.0000406303 New energy: -10088.7417675843 LBFGS step = 0.000040630 Function value and RMS = -10088.7417675843 0.0000216408 after 6 LBFGS steps Proposed step size: 0.0000184593 New energy: -10088.7417675816 LBFGS step = 0.000018459 Function value and RMS = -10088.7417675816 0.0000112787 after 7 LBFGS steps Proposed step size: 0.0000150204 New energy: -10088.7417675806 LBFGS step = 0.000015020 Function value and RMS = -10088.7417675806 0.0000090803 after 8 LBFGS steps Proposed step size: 0.0000168208 New energy: -10088.7417675452 LBFGS step = 0.000016821 Function value and RMS = -10088.7417675452 0.0000118736 after 9 LBFGS steps Proposed step size: 0.0000386203 New energy: -10088.7417675573 LBFGS step = 0.000038620 Function value and RMS = -10088.7417675573 0.0000207454 after 10 LBFGS steps Proposed step size: 0.0000239655 New energy: -10088.7417676412 LBFGS step = 0.000023965 Function value and RMS = -10088.7417676412 0.0000115088 after 11 LBFGS steps Proposed step size: 0.0000250930 New energy: -10088.7417675219 LBFGS step = 0.000025093 Function value and RMS = -10088.7417675219 0.0000098153 after 12 LBFGS steps Proposed step size: 0.0000261286 New energy: -10088.7417676346 LBFGS step = 0.000026129 Function value and RMS = -10088.7417676346 0.0000122116 after 13 LBFGS steps Proposed step size: 0.0000451465 New energy: -10088.7417675247 LBFGS step = 0.000045146 Function value and RMS = -10088.7417675247 0.0000207487 after 14 LBFGS steps Proposed step size: 0.0000191122 New energy: -10088.7417675517 LBFGS step = 0.000019112 Function value and RMS = -10088.7417675517 0.0000113537 after 15 LBFGS steps Proposed step size: 0.0000133006 New energy: -10088.7417675797 LBFGS step = 0.000013301 Function value and RMS = -10088.7417675797 0.0000099850 after 16 LBFGS steps Proposed step size: 0.0000175560 New energy: -10088.7417675629 LBFGS step = 0.000017556 Function value and RMS = -10088.7417675629 0.0000128068 after 17 LBFGS steps Proposed step size: 0.0000378932 New energy: -10088.7417676281 LBFGS step = 0.000037893 Function value and RMS = -10088.7417676281 0.0000205948 after 18 LBFGS steps Proposed step size: 0.0000194569 New energy: -10088.7417675676 LBFGS step = 0.000019457 Function value and RMS = -10088.7417675676 0.0000111338 after 19 LBFGS steps Proposed step size: 0.0000210779 New energy: -10088.7417674698 LBFGS step = 0.000021078 Function value and RMS = -10088.7417674698 0.0000096442 after 20 LBFGS steps Proposed step size: 0.0000208799 New energy: -10088.7417676011 LBFGS step = 0.000020880 Function value and RMS = -10088.7417676011 0.0000119293 after 21 LBFGS steps Proposed step size: 0.0000418060 New energy: -10088.7417676197 LBFGS step = 0.000041806 Function value and RMS = -10088.7417676197 0.0000199452 after 22 LBFGS steps Proposed step size: 0.0000181466 New energy: -10088.7417676002 LBFGS step = 0.000018147 Function value and RMS = -10088.7417676002 0.0000110998 after 23 LBFGS steps Proposed step size: 0.0000131157 New energy: -10088.7417675871 LBFGS step = 0.000013116 Function value and RMS = -10088.7417675871 0.0000098113 after 24 LBFGS steps Proposed step size: 0.0000160910 New energy: -10088.7417675517 LBFGS step = 0.000016091 Function value and RMS = -10088.7417675517 0.0000118654 after 25 LBFGS steps Proposed step size: 0.0000379285 New energy: -10088.7417676132 LBFGS step = 0.000037929 Function value and RMS = -10088.7417676132 0.0000206062 after 26 LBFGS steps Proposed step size: 0.0000171675 New energy: -10088.7417675899 LBFGS step = 0.000017168 Function value and RMS = -10088.7417675899 0.0000106158 after 27 LBFGS steps Proposed step size: 0.0000171534 New energy: -10088.7417675816 LBFGS step = 0.000017153 Function value and RMS = -10088.7417675816 0.0000094228 after 28 LBFGS steps Proposed step size: 0.0000196292 New energy: -10088.7417675657 LBFGS step = 0.000019629 Function value and RMS = -10088.7417675657 0.0000112062 after 29 LBFGS steps Proposed step size: 0.0000437289 New energy: -10088.7417675853 LBFGS step = 0.000043729 Function value and RMS = -10088.7417675853 0.0000235492 after 30 LBFGS steps Proposed step size: 0.0000184952 New energy: -10088.7417676058 LBFGS step = 0.000018495 Function value and RMS = -10088.7417676058 0.0000110925 after 31 LBFGS steps Proposed step size: 0.0000096863 New energy: -10088.7417675555 LBFGS step = 0.000009686 Function value and RMS = -10088.7417675555 0.0000087076 after 32 LBFGS steps Proposed step size: 0.0000154353 New energy: -10088.7417675639 LBFGS step = 0.000015435 Function value and RMS = -10088.7417675639 0.0000105825 after 33 LBFGS steps Proposed step size: 0.0000306410 New energy: -10088.7417676030 LBFGS step = 0.000030641 Function value and RMS = -10088.7417676030 0.0000182885 after 34 LBFGS steps Proposed step size: 0.0000242469 New energy: -10088.7417676728 LBFGS step = 0.000024247 Function value and RMS = -10088.7417676728 0.0000107770 after 35 LBFGS steps Proposed step size: 0.0000220000 New energy: -10088.7417676002 LBFGS step = 0.000022000 Function value and RMS = -10088.7417676002 0.0000086732 after 36 LBFGS steps Proposed step size: 0.0000231688 New energy: -10088.7417675601 LBFGS step = 0.000023169 Function value and RMS = -10088.7417675601 0.0000127827 after 37 LBFGS steps Proposed step size: 0.0000265892 New energy: -10088.7417675685 LBFGS step = 0.000026589 Function value and RMS = -10088.7417675685 0.0000129429 after 38 LBFGS steps Proposed step size: 0.0000188766 New energy: -10088.7417675713 LBFGS step = 0.000018877 Function value and RMS = -10088.7417675713 0.0000102969 after 39 LBFGS steps Proposed step size: 0.0000349109 New energy: -10088.7417675732 LBFGS step = 0.000034911 Function value and RMS = -10088.7417675732 0.0000155988 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007302262 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000156 Beginning of optimization cycle 203. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81193 -7.79823 -7.82564 -10088.741771494038 -10088.741771464236 -10088.741767573170 Predicted gradient component = -0.0000149012 Function value and RMS = -7.7982290857 0.0002218184 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0143754740 ,factor on device: 0.0143754740 ,G norm: 0.0143754740 Proposed step size: 0.0014375474 D,D2,D3,E+,E-,E = -7.80076 -7.79823 -7.80329 -10088.741771475412 -10088.741771471687 -10088.741767573170 Predicted gradient component = -0.0000018626 New energy: -7.7982284289 LBFGS step = 0.000020665 Function value and RMS = -7.7982284289 0.0012547805 after 1 LBFGS steps Eigenvalue % change = 0.000008423 Proposed step size: 0.000017351 D,D2,D3,E+,E-,E = -7.81845 -7.79823 -7.83868 -10088.741771504283 -10088.741771460511 -10088.741767573170 Predicted gradient component = -0.0000218861 New energy: -7.7982291121 LBFGS step = 0.000017351 Function value and RMS = -7.7982291121 0.0000411322 after 2 LBFGS steps Eigenvalue % change = 0.000008761 Diagonal inverse Hessian elements = 0.0002111629 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798229 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798229 -0.000000 0.500000 0.002222 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417675899 0.0000155988 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000153043 New energy: -10088.7417675816 LBFGS step = 0.000015304 Function value and RMS = -10088.7417675816 0.0000124496 after 1 LBFGS steps Proposed step size: 0.0000086198 New energy: -10088.7417675946 LBFGS step = 0.000008620 Function value and RMS = -10088.7417675946 0.0000108206 after 2 LBFGS steps Proposed step size: 0.0000365286 New energy: -10088.7417675396 LBFGS step = 0.000036529 Function value and RMS = -10088.7417675396 0.0000159847 after 3 LBFGS steps Proposed step size: 0.0000257974 New energy: -10088.7417675694 LBFGS step = 0.000025797 Function value and RMS = -10088.7417675694 0.0000150539 after 4 LBFGS steps Proposed step size: 0.0000045292 New energy: -10088.7417675490 LBFGS step = 0.000004529 Function value and RMS = -10088.7417675490 0.0000103329 after 5 LBFGS steps Proposed step size: 0.0000251376 New energy: -10088.7417675881 LBFGS step = 0.000025138 Function value and RMS = -10088.7417675881 0.0000087752 after 6 LBFGS steps Proposed step size: 0.0000226460 New energy: -10088.7417676430 LBFGS step = 0.000022646 Function value and RMS = -10088.7417676430 0.0000120767 after 7 LBFGS steps Proposed step size: 0.0000475322 New energy: -10088.7417675443 LBFGS step = 0.000047532 Function value and RMS = -10088.7417675443 0.0000142299 after 8 LBFGS steps Proposed step size: 0.0000199244 New energy: -10088.7417676235 LBFGS step = 0.000019924 Function value and RMS = -10088.7417676235 0.0000110721 after 9 LBFGS steps Proposed step size: 0.0000151848 New energy: -10088.7417675145 LBFGS step = 0.000015185 Function value and RMS = -10088.7417675145 0.0000105242 after 10 LBFGS steps Proposed step size: 0.0000243376 New energy: -10088.7417676123 LBFGS step = 0.000024338 Function value and RMS = -10088.7417676123 0.0000147464 after 11 LBFGS steps Proposed step size: 0.0000328573 New energy: -10088.7417676188 LBFGS step = 0.000032857 Function value and RMS = -10088.7417676188 0.0000134590 after 12 LBFGS steps Proposed step size: 0.0000217618 New energy: -10088.7417675732 LBFGS step = 0.000021762 Function value and RMS = -10088.7417675732 0.0000100452 after 13 LBFGS steps Proposed step size: 0.0000373126 New energy: -10088.7417676160 LBFGS step = 0.000037313 Function value and RMS = -10088.7417676160 0.0000115398 after 14 LBFGS steps Proposed step size: 0.0000275668 New energy: -10088.7417676151 LBFGS step = 0.000027567 Function value and RMS = -10088.7417676151 0.0000154868 after 15 LBFGS steps Proposed step size: 0.0000205909 New energy: -10088.7417676067 LBFGS step = 0.000020591 Function value and RMS = -10088.7417676067 0.0000115906 after 16 LBFGS steps Proposed step size: 0.0000481384 New energy: -10088.7417676533 LBFGS step = 0.000048138 Function value and RMS = -10088.7417676533 0.0000141307 after 17 LBFGS steps Proposed step size: 0.0000227255 New energy: -10088.7417675732 LBFGS step = 0.000022725 Function value and RMS = -10088.7417675732 0.0000162719 after 18 LBFGS steps Proposed step size: 0.0000074521 New energy: -10088.7417676188 LBFGS step = 0.000007452 Function value and RMS = -10088.7417676188 0.0000118385 after 19 LBFGS steps Proposed step size: 0.0000428414 New energy: -10088.7417675983 LBFGS step = 0.000042841 Function value and RMS = -10088.7417675983 0.0000106015 after 20 LBFGS steps Proposed step size: 0.0000271398 New energy: -10088.7417675676 LBFGS step = 0.000027140 Function value and RMS = -10088.7417675676 0.0000147689 after 21 LBFGS steps Proposed step size: 0.0000292207 New energy: -10088.7417676160 LBFGS step = 0.000029221 Function value and RMS = -10088.7417676160 0.0000118353 after 22 LBFGS steps Proposed step size: 0.0000632361 New energy: -10088.7417675052 LBFGS step = 0.000063236 Function value and RMS = -10088.7417675052 0.0000184655 after 23 LBFGS steps Proposed step size: 0.0000313668 New energy: -10088.7417675881 LBFGS step = 0.000031367 Function value and RMS = -10088.7417675881 0.0000131537 after 24 LBFGS steps Proposed step size: 0.0000052563 New energy: -10088.7417675685 LBFGS step = 0.000005256 Function value and RMS = -10088.7417675685 0.0000095474 after 25 LBFGS steps Proposed step size: 0.0000107819 New energy: -10088.7417675639 LBFGS step = 0.000010782 Function value and RMS = -10088.7417675639 0.0000108723 after 26 LBFGS steps Proposed step size: 0.0000409930 New energy: -10088.7417676402 LBFGS step = 0.000040993 Function value and RMS = -10088.7417676402 0.0000199910 after 27 LBFGS steps Proposed step size: 0.0000194080 New energy: -10088.7417675862 LBFGS step = 0.000019408 Function value and RMS = -10088.7417675862 0.0000115361 after 28 LBFGS steps Proposed step size: 0.0000558145 New energy: -10088.7417676076 LBFGS step = 0.000055815 Function value and RMS = -10088.7417676076 0.0000092465 after 29 LBFGS steps Proposed step size: 0.0000328746 New energy: -10088.7417675713 LBFGS step = 0.000032875 Function value and RMS = -10088.7417675713 0.0000104174 after 30 LBFGS steps Proposed step size: 0.0000702972 New energy: -10088.7417676086 LBFGS step = 0.000070297 Function value and RMS = -10088.7417676086 0.0000214527 after 31 LBFGS steps Proposed step size: 0.0000638664 New energy: -10088.7417675601 LBFGS step = 0.000063866 Function value and RMS = -10088.7417675601 0.0000138834 after 32 LBFGS steps Proposed step size: 0.0000172092 New energy: -10088.7417675899 LBFGS step = 0.000017209 Function value and RMS = -10088.7417675899 0.0000083291 after 33 LBFGS steps Proposed step size: 0.0000098924 New energy: -10088.7417675834 LBFGS step = 0.000009892 Function value and RMS = -10088.7417675834 0.0000099595 after 34 LBFGS steps Proposed step size: 0.0000254532 New energy: -10088.7417676141 LBFGS step = 0.000025453 Function value and RMS = -10088.7417676141 0.0000153875 after 35 LBFGS steps Proposed step size: 0.0000527075 New energy: -10088.7417676281 LBFGS step = 0.000052708 Function value and RMS = -10088.7417676281 0.0000120369 after 36 LBFGS steps Proposed step size: 0.0000567534 New energy: -10088.7417676058 LBFGS step = 0.000056753 Function value and RMS = -10088.7417676058 0.0000113938 after 37 LBFGS steps Proposed step size: 0.0000708448 New energy: -10088.7417676207 LBFGS step = 0.000070845 Function value and RMS = -10088.7417676207 0.0000123644 after 38 LBFGS steps Proposed step size: 0.0000080876 New energy: -10088.7417675937 LBFGS step = 0.000008088 Function value and RMS = -10088.7417675937 0.0000108290 after 39 LBFGS steps Proposed step size: 0.0000031222 New energy: -10088.7417675881 LBFGS step = 0.000003122 Function value and RMS = -10088.7417675881 0.0000107060 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0012780437 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000107 Beginning of optimization cycle 204. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85012 -7.79830 -7.90193 -10088.741771519184 -10088.741771507077 -10088.741767588072 Predicted gradient component = -0.0000060536 Function value and RMS = -7.7983018326 0.0000721178 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0046737706 ,factor on device: 0.0046737706 ,G norm: 0.0046737706 Proposed step size: 0.0004673771 D,D2,D3,E+,E-,E = -7.83708 -7.79830 -7.87586 -10088.741771518253 -10088.741771494970 -10088.741767588072 Predicted gradient component = -0.0000116415 New energy: -7.7983018273 LBFGS step = 0.000002184 Function value and RMS = -7.7983018273 0.0000669126 after 1 LBFGS steps Eigenvalue % change = 0.000000067 Diagonal inverse Hessian elements = 0.0002505533 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798302 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798302 0.000000 0.500000 0.002195 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417675871 0.0000107060 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000166625 New energy: -10088.7417676132 LBFGS step = 0.000016662 Function value and RMS = -10088.7417676132 0.0000212412 after 1 LBFGS steps Proposed step size: 0.0000090860 New energy: -10088.7417676197 LBFGS step = 0.000009086 Function value and RMS = -10088.7417676197 0.0000108444 after 2 LBFGS steps Proposed step size: 0.0000251535 New energy: -10088.7417676281 LBFGS step = 0.000025153 Function value and RMS = -10088.7417676281 0.0000098751 after 3 LBFGS steps Proposed step size: 0.0000382376 New energy: -10088.7417676160 LBFGS step = 0.000038238 Function value and RMS = -10088.7417676160 0.0000114875 after 4 LBFGS steps Proposed step size: 0.0000546699 New energy: -10088.7417676244 LBFGS step = 0.000054670 Function value and RMS = -10088.7417676244 0.0000170536 after 5 LBFGS steps Proposed step size: 0.0000726664 New energy: -10088.7417676747 LBFGS step = 0.000072666 Function value and RMS = -10088.7417676747 0.0000141525 after 6 LBFGS steps Proposed step size: 0.0000037948 New energy: -10088.7417675909 LBFGS step = 0.000003795 Function value and RMS = -10088.7417675909 0.0000085014 after 7 LBFGS steps Proposed step size: 0.0000083379 New energy: -10088.7417675965 LBFGS step = 0.000008338 Function value and RMS = -10088.7417675965 0.0000103603 after 8 LBFGS steps Proposed step size: 0.0000158021 New energy: -10088.7417676253 LBFGS step = 0.000015802 Function value and RMS = -10088.7417676253 0.0000133859 after 9 LBFGS steps Proposed step size: 0.0000411448 New energy: -10088.7417675890 LBFGS step = 0.000041145 Function value and RMS = -10088.7417675890 0.0000111377 after 10 LBFGS steps Proposed step size: 0.0000510779 New energy: -10088.7417676058 LBFGS step = 0.000051078 Function value and RMS = -10088.7417676058 0.0000197995 after 11 LBFGS steps Proposed step size: 0.0000267792 New energy: -10088.7417676114 LBFGS step = 0.000026779 Function value and RMS = -10088.7417676114 0.0000100316 after 12 LBFGS steps Proposed step size: 0.0000234668 New energy: -10088.7417675946 LBFGS step = 0.000023467 Function value and RMS = -10088.7417675946 0.0000092173 after 13 LBFGS steps Proposed step size: 0.0000297198 New energy: -10088.7417676179 LBFGS step = 0.000029720 Function value and RMS = -10088.7417676179 0.0000107426 after 14 LBFGS steps Proposed step size: 0.0000513649 New energy: -10088.7417676514 LBFGS step = 0.000051365 Function value and RMS = -10088.7417676514 0.0000265659 after 15 LBFGS steps Proposed step size: 0.0000063122 New energy: -10088.7417675676 LBFGS step = 0.000006312 Function value and RMS = -10088.7417675676 0.0000099435 after 16 LBFGS steps Proposed step size: 0.0000021271 New energy: -10088.7417675704 LBFGS step = 0.000002127 Function value and RMS = -10088.7417675704 0.0000079054 after 17 LBFGS steps Proposed step size: 0.0000137441 New energy: -10088.7417676356 LBFGS step = 0.000013744 Function value and RMS = -10088.7417676356 0.0000100333 after 18 LBFGS steps Proposed step size: 0.0000322024 New energy: -10088.7417675918 LBFGS step = 0.000032202 Function value and RMS = -10088.7417675918 0.0000127084 after 19 LBFGS steps Proposed step size: 0.0000650747 New energy: -10088.7417676123 LBFGS step = 0.000065075 Function value and RMS = -10088.7417676123 0.0000210522 after 20 LBFGS steps Proposed step size: 0.0000033388 New energy: -10088.7417676356 LBFGS step = 0.000003339 Function value and RMS = -10088.7417676356 0.0000078606 after 21 LBFGS steps Proposed step size: 0.0000063599 New energy: -10088.7417676300 LBFGS step = 0.000006360 Function value and RMS = -10088.7417676300 0.0000084306 after 22 LBFGS steps Proposed step size: 0.0000172386 New energy: -10088.7417676067 LBFGS step = 0.000017239 Function value and RMS = -10088.7417676067 0.0000108096 after 23 LBFGS steps Proposed step size: 0.0000371579 New energy: -10088.7417676365 LBFGS step = 0.000037158 Function value and RMS = -10088.7417676365 0.0000215842 after 24 LBFGS steps Proposed step size: 0.0000329970 New energy: -10088.7417675881 LBFGS step = 0.000032997 Function value and RMS = -10088.7417675881 0.0000103489 after 25 LBFGS steps Proposed step size: 0.0000160284 New energy: -10088.7417675983 LBFGS step = 0.000016028 Function value and RMS = -10088.7417675983 0.0000078914 after 26 LBFGS steps Proposed step size: 0.0000225939 New energy: -10088.7417676067 LBFGS step = 0.000022594 Function value and RMS = -10088.7417676067 0.0000106244 after 27 LBFGS steps Proposed step size: 0.0000351609 New energy: -10088.7417675816 LBFGS step = 0.000035161 Function value and RMS = -10088.7417675816 0.0000189348 after 28 LBFGS steps Proposed step size: 0.0000102846 New energy: -10088.7417676952 LBFGS step = 0.000010285 Function value and RMS = -10088.7417676952 0.0000106410 after 29 LBFGS steps Proposed step size: 0.0000214389 New energy: -10088.7417676365 LBFGS step = 0.000021439 Function value and RMS = -10088.7417676365 0.0000084972 after 30 LBFGS steps Proposed step size: 0.0000177098 New energy: -10088.7417676020 LBFGS step = 0.000017710 Function value and RMS = -10088.7417676020 0.0000100963 after 31 LBFGS steps Proposed step size: 0.0000443493 New energy: -10088.7417676151 LBFGS step = 0.000044349 Function value and RMS = -10088.7417676151 0.0000181136 after 32 LBFGS steps Proposed step size: 0.0000389397 New energy: -10088.7417676551 LBFGS step = 0.000038940 Function value and RMS = -10088.7417676551 0.0000104592 after 33 LBFGS steps Proposed step size: 0.0000055305 New energy: -10088.7417676384 LBFGS step = 0.000005531 Function value and RMS = -10088.7417676384 0.0000078450 after 34 LBFGS steps Proposed step size: 0.0000184320 New energy: -10088.7417676635 LBFGS step = 0.000018432 Function value and RMS = -10088.7417676635 0.0000114900 after 35 LBFGS steps Proposed step size: 0.0000268896 New energy: -10088.7417676263 LBFGS step = 0.000026890 Function value and RMS = -10088.7417676263 0.0000169305 after 36 LBFGS steps Proposed step size: 0.0000133151 New energy: -10088.7417676337 LBFGS step = 0.000013315 Function value and RMS = -10088.7417676337 0.0000110522 after 37 LBFGS steps Proposed step size: 0.0000423627 New energy: -10088.7417676868 LBFGS step = 0.000042363 Function value and RMS = -10088.7417676868 0.0000088197 after 38 LBFGS steps Proposed step size: 0.0000207326 New energy: -10088.7417676812 LBFGS step = 0.000020733 Function value and RMS = -10088.7417676812 0.0000103729 after 39 LBFGS steps Proposed step size: 0.0000576982 New energy: -10088.7417676719 LBFGS step = 0.000057698 Function value and RMS = -10088.7417676719 0.0000113141 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0015081092 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000113 Beginning of optimization cycle 205. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74581 -7.79830 -7.69332 -10088.741771534085 -10088.741771555506 -10088.741767671891 Predicted gradient component = 0.0000107102 Function value and RMS = -7.7983026418 0.0000954920 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0061885902 ,factor on device: 0.0061885902 ,G norm: 0.0061885902 Proposed step size: 0.0006188590 D,D2,D3,E+,E-,E = -7.77654 -7.79830 -7.75478 -10088.741771552712 -10088.741771567613 -10088.741767671891 Predicted gradient component = 0.0000074506 New energy: -7.7983026354 LBFGS step = 0.000003830 Function value and RMS = -7.7983026354 0.0001425021 after 1 LBFGS steps Eigenvalue % change = 0.000000082 Diagonal inverse Hessian elements = 0.0002299261 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798303 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798303 0.000000 0.500000 0.002123 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676942 0.0000113141 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000257216 New energy: -10088.7417676374 LBFGS step = 0.000025722 Function value and RMS = -10088.7417676374 0.0000133588 after 1 LBFGS steps Proposed step size: 0.0000093484 New energy: -10088.7417676281 LBFGS step = 0.000009348 Function value and RMS = -10088.7417676281 0.0000105660 after 2 LBFGS steps Proposed step size: 0.0000171498 New energy: -10088.7417675983 LBFGS step = 0.000017150 Function value and RMS = -10088.7417675983 0.0000118840 after 3 LBFGS steps Proposed step size: 0.0000196094 New energy: -10088.7417676682 LBFGS step = 0.000019609 Function value and RMS = -10088.7417676682 0.0000111833 after 4 LBFGS steps Proposed step size: 0.0000237553 New energy: -10088.7417676756 LBFGS step = 0.000023755 Function value and RMS = -10088.7417676756 0.0000096967 after 5 LBFGS steps Proposed step size: 0.0000470448 New energy: -10088.7417676011 LBFGS step = 0.000047045 Function value and RMS = -10088.7417676011 0.0000125903 after 6 LBFGS steps Proposed step size: 0.0000277340 New energy: -10088.7417676048 LBFGS step = 0.000027734 Function value and RMS = -10088.7417676048 0.0000114261 after 7 LBFGS steps Proposed step size: 0.0000081137 New energy: -10088.7417676095 LBFGS step = 0.000008114 Function value and RMS = -10088.7417676095 0.0000092616 after 8 LBFGS steps Proposed step size: 0.0000234683 New energy: -10088.7417675788 LBFGS step = 0.000023468 Function value and RMS = -10088.7417675788 0.0000129083 after 9 LBFGS steps Proposed step size: 0.0000174762 New energy: -10088.7417676030 LBFGS step = 0.000017476 Function value and RMS = -10088.7417676030 0.0000137260 after 10 LBFGS steps Proposed step size: 0.0000086299 New energy: -10088.7417676738 LBFGS step = 0.000008630 Function value and RMS = -10088.7417676738 0.0000099798 after 11 LBFGS steps Proposed step size: 0.0000407946 New energy: -10088.7417676086 LBFGS step = 0.000040795 Function value and RMS = -10088.7417676086 0.0000086914 after 12 LBFGS steps Proposed step size: 0.0000187155 New energy: -10088.7417676104 LBFGS step = 0.000018716 Function value and RMS = -10088.7417676104 0.0000108624 after 13 LBFGS steps Proposed step size: 0.0000233503 New energy: -10088.7417676505 LBFGS step = 0.000023350 Function value and RMS = -10088.7417676505 0.0000104958 after 14 LBFGS steps Proposed step size: 0.0000535321 New energy: -10088.7417676067 LBFGS step = 0.000053532 Function value and RMS = -10088.7417676067 0.0000283733 after 15 LBFGS steps Proposed step size: 0.0000043647 New energy: -10088.7417676849 LBFGS step = 0.000004365 Function value and RMS = -10088.7417676849 0.0000080075 after 16 LBFGS steps Proposed step size: 0.0000038110 New energy: -10088.7417676328 LBFGS step = 0.000003811 Function value and RMS = -10088.7417676328 0.0000068037 after 17 LBFGS steps Proposed step size: 0.0000117426 New energy: -10088.7417676030 LBFGS step = 0.000011743 Function value and RMS = -10088.7417676030 0.0000091146 after 18 LBFGS steps Proposed step size: 0.0000301536 New energy: -10088.7417676393 LBFGS step = 0.000030154 Function value and RMS = -10088.7417676393 0.0000139139 after 19 LBFGS steps Proposed step size: 0.0000443176 New energy: -10088.7417676123 LBFGS step = 0.000044318 Function value and RMS = -10088.7417676123 0.0000093345 after 20 LBFGS steps Proposed step size: 0.0000214010 New energy: -10088.7417676114 LBFGS step = 0.000021401 Function value and RMS = -10088.7417676114 0.0000073574 after 21 LBFGS steps Proposed step size: 0.0000334835 New energy: -10088.7417676514 LBFGS step = 0.000033483 Function value and RMS = -10088.7417676514 0.0000107510 after 22 LBFGS steps Proposed step size: 0.0000124095 New energy: -10088.7417676309 LBFGS step = 0.000012409 Function value and RMS = -10088.7417676309 0.0000120541 after 23 LBFGS steps Proposed step size: 0.0000073303 New energy: -10088.7417676263 LBFGS step = 0.000007330 Function value and RMS = -10088.7417676263 0.0000093181 after 24 LBFGS steps Proposed step size: 0.0000201429 New energy: -10088.7417675983 LBFGS step = 0.000020143 Function value and RMS = -10088.7417675983 0.0000128383 after 25 LBFGS steps Proposed step size: 0.0000137306 New energy: -10088.7417675843 LBFGS step = 0.000013731 Function value and RMS = -10088.7417675843 0.0000105521 after 26 LBFGS steps Proposed step size: 0.0000142160 New energy: -10088.7417676235 LBFGS step = 0.000014216 Function value and RMS = -10088.7417676235 0.0000096359 after 27 LBFGS steps Proposed step size: 0.0000469547 New energy: -10088.7417675462 LBFGS step = 0.000046955 Function value and RMS = -10088.7417675462 0.0000126682 after 28 LBFGS steps Proposed step size: 0.0000352390 New energy: -10088.7417676132 LBFGS step = 0.000035239 Function value and RMS = -10088.7417676132 0.0000177618 after 29 LBFGS steps Proposed step size: 0.0000046888 New energy: -10088.7417676300 LBFGS step = 0.000004689 Function value and RMS = -10088.7417676300 0.0000085619 after 30 LBFGS steps Proposed step size: 0.0000015755 New energy: -10088.7417676505 LBFGS step = 0.000001576 Function value and RMS = -10088.7417676505 0.0000067233 after 31 LBFGS steps Proposed step size: 0.0000103716 New energy: -10088.7417676300 LBFGS step = 0.000010372 Function value and RMS = -10088.7417676300 0.0000087682 after 32 LBFGS steps Proposed step size: 0.0000265594 New energy: -10088.7417676151 LBFGS step = 0.000026559 Function value and RMS = -10088.7417676151 0.0000093549 after 33 LBFGS steps Proposed step size: 0.0000683650 New energy: -10088.7417675918 LBFGS step = 0.000068365 Function value and RMS = -10088.7417675918 0.0000430847 after 34 LBFGS steps Proposed step size: 0.0000156827 New energy: -10088.7417676747 LBFGS step = 0.000015683 Function value and RMS = -10088.7417676747 0.0000075955 after 35 LBFGS steps Proposed step size: 0.0000030491 New energy: -10088.7417676440 LBFGS step = 0.000003049 Function value and RMS = -10088.7417676440 0.0000055686 after 36 LBFGS steps Proposed step size: 0.0000190204 New energy: -10088.7417676458 LBFGS step = 0.000019020 Function value and RMS = -10088.7417676458 0.0000073043 after 37 LBFGS steps Proposed step size: 0.0000188078 New energy: -10088.7417676505 LBFGS step = 0.000018808 Function value and RMS = -10088.7417676505 0.0000102160 after 38 LBFGS steps Proposed step size: 0.0000440950 New energy: -10088.7417675816 LBFGS step = 0.000044095 Function value and RMS = -10088.7417675816 0.0000113070 after 39 LBFGS steps Proposed step size: 0.0000041212 New energy: -10088.7417676579 LBFGS step = 0.000004121 Function value and RMS = -10088.7417676579 0.0000069333 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004531674 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000069 Beginning of optimization cycle 206. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83335 -7.79831 -7.86840 -10088.741771577857 -10088.741771571338 -10088.741767657921 Predicted gradient component = -0.0000032596 Function value and RMS = -7.7983055342 0.0000788814 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0051121001 ,factor on device: 0.0051121001 ,G norm: 0.0051121001 Proposed step size: 0.0005112100 D,D2,D3,E+,E-,E = -7.82125 -7.79831 -7.84419 -10088.741771592759 -10088.741771544330 -10088.741767657921 Predicted gradient component = -0.0000242144 New energy: -7.7983055393 LBFGS step = 0.000002613 Function value and RMS = -7.7983055393 0.0001372536 after 1 LBFGS steps Eigenvalue % change = 0.000000065 Diagonal inverse Hessian elements = 0.0001629278 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798306 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798306 0.000000 0.500000 0.001208 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676421 0.0000069333 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000069550 New energy: -10088.7417676039 LBFGS step = 0.000006955 Function value and RMS = -10088.7417676039 0.0000084685 after 1 LBFGS steps Proposed step size: 0.0000136187 New energy: -10088.7417676188 LBFGS step = 0.000013619 Function value and RMS = -10088.7417676188 0.0000113404 after 2 LBFGS steps Proposed step size: 0.0000288828 New energy: -10088.7417675788 LBFGS step = 0.000028883 Function value and RMS = -10088.7417675788 0.0000093095 after 3 LBFGS steps Proposed step size: 0.0000219526 New energy: -10088.7417676207 LBFGS step = 0.000021953 Function value and RMS = -10088.7417676207 0.0000072017 after 4 LBFGS steps Proposed step size: 0.0000258751 New energy: -10088.7417676561 LBFGS step = 0.000025875 Function value and RMS = -10088.7417676561 0.0000101216 after 5 LBFGS steps Proposed step size: 0.0000120217 New energy: -10088.7417676477 LBFGS step = 0.000012022 Function value and RMS = -10088.7417676477 0.0000098215 after 6 LBFGS steps Proposed step size: 0.0000089978 New energy: -10088.7417676616 LBFGS step = 0.000008998 Function value and RMS = -10088.7417676616 0.0000084380 after 7 LBFGS steps Proposed step size: 0.0000196960 New energy: -10088.7417676514 LBFGS step = 0.000019696 Function value and RMS = -10088.7417676514 0.0000137590 after 8 LBFGS steps Proposed step size: 0.0000129414 New energy: -10088.7417676393 LBFGS step = 0.000012941 Function value and RMS = -10088.7417676393 0.0000094725 after 9 LBFGS steps Proposed step size: 0.0000092777 New energy: -10088.7417676505 LBFGS step = 0.000009278 Function value and RMS = -10088.7417676505 0.0000085889 after 10 LBFGS steps Proposed step size: 0.0000311159 New energy: -10088.7417676579 LBFGS step = 0.000031116 Function value and RMS = -10088.7417676579 0.0000100732 after 11 LBFGS steps Proposed step size: 0.0000318216 New energy: -10088.7417676672 LBFGS step = 0.000031822 Function value and RMS = -10088.7417676672 0.0000191905 after 12 LBFGS steps Proposed step size: 0.0000029935 New energy: -10088.7417676616 LBFGS step = 0.000002994 Function value and RMS = -10088.7417676616 0.0000083192 after 13 LBFGS steps Proposed step size: 0.0000042336 New energy: -10088.7417676784 LBFGS step = 0.000004234 Function value and RMS = -10088.7417676784 0.0000063631 after 14 LBFGS steps Proposed step size: 0.0000136120 New energy: -10088.7417676290 LBFGS step = 0.000013612 Function value and RMS = -10088.7417676290 0.0000088200 after 15 LBFGS steps Proposed step size: 0.0000217289 New energy: -10088.7417676365 LBFGS step = 0.000021729 Function value and RMS = -10088.7417676365 0.0000095469 after 16 LBFGS steps Proposed step size: 0.0000554911 New energy: -10088.7417676188 LBFGS step = 0.000055491 Function value and RMS = -10088.7417676188 0.0000280884 after 17 LBFGS steps Proposed step size: 0.0000186109 New energy: -10088.7417676179 LBFGS step = 0.000018611 Function value and RMS = -10088.7417676179 0.0000082882 after 18 LBFGS steps Proposed step size: 0.0000036477 New energy: -10088.7417675741 LBFGS step = 0.000003648 Function value and RMS = -10088.7417675741 0.0000054636 after 19 LBFGS steps Proposed step size: 0.0000119402 New energy: -10088.7417676114 LBFGS step = 0.000011940 Function value and RMS = -10088.7417676114 0.0000067814 after 20 LBFGS steps Proposed step size: 0.0000192566 New energy: -10088.7417676542 LBFGS step = 0.000019257 Function value and RMS = -10088.7417676542 0.0000125317 after 21 LBFGS steps Proposed step size: 0.0000239959 New energy: -10088.7417676188 LBFGS step = 0.000023996 Function value and RMS = -10088.7417676188 0.0000078082 after 22 LBFGS steps Proposed step size: 0.0000181930 New energy: -10088.7417676281 LBFGS step = 0.000018193 Function value and RMS = -10088.7417676281 0.0000060635 after 23 LBFGS steps Proposed step size: 0.0000234218 New energy: -10088.7417676253 LBFGS step = 0.000023422 Function value and RMS = -10088.7417676253 0.0000135382 after 24 LBFGS steps Proposed step size: 0.0000058948 New energy: -10088.7417675834 LBFGS step = 0.000005895 Function value and RMS = -10088.7417675834 0.0000076015 after 25 LBFGS steps Proposed step size: 0.0000061290 New energy: -10088.7417676933 LBFGS step = 0.000006129 Function value and RMS = -10088.7417676933 0.0000071878 after 26 LBFGS steps Proposed step size: 0.0000170899 New energy: -10088.7417676104 LBFGS step = 0.000017090 Function value and RMS = -10088.7417676104 0.0000079553 after 27 LBFGS steps Proposed step size: 0.0000243907 New energy: -10088.7417676477 LBFGS step = 0.000024391 Function value and RMS = -10088.7417676477 0.0000134568 after 28 LBFGS steps Proposed step size: 0.0000225104 New energy: -10088.7417676002 LBFGS step = 0.000022510 Function value and RMS = -10088.7417676002 0.0000075286 after 29 LBFGS steps Proposed step size: 0.0000177981 New energy: -10088.7417676514 LBFGS step = 0.000017798 Function value and RMS = -10088.7417676514 0.0000064864 after 30 LBFGS steps Proposed step size: 0.0000163774 New energy: -10088.7417676887 LBFGS step = 0.000016377 Function value and RMS = -10088.7417676887 0.0000100704 after 31 LBFGS steps Proposed step size: 0.0000162298 New energy: -10088.7417676030 LBFGS step = 0.000016230 Function value and RMS = -10088.7417676030 0.0000093216 after 32 LBFGS steps Proposed step size: 0.0000098823 New energy: -10088.7417676207 LBFGS step = 0.000009882 Function value and RMS = -10088.7417676207 0.0000073538 after 33 LBFGS steps Proposed step size: 0.0000203376 New energy: -10088.7417675983 LBFGS step = 0.000020338 Function value and RMS = -10088.7417675983 0.0000105652 after 34 LBFGS steps Proposed step size: 0.0000132736 New energy: -10088.7417676225 LBFGS step = 0.000013274 Function value and RMS = -10088.7417676225 0.0000089569 after 35 LBFGS steps Proposed step size: 0.0000093248 New energy: -10088.7417675909 LBFGS step = 0.000009325 Function value and RMS = -10088.7417675909 0.0000077946 after 36 LBFGS steps Proposed step size: 0.0000257169 New energy: -10088.7417676607 LBFGS step = 0.000025717 Function value and RMS = -10088.7417676607 0.0000098847 after 37 LBFGS steps Proposed step size: 0.0000194881 New energy: -10088.7417676672 LBFGS step = 0.000019488 Function value and RMS = -10088.7417676672 0.0000124603 after 38 LBFGS steps Proposed step size: 0.0000025093 New energy: -10088.7417676263 LBFGS step = 0.000002509 Function value and RMS = -10088.7417676263 0.0000079304 after 39 LBFGS steps Proposed step size: 0.0000085972 New energy: -10088.7417676309 LBFGS step = 0.000008597 Function value and RMS = -10088.7417676309 0.0000065598 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007027923 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000066 Beginning of optimization cycle 207. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81566 -7.79834 -7.83298 -10088.741771526635 -10088.741771550849 -10088.741767630912 Predicted gradient component = 0.0000121072 Function value and RMS = -7.7983398269 0.0001637148 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0106099320 ,factor on device: 0.0106099320 ,G norm: 0.0106099320 Proposed step size: 0.0010609932 D,D2,D3,E+,E-,E = -7.80355 -7.79834 -7.80876 -10088.741771544330 -10088.741771521047 -10088.741767630912 Predicted gradient component = -0.0000116415 New energy: -7.7983395839 LBFGS step = 0.000011257 Function value and RMS = -7.7983395839 0.0008763677 after 1 LBFGS steps Eigenvalue % change = 0.000003115 Proposed step size: 0.000009110 D,D2,D3,E+,E-,E = -7.79890 -7.79834 -7.79945 -10088.741771537811 -10088.741771522909 -10088.741767630912 Predicted gradient component = -0.0000074506 New energy: -7.7983398303 LBFGS step = 0.000009110 Function value and RMS = -7.7983398303 0.0000500497 after 2 LBFGS steps Eigenvalue % change = 0.000003159 Diagonal inverse Hessian elements = 0.0001554335 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798340 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798340 0.000000 0.500000 0.002240 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676328 0.0000065598 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000081962 New energy: -10088.7417676589 LBFGS step = 0.000008196 Function value and RMS = -10088.7417676589 0.0000075072 after 1 LBFGS steps Proposed step size: 0.0000301095 New energy: -10088.7417676831 LBFGS step = 0.000030109 Function value and RMS = -10088.7417676831 0.0000140873 after 2 LBFGS steps Proposed step size: 0.0000125974 New energy: -10088.7417676020 LBFGS step = 0.000012597 Function value and RMS = -10088.7417676020 0.0000073923 after 3 LBFGS steps Proposed step size: 0.0000038867 New energy: -10088.7417675843 LBFGS step = 0.000003887 Function value and RMS = -10088.7417675843 0.0000067979 after 4 LBFGS steps Proposed step size: 0.0000120680 New energy: -10088.7417676719 LBFGS step = 0.000012068 Function value and RMS = -10088.7417676719 0.0000088254 after 5 LBFGS steps Proposed step size: 0.0000210413 New energy: -10088.7417676533 LBFGS step = 0.000021041 Function value and RMS = -10088.7417676533 0.0000155342 after 6 LBFGS steps Proposed step size: 0.0000061572 New energy: -10088.7417676719 LBFGS step = 0.000006157 Function value and RMS = -10088.7417676719 0.0000079903 after 7 LBFGS steps Proposed step size: 0.0000115716 New energy: -10088.7417675750 LBFGS step = 0.000011572 Function value and RMS = -10088.7417675750 0.0000063686 after 8 LBFGS steps Proposed step size: 0.0000099420 New energy: -10088.7417676272 LBFGS step = 0.000009942 Function value and RMS = -10088.7417676272 0.0000076721 after 9 LBFGS steps Proposed step size: 0.0000238428 New energy: -10088.7417676104 LBFGS step = 0.000023843 Function value and RMS = -10088.7417676104 0.0000107598 after 10 LBFGS steps Proposed step size: 0.0000401892 New energy: -10088.7417675974 LBFGS step = 0.000040189 Function value and RMS = -10088.7417675974 0.0000203396 after 11 LBFGS steps Proposed step size: 0.0000093387 New energy: -10088.7417676346 LBFGS step = 0.000009339 Function value and RMS = -10088.7417676346 0.0000061012 after 12 LBFGS steps Proposed step size: 0.0000013590 New energy: -10088.7417676635 LBFGS step = 0.000001359 Function value and RMS = -10088.7417676635 0.0000056366 after 13 LBFGS steps Proposed step size: 0.0000072410 New energy: -10088.7417676365 LBFGS step = 0.000007241 Function value and RMS = -10088.7417676365 0.0000074168 after 14 LBFGS steps Proposed step size: 0.0000172675 New energy: -10088.7417676030 LBFGS step = 0.000017268 Function value and RMS = -10088.7417676030 0.0000143354 after 15 LBFGS steps Proposed step size: 0.0000219326 New energy: -10088.7417676356 LBFGS step = 0.000021933 Function value and RMS = -10088.7417676356 0.0000078343 after 16 LBFGS steps Proposed step size: 0.0000156189 New energy: -10088.7417676095 LBFGS step = 0.000015619 Function value and RMS = -10088.7417676095 0.0000059416 after 17 LBFGS steps Proposed step size: 0.0000193956 New energy: -10088.7417676402 LBFGS step = 0.000019396 Function value and RMS = -10088.7417676402 0.0000086669 after 18 LBFGS steps Proposed step size: 0.0000182298 New energy: -10088.7417676905 LBFGS step = 0.000018230 Function value and RMS = -10088.7417676905 0.0000117962 after 19 LBFGS steps Proposed step size: 0.0000048501 New energy: -10088.7417676570 LBFGS step = 0.000004850 Function value and RMS = -10088.7417676570 0.0000077116 after 20 LBFGS steps Proposed step size: 0.0000080217 New energy: -10088.7417676272 LBFGS step = 0.000008022 Function value and RMS = -10088.7417676272 0.0000069275 after 21 LBFGS steps Proposed step size: 0.0000104945 New energy: -10088.7417675722 LBFGS step = 0.000010494 Function value and RMS = -10088.7417675722 0.0000093084 after 22 LBFGS steps Proposed step size: 0.0000182115 New energy: -10088.7417676365 LBFGS step = 0.000018212 Function value and RMS = -10088.7417676365 0.0000083519 after 23 LBFGS steps Proposed step size: 0.0000344399 New energy: -10088.7417675843 LBFGS step = 0.000034440 Function value and RMS = -10088.7417675843 0.0000185405 after 24 LBFGS steps Proposed step size: 0.0000230551 New energy: -10088.7417675797 LBFGS step = 0.000023055 Function value and RMS = -10088.7417675797 0.0000065583 after 25 LBFGS steps Proposed step size: 0.0000015968 New energy: -10088.7417675955 LBFGS step = 0.000001597 Function value and RMS = -10088.7417675955 0.0000057757 after 26 LBFGS steps Proposed step size: 0.0000091979 New energy: -10088.7417676225 LBFGS step = 0.000009198 Function value and RMS = -10088.7417676225 0.0000083845 after 27 LBFGS steps Proposed step size: 0.0000251948 New energy: -10088.7417676719 LBFGS step = 0.000025195 Function value and RMS = -10088.7417676719 0.0000182666 after 28 LBFGS steps Proposed step size: 0.0000010075 New energy: -10088.7417676412 LBFGS step = 0.000001007 Function value and RMS = -10088.7417676412 0.0000072306 after 29 LBFGS steps Proposed step size: 0.0000089756 New energy: -10088.7417676570 LBFGS step = 0.000008976 Function value and RMS = -10088.7417676570 0.0000058199 after 30 LBFGS steps Proposed step size: 0.0000156668 New energy: -10088.7417676123 LBFGS step = 0.000015667 Function value and RMS = -10088.7417676123 0.0000072814 after 31 LBFGS steps Proposed step size: 0.0000234078 New energy: -10088.7417676104 LBFGS step = 0.000023408 Function value and RMS = -10088.7417676104 0.0000099889 after 32 LBFGS steps Proposed step size: 0.0000476977 New energy: -10088.7417676281 LBFGS step = 0.000047698 Function value and RMS = -10088.7417676281 0.0000156343 after 33 LBFGS steps Proposed step size: 0.0000075590 New energy: -10088.7417677073 LBFGS step = 0.000007559 Function value and RMS = -10088.7417677073 0.0000058596 after 34 LBFGS steps Proposed step size: 0.0000032697 New energy: -10088.7417676318 LBFGS step = 0.000003270 Function value and RMS = -10088.7417676318 0.0000063544 after 35 LBFGS steps Proposed step size: 0.0000073825 New energy: -10088.7417676132 LBFGS step = 0.000007383 Function value and RMS = -10088.7417676132 0.0000086193 after 36 LBFGS steps Proposed step size: 0.0000254298 New energy: -10088.7417676505 LBFGS step = 0.000025430 Function value and RMS = -10088.7417676505 0.0000204525 after 37 LBFGS steps Proposed step size: 0.0000143721 New energy: -10088.7417676290 LBFGS step = 0.000014372 Function value and RMS = -10088.7417676290 0.0000079163 after 38 LBFGS steps Proposed step size: 0.0000166652 New energy: -10088.7417675862 LBFGS step = 0.000016665 Function value and RMS = -10088.7417675862 0.0000062819 after 39 LBFGS steps Proposed step size: 0.0000203239 New energy: -10088.7417676700 LBFGS step = 0.000020324 Function value and RMS = -10088.7417676700 0.0000076517 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0013849767 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000077 Beginning of optimization cycle 208. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73743 -7.79834 -7.67652 -10088.741771530360 -10088.741771547124 -10088.741767670028 Predicted gradient component = 0.0000083819 Function value and RMS = -7.7983407951 0.0001297090 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0084061032 ,factor on device: 0.0084061032 ,G norm: 0.0084061032 Proposed step size: 0.0008406103 D,D2,D3,E+,E-,E = -7.73557 -7.79834 -7.67279 -10088.741771563888 -10088.741771511734 -10088.741767670028 Predicted gradient component = -0.0000260770 New energy: -7.7983407220 LBFGS step = 0.000007066 Function value and RMS = -7.7983407220 0.0003549619 after 1 LBFGS steps Eigenvalue % change = 0.000000937 Proposed step size: 0.000004703 D,D2,D3,E+,E-,E = -7.75605 -7.79834 -7.71377 -10088.741771558300 -10088.741771537811 -10088.741767670028 Predicted gradient component = -0.0000102445 New energy: -7.7983407861 LBFGS step = 0.000004703 Function value and RMS = -7.7983407861 0.0000491814 after 2 LBFGS steps Eigenvalue % change = 0.000000822 Diagonal inverse Hessian elements = 0.0002100418 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798341 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798341 -0.000000 0.500000 0.001525 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676914 0.0000076517 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000249430 New energy: -10088.7417677036 LBFGS step = 0.000024943 Function value and RMS = -10088.7417677036 0.0000090220 after 1 LBFGS steps Proposed step size: 0.0000503107 New energy: -10088.7417676430 LBFGS step = 0.000050311 Function value and RMS = -10088.7417676430 0.0000285150 after 2 LBFGS steps Proposed step size: 0.0000143922 New energy: -10088.7417676570 LBFGS step = 0.000014392 Function value and RMS = -10088.7417676570 0.0000067808 after 3 LBFGS steps Proposed step size: 0.0000055620 New energy: -10088.7417676272 LBFGS step = 0.000005562 Function value and RMS = -10088.7417676272 0.0000055053 after 4 LBFGS steps Proposed step size: 0.0000020274 New energy: -10088.7417676616 LBFGS step = 0.000002027 Function value and RMS = -10088.7417676616 0.0000072818 after 5 LBFGS steps Proposed step size: 0.0000160230 New energy: -10088.7417676980 LBFGS step = 0.000016023 Function value and RMS = -10088.7417676980 0.0000104109 after 6 LBFGS steps Proposed step size: 0.0000387535 New energy: -10088.7417676402 LBFGS step = 0.000038753 Function value and RMS = -10088.7417676402 0.0000131946 after 7 LBFGS steps Proposed step size: 0.0000125830 New energy: -10088.7417676337 LBFGS step = 0.000012583 Function value and RMS = -10088.7417676337 0.0000064432 after 8 LBFGS steps Proposed step size: 0.0000152464 New energy: -10088.7417676337 LBFGS step = 0.000015246 Function value and RMS = -10088.7417676337 0.0000070257 after 9 LBFGS steps Proposed step size: 0.0000136678 New energy: -10088.7417675816 LBFGS step = 0.000013668 Function value and RMS = -10088.7417675816 0.0000082766 after 10 LBFGS steps Proposed step size: 0.0000295920 New energy: -10088.7417676365 LBFGS step = 0.000029592 Function value and RMS = -10088.7417676365 0.0000172596 after 11 LBFGS steps Proposed step size: 0.0000016909 New energy: -10088.7417676412 LBFGS step = 0.000001691 Function value and RMS = -10088.7417676412 0.0000063769 after 12 LBFGS steps Proposed step size: 0.0000018311 New energy: -10088.7417676346 LBFGS step = 0.000001831 Function value and RMS = -10088.7417676346 0.0000058638 after 13 LBFGS steps Proposed step size: 0.0000052623 New energy: -10088.7417676877 LBFGS step = 0.000005262 Function value and RMS = -10088.7417676877 0.0000074846 after 14 LBFGS steps Proposed step size: 0.0000199974 New energy: -10088.7417676523 LBFGS step = 0.000019997 Function value and RMS = -10088.7417676523 0.0000123755 after 15 LBFGS steps Proposed step size: 0.0000226933 New energy: -10088.7417676216 LBFGS step = 0.000022693 Function value and RMS = -10088.7417676216 0.0000072616 after 16 LBFGS steps Proposed step size: 0.0000138354 New energy: -10088.7417676440 LBFGS step = 0.000013835 Function value and RMS = -10088.7417676440 0.0000055539 after 17 LBFGS steps Proposed step size: 0.0000208119 New energy: -10088.7417676775 LBFGS step = 0.000020812 Function value and RMS = -10088.7417676775 0.0000091891 after 18 LBFGS steps Proposed step size: 0.0000138397 New energy: -10088.7417675778 LBFGS step = 0.000013840 Function value and RMS = -10088.7417675778 0.0000108999 after 19 LBFGS steps Proposed step size: 0.0000028893 New energy: -10088.7417675750 LBFGS step = 0.000002889 Function value and RMS = -10088.7417675750 0.0000075018 after 20 LBFGS steps Proposed step size: 0.0000075595 New energy: -10088.7417676514 LBFGS step = 0.000007560 Function value and RMS = -10088.7417676514 0.0000070344 after 21 LBFGS steps Proposed step size: 0.0000084057 New energy: -10088.7417675899 LBFGS step = 0.000008406 Function value and RMS = -10088.7417675899 0.0000090842 after 22 LBFGS steps Proposed step size: 0.0000101211 New energy: -10088.7417676393 LBFGS step = 0.000010121 Function value and RMS = -10088.7417676393 0.0000080757 after 23 LBFGS steps Proposed step size: 0.0000335994 New energy: -10088.7417676290 LBFGS step = 0.000033599 Function value and RMS = -10088.7417676290 0.0000207377 after 24 LBFGS steps Proposed step size: 0.0000095105 New energy: -10088.7417676905 LBFGS step = 0.000009510 Function value and RMS = -10088.7417676905 0.0000061153 after 25 LBFGS steps Proposed step size: 0.0000013674 New energy: -10088.7417676793 LBFGS step = 0.000001367 Function value and RMS = -10088.7417676793 0.0000051974 after 26 LBFGS steps Proposed step size: 0.0000124284 New energy: -10088.7417676654 LBFGS step = 0.000012428 Function value and RMS = -10088.7417676654 0.0000083166 after 27 LBFGS steps Proposed step size: 0.0000269514 New energy: -10088.7417676849 LBFGS step = 0.000026951 Function value and RMS = -10088.7417676849 0.0000197242 after 28 LBFGS steps Proposed step size: 0.0000043660 New energy: -10088.7417676402 LBFGS step = 0.000004366 Function value and RMS = -10088.7417676402 0.0000061352 after 29 LBFGS steps Proposed step size: 0.0000047995 New energy: -10088.7417676533 LBFGS step = 0.000004800 Function value and RMS = -10088.7417676533 0.0000046223 after 30 LBFGS steps Proposed step size: 0.0000163804 New energy: -10088.7417676607 LBFGS step = 0.000016380 Function value and RMS = -10088.7417676607 0.0000065276 after 31 LBFGS steps Proposed step size: 0.0000164960 New energy: -10088.7417677222 LBFGS step = 0.000016496 Function value and RMS = -10088.7417677222 0.0000074235 after 32 LBFGS steps Proposed step size: 0.0000430810 New energy: -10088.7417676598 LBFGS step = 0.000043081 Function value and RMS = -10088.7417676598 0.0000306361 after 33 LBFGS steps Proposed step size: 0.0000096956 New energy: -10088.7417676989 LBFGS step = 0.000009696 Function value and RMS = -10088.7417676989 0.0000061329 after 34 LBFGS steps Proposed step size: 0.0000012835 New energy: -10088.7417676505 LBFGS step = 0.000001284 Function value and RMS = -10088.7417676505 0.0000045551 after 35 LBFGS steps Proposed step size: 0.0000067830 New energy: -10088.7417676495 LBFGS step = 0.000006783 Function value and RMS = -10088.7417676495 0.0000061474 after 36 LBFGS steps Proposed step size: 0.0000141396 New energy: -10088.7417676691 LBFGS step = 0.000014140 Function value and RMS = -10088.7417676691 0.0000090450 after 37 LBFGS steps Proposed step size: 0.0000244724 New energy: -10088.7417676141 LBFGS step = 0.000024472 Function value and RMS = -10088.7417676141 0.0000071745 after 38 LBFGS steps Proposed step size: 0.0000073737 New energy: -10088.7417677054 LBFGS step = 0.000007374 Function value and RMS = -10088.7417677054 0.0000049480 after 39 LBFGS steps Proposed step size: 0.0000129020 New energy: -10088.7417676505 LBFGS step = 0.000012902 Function value and RMS = -10088.7417676505 0.0000067569 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0010927696 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000068 Beginning of optimization cycle 209. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.86595 -7.79835 -7.93356 -10088.741771562025 -10088.741771604866 -10088.741767650470 Predicted gradient component = 0.0000214204 Function value and RMS = -7.7983459175 0.0000461342 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0029898405 ,factor on device: 0.0029898405 ,G norm: 0.0029898405 Proposed step size: 0.0002989841 D,D2,D3,E+,E-,E = -7.84919 -7.79835 -7.90003 -10088.741771558300 -10088.741771591827 -10088.741767650470 Predicted gradient component = 0.0000167638 New energy: -7.7983458944 LBFGS step = 0.000000894 Function value and RMS = -7.7983458944 0.0000424062 after 1 LBFGS steps Eigenvalue % change = 0.000000296 Diagonal inverse Hessian elements = 0.0003373437 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798346 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798346 -0.000000 0.500000 0.020842 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676486 0.0000067569 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000105076 New energy: -10088.7417677166 LBFGS step = 0.000010508 Function value and RMS = -10088.7417677166 0.0000106923 after 1 LBFGS steps Proposed step size: 0.0000068558 New energy: -10088.7417676169 LBFGS step = 0.000006856 Function value and RMS = -10088.7417676169 0.0000069635 after 2 LBFGS steps Proposed step size: 0.0000139715 New energy: -10088.7417676914 LBFGS step = 0.000013971 Function value and RMS = -10088.7417676914 0.0000057990 after 3 LBFGS steps Proposed step size: 0.0000094932 New energy: -10088.7417676523 LBFGS step = 0.000009493 Function value and RMS = -10088.7417676523 0.0000079716 after 4 LBFGS steps Proposed step size: 0.0000147811 New energy: -10088.7417676225 LBFGS step = 0.000014781 Function value and RMS = -10088.7417676225 0.0000070756 after 5 LBFGS steps Proposed step size: 0.0000205011 New energy: -10088.7417676486 LBFGS step = 0.000020501 Function value and RMS = -10088.7417676486 0.0000098054 after 6 LBFGS steps Proposed step size: 0.0000157689 New energy: -10088.7417676859 LBFGS step = 0.000015769 Function value and RMS = -10088.7417676859 0.0000078302 after 7 LBFGS steps Proposed step size: 0.0000023077 New energy: -10088.7417676253 LBFGS step = 0.000002308 Function value and RMS = -10088.7417676253 0.0000063716 after 8 LBFGS steps Proposed step size: 0.0000083916 New energy: -10088.7417676970 LBFGS step = 0.000008392 Function value and RMS = -10088.7417676970 0.0000070514 after 9 LBFGS steps Proposed step size: 0.0000180073 New energy: -10088.7417676989 LBFGS step = 0.000018007 Function value and RMS = -10088.7417676989 0.0000128799 after 10 LBFGS steps Proposed step size: 0.0000077029 New energy: -10088.7417676290 LBFGS step = 0.000007703 Function value and RMS = -10088.7417676290 0.0000069186 after 11 LBFGS steps Proposed step size: 0.0000175051 New energy: -10088.7417675853 LBFGS step = 0.000017505 Function value and RMS = -10088.7417675853 0.0000056419 after 12 LBFGS steps Proposed step size: 0.0000110846 New energy: -10088.7417676914 LBFGS step = 0.000011085 Function value and RMS = -10088.7417676914 0.0000062460 after 13 LBFGS steps Proposed step size: 0.0000288837 New energy: -10088.7417676644 LBFGS step = 0.000028884 Function value and RMS = -10088.7417676644 0.0000142551 after 14 LBFGS steps Proposed step size: 0.0000200087 New energy: -10088.7417676160 LBFGS step = 0.000020009 Function value and RMS = -10088.7417676160 0.0000067837 after 15 LBFGS steps Proposed step size: 0.0000024133 New energy: -10088.7417676747 LBFGS step = 0.000002413 Function value and RMS = -10088.7417676747 0.0000049447 after 16 LBFGS steps Proposed step size: 0.0000017566 New energy: -10088.7417676616 LBFGS step = 0.000001757 Function value and RMS = -10088.7417676616 0.0000070446 after 17 LBFGS steps Proposed step size: 0.0000147944 New energy: -10088.7417676458 LBFGS step = 0.000014794 Function value and RMS = -10088.7417676458 0.0000116148 after 18 LBFGS steps Proposed step size: 0.0000075559 New energy: -10088.7417676486 LBFGS step = 0.000007556 Function value and RMS = -10088.7417676486 0.0000072956 after 19 LBFGS steps Proposed step size: 0.0000255725 New energy: -10088.7417676821 LBFGS step = 0.000025572 Function value and RMS = -10088.7417676821 0.0000057438 after 20 LBFGS steps Proposed step size: 0.0000104498 New energy: -10088.7417676467 LBFGS step = 0.000010450 Function value and RMS = -10088.7417676467 0.0000064996 after 21 LBFGS steps Proposed step size: 0.0000313654 New energy: -10088.7417676467 LBFGS step = 0.000031365 Function value and RMS = -10088.7417676467 0.0000124811 after 22 LBFGS steps Proposed step size: 0.0000027136 New energy: -10088.7417676542 LBFGS step = 0.000002714 Function value and RMS = -10088.7417676542 0.0000063884 after 23 LBFGS steps Proposed step size: 0.0000036022 New energy: -10088.7417676970 LBFGS step = 0.000003602 Function value and RMS = -10088.7417676970 0.0000061353 after 24 LBFGS steps Proposed step size: 0.0000040774 New energy: -10088.7417677138 LBFGS step = 0.000004077 Function value and RMS = -10088.7417677138 0.0000075857 after 25 LBFGS steps Proposed step size: 0.0000245957 New energy: -10088.7417676542 LBFGS step = 0.000024596 Function value and RMS = -10088.7417676542 0.0000181511 after 26 LBFGS steps Proposed step size: 0.0000032006 New energy: -10088.7417676812 LBFGS step = 0.000003201 Function value and RMS = -10088.7417676812 0.0000063687 after 27 LBFGS steps Proposed step size: 0.0000103448 New energy: -10088.7417676887 LBFGS step = 0.000010345 Function value and RMS = -10088.7417676887 0.0000046656 after 28 LBFGS steps Proposed step size: 0.0000161364 New energy: -10088.7417676356 LBFGS step = 0.000016136 Function value and RMS = -10088.7417676356 0.0000060918 after 29 LBFGS steps Proposed step size: 0.0000157566 New energy: -10088.7417677045 LBFGS step = 0.000015757 Function value and RMS = -10088.7417677045 0.0000069238 after 30 LBFGS steps Proposed step size: 0.0000359714 New energy: -10088.7417676765 LBFGS step = 0.000035971 Function value and RMS = -10088.7417676765 0.0000241455 after 31 LBFGS steps Proposed step size: 0.0000113374 New energy: -10088.7417676402 LBFGS step = 0.000011337 Function value and RMS = -10088.7417676402 0.0000054947 after 32 LBFGS steps Proposed step size: 0.0000048110 New energy: -10088.7417676700 LBFGS step = 0.000004811 Function value and RMS = -10088.7417676700 0.0000044661 after 33 LBFGS steps Proposed step size: 0.0000016987 New energy: -10088.7417676775 LBFGS step = 0.000001699 Function value and RMS = -10088.7417676775 0.0000062517 after 34 LBFGS steps Proposed step size: 0.0000113167 New energy: -10088.7417676356 LBFGS step = 0.000011317 Function value and RMS = -10088.7417676356 0.0000121390 after 35 LBFGS steps Proposed step size: 0.0000138061 New energy: -10088.7417676551 LBFGS step = 0.000013806 Function value and RMS = -10088.7417676551 0.0000067049 after 36 LBFGS steps Proposed step size: 0.0000224815 New energy: -10088.7417676048 LBFGS step = 0.000022481 Function value and RMS = -10088.7417676048 0.0000052513 after 37 LBFGS steps Proposed step size: 0.0000177294 New energy: -10088.7417676384 LBFGS step = 0.000017729 Function value and RMS = -10088.7417676384 0.0000069336 after 38 LBFGS steps Proposed step size: 0.0000293601 New energy: -10088.7417676607 LBFGS step = 0.000029360 Function value and RMS = -10088.7417676607 0.0000123177 after 39 LBFGS steps Proposed step size: 0.0000014828 New energy: -10088.7417676458 LBFGS step = 0.000001483 Function value and RMS = -10088.7417676458 0.0000060578 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003680766 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000061 Beginning of optimization cycle 210. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.83149 -7.79835 -7.86463 -10088.741771567613 -10088.741771555506 -10088.741767645814 Predicted gradient component = -0.0000060536 Function value and RMS = -7.7983516471 0.0000536735 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0034784397 ,factor on device: 0.0034784397 ,G norm: 0.0034784397 Proposed step size: 0.0003478440 D,D2,D3,E+,E-,E = -7.85850 -7.79835 -7.91865 -10088.741771579720 -10088.741771570407 -10088.741767645814 Predicted gradient component = -0.0000046566 New energy: -7.7983516386 LBFGS step = 0.000001210 Function value and RMS = -7.7983516386 0.0000449980 after 1 LBFGS steps Eigenvalue % change = 0.000000109 Diagonal inverse Hessian elements = 0.0002245522 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798352 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798352 -0.000000 0.500000 0.000090 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676300 0.0000060578 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000027548 New energy: -10088.7417676011 LBFGS step = 0.000002755 Function value and RMS = -10088.7417676011 0.0000057391 after 1 LBFGS steps Proposed step size: 0.0000045345 New energy: -10088.7417677203 LBFGS step = 0.000004535 Function value and RMS = -10088.7417677203 0.0000067245 after 2 LBFGS steps Proposed step size: 0.0000202843 New energy: -10088.7417676942 LBFGS step = 0.000020284 Function value and RMS = -10088.7417676942 0.0000124003 after 3 LBFGS steps Proposed step size: 0.0000203007 New energy: -10088.7417676477 LBFGS step = 0.000020301 Function value and RMS = -10088.7417676477 0.0000065136 after 4 LBFGS steps Proposed step size: 0.0000115415 New energy: -10088.7417676272 LBFGS step = 0.000011541 Function value and RMS = -10088.7417676272 0.0000051557 after 5 LBFGS steps Proposed step size: 0.0000196781 New energy: -10088.7417676812 LBFGS step = 0.000019678 Function value and RMS = -10088.7417676812 0.0000075701 after 6 LBFGS steps Proposed step size: 0.0000164826 New energy: -10088.7417676700 LBFGS step = 0.000016483 Function value and RMS = -10088.7417676700 0.0000114637 after 7 LBFGS steps Proposed step size: 0.0000028617 New energy: -10088.7417676551 LBFGS step = 0.000002862 Function value and RMS = -10088.7417676551 0.0000071631 after 8 LBFGS steps Proposed step size: 0.0000062150 New energy: -10088.7417676924 LBFGS step = 0.000006215 Function value and RMS = -10088.7417676924 0.0000058108 after 9 LBFGS steps Proposed step size: 0.0000066085 New energy: -10088.7417676626 LBFGS step = 0.000006608 Function value and RMS = -10088.7417676626 0.0000066054 after 10 LBFGS steps Proposed step size: 0.0000291862 New energy: -10088.7417676924 LBFGS step = 0.000029186 Function value and RMS = -10088.7417676924 0.0000135684 after 11 LBFGS steps Proposed step size: 0.0000085729 New energy: -10088.7417676328 LBFGS step = 0.000008573 Function value and RMS = -10088.7417676328 0.0000064850 after 12 LBFGS steps Proposed step size: 0.0000030983 New energy: -10088.7417676961 LBFGS step = 0.000003098 Function value and RMS = -10088.7417676961 0.0000058491 after 13 LBFGS steps Proposed step size: 0.0000111500 New energy: -10088.7417676765 LBFGS step = 0.000011150 Function value and RMS = -10088.7417676765 0.0000072163 after 14 LBFGS steps Proposed step size: 0.0000195697 New energy: -10088.7417676356 LBFGS step = 0.000019570 Function value and RMS = -10088.7417676356 0.0000153655 after 15 LBFGS steps Proposed step size: 0.0000038554 New energy: -10088.7417676765 LBFGS step = 0.000003855 Function value and RMS = -10088.7417676765 0.0000069783 after 16 LBFGS steps Proposed step size: 0.0000074413 New energy: -10088.7417677268 LBFGS step = 0.000007441 Function value and RMS = -10088.7417677268 0.0000051710 after 17 LBFGS steps Proposed step size: 0.0000086006 New energy: -10088.7417676570 LBFGS step = 0.000008601 Function value and RMS = -10088.7417676570 0.0000062622 after 18 LBFGS steps Proposed step size: 0.0000189991 New energy: -10088.7417676859 LBFGS step = 0.000018999 Function value and RMS = -10088.7417676859 0.0000073455 after 19 LBFGS steps Proposed step size: 0.0000429761 New energy: -10088.7417677240 LBFGS step = 0.000042976 Function value and RMS = -10088.7417677240 0.0000325933 after 20 LBFGS steps Proposed step size: 0.0000118179 New energy: -10088.7417676579 LBFGS step = 0.000011818 Function value and RMS = -10088.7417676579 0.0000064789 after 21 LBFGS steps Proposed step size: 0.0000006578 New energy: -10088.7417676523 LBFGS step = 0.000000658 Function value and RMS = -10088.7417676523 0.0000047756 after 22 LBFGS steps Proposed step size: 0.0000101646 New energy: -10088.7417676495 LBFGS step = 0.000010165 Function value and RMS = -10088.7417676495 0.0000062652 after 23 LBFGS steps Proposed step size: 0.0000166058 New energy: -10088.7417676626 LBFGS step = 0.000016606 Function value and RMS = -10088.7417676626 0.0000078115 after 24 LBFGS steps Proposed step size: 0.0000432705 New energy: -10088.7417676561 LBFGS step = 0.000043271 Function value and RMS = -10088.7417676561 0.0000182142 after 25 LBFGS steps Proposed step size: 0.0000026066 New energy: -10088.7417677054 LBFGS step = 0.000002607 Function value and RMS = -10088.7417677054 0.0000053697 after 26 LBFGS steps Proposed step size: 0.0000010692 New energy: -10088.7417676738 LBFGS step = 0.000001069 Function value and RMS = -10088.7417676738 0.0000051323 after 27 LBFGS steps Proposed step size: 0.0000084145 New energy: -10088.7417676952 LBFGS step = 0.000008414 Function value and RMS = -10088.7417676952 0.0000066249 after 28 LBFGS steps Proposed step size: 0.0000191048 New energy: -10088.7417677017 LBFGS step = 0.000019105 Function value and RMS = -10088.7417677017 0.0000140521 after 29 LBFGS steps Proposed step size: 0.0000134840 New energy: -10088.7417677389 LBFGS step = 0.000013484 Function value and RMS = -10088.7417677389 0.0000065753 after 30 LBFGS steps Proposed step size: 0.0000089959 New energy: -10088.7417676728 LBFGS step = 0.000008996 Function value and RMS = -10088.7417676728 0.0000050171 after 31 LBFGS steps Proposed step size: 0.0000108130 New energy: -10088.7417676998 LBFGS step = 0.000010813 Function value and RMS = -10088.7417676998 0.0000063276 after 32 LBFGS steps Proposed step size: 0.0000153950 New energy: -10088.7417676523 LBFGS step = 0.000015395 Function value and RMS = -10088.7417676523 0.0000106259 after 33 LBFGS steps Proposed step size: 0.0000113507 New energy: -10088.7417677110 LBFGS step = 0.000011351 Function value and RMS = -10088.7417677110 0.0000064489 after 34 LBFGS steps Proposed step size: 0.0000065018 New energy: -10088.7417676412 LBFGS step = 0.000006502 Function value and RMS = -10088.7417676412 0.0000049769 after 35 LBFGS steps Proposed step size: 0.0000076443 New energy: -10088.7417676598 LBFGS step = 0.000007644 Function value and RMS = -10088.7417676598 0.0000075592 after 36 LBFGS steps Proposed step size: 0.0000080300 New energy: -10088.7417676887 LBFGS step = 0.000008030 Function value and RMS = -10088.7417676887 0.0000071955 after 37 LBFGS steps Proposed step size: 0.0000091649 New energy: -10088.7417676253 LBFGS step = 0.000009165 Function value and RMS = -10088.7417676253 0.0000059990 after 38 LBFGS steps Proposed step size: 0.0000219249 New energy: -10088.7417676607 LBFGS step = 0.000021925 Function value and RMS = -10088.7417676607 0.0000135194 after 39 LBFGS steps Proposed step size: 0.0000064302 New energy: -10088.7417676356 LBFGS step = 0.000006430 Function value and RMS = -10088.7417676356 0.0000060555 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003348225 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000061 Beginning of optimization cycle 211. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.71321 -7.79834 -7.62808 -10088.741771481000 -10088.741771503352 -10088.741767635569 Predicted gradient component = 0.0000111759 Function value and RMS = -7.7983436556 0.0000686852 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0044513085 ,factor on device: 0.0044513085 ,G norm: 0.0044513085 Proposed step size: 0.0004451308 D,D2,D3,E+,E-,E = -7.73743 -7.79834 -7.67651 -10088.741771504283 -10088.741771504283 -10088.741767635569 Predicted gradient component = 0.0000000000 New energy: -7.7983436557 LBFGS step = 0.000001981 Function value and RMS = -7.7983436557 0.0000694070 after 1 LBFGS steps Eigenvalue % change = 0.000000001 Diagonal inverse Hessian elements = 0.0002208839 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798344 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798344 -0.000000 0.500000 0.000794 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676104 0.0000060555 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000012107 New energy: -10088.7417676486 LBFGS step = 0.000001211 Function value and RMS = -10088.7417676486 0.0000054434 after 1 LBFGS steps Proposed step size: 0.0000109567 New energy: -10088.7417676281 LBFGS step = 0.000010957 Function value and RMS = -10088.7417676281 0.0000065868 after 2 LBFGS steps Proposed step size: 0.0000170050 New energy: -10088.7417676775 LBFGS step = 0.000017005 Function value and RMS = -10088.7417676775 0.0000163450 after 3 LBFGS steps Proposed step size: 0.0000020795 New energy: -10088.7417676244 LBFGS step = 0.000002079 Function value and RMS = -10088.7417676244 0.0000066540 after 4 LBFGS steps Proposed step size: 0.0000059318 New energy: -10088.7417676905 LBFGS step = 0.000005932 Function value and RMS = -10088.7417676905 0.0000045925 after 5 LBFGS steps Proposed step size: 0.0000114671 New energy: -10088.7417676579 LBFGS step = 0.000011467 Function value and RMS = -10088.7417676579 0.0000062674 after 6 LBFGS steps Proposed step size: 0.0000141866 New energy: -10088.7417676179 LBFGS step = 0.000014187 Function value and RMS = -10088.7417676179 0.0000069394 after 7 LBFGS steps Proposed step size: 0.0000328627 New energy: -10088.7417676644 LBFGS step = 0.000032863 Function value and RMS = -10088.7417676644 0.0000285121 after 8 LBFGS steps Proposed step size: 0.0000030328 New energy: -10088.7417676849 LBFGS step = 0.000003033 Function value and RMS = -10088.7417676849 0.0000062215 after 9 LBFGS steps Proposed step size: 0.0000007011 New energy: -10088.7417677129 LBFGS step = 0.000000701 Function value and RMS = -10088.7417677129 0.0000041447 after 10 LBFGS steps Proposed step size: 0.0000057648 New energy: -10088.7417676877 LBFGS step = 0.000005765 Function value and RMS = -10088.7417676877 0.0000052203 after 11 LBFGS steps Proposed step size: 0.0000103576 New energy: -10088.7417676374 LBFGS step = 0.000010358 Function value and RMS = -10088.7417676374 0.0000058588 after 12 LBFGS steps Proposed step size: 0.0000310950 New energy: -10088.7417677157 LBFGS step = 0.000031095 Function value and RMS = -10088.7417677157 0.0000214167 after 13 LBFGS steps Proposed step size: 0.0000022397 New energy: -10088.7417676635 LBFGS step = 0.000002240 Function value and RMS = -10088.7417676635 0.0000046468 after 14 LBFGS steps Proposed step size: 0.0000008533 New energy: -10088.7417676440 LBFGS step = 0.000000853 Function value and RMS = -10088.7417676440 0.0000040607 after 15 LBFGS steps Proposed step size: 0.0000081423 New energy: -10088.7417675992 LBFGS step = 0.000008142 Function value and RMS = -10088.7417675992 0.0000055508 after 16 LBFGS steps Proposed step size: 0.0000147810 New energy: -10088.7417677203 LBFGS step = 0.000014781 Function value and RMS = -10088.7417677203 0.0000147784 after 17 LBFGS steps Proposed step size: 0.0000042988 New energy: -10088.7417677036 LBFGS step = 0.000004299 Function value and RMS = -10088.7417677036 0.0000057551 after 18 LBFGS steps Proposed step size: 0.0000049765 New energy: -10088.7417676989 LBFGS step = 0.000004976 Function value and RMS = -10088.7417676989 0.0000042979 after 19 LBFGS steps Proposed step size: 0.0000079253 New energy: -10088.7417676765 LBFGS step = 0.000007925 Function value and RMS = -10088.7417676765 0.0000053804 after 20 LBFGS steps Proposed step size: 0.0000125919 New energy: -10088.7417676672 LBFGS step = 0.000012592 Function value and RMS = -10088.7417676672 0.0000062853 after 21 LBFGS steps Proposed step size: 0.0000258941 New energy: -10088.7417676616 LBFGS step = 0.000025894 Function value and RMS = -10088.7417676616 0.0000240045 after 22 LBFGS steps Proposed step size: 0.0000052321 New energy: -10088.7417676738 LBFGS step = 0.000005232 Function value and RMS = -10088.7417676738 0.0000048932 after 23 LBFGS steps Proposed step size: 0.0000006746 New energy: -10088.7417676691 LBFGS step = 0.000000675 Function value and RMS = -10088.7417676691 0.0000038348 after 24 LBFGS steps Proposed step size: 0.0000043410 New energy: -10088.7417676831 LBFGS step = 0.000004341 Function value and RMS = -10088.7417676831 0.0000051030 after 25 LBFGS steps Proposed step size: 0.0000089779 New energy: -10088.7417676281 LBFGS step = 0.000008978 Function value and RMS = -10088.7417676281 0.0000066000 after 26 LBFGS steps Proposed step size: 0.0000223185 New energy: -10088.7417676300 LBFGS step = 0.000022318 Function value and RMS = -10088.7417676300 0.0000114335 after 27 LBFGS steps Proposed step size: 0.0000017526 New energy: -10088.7417676458 LBFGS step = 0.000001753 Function value and RMS = -10088.7417676458 0.0000044553 after 28 LBFGS steps Proposed step size: 0.0000030491 New energy: -10088.7417676784 LBFGS step = 0.000003049 Function value and RMS = -10088.7417676784 0.0000046928 after 29 LBFGS steps Proposed step size: 0.0000072616 New energy: -10088.7417676738 LBFGS step = 0.000007262 Function value and RMS = -10088.7417676738 0.0000061861 after 30 LBFGS steps Proposed step size: 0.0000154503 New energy: -10088.7417676440 LBFGS step = 0.000015450 Function value and RMS = -10088.7417676440 0.0000128205 after 31 LBFGS steps Proposed step size: 0.0000087132 New energy: -10088.7417676821 LBFGS step = 0.000008713 Function value and RMS = -10088.7417676821 0.0000058524 after 32 LBFGS steps Proposed step size: 0.0000060761 New energy: -10088.7417677222 LBFGS step = 0.000006076 Function value and RMS = -10088.7417677222 0.0000045983 after 33 LBFGS steps Proposed step size: 0.0000075818 New energy: -10088.7417677287 LBFGS step = 0.000007582 Function value and RMS = -10088.7417677287 0.0000058734 after 34 LBFGS steps Proposed step size: 0.0000132358 New energy: -10088.7417677166 LBFGS step = 0.000013236 Function value and RMS = -10088.7417677166 0.0000085198 after 35 LBFGS steps Proposed step size: 0.0000181201 New energy: -10088.7417676384 LBFGS step = 0.000018120 Function value and RMS = -10088.7417676384 0.0000076345 after 36 LBFGS steps Proposed step size: 0.0000040005 New energy: -10088.7417676849 LBFGS step = 0.000004001 Function value and RMS = -10088.7417676849 0.0000047447 after 37 LBFGS steps Proposed step size: 0.0000060739 New energy: -10088.7417676551 LBFGS step = 0.000006074 Function value and RMS = -10088.7417676551 0.0000060667 after 38 LBFGS steps Proposed step size: 0.0000068927 New energy: -10088.7417676216 LBFGS step = 0.000006893 Function value and RMS = -10088.7417676216 0.0000073319 after 39 LBFGS steps Proposed step size: 0.0000133654 New energy: -10088.7417677185 LBFGS step = 0.000013365 Function value and RMS = -10088.7417677185 0.0000061109 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0019051535 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000061 Beginning of optimization cycle 212. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.68155 -7.79832 -7.56477 -10088.741771577857 -10088.741771540605 -10088.741767718457 Predicted gradient component = -0.0000186265 Function value and RMS = -7.7983236910 0.0000451482 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0029259351 ,factor on device: 0.0029259351 ,G norm: 0.0029259351 Proposed step size: 0.0002925935 D,D2,D3,E+,E-,E = -7.68807 -7.79832 -7.57781 -10088.741771583445 -10088.741771541536 -10088.741767718457 Predicted gradient component = -0.0000209548 New energy: -7.7983236765 LBFGS step = 0.000000856 Function value and RMS = -7.7983236765 0.0000373305 after 1 LBFGS steps Eigenvalue % change = 0.000000186 Diagonal inverse Hessian elements = 0.0002175979 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798324 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798324 -0.000000 0.500000 0.004645 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677063 0.0000061109 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000211541 New energy: -10088.7417677101 LBFGS step = 0.000021154 Function value and RMS = -10088.7417677101 0.0000142313 after 1 LBFGS steps Proposed step size: 0.0000049196 New energy: -10088.7417677175 LBFGS step = 0.000004920 Function value and RMS = -10088.7417677175 0.0000055109 after 2 LBFGS steps Proposed step size: 0.0000018280 New energy: -10088.7417676793 LBFGS step = 0.000001828 Function value and RMS = -10088.7417676793 0.0000048968 after 3 LBFGS steps Proposed step size: 0.0000072564 New energy: -10088.7417676570 LBFGS step = 0.000007256 Function value and RMS = -10088.7417676570 0.0000056738 after 4 LBFGS steps Proposed step size: 0.0000133475 New energy: -10088.7417677548 LBFGS step = 0.000013348 Function value and RMS = -10088.7417677548 0.0000109025 after 5 LBFGS steps Proposed step size: 0.0000134334 New energy: -10088.7417676635 LBFGS step = 0.000013433 Function value and RMS = -10088.7417676635 0.0000054588 after 6 LBFGS steps Proposed step size: 0.0000075196 New energy: -10088.7417676225 LBFGS step = 0.000007520 Function value and RMS = -10088.7417676225 0.0000043790 after 7 LBFGS steps Proposed step size: 0.0000107114 New energy: -10088.7417676914 LBFGS step = 0.000010711 Function value and RMS = -10088.7417676914 0.0000060008 after 8 LBFGS steps Proposed step size: 0.0000140808 New energy: -10088.7417677063 LBFGS step = 0.000014081 Function value and RMS = -10088.7417677063 0.0000114145 after 9 LBFGS steps Proposed step size: 0.0000019635 New energy: -10088.7417676980 LBFGS step = 0.000001964 Function value and RMS = -10088.7417676980 0.0000056643 after 10 LBFGS steps Proposed step size: 0.0000048098 New energy: -10088.7417676682 LBFGS step = 0.000004810 Function value and RMS = -10088.7417676682 0.0000048872 after 11 LBFGS steps Proposed step size: 0.0000071831 New energy: -10088.7417676877 LBFGS step = 0.000007183 Function value and RMS = -10088.7417676877 0.0000057445 after 12 LBFGS steps Proposed step size: 0.0000163911 New energy: -10088.7417676849 LBFGS step = 0.000016391 Function value and RMS = -10088.7417676849 0.0000067419 after 13 LBFGS steps Proposed step size: 0.0000357826 New energy: -10088.7417676821 LBFGS step = 0.000035783 Function value and RMS = -10088.7417676821 0.0000272567 after 14 LBFGS steps Proposed step size: 0.0000133234 New energy: -10088.7417676579 LBFGS step = 0.000013323 Function value and RMS = -10088.7417676579 0.0000043771 after 15 LBFGS steps Proposed step size: 0.0000002214 New energy: -10088.7417677222 LBFGS step = 0.000000221 Function value and RMS = -10088.7417677222 0.0000037260 after 16 LBFGS steps Proposed step size: 0.0000063142 New energy: -10088.7417676626 LBFGS step = 0.000006314 Function value and RMS = -10088.7417676626 0.0000050474 after 17 LBFGS steps Proposed step size: 0.0000104594 New energy: -10088.7417676477 LBFGS step = 0.000010459 Function value and RMS = -10088.7417676477 0.0000088919 after 18 LBFGS steps Proposed step size: 0.0000151897 New energy: -10088.7417676337 LBFGS step = 0.000015190 Function value and RMS = -10088.7417676337 0.0000056597 after 19 LBFGS steps Proposed step size: 0.0000094974 New energy: -10088.7417676765 LBFGS step = 0.000009497 Function value and RMS = -10088.7417676765 0.0000042857 after 20 LBFGS steps Proposed step size: 0.0000141548 New energy: -10088.7417676458 LBFGS step = 0.000014155 Function value and RMS = -10088.7417676458 0.0000085335 after 21 LBFGS steps Proposed step size: 0.0000083995 New energy: -10088.7417676896 LBFGS step = 0.000008399 Function value and RMS = -10088.7417676896 0.0000066237 after 22 LBFGS steps Proposed step size: 0.0000026620 New energy: -10088.7417676318 LBFGS step = 0.000002662 Function value and RMS = -10088.7417676318 0.0000052776 after 23 LBFGS steps Proposed step size: 0.0000112545 New energy: -10088.7417677343 LBFGS step = 0.000011255 Function value and RMS = -10088.7417677343 0.0000068546 after 24 LBFGS steps Proposed step size: 0.0000116681 New energy: -10088.7417676486 LBFGS step = 0.000011668 Function value and RMS = -10088.7417676486 0.0000098897 after 25 LBFGS steps Proposed step size: 0.0000015833 New energy: -10088.7417676598 LBFGS step = 0.000001583 Function value and RMS = -10088.7417676598 0.0000057289 after 26 LBFGS steps Proposed step size: 0.0000091194 New energy: -10088.7417677082 LBFGS step = 0.000009119 Function value and RMS = -10088.7417677082 0.0000044972 after 27 LBFGS steps Proposed step size: 0.0000091814 New energy: -10088.7417676440 LBFGS step = 0.000009181 Function value and RMS = -10088.7417676440 0.0000052762 after 28 LBFGS steps Proposed step size: 0.0000174896 New energy: -10088.7417676421 LBFGS step = 0.000017490 Function value and RMS = -10088.7417676421 0.0000068548 after 29 LBFGS steps Proposed step size: 0.0000273482 New energy: -10088.7417676346 LBFGS step = 0.000027348 Function value and RMS = -10088.7417676346 0.0000228494 after 30 LBFGS steps Proposed step size: 0.0000068402 New energy: -10088.7417677194 LBFGS step = 0.000006840 Function value and RMS = -10088.7417677194 0.0000043218 after 31 LBFGS steps Proposed step size: 0.0000011100 New energy: -10088.7417677483 LBFGS step = 0.000001110 Function value and RMS = -10088.7417677483 0.0000036971 after 32 LBFGS steps Proposed step size: 0.0000035193 New energy: -10088.7417676318 LBFGS step = 0.000003519 Function value and RMS = -10088.7417676318 0.0000051972 after 33 LBFGS steps Proposed step size: 0.0000110017 New energy: -10088.7417676309 LBFGS step = 0.000011002 Function value and RMS = -10088.7417676309 0.0000101898 after 34 LBFGS steps Proposed step size: 0.0000095702 New energy: -10088.7417676533 LBFGS step = 0.000009570 Function value and RMS = -10088.7417676533 0.0000057476 after 35 LBFGS steps Proposed step size: 0.0000118819 New energy: -10088.7417676980 LBFGS step = 0.000011882 Function value and RMS = -10088.7417676980 0.0000042576 after 36 LBFGS steps Proposed step size: 0.0000122400 New energy: -10088.7417676309 LBFGS step = 0.000012240 Function value and RMS = -10088.7417676309 0.0000056796 after 37 LBFGS steps Proposed step size: 0.0000143503 New energy: -10088.7417676849 LBFGS step = 0.000014350 Function value and RMS = -10088.7417676849 0.0000077310 after 38 LBFGS steps Proposed step size: 0.0000057000 New energy: -10088.7417677026 LBFGS step = 0.000005700 Function value and RMS = -10088.7417677026 0.0000051756 after 39 LBFGS steps Proposed step size: 0.0000062656 New energy: -10088.7417676356 LBFGS step = 0.000006266 Function value and RMS = -10088.7417676356 0.0000051243 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008813979 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000051 Beginning of optimization cycle 213. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.88178 -7.79832 -7.96524 -10088.741771539673 -10088.741771613248 -10088.741767635569 Predicted gradient component = 0.0000367872 Function value and RMS = -7.7983211190 0.0000501629 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0032509290 ,factor on device: 0.0032509290 ,G norm: 0.0032509290 Proposed step size: 0.0003250929 D,D2,D3,E+,E-,E = -7.84732 -7.79832 -7.89633 -10088.741771544330 -10088.741771574132 -10088.741767635569 Predicted gradient component = 0.0000149012 New energy: -7.7983211387 LBFGS step = 0.000001057 Function value and RMS = -7.7983211387 0.0000400813 after 1 LBFGS steps Eigenvalue % change = 0.000000253 Diagonal inverse Hessian elements = 0.0002074952 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798321 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798321 -0.000000 0.500000 0.003790 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676486 0.0000051243 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000054791 New energy: -10088.7417676700 LBFGS step = 0.000005479 Function value and RMS = -10088.7417676700 0.0000072410 after 1 LBFGS steps Proposed step size: 0.0000055512 New energy: -10088.7417677278 LBFGS step = 0.000005551 Function value and RMS = -10088.7417677278 0.0000055397 after 2 LBFGS steps Proposed step size: 0.0000179013 New energy: -10088.7417676989 LBFGS step = 0.000017901 Function value and RMS = -10088.7417676989 0.0000059248 after 3 LBFGS steps Proposed step size: 0.0000127517 New energy: -10088.7417676859 LBFGS step = 0.000012752 Function value and RMS = -10088.7417676859 0.0000093766 after 4 LBFGS steps Proposed step size: 0.0000016559 New energy: -10088.7417677175 LBFGS step = 0.000001656 Function value and RMS = -10088.7417677175 0.0000052548 after 5 LBFGS steps Proposed step size: 0.0000056134 New energy: -10088.7417677259 LBFGS step = 0.000005613 Function value and RMS = -10088.7417677259 0.0000044548 after 6 LBFGS steps Proposed step size: 0.0000070187 New energy: -10088.7417676989 LBFGS step = 0.000007019 Function value and RMS = -10088.7417676989 0.0000053810 after 7 LBFGS steps Proposed step size: 0.0000135608 New energy: -10088.7417676924 LBFGS step = 0.000013561 Function value and RMS = -10088.7417676924 0.0000078213 after 8 LBFGS steps Proposed step size: 0.0000242874 New energy: -10088.7417677119 LBFGS step = 0.000024287 Function value and RMS = -10088.7417677119 0.0000094296 after 9 LBFGS steps Proposed step size: 0.0000011139 New energy: -10088.7417676318 LBFGS step = 0.000001114 Function value and RMS = -10088.7417676318 0.0000042386 after 10 LBFGS steps Proposed step size: 0.0000019405 New energy: -10088.7417677213 LBFGS step = 0.000001940 Function value and RMS = -10088.7417677213 0.0000048704 after 11 LBFGS steps Proposed step size: 0.0000069805 New energy: -10088.7417677129 LBFGS step = 0.000006980 Function value and RMS = -10088.7417677129 0.0000058437 after 12 LBFGS steps Proposed step size: 0.0000234797 New energy: -10088.7417677166 LBFGS step = 0.000023480 Function value and RMS = -10088.7417677166 0.0000189805 after 13 LBFGS steps Proposed step size: 0.0000039740 New energy: -10088.7417677091 LBFGS step = 0.000003974 Function value and RMS = -10088.7417677091 0.0000051799 after 14 LBFGS steps Proposed step size: 0.0000041005 New energy: -10088.7417677175 LBFGS step = 0.000004101 Function value and RMS = -10088.7417677175 0.0000039115 after 15 LBFGS steps Proposed step size: 0.0000106029 New energy: -10088.7417676896 LBFGS step = 0.000010603 Function value and RMS = -10088.7417676896 0.0000050994 after 16 LBFGS steps Proposed step size: 0.0000137614 New energy: -10088.7417676961 LBFGS step = 0.000013761 Function value and RMS = -10088.7417676961 0.0000059853 after 17 LBFGS steps Proposed step size: 0.0000339664 New energy: -10088.7417677324 LBFGS step = 0.000033966 Function value and RMS = -10088.7417677324 0.0000233727 after 18 LBFGS steps Proposed step size: 0.0000029334 New energy: -10088.7417676663 LBFGS step = 0.000002933 Function value and RMS = -10088.7417676663 0.0000053529 after 19 LBFGS steps Proposed step size: 0.0000006549 New energy: -10088.7417676458 LBFGS step = 0.000000655 Function value and RMS = -10088.7417676458 0.0000039458 after 20 LBFGS steps Proposed step size: 0.0000068009 New energy: -10088.7417676263 LBFGS step = 0.000006801 Function value and RMS = -10088.7417676263 0.0000052144 after 21 LBFGS steps Proposed step size: 0.0000135537 New energy: -10088.7417676775 LBFGS step = 0.000013554 Function value and RMS = -10088.7417676775 0.0000068850 after 22 LBFGS steps Proposed step size: 0.0000338394 New energy: -10088.7417676607 LBFGS step = 0.000033839 Function value and RMS = -10088.7417676607 0.0000138994 after 23 LBFGS steps Proposed step size: 0.0000008031 New energy: -10088.7417676756 LBFGS step = 0.000000803 Function value and RMS = -10088.7417676756 0.0000045315 after 24 LBFGS steps Proposed step size: 0.0000017540 New energy: -10088.7417676570 LBFGS step = 0.000001754 Function value and RMS = -10088.7417676570 0.0000043387 after 25 LBFGS steps Proposed step size: 0.0000071417 New energy: -10088.7417676952 LBFGS step = 0.000007142 Function value and RMS = -10088.7417676952 0.0000054552 after 26 LBFGS steps Proposed step size: 0.0000138000 New energy: -10088.7417676989 LBFGS step = 0.000013800 Function value and RMS = -10088.7417676989 0.0000106905 after 27 LBFGS steps Proposed step size: 0.0000119509 New energy: -10088.7417677278 LBFGS step = 0.000011951 Function value and RMS = -10088.7417677278 0.0000051019 after 28 LBFGS steps Proposed step size: 0.0000059244 New energy: -10088.7417676700 LBFGS step = 0.000005924 Function value and RMS = -10088.7417676700 0.0000040588 after 29 LBFGS steps Proposed step size: 0.0000083572 New energy: -10088.7417677147 LBFGS step = 0.000008357 Function value and RMS = -10088.7417677147 0.0000056290 after 30 LBFGS steps Proposed step size: 0.0000123862 New energy: -10088.7417676570 LBFGS step = 0.000012386 Function value and RMS = -10088.7417676570 0.0000090763 after 31 LBFGS steps Proposed step size: 0.0000066655 New energy: -10088.7417676616 LBFGS step = 0.000006666 Function value and RMS = -10088.7417676616 0.0000056245 after 32 LBFGS steps Proposed step size: 0.0000088705 New energy: -10088.7417676961 LBFGS step = 0.000008871 Function value and RMS = -10088.7417676961 0.0000043859 after 33 LBFGS steps Proposed step size: 0.0000074227 New energy: -10088.7417677203 LBFGS step = 0.000007423 Function value and RMS = -10088.7417677203 0.0000059256 after 34 LBFGS steps Proposed step size: 0.0000122481 New energy: -10088.7417676440 LBFGS step = 0.000012248 Function value and RMS = -10088.7417676440 0.0000063529 after 35 LBFGS steps Proposed step size: 0.0000095700 New energy: -10088.7417676179 LBFGS step = 0.000009570 Function value and RMS = -10088.7417676179 0.0000052511 after 36 LBFGS steps Proposed step size: 0.0000109259 New energy: -10088.7417676458 LBFGS step = 0.000010926 Function value and RMS = -10088.7417676458 0.0000057606 after 37 LBFGS steps Proposed step size: 0.0000053213 New energy: -10088.7417676169 LBFGS step = 0.000005321 Function value and RMS = -10088.7417676169 0.0000056194 after 38 LBFGS steps Proposed step size: 0.0000034365 New energy: -10088.7417676877 LBFGS step = 0.000003437 Function value and RMS = -10088.7417676877 0.0000052571 after 39 LBFGS steps Proposed step size: 0.0000147320 New energy: -10088.7417676365 LBFGS step = 0.000014732 Function value and RMS = -10088.7417676365 0.0000120998 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006277399 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000121 Beginning of optimization cycle 214. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82125 -7.79831 -7.84419 -10088.741771557368 -10088.741771536879 -10088.741767636500 Predicted gradient component = -0.0000102445 Function value and RMS = -7.7983062447 0.0000366184 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0023731438 ,factor on device: 0.0023731438 ,G norm: 0.0023731438 Proposed step size: 0.0002373144 D,D2,D3,E+,E-,E = -7.86409 -7.79831 -7.92987 -10088.741771582514 -10088.741771554574 -10088.741767636500 Predicted gradient component = -0.0000139698 New energy: -7.7983062574 LBFGS step = 0.000000563 Function value and RMS = -7.7983062574 0.0000333292 after 1 LBFGS steps Eigenvalue % change = 0.000000164 Diagonal inverse Hessian elements = 0.0001723474 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798306 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798306 -0.000000 0.500000 0.002288 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676495 0.0000120998 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000054535 New energy: -10088.7417676700 LBFGS step = 0.000005453 Function value and RMS = -10088.7417676700 0.0000046744 after 1 LBFGS steps Proposed step size: 0.0000026771 New energy: -10088.7417676756 LBFGS step = 0.000002677 Function value and RMS = -10088.7417676756 0.0000043188 after 2 LBFGS steps Proposed step size: 0.0000114510 New energy: -10088.7417676654 LBFGS step = 0.000011451 Function value and RMS = -10088.7417676654 0.0000050932 after 3 LBFGS steps Proposed step size: 0.0000159486 New energy: -10088.7417676821 LBFGS step = 0.000015949 Function value and RMS = -10088.7417676821 0.0000151253 after 4 LBFGS steps Proposed step size: 0.0000017431 New energy: -10088.7417676654 LBFGS step = 0.000001743 Function value and RMS = -10088.7417676654 0.0000056974 after 5 LBFGS steps Proposed step size: 0.0000027903 New energy: -10088.7417677063 LBFGS step = 0.000002790 Function value and RMS = -10088.7417677063 0.0000037558 after 6 LBFGS steps Proposed step size: 0.0000060225 New energy: -10088.7417675918 LBFGS step = 0.000006023 Function value and RMS = -10088.7417675918 0.0000052800 after 7 LBFGS steps Proposed step size: 0.0000092628 New energy: -10088.7417676784 LBFGS step = 0.000009263 Function value and RMS = -10088.7417676784 0.0000060918 after 8 LBFGS steps Proposed step size: 0.0000213545 New energy: -10088.7417676738 LBFGS step = 0.000021355 Function value and RMS = -10088.7417676738 0.0000109798 after 9 LBFGS steps Proposed step size: 0.0000204520 New energy: -10088.7417676644 LBFGS step = 0.000020452 Function value and RMS = -10088.7417676644 0.0000067709 after 10 LBFGS steps Proposed step size: 0.0000025181 New energy: -10088.7417677101 LBFGS step = 0.000002518 Function value and RMS = -10088.7417677101 0.0000037934 after 11 LBFGS steps Proposed step size: 0.0000017313 New energy: -10088.7417676831 LBFGS step = 0.000001731 Function value and RMS = -10088.7417676831 0.0000050541 after 12 LBFGS steps Proposed step size: 0.0000058522 New energy: -10088.7417677166 LBFGS step = 0.000005852 Function value and RMS = -10088.7417677166 0.0000068566 after 13 LBFGS steps Proposed step size: 0.0000130607 New energy: -10088.7417676691 LBFGS step = 0.000013061 Function value and RMS = -10088.7417676691 0.0000060829 after 14 LBFGS steps Proposed step size: 0.0000180895 New energy: -10088.7417676896 LBFGS step = 0.000018090 Function value and RMS = -10088.7417676896 0.0000091114 after 15 LBFGS steps Proposed step size: 0.0000145540 New energy: -10088.7417676626 LBFGS step = 0.000014554 Function value and RMS = -10088.7417676626 0.0000053356 after 16 LBFGS steps Proposed step size: 0.0000047055 New energy: -10088.7417676765 LBFGS step = 0.000004706 Function value and RMS = -10088.7417676765 0.0000052793 after 17 LBFGS steps Proposed step size: 0.0000099441 New energy: -10088.7417676598 LBFGS step = 0.000009944 Function value and RMS = -10088.7417676598 0.0000082659 after 18 LBFGS steps Proposed step size: 0.0000119127 New energy: -10088.7417677240 LBFGS step = 0.000011913 Function value and RMS = -10088.7417677240 0.0000072862 after 19 LBFGS steps Proposed step size: 0.0000014005 New energy: -10088.7417676672 LBFGS step = 0.000001400 Function value and RMS = -10088.7417676672 0.0000047209 after 20 LBFGS steps Proposed step size: 0.0000069083 New energy: -10088.7417677008 LBFGS step = 0.000006908 Function value and RMS = -10088.7417677008 0.0000051767 after 21 LBFGS steps Proposed step size: 0.0000100001 New energy: -10088.7417676710 LBFGS step = 0.000010000 Function value and RMS = -10088.7417676710 0.0000075857 after 22 LBFGS steps Proposed step size: 0.0000119071 New energy: -10088.7417676719 LBFGS step = 0.000011907 Function value and RMS = -10088.7417676719 0.0000057159 after 23 LBFGS steps Proposed step size: 0.0000170997 New energy: -10088.7417677138 LBFGS step = 0.000017100 Function value and RMS = -10088.7417677138 0.0000071993 after 24 LBFGS steps Proposed step size: 0.0000151785 New energy: -10088.7417676775 LBFGS step = 0.000015179 Function value and RMS = -10088.7417676775 0.0000068670 after 25 LBFGS steps Proposed step size: 0.0000006427 New energy: -10088.7417677138 LBFGS step = 0.000000643 Function value and RMS = -10088.7417677138 0.0000052894 after 26 LBFGS steps Proposed step size: 0.0000060795 New energy: -10088.7417676989 LBFGS step = 0.000006080 Function value and RMS = -10088.7417676989 0.0000053273 after 27 LBFGS steps Proposed step size: 0.0000130248 New energy: -10088.7417676672 LBFGS step = 0.000013025 Function value and RMS = -10088.7417676672 0.0000102435 after 28 LBFGS steps Proposed step size: 0.0000048895 New energy: -10088.7417676412 LBFGS step = 0.000004889 Function value and RMS = -10088.7417676412 0.0000061245 after 29 LBFGS steps Proposed step size: 0.0000161250 New energy: -10088.7417676970 LBFGS step = 0.000016125 Function value and RMS = -10088.7417676970 0.0000048618 after 30 LBFGS steps Proposed step size: 0.0000115924 New energy: -10088.7417676710 LBFGS step = 0.000011592 Function value and RMS = -10088.7417676710 0.0000054770 after 31 LBFGS steps Proposed step size: 0.0000236751 New energy: -10088.7417677138 LBFGS step = 0.000023675 Function value and RMS = -10088.7417677138 0.0000089318 after 32 LBFGS steps Proposed step size: 0.0000338779 New energy: -10088.7417676728 LBFGS step = 0.000033878 Function value and RMS = -10088.7417676728 0.0000108724 after 33 LBFGS steps Proposed step size: 0.0000082059 New energy: -10088.7417677045 LBFGS step = 0.000008206 Function value and RMS = -10088.7417677045 0.0000043780 after 34 LBFGS steps Proposed step size: 0.0000035333 New energy: -10088.7417675965 LBFGS step = 0.000003533 Function value and RMS = -10088.7417675965 0.0000046298 after 35 LBFGS steps Proposed step size: 0.0000047325 New energy: -10088.7417677408 LBFGS step = 0.000004733 Function value and RMS = -10088.7417677408 0.0000061049 after 36 LBFGS steps Proposed step size: 0.0000185751 New energy: -10088.7417676486 LBFGS step = 0.000018575 Function value and RMS = -10088.7417676486 0.0000138719 after 37 LBFGS steps Proposed step size: 0.0000124706 New energy: -10088.7417676952 LBFGS step = 0.000012471 Function value and RMS = -10088.7417676952 0.0000053808 after 38 LBFGS steps Proposed step size: 0.0000118363 New energy: -10088.7417676719 LBFGS step = 0.000011836 Function value and RMS = -10088.7417676719 0.0000046320 after 39 LBFGS steps Proposed step size: 0.0000150887 New energy: -10088.7417677213 LBFGS step = 0.000015089 Function value and RMS = -10088.7417677213 0.0000055390 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0015224648 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000055 Beginning of optimization cycle 215. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.74581 -7.79829 -7.69333 -10088.741771599278 -10088.741771589033 -10088.741767721251 Predicted gradient component = -0.0000051223 Function value and RMS = -7.7982921340 0.0000607773 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0039388201 ,factor on device: 0.0039388201 ,G norm: 0.0039388201 Proposed step size: 0.0003938820 D,D2,D3,E+,E-,E = -7.74860 -7.79829 -7.69892 -10088.741771581583 -10088.741771609522 -10088.741767721251 Predicted gradient component = 0.0000139698 New energy: -7.7982921437 LBFGS step = 0.000001551 Function value and RMS = -7.7982921437 0.0000546929 after 1 LBFGS steps Eigenvalue % change = 0.000000125 Diagonal inverse Hessian elements = 0.0002121435 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798292 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798292 -0.000000 0.500000 0.000079 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677008 0.0000055390 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000199702 New energy: -10088.7417677017 LBFGS step = 0.000019970 Function value and RMS = -10088.7417677017 0.0000087679 after 1 LBFGS steps Proposed step size: 0.0000202875 New energy: -10088.7417676747 LBFGS step = 0.000020287 Function value and RMS = -10088.7417676747 0.0000069612 after 2 LBFGS steps Proposed step size: 0.0000025084 New energy: -10088.7417677362 LBFGS step = 0.000002508 Function value and RMS = -10088.7417677362 0.0000044304 after 3 LBFGS steps Proposed step size: 0.0000031922 New energy: -10088.7417676961 LBFGS step = 0.000003192 Function value and RMS = -10088.7417676961 0.0000057419 after 4 LBFGS steps Proposed step size: 0.0000078103 New energy: -10088.7417676914 LBFGS step = 0.000007810 Function value and RMS = -10088.7417676914 0.0000075253 after 5 LBFGS steps Proposed step size: 0.0000207999 New energy: -10088.7417677045 LBFGS step = 0.000020800 Function value and RMS = -10088.7417677045 0.0000063231 after 6 LBFGS steps Proposed step size: 0.0000285290 New energy: -10088.7417677483 LBFGS step = 0.000028529 Function value and RMS = -10088.7417677483 0.0000137858 after 7 LBFGS steps Proposed step size: 0.0000092337 New energy: -10088.7417677091 LBFGS step = 0.000009234 Function value and RMS = -10088.7417677091 0.0000054766 after 8 LBFGS steps Proposed step size: 0.0000058788 New energy: -10088.7417677213 LBFGS step = 0.000005879 Function value and RMS = -10088.7417677213 0.0000048368 after 9 LBFGS steps Proposed step size: 0.0000106092 New energy: -10088.7417677687 LBFGS step = 0.000010609 Function value and RMS = -10088.7417677687 0.0000059492 after 10 LBFGS steps Proposed step size: 0.0000156564 New energy: -10088.7417676849 LBFGS step = 0.000015656 Function value and RMS = -10088.7417676849 0.0000074813 after 11 LBFGS steps Proposed step size: 0.0000333355 New energy: -10088.7417676421 LBFGS step = 0.000033335 Function value and RMS = -10088.7417676421 0.0000148266 after 12 LBFGS steps Proposed step size: 0.0000050401 New energy: -10088.7417676048 LBFGS step = 0.000005040 Function value and RMS = -10088.7417676048 0.0000047683 after 13 LBFGS steps Proposed step size: 0.0000007925 New energy: -10088.7417676924 LBFGS step = 0.000000792 Function value and RMS = -10088.7417676924 0.0000047574 after 14 LBFGS steps Proposed step size: 0.0000088476 New energy: -10088.7417677436 LBFGS step = 0.000008848 Function value and RMS = -10088.7417677436 0.0000059799 after 15 LBFGS steps Proposed step size: 0.0000214988 New energy: -10088.7417676542 LBFGS step = 0.000021499 Function value and RMS = -10088.7417676542 0.0000115147 after 16 LBFGS steps Proposed step size: 0.0000222331 New energy: -10088.7417677529 LBFGS step = 0.000022233 Function value and RMS = -10088.7417677529 0.0000059601 after 17 LBFGS steps Proposed step size: 0.0000124890 New energy: -10088.7417676952 LBFGS step = 0.000012489 Function value and RMS = -10088.7417676952 0.0000046374 after 18 LBFGS steps Proposed step size: 0.0000171877 New energy: -10088.7417676877 LBFGS step = 0.000017188 Function value and RMS = -10088.7417676877 0.0000070894 after 19 LBFGS steps Proposed step size: 0.0000171455 New energy: -10088.7417676179 LBFGS step = 0.000017146 Function value and RMS = -10088.7417676179 0.0000099577 after 20 LBFGS steps Proposed step size: 0.0000027666 New energy: -10088.7417676859 LBFGS step = 0.000002767 Function value and RMS = -10088.7417676859 0.0000061724 after 21 LBFGS steps Proposed step size: 0.0000086778 New energy: -10088.7417676924 LBFGS step = 0.000008678 Function value and RMS = -10088.7417676924 0.0000054915 after 22 LBFGS steps Proposed step size: 0.0000090119 New energy: -10088.7417676765 LBFGS step = 0.000009012 Function value and RMS = -10088.7417676765 0.0000064974 after 23 LBFGS steps Proposed step size: 0.0000313177 New energy: -10088.7417677129 LBFGS step = 0.000031318 Function value and RMS = -10088.7417677129 0.0000087806 after 24 LBFGS steps Proposed step size: 0.0000155576 New energy: -10088.7417677213 LBFGS step = 0.000015558 Function value and RMS = -10088.7417677213 0.0000074792 after 25 LBFGS steps Proposed step size: 0.0000050455 New energy: -10088.7417676570 LBFGS step = 0.000005045 Function value and RMS = -10088.7417676570 0.0000059624 after 26 LBFGS steps Proposed step size: 0.0000092613 New energy: -10088.7417677650 LBFGS step = 0.000009261 Function value and RMS = -10088.7417677650 0.0000066269 after 27 LBFGS steps Proposed step size: 0.0000129390 New energy: -10088.7417677203 LBFGS step = 0.000012939 Function value and RMS = -10088.7417677203 0.0000082177 after 28 LBFGS steps Proposed step size: 0.0000111485 New energy: -10088.7417677268 LBFGS step = 0.000011149 Function value and RMS = -10088.7417677268 0.0000062165 after 29 LBFGS steps Proposed step size: 0.0000179687 New energy: -10088.7417677101 LBFGS step = 0.000017969 Function value and RMS = -10088.7417677101 0.0000069106 after 30 LBFGS steps Proposed step size: 0.0000116980 New energy: -10088.7417677063 LBFGS step = 0.000011698 Function value and RMS = -10088.7417677063 0.0000068580 after 31 LBFGS steps Proposed step size: 0.0000082866 New energy: -10088.7417677538 LBFGS step = 0.000008287 Function value and RMS = -10088.7417677538 0.0000060771 after 32 LBFGS steps Proposed step size: 0.0000228244 New energy: -10088.7417676942 LBFGS step = 0.000022824 Function value and RMS = -10088.7417676942 0.0000088115 after 33 LBFGS steps Proposed step size: 0.0000111249 New energy: -10088.7417677240 LBFGS step = 0.000011125 Function value and RMS = -10088.7417677240 0.0000078526 after 34 LBFGS steps Proposed step size: 0.0000024239 New energy: -10088.7417677278 LBFGS step = 0.000002424 Function value and RMS = -10088.7417677278 0.0000061716 after 35 LBFGS steps Proposed step size: 0.0000165926 New energy: -10088.7417677268 LBFGS step = 0.000016593 Function value and RMS = -10088.7417677268 0.0000057507 after 36 LBFGS steps Proposed step size: 0.0000185487 New energy: -10088.7417676514 LBFGS step = 0.000018549 Function value and RMS = -10088.7417676514 0.0000102486 after 37 LBFGS steps Proposed step size: 0.0000110621 New energy: -10088.7417676775 LBFGS step = 0.000011062 Function value and RMS = -10088.7417676775 0.0000067197 after 38 LBFGS steps Proposed step size: 0.0000213101 New energy: -10088.7417676533 LBFGS step = 0.000021310 Function value and RMS = -10088.7417676533 0.0000050922 after 39 LBFGS steps Proposed step size: 0.0000131446 New energy: -10088.7417676775 LBFGS step = 0.000013145 Function value and RMS = -10088.7417676775 0.0000062734 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009052992 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000063 Beginning of optimization cycle 216. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85198 -7.79831 -7.90565 -10088.741771575063 -10088.741771631874 -10088.741767677478 Predicted gradient component = 0.0000284053 Function value and RMS = -7.7983088190 0.0000989793 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0064145941 ,factor on device: 0.0064145941 ,G norm: 0.0064145941 Proposed step size: 0.0006414594 D,D2,D3,E+,E-,E = -7.88085 -7.79831 -7.96339 -10088.741771598347 -10088.741771637462 -10088.741767677478 Predicted gradient component = 0.0000195578 New energy: -7.7983088053 LBFGS step = 0.000004115 Function value and RMS = -7.7983088053 0.0001908443 after 1 LBFGS steps Eigenvalue % change = 0.000000176 Diagonal inverse Hessian elements = 0.0002124810 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798309 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798309 0.000000 0.500000 0.001402 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676654 0.0000062734 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000261752 New energy: -10088.7417677725 LBFGS step = 0.000026175 Function value and RMS = -10088.7417677725 0.0000082782 after 1 LBFGS steps Proposed step size: 0.0000119690 New energy: -10088.7417676933 LBFGS step = 0.000011969 Function value and RMS = -10088.7417676933 0.0000073468 after 2 LBFGS steps Proposed step size: 0.0000042952 New energy: -10088.7417677101 LBFGS step = 0.000004295 Function value and RMS = -10088.7417677101 0.0000058684 after 3 LBFGS steps Proposed step size: 0.0000088871 New energy: -10088.7417676626 LBFGS step = 0.000008887 Function value and RMS = -10088.7417676626 0.0000069512 after 4 LBFGS steps Proposed step size: 0.0000140049 New energy: -10088.7417676626 LBFGS step = 0.000014005 Function value and RMS = -10088.7417676626 0.0000076142 after 5 LBFGS steps Proposed step size: 0.0000153291 New energy: -10088.7417677576 LBFGS step = 0.000015329 Function value and RMS = -10088.7417677576 0.0000061322 after 6 LBFGS steps Proposed step size: 0.0000304771 New energy: -10088.7417677045 LBFGS step = 0.000030477 Function value and RMS = -10088.7417677045 0.0000093957 after 7 LBFGS steps Proposed step size: 0.0000097171 New energy: -10088.7417677334 LBFGS step = 0.000009717 Function value and RMS = -10088.7417677334 0.0000070672 after 8 LBFGS steps Proposed step size: 0.0000010878 New energy: -10088.7417676393 LBFGS step = 0.000001088 Function value and RMS = -10088.7417676393 0.0000059567 after 9 LBFGS steps Proposed step size: 0.0000107178 New energy: -10088.7417677091 LBFGS step = 0.000010718 Function value and RMS = -10088.7417677091 0.0000077358 after 10 LBFGS steps Proposed step size: 0.0000173395 New energy: -10088.7417676728 LBFGS step = 0.000017340 Function value and RMS = -10088.7417676728 0.0000100428 after 11 LBFGS steps Proposed step size: 0.0000058084 New energy: -10088.7417677455 LBFGS step = 0.000005808 Function value and RMS = -10088.7417677455 0.0000063315 after 12 LBFGS steps Proposed step size: 0.0000219007 New energy: -10088.7417676421 LBFGS step = 0.000021901 Function value and RMS = -10088.7417676421 0.0000050711 after 13 LBFGS steps Proposed step size: 0.0000116236 New energy: -10088.7417677557 LBFGS step = 0.000011624 Function value and RMS = -10088.7417677557 0.0000057344 after 14 LBFGS steps Proposed step size: 0.0000338700 New energy: -10088.7417676579 LBFGS step = 0.000033870 Function value and RMS = -10088.7417676579 0.0000203583 after 15 LBFGS steps Proposed step size: 0.0000020051 New energy: -10088.7417676942 LBFGS step = 0.000002005 Function value and RMS = -10088.7417676942 0.0000053713 after 16 LBFGS steps Proposed step size: 0.0000013172 New energy: -10088.7417676412 LBFGS step = 0.000001317 Function value and RMS = -10088.7417676412 0.0000042505 after 17 LBFGS steps Proposed step size: 0.0000072422 New energy: -10088.7417677147 LBFGS step = 0.000007242 Function value and RMS = -10088.7417677147 0.0000055879 after 18 LBFGS steps Proposed step size: 0.0000184140 New energy: -10088.7417676253 LBFGS step = 0.000018414 Function value and RMS = -10088.7417676253 0.0000097180 after 19 LBFGS steps Proposed step size: 0.0000232570 New energy: -10088.7417676998 LBFGS step = 0.000023257 Function value and RMS = -10088.7417676998 0.0000060258 after 20 LBFGS steps Proposed step size: 0.0000175494 New energy: -10088.7417676449 LBFGS step = 0.000017549 Function value and RMS = -10088.7417676449 0.0000049062 after 21 LBFGS steps Proposed step size: 0.0000263992 New energy: -10088.7417677371 LBFGS step = 0.000026399 Function value and RMS = -10088.7417677371 0.0000087797 after 22 LBFGS steps Proposed step size: 0.0000087296 New energy: -10088.7417676514 LBFGS step = 0.000008730 Function value and RMS = -10088.7417676514 0.0000065724 after 23 LBFGS steps Proposed step size: 0.0000035938 New energy: -10088.7417676793 LBFGS step = 0.000003594 Function value and RMS = -10088.7417676793 0.0000056124 after 24 LBFGS steps Proposed step size: 0.0000115748 New energy: -10088.7417677017 LBFGS step = 0.000011575 Function value and RMS = -10088.7417677017 0.0000074634 after 25 LBFGS steps Proposed step size: 0.0000130400 New energy: -10088.7417676933 LBFGS step = 0.000013040 Function value and RMS = -10088.7417676933 0.0000075989 after 26 LBFGS steps Proposed step size: 0.0000063224 New energy: -10088.7417677063 LBFGS step = 0.000006322 Function value and RMS = -10088.7417677063 0.0000056789 after 27 LBFGS steps Proposed step size: 0.0000248405 New energy: -10088.7417676700 LBFGS step = 0.000024840 Function value and RMS = -10088.7417676700 0.0000057185 after 28 LBFGS steps Proposed step size: 0.0000123790 New energy: -10088.7417676458 LBFGS step = 0.000012379 Function value and RMS = -10088.7417676458 0.0000089661 after 29 LBFGS steps Proposed step size: 0.0000060671 New energy: -10088.7417677063 LBFGS step = 0.000006067 Function value and RMS = -10088.7417677063 0.0000063419 after 30 LBFGS steps Proposed step size: 0.0000172414 New energy: -10088.7417676551 LBFGS step = 0.000017241 Function value and RMS = -10088.7417676551 0.0000051830 after 31 LBFGS steps Proposed step size: 0.0000088625 New energy: -10088.7417676914 LBFGS step = 0.000008863 Function value and RMS = -10088.7417676914 0.0000064845 after 32 LBFGS steps Proposed step size: 0.0000168767 New energy: -10088.7417676756 LBFGS step = 0.000016877 Function value and RMS = -10088.7417676756 0.0000055958 after 33 LBFGS steps Proposed step size: 0.0000194387 New energy: -10088.7417677520 LBFGS step = 0.000019439 Function value and RMS = -10088.7417677520 0.0000120908 after 34 LBFGS steps Proposed step size: 0.0000035704 New energy: -10088.7417677185 LBFGS step = 0.000003570 Function value and RMS = -10088.7417677185 0.0000051954 after 35 LBFGS steps Proposed step size: 0.0000035369 New energy: -10088.7417677268 LBFGS step = 0.000003537 Function value and RMS = -10088.7417677268 0.0000044291 after 36 LBFGS steps Proposed step size: 0.0000084360 New energy: -10088.7417677203 LBFGS step = 0.000008436 Function value and RMS = -10088.7417677203 0.0000051992 after 37 LBFGS steps Proposed step size: 0.0000177373 New energy: -10088.7417677259 LBFGS step = 0.000017737 Function value and RMS = -10088.7417677259 0.0000116076 after 38 LBFGS steps Proposed step size: 0.0000136817 New energy: -10088.7417676989 LBFGS step = 0.000013682 Function value and RMS = -10088.7417676989 0.0000054622 after 39 LBFGS steps Proposed step size: 0.0000089709 New energy: -10088.7417677343 LBFGS step = 0.000008971 Function value and RMS = -10088.7417677343 0.0000043495 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007379338 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000043 Beginning of optimization cycle 217. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75140 -7.79830 -7.70449 -10088.741771628149 -10088.741771591827 -10088.741767734289 Predicted gradient component = -0.0000181608 Function value and RMS = -7.7983023711 0.0001039916 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0067394250 ,factor on device: 0.0067394250 ,G norm: 0.0067394250 Proposed step size: 0.0006739425 D,D2,D3,E+,E-,E = -7.75605 -7.79830 -7.71381 -10088.741771608591 -10088.741771616042 -10088.741767734289 Predicted gradient component = 0.0000037253 New energy: -7.7983023183 LBFGS step = 0.000004542 Function value and RMS = -7.7983023183 0.0002810273 after 1 LBFGS steps Eigenvalue % change = 0.000000677 Diagonal inverse Hessian elements = 0.0001741283 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798302 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798302 0.000000 0.500000 0.001690 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677520 0.0000043495 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000109261 New energy: -10088.7417677417 LBFGS step = 0.000010926 Function value and RMS = -10088.7417677417 0.0000055947 after 1 LBFGS steps Proposed step size: 0.0000190887 New energy: -10088.7417676719 LBFGS step = 0.000019089 Function value and RMS = -10088.7417676719 0.0000116852 after 2 LBFGS steps Proposed step size: 0.0000052967 New energy: -10088.7417677073 LBFGS step = 0.000005297 Function value and RMS = -10088.7417677073 0.0000058485 after 3 LBFGS steps Proposed step size: 0.0000065060 New energy: -10088.7417677008 LBFGS step = 0.000006506 Function value and RMS = -10088.7417677008 0.0000047378 after 4 LBFGS steps Proposed step size: 0.0000092735 New energy: -10088.7417676449 LBFGS step = 0.000009273 Function value and RMS = -10088.7417676449 0.0000057703 after 5 LBFGS steps Proposed step size: 0.0000206653 New energy: -10088.7417676346 LBFGS step = 0.000020665 Function value and RMS = -10088.7417676346 0.0000116640 after 6 LBFGS steps Proposed step size: 0.0000158248 New energy: -10088.7417677036 LBFGS step = 0.000015825 Function value and RMS = -10088.7417677036 0.0000056937 after 7 LBFGS steps Proposed step size: 0.0000074121 New energy: -10088.7417677147 LBFGS step = 0.000007412 Function value and RMS = -10088.7417677147 0.0000046104 after 8 LBFGS steps Proposed step size: 0.0000119073 New energy: -10088.7417676626 LBFGS step = 0.000011907 Function value and RMS = -10088.7417676626 0.0000059861 after 9 LBFGS steps Proposed step size: 0.0000174665 New energy: -10088.7417676970 LBFGS step = 0.000017467 Function value and RMS = -10088.7417676970 0.0000123785 after 10 LBFGS steps Proposed step size: 0.0000046058 New energy: -10088.7417677715 LBFGS step = 0.000004606 Function value and RMS = -10088.7417677715 0.0000062098 after 11 LBFGS steps Proposed step size: 0.0000076500 New energy: -10088.7417677362 LBFGS step = 0.000007650 Function value and RMS = -10088.7417677362 0.0000049593 after 12 LBFGS steps Proposed step size: 0.0000094314 New energy: -10088.7417677008 LBFGS step = 0.000009431 Function value and RMS = -10088.7417677008 0.0000058742 after 13 LBFGS steps Proposed step size: 0.0000192568 New energy: -10088.7417676784 LBFGS step = 0.000019257 Function value and RMS = -10088.7417676784 0.0000076701 after 14 LBFGS steps Proposed step size: 0.0000345237 New energy: -10088.7417676989 LBFGS step = 0.000034524 Function value and RMS = -10088.7417676989 0.0000147855 after 15 LBFGS steps Proposed step size: 0.0000051463 New energy: -10088.7417677119 LBFGS step = 0.000005146 Function value and RMS = -10088.7417677119 0.0000045629 after 16 LBFGS steps Proposed step size: 0.0000004336 New energy: -10088.7417676188 LBFGS step = 0.000000434 Function value and RMS = -10088.7417676188 0.0000043421 after 17 LBFGS steps Proposed step size: 0.0000072074 New energy: -10088.7417676626 LBFGS step = 0.000007207 Function value and RMS = -10088.7417676626 0.0000057291 after 18 LBFGS steps Proposed step size: 0.0000177340 New energy: -10088.7417676942 LBFGS step = 0.000017734 Function value and RMS = -10088.7417676942 0.0000125446 after 19 LBFGS steps Proposed step size: 0.0000133779 New energy: -10088.7417676914 LBFGS step = 0.000013378 Function value and RMS = -10088.7417676914 0.0000055814 after 20 LBFGS steps Proposed step size: 0.0000101904 New energy: -10088.7417676775 LBFGS step = 0.000010190 Function value and RMS = -10088.7417676775 0.0000041669 after 21 LBFGS steps Proposed step size: 0.0000113041 New energy: -10088.7417676495 LBFGS step = 0.000011304 Function value and RMS = -10088.7417676495 0.0000051396 after 22 LBFGS steps Proposed step size: 0.0000149316 New energy: -10088.7417677483 LBFGS step = 0.000014932 Function value and RMS = -10088.7417677483 0.0000072802 after 23 LBFGS steps Proposed step size: 0.0000198406 New energy: -10088.7417677017 LBFGS step = 0.000019841 Function value and RMS = -10088.7417677017 0.0000075629 after 24 LBFGS steps Proposed step size: 0.0000012370 New energy: -10088.7417677017 LBFGS step = 0.000001237 Function value and RMS = -10088.7417677017 0.0000042872 after 25 LBFGS steps Proposed step size: 0.0000008954 New energy: -10088.7417677091 LBFGS step = 0.000000895 Function value and RMS = -10088.7417677091 0.0000049889 after 26 LBFGS steps Proposed step size: 0.0000050670 New energy: -10088.7417677138 LBFGS step = 0.000005067 Function value and RMS = -10088.7417677138 0.0000060848 after 27 LBFGS steps Proposed step size: 0.0000182749 New energy: -10088.7417676523 LBFGS step = 0.000018275 Function value and RMS = -10088.7417676523 0.0000070536 after 28 LBFGS steps Proposed step size: 0.0000137181 New energy: -10088.7417677119 LBFGS step = 0.000013718 Function value and RMS = -10088.7417677119 0.0000059411 after 29 LBFGS steps Proposed step size: 0.0000096374 New energy: -10088.7417676924 LBFGS step = 0.000009637 Function value and RMS = -10088.7417676924 0.0000050708 after 30 LBFGS steps Proposed step size: 0.0000108125 New energy: -10088.7417676896 LBFGS step = 0.000010812 Function value and RMS = -10088.7417676896 0.0000055187 after 31 LBFGS steps Proposed step size: 0.0000134652 New energy: -10088.7417676793 LBFGS step = 0.000013465 Function value and RMS = -10088.7417676793 0.0000087858 after 32 LBFGS steps Proposed step size: 0.0000083545 New energy: -10088.7417677110 LBFGS step = 0.000008355 Function value and RMS = -10088.7417677110 0.0000054925 after 33 LBFGS steps Proposed step size: 0.0000055928 New energy: -10088.7417676868 LBFGS step = 0.000005593 Function value and RMS = -10088.7417676868 0.0000045313 after 34 LBFGS steps Proposed step size: 0.0000059586 New energy: -10088.7417677082 LBFGS step = 0.000005959 Function value and RMS = -10088.7417677082 0.0000055958 after 35 LBFGS steps Proposed step size: 0.0000152227 New energy: -10088.7417677436 LBFGS step = 0.000015223 Function value and RMS = -10088.7417677436 0.0000086081 after 36 LBFGS steps Proposed step size: 0.0000093710 New energy: -10088.7417676412 LBFGS step = 0.000009371 Function value and RMS = -10088.7417676412 0.0000050307 after 37 LBFGS steps Proposed step size: 0.0000113507 New energy: -10088.7417677231 LBFGS step = 0.000011351 Function value and RMS = -10088.7417677231 0.0000046794 after 38 LBFGS steps Proposed step size: 0.0000097097 New energy: -10088.7417676672 LBFGS step = 0.000009710 Function value and RMS = -10088.7417676672 0.0000057541 after 39 LBFGS steps Proposed step size: 0.0000175163 New energy: -10088.7417677194 LBFGS step = 0.000017516 Function value and RMS = -10088.7417677194 0.0000080888 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007435221 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000081 Beginning of optimization cycle 218. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80169 -7.79831 -7.80507 -10088.741771623492 -10088.741771616973 -10088.741767719388 Predicted gradient component = -0.0000032596 Function value and RMS = -7.7983054310 0.0002658923 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0172317875 ,factor on device: 0.0172317875 ,G norm: 0.0172317875 Proposed step size: 0.0017231788 D,D2,D3,E+,E-,E = -7.79983 -7.79830 -7.80135 -10088.741771625355 -10088.741771613248 -10088.741767719388 Predicted gradient component = -0.0000060536 New energy: -7.7983031724 LBFGS step = 0.000029693 Function value and RMS = -7.7983031724 0.0026853385 after 1 LBFGS steps Eigenvalue % change = 0.000028963 Proposed step size: 0.000026840 D,D2,D3,E+,E-,E = -7.78586 -7.79831 -7.77341 -10088.741771628149 -10088.741771596484 -10088.741767719388 Predicted gradient component = -0.0000158325 New energy: -7.7983054544 LBFGS step = 0.000026840 Function value and RMS = -7.7983054544 0.0000311311 after 2 LBFGS steps Eigenvalue % change = 0.000029264 Diagonal inverse Hessian elements = 0.0001514227 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798305 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798305 0.000000 0.500000 0.000154 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677110 0.0000080888 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000068714 New energy: -10088.7417678181 LBFGS step = 0.000006871 Function value and RMS = -10088.7417678181 0.0000053799 after 1 LBFGS steps Proposed step size: 0.0000026825 New energy: -10088.7417677203 LBFGS step = 0.000002683 Function value and RMS = -10088.7417677203 0.0000048237 after 2 LBFGS steps Proposed step size: 0.0000053629 New energy: -10088.7417677538 LBFGS step = 0.000005363 Function value and RMS = -10088.7417677538 0.0000061753 after 3 LBFGS steps Proposed step size: 0.0000112348 New energy: -10088.7417677017 LBFGS step = 0.000011235 Function value and RMS = -10088.7417677017 0.0000074102 after 4 LBFGS steps Proposed step size: 0.0000136286 New energy: -10088.7417677185 LBFGS step = 0.000013629 Function value and RMS = -10088.7417677185 0.0000053033 after 5 LBFGS steps Proposed step size: 0.0000151402 New energy: -10088.7417676793 LBFGS step = 0.000015140 Function value and RMS = -10088.7417676793 0.0000048487 after 6 LBFGS steps Proposed step size: 0.0000122494 New energy: -10088.7417677836 LBFGS step = 0.000012249 Function value and RMS = -10088.7417677836 0.0000064081 after 7 LBFGS steps Proposed step size: 0.0000124164 New energy: -10088.7417677436 LBFGS step = 0.000012416 Function value and RMS = -10088.7417677436 0.0000059758 after 8 LBFGS steps Proposed step size: 0.0000132844 New energy: -10088.7417677063 LBFGS step = 0.000013284 Function value and RMS = -10088.7417677063 0.0000061243 after 9 LBFGS steps Proposed step size: 0.0000069384 New energy: -10088.7417676756 LBFGS step = 0.000006938 Function value and RMS = -10088.7417676756 0.0000055896 after 10 LBFGS steps Proposed step size: 0.0000036868 New energy: -10088.7417677268 LBFGS step = 0.000003687 Function value and RMS = -10088.7417677268 0.0000048887 after 11 LBFGS steps Proposed step size: 0.0000107822 New energy: -10088.7417677017 LBFGS step = 0.000010782 Function value and RMS = -10088.7417677017 0.0000057243 after 12 LBFGS steps Proposed step size: 0.0000141240 New energy: -10088.7417677678 LBFGS step = 0.000014124 Function value and RMS = -10088.7417677678 0.0000090597 after 13 LBFGS steps Proposed step size: 0.0000073479 New energy: -10088.7417677017 LBFGS step = 0.000007348 Function value and RMS = -10088.7417677017 0.0000047472 after 14 LBFGS steps Proposed step size: 0.0000089697 New energy: -10088.7417677119 LBFGS step = 0.000008970 Function value and RMS = -10088.7417677119 0.0000043169 after 15 LBFGS steps Proposed step size: 0.0000090153 New energy: -10088.7417677008 LBFGS step = 0.000009015 Function value and RMS = -10088.7417677008 0.0000054307 after 16 LBFGS steps Proposed step size: 0.0000169122 New energy: -10088.7417677063 LBFGS step = 0.000016912 Function value and RMS = -10088.7417677063 0.0000114756 after 17 LBFGS steps Proposed step size: 0.0000022656 New energy: -10088.7417677157 LBFGS step = 0.000002266 Function value and RMS = -10088.7417677157 0.0000047813 after 18 LBFGS steps Proposed step size: 0.0000008173 New energy: -10088.7417677334 LBFGS step = 0.000000817 Function value and RMS = -10088.7417677334 0.0000043075 after 19 LBFGS steps Proposed step size: 0.0000051406 New energy: -10088.7417677315 LBFGS step = 0.000005141 Function value and RMS = -10088.7417677315 0.0000051980 after 20 LBFGS steps Proposed step size: 0.0000137478 New energy: -10088.7417677091 LBFGS step = 0.000013748 Function value and RMS = -10088.7417677091 0.0000086115 after 21 LBFGS steps Proposed step size: 0.0000173392 New energy: -10088.7417676970 LBFGS step = 0.000017339 Function value and RMS = -10088.7417676970 0.0000057220 after 22 LBFGS steps Proposed step size: 0.0000072548 New energy: -10088.7417677138 LBFGS step = 0.000007255 Function value and RMS = -10088.7417677138 0.0000040760 after 23 LBFGS steps Proposed step size: 0.0000125929 New energy: -10088.7417676840 LBFGS step = 0.000012593 Function value and RMS = -10088.7417676840 0.0000055500 after 24 LBFGS steps Proposed step size: 0.0000075475 New energy: -10088.7417676356 LBFGS step = 0.000007547 Function value and RMS = -10088.7417676356 0.0000063690 after 25 LBFGS steps Proposed step size: 0.0000079782 New energy: -10088.7417677389 LBFGS step = 0.000007978 Function value and RMS = -10088.7417677389 0.0000054713 after 26 LBFGS steps Proposed step size: 0.0000187594 New energy: -10088.7417676905 LBFGS step = 0.000018759 Function value and RMS = -10088.7417676905 0.0000123385 after 27 LBFGS steps Proposed step size: 0.0000022534 New energy: -10088.7417676784 LBFGS step = 0.000002253 Function value and RMS = -10088.7417676784 0.0000045834 after 28 LBFGS steps Proposed step size: 0.0000013565 New energy: -10088.7417677445 LBFGS step = 0.000001357 Function value and RMS = -10088.7417677445 0.0000040498 after 29 LBFGS steps Proposed step size: 0.0000123361 New energy: -10088.7417677529 LBFGS step = 0.000012336 Function value and RMS = -10088.7417677529 0.0000050924 after 30 LBFGS steps Proposed step size: 0.0000154575 New energy: -10088.7417677147 LBFGS step = 0.000015458 Function value and RMS = -10088.7417677147 0.0000096352 after 31 LBFGS steps Proposed step size: 0.0000116164 New energy: -10088.7417676775 LBFGS step = 0.000011616 Function value and RMS = -10088.7417676775 0.0000052144 after 32 LBFGS steps Proposed step size: 0.0000127174 New energy: -10088.7417677138 LBFGS step = 0.000012717 Function value and RMS = -10088.7417677138 0.0000039290 after 33 LBFGS steps Proposed step size: 0.0000101640 New energy: -10088.7417677259 LBFGS step = 0.000010164 Function value and RMS = -10088.7417677259 0.0000049619 after 34 LBFGS steps Proposed step size: 0.0000176755 New energy: -10088.7417676989 LBFGS step = 0.000017675 Function value and RMS = -10088.7417676989 0.0000091856 after 35 LBFGS steps Proposed step size: 0.0000081470 New energy: -10088.7417676821 LBFGS step = 0.000008147 Function value and RMS = -10088.7417676821 0.0000048236 after 36 LBFGS steps Proposed step size: 0.0000032975 New energy: -10088.7417677213 LBFGS step = 0.000003298 Function value and RMS = -10088.7417677213 0.0000040455 after 37 LBFGS steps Proposed step size: 0.0000078460 New energy: -10088.7417676691 LBFGS step = 0.000007846 Function value and RMS = -10088.7417676691 0.0000053346 after 38 LBFGS steps Proposed step size: 0.0000152013 New energy: -10088.7417676421 LBFGS step = 0.000015201 Function value and RMS = -10088.7417676421 0.0000092975 after 39 LBFGS steps Proposed step size: 0.0000085748 New energy: -10088.7417677417 LBFGS step = 0.000008575 Function value and RMS = -10088.7417677417 0.0000051790 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004090415 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000052 Beginning of optimization cycle 219. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82125 -7.79831 -7.84418 -10088.741771668196 -10088.741771636531 -10088.741767741740 Predicted gradient component = -0.0000158325 Function value and RMS = -7.7983115652 0.0000469923 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0030454522 ,factor on device: 0.0030454522 ,G norm: 0.0030454522 Proposed step size: 0.0003045452 D,D2,D3,E+,E-,E = -7.83335 -7.79831 -7.86840 -10088.741771666333 -10088.741771650501 -10088.741767741740 Predicted gradient component = -0.0000079162 New energy: -7.7983115583 LBFGS step = 0.000000927 Function value and RMS = -7.7983115583 0.0000341447 after 1 LBFGS steps Eigenvalue % change = 0.000000088 Diagonal inverse Hessian elements = 0.0002102461 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798312 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798312 0.000000 0.500000 0.000046 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677538 0.0000051790 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000140289 New energy: -10088.7417676961 LBFGS step = 0.000014029 Function value and RMS = -10088.7417676961 0.0000042961 after 1 LBFGS steps Proposed step size: 0.0000103278 New energy: -10088.7417677324 LBFGS step = 0.000010328 Function value and RMS = -10088.7417677324 0.0000050435 after 2 LBFGS steps Proposed step size: 0.0000235046 New energy: -10088.7417676765 LBFGS step = 0.000023505 Function value and RMS = -10088.7417676765 0.0000108647 after 3 LBFGS steps Proposed step size: 0.0000078564 New energy: -10088.7417676747 LBFGS step = 0.000007856 Function value and RMS = -10088.7417676747 0.0000047753 after 4 LBFGS steps Proposed step size: 0.0000015234 New energy: -10088.7417677501 LBFGS step = 0.000001523 Function value and RMS = -10088.7417677501 0.0000039677 after 5 LBFGS steps Proposed step size: 0.0000059956 New energy: -10088.7417676989 LBFGS step = 0.000005996 Function value and RMS = -10088.7417676989 0.0000046750 after 6 LBFGS steps Proposed step size: 0.0000145846 New energy: -10088.7417677063 LBFGS step = 0.000014585 Function value and RMS = -10088.7417677063 0.0000093833 after 7 LBFGS steps Proposed step size: 0.0000090102 New energy: -10088.7417676551 LBFGS step = 0.000009010 Function value and RMS = -10088.7417676551 0.0000049151 after 8 LBFGS steps Proposed step size: 0.0000113043 New energy: -10088.7417676635 LBFGS step = 0.000011304 Function value and RMS = -10088.7417676635 0.0000038854 after 9 LBFGS steps Proposed step size: 0.0000106956 New energy: -10088.7417677119 LBFGS step = 0.000010696 Function value and RMS = -10088.7417677119 0.0000048740 after 10 LBFGS steps Proposed step size: 0.0000188222 New energy: -10088.7417677576 LBFGS step = 0.000018822 Function value and RMS = -10088.7417677576 0.0000101391 after 11 LBFGS steps Proposed step size: 0.0000051831 New energy: -10088.7417677287 LBFGS step = 0.000005183 Function value and RMS = -10088.7417677287 0.0000046925 after 12 LBFGS steps Proposed step size: 0.0000022749 New energy: -10088.7417677483 LBFGS step = 0.000002275 Function value and RMS = -10088.7417677483 0.0000038565 after 13 LBFGS steps Proposed step size: 0.0000047763 New energy: -10088.7417676803 LBFGS step = 0.000004776 Function value and RMS = -10088.7417676803 0.0000044098 after 14 LBFGS steps Proposed step size: 0.0000127838 New energy: -10088.7417676449 LBFGS step = 0.000012784 Function value and RMS = -10088.7417676449 0.0000082933 after 15 LBFGS steps Proposed step size: 0.0000113896 New energy: -10088.7417677222 LBFGS step = 0.000011390 Function value and RMS = -10088.7417677222 0.0000043989 after 16 LBFGS steps Proposed step size: 0.0000078918 New energy: -10088.7417677343 LBFGS step = 0.000007892 Function value and RMS = -10088.7417677343 0.0000035990 after 17 LBFGS steps Proposed step size: 0.0000114072 New energy: -10088.7417677864 LBFGS step = 0.000011407 Function value and RMS = -10088.7417677864 0.0000050475 after 18 LBFGS steps Proposed step size: 0.0000132300 New energy: -10088.7417677706 LBFGS step = 0.000013230 Function value and RMS = -10088.7417677706 0.0000078808 after 19 LBFGS steps Proposed step size: 0.0000017170 New energy: -10088.7417676952 LBFGS step = 0.000001717 Function value and RMS = -10088.7417676952 0.0000041813 after 20 LBFGS steps Proposed step size: 0.0000037977 New energy: -10088.7417676775 LBFGS step = 0.000003798 Function value and RMS = -10088.7417676775 0.0000035464 after 21 LBFGS steps Proposed step size: 0.0000049445 New energy: -10088.7417677073 LBFGS step = 0.000004944 Function value and RMS = -10088.7417677073 0.0000040482 after 22 LBFGS steps Proposed step size: 0.0000163793 New energy: -10088.7417675974 LBFGS step = 0.000016379 Function value and RMS = -10088.7417675974 0.0000104067 after 23 LBFGS steps Proposed step size: 0.0000082606 New energy: -10088.7417677529 LBFGS step = 0.000008261 Function value and RMS = -10088.7417677529 0.0000039812 after 24 LBFGS steps Proposed step size: 0.0000034194 New energy: -10088.7417677063 LBFGS step = 0.000003419 Function value and RMS = -10088.7417677063 0.0000033449 after 25 LBFGS steps Proposed step size: 0.0000075316 New energy: -10088.7417677781 LBFGS step = 0.000007532 Function value and RMS = -10088.7417677781 0.0000042244 after 26 LBFGS steps Proposed step size: 0.0000114915 New energy: -10088.7417677278 LBFGS step = 0.000011492 Function value and RMS = -10088.7417677278 0.0000081278 after 27 LBFGS steps Proposed step size: 0.0000094074 New energy: -10088.7417677278 LBFGS step = 0.000009407 Function value and RMS = -10088.7417677278 0.0000045070 after 28 LBFGS steps Proposed step size: 0.0000069624 New energy: -10088.7417677548 LBFGS step = 0.000006962 Function value and RMS = -10088.7417677548 0.0000034700 after 29 LBFGS steps Proposed step size: 0.0000080755 New energy: -10088.7417676831 LBFGS step = 0.000008076 Function value and RMS = -10088.7417676831 0.0000048627 after 30 LBFGS steps Proposed step size: 0.0000116075 New energy: -10088.7417676831 LBFGS step = 0.000011608 Function value and RMS = -10088.7417676831 0.0000071877 after 31 LBFGS steps Proposed step size: 0.0000050305 New energy: -10088.7417676868 LBFGS step = 0.000005031 Function value and RMS = -10088.7417676868 0.0000043759 after 32 LBFGS steps Proposed step size: 0.0000083773 New energy: -10088.7417677352 LBFGS step = 0.000008377 Function value and RMS = -10088.7417677352 0.0000038689 after 33 LBFGS steps Proposed step size: 0.0000066634 New energy: -10088.7417677240 LBFGS step = 0.000006663 Function value and RMS = -10088.7417677240 0.0000047518 after 34 LBFGS steps Proposed step size: 0.0000158275 New energy: -10088.7417676756 LBFGS step = 0.000015827 Function value and RMS = -10088.7417676756 0.0000056871 after 35 LBFGS steps Proposed step size: 0.0000090153 New energy: -10088.7417677324 LBFGS step = 0.000009015 Function value and RMS = -10088.7417677324 0.0000050867 after 36 LBFGS steps Proposed step size: 0.0000056337 New energy: -10088.7417677427 LBFGS step = 0.000005634 Function value and RMS = -10088.7417677427 0.0000042456 after 37 LBFGS steps Proposed step size: 0.0000063528 New energy: -10088.7417677240 LBFGS step = 0.000006353 Function value and RMS = -10088.7417677240 0.0000045986 after 38 LBFGS steps Proposed step size: 0.0000089471 New energy: -10088.7417676989 LBFGS step = 0.000008947 Function value and RMS = -10088.7417676989 0.0000053605 after 39 LBFGS steps Proposed step size: 0.0000098934 New energy: -10088.7417677045 LBFGS step = 0.000009893 Function value and RMS = -10088.7417677045 0.0000045820 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007008276 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000046 Beginning of optimization cycle 220. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.88365 -7.79831 -7.96898 -10088.741771643981 -10088.741771648638 -10088.741767704487 Predicted gradient component = 0.0000023283 Function value and RMS = -7.7983115589 0.0000336701 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0021820711 ,factor on device: 0.0021820711 ,G norm: 0.0021820711 Proposed step size: 0.0002182071 D,D2,D3,E+,E-,E = -7.83242 -7.79831 -7.86653 -10088.741771622561 -10088.741771618836 -10088.741767704487 Predicted gradient component = -0.0000018626 New energy: -7.7983115566 LBFGS step = 0.000000476 Function value and RMS = -7.7983115566 0.0000300542 after 1 LBFGS steps Eigenvalue % change = 0.000000029 Diagonal inverse Hessian elements = 0.0001857465 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798312 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798312 0.000000 0.500000 0.005892 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677082 0.0000045820 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000084465 New energy: -10088.7417677650 LBFGS step = 0.000008446 Function value and RMS = -10088.7417677650 0.0000041182 after 1 LBFGS steps Proposed step size: 0.0000081225 New energy: -10088.7417677520 LBFGS step = 0.000008123 Function value and RMS = -10088.7417677520 0.0000049518 after 2 LBFGS steps Proposed step size: 0.0000080391 New energy: -10088.7417677352 LBFGS step = 0.000008039 Function value and RMS = -10088.7417677352 0.0000044801 after 3 LBFGS steps Proposed step size: 0.0000066763 New energy: -10088.7417676635 LBFGS step = 0.000006676 Function value and RMS = -10088.7417676635 0.0000039489 after 4 LBFGS steps Proposed step size: 0.0000106550 New energy: -10088.7417676905 LBFGS step = 0.000010655 Function value and RMS = -10088.7417676905 0.0000067279 after 5 LBFGS steps Proposed step size: 0.0000040691 New energy: -10088.7417676952 LBFGS step = 0.000004069 Function value and RMS = -10088.7417676952 0.0000041520 after 6 LBFGS steps Proposed step size: 0.0000042688 New energy: -10088.7417676523 LBFGS step = 0.000004269 Function value and RMS = -10088.7417676523 0.0000039673 after 7 LBFGS steps Proposed step size: 0.0000091995 New energy: -10088.7417677166 LBFGS step = 0.000009200 Function value and RMS = -10088.7417677166 0.0000047606 after 8 LBFGS steps Proposed step size: 0.0000140801 New energy: -10088.7417676914 LBFGS step = 0.000014080 Function value and RMS = -10088.7417676914 0.0000090461 after 9 LBFGS steps Proposed step size: 0.0000012126 New energy: -10088.7417677287 LBFGS step = 0.000001213 Function value and RMS = -10088.7417677287 0.0000039161 after 10 LBFGS steps Proposed step size: 0.0000027975 New energy: -10088.7417676235 LBFGS step = 0.000002798 Function value and RMS = -10088.7417676235 0.0000034712 after 11 LBFGS steps Proposed step size: 0.0000056398 New energy: -10088.7417676551 LBFGS step = 0.000005640 Function value and RMS = -10088.7417676551 0.0000042824 after 12 LBFGS steps Proposed step size: 0.0000101880 New energy: -10088.7417677147 LBFGS step = 0.000010188 Function value and RMS = -10088.7417677147 0.0000056291 after 13 LBFGS steps Proposed step size: 0.0000228472 New energy: -10088.7417677473 LBFGS step = 0.000022847 Function value and RMS = -10088.7417677473 0.0000102567 after 14 LBFGS steps Proposed step size: 0.0000026224 New energy: -10088.7417676821 LBFGS step = 0.000002622 Function value and RMS = -10088.7417676821 0.0000034476 after 15 LBFGS steps Proposed step size: 0.0000002886 New energy: -10088.7417676887 LBFGS step = 0.000000289 Function value and RMS = -10088.7417676887 0.0000034903 after 16 LBFGS steps Proposed step size: 0.0000047690 New energy: -10088.7417677389 LBFGS step = 0.000004769 Function value and RMS = -10088.7417677389 0.0000044476 after 17 LBFGS steps Proposed step size: 0.0000123841 New energy: -10088.7417677194 LBFGS step = 0.000012384 Function value and RMS = -10088.7417677194 0.0000099959 after 18 LBFGS steps Proposed step size: 0.0000083137 New energy: -10088.7417677175 LBFGS step = 0.000008314 Function value and RMS = -10088.7417677175 0.0000041951 after 19 LBFGS steps Proposed step size: 0.0000060631 New energy: -10088.7417677110 LBFGS step = 0.000006063 Function value and RMS = -10088.7417677110 0.0000032922 after 20 LBFGS steps Proposed step size: 0.0000080417 New energy: -10088.7417677483 LBFGS step = 0.000008042 Function value and RMS = -10088.7417677483 0.0000041725 after 21 LBFGS steps Proposed step size: 0.0000107459 New energy: -10088.7417676738 LBFGS step = 0.000010746 Function value and RMS = -10088.7417676738 0.0000065195 after 22 LBFGS steps Proposed step size: 0.0000102695 New energy: -10088.7417676793 LBFGS step = 0.000010270 Function value and RMS = -10088.7417676793 0.0000044793 after 23 LBFGS steps Proposed step size: 0.0000027023 New energy: -10088.7417677213 LBFGS step = 0.000002702 Function value and RMS = -10088.7417677213 0.0000033242 after 24 LBFGS steps Proposed step size: 0.0000047509 New energy: -10088.7417677697 LBFGS step = 0.000004751 Function value and RMS = -10088.7417677697 0.0000057399 after 25 LBFGS steps Proposed step size: 0.0000043473 New energy: -10088.7417677511 LBFGS step = 0.000004347 Function value and RMS = -10088.7417677511 0.0000055580 after 26 LBFGS steps Proposed step size: 0.0000054851 New energy: -10088.7417677445 LBFGS step = 0.000005485 Function value and RMS = -10088.7417677445 0.0000046212 after 27 LBFGS steps Proposed step size: 0.0000201140 New energy: -10088.7417676961 LBFGS step = 0.000020114 Function value and RMS = -10088.7417676961 0.0000071300 after 28 LBFGS steps Proposed step size: 0.0000087488 New energy: -10088.7417677082 LBFGS step = 0.000008749 Function value and RMS = -10088.7417677082 0.0000061915 after 29 LBFGS steps Proposed step size: 0.0000001967 New energy: -10088.7417677008 LBFGS step = 0.000000197 Function value and RMS = -10088.7417677008 0.0000044719 after 30 LBFGS steps Proposed step size: 0.0000068635 New energy: -10088.7417677063 LBFGS step = 0.000006864 Function value and RMS = -10088.7417677063 0.0000036975 after 31 LBFGS steps Proposed step size: 0.0000075685 New energy: -10088.7417677846 LBFGS step = 0.000007568 Function value and RMS = -10088.7417677846 0.0000056764 after 32 LBFGS steps Proposed step size: 0.0000081099 New energy: -10088.7417677073 LBFGS step = 0.000008110 Function value and RMS = -10088.7417677073 0.0000043970 after 33 LBFGS steps Proposed step size: 0.0000165333 New energy: -10088.7417676598 LBFGS step = 0.000016533 Function value and RMS = -10088.7417676598 0.0000064307 after 34 LBFGS steps Proposed step size: 0.0000116234 New energy: -10088.7417676970 LBFGS step = 0.000011623 Function value and RMS = -10088.7417676970 0.0000055679 after 35 LBFGS steps Proposed step size: 0.0000024388 New energy: -10088.7417676821 LBFGS step = 0.000002439 Function value and RMS = -10088.7417676821 0.0000036515 after 36 LBFGS steps Proposed step size: 0.0000007727 New energy: -10088.7417677166 LBFGS step = 0.000000773 Function value and RMS = -10088.7417677166 0.0000033335 after 37 LBFGS steps Proposed step size: 0.0000072862 New energy: -10088.7417676970 LBFGS step = 0.000007286 Function value and RMS = -10088.7417676970 0.0000056101 after 38 LBFGS steps Proposed step size: 0.0000118309 New energy: -10088.7417677529 LBFGS step = 0.000011831 Function value and RMS = -10088.7417677529 0.0000042779 after 39 LBFGS steps Proposed step size: 0.0000139567 New energy: -10088.7417677557 LBFGS step = 0.000013957 Function value and RMS = -10088.7417677557 0.0000043684 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008750572 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000044 Beginning of optimization cycle 221. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73091 -7.79831 -7.66351 -10088.741771592759 -10088.741771649569 -10088.741767755710 Predicted gradient component = 0.0000284053 Function value and RMS = -7.7983075148 0.0000354058 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0022945568 ,factor on device: 0.0022945568 ,G norm: 0.0022945568 Proposed step size: 0.0002294557 D,D2,D3,E+,E-,E = -7.76071 -7.79831 -7.72311 -10088.741771626286 -10088.741771645844 -10088.741767755710 Predicted gradient component = 0.0000097789 New energy: -7.7983075160 LBFGS step = 0.000000526 Function value and RMS = -7.7983075160 0.0000297263 after 1 LBFGS steps Eigenvalue % change = 0.000000015 Diagonal inverse Hessian elements = 0.0002152144 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798308 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798308 0.000000 0.500000 0.000792 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677511 0.0000043684 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000196974 New energy: -10088.7417677250 LBFGS step = 0.000019697 Function value and RMS = -10088.7417677250 0.0000062893 after 1 LBFGS steps Proposed step size: 0.0000005705 New energy: -10088.7417677101 LBFGS step = 0.000000571 Function value and RMS = -10088.7417677101 0.0000039819 after 2 LBFGS steps Proposed step size: 0.0000014563 New energy: -10088.7417676933 LBFGS step = 0.000001456 Function value and RMS = -10088.7417676933 0.0000040763 after 3 LBFGS steps Proposed step size: 0.0000043260 New energy: -10088.7417676933 LBFGS step = 0.000004326 Function value and RMS = -10088.7417676933 0.0000052640 after 4 LBFGS steps Proposed step size: 0.0000137189 New energy: -10088.7417677045 LBFGS step = 0.000013719 Function value and RMS = -10088.7417677045 0.0000073140 after 5 LBFGS steps Proposed step size: 0.0000072725 New energy: -10088.7417677026 LBFGS step = 0.000007273 Function value and RMS = -10088.7417677026 0.0000038484 after 6 LBFGS steps Proposed step size: 0.0000086445 New energy: -10088.7417677101 LBFGS step = 0.000008644 Function value and RMS = -10088.7417677101 0.0000037877 after 7 LBFGS steps Proposed step size: 0.0000088313 New energy: -10088.7417677613 LBFGS step = 0.000008831 Function value and RMS = -10088.7417677613 0.0000045547 after 8 LBFGS steps Proposed step size: 0.0000160268 New energy: -10088.7417676691 LBFGS step = 0.000016027 Function value and RMS = -10088.7417676691 0.0000100319 after 9 LBFGS steps Proposed step size: 0.0000009280 New energy: -10088.7417677315 LBFGS step = 0.000000928 Function value and RMS = -10088.7417677315 0.0000039030 after 10 LBFGS steps Proposed step size: 0.0000016946 New energy: -10088.7417677743 LBFGS step = 0.000001695 Function value and RMS = -10088.7417677743 0.0000034474 after 11 LBFGS steps Proposed step size: 0.0000021770 New energy: -10088.7417677622 LBFGS step = 0.000002177 Function value and RMS = -10088.7417677622 0.0000043399 after 12 LBFGS steps Proposed step size: 0.0000113884 New energy: -10088.7417676970 LBFGS step = 0.000011388 Function value and RMS = -10088.7417676970 0.0000073886 after 13 LBFGS steps Proposed step size: 0.0000149393 New energy: -10088.7417677082 LBFGS step = 0.000014939 Function value and RMS = -10088.7417677082 0.0000047265 after 14 LBFGS steps Proposed step size: 0.0000089648 New energy: -10088.7417677641 LBFGS step = 0.000008965 Function value and RMS = -10088.7417677641 0.0000034900 after 15 LBFGS steps Proposed step size: 0.0000151963 New energy: -10088.7417677334 LBFGS step = 0.000015196 Function value and RMS = -10088.7417677334 0.0000053618 after 16 LBFGS steps Proposed step size: 0.0000093130 New energy: -10088.7417677511 LBFGS step = 0.000009313 Function value and RMS = -10088.7417677511 0.0000068339 after 17 LBFGS steps Proposed step size: 0.0000030787 New energy: -10088.7417677063 LBFGS step = 0.000003079 Function value and RMS = -10088.7417677063 0.0000047431 after 18 LBFGS steps Proposed step size: 0.0000061498 New energy: -10088.7417677697 LBFGS step = 0.000006150 Function value and RMS = -10088.7417677697 0.0000040936 after 19 LBFGS steps Proposed step size: 0.0000042331 New energy: -10088.7417677483 LBFGS step = 0.000004233 Function value and RMS = -10088.7417677483 0.0000047223 after 20 LBFGS steps Proposed step size: 0.0000079379 New energy: -10088.7417676942 LBFGS step = 0.000007938 Function value and RMS = -10088.7417676942 0.0000047867 after 21 LBFGS steps Proposed step size: 0.0000203732 New energy: -10088.7417676505 LBFGS step = 0.000020373 Function value and RMS = -10088.7417676505 0.0000115263 after 22 LBFGS steps Proposed step size: 0.0000045045 New energy: -10088.7417676859 LBFGS step = 0.000004505 Function value and RMS = -10088.7417676859 0.0000037218 after 23 LBFGS steps Proposed step size: 0.0000003006 New energy: -10088.7417676840 LBFGS step = 0.000000301 Function value and RMS = -10088.7417676840 0.0000031708 after 24 LBFGS steps Proposed step size: 0.0000054582 New energy: -10088.7417677399 LBFGS step = 0.000005458 Function value and RMS = -10088.7417677399 0.0000041699 after 25 LBFGS steps Proposed step size: 0.0000105115 New energy: -10088.7417676589 LBFGS step = 0.000010512 Function value and RMS = -10088.7417676589 0.0000083038 after 26 LBFGS steps Proposed step size: 0.0000070401 New energy: -10088.7417676663 LBFGS step = 0.000007040 Function value and RMS = -10088.7417676663 0.0000045645 after 27 LBFGS steps Proposed step size: 0.0000085585 New energy: -10088.7417677473 LBFGS step = 0.000008559 Function value and RMS = -10088.7417677473 0.0000033407 after 28 LBFGS steps Proposed step size: 0.0000065859 New energy: -10088.7417676775 LBFGS step = 0.000006586 Function value and RMS = -10088.7417676775 0.0000043902 after 29 LBFGS steps Proposed step size: 0.0000109517 New energy: -10088.7417677063 LBFGS step = 0.000010952 Function value and RMS = -10088.7417677063 0.0000064833 after 30 LBFGS steps Proposed step size: 0.0000048951 New energy: -10088.7417677520 LBFGS step = 0.000004895 Function value and RMS = -10088.7417677520 0.0000041939 after 31 LBFGS steps Proposed step size: 0.0000035685 New energy: -10088.7417677008 LBFGS step = 0.000003569 Function value and RMS = -10088.7417677008 0.0000037417 after 32 LBFGS steps Proposed step size: 0.0000044495 New energy: -10088.7417677101 LBFGS step = 0.000004450 Function value and RMS = -10088.7417677101 0.0000049627 after 33 LBFGS steps Proposed step size: 0.0000086015 New energy: -10088.7417676384 LBFGS step = 0.000008601 Function value and RMS = -10088.7417676384 0.0000050979 after 34 LBFGS steps Proposed step size: 0.0000079852 New energy: -10088.7417677222 LBFGS step = 0.000007985 Function value and RMS = -10088.7417677222 0.0000039969 after 35 LBFGS steps Proposed step size: 0.0000101663 New energy: -10088.7417677809 LBFGS step = 0.000010166 Function value and RMS = -10088.7417677809 0.0000040564 after 36 LBFGS steps Proposed step size: 0.0000067670 New energy: -10088.7417677166 LBFGS step = 0.000006767 Function value and RMS = -10088.7417677166 0.0000048354 after 37 LBFGS steps Proposed step size: 0.0000072027 New energy: -10088.7417677408 LBFGS step = 0.000007203 Function value and RMS = -10088.7417677408 0.0000042639 after 38 LBFGS steps Proposed step size: 0.0000086682 New energy: -10088.7417676644 LBFGS step = 0.000008668 Function value and RMS = -10088.7417676644 0.0000055429 after 39 LBFGS steps Proposed step size: 0.0000040168 New energy: -10088.7417677091 LBFGS step = 0.000004017 Function value and RMS = -10088.7417677091 0.0000041393 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0005092304 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000041 Beginning of optimization cycle 222. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76909 -7.79831 -7.73988 -10088.741771593690 -10088.741771593690 -10088.741767709143 Predicted gradient component = 0.0000000000 Function value and RMS = -7.7983089637 0.0000904395 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0058611506 ,factor on device: 0.0058611506 ,G norm: 0.0058611506 Proposed step size: 0.0005861151 D,D2,D3,E+,E-,E = -7.75419 -7.79831 -7.71007 -10088.741771578789 -10088.741771593690 -10088.741767709143 Predicted gradient component = 0.0000074506 New energy: -7.7983089800 LBFGS step = 0.000003435 Function value and RMS = -7.7983089800 0.0001475998 after 1 LBFGS steps Eigenvalue % change = 0.000000209 Diagonal inverse Hessian elements = 0.0002169061 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798309 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798309 0.000000 0.500000 0.004271 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677045 0.0000041393 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000032863 New energy: -10088.7417676579 LBFGS step = 0.000003286 Function value and RMS = -10088.7417676579 0.0000040763 after 1 LBFGS steps Proposed step size: 0.0000097729 New energy: -10088.7417677576 LBFGS step = 0.000009773 Function value and RMS = -10088.7417677576 0.0000062370 after 2 LBFGS steps Proposed step size: 0.0000104063 New energy: -10088.7417676803 LBFGS step = 0.000010406 Function value and RMS = -10088.7417676803 0.0000051071 after 3 LBFGS steps Proposed step size: 0.0000037545 New energy: -10088.7417677063 LBFGS step = 0.000003754 Function value and RMS = -10088.7417677063 0.0000036976 after 4 LBFGS steps Proposed step size: 0.0000088153 New energy: -10088.7417677213 LBFGS step = 0.000008815 Function value and RMS = -10088.7417677213 0.0000042732 after 5 LBFGS steps Proposed step size: 0.0000074157 New energy: -10088.7417677166 LBFGS step = 0.000007416 Function value and RMS = -10088.7417677166 0.0000062414 after 6 LBFGS steps Proposed step size: 0.0000024277 New energy: -10088.7417677101 LBFGS step = 0.000002428 Function value and RMS = -10088.7417677101 0.0000041603 after 7 LBFGS steps Proposed step size: 0.0000062443 New energy: -10088.7417677809 LBFGS step = 0.000006244 Function value and RMS = -10088.7417677809 0.0000036505 after 8 LBFGS steps Proposed step size: 0.0000049992 New energy: -10088.7417676467 LBFGS step = 0.000004999 Function value and RMS = -10088.7417676467 0.0000045448 after 9 LBFGS steps Proposed step size: 0.0000105803 New energy: -10088.7417677203 LBFGS step = 0.000010580 Function value and RMS = -10088.7417677203 0.0000042075 after 10 LBFGS steps Proposed step size: 0.0000143825 New energy: -10088.7417677715 LBFGS step = 0.000014382 Function value and RMS = -10088.7417677715 0.0000097873 after 11 LBFGS steps Proposed step size: 0.0000034220 New energy: -10088.7417677846 LBFGS step = 0.000003422 Function value and RMS = -10088.7417677846 0.0000040062 after 12 LBFGS steps Proposed step size: 0.0000021949 New energy: -10088.7417677632 LBFGS step = 0.000002195 Function value and RMS = -10088.7417677632 0.0000033284 after 13 LBFGS steps Proposed step size: 0.0000049636 New energy: -10088.7417676952 LBFGS step = 0.000004964 Function value and RMS = -10088.7417676952 0.0000040402 after 14 LBFGS steps Proposed step size: 0.0000115516 New energy: -10088.7417676393 LBFGS step = 0.000011552 Function value and RMS = -10088.7417676393 0.0000082863 after 15 LBFGS steps Proposed step size: 0.0000098644 New energy: -10088.7417676747 LBFGS step = 0.000009864 Function value and RMS = -10088.7417676747 0.0000040626 after 16 LBFGS steps Proposed step size: 0.0000061251 New energy: -10088.7417677054 LBFGS step = 0.000006125 Function value and RMS = -10088.7417677054 0.0000032120 after 17 LBFGS steps Proposed step size: 0.0000082871 New energy: -10088.7417677073 LBFGS step = 0.000008287 Function value and RMS = -10088.7417677073 0.0000048534 after 18 LBFGS steps Proposed step size: 0.0000088102 New energy: -10088.7417676821 LBFGS step = 0.000008810 Function value and RMS = -10088.7417676821 0.0000068435 after 19 LBFGS steps Proposed step size: 0.0000019481 New energy: -10088.7417676933 LBFGS step = 0.000001948 Function value and RMS = -10088.7417676933 0.0000039226 after 20 LBFGS steps Proposed step size: 0.0000045457 New energy: -10088.7417676989 LBFGS step = 0.000004546 Function value and RMS = -10088.7417676989 0.0000035771 after 21 LBFGS steps Proposed step size: 0.0000046390 New energy: -10088.7417676579 LBFGS step = 0.000004639 Function value and RMS = -10088.7417676579 0.0000040934 after 22 LBFGS steps Proposed step size: 0.0000160723 New energy: -10088.7417677389 LBFGS step = 0.000016072 Function value and RMS = -10088.7417677389 0.0000102955 after 23 LBFGS steps Proposed step size: 0.0000022174 New energy: -10088.7417676793 LBFGS step = 0.000002217 Function value and RMS = -10088.7417676793 0.0000034109 after 24 LBFGS steps Proposed step size: 0.0000006522 New energy: -10088.7417676924 LBFGS step = 0.000000652 Function value and RMS = -10088.7417676924 0.0000030891 after 25 LBFGS steps Proposed step size: 0.0000042914 New energy: -10088.7417677185 LBFGS step = 0.000004291 Function value and RMS = -10088.7417677185 0.0000039660 after 26 LBFGS steps Proposed step size: 0.0000094168 New energy: -10088.7417677389 LBFGS step = 0.000009417 Function value and RMS = -10088.7417677389 0.0000089999 after 27 LBFGS steps Proposed step size: 0.0000043202 New energy: -10088.7417676970 LBFGS step = 0.000004320 Function value and RMS = -10088.7417676970 0.0000041738 after 28 LBFGS steps Proposed step size: 0.0000051391 New energy: -10088.7417677613 LBFGS step = 0.000005139 Function value and RMS = -10088.7417677613 0.0000030550 after 29 LBFGS steps Proposed step size: 0.0000053683 New energy: -10088.7417677101 LBFGS step = 0.000005368 Function value and RMS = -10088.7417677101 0.0000037035 after 30 LBFGS steps Proposed step size: 0.0000089882 New energy: -10088.7417677501 LBFGS step = 0.000008988 Function value and RMS = -10088.7417677501 0.0000057001 after 31 LBFGS steps Proposed step size: 0.0000108619 New energy: -10088.7417677091 LBFGS step = 0.000010862 Function value and RMS = -10088.7417677091 0.0000046379 after 32 LBFGS steps Proposed step size: 0.0000003228 New energy: -10088.7417677036 LBFGS step = 0.000000323 Function value and RMS = -10088.7417677036 0.0000028831 after 33 LBFGS steps Proposed step size: 0.0000010441 New energy: -10088.7417676970 LBFGS step = 0.000001044 Function value and RMS = -10088.7417676970 0.0000036577 after 34 LBFGS steps Proposed step size: 0.0000041498 New energy: -10088.7417677213 LBFGS step = 0.000004150 Function value and RMS = -10088.7417677213 0.0000052350 after 35 LBFGS steps Proposed step size: 0.0000058582 New energy: -10088.7417676887 LBFGS step = 0.000005858 Function value and RMS = -10088.7417676887 0.0000038809 after 36 LBFGS steps Proposed step size: 0.0000110318 New energy: -10088.7417676458 LBFGS step = 0.000011032 Function value and RMS = -10088.7417676458 0.0000047323 after 37 LBFGS steps Proposed step size: 0.0000096181 New energy: -10088.7417676952 LBFGS step = 0.000009618 Function value and RMS = -10088.7417676952 0.0000052004 after 38 LBFGS steps Proposed step size: 0.0000003219 New energy: -10088.7417676784 LBFGS step = 0.000000322 Function value and RMS = -10088.7417676784 0.0000035081 after 39 LBFGS steps Proposed step size: 0.0000015405 New energy: -10088.7417676747 LBFGS step = 0.000001541 Function value and RMS = -10088.7417676747 0.0000030043 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0009937574 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000030 Beginning of optimization cycle 223. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81007 -7.79831 -7.82183 -10088.741771576926 -10088.741771582514 -10088.741767674685 Predicted gradient component = 0.0000027940 Function value and RMS = -7.7983100687 0.0000937051 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0060727858 ,factor on device: 0.0060727858 ,G norm: 0.0060727858 Proposed step size: 0.0006072786 D,D2,D3,E+,E-,E = -7.79238 -7.79831 -7.78644 -10088.741771570407 -10088.741771571338 -10088.741767674685 Predicted gradient component = 0.0000004657 New energy: -7.7983100676 LBFGS step = 0.000003688 Function value and RMS = -7.7983100676 0.0001703062 after 1 LBFGS steps Eigenvalue % change = 0.000000014 Diagonal inverse Hessian elements = 0.0002097754 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798310 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798310 0.000000 0.500000 0.000878 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676719 0.0000030043 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000039294 New energy: -10088.7417676067 LBFGS step = 0.000003929 Function value and RMS = -10088.7417676067 0.0000040466 after 1 LBFGS steps Proposed step size: 0.0000074137 New energy: -10088.7417677185 LBFGS step = 0.000007414 Function value and RMS = -10088.7417677185 0.0000034273 after 2 LBFGS steps Proposed step size: 0.0000075741 New energy: -10088.7417677259 LBFGS step = 0.000007574 Function value and RMS = -10088.7417677259 0.0000044310 after 3 LBFGS steps Proposed step size: 0.0000085587 New energy: -10088.7417677157 LBFGS step = 0.000008559 Function value and RMS = -10088.7417677157 0.0000035937 after 4 LBFGS steps Proposed step size: 0.0000024225 New energy: -10088.7417677250 LBFGS step = 0.000002422 Function value and RMS = -10088.7417677250 0.0000033506 after 5 LBFGS steps Proposed step size: 0.0000025915 New energy: -10088.7417677026 LBFGS step = 0.000002592 Function value and RMS = -10088.7417677026 0.0000038307 after 6 LBFGS steps Proposed step size: 0.0000045465 New energy: -10088.7417676263 LBFGS step = 0.000004546 Function value and RMS = -10088.7417676263 0.0000044276 after 7 LBFGS steps Proposed step size: 0.0000038511 New energy: -10088.7417676719 LBFGS step = 0.000003851 Function value and RMS = -10088.7417676719 0.0000033745 after 8 LBFGS steps Proposed step size: 0.0000076292 New energy: -10088.7417676896 LBFGS step = 0.000007629 Function value and RMS = -10088.7417676896 0.0000037614 after 9 LBFGS steps Proposed step size: 0.0000051665 New energy: -10088.7417677166 LBFGS step = 0.000005166 Function value and RMS = -10088.7417677166 0.0000041409 after 10 LBFGS steps Proposed step size: 0.0000046503 New energy: -10088.7417677790 LBFGS step = 0.000004650 Function value and RMS = -10088.7417677790 0.0000035626 after 11 LBFGS steps Proposed step size: 0.0000071259 New energy: -10088.7417677836 LBFGS step = 0.000007126 Function value and RMS = -10088.7417677836 0.0000062101 after 12 LBFGS steps Proposed step size: 0.0000017775 New energy: -10088.7417676803 LBFGS step = 0.000001777 Function value and RMS = -10088.7417676803 0.0000033698 after 13 LBFGS steps Proposed step size: 0.0000010608 New energy: -10088.7417677874 LBFGS step = 0.000001061 Function value and RMS = -10088.7417677874 0.0000032628 after 14 LBFGS steps Proposed step size: 0.0000047689 New energy: -10088.7417676793 LBFGS step = 0.000004769 Function value and RMS = -10088.7417676793 0.0000039569 after 15 LBFGS steps Proposed step size: 0.0000083923 New energy: -10088.7417676672 LBFGS step = 0.000008392 Function value and RMS = -10088.7417676672 0.0000088014 after 16 LBFGS steps Proposed step size: 0.0000016586 New energy: -10088.7417676980 LBFGS step = 0.000001659 Function value and RMS = -10088.7417676980 0.0000036349 after 17 LBFGS steps Proposed step size: 0.0000031971 New energy: -10088.7417677343 LBFGS step = 0.000003197 Function value and RMS = -10088.7417677343 0.0000025743 after 18 LBFGS steps Proposed step size: 0.0000046748 New energy: -10088.7417677063 LBFGS step = 0.000004675 Function value and RMS = -10088.7417677063 0.0000034312 after 19 LBFGS steps Proposed step size: 0.0000061743 New energy: -10088.7417677678 LBFGS step = 0.000006174 Function value and RMS = -10088.7417677678 0.0000037839 after 20 LBFGS steps Proposed step size: 0.0000151902 New energy: -10088.7417677259 LBFGS step = 0.000015190 Function value and RMS = -10088.7417677259 0.0000168926 after 21 LBFGS steps Proposed step size: 0.0000021279 New energy: -10088.7417676989 LBFGS step = 0.000002128 Function value and RMS = -10088.7417676989 0.0000035421 after 22 LBFGS steps Proposed step size: 0.0000002292 New energy: -10088.7417676821 LBFGS step = 0.000000229 Function value and RMS = -10088.7417676821 0.0000024524 after 23 LBFGS steps Proposed step size: 0.0000035796 New energy: -10088.7417677306 LBFGS step = 0.000003580 Function value and RMS = -10088.7417677306 0.0000031882 after 24 LBFGS steps Proposed step size: 0.0000060552 New energy: -10088.7417677362 LBFGS step = 0.000006055 Function value and RMS = -10088.7417677362 0.0000036093 after 25 LBFGS steps Proposed step size: 0.0000182411 New energy: -10088.7417677334 LBFGS step = 0.000018241 Function value and RMS = -10088.7417677334 0.0000185943 after 26 LBFGS steps Proposed step size: 0.0000035764 New energy: -10088.7417676290 LBFGS step = 0.000003576 Function value and RMS = -10088.7417676290 0.0000031121 after 27 LBFGS steps Proposed step size: 0.0000008191 New energy: -10088.7417676914 LBFGS step = 0.000000819 Function value and RMS = -10088.7417676914 0.0000024278 after 28 LBFGS steps Proposed step size: 0.0000052977 New energy: -10088.7417678349 LBFGS step = 0.000005298 Function value and RMS = -10088.7417678349 0.0000031149 after 29 LBFGS steps Proposed step size: 0.0000064931 New energy: -10088.7417676589 LBFGS step = 0.000006493 Function value and RMS = -10088.7417676589 0.0000051522 after 30 LBFGS steps Proposed step size: 0.0000095499 New energy: -10088.7417677520 LBFGS step = 0.000009550 Function value and RMS = -10088.7417677520 0.0000036190 after 31 LBFGS steps Proposed step size: 0.0000035149 New energy: -10088.7417677166 LBFGS step = 0.000003515 Function value and RMS = -10088.7417677166 0.0000028418 after 32 LBFGS steps Proposed step size: 0.0000057034 New energy: -10088.7417677110 LBFGS step = 0.000005703 Function value and RMS = -10088.7417677110 0.0000049435 after 33 LBFGS steps Proposed step size: 0.0000026728 New energy: -10088.7417676663 LBFGS step = 0.000002673 Function value and RMS = -10088.7417676663 0.0000040611 after 34 LBFGS steps Proposed step size: 0.0000023581 New energy: -10088.7417676877 LBFGS step = 0.000002358 Function value and RMS = -10088.7417676877 0.0000034427 after 35 LBFGS steps Proposed step size: 0.0000081556 New energy: -10088.7417677678 LBFGS step = 0.000008156 Function value and RMS = -10088.7417677678 0.0000044517 after 36 LBFGS steps Proposed step size: 0.0000059719 New energy: -10088.7417677315 LBFGS step = 0.000005972 Function value and RMS = -10088.7417677315 0.0000055722 after 37 LBFGS steps Proposed step size: 0.0000015391 New energy: -10088.7417677213 LBFGS step = 0.000001539 Function value and RMS = -10088.7417677213 0.0000036772 after 38 LBFGS steps Proposed step size: 0.0000055597 New energy: -10088.7417677185 LBFGS step = 0.000005560 Function value and RMS = -10088.7417677185 0.0000029482 after 39 LBFGS steps Proposed step size: 0.0000034434 New energy: -10088.7417677119 LBFGS step = 0.000003443 Function value and RMS = -10088.7417677119 0.0000032537 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0013216036 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000033 Beginning of optimization cycle 224. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76537 -7.79831 -7.73242 -10088.741771570407 -10088.741771618836 -10088.741767711937 Predicted gradient component = 0.0000242144 Function value and RMS = -7.7983145245 0.0001766510 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0114482950 ,factor on device: 0.0114482950 ,G norm: 0.0114482950 Proposed step size: 0.0011448295 D,D2,D3,E+,E-,E = -7.75512 -7.79831 -7.71193 -10088.741771565750 -10088.741771613248 -10088.741767711937 Predicted gradient component = 0.0000237487 New energy: -7.7983142683 LBFGS step = 0.000013106 Function value and RMS = -7.7983142683 0.0007946170 after 1 LBFGS steps Eigenvalue % change = 0.000003285 Proposed step size: 0.000010579 D,D2,D3,E+,E-,E = -7.76164 -7.79831 -7.72497 -10088.741771576926 -10088.741771608591 -10088.741767711937 Predicted gradient component = 0.0000158325 New energy: -7.7983145414 LBFGS step = 0.000010579 Function value and RMS = -7.7983145414 0.0000309275 after 2 LBFGS steps Eigenvalue % change = 0.000003502 Diagonal inverse Hessian elements = 0.0002035795 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798315 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798315 0.000000 0.500000 0.012993 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676933 0.0000032537 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000119005 New energy: -10088.7417677306 LBFGS step = 0.000011901 Function value and RMS = -10088.7417677306 0.0000074191 after 1 LBFGS steps Proposed step size: 0.0000016360 New energy: -10088.7417677576 LBFGS step = 0.000001636 Function value and RMS = -10088.7417677576 0.0000031328 after 2 LBFGS steps Proposed step size: 0.0000003357 New energy: -10088.7417677790 LBFGS step = 0.000000336 Function value and RMS = -10088.7417677790 0.0000027290 after 3 LBFGS steps Proposed step size: 0.0000027112 New energy: -10088.7417677054 LBFGS step = 0.000002711 Function value and RMS = -10088.7417677054 0.0000032553 after 4 LBFGS steps Proposed step size: 0.0000097087 New energy: -10088.7417677557 LBFGS step = 0.000009709 Function value and RMS = -10088.7417677557 0.0000090500 after 5 LBFGS steps Proposed step size: 0.0000017347 New energy: -10088.7417677101 LBFGS step = 0.000001735 Function value and RMS = -10088.7417677101 0.0000037164 after 6 LBFGS steps Proposed step size: 0.0000040148 New energy: -10088.7417677725 LBFGS step = 0.000004015 Function value and RMS = -10088.7417677725 0.0000026026 after 7 LBFGS steps Proposed step size: 0.0000053157 New energy: -10088.7417677138 LBFGS step = 0.000005316 Function value and RMS = -10088.7417677138 0.0000032678 after 8 LBFGS steps Proposed step size: 0.0000076684 New energy: -10088.7417677036 LBFGS step = 0.000007668 Function value and RMS = -10088.7417677036 0.0000040325 after 9 LBFGS steps Proposed step size: 0.0000162345 New energy: -10088.7417676942 LBFGS step = 0.000016234 Function value and RMS = -10088.7417676942 0.0000125215 after 10 LBFGS steps Proposed step size: 0.0000045178 New energy: -10088.7417676840 LBFGS step = 0.000004518 Function value and RMS = -10088.7417676840 0.0000029292 after 11 LBFGS steps Proposed step size: 0.0000011583 New energy: -10088.7417676607 LBFGS step = 0.000001158 Function value and RMS = -10088.7417676607 0.0000024950 after 12 LBFGS steps Proposed step size: 0.0000015099 New energy: -10088.7417677213 LBFGS step = 0.000001510 Function value and RMS = -10088.7417677213 0.0000033843 after 13 LBFGS steps Proposed step size: 0.0000058025 New energy: -10088.7417677026 LBFGS step = 0.000005803 Function value and RMS = -10088.7417677026 0.0000047594 after 14 LBFGS steps Proposed step size: 0.0000148004 New energy: -10088.7417676318 LBFGS step = 0.000014800 Function value and RMS = -10088.7417676318 0.0000071774 after 15 LBFGS steps Proposed step size: 0.0000027419 New energy: -10088.7417677063 LBFGS step = 0.000002742 Function value and RMS = -10088.7417677063 0.0000030527 after 16 LBFGS steps Proposed step size: 0.0000037247 New energy: -10088.7417677240 LBFGS step = 0.000003725 Function value and RMS = -10088.7417677240 0.0000032289 after 17 LBFGS steps Proposed step size: 0.0000051037 New energy: -10088.7417676831 LBFGS step = 0.000005104 Function value and RMS = -10088.7417676831 0.0000039753 after 18 LBFGS steps Proposed step size: 0.0000104324 New energy: -10088.7417677697 LBFGS step = 0.000010432 Function value and RMS = -10088.7417677697 0.0000080875 after 19 LBFGS steps Proposed step size: 0.0000079217 New energy: -10088.7417677073 LBFGS step = 0.000007922 Function value and RMS = -10088.7417677073 0.0000038929 after 20 LBFGS steps Proposed step size: 0.0000021224 New energy: -10088.7417677362 LBFGS step = 0.000002122 Function value and RMS = -10088.7417677362 0.0000029302 after 21 LBFGS steps Proposed step size: 0.0000035640 New energy: -10088.7417677576 LBFGS step = 0.000003564 Function value and RMS = -10088.7417677576 0.0000040931 after 22 LBFGS steps Proposed step size: 0.0000070813 New energy: -10088.7417677613 LBFGS step = 0.000007081 Function value and RMS = -10088.7417677613 0.0000060946 after 23 LBFGS steps Proposed step size: 0.0000049833 New energy: -10088.7417677445 LBFGS step = 0.000004983 Function value and RMS = -10088.7417677445 0.0000041238 after 24 LBFGS steps Proposed step size: 0.0000098662 New energy: -10088.7417677557 LBFGS step = 0.000009866 Function value and RMS = -10088.7417677557 0.0000033975 after 25 LBFGS steps Proposed step size: 0.0000066960 New energy: -10088.7417678069 LBFGS step = 0.000006696 Function value and RMS = -10088.7417678069 0.0000048671 after 26 LBFGS steps Proposed step size: 0.0000046528 New energy: -10088.7417677445 LBFGS step = 0.000004653 Function value and RMS = -10088.7417677445 0.0000041156 after 27 LBFGS steps Proposed step size: 0.0000098789 New energy: -10088.7417677352 LBFGS step = 0.000009879 Function value and RMS = -10088.7417677352 0.0000051134 after 28 LBFGS steps Proposed step size: 0.0000089401 New energy: -10088.7417677045 LBFGS step = 0.000008940 Function value and RMS = -10088.7417677045 0.0000074035 after 29 LBFGS steps Proposed step size: 0.0000027155 New energy: -10088.7417677566 LBFGS step = 0.000002716 Function value and RMS = -10088.7417677566 0.0000032959 after 30 LBFGS steps Proposed step size: 0.0000003712 New energy: -10088.7417676924 LBFGS step = 0.000000371 Function value and RMS = -10088.7417676924 0.0000027564 after 31 LBFGS steps Proposed step size: 0.0000045344 New energy: -10088.7417677473 LBFGS step = 0.000004534 Function value and RMS = -10088.7417677473 0.0000036310 after 32 LBFGS steps Proposed step size: 0.0000088621 New energy: -10088.7417677557 LBFGS step = 0.000008862 Function value and RMS = -10088.7417677557 0.0000043914 after 33 LBFGS steps Proposed step size: 0.0000207323 New energy: -10088.7417677622 LBFGS step = 0.000020732 Function value and RMS = -10088.7417677622 0.0000108390 after 34 LBFGS steps Proposed step size: 0.0000027010 New energy: -10088.7417676887 LBFGS step = 0.000002701 Function value and RMS = -10088.7417676887 0.0000029073 after 35 LBFGS steps Proposed step size: 0.0000004692 New energy: -10088.7417677436 LBFGS step = 0.000000469 Function value and RMS = -10088.7417677436 0.0000025941 after 36 LBFGS steps Proposed step size: 0.0000040247 New energy: -10088.7417677417 LBFGS step = 0.000004025 Function value and RMS = -10088.7417677417 0.0000035088 after 37 LBFGS steps Proposed step size: 0.0000073251 New energy: -10088.7417676495 LBFGS step = 0.000007325 Function value and RMS = -10088.7417676495 0.0000059416 after 38 LBFGS steps Proposed step size: 0.0000097299 New energy: -10088.7417676561 LBFGS step = 0.000009730 Function value and RMS = -10088.7417676561 0.0000036993 after 39 LBFGS steps Proposed step size: 0.0000056364 New energy: -10088.7417676831 LBFGS step = 0.000005636 Function value and RMS = -10088.7417676831 0.0000028936 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008263043 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000029 Beginning of optimization cycle 225. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.79517 -7.79832 -7.79202 -10088.741771589965 -10088.741771571338 -10088.741767683066 Predicted gradient component = -0.0000093132 Function value and RMS = -7.7983171285 0.0000363944 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0023586268 ,factor on device: 0.0023586268 ,G norm: 0.0023586268 Proposed step size: 0.0002358627 D,D2,D3,E+,E-,E = -7.77189 -7.79832 -7.74546 -10088.741771586239 -10088.741771551780 -10088.741767683066 Predicted gradient component = -0.0000172295 New energy: -7.7983171190 LBFGS step = 0.000000556 Function value and RMS = -7.7983171190 0.0000305679 after 1 LBFGS steps Eigenvalue % change = 0.000000121 Diagonal inverse Hessian elements = 0.0002187707 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798317 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798317 -0.000000 0.500000 0.000233 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676756 0.0000028936 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000083635 New energy: -10088.7417677045 LBFGS step = 0.000008363 Function value and RMS = -10088.7417677045 0.0000052673 after 1 LBFGS steps Proposed step size: 0.0000043842 New energy: -10088.7417677492 LBFGS step = 0.000004384 Function value and RMS = -10088.7417677492 0.0000042031 after 2 LBFGS steps Proposed step size: 0.0000032765 New energy: -10088.7417677408 LBFGS step = 0.000003276 Function value and RMS = -10088.7417677408 0.0000036125 after 3 LBFGS steps Proposed step size: 0.0000083493 New energy: -10088.7417677641 LBFGS step = 0.000008349 Function value and RMS = -10088.7417677641 0.0000043096 after 4 LBFGS steps Proposed step size: 0.0000082488 New energy: -10088.7417677632 LBFGS step = 0.000008249 Function value and RMS = -10088.7417677632 0.0000062854 after 5 LBFGS steps Proposed step size: 0.0000005649 New energy: -10088.7417677548 LBFGS step = 0.000000565 Function value and RMS = -10088.7417677548 0.0000035439 after 6 LBFGS steps Proposed step size: 0.0000034846 New energy: -10088.7417676793 LBFGS step = 0.000003485 Function value and RMS = -10088.7417676793 0.0000029603 after 7 LBFGS steps Proposed step size: 0.0000043601 New energy: -10088.7417677380 LBFGS step = 0.000004360 Function value and RMS = -10088.7417677380 0.0000034614 after 8 LBFGS steps Proposed step size: 0.0000097060 New energy: -10088.7417677082 LBFGS step = 0.000009706 Function value and RMS = -10088.7417677082 0.0000041247 after 9 LBFGS steps Proposed step size: 0.0000185959 New energy: -10088.7417677175 LBFGS step = 0.000018596 Function value and RMS = -10088.7417677175 0.0000151097 after 10 LBFGS steps Proposed step size: 0.0000056808 New energy: -10088.7417677240 LBFGS step = 0.000005681 Function value and RMS = -10088.7417677240 0.0000026250 after 11 LBFGS steps Proposed step size: 0.0000002441 New energy: -10088.7417677408 LBFGS step = 0.000000244 Function value and RMS = -10088.7417677408 0.0000021913 after 12 LBFGS steps Proposed step size: 0.0000030645 New energy: -10088.7417676859 LBFGS step = 0.000003065 Function value and RMS = -10088.7417676859 0.0000029359 after 13 LBFGS steps Proposed step size: 0.0000056124 New energy: -10088.7417677287 LBFGS step = 0.000005612 Function value and RMS = -10088.7417677287 0.0000057044 after 14 LBFGS steps Proposed step size: 0.0000060650 New energy: -10088.7417677017 LBFGS step = 0.000006065 Function value and RMS = -10088.7417677017 0.0000032316 after 15 LBFGS steps Proposed step size: 0.0000057319 New energy: -10088.7417677678 LBFGS step = 0.000005732 Function value and RMS = -10088.7417677678 0.0000024764 after 16 LBFGS steps Proposed step size: 0.0000056373 New energy: -10088.7417677455 LBFGS step = 0.000005637 Function value and RMS = -10088.7417677455 0.0000038386 after 17 LBFGS steps Proposed step size: 0.0000048381 New energy: -10088.7417677036 LBFGS step = 0.000004838 Function value and RMS = -10088.7417677036 0.0000034781 after 18 LBFGS steps Proposed step size: 0.0000031865 New energy: -10088.7417676849 LBFGS step = 0.000003187 Function value and RMS = -10088.7417676849 0.0000029716 after 19 LBFGS steps Proposed step size: 0.0000078407 New energy: -10088.7417677343 LBFGS step = 0.000007841 Function value and RMS = -10088.7417677343 0.0000073835 after 20 LBFGS steps Proposed step size: 0.0000005986 New energy: -10088.7417677222 LBFGS step = 0.000000599 Function value and RMS = -10088.7417677222 0.0000029952 after 21 LBFGS steps Proposed step size: 0.0000006133 New energy: -10088.7417677101 LBFGS step = 0.000000613 Function value and RMS = -10088.7417677101 0.0000026014 after 22 LBFGS steps Proposed step size: 0.0000053996 New energy: -10088.7417676821 LBFGS step = 0.000005400 Function value and RMS = -10088.7417676821 0.0000030647 after 23 LBFGS steps Proposed step size: 0.0000066764 New energy: -10088.7417676747 LBFGS step = 0.000006676 Function value and RMS = -10088.7417676747 0.0000070629 after 24 LBFGS steps Proposed step size: 0.0000031846 New energy: -10088.7417677687 LBFGS step = 0.000003185 Function value and RMS = -10088.7417677687 0.0000032835 after 25 LBFGS steps Proposed step size: 0.0000039794 New energy: -10088.7417677240 LBFGS step = 0.000003979 Function value and RMS = -10088.7417677240 0.0000023780 after 26 LBFGS steps Proposed step size: 0.0000041013 New energy: -10088.7417677548 LBFGS step = 0.000004101 Function value and RMS = -10088.7417677548 0.0000029722 after 27 LBFGS steps Proposed step size: 0.0000053803 New energy: -10088.7417677324 LBFGS step = 0.000005380 Function value and RMS = -10088.7417677324 0.0000036523 after 28 LBFGS steps Proposed step size: 0.0000124522 New energy: -10088.7417677129 LBFGS step = 0.000012452 Function value and RMS = -10088.7417677129 0.0000097483 after 29 LBFGS steps Proposed step size: 0.0000033803 New energy: -10088.7417677082 LBFGS step = 0.000003380 Function value and RMS = -10088.7417677082 0.0000024448 after 30 LBFGS steps Proposed step size: 0.0000005017 New energy: -10088.7417676998 LBFGS step = 0.000000502 Function value and RMS = -10088.7417676998 0.0000021643 after 31 LBFGS steps Proposed step size: 0.0000022976 New energy: -10088.7417676747 LBFGS step = 0.000002298 Function value and RMS = -10088.7417676747 0.0000028272 after 32 LBFGS steps Proposed step size: 0.0000057127 New energy: -10088.7417676551 LBFGS step = 0.000005713 Function value and RMS = -10088.7417676551 0.0000056948 after 33 LBFGS steps Proposed step size: 0.0000066359 New energy: -10088.7417677538 LBFGS step = 0.000006636 Function value and RMS = -10088.7417677538 0.0000029664 after 34 LBFGS steps Proposed step size: 0.0000052379 New energy: -10088.7417677054 LBFGS step = 0.000005238 Function value and RMS = -10088.7417677054 0.0000022886 after 35 LBFGS steps Proposed step size: 0.0000056428 New energy: -10088.7417677091 LBFGS step = 0.000005643 Function value and RMS = -10088.7417677091 0.0000031736 after 36 LBFGS steps Proposed step size: 0.0000069595 New energy: -10088.7417677026 LBFGS step = 0.000006959 Function value and RMS = -10088.7417677026 0.0000052477 after 37 LBFGS steps Proposed step size: 0.0000008437 New energy: -10088.7417677231 LBFGS step = 0.000000844 Function value and RMS = -10088.7417677231 0.0000029747 after 38 LBFGS steps Proposed step size: 0.0000012367 New energy: -10088.7417676905 LBFGS step = 0.000001237 Function value and RMS = -10088.7417676905 0.0000026347 after 39 LBFGS steps Proposed step size: 0.0000025279 New energy: -10088.7417677091 LBFGS step = 0.000002528 Function value and RMS = -10088.7417677091 0.0000029654 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0017177395 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000030 Beginning of optimization cycle 226. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.84174 -7.79832 -7.88515 -10088.741771598347 -10088.741771661676 -10088.741767709143 Predicted gradient component = 0.0000316650 Function value and RMS = -7.7983219247 0.0000386093 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0025021657 ,factor on device: 0.0025021657 ,G norm: 0.0025021657 Proposed step size: 0.0002502166 D,D2,D3,E+,E-,E = -7.85477 -7.79832 -7.91123 -10088.741771611385 -10088.741771661676 -10088.741767709143 Predicted gradient component = 0.0000251457 New energy: -7.7983219460 LBFGS step = 0.000000626 Function value and RMS = -7.7983219460 0.0000306366 after 1 LBFGS steps Eigenvalue % change = 0.000000273 Diagonal inverse Hessian elements = 0.0002246320 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798322 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798322 0.000000 0.500000 0.012367 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676989 0.0000029654 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000084476 New energy: -10088.7417676905 LBFGS step = 0.000008448 Function value and RMS = -10088.7417676905 0.0000079532 after 1 LBFGS steps Proposed step size: 0.0000032000 New energy: -10088.7417676840 LBFGS step = 0.000003200 Function value and RMS = -10088.7417676840 0.0000027108 after 2 LBFGS steps Proposed step size: 0.0000019209 New energy: -10088.7417677576 LBFGS step = 0.000001921 Function value and RMS = -10088.7417677576 0.0000022403 after 3 LBFGS steps Proposed step size: 0.0000042001 New energy: -10088.7417676877 LBFGS step = 0.000004200 Function value and RMS = -10088.7417676877 0.0000028414 after 4 LBFGS steps Proposed step size: 0.0000054687 New energy: -10088.7417677687 LBFGS step = 0.000005469 Function value and RMS = -10088.7417677687 0.0000039990 after 5 LBFGS steps Proposed step size: 0.0000095632 New energy: -10088.7417677036 LBFGS step = 0.000009563 Function value and RMS = -10088.7417677036 0.0000049482 after 6 LBFGS steps Proposed step size: 0.0000003666 New energy: -10088.7417676859 LBFGS step = 0.000000367 Function value and RMS = -10088.7417676859 0.0000024471 after 7 LBFGS steps Proposed step size: 0.0000004627 New energy: -10088.7417677343 LBFGS step = 0.000000463 Function value and RMS = -10088.7417677343 0.0000027254 after 8 LBFGS steps Proposed step size: 0.0000023774 New energy: -10088.7417676440 LBFGS step = 0.000002377 Function value and RMS = -10088.7417676440 0.0000034395 after 9 LBFGS steps Proposed step size: 0.0000089732 New energy: -10088.7417677259 LBFGS step = 0.000008973 Function value and RMS = -10088.7417677259 0.0000070278 after 10 LBFGS steps Proposed step size: 0.0000037664 New energy: -10088.7417677157 LBFGS step = 0.000003766 Function value and RMS = -10088.7417677157 0.0000028473 after 11 LBFGS steps Proposed step size: 0.0000036283 New energy: -10088.7417677054 LBFGS step = 0.000003628 Function value and RMS = -10088.7417677054 0.0000024667 after 12 LBFGS steps Proposed step size: 0.0000049766 New energy: -10088.7417677343 LBFGS step = 0.000004977 Function value and RMS = -10088.7417677343 0.0000030198 after 13 LBFGS steps Proposed step size: 0.0000074424 New energy: -10088.7417677380 LBFGS step = 0.000007442 Function value and RMS = -10088.7417677380 0.0000055034 after 14 LBFGS steps Proposed step size: 0.0000057177 New energy: -10088.7417677334 LBFGS step = 0.000005718 Function value and RMS = -10088.7417677334 0.0000030596 after 15 LBFGS steps Proposed step size: 0.0000015694 New energy: -10088.7417676682 LBFGS step = 0.000001569 Function value and RMS = -10088.7417676682 0.0000023021 after 16 LBFGS steps Proposed step size: 0.0000018258 New energy: -10088.7417677213 LBFGS step = 0.000001826 Function value and RMS = -10088.7417677213 0.0000032310 after 17 LBFGS steps Proposed step size: 0.0000042311 New energy: -10088.7417677278 LBFGS step = 0.000004231 Function value and RMS = -10088.7417677278 0.0000048145 after 18 LBFGS steps Proposed step size: 0.0000032466 New energy: -10088.7417677501 LBFGS step = 0.000003247 Function value and RMS = -10088.7417677501 0.0000033921 after 19 LBFGS steps Proposed step size: 0.0000084678 New energy: -10088.7417676756 LBFGS step = 0.000008468 Function value and RMS = -10088.7417676756 0.0000029533 after 20 LBFGS steps Proposed step size: 0.0000052594 New energy: -10088.7417676728 LBFGS step = 0.000005259 Function value and RMS = -10088.7417676728 0.0000039901 after 21 LBFGS steps Proposed step size: 0.0000040069 New energy: -10088.7417677240 LBFGS step = 0.000004007 Function value and RMS = -10088.7417677240 0.0000033618 after 22 LBFGS steps Proposed step size: 0.0000088046 New energy: -10088.7417676970 LBFGS step = 0.000008805 Function value and RMS = -10088.7417676970 0.0000049172 after 23 LBFGS steps Proposed step size: 0.0000046141 New energy: -10088.7417676719 LBFGS step = 0.000004614 Function value and RMS = -10088.7417676719 0.0000043725 after 24 LBFGS steps Proposed step size: 0.0000013371 New energy: -10088.7417676952 LBFGS step = 0.000001337 Function value and RMS = -10088.7417676952 0.0000027056 after 25 LBFGS steps Proposed step size: 0.0000008506 New energy: -10088.7417677352 LBFGS step = 0.000000851 Function value and RMS = -10088.7417677352 0.0000025075 after 26 LBFGS steps Proposed step size: 0.0000047321 New energy: -10088.7417676812 LBFGS step = 0.000004732 Function value and RMS = -10088.7417676812 0.0000031742 after 27 LBFGS steps Proposed step size: 0.0000105666 New energy: -10088.7417677110 LBFGS step = 0.000010567 Function value and RMS = -10088.7417677110 0.0000078304 after 28 LBFGS steps Proposed step size: 0.0000053284 New energy: -10088.7417677091 LBFGS step = 0.000005328 Function value and RMS = -10088.7417677091 0.0000028400 after 29 LBFGS steps Proposed step size: 0.0000032926 New energy: -10088.7417676784 LBFGS step = 0.000003293 Function value and RMS = -10088.7417676784 0.0000022883 after 30 LBFGS steps Proposed step size: 0.0000054939 New energy: -10088.7417677548 LBFGS step = 0.000005494 Function value and RMS = -10088.7417677548 0.0000031405 after 31 LBFGS steps Proposed step size: 0.0000069126 New energy: -10088.7417677045 LBFGS step = 0.000006913 Function value and RMS = -10088.7417677045 0.0000052549 after 32 LBFGS steps Proposed step size: 0.0000050555 New energy: -10088.7417676924 LBFGS step = 0.000005056 Function value and RMS = -10088.7417676924 0.0000030222 after 33 LBFGS steps Proposed step size: 0.0000025279 New energy: -10088.7417677119 LBFGS step = 0.000002528 Function value and RMS = -10088.7417677119 0.0000024760 after 34 LBFGS steps Proposed step size: 0.0000044068 New energy: -10088.7417677119 LBFGS step = 0.000004407 Function value and RMS = -10088.7417677119 0.0000041740 after 35 LBFGS steps Proposed step size: 0.0000063929 New energy: -10088.7417677147 LBFGS step = 0.000006393 Function value and RMS = -10088.7417677147 0.0000045702 after 36 LBFGS steps Proposed step size: 0.0000041525 New energy: -10088.7417677110 LBFGS step = 0.000004152 Function value and RMS = -10088.7417677110 0.0000031834 after 37 LBFGS steps Proposed step size: 0.0000109792 New energy: -10088.7417677119 LBFGS step = 0.000010979 Function value and RMS = -10088.7417677119 0.0000035591 after 38 LBFGS steps Proposed step size: 0.0000057558 New energy: -10088.7417676458 LBFGS step = 0.000005756 Function value and RMS = -10088.7417676458 0.0000044777 after 39 LBFGS steps Proposed step size: 0.0000030685 New energy: -10088.7417677082 LBFGS step = 0.000003068 Function value and RMS = -10088.7417677082 0.0000036041 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0011269730 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000036 Beginning of optimization cycle 227. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.87526 -7.79832 -7.95221 -10088.741771638393 -10088.741771653295 -10088.741767708212 Predicted gradient component = 0.0000074506 Function value and RMS = -7.7983154918 0.0000339355 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0021992738 ,factor on device: 0.0021992738 ,G norm: 0.0021992738 Proposed step size: 0.0002199274 D,D2,D3,E+,E-,E = -7.85384 -7.79832 -7.90937 -10088.741771616973 -10088.741771653295 -10088.741767708212 Predicted gradient component = 0.0000181608 New energy: -7.7983154835 LBFGS step = 0.000000484 Function value and RMS = -7.7983154835 0.0000297790 after 1 LBFGS steps Eigenvalue % change = 0.000000106 Diagonal inverse Hessian elements = 0.0002240503 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798315 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798315 -0.000000 0.500000 0.007929 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676942 0.0000036041 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000097070 New energy: -10088.7417677483 LBFGS step = 0.000009707 Function value and RMS = -10088.7417677483 0.0000053919 after 1 LBFGS steps Proposed step size: 0.0000041962 New energy: -10088.7417677622 LBFGS step = 0.000004196 Function value and RMS = -10088.7417677622 0.0000048741 after 2 LBFGS steps Proposed step size: 0.0000002672 New energy: -10088.7417677436 LBFGS step = 0.000000267 Function value and RMS = -10088.7417677436 0.0000031285 after 3 LBFGS steps Proposed step size: 0.0000041444 New energy: -10088.7417677650 LBFGS step = 0.000004144 Function value and RMS = -10088.7417677650 0.0000023722 after 4 LBFGS steps Proposed step size: 0.0000058247 New energy: -10088.7417677287 LBFGS step = 0.000005825 Function value and RMS = -10088.7417677287 0.0000030419 after 5 LBFGS steps Proposed step size: 0.0000128349 New energy: -10088.7417676765 LBFGS step = 0.000012835 Function value and RMS = -10088.7417676765 0.0000093823 after 6 LBFGS steps Proposed step size: 0.0000034597 New energy: -10088.7417677157 LBFGS step = 0.000003460 Function value and RMS = -10088.7417677157 0.0000029641 after 7 LBFGS steps Proposed step size: 0.0000009096 New energy: -10088.7417677520 LBFGS step = 0.000000910 Function value and RMS = -10088.7417677520 0.0000022309 after 8 LBFGS steps Proposed step size: 0.0000025105 New energy: -10088.7417677063 LBFGS step = 0.000002510 Function value and RMS = -10088.7417677063 0.0000028692 after 9 LBFGS steps Proposed step size: 0.0000047781 New energy: -10088.7417676831 LBFGS step = 0.000004778 Function value and RMS = -10088.7417676831 0.0000033221 after 10 LBFGS steps Proposed step size: 0.0000132332 New energy: -10088.7417677045 LBFGS step = 0.000013233 Function value and RMS = -10088.7417677045 0.0000115066 after 11 LBFGS steps Proposed step size: 0.0000017112 New energy: -10088.7417677864 LBFGS step = 0.000001711 Function value and RMS = -10088.7417677864 0.0000023875 after 12 LBFGS steps Proposed step size: 0.0000007132 New energy: -10088.7417677129 LBFGS step = 0.000000713 Function value and RMS = -10088.7417677129 0.0000020277 after 13 LBFGS steps Proposed step size: 0.0000044970 New energy: -10088.7417677250 LBFGS step = 0.000004497 Function value and RMS = -10088.7417677250 0.0000026081 after 14 LBFGS steps Proposed step size: 0.0000066670 New energy: -10088.7417676831 LBFGS step = 0.000006667 Function value and RMS = -10088.7417676831 0.0000052662 after 15 LBFGS steps Proposed step size: 0.0000067216 New energy: -10088.7417677687 LBFGS step = 0.000006722 Function value and RMS = -10088.7417677687 0.0000028778 after 16 LBFGS steps Proposed step size: 0.0000036890 New energy: -10088.7417677101 LBFGS step = 0.000003689 Function value and RMS = -10088.7417677101 0.0000022535 after 17 LBFGS steps Proposed step size: 0.0000051593 New energy: -10088.7417676989 LBFGS step = 0.000005159 Function value and RMS = -10088.7417676989 0.0000035311 after 18 LBFGS steps Proposed step size: 0.0000052039 New energy: -10088.7417677483 LBFGS step = 0.000005204 Function value and RMS = -10088.7417677483 0.0000041572 after 19 LBFGS steps Proposed step size: 0.0000024803 New energy: -10088.7417676989 LBFGS step = 0.000002480 Function value and RMS = -10088.7417676989 0.0000029280 after 20 LBFGS steps Proposed step size: 0.0000063755 New energy: -10088.7417677315 LBFGS step = 0.000006375 Function value and RMS = -10088.7417677315 0.0000032698 after 21 LBFGS steps Proposed step size: 0.0000040101 New energy: -10088.7417677185 LBFGS step = 0.000004010 Function value and RMS = -10088.7417677185 0.0000040686 after 22 LBFGS steps Proposed step size: 0.0000024441 New energy: -10088.7417676663 LBFGS step = 0.000002444 Function value and RMS = -10088.7417676663 0.0000031242 after 23 LBFGS steps Proposed step size: 0.0000117515 New energy: -10088.7417676831 LBFGS step = 0.000011752 Function value and RMS = -10088.7417676831 0.0000032177 after 24 LBFGS steps Proposed step size: 0.0000055115 New energy: -10088.7417677036 LBFGS step = 0.000005511 Function value and RMS = -10088.7417677036 0.0000053081 after 25 LBFGS steps Proposed step size: 0.0000002077 New energy: -10088.7417676626 LBFGS step = 0.000000208 Function value and RMS = -10088.7417676626 0.0000031361 after 26 LBFGS steps Proposed step size: 0.0000029012 New energy: -10088.7417677836 LBFGS step = 0.000002901 Function value and RMS = -10088.7417677836 0.0000023905 after 27 LBFGS steps Proposed step size: 0.0000042121 New energy: -10088.7417677594 LBFGS step = 0.000004212 Function value and RMS = -10088.7417677594 0.0000029025 after 28 LBFGS steps Proposed step size: 0.0000083078 New energy: -10088.7417677622 LBFGS step = 0.000008308 Function value and RMS = -10088.7417677622 0.0000032786 after 29 LBFGS steps Proposed step size: 0.0000161594 New energy: -10088.7417676924 LBFGS step = 0.000016159 Function value and RMS = -10088.7417676924 0.0000177982 after 30 LBFGS steps Proposed step size: 0.0000048709 New energy: -10088.7417677520 LBFGS step = 0.000004871 Function value and RMS = -10088.7417677520 0.0000024917 after 31 LBFGS steps Proposed step size: 0.0000001875 New energy: -10088.7417677827 LBFGS step = 0.000000188 Function value and RMS = -10088.7417677827 0.0000019543 after 32 LBFGS steps Proposed step size: 0.0000031996 New energy: -10088.7417677576 LBFGS step = 0.000003200 Function value and RMS = -10088.7417677576 0.0000026106 after 33 LBFGS steps Proposed step size: 0.0000051839 New energy: -10088.7417677464 LBFGS step = 0.000005184 Function value and RMS = -10088.7417677464 0.0000049814 after 34 LBFGS steps Proposed step size: 0.0000049362 New energy: -10088.7417677278 LBFGS step = 0.000004936 Function value and RMS = -10088.7417677278 0.0000031923 after 35 LBFGS steps Proposed step size: 0.0000064538 New energy: -10088.7417677129 LBFGS step = 0.000006454 Function value and RMS = -10088.7417677129 0.0000023625 after 36 LBFGS steps Proposed step size: 0.0000059500 New energy: -10088.7417677920 LBFGS step = 0.000005950 Function value and RMS = -10088.7417677920 0.0000036965 after 37 LBFGS steps Proposed step size: 0.0000064317 New energy: -10088.7417677268 LBFGS step = 0.000006432 Function value and RMS = -10088.7417677268 0.0000034191 after 38 LBFGS steps Proposed step size: 0.0000033441 New energy: -10088.7417677166 LBFGS step = 0.000003344 Function value and RMS = -10088.7417677166 0.0000027580 after 39 LBFGS steps Proposed step size: 0.0000063550 New energy: -10088.7417677967 LBFGS step = 0.000006355 Function value and RMS = -10088.7417677967 0.0000054059 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006289698 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000054 Beginning of optimization cycle 228. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77189 -7.79831 -7.74546 -10088.741771636531 -10088.741771728732 -10088.741767796688 Predicted gradient component = 0.0000461005 Function value and RMS = -7.7983144807 0.0000322485 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0020899441 ,factor on device: 0.0020899441 ,G norm: 0.0020899441 Proposed step size: 0.0002089944 D,D2,D3,E+,E-,E = -7.75512 -7.79831 -7.71193 -10088.741771641187 -10088.741771707311 -10088.741767796688 Predicted gradient component = 0.0000330620 New energy: -7.7983144923 LBFGS step = 0.000000437 Function value and RMS = -7.7983144923 0.0000294284 after 1 LBFGS steps Eigenvalue % change = 0.000000149 Diagonal inverse Hessian elements = 0.0002442257 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798314 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798314 -0.000000 0.500000 0.006219 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677911 0.0000054059 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000016097 New energy: -10088.7417677939 LBFGS step = 0.000001610 Function value and RMS = -10088.7417677939 0.0000028913 after 1 LBFGS steps Proposed step size: 0.0000014334 New energy: -10088.7417677473 LBFGS step = 0.000001433 Function value and RMS = -10088.7417677473 0.0000026750 after 2 LBFGS steps Proposed step size: 0.0000065952 New energy: -10088.7417677622 LBFGS step = 0.000006595 Function value and RMS = -10088.7417677622 0.0000029300 after 3 LBFGS steps Proposed step size: 0.0000083037 New energy: -10088.7417677091 LBFGS step = 0.000008304 Function value and RMS = -10088.7417677091 0.0000067703 after 4 LBFGS steps Proposed step size: 0.0000018982 New energy: -10088.7417676942 LBFGS step = 0.000001898 Function value and RMS = -10088.7417676942 0.0000029036 after 5 LBFGS steps Proposed step size: 0.0000026999 New energy: -10088.7417676579 LBFGS step = 0.000002700 Function value and RMS = -10088.7417676579 0.0000021384 after 6 LBFGS steps Proposed step size: 0.0000040144 New energy: -10088.7417677166 LBFGS step = 0.000004014 Function value and RMS = -10088.7417677166 0.0000026913 after 7 LBFGS steps Proposed step size: 0.0000055189 New energy: -10088.7417676719 LBFGS step = 0.000005519 Function value and RMS = -10088.7417676719 0.0000028778 after 8 LBFGS steps Proposed step size: 0.0000137439 New energy: -10088.7417676710 LBFGS step = 0.000013744 Function value and RMS = -10088.7417676710 0.0000132440 after 9 LBFGS steps Proposed step size: 0.0000035656 New energy: -10088.7417677138 LBFGS step = 0.000003566 Function value and RMS = -10088.7417677138 0.0000024228 after 10 LBFGS steps Proposed step size: 0.0000001402 New energy: -10088.7417677082 LBFGS step = 0.000000140 Function value and RMS = -10088.7417677082 0.0000018694 after 11 LBFGS steps Proposed step size: 0.0000031808 New energy: -10088.7417677073 LBFGS step = 0.000003181 Function value and RMS = -10088.7417677073 0.0000024617 after 12 LBFGS steps Proposed step size: 0.0000054262 New energy: -10088.7417677315 LBFGS step = 0.000005426 Function value and RMS = -10088.7417677315 0.0000034247 after 13 LBFGS steps Proposed step size: 0.0000121500 New energy: -10088.7417678162 LBFGS step = 0.000012150 Function value and RMS = -10088.7417678162 0.0000051020 after 14 LBFGS steps Proposed step size: 0.0000005837 New energy: -10088.7417677231 LBFGS step = 0.000000584 Function value and RMS = -10088.7417677231 0.0000021187 after 15 LBFGS steps Proposed step size: 0.0000012274 New energy: -10088.7417677715 LBFGS step = 0.000001227 Function value and RMS = -10088.7417677715 0.0000024171 after 16 LBFGS steps Proposed step size: 0.0000030500 New energy: -10088.7417676924 LBFGS step = 0.000003050 Function value and RMS = -10088.7417676924 0.0000029417 after 17 LBFGS steps Proposed step size: 0.0000087716 New energy: -10088.7417677781 LBFGS step = 0.000008772 Function value and RMS = -10088.7417677781 0.0000082654 after 18 LBFGS steps Proposed step size: 0.0000024235 New energy: -10088.7417677604 LBFGS step = 0.000002424 Function value and RMS = -10088.7417677604 0.0000027534 after 19 LBFGS steps Proposed step size: 0.0000018236 New energy: -10088.7417677417 LBFGS step = 0.000001824 Function value and RMS = -10088.7417677417 0.0000020106 after 20 LBFGS steps Proposed step size: 0.0000039475 New energy: -10088.7417677622 LBFGS step = 0.000003948 Function value and RMS = -10088.7417677622 0.0000026251 after 21 LBFGS steps Proposed step size: 0.0000054954 New energy: -10088.7417677091 LBFGS step = 0.000005495 Function value and RMS = -10088.7417677091 0.0000030426 after 22 LBFGS steps Proposed step size: 0.0000130280 New energy: -10088.7417676756 LBFGS step = 0.000013028 Function value and RMS = -10088.7417676756 0.0000115905 after 23 LBFGS steps Proposed step size: 0.0000012714 New energy: -10088.7417676812 LBFGS step = 0.000001271 Function value and RMS = -10088.7417676812 0.0000025587 after 24 LBFGS steps Proposed step size: 0.0000001757 New energy: -10088.7417677296 LBFGS step = 0.000000176 Function value and RMS = -10088.7417677296 0.0000018147 after 25 LBFGS steps Proposed step size: 0.0000023221 New energy: -10088.7417677008 LBFGS step = 0.000002322 Function value and RMS = -10088.7417677008 0.0000023595 after 26 LBFGS steps Proposed step size: 0.0000041353 New energy: -10088.7417677073 LBFGS step = 0.000004135 Function value and RMS = -10088.7417677073 0.0000027010 after 27 LBFGS steps Proposed step size: 0.0000121121 New energy: -10088.7417677175 LBFGS step = 0.000012112 Function value and RMS = -10088.7417677175 0.0000119178 after 28 LBFGS steps Proposed step size: 0.0000012817 New energy: -10088.7417677715 LBFGS step = 0.000001282 Function value and RMS = -10088.7417677715 0.0000022921 after 29 LBFGS steps Proposed step size: 0.0000006567 New energy: -10088.7417677557 LBFGS step = 0.000000657 Function value and RMS = -10088.7417677557 0.0000017322 after 30 LBFGS steps Proposed step size: 0.0000035177 New energy: -10088.7417677194 LBFGS step = 0.000003518 Function value and RMS = -10088.7417677194 0.0000022840 after 31 LBFGS steps Proposed step size: 0.0000042029 New energy: -10088.7417677073 LBFGS step = 0.000004203 Function value and RMS = -10088.7417677073 0.0000029864 after 32 LBFGS steps Proposed step size: 0.0000104938 New energy: -10088.7417677073 LBFGS step = 0.000010494 Function value and RMS = -10088.7417677073 0.0000058507 after 33 LBFGS steps Proposed step size: 0.0000007915 New energy: -10088.7417676877 LBFGS step = 0.000000792 Function value and RMS = -10088.7417676877 0.0000020358 after 34 LBFGS steps Proposed step size: 0.0000002332 New energy: -10088.7417677604 LBFGS step = 0.000000233 Function value and RMS = -10088.7417677604 0.0000020637 after 35 LBFGS steps Proposed step size: 0.0000021532 New energy: -10088.7417676989 LBFGS step = 0.000002153 Function value and RMS = -10088.7417676989 0.0000025969 after 36 LBFGS steps Proposed step size: 0.0000063390 New energy: -10088.7417677082 LBFGS step = 0.000006339 Function value and RMS = -10088.7417677082 0.0000068863 after 37 LBFGS steps Proposed step size: 0.0000023095 New energy: -10088.7417677250 LBFGS step = 0.000002310 Function value and RMS = -10088.7417677250 0.0000024426 after 38 LBFGS steps Proposed step size: 0.0000025524 New energy: -10088.7417676868 LBFGS step = 0.000002552 Function value and RMS = -10088.7417676868 0.0000017591 after 39 LBFGS steps Proposed step size: 0.0000037678 New energy: -10088.7417677371 LBFGS step = 0.000003768 Function value and RMS = -10088.7417677371 0.0000022156 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0013282129 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000022 Beginning of optimization cycle 229. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.76723 -7.79831 -7.73615 -10088.741771584377 -10088.741771657020 -10088.741767737083 Predicted gradient component = 0.0000363216 Function value and RMS = -7.7983119999 0.0000417438 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0027053069 ,factor on device: 0.0027053069 ,G norm: 0.0027053069 Proposed step size: 0.0002705307 D,D2,D3,E+,E-,E = -7.77282 -7.79831 -7.74732 -10088.741771608591 -10088.741771638393 -10088.741767737083 Predicted gradient component = 0.0000149012 New energy: -7.7983119859 LBFGS step = 0.000000732 Function value and RMS = -7.7983119859 0.0000298245 after 1 LBFGS steps Eigenvalue % change = 0.000000180 Diagonal inverse Hessian elements = 0.0002184106 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798312 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798312 -0.000000 0.500000 0.024059 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677194 0.0000022156 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000046020 New energy: -10088.7417677110 LBFGS step = 0.000004602 Function value and RMS = -10088.7417677110 0.0000026674 after 1 LBFGS steps Proposed step size: 0.0000105542 New energy: -10088.7417677669 LBFGS step = 0.000010554 Function value and RMS = -10088.7417677669 0.0000073338 after 2 LBFGS steps Proposed step size: 0.0000020985 New energy: -10088.7417677026 LBFGS step = 0.000002098 Function value and RMS = -10088.7417677026 0.0000020294 after 3 LBFGS steps Proposed step size: 0.0000008818 New energy: -10088.7417677371 LBFGS step = 0.000000882 Function value and RMS = -10088.7417677371 0.0000018538 after 4 LBFGS steps Proposed step size: 0.0000011554 New energy: -10088.7417677576 LBFGS step = 0.000001155 Function value and RMS = -10088.7417677576 0.0000024077 after 5 LBFGS steps Proposed step size: 0.0000049586 New energy: -10088.7417676961 LBFGS step = 0.000004959 Function value and RMS = -10088.7417676961 0.0000037467 after 6 LBFGS steps Proposed step size: 0.0000089055 New energy: -10088.7417677399 LBFGS step = 0.000008906 Function value and RMS = -10088.7417677399 0.0000039403 after 7 LBFGS steps Proposed step size: 0.0000020393 New energy: -10088.7417677511 LBFGS step = 0.000002039 Function value and RMS = -10088.7417677511 0.0000019491 after 8 LBFGS steps Proposed step size: 0.0000032082 New energy: -10088.7417677017 LBFGS step = 0.000003208 Function value and RMS = -10088.7417677017 0.0000022781 after 9 LBFGS steps Proposed step size: 0.0000031201 New energy: -10088.7417676998 LBFGS step = 0.000003120 Function value and RMS = -10088.7417676998 0.0000027724 after 10 LBFGS steps Proposed step size: 0.0000082779 New energy: -10088.7417677734 LBFGS step = 0.000008278 Function value and RMS = -10088.7417677734 0.0000065666 after 11 LBFGS steps Proposed step size: 0.0000005080 New energy: -10088.7417677231 LBFGS step = 0.000000508 Function value and RMS = -10088.7417677231 0.0000021284 after 12 LBFGS steps Proposed step size: 0.0000003967 New energy: -10088.7417676710 LBFGS step = 0.000000397 Function value and RMS = -10088.7417676710 0.0000018670 after 13 LBFGS steps Proposed step size: 0.0000014343 New energy: -10088.7417676896 LBFGS step = 0.000001434 Function value and RMS = -10088.7417676896 0.0000023700 after 14 LBFGS steps Proposed step size: 0.0000044264 New energy: -10088.7417677352 LBFGS step = 0.000004426 Function value and RMS = -10088.7417677352 0.0000035245 after 15 LBFGS steps Proposed step size: 0.0000068419 New energy: -10088.7417677306 LBFGS step = 0.000006842 Function value and RMS = -10088.7417677306 0.0000031394 after 16 LBFGS steps Proposed step size: 0.0000028512 New energy: -10088.7417676887 LBFGS step = 0.000002851 Function value and RMS = -10088.7417676887 0.0000020641 after 17 LBFGS steps Proposed step size: 0.0000040009 New energy: -10088.7417677213 LBFGS step = 0.000004001 Function value and RMS = -10088.7417677213 0.0000025925 after 18 LBFGS steps Proposed step size: 0.0000026001 New energy: -10088.7417677259 LBFGS step = 0.000002600 Function value and RMS = -10088.7417677259 0.0000029774 after 19 LBFGS steps Proposed step size: 0.0000040805 New energy: -10088.7417677101 LBFGS step = 0.000004080 Function value and RMS = -10088.7417677101 0.0000024534 after 20 LBFGS steps Proposed step size: 0.0000062022 New energy: -10088.7417677101 LBFGS step = 0.000006202 Function value and RMS = -10088.7417677101 0.0000067693 after 21 LBFGS steps Proposed step size: 0.0000003896 New energy: -10088.7417677175 LBFGS step = 0.000000390 Function value and RMS = -10088.7417677175 0.0000022746 after 22 LBFGS steps Proposed step size: 0.0000003288 New energy: -10088.7417677334 LBFGS step = 0.000000329 Function value and RMS = -10088.7417677334 0.0000018386 after 23 LBFGS steps Proposed step size: 0.0000028237 New energy: -10088.7417677324 LBFGS step = 0.000002824 Function value and RMS = -10088.7417677324 0.0000023565 after 24 LBFGS steps Proposed step size: 0.0000043562 New energy: -10088.7417676421 LBFGS step = 0.000004356 Function value and RMS = -10088.7417676421 0.0000031049 after 25 LBFGS steps Proposed step size: 0.0000084800 New energy: -10088.7417676719 LBFGS step = 0.000008480 Function value and RMS = -10088.7417676719 0.0000033834 after 26 LBFGS steps Proposed step size: 0.0000008531 New energy: -10088.7417676924 LBFGS step = 0.000000853 Function value and RMS = -10088.7417676924 0.0000018719 after 27 LBFGS steps Proposed step size: 0.0000009065 New energy: -10088.7417676859 LBFGS step = 0.000000906 Function value and RMS = -10088.7417676859 0.0000022829 after 28 LBFGS steps Proposed step size: 0.0000019209 New energy: -10088.7417677576 LBFGS step = 0.000001921 Function value and RMS = -10088.7417677576 0.0000028191 after 29 LBFGS steps Proposed step size: 0.0000056070 New energy: -10088.7417677417 LBFGS step = 0.000005607 Function value and RMS = -10088.7417677417 0.0000046459 after 30 LBFGS steps Proposed step size: 0.0000018144 New energy: -10088.7417677483 LBFGS step = 0.000001814 Function value and RMS = -10088.7417677483 0.0000020693 after 31 LBFGS steps Proposed step size: 0.0000019827 New energy: -10088.7417677436 LBFGS step = 0.000001983 Function value and RMS = -10088.7417677436 0.0000021641 after 32 LBFGS steps Proposed step size: 0.0000030260 New energy: -10088.7417677073 LBFGS step = 0.000003026 Function value and RMS = -10088.7417677073 0.0000025973 after 33 LBFGS steps Proposed step size: 0.0000069403 New energy: -10088.7417676896 LBFGS step = 0.000006940 Function value and RMS = -10088.7417676896 0.0000070841 after 34 LBFGS steps Proposed step size: 0.0000012550 New energy: -10088.7417676756 LBFGS step = 0.000001255 Function value and RMS = -10088.7417676756 0.0000024519 after 35 LBFGS steps Proposed step size: 0.0000009122 New energy: -10088.7417677911 LBFGS step = 0.000000912 Function value and RMS = -10088.7417677911 0.0000017883 after 36 LBFGS steps Proposed step size: 0.0000021238 New energy: -10088.7417677334 LBFGS step = 0.000002124 Function value and RMS = -10088.7417677334 0.0000023104 after 37 LBFGS steps Proposed step size: 0.0000035894 New energy: -10088.7417677557 LBFGS step = 0.000003589 Function value and RMS = -10088.7417677557 0.0000027557 after 38 LBFGS steps Proposed step size: 0.0000098558 New energy: -10088.7417677194 LBFGS step = 0.000009856 Function value and RMS = -10088.7417677194 0.0000078393 after 39 LBFGS steps Proposed step size: 0.0000012177 New energy: -10088.7417677557 LBFGS step = 0.000001218 Function value and RMS = -10088.7417677557 0.0000020045 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003095684 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000020 Beginning of optimization cycle 230. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81938 -7.79831 -7.84046 -10088.741771657951 -10088.741771672852 -10088.741767755710 Predicted gradient component = 0.0000074506 Function value and RMS = -7.7983105174 0.0000287916 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0018659113 ,factor on device: 0.0018659113 ,G norm: 0.0018659113 Proposed step size: 0.0001865911 D,D2,D3,E+,E-,E = -7.80169 -7.79831 -7.80507 -10088.741771657020 -10088.741771656089 -10088.741767755710 Predicted gradient component = -0.0000004657 New energy: -7.7983105106 LBFGS step = 0.000000348 Function value and RMS = -7.7983105106 0.0000281106 after 1 LBFGS steps Eigenvalue % change = 0.000000087 Diagonal inverse Hessian elements = 0.0003431172 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798311 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798311 -0.000000 0.500000 0.006421 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677380 0.0000020045 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000001548 New energy: -10088.7417676765 LBFGS step = 0.000000155 Function value and RMS = -10088.7417676765 0.0000018008 after 1 LBFGS steps Proposed step size: 0.0000024847 New energy: -10088.7417677054 LBFGS step = 0.000002485 Function value and RMS = -10088.7417677054 0.0000023837 after 2 LBFGS steps Proposed step size: 0.0000045183 New energy: -10088.7417677036 LBFGS step = 0.000004518 Function value and RMS = -10088.7417677036 0.0000036817 after 3 LBFGS steps Proposed step size: 0.0000074342 New energy: -10088.7417677687 LBFGS step = 0.000007434 Function value and RMS = -10088.7417677687 0.0000030161 after 4 LBFGS steps Proposed step size: 0.0000020807 New energy: -10088.7417677259 LBFGS step = 0.000002081 Function value and RMS = -10088.7417677259 0.0000020681 after 5 LBFGS steps Proposed step size: 0.0000028473 New energy: -10088.7417677268 LBFGS step = 0.000002847 Function value and RMS = -10088.7417677268 0.0000026035 after 6 LBFGS steps Proposed step size: 0.0000027476 New energy: -10088.7417677818 LBFGS step = 0.000002748 Function value and RMS = -10088.7417677818 0.0000030064 after 7 LBFGS steps Proposed step size: 0.0000054827 New energy: -10088.7417677157 LBFGS step = 0.000005483 Function value and RMS = -10088.7417677157 0.0000025901 after 8 LBFGS steps Proposed step size: 0.0000051787 New energy: -10088.7417676924 LBFGS step = 0.000005179 Function value and RMS = -10088.7417676924 0.0000051503 after 9 LBFGS steps Proposed step size: 0.0000002562 New energy: -10088.7417677119 LBFGS step = 0.000000256 Function value and RMS = -10088.7417677119 0.0000023653 after 10 LBFGS steps Proposed step size: 0.0000010035 New energy: -10088.7417677790 LBFGS step = 0.000001003 Function value and RMS = -10088.7417677790 0.0000020833 after 11 LBFGS steps Proposed step size: 0.0000032269 New energy: -10088.7417677548 LBFGS step = 0.000003227 Function value and RMS = -10088.7417677548 0.0000025998 after 12 LBFGS steps Proposed step size: 0.0000054670 New energy: -10088.7417676831 LBFGS step = 0.000005467 Function value and RMS = -10088.7417676831 0.0000031665 after 13 LBFGS steps Proposed step size: 0.0000106399 New energy: -10088.7417677576 LBFGS step = 0.000010640 Function value and RMS = -10088.7417677576 0.0000053201 after 14 LBFGS steps Proposed step size: 0.0000010249 New energy: -10088.7417677380 LBFGS step = 0.000001025 Function value and RMS = -10088.7417677380 0.0000018507 after 15 LBFGS steps Proposed step size: 0.0000001629 New energy: -10088.7417677008 LBFGS step = 0.000000163 Function value and RMS = -10088.7417677008 0.0000018895 after 16 LBFGS steps Proposed step size: 0.0000018486 New energy: -10088.7417677166 LBFGS step = 0.000001849 Function value and RMS = -10088.7417677166 0.0000023953 after 17 LBFGS steps Proposed step size: 0.0000046585 New energy: -10088.7417676831 LBFGS step = 0.000004658 Function value and RMS = -10088.7417676831 0.0000054239 after 18 LBFGS steps Proposed step size: 0.0000034002 New energy: -10088.7417677548 LBFGS step = 0.000003400 Function value and RMS = -10088.7417677548 0.0000023352 after 19 LBFGS steps Proposed step size: 0.0000032493 New energy: -10088.7417677678 LBFGS step = 0.000003249 Function value and RMS = -10088.7417677678 0.0000018312 after 20 LBFGS steps Proposed step size: 0.0000037656 New energy: -10088.7417677324 LBFGS step = 0.000003766 Function value and RMS = -10088.7417677324 0.0000023374 after 21 LBFGS steps Proposed step size: 0.0000054719 New energy: -10088.7417676980 LBFGS step = 0.000005472 Function value and RMS = -10088.7417676980 0.0000035021 after 22 LBFGS steps Proposed step size: 0.0000072446 New energy: -10088.7417676914 LBFGS step = 0.000007245 Function value and RMS = -10088.7417676914 0.0000029608 after 23 LBFGS steps Proposed step size: 0.0000012868 New energy: -10088.7417677166 LBFGS step = 0.000001287 Function value and RMS = -10088.7417677166 0.0000020789 after 24 LBFGS steps Proposed step size: 0.0000020875 New energy: -10088.7417677157 LBFGS step = 0.000002087 Function value and RMS = -10088.7417677157 0.0000028168 after 25 LBFGS steps Proposed step size: 0.0000027742 New energy: -10088.7417676933 LBFGS step = 0.000002774 Function value and RMS = -10088.7417676933 0.0000035982 after 26 LBFGS steps Proposed step size: 0.0000040424 New energy: -10088.7417676728 LBFGS step = 0.000004042 Function value and RMS = -10088.7417676728 0.0000028034 after 27 LBFGS steps Proposed step size: 0.0000119024 New energy: -10088.7417677660 LBFGS step = 0.000011902 Function value and RMS = -10088.7417677660 0.0000046366 after 28 LBFGS steps Proposed step size: 0.0000039347 New energy: -10088.7417677352 LBFGS step = 0.000003935 Function value and RMS = -10088.7417677352 0.0000030667 after 29 LBFGS steps Proposed step size: 0.0000003585 New energy: -10088.7417676644 LBFGS step = 0.000000358 Function value and RMS = -10088.7417676644 0.0000026030 after 30 LBFGS steps Proposed step size: 0.0000054445 New energy: -10088.7417677157 LBFGS step = 0.000005445 Function value and RMS = -10088.7417677157 0.0000038842 after 31 LBFGS steps Proposed step size: 0.0000072354 New energy: -10088.7417677362 LBFGS step = 0.000007235 Function value and RMS = -10088.7417677362 0.0000053476 after 32 LBFGS steps Proposed step size: 0.0000003293 New energy: -10088.7417677129 LBFGS step = 0.000000329 Function value and RMS = -10088.7417677129 0.0000027439 after 33 LBFGS steps Proposed step size: 0.0000036036 New energy: -10088.7417677548 LBFGS step = 0.000003604 Function value and RMS = -10088.7417677548 0.0000020254 after 34 LBFGS steps Proposed step size: 0.0000059054 New energy: -10088.7417677045 LBFGS step = 0.000005905 Function value and RMS = -10088.7417677045 0.0000028087 after 35 LBFGS steps Proposed step size: 0.0000082242 New energy: -10088.7417676747 LBFGS step = 0.000008224 Function value and RMS = -10088.7417676747 0.0000030506 after 36 LBFGS steps Proposed step size: 0.0000178817 New energy: -10088.7417677753 LBFGS step = 0.000017882 Function value and RMS = -10088.7417677753 0.0000160650 after 37 LBFGS steps Proposed step size: 0.0000059785 New energy: -10088.7417677231 LBFGS step = 0.000005979 Function value and RMS = -10088.7417677231 0.0000024315 after 38 LBFGS steps Proposed step size: 0.0000002336 New energy: -10088.7417677604 LBFGS step = 0.000000234 Function value and RMS = -10088.7417677604 0.0000018282 after 39 LBFGS steps Proposed step size: 0.0000027722 New energy: -10088.7417677110 LBFGS step = 0.000002772 Function value and RMS = -10088.7417677110 0.0000023887 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014312328 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000024 Beginning of optimization cycle 231. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78027 -7.79831 -7.76223 -10088.741771590896 -10088.741771611385 -10088.741767711006 Predicted gradient component = 0.0000102445 Function value and RMS = -7.7983116028 0.0000437388 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0028345963 ,factor on device: 0.0028345963 ,G norm: 0.0028345963 Proposed step size: 0.0002834596 D,D2,D3,E+,E-,E = -7.79144 -7.79831 -7.78458 -10088.741771598347 -10088.741771615110 -10088.741767711006 Predicted gradient component = 0.0000083819 New energy: -7.7983116008 LBFGS step = 0.000000803 Function value and RMS = -7.7983116008 0.0000290770 after 1 LBFGS steps Eigenvalue % change = 0.000000026 Diagonal inverse Hessian elements = 0.0002176222 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798312 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798312 -0.000000 0.500000 0.001929 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676970 0.0000023887 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000053133 New energy: -10088.7417676970 LBFGS step = 0.000005313 Function value and RMS = -10088.7417676970 0.0000041583 after 1 LBFGS steps Proposed step size: 0.0000063374 New energy: -10088.7417676896 LBFGS step = 0.000006337 Function value and RMS = -10088.7417676896 0.0000026055 after 2 LBFGS steps Proposed step size: 0.0000065779 New energy: -10088.7417676840 LBFGS step = 0.000006578 Function value and RMS = -10088.7417676840 0.0000020082 after 3 LBFGS steps Proposed step size: 0.0000078752 New energy: -10088.7417677641 LBFGS step = 0.000007875 Function value and RMS = -10088.7417677641 0.0000041298 after 4 LBFGS steps Proposed step size: 0.0000035406 New energy: -10088.7417677008 LBFGS step = 0.000003541 Function value and RMS = -10088.7417677008 0.0000027987 after 5 LBFGS steps Proposed step size: 0.0000022555 New energy: -10088.7417676747 LBFGS step = 0.000002256 Function value and RMS = -10088.7417676747 0.0000024360 after 6 LBFGS steps Proposed step size: 0.0000043894 New energy: -10088.7417677799 LBFGS step = 0.000004389 Function value and RMS = -10088.7417677799 0.0000027500 after 7 LBFGS steps Proposed step size: 0.0000072964 New energy: -10088.7417676589 LBFGS step = 0.000007296 Function value and RMS = -10088.7417676589 0.0000053045 after 8 LBFGS steps Proposed step size: 0.0000013694 New energy: -10088.7417677622 LBFGS step = 0.000001369 Function value and RMS = -10088.7417677622 0.0000025860 after 9 LBFGS steps Proposed step size: 0.0000033553 New energy: -10088.7417677762 LBFGS step = 0.000003355 Function value and RMS = -10088.7417677762 0.0000022494 after 10 LBFGS steps Proposed step size: 0.0000047989 New energy: -10088.7417677399 LBFGS step = 0.000004799 Function value and RMS = -10088.7417677399 0.0000026342 after 11 LBFGS steps Proposed step size: 0.0000070891 New energy: -10088.7417677287 LBFGS step = 0.000007089 Function value and RMS = -10088.7417677287 0.0000033924 after 12 LBFGS steps Proposed step size: 0.0000133711 New energy: -10088.7417678125 LBFGS step = 0.000013371 Function value and RMS = -10088.7417678125 0.0000055329 after 13 LBFGS steps Proposed step size: 0.0000013933 New energy: -10088.7417678144 LBFGS step = 0.000001393 Function value and RMS = -10088.7417678144 0.0000021506 after 14 LBFGS steps Proposed step size: 0.0000009316 New energy: -10088.7417677371 LBFGS step = 0.000000932 Function value and RMS = -10088.7417677371 0.0000023323 after 15 LBFGS steps Proposed step size: 0.0000020136 New energy: -10088.7417677157 LBFGS step = 0.000002014 Function value and RMS = -10088.7417677157 0.0000028501 after 16 LBFGS steps Proposed step size: 0.0000074475 New energy: -10088.7417677008 LBFGS step = 0.000007447 Function value and RMS = -10088.7417677008 0.0000074580 after 17 LBFGS steps Proposed step size: 0.0000045674 New energy: -10088.7417677008 LBFGS step = 0.000004567 Function value and RMS = -10088.7417677008 0.0000028099 after 18 LBFGS steps Proposed step size: 0.0000046861 New energy: -10088.7417677585 LBFGS step = 0.000004686 Function value and RMS = -10088.7417677585 0.0000021171 after 19 LBFGS steps Proposed step size: 0.0000062903 New energy: -10088.7417677045 LBFGS step = 0.000006290 Function value and RMS = -10088.7417677045 0.0000026622 after 20 LBFGS steps Proposed step size: 0.0000072406 New energy: -10088.7417677753 LBFGS step = 0.000007241 Function value and RMS = -10088.7417677753 0.0000037265 after 21 LBFGS steps Proposed step size: 0.0000115647 New energy: -10088.7417677632 LBFGS step = 0.000011565 Function value and RMS = -10088.7417677632 0.0000042197 after 22 LBFGS steps Proposed step size: 0.0000012544 New energy: -10088.7417676579 LBFGS step = 0.000001254 Function value and RMS = -10088.7417676579 0.0000021659 after 23 LBFGS steps Proposed step size: 0.0000015268 New energy: -10088.7417677455 LBFGS step = 0.000001527 Function value and RMS = -10088.7417677455 0.0000025913 after 24 LBFGS steps Proposed step size: 0.0000023835 New energy: -10088.7417677715 LBFGS step = 0.000002383 Function value and RMS = -10088.7417677715 0.0000032711 after 25 LBFGS steps Proposed step size: 0.0000091199 New energy: -10088.7417676691 LBFGS step = 0.000009120 Function value and RMS = -10088.7417676691 0.0000053644 after 26 LBFGS steps Proposed step size: 0.0000046713 New energy: -10088.7417677389 LBFGS step = 0.000004671 Function value and RMS = -10088.7417677389 0.0000022895 after 27 LBFGS steps Proposed step size: 0.0000048157 New energy: -10088.7417677008 LBFGS step = 0.000004816 Function value and RMS = -10088.7417677008 0.0000024387 after 28 LBFGS steps Proposed step size: 0.0000056369 New energy: -10088.7417676859 LBFGS step = 0.000005637 Function value and RMS = -10088.7417676859 0.0000029066 after 29 LBFGS steps Proposed step size: 0.0000087727 New energy: -10088.7417676933 LBFGS step = 0.000008773 Function value and RMS = -10088.7417676933 0.0000060996 after 30 LBFGS steps Proposed step size: 0.0000040026 New energy: -10088.7417677483 LBFGS step = 0.000004003 Function value and RMS = -10088.7417677483 0.0000026208 after 31 LBFGS steps Proposed step size: 0.0000005899 New energy: -10088.7417677455 LBFGS step = 0.000000590 Function value and RMS = -10088.7417677455 0.0000020912 after 32 LBFGS steps Proposed step size: 0.0000011068 New energy: -10088.7417677818 LBFGS step = 0.000001107 Function value and RMS = -10088.7417677818 0.0000028041 after 33 LBFGS steps Proposed step size: 0.0000052253 New energy: -10088.7417676812 LBFGS step = 0.000005225 Function value and RMS = -10088.7417676812 0.0000046182 after 34 LBFGS steps Proposed step size: 0.0000048460 New energy: -10088.7417677352 LBFGS step = 0.000004846 Function value and RMS = -10088.7417677352 0.0000027953 after 35 LBFGS steps Proposed step size: 0.0000071665 New energy: -10088.7417677874 LBFGS step = 0.000007166 Function value and RMS = -10088.7417677874 0.0000021056 after 36 LBFGS steps Proposed step size: 0.0000062466 New energy: -10088.7417677427 LBFGS step = 0.000006247 Function value and RMS = -10088.7417677427 0.0000030982 after 37 LBFGS steps Proposed step size: 0.0000063995 New energy: -10088.7417677501 LBFGS step = 0.000006400 Function value and RMS = -10088.7417677501 0.0000032221 after 38 LBFGS steps Proposed step size: 0.0000028792 New energy: -10088.7417677315 LBFGS step = 0.000002879 Function value and RMS = -10088.7417677315 0.0000024837 after 39 LBFGS steps Proposed step size: 0.0000040962 New energy: -10088.7417677408 LBFGS step = 0.000004096 Function value and RMS = -10088.7417677408 0.0000041969 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006467485 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000042 Beginning of optimization cycle 232. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80448 -7.79832 -7.81065 -10088.741771634668 -10088.741771651432 -10088.741767740808 Predicted gradient component = 0.0000083819 Function value and RMS = -7.7983176634 0.0000279768 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0018131037 ,factor on device: 0.0018131037 ,G norm: 0.0018131037 Proposed step size: 0.0001813104 D,D2,D3,E+,E-,E = -7.82032 -7.79832 -7.84231 -10088.741771626286 -10088.741771675646 -10088.741767740808 Predicted gradient component = 0.0000246800 New energy: -7.7983176733 LBFGS step = 0.000000329 Function value and RMS = -7.7983176733 0.0000265921 after 1 LBFGS steps Eigenvalue % change = 0.000000127 Diagonal inverse Hessian elements = 0.0002781360 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798318 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798318 -0.000000 0.500000 0.009084 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677417 0.0000041969 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000017938 New energy: -10088.7417677557 LBFGS step = 0.000001794 Function value and RMS = -10088.7417677557 0.0000031283 after 1 LBFGS steps Proposed step size: 0.0000009175 New energy: -10088.7417677222 LBFGS step = 0.000000918 Function value and RMS = -10088.7417677222 0.0000026696 after 2 LBFGS steps Proposed step size: 0.0000092048 New energy: -10088.7417677697 LBFGS step = 0.000009205 Function value and RMS = -10088.7417677697 0.0000049147 after 3 LBFGS steps Proposed step size: 0.0000073048 New energy: -10088.7417676775 LBFGS step = 0.000007305 Function value and RMS = -10088.7417676775 0.0000039250 after 4 LBFGS steps Proposed step size: 0.0000004758 New energy: -10088.7417676821 LBFGS step = 0.000000476 Function value and RMS = -10088.7417676821 0.0000023656 after 5 LBFGS steps Proposed step size: 0.0000038818 New energy: -10088.7417677119 LBFGS step = 0.000003882 Function value and RMS = -10088.7417677119 0.0000018559 after 6 LBFGS steps Proposed step size: 0.0000048659 New energy: -10088.7417677250 LBFGS step = 0.000004866 Function value and RMS = -10088.7417677250 0.0000026420 after 7 LBFGS steps Proposed step size: 0.0000096594 New energy: -10088.7417677315 LBFGS step = 0.000009659 Function value and RMS = -10088.7417677315 0.0000066725 after 8 LBFGS steps Proposed step size: 0.0000020447 New energy: -10088.7417676933 LBFGS step = 0.000002045 Function value and RMS = -10088.7417676933 0.0000025420 after 9 LBFGS steps Proposed step size: 0.0000011735 New energy: -10088.7417678339 LBFGS step = 0.000001173 Function value and RMS = -10088.7417678339 0.0000021124 after 10 LBFGS steps Proposed step size: 0.0000037308 New energy: -10088.7417677250 LBFGS step = 0.000003731 Function value and RMS = -10088.7417677250 0.0000027523 after 11 LBFGS steps Proposed step size: 0.0000068666 New energy: -10088.7417677408 LBFGS step = 0.000006867 Function value and RMS = -10088.7417677408 0.0000031773 after 12 LBFGS steps Proposed step size: 0.0000185484 New energy: -10088.7417677213 LBFGS step = 0.000018548 Function value and RMS = -10088.7417677213 0.0000110337 after 13 LBFGS steps Proposed step size: 0.0000041524 New energy: -10088.7417677399 LBFGS step = 0.000004152 Function value and RMS = -10088.7417677399 0.0000023053 after 14 LBFGS steps Proposed step size: 0.0000003795 New energy: -10088.7417677417 LBFGS step = 0.000000380 Function value and RMS = -10088.7417677417 0.0000019153 after 15 LBFGS steps Proposed step size: 0.0000042775 New energy: -10088.7417676961 LBFGS step = 0.000004277 Function value and RMS = -10088.7417676961 0.0000026076 after 16 LBFGS steps Proposed step size: 0.0000069522 New energy: -10088.7417677073 LBFGS step = 0.000006952 Function value and RMS = -10088.7417677073 0.0000039878 after 17 LBFGS steps Proposed step size: 0.0000121520 New energy: -10088.7417677138 LBFGS step = 0.000012152 Function value and RMS = -10088.7417677138 0.0000033290 after 18 LBFGS steps Proposed step size: 0.0000033211 New energy: -10088.7417677389 LBFGS step = 0.000003321 Function value and RMS = -10088.7417677389 0.0000021657 after 19 LBFGS steps Proposed step size: 0.0000044595 New energy: -10088.7417676887 LBFGS step = 0.000004460 Function value and RMS = -10088.7417676887 0.0000027829 after 20 LBFGS steps Proposed step size: 0.0000043026 New energy: -10088.7417677501 LBFGS step = 0.000004303 Function value and RMS = -10088.7417677501 0.0000034289 after 21 LBFGS steps Proposed step size: 0.0000058750 New energy: -10088.7417677147 LBFGS step = 0.000005875 Function value and RMS = -10088.7417677147 0.0000027192 after 22 LBFGS steps Proposed step size: 0.0000111159 New energy: -10088.7417677231 LBFGS step = 0.000011116 Function value and RMS = -10088.7417677231 0.0000063438 after 23 LBFGS steps Proposed step size: 0.0000034151 New energy: -10088.7417677091 LBFGS step = 0.000003415 Function value and RMS = -10088.7417677091 0.0000025787 after 24 LBFGS steps Proposed step size: 0.0000009120 New energy: -10088.7417677343 LBFGS step = 0.000000912 Function value and RMS = -10088.7417677343 0.0000023335 after 25 LBFGS steps Proposed step size: 0.0000057100 New energy: -10088.7417677147 LBFGS step = 0.000005710 Function value and RMS = -10088.7417677147 0.0000027466 after 26 LBFGS steps Proposed step size: 0.0000086264 New energy: -10088.7417677557 LBFGS step = 0.000008626 Function value and RMS = -10088.7417677557 0.0000066956 after 27 LBFGS steps Proposed step size: 0.0000031837 New energy: -10088.7417677138 LBFGS step = 0.000003184 Function value and RMS = -10088.7417677138 0.0000030749 after 28 LBFGS steps Proposed step size: 0.0000046637 New energy: -10088.7417677315 LBFGS step = 0.000004664 Function value and RMS = -10088.7417677315 0.0000022356 after 29 LBFGS steps Proposed step size: 0.0000055906 New energy: -10088.7417677436 LBFGS step = 0.000005591 Function value and RMS = -10088.7417677436 0.0000027783 after 30 LBFGS steps Proposed step size: 0.0000078407 New energy: -10088.7417677278 LBFGS step = 0.000007841 Function value and RMS = -10088.7417677278 0.0000032065 after 31 LBFGS steps Proposed step size: 0.0000189051 New energy: -10088.7417676402 LBFGS step = 0.000018905 Function value and RMS = -10088.7417676402 0.0000116141 after 32 LBFGS steps Proposed step size: 0.0000054430 New energy: -10088.7417677352 LBFGS step = 0.000005443 Function value and RMS = -10088.7417677352 0.0000022894 after 33 LBFGS steps Proposed step size: 0.0000006137 New energy: -10088.7417677250 LBFGS step = 0.000000614 Function value and RMS = -10088.7417677250 0.0000019119 after 34 LBFGS steps Proposed step size: 0.0000029400 New energy: -10088.7417677157 LBFGS step = 0.000002940 Function value and RMS = -10088.7417677157 0.0000025455 after 35 LBFGS steps Proposed step size: 0.0000064252 New energy: -10088.7417677324 LBFGS step = 0.000006425 Function value and RMS = -10088.7417677324 0.0000058531 after 36 LBFGS steps Proposed step size: 0.0000053104 New energy: -10088.7417676728 LBFGS step = 0.000005310 Function value and RMS = -10088.7417676728 0.0000028575 after 37 LBFGS steps Proposed step size: 0.0000068873 New energy: -10088.7417677073 LBFGS step = 0.000006887 Function value and RMS = -10088.7417677073 0.0000021635 after 38 LBFGS steps Proposed step size: 0.0000058742 New energy: -10088.7417677166 LBFGS step = 0.000005874 Function value and RMS = -10088.7417677166 0.0000025983 after 39 LBFGS steps Proposed step size: 0.0000089272 New energy: -10088.7417677464 LBFGS step = 0.000008927 Function value and RMS = -10088.7417677464 0.0000046584 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006547799 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000047 Beginning of optimization cycle 233. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81566 -7.79831 -7.83301 -10088.741771677509 -10088.741771630943 -10088.741767746396 Predicted gradient component = -0.0000232831 Function value and RMS = -7.7983121011 0.0000293797 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0019040205 ,factor on device: 0.0019040205 ,G norm: 0.0019040205 Proposed step size: 0.0001904020 D,D2,D3,E+,E-,E = -7.81473 -7.79831 -7.83114 -10088.741771671921 -10088.741771635599 -10088.741767746396 Predicted gradient component = -0.0000181608 New energy: -7.7983121047 LBFGS step = 0.000000363 Function value and RMS = -7.7983121047 0.0000270336 after 1 LBFGS steps Eigenvalue % change = 0.000000046 Diagonal inverse Hessian elements = 0.0003704231 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798312 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798312 -0.000000 0.500000 0.003012 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677650 0.0000046584 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000074666 New energy: -10088.7417677511 LBFGS step = 0.000007467 Function value and RMS = -10088.7417677511 0.0000028425 after 1 LBFGS steps Proposed step size: 0.0000005126 New energy: -10088.7417677203 LBFGS step = 0.000000513 Function value and RMS = -10088.7417677203 0.0000020559 after 2 LBFGS steps Proposed step size: 0.0000009569 New energy: -10088.7417677026 LBFGS step = 0.000000957 Function value and RMS = -10088.7417677026 0.0000030819 after 3 LBFGS steps Proposed step size: 0.0000045489 New energy: -10088.7417677073 LBFGS step = 0.000004549 Function value and RMS = -10088.7417677073 0.0000040168 after 4 LBFGS steps Proposed step size: 0.0000045166 New energy: -10088.7417677389 LBFGS step = 0.000004517 Function value and RMS = -10088.7417677389 0.0000028623 after 5 LBFGS steps Proposed step size: 0.0000127446 New energy: -10088.7417677827 LBFGS step = 0.000012745 Function value and RMS = -10088.7417677827 0.0000027277 after 6 LBFGS steps Proposed step size: 0.0000062166 New energy: -10088.7417677343 LBFGS step = 0.000006217 Function value and RMS = -10088.7417677343 0.0000035542 after 7 LBFGS steps Proposed step size: 0.0000017184 New energy: -10088.7417677809 LBFGS step = 0.000001718 Function value and RMS = -10088.7417677809 0.0000027724 after 8 LBFGS steps Proposed step size: 0.0000069755 New energy: -10088.7417677334 LBFGS step = 0.000006975 Function value and RMS = -10088.7417677334 0.0000028776 after 9 LBFGS steps Proposed step size: 0.0000037084 New energy: -10088.7417677287 LBFGS step = 0.000003708 Function value and RMS = -10088.7417677287 0.0000047493 after 10 LBFGS steps Proposed step size: 0.0000006014 New energy: -10088.7417677129 LBFGS step = 0.000000601 Function value and RMS = -10088.7417677129 0.0000027014 after 11 LBFGS steps Proposed step size: 0.0000037855 New energy: -10088.7417676896 LBFGS step = 0.000003786 Function value and RMS = -10088.7417676896 0.0000020726 after 12 LBFGS steps Proposed step size: 0.0000053801 New energy: -10088.7417677278 LBFGS step = 0.000005380 Function value and RMS = -10088.7417677278 0.0000027559 after 13 LBFGS steps Proposed step size: 0.0000082712 New energy: -10088.7417677240 LBFGS step = 0.000008271 Function value and RMS = -10088.7417677240 0.0000031062 after 14 LBFGS steps Proposed step size: 0.0000188206 New energy: -10088.7417677436 LBFGS step = 0.000018821 Function value and RMS = -10088.7417677436 0.0000149203 after 15 LBFGS steps Proposed step size: 0.0000057458 New energy: -10088.7417677585 LBFGS step = 0.000005746 Function value and RMS = -10088.7417677585 0.0000022519 after 16 LBFGS steps Proposed step size: 0.0000002204 New energy: -10088.7417677259 LBFGS step = 0.000000220 Function value and RMS = -10088.7417677259 0.0000018311 after 17 LBFGS steps Proposed step size: 0.0000032327 New energy: -10088.7417676831 LBFGS step = 0.000003233 Function value and RMS = -10088.7417676831 0.0000023915 after 18 LBFGS steps Proposed step size: 0.0000074264 New energy: -10088.7417677268 LBFGS step = 0.000007426 Function value and RMS = -10088.7417677268 0.0000047234 after 19 LBFGS steps Proposed step size: 0.0000061852 New energy: -10088.7417677306 LBFGS step = 0.000006185 Function value and RMS = -10088.7417677306 0.0000027517 after 20 LBFGS steps Proposed step size: 0.0000066112 New energy: -10088.7417677706 LBFGS step = 0.000006611 Function value and RMS = -10088.7417677706 0.0000021795 after 21 LBFGS steps Proposed step size: 0.0000081499 New energy: -10088.7417676896 LBFGS step = 0.000008150 Function value and RMS = -10088.7417676896 0.0000033736 after 22 LBFGS steps Proposed step size: 0.0000074878 New energy: -10088.7417676747 LBFGS step = 0.000007488 Function value and RMS = -10088.7417676747 0.0000034382 after 23 LBFGS steps Proposed step size: 0.0000044740 New energy: -10088.7417677706 LBFGS step = 0.000004474 Function value and RMS = -10088.7417677706 0.0000026306 after 24 LBFGS steps Proposed step size: 0.0000071030 New energy: -10088.7417677222 LBFGS step = 0.000007103 Function value and RMS = -10088.7417677222 0.0000042467 after 25 LBFGS steps Proposed step size: 0.0000020039 New energy: -10088.7417676840 LBFGS step = 0.000002004 Function value and RMS = -10088.7417676840 0.0000027565 after 26 LBFGS steps Proposed step size: 0.0000011086 New energy: -10088.7417677138 LBFGS step = 0.000001109 Function value and RMS = -10088.7417677138 0.0000025408 after 27 LBFGS steps Proposed step size: 0.0000082792 New energy: -10088.7417677026 LBFGS step = 0.000008279 Function value and RMS = -10088.7417677026 0.0000035243 after 28 LBFGS steps Proposed step size: 0.0000091133 New energy: -10088.7417677380 LBFGS step = 0.000009113 Function value and RMS = -10088.7417677380 0.0000061715 after 29 LBFGS steps Proposed step size: 0.0000001814 New energy: -10088.7417677613 LBFGS step = 0.000000181 Function value and RMS = -10088.7417677613 0.0000025750 after 30 LBFGS steps Proposed step size: 0.0000022028 New energy: -10088.7417677240 LBFGS step = 0.000002203 Function value and RMS = -10088.7417677240 0.0000019138 after 31 LBFGS steps Proposed step size: 0.0000043229 New energy: -10088.7417677222 LBFGS step = 0.000004323 Function value and RMS = -10088.7417677222 0.0000026134 after 32 LBFGS steps Proposed step size: 0.0000057598 New energy: -10088.7417677175 LBFGS step = 0.000005760 Function value and RMS = -10088.7417677175 0.0000030059 after 33 LBFGS steps Proposed step size: 0.0000153732 New energy: -10088.7417677166 LBFGS step = 0.000015373 Function value and RMS = -10088.7417677166 0.0000118651 after 34 LBFGS steps Proposed step size: 0.0000038929 New energy: -10088.7417677613 LBFGS step = 0.000003893 Function value and RMS = -10088.7417677613 0.0000024366 after 35 LBFGS steps Proposed step size: 0.0000001714 New energy: -10088.7417677585 LBFGS step = 0.000000171 Function value and RMS = -10088.7417677585 0.0000018505 after 36 LBFGS steps Proposed step size: 0.0000032951 New energy: -10088.7417677501 LBFGS step = 0.000003295 Function value and RMS = -10088.7417677501 0.0000024362 after 37 LBFGS steps Proposed step size: 0.0000056782 New energy: -10088.7417677809 LBFGS step = 0.000005678 Function value and RMS = -10088.7417677809 0.0000030244 after 38 LBFGS steps Proposed step size: 0.0000141917 New energy: -10088.7417677240 LBFGS step = 0.000014192 Function value and RMS = -10088.7417677240 0.0000067319 after 39 LBFGS steps Proposed step size: 0.0000004713 New energy: -10088.7417677743 LBFGS step = 0.000000471 Function value and RMS = -10088.7417677743 0.0000020405 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003373288 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000020 Beginning of optimization cycle 234. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80169 -7.79830 -7.80508 -10088.741771620698 -10088.741771729663 -10088.741767774336 Predicted gradient component = 0.0000544824 Function value and RMS = -7.7982994394 0.0000276602 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0017925848 ,factor on device: 0.0017925848 ,G norm: 0.0017925848 Proposed step size: 0.0001792585 D,D2,D3,E+,E-,E = -7.80355 -7.79830 -7.80880 -10088.741771630943 -10088.741771721281 -10088.741767774336 Predicted gradient component = 0.0000451691 New energy: -7.7982994363 LBFGS step = 0.000000321 Function value and RMS = -7.7982994363 0.0000263018 after 1 LBFGS steps Eigenvalue % change = 0.000000039 Diagonal inverse Hessian elements = 0.0003906491 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798299 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798299 -0.000000 0.500000 0.000905 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677743 0.0000020405 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000005129 New energy: -10088.7417677725 LBFGS step = 0.000000513 Function value and RMS = -10088.7417677725 0.0000019950 after 1 LBFGS steps Proposed step size: 0.0000033853 New energy: -10088.7417676980 LBFGS step = 0.000003385 Function value and RMS = -10088.7417676980 0.0000027442 after 2 LBFGS steps Proposed step size: 0.0000080600 New energy: -10088.7417676840 LBFGS step = 0.000008060 Function value and RMS = -10088.7417676840 0.0000062953 after 3 LBFGS steps Proposed step size: 0.0000032996 New energy: -10088.7417677557 LBFGS step = 0.000003300 Function value and RMS = -10088.7417677557 0.0000027423 after 4 LBFGS steps Proposed step size: 0.0000036696 New energy: -10088.7417677213 LBFGS step = 0.000003670 Function value and RMS = -10088.7417677213 0.0000021652 after 5 LBFGS steps Proposed step size: 0.0000048312 New energy: -10088.7417677464 LBFGS step = 0.000004831 Function value and RMS = -10088.7417677464 0.0000026678 after 6 LBFGS steps Proposed step size: 0.0000077135 New energy: -10088.7417677334 LBFGS step = 0.000007713 Function value and RMS = -10088.7417677334 0.0000033263 after 7 LBFGS steps Proposed step size: 0.0000165367 New energy: -10088.7417677743 LBFGS step = 0.000016537 Function value and RMS = -10088.7417677743 0.0000085649 after 8 LBFGS steps Proposed step size: 0.0000043506 New energy: -10088.7417677743 LBFGS step = 0.000004351 Function value and RMS = -10088.7417677743 0.0000022306 after 9 LBFGS steps Proposed step size: 0.0000007797 New energy: -10088.7417677660 LBFGS step = 0.000000780 Function value and RMS = -10088.7417677660 0.0000019002 after 10 LBFGS steps Proposed step size: 0.0000019379 New energy: -10088.7417677641 LBFGS step = 0.000001938 Function value and RMS = -10088.7417677641 0.0000025057 after 11 LBFGS steps Proposed step size: 0.0000056751 New energy: -10088.7417677240 LBFGS step = 0.000005675 Function value and RMS = -10088.7417677240 0.0000030167 after 12 LBFGS steps Proposed step size: 0.0000158723 New energy: -10088.7417676896 LBFGS step = 0.000015872 Function value and RMS = -10088.7417676896 0.0000097802 after 13 LBFGS steps Proposed step size: 0.0000013053 New energy: -10088.7417677250 LBFGS step = 0.000001305 Function value and RMS = -10088.7417677250 0.0000022933 after 14 LBFGS steps Proposed step size: 0.0000014268 New energy: -10088.7417677753 LBFGS step = 0.000001427 Function value and RMS = -10088.7417677753 0.0000018446 after 15 LBFGS steps Proposed step size: 0.0000054931 New energy: -10088.7417677278 LBFGS step = 0.000005493 Function value and RMS = -10088.7417677278 0.0000025727 after 16 LBFGS steps Proposed step size: 0.0000063392 New energy: -10088.7417677604 LBFGS step = 0.000006339 Function value and RMS = -10088.7417677604 0.0000030562 after 17 LBFGS steps Proposed step size: 0.0000165338 New energy: -10088.7417677781 LBFGS step = 0.000016534 Function value and RMS = -10088.7417677781 0.0000088140 after 18 LBFGS steps Proposed step size: 0.0000038525 New energy: -10088.7417677902 LBFGS step = 0.000003852 Function value and RMS = -10088.7417677902 0.0000022027 after 19 LBFGS steps Proposed step size: 0.0000007614 New energy: -10088.7417677324 LBFGS step = 0.000000761 Function value and RMS = -10088.7417677324 0.0000018824 after 20 LBFGS steps Proposed step size: 0.0000022589 New energy: -10088.7417677129 LBFGS step = 0.000002259 Function value and RMS = -10088.7417677129 0.0000025718 after 21 LBFGS steps Proposed step size: 0.0000057371 New energy: -10088.7417677473 LBFGS step = 0.000005737 Function value and RMS = -10088.7417677473 0.0000038332 after 22 LBFGS steps Proposed step size: 0.0000099404 New energy: -10088.7417677557 LBFGS step = 0.000009940 Function value and RMS = -10088.7417677557 0.0000027323 after 23 LBFGS steps Proposed step size: 0.0000050448 New energy: -10088.7417677604 LBFGS step = 0.000005045 Function value and RMS = -10088.7417677604 0.0000020554 after 24 LBFGS steps Proposed step size: 0.0000075579 New energy: -10088.7417676961 LBFGS step = 0.000007558 Function value and RMS = -10088.7417676961 0.0000033818 after 25 LBFGS steps Proposed step size: 0.0000041388 New energy: -10088.7417677436 LBFGS step = 0.000004139 Function value and RMS = -10088.7417677436 0.0000034132 after 26 LBFGS steps Proposed step size: 0.0000029518 New energy: -10088.7417677464 LBFGS step = 0.000002952 Function value and RMS = -10088.7417677464 0.0000027436 after 27 LBFGS steps Proposed step size: 0.0000056855 New energy: -10088.7417677185 LBFGS step = 0.000005685 Function value and RMS = -10088.7417677185 0.0000044641 after 28 LBFGS steps Proposed step size: 0.0000044995 New energy: -10088.7417677222 LBFGS step = 0.000004499 Function value and RMS = -10088.7417677222 0.0000034335 after 29 LBFGS steps Proposed step size: 0.0000008871 New energy: -10088.7417677874 LBFGS step = 0.000000887 Function value and RMS = -10088.7417677874 0.0000026802 after 30 LBFGS steps Proposed step size: 0.0000080666 New energy: -10088.7417677259 LBFGS step = 0.000008067 Function value and RMS = -10088.7417677259 0.0000028257 after 31 LBFGS steps Proposed step size: 0.0000072345 New energy: -10088.7417677045 LBFGS step = 0.000007234 Function value and RMS = -10088.7417677045 0.0000048356 after 32 LBFGS steps Proposed step size: 0.0000014009 New energy: -10088.7417677529 LBFGS step = 0.000001401 Function value and RMS = -10088.7417677529 0.0000028542 after 33 LBFGS steps Proposed step size: 0.0000048284 New energy: -10088.7417677352 LBFGS step = 0.000004828 Function value and RMS = -10088.7417677352 0.0000021916 after 34 LBFGS steps Proposed step size: 0.0000037410 New energy: -10088.7417677306 LBFGS step = 0.000003741 Function value and RMS = -10088.7417677306 0.0000026443 after 35 LBFGS steps Proposed step size: 0.0000079072 New energy: -10088.7417676663 LBFGS step = 0.000007907 Function value and RMS = -10088.7417676663 0.0000033537 after 36 LBFGS steps Proposed step size: 0.0000147925 New energy: -10088.7417677427 LBFGS step = 0.000014792 Function value and RMS = -10088.7417677427 0.0000112795 after 37 LBFGS steps Proposed step size: 0.0000047609 New energy: -10088.7417677715 LBFGS step = 0.000004761 Function value and RMS = -10088.7417677715 0.0000021608 after 38 LBFGS steps Proposed step size: 0.0000001984 New energy: -10088.7417677185 LBFGS step = 0.000000198 Function value and RMS = -10088.7417677185 0.0000018168 after 39 LBFGS steps Proposed step size: 0.0000030165 New energy: -10088.7417677632 LBFGS step = 0.000003017 Function value and RMS = -10088.7417677632 0.0000024347 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0014655822 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000024 Beginning of optimization cycle 235. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82125 -7.79831 -7.84419 -10088.741771667264 -10088.741771680303 -10088.741767763160 Predicted gradient component = 0.0000065193 Function value and RMS = -7.7983072202 0.0000278972 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0018079452 ,factor on device: 0.0018079452 ,G norm: 0.0018079452 Proposed step size: 0.0001807945 D,D2,D3,E+,E-,E = -7.81938 -7.79831 -7.84046 -10088.741771659814 -10088.741771685891 -10088.741767763160 Predicted gradient component = 0.0000130385 New energy: -7.7983072191 LBFGS step = 0.000000327 Function value and RMS = -7.7983072191 0.0000264067 after 1 LBFGS steps Eigenvalue % change = 0.000000014 Diagonal inverse Hessian elements = 0.0004977768 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798307 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798307 -0.000000 0.500000 0.007747 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677427 0.0000024347 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000067754 New energy: -10088.7417678088 LBFGS step = 0.000006775 Function value and RMS = -10088.7417678088 0.0000043106 after 1 LBFGS steps Proposed step size: 0.0000071028 New energy: -10088.7417676663 LBFGS step = 0.000007103 Function value and RMS = -10088.7417676663 0.0000025799 after 2 LBFGS steps Proposed step size: 0.0000051507 New energy: -10088.7417677036 LBFGS step = 0.000005151 Function value and RMS = -10088.7417677036 0.0000020140 after 3 LBFGS steps Proposed step size: 0.0000077080 New energy: -10088.7417677315 LBFGS step = 0.000007708 Function value and RMS = -10088.7417677315 0.0000033380 after 4 LBFGS steps Proposed step size: 0.0000041160 New energy: -10088.7417677129 LBFGS step = 0.000004116 Function value and RMS = -10088.7417677129 0.0000030912 after 5 LBFGS steps Proposed step size: 0.0000024189 New energy: -10088.7417677436 LBFGS step = 0.000002419 Function value and RMS = -10088.7417677436 0.0000025607 after 6 LBFGS steps Proposed step size: 0.0000062507 New energy: -10088.7417677036 LBFGS step = 0.000006251 Function value and RMS = -10088.7417677036 0.0000043641 after 7 LBFGS steps Proposed step size: 0.0000036628 New energy: -10088.7417676710 LBFGS step = 0.000003663 Function value and RMS = -10088.7417676710 0.0000029147 after 8 LBFGS steps Proposed step size: 0.0000020281 New energy: -10088.7417676738 LBFGS step = 0.000002028 Function value and RMS = -10088.7417676738 0.0000024238 after 9 LBFGS steps Proposed step size: 0.0000111711 New energy: -10088.7417677026 LBFGS step = 0.000011171 Function value and RMS = -10088.7417677026 0.0000038012 after 10 LBFGS steps Proposed step size: 0.0000072105 New energy: -10088.7417676849 LBFGS step = 0.000007211 Function value and RMS = -10088.7417676849 0.0000045187 after 11 LBFGS steps Proposed step size: 0.0000004166 New energy: -10088.7417676961 LBFGS step = 0.000000417 Function value and RMS = -10088.7417676961 0.0000025809 after 12 LBFGS steps Proposed step size: 0.0000024661 New energy: -10088.7417677734 LBFGS step = 0.000002466 Function value and RMS = -10088.7417677734 0.0000018887 after 13 LBFGS steps Proposed step size: 0.0000040886 New energy: -10088.7417677389 LBFGS step = 0.000004089 Function value and RMS = -10088.7417677389 0.0000024425 after 14 LBFGS steps Proposed step size: 0.0000081526 New energy: -10088.7417677287 LBFGS step = 0.000008153 Function value and RMS = -10088.7417677287 0.0000028625 after 15 LBFGS steps Proposed step size: 0.0000189615 New energy: -10088.7417677194 LBFGS step = 0.000018961 Function value and RMS = -10088.7417677194 0.0000143857 after 16 LBFGS steps Proposed step size: 0.0000066287 New energy: -10088.7417676691 LBFGS step = 0.000006629 Function value and RMS = -10088.7417676691 0.0000020776 after 17 LBFGS steps Proposed step size: 0.0000001928 New energy: -10088.7417677781 LBFGS step = 0.000000193 Function value and RMS = -10088.7417677781 0.0000017120 after 18 LBFGS steps Proposed step size: 0.0000039927 New energy: -10088.7417677371 LBFGS step = 0.000003993 Function value and RMS = -10088.7417677371 0.0000022132 after 19 LBFGS steps Proposed step size: 0.0000064647 New energy: -10088.7417677399 LBFGS step = 0.000006465 Function value and RMS = -10088.7417677399 0.0000030989 after 20 LBFGS steps Proposed step size: 0.0000120554 New energy: -10088.7417677138 LBFGS step = 0.000012055 Function value and RMS = -10088.7417677138 0.0000043821 after 21 LBFGS steps Proposed step size: 0.0000012458 New energy: -10088.7417677408 LBFGS step = 0.000001246 Function value and RMS = -10088.7417677408 0.0000020186 after 22 LBFGS steps Proposed step size: 0.0000014014 New energy: -10088.7417677026 LBFGS step = 0.000001401 Function value and RMS = -10088.7417677026 0.0000022184 after 23 LBFGS steps Proposed step size: 0.0000030625 New energy: -10088.7417676896 LBFGS step = 0.000003062 Function value and RMS = -10088.7417676896 0.0000027431 after 24 LBFGS steps Proposed step size: 0.0000092948 New energy: -10088.7417677538 LBFGS step = 0.000009295 Function value and RMS = -10088.7417677538 0.0000064304 after 25 LBFGS steps Proposed step size: 0.0000022217 New energy: -10088.7417677483 LBFGS step = 0.000002222 Function value and RMS = -10088.7417677483 0.0000023902 after 26 LBFGS steps Proposed step size: 0.0000020068 New energy: -10088.7417677175 LBFGS step = 0.000002007 Function value and RMS = -10088.7417677175 0.0000018094 after 27 LBFGS steps Proposed step size: 0.0000038022 New energy: -10088.7417677976 LBFGS step = 0.000003802 Function value and RMS = -10088.7417677976 0.0000023200 after 28 LBFGS steps Proposed step size: 0.0000056435 New energy: -10088.7417677296 LBFGS step = 0.000005643 Function value and RMS = -10088.7417677296 0.0000030169 after 29 LBFGS steps Proposed step size: 0.0000103912 New energy: -10088.7417677445 LBFGS step = 0.000010391 Function value and RMS = -10088.7417677445 0.0000040417 after 30 LBFGS steps Proposed step size: 0.0000003730 New energy: -10088.7417677157 LBFGS step = 0.000000373 Function value and RMS = -10088.7417677157 0.0000019253 after 31 LBFGS steps Proposed step size: 0.0000002579 New energy: -10088.7417677427 LBFGS step = 0.000000258 Function value and RMS = -10088.7417677427 0.0000020973 after 32 LBFGS steps Proposed step size: 0.0000018667 New energy: -10088.7417677641 LBFGS step = 0.000001867 Function value and RMS = -10088.7417677641 0.0000025599 after 33 LBFGS steps Proposed step size: 0.0000064206 New energy: -10088.7417677213 LBFGS step = 0.000006421 Function value and RMS = -10088.7417677213 0.0000051610 after 34 LBFGS steps Proposed step size: 0.0000032977 New energy: -10088.7417676952 LBFGS step = 0.000003298 Function value and RMS = -10088.7417676952 0.0000021665 after 35 LBFGS steps Proposed step size: 0.0000036855 New energy: -10088.7417677538 LBFGS step = 0.000003685 Function value and RMS = -10088.7417677538 0.0000019848 after 36 LBFGS steps Proposed step size: 0.0000045930 New energy: -10088.7417677175 LBFGS step = 0.000004593 Function value and RMS = -10088.7417677175 0.0000024784 after 37 LBFGS steps Proposed step size: 0.0000069736 New energy: -10088.7417676849 LBFGS step = 0.000006974 Function value and RMS = -10088.7417676849 0.0000030781 after 38 LBFGS steps Proposed step size: 0.0000117627 New energy: -10088.7417676952 LBFGS step = 0.000011763 Function value and RMS = -10088.7417676952 0.0000061820 after 39 LBFGS steps Proposed step size: 0.0000034341 New energy: -10088.7417676933 LBFGS step = 0.000003434 Function value and RMS = -10088.7417676933 0.0000017724 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003260250 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000018 Beginning of optimization cycle 236. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.82032 -7.79831 -7.84232 -10088.741771575995 -10088.741771630943 -10088.741767693311 Predicted gradient component = 0.0000274740 Function value and RMS = -7.7983065890 0.0000750928 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0048665703 ,factor on device: 0.0048665703 ,G norm: 0.0048665703 Proposed step size: 0.0004866570 D,D2,D3,E+,E-,E = -7.82590 -7.79831 -7.85350 -10088.741771574132 -10088.741771638393 -10088.741767693311 Predicted gradient component = 0.0000321306 New energy: -7.7983065767 LBFGS step = 0.000002368 Function value and RMS = -7.7983065767 0.0000919253 after 1 LBFGS steps Eigenvalue % change = 0.000000158 Diagonal inverse Hessian elements = 0.0002159654 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798307 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798307 0.000000 0.500000 0.026384 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417676859 0.0000017724 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000011962 New energy: -10088.7417676887 LBFGS step = 0.000001196 Function value and RMS = -10088.7417676887 0.0000016537 after 1 LBFGS steps Proposed step size: 0.0000007517 New energy: -10088.7417677110 LBFGS step = 0.000000752 Function value and RMS = -10088.7417677110 0.0000021680 after 2 LBFGS steps Proposed step size: 0.0000042692 New energy: -10088.7417677250 LBFGS step = 0.000004269 Function value and RMS = -10088.7417677250 0.0000032592 after 3 LBFGS steps Proposed step size: 0.0000090509 New energy: -10088.7417677101 LBFGS step = 0.000009051 Function value and RMS = -10088.7417677101 0.0000032266 after 4 LBFGS steps Proposed step size: 0.0000023253 New energy: -10088.7417677715 LBFGS step = 0.000002325 Function value and RMS = -10088.7417677715 0.0000017006 after 5 LBFGS steps Proposed step size: 0.0000036676 New energy: -10088.7417676840 LBFGS step = 0.000003668 Function value and RMS = -10088.7417676840 0.0000020558 after 6 LBFGS steps Proposed step size: 0.0000033342 New energy: -10088.7417677511 LBFGS step = 0.000003334 Function value and RMS = -10088.7417677511 0.0000025769 after 7 LBFGS steps Proposed step size: 0.0000073275 New energy: -10088.7417677091 LBFGS step = 0.000007327 Function value and RMS = -10088.7417677091 0.0000038449 after 8 LBFGS steps Proposed step size: 0.0000018116 New energy: -10088.7417677548 LBFGS step = 0.000001812 Function value and RMS = -10088.7417677548 0.0000020731 after 9 LBFGS steps Proposed step size: 0.0000003774 New energy: -10088.7417676998 LBFGS step = 0.000000377 Function value and RMS = -10088.7417676998 0.0000019974 after 10 LBFGS steps Proposed step size: 0.0000014021 New energy: -10088.7417676933 LBFGS step = 0.000001402 Function value and RMS = -10088.7417676933 0.0000024978 after 11 LBFGS steps Proposed step size: 0.0000055125 New energy: -10088.7417677240 LBFGS step = 0.000005513 Function value and RMS = -10088.7417677240 0.0000041193 after 12 LBFGS steps Proposed step size: 0.0000033276 New energy: -10088.7417677399 LBFGS step = 0.000003328 Function value and RMS = -10088.7417677399 0.0000022417 after 13 LBFGS steps Proposed step size: 0.0000050864 New energy: -10088.7417677827 LBFGS step = 0.000005086 Function value and RMS = -10088.7417677827 0.0000018768 after 14 LBFGS steps Proposed step size: 0.0000035230 New energy: -10088.7417677641 LBFGS step = 0.000003523 Function value and RMS = -10088.7417677641 0.0000022435 after 15 LBFGS steps Proposed step size: 0.0000075015 New energy: -10088.7417677157 LBFGS step = 0.000007502 Function value and RMS = -10088.7417677157 0.0000042797 after 16 LBFGS steps Proposed step size: 0.0000046265 New energy: -10088.7417677334 LBFGS step = 0.000004626 Function value and RMS = -10088.7417677334 0.0000026240 after 17 LBFGS steps Proposed step size: 0.0000003891 New energy: -10088.7417676952 LBFGS step = 0.000000389 Function value and RMS = -10088.7417676952 0.0000019174 after 18 LBFGS steps Proposed step size: 0.0000008633 New energy: -10088.7417677036 LBFGS step = 0.000000863 Function value and RMS = -10088.7417677036 0.0000023785 after 19 LBFGS steps Proposed step size: 0.0000040357 New energy: -10088.7417676682 LBFGS step = 0.000004036 Function value and RMS = -10088.7417676682 0.0000034964 after 20 LBFGS steps Proposed step size: 0.0000044667 New energy: -10088.7417677110 LBFGS step = 0.000004467 Function value and RMS = -10088.7417677110 0.0000026659 after 21 LBFGS steps Proposed step size: 0.0000093183 New energy: -10088.7417676924 LBFGS step = 0.000009318 Function value and RMS = -10088.7417676924 0.0000030589 after 22 LBFGS steps Proposed step size: 0.0000045631 New energy: -10088.7417677706 LBFGS step = 0.000004563 Function value and RMS = -10088.7417677706 0.0000026679 after 23 LBFGS steps Proposed step size: 0.0000007429 New energy: -10088.7417677483 LBFGS step = 0.000000743 Function value and RMS = -10088.7417677483 0.0000022839 after 24 LBFGS steps Proposed step size: 0.0000041180 New energy: -10088.7417676952 LBFGS step = 0.000004118 Function value and RMS = -10088.7417676952 0.0000027605 after 25 LBFGS steps Proposed step size: 0.0000048801 New energy: -10088.7417677436 LBFGS step = 0.000004880 Function value and RMS = -10088.7417677436 0.0000044535 after 26 LBFGS steps Proposed step size: 0.0000003890 New energy: -10088.7417676672 LBFGS step = 0.000000389 Function value and RMS = -10088.7417676672 0.0000022875 after 27 LBFGS steps Proposed step size: 0.0000026549 New energy: -10088.7417677641 LBFGS step = 0.000002655 Function value and RMS = -10088.7417677641 0.0000016028 after 28 LBFGS steps Proposed step size: 0.0000041811 New energy: -10088.7417677911 LBFGS step = 0.000004181 Function value and RMS = -10088.7417677911 0.0000021493 after 29 LBFGS steps Proposed step size: 0.0000060301 New energy: -10088.7417677036 LBFGS step = 0.000006030 Function value and RMS = -10088.7417677036 0.0000024421 after 30 LBFGS steps Proposed step size: 0.0000153396 New energy: -10088.7417677287 LBFGS step = 0.000015340 Function value and RMS = -10088.7417677287 0.0000114141 after 31 LBFGS steps Proposed step size: 0.0000054847 New energy: -10088.7417677315 LBFGS step = 0.000005485 Function value and RMS = -10088.7417677315 0.0000018813 after 32 LBFGS steps Proposed step size: 0.0000003412 New energy: -10088.7417677036 LBFGS step = 0.000000341 Function value and RMS = -10088.7417677036 0.0000014870 after 33 LBFGS steps Proposed step size: 0.0000021368 New energy: -10088.7417677986 LBFGS step = 0.000002137 Function value and RMS = -10088.7417677986 0.0000019393 after 34 LBFGS steps Proposed step size: 0.0000048673 New energy: -10088.7417677594 LBFGS step = 0.000004867 Function value and RMS = -10088.7417677594 0.0000028588 after 35 LBFGS steps Proposed step size: 0.0000094679 New energy: -10088.7417676849 LBFGS step = 0.000009468 Function value and RMS = -10088.7417676849 0.0000032608 after 36 LBFGS steps Proposed step size: 0.0000018253 New energy: -10088.7417677436 LBFGS step = 0.000001825 Function value and RMS = -10088.7417677436 0.0000017995 after 37 LBFGS steps Proposed step size: 0.0000024569 New energy: -10088.7417677334 LBFGS step = 0.000002457 Function value and RMS = -10088.7417677334 0.0000021008 after 38 LBFGS steps Proposed step size: 0.0000030053 New energy: -10088.7417677138 LBFGS step = 0.000003005 Function value and RMS = -10088.7417677138 0.0000026479 after 39 LBFGS steps Proposed step size: 0.0000069307 New energy: -10088.7417677697 LBFGS step = 0.000006931 Function value and RMS = -10088.7417677697 0.0000035069 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007048910 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000035 Beginning of optimization cycle 237. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.75978 -7.79832 -7.72124 -10088.741771632805 -10088.741771666333 -10088.741767769679 Predicted gradient component = 0.0000167638 Function value and RMS = -7.7983153977 0.0000689136 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0044661127 ,factor on device: 0.0044661127 ,G norm: 0.0044661127 Proposed step size: 0.0004466113 D,D2,D3,E+,E-,E = -7.73370 -7.79832 -7.66909 -10088.741771622561 -10088.741771650501 -10088.741767769679 Predicted gradient component = 0.0000139698 New energy: -7.7983153916 LBFGS step = 0.000001995 Function value and RMS = -7.7983153916 0.0000755698 after 1 LBFGS steps Eigenvalue % change = 0.000000078 Diagonal inverse Hessian elements = 0.0002115686 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798315 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798315 -0.000000 0.500000 0.008009 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677650 0.0000035069 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000022266 New energy: -10088.7417677846 LBFGS step = 0.000002227 Function value and RMS = -10088.7417677846 0.0000018759 after 1 LBFGS steps Proposed step size: 0.0000021037 New energy: -10088.7417677399 LBFGS step = 0.000002104 Function value and RMS = -10088.7417677399 0.0000019870 after 2 LBFGS steps Proposed step size: 0.0000028389 New energy: -10088.7417677557 LBFGS step = 0.000002839 Function value and RMS = -10088.7417677557 0.0000023191 after 3 LBFGS steps Proposed step size: 0.0000088665 New energy: -10088.7417677240 LBFGS step = 0.000008866 Function value and RMS = -10088.7417677240 0.0000050022 after 4 LBFGS steps Proposed step size: 0.0000013137 New energy: -10088.7417677538 LBFGS step = 0.000001314 Function value and RMS = -10088.7417677538 0.0000019412 after 5 LBFGS steps Proposed step size: 0.0000012245 New energy: -10088.7417677091 LBFGS step = 0.000001225 Function value and RMS = -10088.7417677091 0.0000016425 after 6 LBFGS steps Proposed step size: 0.0000027549 New energy: -10088.7417676728 LBFGS step = 0.000002755 Function value and RMS = -10088.7417676728 0.0000020980 after 7 LBFGS steps Proposed step size: 0.0000045614 New energy: -10088.7417676989 LBFGS step = 0.000004561 Function value and RMS = -10088.7417676989 0.0000031947 after 8 LBFGS steps Proposed step size: 0.0000062016 New energy: -10088.7417677315 LBFGS step = 0.000006202 Function value and RMS = -10088.7417677315 0.0000022539 after 9 LBFGS steps Proposed step size: 0.0000027083 New energy: -10088.7417678032 LBFGS step = 0.000002708 Function value and RMS = -10088.7417678032 0.0000016497 after 10 LBFGS steps Proposed step size: 0.0000034431 New energy: -10088.7417677166 LBFGS step = 0.000003443 Function value and RMS = -10088.7417677166 0.0000024382 after 11 LBFGS steps Proposed step size: 0.0000027614 New energy: -10088.7417677715 LBFGS step = 0.000002761 Function value and RMS = -10088.7417677715 0.0000027589 after 12 LBFGS steps Proposed step size: 0.0000025236 New energy: -10088.7417677511 LBFGS step = 0.000002524 Function value and RMS = -10088.7417677511 0.0000022319 after 13 LBFGS steps Proposed step size: 0.0000063072 New energy: -10088.7417677147 LBFGS step = 0.000006307 Function value and RMS = -10088.7417677147 0.0000034635 after 14 LBFGS steps Proposed step size: 0.0000027219 New energy: -10088.7417676924 LBFGS step = 0.000002722 Function value and RMS = -10088.7417676924 0.0000023121 after 15 LBFGS steps Proposed step size: 0.0000011645 New energy: -10088.7417677809 LBFGS step = 0.000001164 Function value and RMS = -10088.7417677809 0.0000021231 after 16 LBFGS steps Proposed step size: 0.0000056998 New energy: -10088.7417677855 LBFGS step = 0.000005700 Function value and RMS = -10088.7417677855 0.0000026103 after 17 LBFGS steps Proposed step size: 0.0000058060 New energy: -10088.7417676542 LBFGS step = 0.000005806 Function value and RMS = -10088.7417676542 0.0000056971 after 18 LBFGS steps Proposed step size: 0.0000010120 New energy: -10088.7417676840 LBFGS step = 0.000001012 Function value and RMS = -10088.7417676840 0.0000020533 after 19 LBFGS steps Proposed step size: 0.0000007861 New energy: -10088.7417677278 LBFGS step = 0.000000786 Function value and RMS = -10088.7417677278 0.0000014458 after 20 LBFGS steps Proposed step size: 0.0000035127 New energy: -10088.7417676896 LBFGS step = 0.000003513 Function value and RMS = -10088.7417676896 0.0000020968 after 21 LBFGS steps Proposed step size: 0.0000040940 New energy: -10088.7417677063 LBFGS step = 0.000004094 Function value and RMS = -10088.7417677063 0.0000021789 after 22 LBFGS steps Proposed step size: 0.0000094294 New energy: -10088.7417677986 LBFGS step = 0.000009429 Function value and RMS = -10088.7417677986 0.0000057201 after 23 LBFGS steps Proposed step size: 0.0000041017 New energy: -10088.7417677194 LBFGS step = 0.000004102 Function value and RMS = -10088.7417677194 0.0000016665 after 24 LBFGS steps Proposed step size: 0.0000005988 New energy: -10088.7417677557 LBFGS step = 0.000000599 Function value and RMS = -10088.7417677557 0.0000013284 after 25 LBFGS steps Proposed step size: 0.0000012741 New energy: -10088.7417677203 LBFGS step = 0.000001274 Function value and RMS = -10088.7417677203 0.0000017725 after 26 LBFGS steps Proposed step size: 0.0000038742 New energy: -10088.7417677604 LBFGS step = 0.000003874 Function value and RMS = -10088.7417677604 0.0000044742 after 27 LBFGS steps Proposed step size: 0.0000020245 New energy: -10088.7417677278 LBFGS step = 0.000002025 Function value and RMS = -10088.7417677278 0.0000020428 after 28 LBFGS steps Proposed step size: 0.0000033910 New energy: -10088.7417677473 LBFGS step = 0.000003391 Function value and RMS = -10088.7417677473 0.0000015720 after 29 LBFGS steps Proposed step size: 0.0000034729 New energy: -10088.7417676738 LBFGS step = 0.000003473 Function value and RMS = -10088.7417676738 0.0000017893 after 30 LBFGS steps Proposed step size: 0.0000049514 New energy: -10088.7417676914 LBFGS step = 0.000004951 Function value and RMS = -10088.7417676914 0.0000022527 after 31 LBFGS steps Proposed step size: 0.0000097271 New energy: -10088.7417677874 LBFGS step = 0.000009727 Function value and RMS = -10088.7417677874 0.0000054091 after 32 LBFGS steps Proposed step size: 0.0000023881 New energy: -10088.7417677324 LBFGS step = 0.000002388 Function value and RMS = -10088.7417677324 0.0000015769 after 33 LBFGS steps Proposed step size: 0.0000009743 New energy: -10088.7417677296 LBFGS step = 0.000000974 Function value and RMS = -10088.7417677296 0.0000014598 after 34 LBFGS steps Proposed step size: 0.0000009325 New energy: -10088.7417676849 LBFGS step = 0.000000933 Function value and RMS = -10088.7417676849 0.0000019457 after 35 LBFGS steps Proposed step size: 0.0000042882 New energy: -10088.7417677194 LBFGS step = 0.000004288 Function value and RMS = -10088.7417677194 0.0000042446 after 36 LBFGS steps Proposed step size: 0.0000035705 New energy: -10088.7417677334 LBFGS step = 0.000003571 Function value and RMS = -10088.7417677334 0.0000019555 after 37 LBFGS steps Proposed step size: 0.0000041711 New energy: -10088.7417677138 LBFGS step = 0.000004171 Function value and RMS = -10088.7417677138 0.0000015619 after 38 LBFGS steps Proposed step size: 0.0000043401 New energy: -10088.7417677222 LBFGS step = 0.000004340 Function value and RMS = -10088.7417677222 0.0000018201 after 39 LBFGS steps Proposed step size: 0.0000055233 New energy: -10088.7417678144 LBFGS step = 0.000005523 Function value and RMS = -10088.7417678144 0.0000028908 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007229954 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000029 Beginning of optimization cycle 238. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77002 -7.79832 -7.74173 -10088.741771726869 -10088.741771671921 -10088.741767814383 Predicted gradient component = -0.0000274740 Function value and RMS = -7.7983160751 0.0000865209 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0056071949 ,factor on device: 0.0056071949 ,G norm: 0.0056071949 Proposed step size: 0.0005607195 D,D2,D3,E+,E-,E = -7.76816 -7.79832 -7.73801 -10088.741771709174 -10088.741771687753 -10088.741767814383 Predicted gradient component = -0.0000107102 New energy: -7.7983160702 LBFGS step = 0.000003144 Function value and RMS = -7.7983160702 0.0001400586 after 1 LBFGS steps Eigenvalue % change = 0.000000063 Diagonal inverse Hessian elements = 0.0002105920 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798316 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798316 -0.000000 0.500000 0.018739 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417678367 0.0000028908 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000059909 New energy: -10088.7417677566 LBFGS step = 0.000005991 Function value and RMS = -10088.7417677566 0.0000024804 after 1 LBFGS steps Proposed step size: 0.0000003366 New energy: -10088.7417677650 LBFGS step = 0.000000337 Function value and RMS = -10088.7417677650 0.0000017043 after 2 LBFGS steps Proposed step size: 0.0000008800 New energy: -10088.7417677743 LBFGS step = 0.000000880 Function value and RMS = -10088.7417677743 0.0000023102 after 3 LBFGS steps Proposed step size: 0.0000019744 New energy: -10088.7417678041 LBFGS step = 0.000001974 Function value and RMS = -10088.7417678041 0.0000026234 after 4 LBFGS steps Proposed step size: 0.0000035674 New energy: -10088.7417677529 LBFGS step = 0.000003567 Function value and RMS = -10088.7417677529 0.0000023426 after 5 LBFGS steps Proposed step size: 0.0000119747 New energy: -10088.7417677594 LBFGS step = 0.000011975 Function value and RMS = -10088.7417677594 0.0000056253 after 6 LBFGS steps Proposed step size: 0.0000032676 New energy: -10088.7417677194 LBFGS step = 0.000003268 Function value and RMS = -10088.7417677194 0.0000020104 after 7 LBFGS steps Proposed step size: 0.0000004352 New energy: -10088.7417677119 LBFGS step = 0.000000435 Function value and RMS = -10088.7417677119 0.0000017183 after 8 LBFGS steps Proposed step size: 0.0000030932 New energy: -10088.7417677240 LBFGS step = 0.000003093 Function value and RMS = -10088.7417677240 0.0000022198 after 9 LBFGS steps Proposed step size: 0.0000072840 New energy: -10088.7417676868 LBFGS step = 0.000007284 Function value and RMS = -10088.7417676868 0.0000068671 after 10 LBFGS steps Proposed step size: 0.0000011824 New energy: -10088.7417677101 LBFGS step = 0.000001182 Function value and RMS = -10088.7417677101 0.0000020740 after 11 LBFGS steps Proposed step size: 0.0000014162 New energy: -10088.7417677389 LBFGS step = 0.000001416 Function value and RMS = -10088.7417677389 0.0000014596 after 12 LBFGS steps Proposed step size: 0.0000055882 New energy: -10088.7417676821 LBFGS step = 0.000005588 Function value and RMS = -10088.7417676821 0.0000020517 after 13 LBFGS steps Proposed step size: 0.0000046970 New energy: -10088.7417677445 LBFGS step = 0.000004697 Function value and RMS = -10088.7417677445 0.0000022585 after 14 LBFGS steps Proposed step size: 0.0000139056 New energy: -10088.7417677548 LBFGS step = 0.000013906 Function value and RMS = -10088.7417677548 0.0000091451 after 15 LBFGS steps Proposed step size: 0.0000032072 New energy: -10088.7417677753 LBFGS step = 0.000003207 Function value and RMS = -10088.7417677753 0.0000020235 after 16 LBFGS steps Proposed step size: 0.0000005683 New energy: -10088.7417677417 LBFGS step = 0.000000568 Function value and RMS = -10088.7417677417 0.0000014001 after 17 LBFGS steps Proposed step size: 0.0000020061 New energy: -10088.7417677240 LBFGS step = 0.000002006 Function value and RMS = -10088.7417677240 0.0000019690 after 18 LBFGS steps Proposed step size: 0.0000036240 New energy: -10088.7417677771 LBFGS step = 0.000003624 Function value and RMS = -10088.7417677771 0.0000022341 after 19 LBFGS steps Proposed step size: 0.0000156230 New energy: -10088.7417677557 LBFGS step = 0.000015623 Function value and RMS = -10088.7417677557 0.0000077604 after 20 LBFGS steps Proposed step size: 0.0000034636 New energy: -10088.7417677213 LBFGS step = 0.000003464 Function value and RMS = -10088.7417677213 0.0000017258 after 21 LBFGS steps Proposed step size: 0.0000002234 New energy: -10088.7417677538 LBFGS step = 0.000000223 Function value and RMS = -10088.7417677538 0.0000015060 after 22 LBFGS steps Proposed step size: 0.0000033973 New energy: -10088.7417677073 LBFGS step = 0.000003397 Function value and RMS = -10088.7417677073 0.0000020818 after 23 LBFGS steps Proposed step size: 0.0000047431 New energy: -10088.7417677389 LBFGS step = 0.000004743 Function value and RMS = -10088.7417677389 0.0000046409 after 24 LBFGS steps Proposed step size: 0.0000048815 New energy: -10088.7417677175 LBFGS step = 0.000004882 Function value and RMS = -10088.7417677175 0.0000023266 after 25 LBFGS steps Proposed step size: 0.0000045094 New energy: -10088.7417677073 LBFGS step = 0.000004509 Function value and RMS = -10088.7417677073 0.0000017469 after 26 LBFGS steps Proposed step size: 0.0000037330 New energy: -10088.7417677166 LBFGS step = 0.000003733 Function value and RMS = -10088.7417677166 0.0000021546 after 27 LBFGS steps Proposed step size: 0.0000078736 New energy: -10088.7417676747 LBFGS step = 0.000007874 Function value and RMS = -10088.7417676747 0.0000042632 after 28 LBFGS steps Proposed step size: 0.0000015480 New energy: -10088.7417677436 LBFGS step = 0.000001548 Function value and RMS = -10088.7417677436 0.0000021182 after 29 LBFGS steps Proposed step size: 0.0000014071 New energy: -10088.7417676989 LBFGS step = 0.000001407 Function value and RMS = -10088.7417676989 0.0000017786 after 30 LBFGS steps Proposed step size: 0.0000028449 New energy: -10088.7417676598 LBFGS step = 0.000002845 Function value and RMS = -10088.7417676598 0.0000021210 after 31 LBFGS steps Proposed step size: 0.0000064348 New energy: -10088.7417677296 LBFGS step = 0.000006435 Function value and RMS = -10088.7417677296 0.0000047177 after 32 LBFGS steps Proposed step size: 0.0000042872 New energy: -10088.7417677231 LBFGS step = 0.000004287 Function value and RMS = -10088.7417677231 0.0000022094 after 33 LBFGS steps Proposed step size: 0.0000035582 New energy: -10088.7417677427 LBFGS step = 0.000003558 Function value and RMS = -10088.7417677427 0.0000017557 after 34 LBFGS steps Proposed step size: 0.0000039327 New energy: -10088.7417677036 LBFGS step = 0.000003933 Function value and RMS = -10088.7417677036 0.0000020878 after 35 LBFGS steps Proposed step size: 0.0000069417 New energy: -10088.7417677976 LBFGS step = 0.000006942 Function value and RMS = -10088.7417677976 0.0000043957 after 36 LBFGS steps Proposed step size: 0.0000023299 New energy: -10088.7417677827 LBFGS step = 0.000002330 Function value and RMS = -10088.7417677827 0.0000021240 after 37 LBFGS steps Proposed step size: 0.0000017363 New energy: -10088.7417677063 LBFGS step = 0.000001736 Function value and RMS = -10088.7417677063 0.0000016584 after 38 LBFGS steps Proposed step size: 0.0000025128 New energy: -10088.7417677445 LBFGS step = 0.000002513 Function value and RMS = -10088.7417677445 0.0000019685 after 39 LBFGS steps Proposed step size: 0.0000054008 New energy: -10088.7417677240 LBFGS step = 0.000005401 Function value and RMS = -10088.7417677240 0.0000032413 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0006974411 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000032 Beginning of optimization cycle 239. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78213 -7.79832 -7.76594 -10088.741771587171 -10088.741771643050 -10088.741767724045 Predicted gradient component = 0.0000279397 Function value and RMS = -7.7983179504 0.0001358183 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0088020296 ,factor on device: 0.0088020296 ,G norm: 0.0088020296 Proposed step size: 0.0008802030 D,D2,D3,E+,E-,E = -7.80448 -7.79832 -7.81065 -10088.741771588102 -10088.741771664470 -10088.741767724045 Predicted gradient component = 0.0000381842 New energy: -7.7983178889 LBFGS step = 0.000007748 Function value and RMS = -7.7983178889 0.0004289696 after 1 LBFGS steps Eigenvalue % change = 0.000000789 Proposed step size: 0.000005792 D,D2,D3,E+,E-,E = -7.78027 -7.79832 -7.76222 -10088.741771602072 -10088.741771626286 -10088.741767724045 Predicted gradient component = 0.0000121072 New energy: -7.7983179656 LBFGS step = 0.000005792 Function value and RMS = -7.7983179656 0.0000239800 after 2 LBFGS steps Eigenvalue % change = 0.000000984 Diagonal inverse Hessian elements = 0.0002090046 Reason for termination: Convergence achieved Smallest eigenvalue converged in 2 steps value is -7.798318 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798318 0.000000 0.500000 0.013630 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677213 0.0000032413 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000071829 New energy: -10088.7417677687 LBFGS step = 0.000007183 Function value and RMS = -10088.7417677687 0.0000024428 after 1 LBFGS steps Proposed step size: 0.0000017392 New energy: -10088.7417677734 LBFGS step = 0.000001739 Function value and RMS = -10088.7417677734 0.0000016220 after 2 LBFGS steps Proposed step size: 0.0000033202 New energy: -10088.7417676831 LBFGS step = 0.000003320 Function value and RMS = -10088.7417676831 0.0000021362 after 3 LBFGS steps Proposed step size: 0.0000031889 New energy: -10088.7417677175 LBFGS step = 0.000003189 Function value and RMS = -10088.7417677175 0.0000031625 after 4 LBFGS steps Proposed step size: 0.0000022024 New energy: -10088.7417677864 LBFGS step = 0.000002202 Function value and RMS = -10088.7417677864 0.0000022699 after 5 LBFGS steps Proposed step size: 0.0000059238 New energy: -10088.7417677315 LBFGS step = 0.000005924 Function value and RMS = -10088.7417677315 0.0000021374 after 6 LBFGS steps Proposed step size: 0.0000028329 New energy: -10088.7417677660 LBFGS step = 0.000002833 Function value and RMS = -10088.7417677660 0.0000028296 after 7 LBFGS steps Proposed step size: 0.0000010953 New energy: -10088.7417677203 LBFGS step = 0.000001095 Function value and RMS = -10088.7417677203 0.0000020946 after 8 LBFGS steps Proposed step size: 0.0000050928 New energy: -10088.7417677036 LBFGS step = 0.000005093 Function value and RMS = -10088.7417677036 0.0000017658 after 9 LBFGS steps Proposed step size: 0.0000025187 New energy: -10088.7417677613 LBFGS step = 0.000002519 Function value and RMS = -10088.7417677613 0.0000026044 after 10 LBFGS steps Proposed step size: 0.0000025476 New energy: -10088.7417677138 LBFGS step = 0.000002548 Function value and RMS = -10088.7417677138 0.0000021754 after 11 LBFGS steps Proposed step size: 0.0000084177 New energy: -10088.7417676849 LBFGS step = 0.000008418 Function value and RMS = -10088.7417676849 0.0000037205 after 12 LBFGS steps Proposed step size: 0.0000039211 New energy: -10088.7417676486 LBFGS step = 0.000003921 Function value and RMS = -10088.7417676486 0.0000026452 after 13 LBFGS steps Proposed step size: 0.0000008944 New energy: -10088.7417676467 LBFGS step = 0.000000894 Function value and RMS = -10088.7417676467 0.0000017591 after 14 LBFGS steps Proposed step size: 0.0000013497 New energy: -10088.7417677250 LBFGS step = 0.000001350 Function value and RMS = -10088.7417677250 0.0000015558 after 15 LBFGS steps Proposed step size: 0.0000042622 New energy: -10088.7417677520 LBFGS step = 0.000004262 Function value and RMS = -10088.7417677520 0.0000024320 after 16 LBFGS steps Proposed step size: 0.0000086126 New energy: -10088.7417677296 LBFGS step = 0.000008613 Function value and RMS = -10088.7417677296 0.0000029297 after 17 LBFGS steps Proposed step size: 0.0000037733 New energy: -10088.7417676840 LBFGS step = 0.000003773 Function value and RMS = -10088.7417676840 0.0000017711 after 18 LBFGS steps Proposed step size: 0.0000041961 New energy: -10088.7417676523 LBFGS step = 0.000004196 Function value and RMS = -10088.7417676523 0.0000020206 after 19 LBFGS steps Proposed step size: 0.0000035258 New energy: -10088.7417676719 LBFGS step = 0.000003526 Function value and RMS = -10088.7417676719 0.0000026418 after 20 LBFGS steps Proposed step size: 0.0000069248 New energy: -10088.7417677352 LBFGS step = 0.000006925 Function value and RMS = -10088.7417677352 0.0000033259 after 21 LBFGS steps Proposed step size: 0.0000018335 New energy: -10088.7417677371 LBFGS step = 0.000001833 Function value and RMS = -10088.7417677371 0.0000021597 after 22 LBFGS steps Proposed step size: 0.0000012668 New energy: -10088.7417677389 LBFGS step = 0.000001267 Function value and RMS = -10088.7417677389 0.0000020145 after 23 LBFGS steps Proposed step size: 0.0000031336 New energy: -10088.7417676793 LBFGS step = 0.000003134 Function value and RMS = -10088.7417676793 0.0000022707 after 24 LBFGS steps Proposed step size: 0.0000080459 New energy: -10088.7417677250 LBFGS step = 0.000008046 Function value and RMS = -10088.7417677250 0.0000042258 after 25 LBFGS steps Proposed step size: 0.0000033774 New energy: -10088.7417677231 LBFGS step = 0.000003377 Function value and RMS = -10088.7417677231 0.0000019950 after 26 LBFGS steps Proposed step size: 0.0000029664 New energy: -10088.7417677017 LBFGS step = 0.000002966 Function value and RMS = -10088.7417677017 0.0000018263 after 27 LBFGS steps Proposed step size: 0.0000037691 New energy: -10088.7417678358 LBFGS step = 0.000003769 Function value and RMS = -10088.7417678358 0.0000022782 after 28 LBFGS steps Proposed step size: 0.0000072430 New energy: -10088.7417678172 LBFGS step = 0.000007243 Function value and RMS = -10088.7417678172 0.0000053023 after 29 LBFGS steps Proposed step size: 0.0000015330 New energy: -10088.7417677166 LBFGS step = 0.000001533 Function value and RMS = -10088.7417677166 0.0000021558 after 30 LBFGS steps Proposed step size: 0.0000011748 New energy: -10088.7417677613 LBFGS step = 0.000001175 Function value and RMS = -10088.7417677613 0.0000016804 after 31 LBFGS steps Proposed step size: 0.0000025153 New energy: -10088.7417677334 LBFGS step = 0.000002515 Function value and RMS = -10088.7417677334 0.0000020641 after 32 LBFGS steps Proposed step size: 0.0000054123 New energy: -10088.7417677576 LBFGS step = 0.000005412 Function value and RMS = -10088.7417677576 0.0000025396 after 33 LBFGS steps Proposed step size: 0.0000127396 New energy: -10088.7417677008 LBFGS step = 0.000012740 Function value and RMS = -10088.7417677008 0.0000074482 after 34 LBFGS steps Proposed step size: 0.0000019077 New energy: -10088.7417677259 LBFGS step = 0.000001908 Function value and RMS = -10088.7417677259 0.0000017826 after 35 LBFGS steps Proposed step size: 0.0000003092 New energy: -10088.7417678200 LBFGS step = 0.000000309 Function value and RMS = -10088.7417678200 0.0000015548 after 36 LBFGS steps Proposed step size: 0.0000031181 New energy: -10088.7417677026 LBFGS step = 0.000003118 Function value and RMS = -10088.7417677026 0.0000020898 after 37 LBFGS steps Proposed step size: 0.0000057825 New energy: -10088.7417677166 LBFGS step = 0.000005782 Function value and RMS = -10088.7417677166 0.0000029469 after 38 LBFGS steps Proposed step size: 0.0000132239 New energy: -10088.7417677185 LBFGS step = 0.000013224 Function value and RMS = -10088.7417677185 0.0000051182 after 39 LBFGS steps Proposed step size: 0.0000002737 New energy: -10088.7417677687 LBFGS step = 0.000000274 Function value and RMS = -10088.7417677687 0.0000018559 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003392626 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000019 Beginning of optimization cycle 240. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77375 -7.79832 -7.74918 -10088.741771656089 -10088.741771655157 -10088.741767768748 Predicted gradient component = -0.0000004657 Function value and RMS = -7.7983189883 0.0000353881 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0022934083 ,factor on device: 0.0022934083 ,G norm: 0.0022934083 Proposed step size: 0.0002293408 D,D2,D3,E+,E-,E = -7.76071 -7.79832 -7.72310 -10088.741771641187 -10088.741771657020 -10088.741767768748 Predicted gradient component = 0.0000079162 New energy: -7.7983189814 LBFGS step = 0.000000526 Function value and RMS = -7.7983189814 0.0000236372 after 1 LBFGS steps Eigenvalue % change = 0.000000089 Diagonal inverse Hessian elements = 0.0002150937 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798319 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798319 -0.000000 0.500000 0.023772 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677781 0.0000018559 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000009907 New energy: -10088.7417677203 LBFGS step = 0.000000991 Function value and RMS = -10088.7417677203 0.0000018409 after 1 LBFGS steps Proposed step size: 0.0000033306 New energy: -10088.7417676775 LBFGS step = 0.000003331 Function value and RMS = -10088.7417676775 0.0000023230 after 2 LBFGS steps Proposed step size: 0.0000072545 New energy: -10088.7417677231 LBFGS step = 0.000007254 Function value and RMS = -10088.7417677231 0.0000039875 after 3 LBFGS steps Proposed step size: 0.0000088734 New energy: -10088.7417677818 LBFGS step = 0.000008873 Function value and RMS = -10088.7417677818 0.0000025093 after 4 LBFGS steps Proposed step size: 0.0000027456 New energy: -10088.7417677492 LBFGS step = 0.000002746 Function value and RMS = -10088.7417677492 0.0000018646 after 5 LBFGS steps Proposed step size: 0.0000050843 New energy: -10088.7417677408 LBFGS step = 0.000005084 Function value and RMS = -10088.7417677408 0.0000029748 after 6 LBFGS steps Proposed step size: 0.0000042402 New energy: -10088.7417676672 LBFGS step = 0.000004240 Function value and RMS = -10088.7417676672 0.0000032326 after 7 LBFGS steps Proposed step size: 0.0000037000 New energy: -10088.7417677240 LBFGS step = 0.000003700 Function value and RMS = -10088.7417677240 0.0000026628 after 8 LBFGS steps Proposed step size: 0.0000091871 New energy: -10088.7417677790 LBFGS step = 0.000009187 Function value and RMS = -10088.7417677790 0.0000039752 after 9 LBFGS steps Proposed step size: 0.0000055085 New energy: -10088.7417676542 LBFGS step = 0.000005508 Function value and RMS = -10088.7417676542 0.0000031600 after 10 LBFGS steps Proposed step size: 0.0000001160 New energy: -10088.7417676942 LBFGS step = 0.000000116 Function value and RMS = -10088.7417676942 0.0000022993 after 11 LBFGS steps Proposed step size: 0.0000050268 New energy: -10088.7417677511 LBFGS step = 0.000005027 Function value and RMS = -10088.7417677511 0.0000020169 after 12 LBFGS steps Proposed step size: 0.0000054804 New energy: -10088.7417677138 LBFGS step = 0.000005480 Function value and RMS = -10088.7417677138 0.0000033035 after 13 LBFGS steps Proposed step size: 0.0000051798 New energy: -10088.7417676961 LBFGS step = 0.000005180 Function value and RMS = -10088.7417676961 0.0000025696 after 14 LBFGS steps Proposed step size: 0.0000111580 New energy: -10088.7417677185 LBFGS step = 0.000011158 Function value and RMS = -10088.7417677185 0.0000031776 after 15 LBFGS steps Proposed step size: 0.0000073585 New energy: -10088.7417677203 LBFGS step = 0.000007359 Function value and RMS = -10088.7417677203 0.0000038418 after 16 LBFGS steps Proposed step size: 0.0000022377 New energy: -10088.7417676747 LBFGS step = 0.000002238 Function value and RMS = -10088.7417676747 0.0000021071 after 17 LBFGS steps Proposed step size: 0.0000009750 New energy: -10088.7417677455 LBFGS step = 0.000000975 Function value and RMS = -10088.7417677455 0.0000018454 after 18 LBFGS steps Proposed step size: 0.0000029549 New energy: -10088.7417677669 LBFGS step = 0.000002955 Function value and RMS = -10088.7417677669 0.0000023340 after 19 LBFGS steps Proposed step size: 0.0000083663 New energy: -10088.7417678079 LBFGS step = 0.000008366 Function value and RMS = -10088.7417678079 0.0000036326 after 20 LBFGS steps Proposed step size: 0.0000147846 New energy: -10088.7417677538 LBFGS step = 0.000014785 Function value and RMS = -10088.7417677538 0.0000035839 after 21 LBFGS steps Proposed step size: 0.0000008825 New energy: -10088.7417677147 LBFGS step = 0.000000883 Function value and RMS = -10088.7417677147 0.0000017735 after 22 LBFGS steps Proposed step size: 0.0000027439 New energy: -10088.7417677669 LBFGS step = 0.000002744 Function value and RMS = -10088.7417677669 0.0000021937 after 23 LBFGS steps Proposed step size: 0.0000038572 New energy: -10088.7417677436 LBFGS step = 0.000003857 Function value and RMS = -10088.7417677436 0.0000026415 after 24 LBFGS steps Proposed step size: 0.0000108898 New energy: -10088.7417676877 LBFGS step = 0.000010890 Function value and RMS = -10088.7417676877 0.0000076447 after 25 LBFGS steps Proposed step size: 0.0000022876 New energy: -10088.7417677017 LBFGS step = 0.000002288 Function value and RMS = -10088.7417677017 0.0000021705 after 26 LBFGS steps Proposed step size: 0.0000011124 New energy: -10088.7417677324 LBFGS step = 0.000001112 Function value and RMS = -10088.7417677324 0.0000016756 after 27 LBFGS steps Proposed step size: 0.0000041592 New energy: -10088.7417676775 LBFGS step = 0.000004159 Function value and RMS = -10088.7417676775 0.0000022331 after 28 LBFGS steps Proposed step size: 0.0000066949 New energy: -10088.7417677119 LBFGS step = 0.000006695 Function value and RMS = -10088.7417677119 0.0000029749 after 29 LBFGS steps Proposed step size: 0.0000137322 New energy: -10088.7417677594 LBFGS step = 0.000013732 Function value and RMS = -10088.7417677594 0.0000042325 after 30 LBFGS steps Proposed step size: 0.0000020339 New energy: -10088.7417677455 LBFGS step = 0.000002034 Function value and RMS = -10088.7417677455 0.0000020826 after 31 LBFGS steps Proposed step size: 0.0000015934 New energy: -10088.7417677240 LBFGS step = 0.000001593 Function value and RMS = -10088.7417677240 0.0000022632 after 32 LBFGS steps Proposed step size: 0.0000032310 New energy: -10088.7417677455 LBFGS step = 0.000003231 Function value and RMS = -10088.7417677455 0.0000027283 after 33 LBFGS steps Proposed step size: 0.0000099907 New energy: -10088.7417677818 LBFGS step = 0.000009991 Function value and RMS = -10088.7417677818 0.0000054407 after 34 LBFGS steps Proposed step size: 0.0000030927 New energy: -10088.7417677240 LBFGS step = 0.000003093 Function value and RMS = -10088.7417677240 0.0000021668 after 35 LBFGS steps Proposed step size: 0.0000030774 New energy: -10088.7417677082 LBFGS step = 0.000003077 Function value and RMS = -10088.7417677082 0.0000019215 after 36 LBFGS steps Proposed step size: 0.0000043331 New energy: -10088.7417677445 LBFGS step = 0.000004333 Function value and RMS = -10088.7417677445 0.0000023197 after 37 LBFGS steps Proposed step size: 0.0000074675 New energy: -10088.7417677753 LBFGS step = 0.000007468 Function value and RMS = -10088.7417677753 0.0000031348 after 38 LBFGS steps Proposed step size: 0.0000123850 New energy: -10088.7417676589 LBFGS step = 0.000012385 Function value and RMS = -10088.7417676589 0.0000046542 after 39 LBFGS steps Proposed step size: 0.0000019605 New energy: -10088.7417677958 LBFGS step = 0.000001960 Function value and RMS = -10088.7417677958 0.0000017563 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003569334 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000018 Beginning of optimization cycle 241. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81193 -7.79832 -7.82555 -10088.741771687753 -10088.741771715693 -10088.741767795756 Predicted gradient component = 0.0000139698 Function value and RMS = -7.7983211829 0.0000502041 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0032535948 ,factor on device: 0.0032535948 ,G norm: 0.0032535948 Proposed step size: 0.0003253595 D,D2,D3,E+,E-,E = -7.80355 -7.79832 -7.80878 -10088.741771675646 -10088.741771719418 -10088.741767795756 Predicted gradient component = 0.0000218861 New energy: -7.7983211787 LBFGS step = 0.000001059 Function value and RMS = -7.7983211787 0.0000325064 after 1 LBFGS steps Eigenvalue % change = 0.000000054 Diagonal inverse Hessian elements = 0.0002176763 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798321 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798321 -0.000000 0.500000 0.045901 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677930 0.0000017563 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000005749 New energy: -10088.7417677129 LBFGS step = 0.000000575 Function value and RMS = -10088.7417677129 0.0000018189 after 1 LBFGS steps Proposed step size: 0.0000020881 New energy: -10088.7417677566 LBFGS step = 0.000002088 Function value and RMS = -10088.7417677566 0.0000023168 after 2 LBFGS steps Proposed step size: 0.0000071758 New energy: -10088.7417677641 LBFGS step = 0.000007176 Function value and RMS = -10088.7417677641 0.0000046244 after 3 LBFGS steps Proposed step size: 0.0000072456 New energy: -10088.7417677566 LBFGS step = 0.000007246 Function value and RMS = -10088.7417677566 0.0000021876 after 4 LBFGS steps Proposed step size: 0.0000040579 New energy: -10088.7417677296 LBFGS step = 0.000004058 Function value and RMS = -10088.7417677296 0.0000016913 after 5 LBFGS steps Proposed step size: 0.0000060152 New energy: -10088.7417677781 LBFGS step = 0.000006015 Function value and RMS = -10088.7417677781 0.0000023512 after 6 LBFGS steps Proposed step size: 0.0000059056 New energy: -10088.7417677464 LBFGS step = 0.000005906 Function value and RMS = -10088.7417677464 0.0000035831 after 7 LBFGS steps Proposed step size: 0.0000022493 New energy: -10088.7417677371 LBFGS step = 0.000002249 Function value and RMS = -10088.7417677371 0.0000023001 after 8 LBFGS steps Proposed step size: 0.0000025734 New energy: -10088.7417677101 LBFGS step = 0.000002573 Function value and RMS = -10088.7417677101 0.0000018286 after 9 LBFGS steps Proposed step size: 0.0000021273 New energy: -10088.7417677371 LBFGS step = 0.000002127 Function value and RMS = -10088.7417677371 0.0000025482 after 10 LBFGS steps Proposed step size: 0.0000038511 New energy: -10088.7417676896 LBFGS step = 0.000003851 Function value and RMS = -10088.7417676896 0.0000024226 after 11 LBFGS steps Proposed step size: 0.0000078159 New energy: -10088.7417676663 LBFGS step = 0.000007816 Function value and RMS = -10088.7417676663 0.0000029492 after 12 LBFGS steps Proposed step size: 0.0000097072 New energy: -10088.7417676924 LBFGS step = 0.000009707 Function value and RMS = -10088.7417676924 0.0000034189 after 13 LBFGS steps Proposed step size: 0.0000003813 New energy: -10088.7417677669 LBFGS step = 0.000000381 Function value and RMS = -10088.7417677669 0.0000017829 after 14 LBFGS steps Proposed step size: 0.0000006632 New energy: -10088.7417677026 LBFGS step = 0.000000663 Function value and RMS = -10088.7417677026 0.0000019435 after 15 LBFGS steps Proposed step size: 0.0000032465 New energy: -10088.7417677436 LBFGS step = 0.000003247 Function value and RMS = -10088.7417677436 0.0000024905 after 16 LBFGS steps Proposed step size: 0.0000082350 New energy: -10088.7417677073 LBFGS step = 0.000008235 Function value and RMS = -10088.7417677073 0.0000049484 after 17 LBFGS steps Proposed step size: 0.0000034752 New energy: -10088.7417676942 LBFGS step = 0.000003475 Function value and RMS = -10088.7417676942 0.0000020548 after 18 LBFGS steps Proposed step size: 0.0000035161 New energy: -10088.7417677362 LBFGS step = 0.000003516 Function value and RMS = -10088.7417677362 0.0000018879 after 19 LBFGS steps Proposed step size: 0.0000049381 New energy: -10088.7417677538 LBFGS step = 0.000004938 Function value and RMS = -10088.7417677538 0.0000023038 after 20 LBFGS steps Proposed step size: 0.0000086463 New energy: -10088.7417677464 LBFGS step = 0.000008646 Function value and RMS = -10088.7417677464 0.0000047503 after 21 LBFGS steps Proposed step size: 0.0000033592 New energy: -10088.7417677073 LBFGS step = 0.000003359 Function value and RMS = -10088.7417677073 0.0000021186 after 22 LBFGS steps Proposed step size: 0.0000016141 New energy: -10088.7417676942 LBFGS step = 0.000001614 Function value and RMS = -10088.7417676942 0.0000017005 after 23 LBFGS steps Proposed step size: 0.0000025294 New energy: -10088.7417677548 LBFGS step = 0.000002529 Function value and RMS = -10088.7417677548 0.0000021301 after 24 LBFGS steps Proposed step size: 0.0000053928 New energy: -10088.7417677119 LBFGS step = 0.000005393 Function value and RMS = -10088.7417677119 0.0000030103 after 25 LBFGS steps Proposed step size: 0.0000099120 New energy: -10088.7417677809 LBFGS step = 0.000009912 Function value and RMS = -10088.7417677809 0.0000034766 after 26 LBFGS steps Proposed step size: 0.0000011688 New energy: -10088.7417677026 LBFGS step = 0.000001169 Function value and RMS = -10088.7417677026 0.0000016991 after 27 LBFGS steps Proposed step size: 0.0000017541 New energy: -10088.7417676682 LBFGS step = 0.000001754 Function value and RMS = -10088.7417676682 0.0000019614 after 28 LBFGS steps Proposed step size: 0.0000033112 New energy: -10088.7417676598 LBFGS step = 0.000003311 Function value and RMS = -10088.7417676598 0.0000023455 after 29 LBFGS steps Proposed step size: 0.0000094850 New energy: -10088.7417677045 LBFGS step = 0.000009485 Function value and RMS = -10088.7417677045 0.0000057135 after 30 LBFGS steps Proposed step size: 0.0000021536 New energy: -10088.7417677613 LBFGS step = 0.000002154 Function value and RMS = -10088.7417677613 0.0000019080 after 31 LBFGS steps Proposed step size: 0.0000014507 New energy: -10088.7417677771 LBFGS step = 0.000001451 Function value and RMS = -10088.7417677771 0.0000016565 after 32 LBFGS steps Proposed step size: 0.0000036620 New energy: -10088.7417677203 LBFGS step = 0.000003662 Function value and RMS = -10088.7417677203 0.0000021389 after 33 LBFGS steps Proposed step size: 0.0000067792 New energy: -10088.7417676980 LBFGS step = 0.000006779 Function value and RMS = -10088.7417676980 0.0000035146 after 34 LBFGS steps Proposed step size: 0.0000068831 New energy: -10088.7417676551 LBFGS step = 0.000006883 Function value and RMS = -10088.7417676551 0.0000021261 after 35 LBFGS steps Proposed step size: 0.0000030346 New energy: -10088.7417677622 LBFGS step = 0.000003035 Function value and RMS = -10088.7417677622 0.0000017046 after 36 LBFGS steps Proposed step size: 0.0000043225 New energy: -10088.7417677175 LBFGS step = 0.000004323 Function value and RMS = -10088.7417677175 0.0000026593 after 37 LBFGS steps Proposed step size: 0.0000025048 New energy: -10088.7417676961 LBFGS step = 0.000002505 Function value and RMS = -10088.7417676961 0.0000023339 after 38 LBFGS steps Proposed step size: 0.0000036971 New energy: -10088.7417677231 LBFGS step = 0.000003697 Function value and RMS = -10088.7417677231 0.0000021265 after 39 LBFGS steps Proposed step size: 0.0000065640 New energy: -10088.7417677874 LBFGS step = 0.000006564 Function value and RMS = -10088.7417677874 0.0000031018 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007833139 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000031 Beginning of optimization cycle 242. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73836 -7.79832 -7.67839 -10088.741771639325 -10088.741771673784 -10088.741767787375 Predicted gradient component = 0.0000172295 Function value and RMS = -7.7983235626 0.0000328577 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0021294207 ,factor on device: 0.0021294207 ,G norm: 0.0021294207 Proposed step size: 0.0002129421 D,D2,D3,E+,E-,E = -7.75699 -7.79832 -7.71565 -10088.741771652363 -10088.741771679372 -10088.741767787375 Predicted gradient component = 0.0000135042 New energy: -7.7983235646 LBFGS step = 0.000000453 Function value and RMS = -7.7983235646 0.0000233806 after 1 LBFGS steps Eigenvalue % change = 0.000000026 Diagonal inverse Hessian elements = 0.0002145071 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798324 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798324 -0.000000 0.500000 0.014285 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677641 0.0000031018 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000056343 New energy: -10088.7417677324 LBFGS step = 0.000005634 Function value and RMS = -10088.7417677324 0.0000026163 after 1 LBFGS steps Proposed step size: 0.0000010019 New energy: -10088.7417677632 LBFGS step = 0.000001002 Function value and RMS = -10088.7417677632 0.0000019414 after 2 LBFGS steps Proposed step size: 0.0000042489 New energy: -10088.7417677753 LBFGS step = 0.000004249 Function value and RMS = -10088.7417677753 0.0000021532 after 3 LBFGS steps Proposed step size: 0.0000044767 New energy: -10088.7417677473 LBFGS step = 0.000004477 Function value and RMS = -10088.7417677473 0.0000029960 after 4 LBFGS steps Proposed step size: 0.0000035606 New energy: -10088.7417677557 LBFGS step = 0.000003561 Function value and RMS = -10088.7417677557 0.0000023150 after 5 LBFGS steps Proposed step size: 0.0000093522 New energy: -10088.7417677054 LBFGS step = 0.000009352 Function value and RMS = -10088.7417677054 0.0000031472 after 6 LBFGS steps Proposed step size: 0.0000043681 New energy: -10088.7417677175 LBFGS step = 0.000004368 Function value and RMS = -10088.7417677175 0.0000028261 after 7 LBFGS steps Proposed step size: 0.0000001827 New energy: -10088.7417677101 LBFGS step = 0.000000183 Function value and RMS = -10088.7417677101 0.0000020614 after 8 LBFGS steps Proposed step size: 0.0000038093 New energy: -10088.7417677408 LBFGS step = 0.000003809 Function value and RMS = -10088.7417677408 0.0000019054 after 9 LBFGS steps Proposed step size: 0.0000044989 New energy: -10088.7417676598 LBFGS step = 0.000004499 Function value and RMS = -10088.7417676598 0.0000028056 after 10 LBFGS steps Proposed step size: 0.0000052693 New energy: -10088.7417678256 LBFGS step = 0.000005269 Function value and RMS = -10088.7417678256 0.0000022943 after 11 LBFGS steps Proposed step size: 0.0000099808 New energy: -10088.7417677296 LBFGS step = 0.000009981 Function value and RMS = -10088.7417677296 0.0000041366 after 12 LBFGS steps Proposed step size: 0.0000045227 New energy: -10088.7417677101 LBFGS step = 0.000004523 Function value and RMS = -10088.7417677101 0.0000019185 after 13 LBFGS steps Proposed step size: 0.0000003869 New energy: -10088.7417677818 LBFGS step = 0.000000387 Function value and RMS = -10088.7417677818 0.0000017806 after 14 LBFGS steps Proposed step size: 0.0000032380 New energy: -10088.7417676998 LBFGS step = 0.000003238 Function value and RMS = -10088.7417676998 0.0000031369 after 15 LBFGS steps Proposed step size: 0.0000070229 New energy: -10088.7417677492 LBFGS step = 0.000007023 Function value and RMS = -10088.7417677492 0.0000040440 after 16 LBFGS steps Proposed step size: 0.0000010809 New energy: -10088.7417676812 LBFGS step = 0.000001081 Function value and RMS = -10088.7417676812 0.0000018083 after 17 LBFGS steps Proposed step size: 0.0000038726 New energy: -10088.7417677324 LBFGS step = 0.000003873 Function value and RMS = -10088.7417677324 0.0000015249 after 18 LBFGS steps Proposed step size: 0.0000050193 New energy: -10088.7417677240 LBFGS step = 0.000005019 Function value and RMS = -10088.7417677240 0.0000018900 after 19 LBFGS steps Proposed step size: 0.0000073113 New energy: -10088.7417677389 LBFGS step = 0.000007311 Function value and RMS = -10088.7417677389 0.0000035832 after 20 LBFGS steps Proposed step size: 0.0000078611 New energy: -10088.7417677222 LBFGS step = 0.000007861 Function value and RMS = -10088.7417677222 0.0000020340 after 21 LBFGS steps Proposed step size: 0.0000003897 New energy: -10088.7417677445 LBFGS step = 0.000000390 Function value and RMS = -10088.7417677445 0.0000014746 after 22 LBFGS steps Proposed step size: 0.0000005122 New energy: -10088.7417677175 LBFGS step = 0.000000512 Function value and RMS = -10088.7417677175 0.0000021702 after 23 LBFGS steps Proposed step size: 0.0000040720 New energy: -10088.7417677240 LBFGS step = 0.000004072 Function value and RMS = -10088.7417677240 0.0000029367 after 24 LBFGS steps Proposed step size: 0.0000034337 New energy: -10088.7417676849 LBFGS step = 0.000003434 Function value and RMS = -10088.7417676849 0.0000020789 after 25 LBFGS steps Proposed step size: 0.0000086752 New energy: -10088.7417676700 LBFGS step = 0.000008675 Function value and RMS = -10088.7417676700 0.0000021030 after 26 LBFGS steps Proposed step size: 0.0000045533 New energy: -10088.7417677101 LBFGS step = 0.000004553 Function value and RMS = -10088.7417677101 0.0000024191 after 27 LBFGS steps Proposed step size: 0.0000017359 New energy: -10088.7417677399 LBFGS step = 0.000001736 Function value and RMS = -10088.7417677399 0.0000020507 after 28 LBFGS steps Proposed step size: 0.0000060773 New energy: -10088.7417677790 LBFGS step = 0.000006077 Function value and RMS = -10088.7417677790 0.0000041967 after 29 LBFGS steps Proposed step size: 0.0000022509 New energy: -10088.7417676700 LBFGS step = 0.000002251 Function value and RMS = -10088.7417676700 0.0000024155 after 30 LBFGS steps Proposed step size: 0.0000005232 New energy: -10088.7417677753 LBFGS step = 0.000000523 Function value and RMS = -10088.7417677753 0.0000017029 after 31 LBFGS steps Proposed step size: 0.0000023123 New energy: -10088.7417677362 LBFGS step = 0.000002312 Function value and RMS = -10088.7417677362 0.0000012987 after 32 LBFGS steps Proposed step size: 0.0000057319 New energy: -10088.7417677203 LBFGS step = 0.000005732 Function value and RMS = -10088.7417677203 0.0000027513 after 33 LBFGS steps Proposed step size: 0.0000061706 New energy: -10088.7417677492 LBFGS step = 0.000006171 Function value and RMS = -10088.7417677492 0.0000019657 after 34 LBFGS steps Proposed step size: 0.0000052128 New energy: -10088.7417677762 LBFGS step = 0.000005213 Function value and RMS = -10088.7417677762 0.0000016186 after 35 LBFGS steps Proposed step size: 0.0000082611 New energy: -10088.7417677697 LBFGS step = 0.000008261 Function value and RMS = -10088.7417677697 0.0000028563 after 36 LBFGS steps Proposed step size: 0.0000011610 New energy: -10088.7417677427 LBFGS step = 0.000001161 Function value and RMS = -10088.7417677427 0.0000021475 after 37 LBFGS steps Proposed step size: 0.0000006150 New energy: -10088.7417677538 LBFGS step = 0.000000615 Function value and RMS = -10088.7417677538 0.0000019703 after 38 LBFGS steps Proposed step size: 0.0000023856 New energy: -10088.7417677185 LBFGS step = 0.000002386 Function value and RMS = -10088.7417677185 0.0000028119 after 39 LBFGS steps Proposed step size: 0.0000048955 New energy: -10088.7417677753 LBFGS step = 0.000004895 Function value and RMS = -10088.7417677753 0.0000025286 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0004948262 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000025 Beginning of optimization cycle 243. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.73557 -7.79832 -7.67281 -10088.741771623492 -10088.741771662608 -10088.741767775267 Predicted gradient component = 0.0000195578 Function value and RMS = -7.7983188520 0.0000233291 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0015118978 ,factor on device: 0.0015118978 ,G norm: 0.0015118978 Proposed step size: 0.0001511898 D,D2,D3,E+,E-,E = -7.73463 -7.79832 -7.67095 -10088.741771633737 -10088.741771651432 -10088.741767775267 Predicted gradient component = 0.0000088476 New energy: -7.7983188612 LBFGS step = 0.000000229 Function value and RMS = -7.7983188612 0.0000230333 after 1 LBFGS steps Eigenvalue % change = 0.000000118 Diagonal inverse Hessian elements = 0.0004626099 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798319 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 -0.000000 -7.798319 -0.000000 0.500000 0.070503 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677715 0.0000025286 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000033159 New energy: -10088.7417677017 LBFGS step = 0.000003316 Function value and RMS = -10088.7417677017 0.0000017840 after 1 LBFGS steps Proposed step size: 0.0000085088 New energy: -10088.7417677036 LBFGS step = 0.000008509 Function value and RMS = -10088.7417677036 0.0000019525 after 2 LBFGS steps Proposed step size: 0.0000048367 New energy: -10088.7417677455 LBFGS step = 0.000004837 Function value and RMS = -10088.7417677455 0.0000031670 after 3 LBFGS steps Proposed step size: 0.0000009086 New energy: -10088.7417677911 LBFGS step = 0.000000909 Function value and RMS = -10088.7417677911 0.0000020566 after 4 LBFGS steps Proposed step size: 0.0000020367 New energy: -10088.7417677464 LBFGS step = 0.000002037 Function value and RMS = -10088.7417677464 0.0000016729 after 5 LBFGS steps Proposed step size: 0.0000021665 New energy: -10088.7417677054 LBFGS step = 0.000002167 Function value and RMS = -10088.7417677054 0.0000019020 after 6 LBFGS steps Proposed step size: 0.0000096265 New energy: -10088.7417677138 LBFGS step = 0.000009626 Function value and RMS = -10088.7417677138 0.0000039655 after 7 LBFGS steps Proposed step size: 0.0000025619 New energy: -10088.7417677008 LBFGS step = 0.000002562 Function value and RMS = -10088.7417677008 0.0000019320 after 8 LBFGS steps Proposed step size: 0.0000008026 New energy: -10088.7417677250 LBFGS step = 0.000000803 Function value and RMS = -10088.7417677250 0.0000016948 after 9 LBFGS steps Proposed step size: 0.0000038398 New energy: -10088.7417676821 LBFGS step = 0.000003840 Function value and RMS = -10088.7417676821 0.0000020506 after 10 LBFGS steps Proposed step size: 0.0000076592 New energy: -10088.7417677492 LBFGS step = 0.000007659 Function value and RMS = -10088.7417677492 0.0000045899 after 11 LBFGS steps Proposed step size: 0.0000012957 New energy: -10088.7417677119 LBFGS step = 0.000001296 Function value and RMS = -10088.7417677119 0.0000019952 after 12 LBFGS steps Proposed step size: 0.0000023851 New energy: -10088.7417677315 LBFGS step = 0.000002385 Function value and RMS = -10088.7417677315 0.0000014605 after 13 LBFGS steps Proposed step size: 0.0000027663 New energy: -10088.7417676989 LBFGS step = 0.000002766 Function value and RMS = -10088.7417676989 0.0000017348 after 14 LBFGS steps Proposed step size: 0.0000059038 New energy: -10088.7417676840 LBFGS step = 0.000005904 Function value and RMS = -10088.7417676840 0.0000024055 after 15 LBFGS steps Proposed step size: 0.0000110109 New energy: -10088.7417677511 LBFGS step = 0.000011011 Function value and RMS = -10088.7417677511 0.0000046398 after 16 LBFGS steps Proposed step size: 0.0000024643 New energy: -10088.7417676952 LBFGS step = 0.000002464 Function value and RMS = -10088.7417676952 0.0000015035 after 17 LBFGS steps Proposed step size: 0.0000005113 New energy: -10088.7417677268 LBFGS step = 0.000000511 Function value and RMS = -10088.7417677268 0.0000014083 after 18 LBFGS steps Proposed step size: 0.0000016714 New energy: -10088.7417678032 LBFGS step = 0.000001671 Function value and RMS = -10088.7417678032 0.0000018528 after 19 LBFGS steps Proposed step size: 0.0000044427 New energy: -10088.7417677529 LBFGS step = 0.000004443 Function value and RMS = -10088.7417677529 0.0000030525 after 20 LBFGS steps Proposed step size: 0.0000087601 New energy: -10088.7417677389 LBFGS step = 0.000008760 Function value and RMS = -10088.7417677389 0.0000026157 after 21 LBFGS steps Proposed step size: 0.0000019723 New energy: -10088.7417677389 LBFGS step = 0.000001972 Function value and RMS = -10088.7417677389 0.0000014805 after 22 LBFGS steps Proposed step size: 0.0000036025 New energy: -10088.7417677473 LBFGS step = 0.000003602 Function value and RMS = -10088.7417677473 0.0000017982 after 23 LBFGS steps Proposed step size: 0.0000031298 New energy: -10088.7417677306 LBFGS step = 0.000003130 Function value and RMS = -10088.7417677306 0.0000023556 after 24 LBFGS steps Proposed step size: 0.0000058988 New energy: -10088.7417677641 LBFGS step = 0.000005899 Function value and RMS = -10088.7417677641 0.0000021504 after 25 LBFGS steps Proposed step size: 0.0000045421 New energy: -10088.7417677445 LBFGS step = 0.000004542 Function value and RMS = -10088.7417677445 0.0000030801 after 26 LBFGS steps Proposed step size: 0.0000029362 New energy: -10088.7417677268 LBFGS step = 0.000002936 Function value and RMS = -10088.7417677268 0.0000018780 after 27 LBFGS steps Proposed step size: 0.0000022100 New energy: -10088.7417677268 LBFGS step = 0.000002210 Function value and RMS = -10088.7417677268 0.0000017911 after 28 LBFGS steps Proposed step size: 0.0000040257 New energy: -10088.7417677408 LBFGS step = 0.000004026 Function value and RMS = -10088.7417677408 0.0000022407 after 29 LBFGS steps Proposed step size: 0.0000080969 New energy: -10088.7417677362 LBFGS step = 0.000008097 Function value and RMS = -10088.7417677362 0.0000030539 after 30 LBFGS steps Proposed step size: 0.0000015983 New energy: -10088.7417677790 LBFGS step = 0.000001598 Function value and RMS = -10088.7417677790 0.0000016620 after 31 LBFGS steps Proposed step size: 0.0000024724 New energy: -10088.7417677073 LBFGS step = 0.000002472 Function value and RMS = -10088.7417677073 0.0000018149 after 32 LBFGS steps Proposed step size: 0.0000032205 New energy: -10088.7417677231 LBFGS step = 0.000003220 Function value and RMS = -10088.7417677231 0.0000021214 after 33 LBFGS steps Proposed step size: 0.0000082415 New energy: -10088.7417676654 LBFGS step = 0.000008241 Function value and RMS = -10088.7417676654 0.0000052683 after 34 LBFGS steps Proposed step size: 0.0000024460 New energy: -10088.7417676793 LBFGS step = 0.000002446 Function value and RMS = -10088.7417676793 0.0000018693 after 35 LBFGS steps Proposed step size: 0.0000012616 New energy: -10088.7417677501 LBFGS step = 0.000001262 Function value and RMS = -10088.7417677501 0.0000015247 after 36 LBFGS steps Proposed step size: 0.0000033465 New energy: -10088.7417677678 LBFGS step = 0.000003346 Function value and RMS = -10088.7417677678 0.0000019237 after 37 LBFGS steps Proposed step size: 0.0000056133 New energy: -10088.7417677287 LBFGS step = 0.000005613 Function value and RMS = -10088.7417677287 0.0000024227 after 38 LBFGS steps Proposed step size: 0.0000107698 New energy: -10088.7417677240 LBFGS step = 0.000010770 Function value and RMS = -10088.7417677240 0.0000034192 after 39 LBFGS steps Proposed step size: 0.0000011703 New energy: -10088.7417677222 LBFGS step = 0.000001170 Function value and RMS = -10088.7417677222 0.0000016408 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0003698306 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000016 Beginning of optimization cycle 244. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.85943 -7.79832 -7.92055 -10088.741771643981 -10088.741771659814 -10088.741767722182 Predicted gradient component = 0.0000079162 Function value and RMS = -7.7983162949 0.0000386929 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0025075857 ,factor on device: 0.0025075857 ,G norm: 0.0025075857 Proposed step size: 0.0002507586 D,D2,D3,E+,E-,E = -7.83987 -7.79832 -7.88143 -10088.741771634668 -10088.741771649569 -10088.741767722182 Predicted gradient component = 0.0000074506 New energy: -7.7983162950 LBFGS step = 0.000000629 Function value and RMS = -7.7983162950 0.0000237548 after 1 LBFGS steps Eigenvalue % change = 0.000000001 Diagonal inverse Hessian elements = 0.0002166377 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798316 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798316 0.000000 0.500000 0.018025 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677399 0.0000016408 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000008965 New energy: -10088.7417676728 LBFGS step = 0.000000896 Function value and RMS = -10088.7417676728 0.0000018937 after 1 LBFGS steps Proposed step size: 0.0000029969 New energy: -10088.7417677231 LBFGS step = 0.000002997 Function value and RMS = -10088.7417677231 0.0000022272 after 2 LBFGS steps Proposed step size: 0.0000086091 New energy: -10088.7417677334 LBFGS step = 0.000008609 Function value and RMS = -10088.7417677334 0.0000058590 after 3 LBFGS steps Proposed step size: 0.0000017528 New energy: -10088.7417677697 LBFGS step = 0.000001753 Function value and RMS = -10088.7417677697 0.0000018455 after 4 LBFGS steps Proposed step size: 0.0000019331 New energy: -10088.7417677501 LBFGS step = 0.000001933 Function value and RMS = -10088.7417677501 0.0000014114 after 5 LBFGS steps Proposed step size: 0.0000040553 New energy: -10088.7417677715 LBFGS step = 0.000004055 Function value and RMS = -10088.7417677715 0.0000018676 after 6 LBFGS steps Proposed step size: 0.0000052630 New energy: -10088.7417677175 LBFGS step = 0.000005263 Function value and RMS = -10088.7417677175 0.0000022009 after 7 LBFGS steps Proposed step size: 0.0000115524 New energy: -10088.7417677753 LBFGS step = 0.000011552 Function value and RMS = -10088.7417677753 0.0000059681 after 8 LBFGS steps Proposed step size: 0.0000025499 New energy: -10088.7417678079 LBFGS step = 0.000002550 Function value and RMS = -10088.7417678079 0.0000014804 after 9 LBFGS steps Proposed step size: 0.0000008431 New energy: -10088.7417677371 LBFGS step = 0.000000843 Function value and RMS = -10088.7417677371 0.0000012869 after 10 LBFGS steps Proposed step size: 0.0000009950 New energy: -10088.7417677520 LBFGS step = 0.000000995 Function value and RMS = -10088.7417677520 0.0000017984 after 11 LBFGS steps Proposed step size: 0.0000038067 New energy: -10088.7417677743 LBFGS step = 0.000003807 Function value and RMS = -10088.7417677743 0.0000029959 after 12 LBFGS steps Proposed step size: 0.0000050114 New energy: -10088.7417677063 LBFGS step = 0.000005011 Function value and RMS = -10088.7417677063 0.0000018280 after 13 LBFGS steps Proposed step size: 0.0000043122 New energy: -10088.7417677222 LBFGS step = 0.000004312 Function value and RMS = -10088.7417677222 0.0000013962 after 14 LBFGS steps Proposed step size: 0.0000056803 New energy: -10088.7417676784 LBFGS step = 0.000005680 Function value and RMS = -10088.7417676784 0.0000022754 after 15 LBFGS steps Proposed step size: 0.0000028777 New energy: -10088.7417677203 LBFGS step = 0.000002878 Function value and RMS = -10088.7417677203 0.0000020574 after 16 LBFGS steps Proposed step size: 0.0000013795 New energy: -10088.7417677520 LBFGS step = 0.000001379 Function value and RMS = -10088.7417677520 0.0000016782 after 17 LBFGS steps Proposed step size: 0.0000024726 New energy: -10088.7417677501 LBFGS step = 0.000002473 Function value and RMS = -10088.7417677501 0.0000027952 after 18 LBFGS steps Proposed step size: 0.0000015167 New energy: -10088.7417677585 LBFGS step = 0.000001517 Function value and RMS = -10088.7417677585 0.0000018319 after 19 LBFGS steps Proposed step size: 0.0000009500 New energy: -10088.7417677222 LBFGS step = 0.000000950 Function value and RMS = -10088.7417677222 0.0000016507 after 20 LBFGS steps Proposed step size: 0.0000054158 New energy: -10088.7417677119 LBFGS step = 0.000005416 Function value and RMS = -10088.7417677119 0.0000019251 after 21 LBFGS steps Proposed step size: 0.0000052460 New energy: -10088.7417677417 LBFGS step = 0.000005246 Function value and RMS = -10088.7417677417 0.0000042737 after 22 LBFGS steps Proposed step size: 0.0000004195 New energy: -10088.7417677129 LBFGS step = 0.000000419 Function value and RMS = -10088.7417677129 0.0000016669 after 23 LBFGS steps Proposed step size: 0.0000008193 New energy: -10088.7417677203 LBFGS step = 0.000000819 Function value and RMS = -10088.7417677203 0.0000011662 after 24 LBFGS steps Proposed step size: 0.0000026029 New energy: -10088.7417677259 LBFGS step = 0.000002603 Function value and RMS = -10088.7417677259 0.0000016926 after 25 LBFGS steps Proposed step size: 0.0000030585 New energy: -10088.7417677380 LBFGS step = 0.000003059 Function value and RMS = -10088.7417677380 0.0000018146 after 26 LBFGS steps Proposed step size: 0.0000096125 New energy: -10088.7417677240 LBFGS step = 0.000009613 Function value and RMS = -10088.7417677240 0.0000064940 after 27 LBFGS steps Proposed step size: 0.0000003152 New energy: -10088.7417677399 LBFGS step = 0.000000315 Function value and RMS = -10088.7417677399 0.0000017509 after 28 LBFGS steps Proposed step size: 0.0000002405 New energy: -10088.7417677874 LBFGS step = 0.000000241 Function value and RMS = -10088.7417677874 0.0000011026 after 29 LBFGS steps Proposed step size: 0.0000020941 New energy: -10088.7417677259 LBFGS step = 0.000002094 Function value and RMS = -10088.7417677259 0.0000014510 after 30 LBFGS steps Proposed step size: 0.0000031151 New energy: -10088.7417676793 LBFGS step = 0.000003115 Function value and RMS = -10088.7417676793 0.0000017929 after 31 LBFGS steps Proposed step size: 0.0000103102 New energy: -10088.7417677380 LBFGS step = 0.000010310 Function value and RMS = -10088.7417677380 0.0000053402 after 32 LBFGS steps Proposed step size: 0.0000011783 New energy: -10088.7417677762 LBFGS step = 0.000001178 Function value and RMS = -10088.7417677762 0.0000013275 after 33 LBFGS steps Proposed step size: 0.0000000931 New energy: -10088.7417677240 LBFGS step = 0.000000093 Function value and RMS = -10088.7417677240 0.0000012071 after 34 LBFGS steps Proposed step size: 0.0000022568 New energy: -10088.7417677166 LBFGS step = 0.000002257 Function value and RMS = -10088.7417677166 0.0000015768 after 35 LBFGS steps Proposed step size: 0.0000048666 New energy: -10088.7417676896 LBFGS step = 0.000004867 Function value and RMS = -10088.7417676896 0.0000042985 after 36 LBFGS steps Proposed step size: 0.0000018768 New energy: -10088.7417677259 LBFGS step = 0.000001877 Function value and RMS = -10088.7417677259 0.0000015794 after 37 LBFGS steps Proposed step size: 0.0000019073 New energy: -10088.7417676905 LBFGS step = 0.000001907 Function value and RMS = -10088.7417676905 0.0000012106 after 38 LBFGS steps Proposed step size: 0.0000028129 New energy: -10088.7417677650 LBFGS step = 0.000002813 Function value and RMS = -10088.7417677650 0.0000014570 after 39 LBFGS steps Proposed step size: 0.0000041375 New energy: -10088.7417677818 LBFGS step = 0.000004138 Function value and RMS = -10088.7417677818 0.0000017492 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0017519841 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000017 Beginning of optimization cycle 245. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.77561 -7.79832 -7.75290 -10088.741771684960 -10088.741771654226 -10088.741767781787 Predicted gradient component = -0.0000153668 Function value and RMS = -7.7983201189 0.0000363820 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0023578202 ,factor on device: 0.0023578202 ,G norm: 0.0023578202 Proposed step size: 0.0002357820 D,D2,D3,E+,E-,E = -7.77002 -7.79832 -7.74173 -10088.741771669127 -10088.741771664470 -10088.741767781787 Predicted gradient component = -0.0000023283 New energy: -7.7983201166 LBFGS step = 0.000000556 Function value and RMS = -7.7983201166 0.0000234623 after 1 LBFGS steps Eigenvalue % change = 0.000000029 Diagonal inverse Hessian elements = 0.0002212209 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798320 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798320 0.000000 0.500000 0.001110 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677622 0.0000017492 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000091696 New energy: -10088.7417676896 LBFGS step = 0.000009170 Function value and RMS = -10088.7417676896 0.0000064565 after 1 LBFGS steps Proposed step size: 0.0000022757 New energy: -10088.7417677091 LBFGS step = 0.000002276 Function value and RMS = -10088.7417677091 0.0000013944 after 2 LBFGS steps Proposed step size: 0.0000004410 New energy: -10088.7417677622 LBFGS step = 0.000000441 Function value and RMS = -10088.7417677622 0.0000011124 after 3 LBFGS steps Proposed step size: 0.0000010500 New energy: -10088.7417676980 LBFGS step = 0.000001050 Function value and RMS = -10088.7417676980 0.0000014621 after 4 LBFGS steps Proposed step size: 0.0000030524 New energy: -10088.7417677129 LBFGS step = 0.000003052 Function value and RMS = -10088.7417677129 0.0000019986 after 5 LBFGS steps Proposed step size: 0.0000080360 New energy: -10088.7417677240 LBFGS step = 0.000008036 Function value and RMS = -10088.7417677240 0.0000035051 after 6 LBFGS steps Proposed step size: 0.0000010436 New energy: -10088.7417677194 LBFGS step = 0.000001044 Function value and RMS = -10088.7417677194 0.0000013542 after 7 LBFGS steps Proposed step size: 0.0000013988 New energy: -10088.7417677445 LBFGS step = 0.000001399 Function value and RMS = -10088.7417677445 0.0000013688 after 8 LBFGS steps Proposed step size: 0.0000025471 New energy: -10088.7417677036 LBFGS step = 0.000002547 Function value and RMS = -10088.7417677036 0.0000017081 after 9 LBFGS steps Proposed step size: 0.0000047690 New energy: -10088.7417677520 LBFGS step = 0.000004769 Function value and RMS = -10088.7417677520 0.0000038386 after 10 LBFGS steps Proposed step size: 0.0000023688 New energy: -10088.7417677324 LBFGS step = 0.000002369 Function value and RMS = -10088.7417677324 0.0000016120 after 11 LBFGS steps Proposed step size: 0.0000010632 New energy: -10088.7417677324 LBFGS step = 0.000001063 Function value and RMS = -10088.7417677324 0.0000012708 after 12 LBFGS steps Proposed step size: 0.0000017378 New energy: -10088.7417678032 LBFGS step = 0.000001738 Function value and RMS = -10088.7417678032 0.0000016261 after 13 LBFGS steps Proposed step size: 0.0000035504 New energy: -10088.7417677343 LBFGS step = 0.000003550 Function value and RMS = -10088.7417677343 0.0000020370 after 14 LBFGS steps Proposed step size: 0.0000075515 New energy: -10088.7417677566 LBFGS step = 0.000007552 Function value and RMS = -10088.7417677566 0.0000040607 after 15 LBFGS steps Proposed step size: 0.0000003987 New energy: -10088.7417677362 LBFGS step = 0.000000399 Function value and RMS = -10088.7417677362 0.0000013731 after 16 LBFGS steps Proposed step size: 0.0000005564 New energy: -10088.7417677501 LBFGS step = 0.000000556 Function value and RMS = -10088.7417677501 0.0000013044 after 17 LBFGS steps Proposed step size: 0.0000019896 New energy: -10088.7417677389 LBFGS step = 0.000001990 Function value and RMS = -10088.7417677389 0.0000016986 after 18 LBFGS steps Proposed step size: 0.0000044429 New energy: -10088.7417676616 LBFGS step = 0.000004443 Function value and RMS = -10088.7417676616 0.0000026364 after 19 LBFGS steps Proposed step size: 0.0000065884 New energy: -10088.7417676980 LBFGS step = 0.000006588 Function value and RMS = -10088.7417676980 0.0000024403 after 20 LBFGS steps Proposed step size: 0.0000012203 New energy: -10088.7417677538 LBFGS step = 0.000001220 Function value and RMS = -10088.7417677538 0.0000013731 after 21 LBFGS steps Proposed step size: 0.0000020839 New energy: -10088.7417677576 LBFGS step = 0.000002084 Function value and RMS = -10088.7417677576 0.0000017209 after 22 LBFGS steps Proposed step size: 0.0000021751 New energy: -10088.7417677213 LBFGS step = 0.000002175 Function value and RMS = -10088.7417677213 0.0000020873 after 23 LBFGS steps Proposed step size: 0.0000059321 New energy: -10088.7417677594 LBFGS step = 0.000005932 Function value and RMS = -10088.7417677594 0.0000021557 after 24 LBFGS steps Proposed step size: 0.0000037028 New energy: -10088.7417677781 LBFGS step = 0.000003703 Function value and RMS = -10088.7417677781 0.0000024928 after 25 LBFGS steps Proposed step size: 0.0000014398 New energy: -10088.7417677520 LBFGS step = 0.000001440 Function value and RMS = -10088.7417677520 0.0000016936 after 26 LBFGS steps Proposed step size: 0.0000017490 New energy: -10088.7417676691 LBFGS step = 0.000001749 Function value and RMS = -10088.7417676691 0.0000016444 after 27 LBFGS steps Proposed step size: 0.0000028322 New energy: -10088.7417677771 LBFGS step = 0.000002832 Function value and RMS = -10088.7417677771 0.0000019578 after 28 LBFGS steps Proposed step size: 0.0000060687 New energy: -10088.7417676905 LBFGS step = 0.000006069 Function value and RMS = -10088.7417676905 0.0000030398 after 29 LBFGS steps Proposed step size: 0.0000013380 New energy: -10088.7417677222 LBFGS step = 0.000001338 Function value and RMS = -10088.7417677222 0.0000015191 after 30 LBFGS steps Proposed step size: 0.0000011471 New energy: -10088.7417677240 LBFGS step = 0.000001147 Function value and RMS = -10088.7417677240 0.0000016030 after 31 LBFGS steps Proposed step size: 0.0000023396 New energy: -10088.7417676989 LBFGS step = 0.000002340 Function value and RMS = -10088.7417676989 0.0000018475 after 32 LBFGS steps Proposed step size: 0.0000050638 New energy: -10088.7417677706 LBFGS step = 0.000005064 Function value and RMS = -10088.7417677706 0.0000041434 after 33 LBFGS steps Proposed step size: 0.0000021593 New energy: -10088.7417677268 LBFGS step = 0.000002159 Function value and RMS = -10088.7417677268 0.0000016260 after 34 LBFGS steps Proposed step size: 0.0000014496 New energy: -10088.7417676905 LBFGS step = 0.000001450 Function value and RMS = -10088.7417676905 0.0000012844 after 35 LBFGS steps Proposed step size: 0.0000024096 New energy: -10088.7417677073 LBFGS step = 0.000002410 Function value and RMS = -10088.7417677073 0.0000016732 after 36 LBFGS steps Proposed step size: 0.0000035715 New energy: -10088.7417677566 LBFGS step = 0.000003571 Function value and RMS = -10088.7417677566 0.0000019860 after 37 LBFGS steps Proposed step size: 0.0000074320 New energy: -10088.7417677622 LBFGS step = 0.000007432 Function value and RMS = -10088.7417677622 0.0000038226 after 38 LBFGS steps Proposed step size: 0.0000003088 New energy: -10088.7417677306 LBFGS step = 0.000000309 Function value and RMS = -10088.7417677306 0.0000013429 after 39 LBFGS steps Proposed step size: 0.0000001217 New energy: -10088.7417677445 LBFGS step = 0.000000122 Function value and RMS = -10088.7417677445 0.0000013859 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0007284443 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000014 Beginning of optimization cycle 246. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.80355 -7.79832 -7.80878 -10088.741771629080 -10088.741771663539 -10088.741767744534 Predicted gradient component = 0.0000172295 Function value and RMS = -7.7983232254 0.0000335099 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0021716904 ,factor on device: 0.0021716904 ,G norm: 0.0021716904 Proposed step size: 0.0002171690 D,D2,D3,E+,E-,E = -7.78399 -7.79832 -7.76966 -10088.741771617904 -10088.741771655157 -10088.741767744534 Predicted gradient component = 0.0000186265 New energy: -7.7983232330 LBFGS step = 0.000000472 Function value and RMS = -7.7983232330 0.0000233387 after 1 LBFGS steps Eigenvalue % change = 0.000000096 Diagonal inverse Hessian elements = 0.0002232598 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798323 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798323 0.000000 0.500000 0.009254 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677324 0.0000013859 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000016991 New energy: -10088.7417677054 LBFGS step = 0.000001699 Function value and RMS = -10088.7417677054 0.0000018076 after 1 LBFGS steps Proposed step size: 0.0000047219 New energy: -10088.7417677343 LBFGS step = 0.000004722 Function value and RMS = -10088.7417677343 0.0000039575 after 2 LBFGS steps Proposed step size: 0.0000028275 New energy: -10088.7417677389 LBFGS step = 0.000002827 Function value and RMS = -10088.7417677389 0.0000017007 after 3 LBFGS steps Proposed step size: 0.0000027278 New energy: -10088.7417677222 LBFGS step = 0.000002728 Function value and RMS = -10088.7417677222 0.0000012645 after 4 LBFGS steps Proposed step size: 0.0000030342 New energy: -10088.7417677213 LBFGS step = 0.000003034 Function value and RMS = -10088.7417677213 0.0000015874 after 5 LBFGS steps Proposed step size: 0.0000039282 New energy: -10088.7417677566 LBFGS step = 0.000003928 Function value and RMS = -10088.7417677566 0.0000020079 after 6 LBFGS steps Proposed step size: 0.0000077213 New energy: -10088.7417677306 LBFGS step = 0.000007721 Function value and RMS = -10088.7417677306 0.0000039517 after 7 LBFGS steps Proposed step size: 0.0000011653 New energy: -10088.7417677566 LBFGS step = 0.000001165 Function value and RMS = -10088.7417677566 0.0000013627 after 8 LBFGS steps Proposed step size: 0.0000006497 New energy: -10088.7417677250 LBFGS step = 0.000000650 Function value and RMS = -10088.7417677250 0.0000013682 after 9 LBFGS steps Proposed step size: 0.0000010774 New energy: -10088.7417677185 LBFGS step = 0.000001077 Function value and RMS = -10088.7417677185 0.0000017425 after 10 LBFGS steps Proposed step size: 0.0000044223 New energy: -10088.7417676644 LBFGS step = 0.000004422 Function value and RMS = -10088.7417676644 0.0000025469 after 11 LBFGS steps Proposed step size: 0.0000078667 New energy: -10088.7417677585 LBFGS step = 0.000007867 Function value and RMS = -10088.7417677585 0.0000026281 after 12 LBFGS steps Proposed step size: 0.0000013835 New energy: -10088.7417677250 LBFGS step = 0.000001384 Function value and RMS = -10088.7417677250 0.0000013019 after 13 LBFGS steps Proposed step size: 0.0000025542 New energy: -10088.7417677706 LBFGS step = 0.000002554 Function value and RMS = -10088.7417677706 0.0000015872 after 14 LBFGS steps Proposed step size: 0.0000026705 New energy: -10088.7417677473 LBFGS step = 0.000002670 Function value and RMS = -10088.7417677473 0.0000019172 after 15 LBFGS steps Proposed step size: 0.0000071660 New energy: -10088.7417676961 LBFGS step = 0.000007166 Function value and RMS = -10088.7417676961 0.0000045392 after 16 LBFGS steps Proposed step size: 0.0000008902 New energy: -10088.7417677287 LBFGS step = 0.000000890 Function value and RMS = -10088.7417677287 0.0000014986 after 17 LBFGS steps Proposed step size: 0.0000001769 New energy: -10088.7417676728 LBFGS step = 0.000000177 Function value and RMS = -10088.7417676728 0.0000012505 after 18 LBFGS steps Proposed step size: 0.0000014146 New energy: -10088.7417677101 LBFGS step = 0.000001415 Function value and RMS = -10088.7417677101 0.0000015935 after 19 LBFGS steps Proposed step size: 0.0000037613 New energy: -10088.7417677473 LBFGS step = 0.000003761 Function value and RMS = -10088.7417677473 0.0000024344 after 20 LBFGS steps Proposed step size: 0.0000048220 New energy: -10088.7417678097 LBFGS step = 0.000004822 Function value and RMS = -10088.7417678097 0.0000017204 after 21 LBFGS steps Proposed step size: 0.0000028498 New energy: -10088.7417677613 LBFGS step = 0.000002850 Function value and RMS = -10088.7417677613 0.0000012946 after 22 LBFGS steps Proposed step size: 0.0000043914 New energy: -10088.7417677138 LBFGS step = 0.000004391 Function value and RMS = -10088.7417677138 0.0000021420 after 23 LBFGS steps Proposed step size: 0.0000016871 New energy: -10088.7417677362 LBFGS step = 0.000001687 Function value and RMS = -10088.7417677362 0.0000019713 after 24 LBFGS steps Proposed step size: 0.0000011179 New energy: -10088.7417677455 LBFGS step = 0.000001118 Function value and RMS = -10088.7417677455 0.0000017238 after 25 LBFGS steps Proposed step size: 0.0000037717 New energy: -10088.7417677380 LBFGS step = 0.000003772 Function value and RMS = -10088.7417677380 0.0000021128 after 26 LBFGS steps Proposed step size: 0.0000036789 New energy: -10088.7417677082 LBFGS step = 0.000003679 Function value and RMS = -10088.7417677082 0.0000029343 after 27 LBFGS steps Proposed step size: 0.0000002432 New energy: -10088.7417677538 LBFGS step = 0.000000243 Function value and RMS = -10088.7417677538 0.0000015594 after 28 LBFGS steps Proposed step size: 0.0000018116 New energy: -10088.7417677073 LBFGS step = 0.000001812 Function value and RMS = -10088.7417677073 0.0000012744 after 29 LBFGS steps Proposed step size: 0.0000026624 New energy: -10088.7417677063 LBFGS step = 0.000002662 Function value and RMS = -10088.7417677063 0.0000015470 after 30 LBFGS steps Proposed step size: 0.0000042774 New energy: -10088.7417677408 LBFGS step = 0.000004277 Function value and RMS = -10088.7417677408 0.0000021519 after 31 LBFGS steps Proposed step size: 0.0000084297 New energy: -10088.7417677473 LBFGS step = 0.000008430 Function value and RMS = -10088.7417677473 0.0000030224 after 32 LBFGS steps Proposed step size: 0.0000008415 New energy: -10088.7417677622 LBFGS step = 0.000000841 Function value and RMS = -10088.7417677622 0.0000012553 after 33 LBFGS steps Proposed step size: 0.0000003705 New energy: -10088.7417678032 LBFGS step = 0.000000370 Function value and RMS = -10088.7417678032 0.0000013981 after 34 LBFGS steps Proposed step size: 0.0000013430 New energy: -10088.7417677417 LBFGS step = 0.000001343 Function value and RMS = -10088.7417677417 0.0000016666 after 35 LBFGS steps Proposed step size: 0.0000056762 New energy: -10088.7417677157 LBFGS step = 0.000005676 Function value and RMS = -10088.7417677157 0.0000051606 after 36 LBFGS steps Proposed step size: 0.0000017724 New energy: -10088.7417677101 LBFGS step = 0.000001772 Function value and RMS = -10088.7417677101 0.0000015755 after 37 LBFGS steps Proposed step size: 0.0000018527 New energy: -10088.7417677604 LBFGS step = 0.000001853 Function value and RMS = -10088.7417677604 0.0000011664 after 38 LBFGS steps Proposed step size: 0.0000036685 New energy: -10088.7417677157 LBFGS step = 0.000003668 Function value and RMS = -10088.7417677157 0.0000015039 after 39 LBFGS steps Proposed step size: 0.0000040316 New energy: -10088.7417677594 LBFGS step = 0.000004032 Function value and RMS = -10088.7417677594 0.0000018055 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0018473856 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000018 Beginning of optimization cycle 247. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.78493 -7.79832 -7.77153 -10088.741771661676 -10088.741771642119 -10088.741767759435 Predicted gradient component = -0.0000097789 Function value and RMS = -7.7983221842 0.0000405688 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0026291558 ,factor on device: 0.0026291558 ,G norm: 0.0026291558 Proposed step size: 0.0002629156 D,D2,D3,E+,E-,E = -7.77934 -7.79832 -7.76035 -10088.741771660745 -10088.741771637462 -10088.741767759435 Predicted gradient component = -0.0000116415 New energy: -7.7983222054 LBFGS step = 0.000000691 Function value and RMS = -7.7983222054 0.0000244104 after 1 LBFGS steps Eigenvalue % change = 0.000000272 Diagonal inverse Hessian elements = 0.0002206883 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798322 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798322 0.000000 0.500000 0.020178 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677594 0.0000018055 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000101911 New energy: -10088.7417677008 LBFGS step = 0.000010191 Function value and RMS = -10088.7417677008 0.0000066373 after 1 LBFGS steps Proposed step size: 0.0000025750 New energy: -10088.7417677240 LBFGS step = 0.000002575 Function value and RMS = -10088.7417677240 0.0000014417 after 2 LBFGS steps Proposed step size: 0.0000007798 New energy: -10088.7417677054 LBFGS step = 0.000000780 Function value and RMS = -10088.7417677054 0.0000011361 after 3 LBFGS steps Proposed step size: 0.0000008048 New energy: -10088.7417676859 LBFGS step = 0.000000805 Function value and RMS = -10088.7417676859 0.0000014548 after 4 LBFGS steps Proposed step size: 0.0000031836 New energy: -10088.7417676924 LBFGS step = 0.000003184 Function value and RMS = -10088.7417676924 0.0000019322 after 5 LBFGS steps Proposed step size: 0.0000088674 New energy: -10088.7417677036 LBFGS step = 0.000008867 Function value and RMS = -10088.7417677036 0.0000042052 after 6 LBFGS steps Proposed step size: 0.0000004172 New energy: -10088.7417678097 LBFGS step = 0.000000417 Function value and RMS = -10088.7417678097 0.0000013368 after 7 LBFGS steps Proposed step size: 0.0000012506 New energy: -10088.7417677650 LBFGS step = 0.000001251 Function value and RMS = -10088.7417677650 0.0000012810 after 8 LBFGS steps Proposed step size: 0.0000029372 New energy: -10088.7417677185 LBFGS step = 0.000002937 Function value and RMS = -10088.7417677185 0.0000016809 after 9 LBFGS steps Proposed step size: 0.0000046427 New energy: -10088.7417676412 LBFGS step = 0.000004643 Function value and RMS = -10088.7417676412 0.0000024399 after 10 LBFGS steps Proposed step size: 0.0000072460 New energy: -10088.7417676952 LBFGS step = 0.000007246 Function value and RMS = -10088.7417676952 0.0000029587 after 11 LBFGS steps Proposed step size: 0.0000009350 New energy: -10088.7417677520 LBFGS step = 0.000000935 Function value and RMS = -10088.7417677520 0.0000012370 after 12 LBFGS steps Proposed step size: 0.0000003433 New energy: -10088.7417677585 LBFGS step = 0.000000343 Function value and RMS = -10088.7417677585 0.0000013404 after 13 LBFGS steps Proposed step size: 0.0000013759 New energy: -10088.7417677473 LBFGS step = 0.000001376 Function value and RMS = -10088.7417677473 0.0000016410 after 14 LBFGS steps Proposed step size: 0.0000048971 New energy: -10088.7417677855 LBFGS step = 0.000004897 Function value and RMS = -10088.7417677855 0.0000036198 after 15 LBFGS steps Proposed step size: 0.0000036433 New energy: -10088.7417677240 LBFGS step = 0.000003643 Function value and RMS = -10088.7417677240 0.0000014780 after 16 LBFGS steps Proposed step size: 0.0000022458 New energy: -10088.7417677613 LBFGS step = 0.000002246 Function value and RMS = -10088.7417677613 0.0000011802 after 17 LBFGS steps Proposed step size: 0.0000035060 New energy: -10088.7417677687 LBFGS step = 0.000003506 Function value and RMS = -10088.7417677687 0.0000016200 after 18 LBFGS steps Proposed step size: 0.0000041229 New energy: -10088.7417677902 LBFGS step = 0.000004123 Function value and RMS = -10088.7417677902 0.0000023108 after 19 LBFGS steps Proposed step size: 0.0000045408 New energy: -10088.7417677538 LBFGS step = 0.000004541 Function value and RMS = -10088.7417677538 0.0000018092 after 20 LBFGS steps Proposed step size: 0.0000021989 New energy: -10088.7417677175 LBFGS step = 0.000002199 Function value and RMS = -10088.7417677175 0.0000014601 after 21 LBFGS steps Proposed step size: 0.0000021142 New energy: -10088.7417676756 LBFGS step = 0.000002114 Function value and RMS = -10088.7417676756 0.0000020855 after 22 LBFGS steps Proposed step size: 0.0000010982 New energy: -10088.7417677222 LBFGS step = 0.000001098 Function value and RMS = -10088.7417677222 0.0000018540 after 23 LBFGS steps Proposed step size: 0.0000025717 New energy: -10088.7417677520 LBFGS step = 0.000002572 Function value and RMS = -10088.7417677520 0.0000017330 after 24 LBFGS steps Proposed step size: 0.0000058750 New energy: -10088.7417677334 LBFGS step = 0.000005875 Function value and RMS = -10088.7417677334 0.0000024741 after 25 LBFGS steps Proposed step size: 0.0000048252 New energy: -10088.7417677594 LBFGS step = 0.000004825 Function value and RMS = -10088.7417677594 0.0000017596 after 26 LBFGS steps Proposed step size: 0.0000015311 New energy: -10088.7417677194 LBFGS step = 0.000001531 Function value and RMS = -10088.7417677194 0.0000015146 after 27 LBFGS steps Proposed step size: 0.0000041403 New energy: -10088.7417677920 LBFGS step = 0.000004140 Function value and RMS = -10088.7417677920 0.0000021195 after 28 LBFGS steps Proposed step size: 0.0000026186 New energy: -10088.7417677389 LBFGS step = 0.000002619 Function value and RMS = -10088.7417677389 0.0000027610 after 29 LBFGS steps Proposed step size: 0.0000000953 New energy: -10088.7417677445 LBFGS step = 0.000000095 Function value and RMS = -10088.7417677445 0.0000016306 after 30 LBFGS steps Proposed step size: 0.0000016013 New energy: -10088.7417677371 LBFGS step = 0.000001601 Function value and RMS = -10088.7417677371 0.0000014023 after 31 LBFGS steps Proposed step size: 0.0000022504 New energy: -10088.7417677138 LBFGS step = 0.000002250 Function value and RMS = -10088.7417677138 0.0000015924 after 32 LBFGS steps Proposed step size: 0.0000060587 New energy: -10088.7417676384 LBFGS step = 0.000006059 Function value and RMS = -10088.7417676384 0.0000023134 after 33 LBFGS steps Proposed step size: 0.0000100828 New energy: -10088.7417677511 LBFGS step = 0.000010083 Function value and RMS = -10088.7417677511 0.0000047914 after 34 LBFGS steps Proposed step size: 0.0000032073 New energy: -10088.7417677315 LBFGS step = 0.000003207 Function value and RMS = -10088.7417677315 0.0000011851 after 35 LBFGS steps Proposed step size: 0.0000002279 New energy: -10088.7417677445 LBFGS step = 0.000000228 Function value and RMS = -10088.7417677445 0.0000010812 after 36 LBFGS steps Proposed step size: 0.0000012560 New energy: -10088.7417676691 LBFGS step = 0.000001256 Function value and RMS = -10088.7417676691 0.0000014862 after 37 LBFGS steps Proposed step size: 0.0000039476 New energy: -10088.7417677399 LBFGS step = 0.000003948 Function value and RMS = -10088.7417677399 0.0000027684 after 38 LBFGS steps Proposed step size: 0.0000047673 New energy: -10088.7417676728 LBFGS step = 0.000004767 Function value and RMS = -10088.7417676728 0.0000016367 after 39 LBFGS steps Proposed step size: 0.0000029964 New energy: -10088.7417676812 LBFGS step = 0.000002996 Function value and RMS = -10088.7417676812 0.0000012113 after 40 LBFGS steps Diagonal inverse Hessian elements = 0.0008236168 Reason for termination: Reached maximum number of iterations True RMS grad = 0.0000012 Beginning of optimization cycle 248. ------------------------------- Lowest eigenvector search (Rayleigh-Ritz): Resetting LBFGS minimizer CUDA LBFGS D,D2,D3,E+,E-,E = -7.81473 -7.79833 -7.83113 -10088.741771576926 -10088.741771600209 -10088.741767681204 Predicted gradient component = 0.0000116415 Function value and RMS = -7.7983252341 0.0000351687 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 First step factor: 0.0022791947 ,factor on device: 0.0022791947 ,G norm: 0.0022791947 Proposed step size: 0.0002279195 D,D2,D3,E+,E-,E = -7.80169 -7.79833 -7.80505 -10088.741771577857 -10088.741771586239 -10088.741767681204 Predicted gradient component = 0.0000041910 New energy: -7.7983252114 LBFGS step = 0.000000519 Function value and RMS = -7.7983252114 0.0000235711 after 1 LBFGS steps Eigenvalue % change = 0.000000291 Diagonal inverse Hessian elements = 0.0002232947 Reason for termination: Convergence achieved Smallest eigenvalue converged in 1 steps value is -7.798325 overlap 1.000000 EF step uphill of magnitude 0.000000 is taken ---------------------------------------------------------------------------------------- Vector Gradient Secder Step Max step Trust ratio ---------------------------------------------------------------------------------------- 1 0.000000 -7.798325 0.000000 0.500000 0.005962 ---------------------------------------------------------------------------------------- Minimization perpendicular to lowest eigenvector: Not resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7417677119 0.0000012113 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 0 Proposed step size: 0.0000049047 New energy: -10088.7417676644 LBFGS step = 0.000004905 Function value and RMS = -10088.7417676644 0.0000019493 after 1 LBFGS steps Proposed step size: 0.0000028906 New energy: -10088.7417676980 LBFGS step = 0.000002891 Function value and RMS = -10088.7417676980 0.0000020768 after 2 LBFGS steps Proposed step size: 0.0000017169 New energy: -10088.7417676430 LBFGS step = 0.000001717 Function value and RMS = -10088.7417676430 0.0000016304 after 3 LBFGS steps Proposed step size: 0.0000035396 New energy: -10088.7417677129 LBFGS step = 0.000003540 Function value and RMS = -10088.7417677129 0.0000025052 after 4 LBFGS steps Proposed step size: 0.0000022457 New energy: -10088.7417677436 LBFGS step = 0.000002246 Function value and RMS = -10088.7417677436 0.0000016607 after 5 LBFGS steps Proposed step size: 0.0000006906 New energy: -10088.7417677166 LBFGS step = 0.000000691 Function value and RMS = -10088.7417677166 0.0000013351 after 6 LBFGS steps Proposed step size: 0.0000055316 New energy: -10088.7417677687 LBFGS step = 0.000005532 Function value and RMS = -10088.7417677687 0.0000019886 after 7 LBFGS steps Proposed step size: 0.0000029695 New energy: -10088.7417676793 LBFGS step = 0.000002969 Function value and RMS = -10088.7417676793 0.0000026481 after 8 LBFGS steps Proposed step size: 0.0000002442 New energy: -10088.7417676868 LBFGS step = 0.000000244 Function value and RMS = -10088.7417676868 0.0000013732 after 9 LBFGS steps Proposed step size: 0.0000008611 New energy: -10088.7417677203 LBFGS step = 0.000000861 Function value and RMS = -10088.7417677203 0.0000009692 after 10 LBFGS steps Diagonal inverse Hessian elements = 0.0004685366 Reason for termination: Convergence achieved True RMS grad = 0.0000010 Reason for termination: Converged to a transition state of Hessian index 1 Resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7558142571 0.1198229670 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 1000 First step factor: 0.1287761052 ,factor on device: 0.1287761052 ,G norm: 7.7654157859 Proposed step size: 0.7765415786 New energy: -10078.1735307546 Function increased from -10088.7558142571 to -10078.1735307546 - reducing step size to 0.0100000000 New energy: -10088.7197441664 Function increased from -10088.7558142571 to -10088.7197441664 - reducing step size to 0.0010000000 New energy: -10088.7624423457 LBFGS step = 0.001000000 Function value and RMS = -10088.7624423457 0.0848427911 after 1 LBFGS steps Proposed step size: 0.0025064619 New energy: -10088.7694183551 LBFGS step = 0.002506462 Function value and RMS = -10088.7694183551 0.0112209132 after 2 LBFGS steps Proposed step size: 0.0003426239 New energy: -10088.7696505710 LBFGS step = 0.000342624 Function value and RMS = -10088.7696505710 0.0108882749 after 3 LBFGS steps Proposed step size: 0.0068897268 New energy: -10088.7729275003 LBFGS step = 0.006889727 Function value and RMS = -10088.7729275003 0.0251603667 after 4 LBFGS steps Proposed step size: 0.0105414843 New energy: -10088.7772446899 LBFGS step = 0.010541484 Function value and RMS = -10088.7772446899 0.0420824015 after 5 LBFGS steps Proposed step size: 0.0487310183 New energy: -10088.7949001994 LBFGS step = 0.048731018 Function value and RMS = -10088.7949001994 0.0846387853 after 6 LBFGS steps Proposed step size: 0.1447834186 New energy: -10088.7768931845 Function increased from -10088.7949001994 to -10088.7768931845 - reducing step size to 0.0100000000 New energy: -10088.7990624905 LBFGS step = 0.010000000 Function value and RMS = -10088.7990624905 0.0931976132 after 7 LBFGS steps Proposed step size: 0.3003017136 New energy: -10088.7947663860 Function increased from -10088.7990624905 to -10088.7947663860 - reducing step size to 0.0100000000 New energy: -10088.8039509375 LBFGS step = 0.010000000 Function value and RMS = -10088.8039509375 0.1013288042 after 8 LBFGS steps Proposed step size: 0.4615921325 New energy: -10088.7993102735 Function increased from -10088.8039509375 to -10088.7993102735 - reducing step size to 0.0100000000 New energy: -10088.8092785217 LBFGS step = 0.010000000 Function value and RMS = -10088.8092785217 0.1099102341 after 9 LBFGS steps Proposed step size: 0.3378906896 New energy: -10088.8005297007 Function increased from -10088.8092785217 to -10088.8005297007 - reducing step size to 0.0100000000 New energy: -10088.8149638651 LBFGS step = 0.010000000 Function value and RMS = -10088.8149638651 0.1192828986 after 10 LBFGS steps Proposed step size: 0.2293141091 New energy: -10088.8008449506 Function increased from -10088.8149638651 to -10088.8008449506 - reducing step size to 0.0100000000 New energy: -10088.8210206451 LBFGS step = 0.010000000 Function value and RMS = -10088.8210206451 0.1295546868 after 11 LBFGS steps Proposed step size: 0.1649241057 New energy: -10088.8013840606 Function increased from -10088.8210206451 to -10088.8013840606 - reducing step size to 0.0100000000 New energy: -10088.8275204329 LBFGS step = 0.010000000 Function value and RMS = -10088.8275204329 0.1407339783 after 12 LBFGS steps Proposed step size: 0.1265142476 New energy: -10088.8029983342 Function increased from -10088.8275204329 to -10088.8029983342 - reducing step size to 0.0100000000 New energy: -10088.8345875228 LBFGS step = 0.010000000 Function value and RMS = -10088.8345875228 0.1527669180 after 13 LBFGS steps Proposed step size: 0.1026090511 New energy: -10088.8065294344 Function increased from -10088.8345875228 to -10088.8065294344 - reducing step size to 0.0100000000 New energy: -10088.8424003357 LBFGS step = 0.010000000 Function value and RMS = -10088.8424003357 0.1655378991 after 14 LBFGS steps Proposed step size: 0.0872646702 New energy: -10088.8393325238 Function increased from -10088.8424003357 to -10088.8393325238 - reducing step size to 0.0087264670 New energy: -10088.8501371983 LBFGS step = 0.008726467 Function value and RMS = -10088.8501371983 0.1769559065 after 15 LBFGS steps Proposed step size: 0.0805445422 New energy: -10088.8623903850 LBFGS step = 0.080544542 Function value and RMS = -10088.8623903850 0.3866687215 after 16 LBFGS steps Proposed step size: 0.0465463360 New energy: -10088.8981510084 LBFGS step = 0.046546336 Function value and RMS = -10088.8981510084 0.2255709712 after 17 LBFGS steps Proposed step size: 0.0059318233 New energy: -10088.9187384797 LBFGS step = 0.005931823 Function value and RMS = -10088.9187384797 0.2056672217 after 18 LBFGS steps Proposed step size: 0.0375178867 New energy: -10088.9860168006 LBFGS step = 0.037517887 Function value and RMS = -10088.9860168006 0.2369371436 after 19 LBFGS steps Proposed step size: 0.0363930863 New energy: -10089.0389050702 LBFGS step = 0.036393086 Function value and RMS = -10089.0389050702 0.2522866764 after 20 LBFGS steps Proposed step size: 0.0501707002 New energy: -10089.0893930094 LBFGS step = 0.050170700 Function value and RMS = -10089.0893930094 0.2645331481 after 21 LBFGS steps Proposed step size: 0.0290776009 New energy: -10089.1580489827 LBFGS step = 0.029077601 Function value and RMS = -10089.1580489827 0.1512804629 after 22 LBFGS steps Proposed step size: 0.0344396720 New energy: -10089.2075859644 LBFGS step = 0.034439672 Function value and RMS = -10089.2075859644 0.1757683921 after 23 LBFGS steps Proposed step size: 0.0361590353 New energy: -10089.2650604872 LBFGS step = 0.036159035 Function value and RMS = -10089.2650604872 0.1437168263 after 24 LBFGS steps Proposed step size: 0.0878372393 New energy: -10089.2863652157 LBFGS step = 0.087837239 Function value and RMS = -10089.2863652157 0.2844246155 after 25 LBFGS steps Proposed step size: 0.0351468786 New energy: -10089.3486760147 LBFGS step = 0.035146879 Function value and RMS = -10089.3486760147 0.1186477620 after 26 LBFGS steps Proposed step size: 0.0205184473 New energy: -10089.3843056075 LBFGS step = 0.020518447 Function value and RMS = -10089.3843056075 0.0622321365 after 27 LBFGS steps Proposed step size: 0.0681864653 New energy: -10089.4273984507 LBFGS step = 0.068186465 Function value and RMS = -10089.4273984507 0.1027617467 after 28 LBFGS steps Proposed step size: 0.0263818475 New energy: -10089.4556958098 LBFGS step = 0.026381847 Function value and RMS = -10089.4556958098 0.0834670529 after 29 LBFGS steps Proposed step size: 0.0259072530 New energy: -10089.4712620908 LBFGS step = 0.025907253 Function value and RMS = -10089.4712620908 0.0709978162 after 30 LBFGS steps Proposed step size: 0.0146471636 New energy: -10089.4812842356 LBFGS step = 0.014647164 Function value and RMS = -10089.4812842356 0.0602808646 after 31 LBFGS steps Proposed step size: 0.0332958077 New energy: -10089.4968908308 LBFGS step = 0.033295808 Function value and RMS = -10089.4968908308 0.0607615992 after 32 LBFGS steps Proposed step size: 0.0411929856 New energy: -10089.5165685648 LBFGS step = 0.041192986 Function value and RMS = -10089.5165685648 0.1078183086 after 33 LBFGS steps Proposed step size: 0.0535328720 New energy: -10089.5271795141 LBFGS step = 0.053532872 Function value and RMS = -10089.5271795141 0.0655568795 after 34 LBFGS steps Proposed step size: 0.0237455648 New energy: -10089.5229928764 Function increased from -10089.5271795141 to -10089.5229928764 - reducing step size to 0.0023745565 New energy: -10089.5302788569 LBFGS step = 0.002374556 Function value and RMS = -10089.5302788569 0.0575710688 after 35 LBFGS steps Proposed step size: 0.0149703334 New energy: -10089.5438516969 LBFGS step = 0.014970333 Function value and RMS = -10089.5438516969 0.0532416516 after 36 LBFGS steps Proposed step size: 0.0093553027 New energy: -10089.5517664533 LBFGS step = 0.009355303 Function value and RMS = -10089.5517664533 0.0621110322 after 37 LBFGS steps Proposed step size: 0.0225629015 New energy: -10089.5618954422 LBFGS step = 0.022562901 Function value and RMS = -10089.5618954422 0.0963814933 after 38 LBFGS steps Proposed step size: 0.0075367419 New energy: -10089.5703134043 LBFGS step = 0.007536742 Function value and RMS = -10089.5703134043 0.0511287911 after 39 LBFGS steps Proposed step size: 0.0071321207 New energy: -10089.5742551386 LBFGS step = 0.007132121 Function value and RMS = -10089.5742551386 0.0334966380 after 40 LBFGS steps Proposed step size: 0.0132883357 New energy: -10089.5788384397 LBFGS step = 0.013288336 Function value and RMS = -10089.5788384397 0.0425364071 after 41 LBFGS steps Proposed step size: 0.0103639108 New energy: -10089.5838706559 LBFGS step = 0.010363911 Function value and RMS = -10089.5838706559 0.0533298890 after 42 LBFGS steps Proposed step size: 0.0222674502 New energy: -10089.5897509763 LBFGS step = 0.022267450 Function value and RMS = -10089.5897509763 0.0718388733 after 43 LBFGS steps Proposed step size: 0.0099442114 New energy: -10089.5951918419 LBFGS step = 0.009944211 Function value and RMS = -10089.5951918419 0.0394763323 after 44 LBFGS steps Proposed step size: 0.0028259922 New energy: -10089.5979044121 LBFGS step = 0.002825992 Function value and RMS = -10089.5979044121 0.0291163316 after 45 LBFGS steps Proposed step size: 0.0134397046 New energy: -10089.6022460861 LBFGS step = 0.013439705 Function value and RMS = -10089.6022460861 0.0346079947 after 46 LBFGS steps Proposed step size: 0.0188177853 New energy: -10089.6069349190 LBFGS step = 0.018817785 Function value and RMS = -10089.6069349190 0.0444178029 after 47 LBFGS steps Proposed step size: 0.0274864373 New energy: -10089.6125427140 LBFGS step = 0.027486437 Function value and RMS = -10089.6125427140 0.0476366747 after 48 LBFGS steps Proposed step size: 0.0137559357 New energy: -10089.6174083613 LBFGS step = 0.013755936 Function value and RMS = -10089.6174083613 0.0382532624 after 49 LBFGS steps Proposed step size: 0.0109521614 New energy: -10089.6229565255 LBFGS step = 0.010952161 Function value and RMS = -10089.6229565255 0.0384974905 after 50 LBFGS steps Proposed step size: 0.0129549569 New energy: -10089.6278609838 LBFGS step = 0.012954957 Function value and RMS = -10089.6278609838 0.0442361759 after 51 LBFGS steps Proposed step size: 0.0102680268 New energy: -10089.6319732703 LBFGS step = 0.010268027 Function value and RMS = -10089.6319732703 0.0345556891 after 52 LBFGS steps Proposed step size: 0.0052595281 New energy: -10089.6345842201 LBFGS step = 0.005259528 Function value and RMS = -10089.6345842201 0.0252842102 after 53 LBFGS steps Proposed step size: 0.0057916545 New energy: -10089.6366847409 LBFGS step = 0.005791654 Function value and RMS = -10089.6366847409 0.0242208172 after 54 LBFGS steps Proposed step size: 0.0085289930 New energy: -10089.6392170088 LBFGS step = 0.008528993 Function value and RMS = -10089.6392170088 0.0279201246 after 55 LBFGS steps Proposed step size: 0.0139599352 New energy: -10089.6422959976 LBFGS step = 0.013959935 Function value and RMS = -10089.6422959976 0.0354317574 after 56 LBFGS steps Proposed step size: 0.0090872668 New energy: -10089.6449601091 LBFGS step = 0.009087267 Function value and RMS = -10089.6449601091 0.0321153005 after 57 LBFGS steps Proposed step size: 0.0060508895 New energy: -10089.6472711526 LBFGS step = 0.006050890 Function value and RMS = -10089.6472711526 0.0270517874 after 58 LBFGS steps Proposed step size: 0.0089380760 New energy: -10089.6508851238 LBFGS step = 0.008938076 Function value and RMS = -10089.6508851238 0.0307043259 after 59 LBFGS steps Proposed step size: 0.0196787458 New energy: -10089.6549959537 LBFGS step = 0.019678746 Function value and RMS = -10089.6549959537 0.0412661859 after 60 LBFGS steps Proposed step size: 0.0194394191 New energy: -10089.6596998060 LBFGS step = 0.019439419 Function value and RMS = -10089.6596998060 0.0369129401 after 61 LBFGS steps Proposed step size: 0.0241338905 New energy: -10089.6641834555 LBFGS step = 0.024133890 Function value and RMS = -10089.6641834555 0.0348130566 after 62 LBFGS steps Proposed step size: 0.0119586955 New energy: -10089.6671760371 LBFGS step = 0.011958695 Function value and RMS = -10089.6671760371 0.0314062517 after 63 LBFGS steps Proposed step size: 0.0088927291 New energy: -10089.6700157207 LBFGS step = 0.008892729 Function value and RMS = -10089.6700157207 0.0262910300 after 64 LBFGS steps Proposed step size: 0.0153474437 New energy: -10089.6723196777 LBFGS step = 0.015347444 Function value and RMS = -10089.6723196777 0.0519319615 after 65 LBFGS steps Proposed step size: 0.0054925688 New energy: -10089.6749404510 LBFGS step = 0.005492569 Function value and RMS = -10089.6749404510 0.0226699841 after 66 LBFGS steps Proposed step size: 0.0031272701 New energy: -10089.6763245789 LBFGS step = 0.003127270 Function value and RMS = -10089.6763245789 0.0214898582 after 67 LBFGS steps Proposed step size: 0.0109919949 New energy: -10089.6791580552 LBFGS step = 0.010991995 Function value and RMS = -10089.6791580552 0.0272808655 after 68 LBFGS steps Proposed step size: 0.0179928436 New energy: -10089.6794980140 LBFGS step = 0.017992844 Function value and RMS = -10089.6794980140 0.0680140297 after 69 LBFGS steps Proposed step size: 0.0020596540 New energy: -10089.6827092264 LBFGS step = 0.002059654 Function value and RMS = -10089.6827092264 0.0229516383 after 70 LBFGS steps Proposed step size: 0.0037440695 New energy: -10089.6839664588 LBFGS step = 0.003744070 Function value and RMS = -10089.6839664588 0.0168490503 after 71 LBFGS steps Proposed step size: 0.0084839240 New energy: -10089.6857612319 LBFGS step = 0.008483924 Function value and RMS = -10089.6857612319 0.0243395785 after 72 LBFGS steps Proposed step size: 0.0135659576 New energy: -10089.6886755526 LBFGS step = 0.013565958 Function value and RMS = -10089.6886755526 0.0310914672 after 73 LBFGS steps Proposed step size: 0.0360792246 New energy: -10089.6886646990 LBFGS step = 0.036079225 Function value and RMS = -10089.6886646990 0.1006012543 after 74 LBFGS steps Proposed step size: 0.0034388146 New energy: -10089.6953623137 LBFGS step = 0.003438815 Function value and RMS = -10089.6953623137 0.0278334370 after 75 LBFGS steps Proposed step size: 0.0024156637 New energy: -10089.6971245436 LBFGS step = 0.002415664 Function value and RMS = -10089.6971245436 0.0186072587 after 76 LBFGS steps Proposed step size: 0.0092751598 New energy: -10089.6993360519 LBFGS step = 0.009275160 Function value and RMS = -10089.6993360519 0.0246707687 after 77 LBFGS steps Proposed step size: 0.0140063028 New energy: -10089.7020502724 LBFGS step = 0.014006303 Function value and RMS = -10089.7020502724 0.0295958745 after 78 LBFGS steps Proposed step size: 0.0434957098 New energy: -10089.7022705730 LBFGS step = 0.043495710 Function value and RMS = -10089.7022705730 0.0902412238 after 79 LBFGS steps Proposed step size: 0.0035399501 New energy: -10089.7083165031 LBFGS step = 0.003539950 Function value and RMS = -10089.7083165031 0.0249540065 after 80 LBFGS steps Proposed step size: 0.0029864694 New energy: -10089.7096656114 LBFGS step = 0.002986469 Function value and RMS = -10089.7096656114 0.0183497532 after 81 LBFGS steps Proposed step size: 0.0116531103 New energy: -10089.7116664732 LBFGS step = 0.011653110 Function value and RMS = -10089.7116664732 0.0201456896 after 82 LBFGS steps Proposed step size: 0.0161869017 New energy: -10089.7135983091 LBFGS step = 0.016186902 Function value and RMS = -10089.7135983091 0.0358383803 after 83 LBFGS steps Proposed step size: 0.0174545197 New energy: -10089.7158642057 LBFGS step = 0.017454520 Function value and RMS = -10089.7158642057 0.0209128964 after 84 LBFGS steps Proposed step size: 0.0088659015 New energy: -10089.7175734136 LBFGS step = 0.008865901 Function value and RMS = -10089.7175734136 0.0178589453 after 85 LBFGS steps Proposed step size: 0.0144767000 New energy: -10089.7196813663 LBFGS step = 0.014476700 Function value and RMS = -10089.7196813663 0.0356398738 after 86 LBFGS steps Proposed step size: 0.0112663570 New energy: -10089.7217576988 LBFGS step = 0.011266357 Function value and RMS = -10089.7217576988 0.0310022081 after 87 LBFGS steps Proposed step size: 0.0081489885 New energy: -10089.7239528596 LBFGS step = 0.008148988 Function value and RMS = -10089.7239528596 0.0277084937 after 88 LBFGS steps Proposed step size: 0.0304032192 New energy: -10089.7279857611 LBFGS step = 0.030403219 Function value and RMS = -10089.7279857611 0.0486673327 after 89 LBFGS steps Proposed step size: 0.0208232940 New energy: -10089.7300136890 LBFGS step = 0.020823294 Function value and RMS = -10089.7300136890 0.0434734241 after 90 LBFGS steps Proposed step size: 0.0026206514 New energy: -10089.7316840459 LBFGS step = 0.002620651 Function value and RMS = -10089.7316840459 0.0248496258 after 91 LBFGS steps Proposed step size: 0.0068841196 New energy: -10089.7339500273 LBFGS step = 0.006884120 Function value and RMS = -10089.7339500273 0.0190328425 after 92 LBFGS steps Proposed step size: 0.0136204312 New energy: -10089.7357196985 LBFGS step = 0.013620431 Function value and RMS = -10089.7357196985 0.0227607701 after 93 LBFGS steps Proposed step size: 0.0234013601 New energy: -10089.7370884288 LBFGS step = 0.023401360 Function value and RMS = -10089.7370884288 0.0540644160 after 94 LBFGS steps Proposed step size: 0.0128763977 New energy: -10089.7394516459 LBFGS step = 0.012876398 Function value and RMS = -10089.7394516459 0.0215256466 after 95 LBFGS steps Proposed step size: 0.0078655967 New energy: -10089.7409018399 LBFGS step = 0.007865597 Function value and RMS = -10089.7409018399 0.0174578474 after 96 LBFGS steps Proposed step size: 0.0105630279 New energy: -10089.7425992545 LBFGS step = 0.010563028 Function value and RMS = -10089.7425992545 0.0235873647 after 97 LBFGS steps Proposed step size: 0.0151608840 New energy: -10089.7449888168 LBFGS step = 0.015160884 Function value and RMS = -10089.7449888168 0.0276755329 after 98 LBFGS steps Proposed step size: 0.0296086144 New energy: -10089.7448142534 Function increased from -10089.7449888168 to -10089.7448142534 - reducing step size to 0.0029608614 New energy: -10089.7455844730 LBFGS step = 0.002960861 Function value and RMS = -10089.7455844730 0.0242289907 after 99 LBFGS steps Proposed step size: 0.0198055770 New energy: -10089.7484249193 LBFGS step = 0.019805577 Function value and RMS = -10089.7484249193 0.0189069143 after 100 LBFGS steps Proposed step size: 0.0107440126 New energy: -10089.7502945624 LBFGS step = 0.010744013 Function value and RMS = -10089.7502945624 0.0238996435 after 101 LBFGS steps Proposed step size: 0.0209007776 New energy: -10089.7528725779 LBFGS step = 0.020900778 Function value and RMS = -10089.7528725779 0.0251595068 after 102 LBFGS steps Proposed step size: 0.0052660057 New energy: -10089.7544456609 LBFGS step = 0.005266006 Function value and RMS = -10089.7544456609 0.0215935312 after 103 LBFGS steps Proposed step size: 0.0037960506 New energy: -10089.7556295721 LBFGS step = 0.003796051 Function value and RMS = -10089.7556295721 0.0181130149 after 104 LBFGS steps Proposed step size: 0.0085164573 New energy: -10089.7568734316 LBFGS step = 0.008516457 Function value and RMS = -10089.7568734316 0.0236762288 after 105 LBFGS steps Proposed step size: 0.0088873784 New energy: -10089.7580088340 LBFGS step = 0.008887378 Function value and RMS = -10089.7580088340 0.0204934048 after 106 LBFGS steps Proposed step size: 0.0105826192 New energy: -10089.7592348047 LBFGS step = 0.010582619 Function value and RMS = -10089.7592348047 0.0185671451 after 107 LBFGS steps Proposed step size: 0.0138537634 New energy: -10089.7607037341 LBFGS step = 0.013853763 Function value and RMS = -10089.7607037341 0.0251216001 after 108 LBFGS steps Proposed step size: 0.0138029250 New energy: -10089.7624373250 LBFGS step = 0.013802925 Function value and RMS = -10089.7624373250 0.0250304266 after 109 LBFGS steps Proposed step size: 0.0108309380 New energy: -10089.7643102007 LBFGS step = 0.010830938 Function value and RMS = -10089.7643102007 0.0234882962 after 110 LBFGS steps Proposed step size: 0.0153085689 New energy: -10089.7658705944 LBFGS step = 0.015308569 Function value and RMS = -10089.7658705944 0.0327880550 after 111 LBFGS steps Proposed step size: 0.0060380786 New energy: -10089.7672185516 LBFGS step = 0.006038079 Function value and RMS = -10089.7672185516 0.0181224117 after 112 LBFGS steps Proposed step size: 0.0035862211 New energy: -10089.7681893352 LBFGS step = 0.003586221 Function value and RMS = -10089.7681893352 0.0189363776 after 113 LBFGS steps Proposed step size: 0.0145785971 New energy: -10089.7701804070 LBFGS step = 0.014578597 Function value and RMS = -10089.7701804070 0.0236549725 after 114 LBFGS steps Proposed step size: 0.0205821955 New energy: -10089.7713125283 LBFGS step = 0.020582195 Function value and RMS = -10089.7713125283 0.0518109743 after 115 LBFGS steps Proposed step size: 0.0095321798 New energy: -10089.7734822845 LBFGS step = 0.009532180 Function value and RMS = -10089.7734822845 0.0241856002 after 116 LBFGS steps Proposed step size: 0.0109460653 New energy: -10089.7751724226 LBFGS step = 0.010946065 Function value and RMS = -10089.7751724226 0.0168739404 after 117 LBFGS steps Proposed step size: 0.0108435484 New energy: -10089.7764914194 LBFGS step = 0.010843548 Function value and RMS = -10089.7764914194 0.0207091654 after 118 LBFGS steps Proposed step size: 0.0162750166 New energy: -10089.7783604553 LBFGS step = 0.016275017 Function value and RMS = -10089.7783604553 0.0282538424 after 119 LBFGS steps Proposed step size: 0.0237565784 New energy: -10089.7796095544 LBFGS step = 0.023756578 Function value and RMS = -10089.7796095544 0.0295953551 after 120 LBFGS steps Proposed step size: 0.0033935163 New energy: -10089.7808016092 LBFGS step = 0.003393516 Function value and RMS = -10089.7808016092 0.0140956496 after 121 LBFGS steps Proposed step size: 0.0023555585 New energy: -10089.7816199474 LBFGS step = 0.002355559 Function value and RMS = -10089.7816199474 0.0161594717 after 122 LBFGS steps Proposed step size: 0.0080230196 New energy: -10089.7827534219 LBFGS step = 0.008023020 Function value and RMS = -10089.7827534219 0.0221839846 after 123 LBFGS steps Proposed step size: 0.0232754326 New energy: -10089.7841610014 LBFGS step = 0.023275433 Function value and RMS = -10089.7841610014 0.0368432898 after 124 LBFGS steps Proposed step size: 0.0129298958 New energy: -10089.7857277831 LBFGS step = 0.012929896 Function value and RMS = -10089.7857277831 0.0175370127 after 125 LBFGS steps Proposed step size: 0.0114751308 New energy: -10089.7867083894 LBFGS step = 0.011475131 Function value and RMS = -10089.7867083894 0.0163666623 after 126 LBFGS steps Proposed step size: 0.0118827237 New energy: -10089.7877158057 LBFGS step = 0.011882724 Function value and RMS = -10089.7877158057 0.0203012337 after 127 LBFGS steps Proposed step size: 0.0214053478 New energy: -10089.7890017498 LBFGS step = 0.021405348 Function value and RMS = -10089.7890017498 0.0334738406 after 128 LBFGS steps Proposed step size: 0.0072993247 New energy: -10089.7903489051 LBFGS step = 0.007299325 Function value and RMS = -10089.7903489051 0.0177094586 after 129 LBFGS steps Proposed step size: 0.0035289214 New energy: -10089.7912700446 LBFGS step = 0.003528921 Function value and RMS = -10089.7912700446 0.0137482597 after 130 LBFGS steps Proposed step size: 0.0041506697 New energy: -10089.7920123423 LBFGS step = 0.004150670 Function value and RMS = -10089.7920123423 0.0165411450 after 131 LBFGS steps Proposed step size: 0.0094107494 New energy: -10089.7928552730 LBFGS step = 0.009410749 Function value and RMS = -10089.7928552730 0.0234530583 after 132 LBFGS steps Proposed step size: 0.0075085556 New energy: -10089.7937309276 LBFGS step = 0.007508556 Function value and RMS = -10089.7937309276 0.0144820472 after 133 LBFGS steps Proposed step size: 0.0108373398 New energy: -10089.7945905840 LBFGS step = 0.010837340 Function value and RMS = -10089.7945905840 0.0133267426 after 134 LBFGS steps Proposed step size: 0.0078491672 New energy: -10089.7951993598 LBFGS step = 0.007849167 Function value and RMS = -10089.7951993598 0.0172115847 after 135 LBFGS steps Proposed step size: 0.0095250237 New energy: -10089.7959792530 LBFGS step = 0.009525024 Function value and RMS = -10089.7959792530 0.0144939399 after 136 LBFGS steps Proposed step size: 0.0049824648 New energy: -10089.7966330117 LBFGS step = 0.004982465 Function value and RMS = -10089.7966330117 0.0145359212 after 137 LBFGS steps Proposed step size: 0.0049215054 New energy: -10089.7972869612 LBFGS step = 0.004921505 Function value and RMS = -10089.7972869612 0.0147578645 after 138 LBFGS steps Proposed step size: 0.0023767140 New energy: -10089.7978428435 LBFGS step = 0.002376714 Function value and RMS = -10089.7978428435 0.0128621534 after 139 LBFGS steps Proposed step size: 0.0085981398 New energy: -10089.7987992680 LBFGS step = 0.008598140 Function value and RMS = -10089.7987992680 0.0159889343 after 140 LBFGS steps Proposed step size: 0.0112256455 New energy: -10089.7992370781 LBFGS step = 0.011225645 Function value and RMS = -10089.7992370781 0.0273343375 after 141 LBFGS steps Proposed step size: 0.0027255473 New energy: -10089.7998758880 LBFGS step = 0.002725547 Function value and RMS = -10089.7998758880 0.0126478755 after 142 LBFGS steps Proposed step size: 0.0044608491 New energy: -10089.8003384843 LBFGS step = 0.004460849 Function value and RMS = -10089.8003384843 0.0102708772 after 143 LBFGS steps Proposed step size: 0.0052950658 New energy: -10089.8008236578 LBFGS step = 0.005295066 Function value and RMS = -10089.8008236578 0.0124870743 after 144 LBFGS steps Proposed step size: 0.0084493761 New energy: -10089.8015028201 LBFGS step = 0.008449376 Function value and RMS = -10089.8015028201 0.0214349537 after 145 LBFGS steps Proposed step size: 0.0087250467 New energy: -10089.8021871429 LBFGS step = 0.008725047 Function value and RMS = -10089.8021871429 0.0133151547 after 146 LBFGS steps Proposed step size: 0.0019558646 New energy: -10089.8026611321 LBFGS step = 0.001955865 Function value and RMS = -10089.8026611321 0.0102035571 after 147 LBFGS steps Proposed step size: 0.0050389661 New energy: -10089.8034309512 LBFGS step = 0.005038966 Function value and RMS = -10089.8034309512 0.0168675486 after 148 LBFGS steps Proposed step size: 0.0065500434 New energy: -10089.8038864974 LBFGS step = 0.006550043 Function value and RMS = -10089.8038864974 0.0209820381 after 149 LBFGS steps Proposed step size: 0.0038324925 New energy: -10089.8043590002 LBFGS step = 0.003832492 Function value and RMS = -10089.8043590002 0.0137132212 after 150 LBFGS steps Proposed step size: 0.0106560369 New energy: -10089.8050969681 LBFGS step = 0.010656037 Function value and RMS = -10089.8050969681 0.0111018048 after 151 LBFGS steps Proposed step size: 0.0049387757 New energy: -10089.8054539943 LBFGS step = 0.004938776 Function value and RMS = -10089.8054539943 0.0128614384 after 152 LBFGS steps Proposed step size: 0.0108067225 New energy: -10089.8062179573 LBFGS step = 0.010806723 Function value and RMS = -10089.8062179573 0.0133689154 after 153 LBFGS steps Proposed step size: 0.0083988647 New energy: -10089.8064834308 LBFGS step = 0.008398865 Function value and RMS = -10089.8064834308 0.0315688622 after 154 LBFGS steps Proposed step size: 0.0014298440 New energy: -10089.8071806617 LBFGS step = 0.001429844 Function value and RMS = -10089.8071806617 0.0133234845 after 155 LBFGS steps Proposed step size: 0.0015606451 New energy: -10089.8076402219 LBFGS step = 0.001560645 Function value and RMS = -10089.8076402219 0.0096203445 after 156 LBFGS steps Proposed step size: 0.0046642810 New energy: -10089.8081263499 LBFGS step = 0.004664281 Function value and RMS = -10089.8081263499 0.0121264955 after 157 LBFGS steps Proposed step size: 0.0095181407 New energy: -10089.8088892596 LBFGS step = 0.009518141 Function value and RMS = -10089.8088892596 0.0129340522 after 158 LBFGS steps Proposed step size: 0.0219991100 New energy: -10089.8076530704 Function increased from -10089.8088892596 to -10089.8076530704 - reducing step size to 0.0021999110 New energy: -10089.8090761891 LBFGS step = 0.002199911 Function value and RMS = -10089.8090761891 0.0127576988 after 159 LBFGS steps Proposed step size: 0.0164775547 New energy: -10089.8099875553 LBFGS step = 0.016477555 Function value and RMS = -10089.8099875553 0.0118753456 after 160 LBFGS steps Proposed step size: 0.0110284331 New energy: -10089.8108532233 LBFGS step = 0.011028433 Function value and RMS = -10089.8108532233 0.0113882716 after 161 LBFGS steps Proposed step size: 0.0219268836 New energy: -10089.8112056982 LBFGS step = 0.021926884 Function value and RMS = -10089.8112056982 0.0343893048 after 162 LBFGS steps Proposed step size: 0.0036413499 New energy: -10089.8121746136 LBFGS step = 0.003641350 Function value and RMS = -10089.8121746136 0.0097215110 after 163 LBFGS steps Proposed step size: 0.0028451563 New energy: -10089.8123601852 LBFGS step = 0.002845156 Function value and RMS = -10089.8123601852 0.0082539067 after 164 LBFGS steps Proposed step size: 0.0025258702 New energy: -10089.8128719470 LBFGS step = 0.002525870 Function value and RMS = -10089.8128719470 0.0129321016 after 165 LBFGS steps Proposed step size: 0.0121625473 New energy: -10089.8131777281 LBFGS step = 0.012162547 Function value and RMS = -10089.8131777281 0.0214066570 after 166 LBFGS steps Proposed step size: 0.0033320450 New energy: -10089.8135837736 LBFGS step = 0.003332045 Function value and RMS = -10089.8135837736 0.0089764826 after 167 LBFGS steps Proposed step size: 0.0074695915 New energy: -10089.8138279151 LBFGS step = 0.007469591 Function value and RMS = -10089.8138279151 0.0071329632 after 168 LBFGS steps Proposed step size: 0.0062667884 New energy: -10089.8140666820 LBFGS step = 0.006266788 Function value and RMS = -10089.8140666820 0.0080404461 after 169 LBFGS steps Proposed step size: 0.0108750022 New energy: -10089.8143362468 LBFGS step = 0.010875002 Function value and RMS = -10089.8143362468 0.0230428256 after 170 LBFGS steps Proposed step size: 0.0042987229 New energy: -10089.8147880742 LBFGS step = 0.004298723 Function value and RMS = -10089.8147880742 0.0085894488 after 171 LBFGS steps Proposed step size: 0.0020111383 New energy: -10089.8150049662 LBFGS step = 0.002011138 Function value and RMS = -10089.8150049662 0.0070095986 after 172 LBFGS steps Proposed step size: 0.0023770264 New energy: -10089.8153234646 LBFGS step = 0.002377026 Function value and RMS = -10089.8153234646 0.0088161770 after 173 LBFGS steps Proposed step size: 0.0071465866 New energy: -10089.8156823637 LBFGS step = 0.007146587 Function value and RMS = -10089.8156823637 0.0189912925 after 174 LBFGS steps Proposed step size: 0.0067530518 New energy: -10089.8161916230 LBFGS step = 0.006753052 Function value and RMS = -10089.8161916230 0.0114914768 after 175 LBFGS steps Proposed step size: 0.0106742011 New energy: -10089.8167098574 LBFGS step = 0.010674201 Function value and RMS = -10089.8167098574 0.0089122942 after 176 LBFGS steps Proposed step size: 0.0123076907 New energy: -10089.8170801541 LBFGS step = 0.012307691 Function value and RMS = -10089.8170801541 0.0157550716 after 177 LBFGS steps Proposed step size: 0.0067829627 New energy: -10089.8174801376 LBFGS step = 0.006782963 Function value and RMS = -10089.8174801376 0.0107674672 after 178 LBFGS steps Proposed step size: 0.0045992908 New energy: -10089.8179191835 LBFGS step = 0.004599291 Function value and RMS = -10089.8179191835 0.0103374065 after 179 LBFGS steps Proposed step size: 0.0083464089 New energy: -10089.8185023870 LBFGS step = 0.008346409 Function value and RMS = -10089.8185023870 0.0149890234 after 180 LBFGS steps Proposed step size: 0.0094327023 New energy: -10089.8188669607 LBFGS step = 0.009432702 Function value and RMS = -10089.8188669607 0.0199718204 after 181 LBFGS steps Proposed step size: 0.0016863082 New energy: -10089.8193083005 LBFGS step = 0.001686308 Function value and RMS = -10089.8193083005 0.0105105595 after 182 LBFGS steps Proposed step size: 0.0058753422 New energy: -10089.8197924765 LBFGS step = 0.005875342 Function value and RMS = -10089.8197924765 0.0104028617 after 183 LBFGS steps Proposed step size: 0.0075708169 New energy: -10089.8201600676 LBFGS step = 0.007570817 Function value and RMS = -10089.8201600676 0.0115617754 after 184 LBFGS steps Proposed step size: 0.0167616660 New energy: -10089.8205463318 LBFGS step = 0.016761666 Function value and RMS = -10089.8205463318 0.0274032036 after 185 LBFGS steps Proposed step size: 0.0082866330 New energy: -10089.8211698839 LBFGS step = 0.008286633 Function value and RMS = -10089.8211698839 0.0092969766 after 186 LBFGS steps Proposed step size: 0.0019018150 New energy: -10089.8214312689 LBFGS step = 0.001901815 Function value and RMS = -10089.8214312689 0.0075736321 after 187 LBFGS steps Proposed step size: 0.0042984697 New energy: -10089.8217710303 LBFGS step = 0.004298470 Function value and RMS = -10089.8217710303 0.0095488521 after 188 LBFGS steps Proposed step size: 0.0084116204 New energy: -10089.8220897885 LBFGS step = 0.008411620 Function value and RMS = -10089.8220897885 0.0187677718 after 189 LBFGS steps Proposed step size: 0.0060793428 New energy: -10089.8225025469 LBFGS step = 0.006079343 Function value and RMS = -10089.8225025469 0.0093836506 after 190 LBFGS steps Proposed step size: 0.0050940913 New energy: -10089.8227879582 LBFGS step = 0.005094091 Function value and RMS = -10089.8227879582 0.0068922995 after 191 LBFGS steps Proposed step size: 0.0048744679 New energy: -10089.8230200373 LBFGS step = 0.004874468 Function value and RMS = -10089.8230200373 0.0094999652 after 192 LBFGS steps Proposed step size: 0.0070873744 New energy: -10089.8232698841 LBFGS step = 0.007087374 Function value and RMS = -10089.8232698841 0.0125154783 after 193 LBFGS steps Proposed step size: 0.0032330719 New energy: -10089.8235326661 LBFGS step = 0.003233072 Function value and RMS = -10089.8235326661 0.0076311274 after 194 LBFGS steps Proposed step size: 0.0041417605 New energy: -10089.8238108223 LBFGS step = 0.004141761 Function value and RMS = -10089.8238108223 0.0072047361 after 195 LBFGS steps Proposed step size: 0.0030376568 New energy: -10089.8239464099 LBFGS step = 0.003037657 Function value and RMS = -10089.8239464099 0.0102811725 after 196 LBFGS steps Proposed step size: 0.0023105885 New energy: -10089.8241082337 LBFGS step = 0.002310588 Function value and RMS = -10089.8241082337 0.0072016124 after 197 LBFGS steps Proposed step size: 0.0050755017 New energy: -10089.8243484581 LBFGS step = 0.005075502 Function value and RMS = -10089.8243484581 0.0071562944 after 198 LBFGS steps Proposed step size: 0.0038652967 New energy: -10089.8244766342 LBFGS step = 0.003865297 Function value and RMS = -10089.8244766342 0.0101513276 after 199 LBFGS steps Proposed step size: 0.0020440410 New energy: -10089.8246122673 LBFGS step = 0.002044041 Function value and RMS = -10089.8246122673 0.0075240906 after 200 LBFGS steps Proposed step size: 0.0058358962 New energy: -10089.8248881698 LBFGS step = 0.005835896 Function value and RMS = -10089.8248881698 0.0066397324 after 201 LBFGS steps Proposed step size: 0.0040694538 New energy: -10089.8250155421 LBFGS step = 0.004069454 Function value and RMS = -10089.8250155421 0.0111032692 after 202 LBFGS steps Proposed step size: 0.0024700722 New energy: -10089.8251706585 LBFGS step = 0.002470072 Function value and RMS = -10089.8251706585 0.0076120081 after 203 LBFGS steps Proposed step size: 0.0044532789 New energy: -10089.8254030962 LBFGS step = 0.004453279 Function value and RMS = -10089.8254030962 0.0060960613 after 204 LBFGS steps Proposed step size: 0.0034236489 New energy: -10089.8255504593 LBFGS step = 0.003423649 Function value and RMS = -10089.8255504593 0.0082485328 after 205 LBFGS steps Proposed step size: 0.0049410831 New energy: -10089.8257416356 LBFGS step = 0.004941083 Function value and RMS = -10089.8257416356 0.0073380463 after 206 LBFGS steps Proposed step size: 0.0036228464 New energy: -10089.8259110535 LBFGS step = 0.003622846 Function value and RMS = -10089.8259110535 0.0079331065 after 207 LBFGS steps Proposed step size: 0.0032592648 New energy: -10089.8260822650 LBFGS step = 0.003259265 Function value and RMS = -10089.8260822650 0.0066384982 after 208 LBFGS steps Proposed step size: 0.0026420447 New energy: -10089.8262357414 LBFGS step = 0.002642045 Function value and RMS = -10089.8262357414 0.0071575855 after 209 LBFGS steps Proposed step size: 0.0042666123 New energy: -10089.8264255160 LBFGS step = 0.004266612 Function value and RMS = -10089.8264255160 0.0073622102 after 210 LBFGS steps Proposed step size: 0.0058326263 New energy: -10089.8266253574 LBFGS step = 0.005832626 Function value and RMS = -10089.8266253574 0.0091657694 after 211 LBFGS steps Proposed step size: 0.0048756847 New energy: -10089.8268044060 LBFGS step = 0.004875685 Function value and RMS = -10089.8268044060 0.0070018198 after 212 LBFGS steps Proposed step size: 0.0026740840 New energy: -10089.8269435810 LBFGS step = 0.002674084 Function value and RMS = -10089.8269435810 0.0059711537 after 213 LBFGS steps Proposed step size: 0.0037174521 New energy: -10089.8270997275 LBFGS step = 0.003717452 Function value and RMS = -10089.8270997275 0.0073691891 after 214 LBFGS steps Proposed step size: 0.0042644274 New energy: -10089.8272806630 LBFGS step = 0.004264427 Function value and RMS = -10089.8272806630 0.0082504127 after 215 LBFGS steps Proposed step size: 0.0036794101 New energy: -10089.8274660483 LBFGS step = 0.003679410 Function value and RMS = -10089.8274660483 0.0071820223 after 216 LBFGS steps Proposed step size: 0.0080332991 New energy: -10089.8276868202 LBFGS step = 0.008033299 Function value and RMS = -10089.8276868202 0.0112188110 after 217 LBFGS steps Proposed step size: 0.0034894817 New energy: -10089.8278758749 LBFGS step = 0.003489482 Function value and RMS = -10089.8278758749 0.0079623369 after 218 LBFGS steps Proposed step size: 0.0020489968 New energy: -10089.8280247971 LBFGS step = 0.002048997 Function value and RMS = -10089.8280247971 0.0071648728 after 219 LBFGS steps Proposed step size: 0.0064874629 New energy: -10089.8282754086 LBFGS step = 0.006487463 Function value and RMS = -10089.8282754086 0.0092151552 after 220 LBFGS steps Proposed step size: 0.0071689363 New energy: -10089.8283658288 LBFGS step = 0.007168936 Function value and RMS = -10089.8283658288 0.0148483013 after 221 LBFGS steps Proposed step size: 0.0003840652 New energy: -10089.8285334446 LBFGS step = 0.000384065 Function value and RMS = -10089.8285334446 0.0065178423 after 222 LBFGS steps Proposed step size: 0.0016585541 New energy: -10089.8286561202 LBFGS step = 0.001658554 Function value and RMS = -10089.8286561202 0.0050244393 after 223 LBFGS steps Proposed step size: 0.0032791293 New energy: -10089.8287816914 LBFGS step = 0.003279129 Function value and RMS = -10089.8287816914 0.0064252887 after 224 LBFGS steps Proposed step size: 0.0058255090 New energy: -10089.8290023273 LBFGS step = 0.005825509 Function value and RMS = -10089.8290023273 0.0077562170 after 225 LBFGS steps Proposed step size: 0.0146791776 New energy: -10089.8288744790 Function increased from -10089.8290023273 to -10089.8288744790 - reducing step size to 0.0014679178 New energy: -10089.8290586220 LBFGS step = 0.001467918 Function value and RMS = -10089.8290586220 0.0069285175 after 226 LBFGS steps Proposed step size: 0.0095319142 New energy: -10089.8293161178 LBFGS step = 0.009531914 Function value and RMS = -10089.8293161178 0.0054193218 after 227 LBFGS steps Proposed step size: 0.0054861652 New energy: -10089.8295022007 LBFGS step = 0.005486165 Function value and RMS = -10089.8295022007 0.0072129277 after 228 LBFGS steps Proposed step size: 0.0099400875 New energy: -10089.8296761150 LBFGS step = 0.009940088 Function value and RMS = -10089.8296761150 0.0093093014 after 229 LBFGS steps Proposed step size: 0.0020480497 New energy: -10089.8298072051 LBFGS step = 0.002048050 Function value and RMS = -10089.8298072051 0.0048469583 after 230 LBFGS steps Proposed step size: 0.0011743081 New energy: -10089.8298842404 LBFGS step = 0.001174308 Function value and RMS = -10089.8298842404 0.0049508670 after 231 LBFGS steps Proposed step size: 0.0023803091 New energy: -10089.8300205022 LBFGS step = 0.002380309 Function value and RMS = -10089.8300205022 0.0079086352 after 232 LBFGS steps Proposed step size: 0.0069472369 New energy: -10089.8301622262 LBFGS step = 0.006947237 Function value and RMS = -10089.8301622262 0.0089676614 after 233 LBFGS steps Proposed step size: 0.0047375528 New energy: -10089.8302809391 LBFGS step = 0.004737553 Function value and RMS = -10089.8302809391 0.0051537321 after 234 LBFGS steps Proposed step size: 0.0074833421 New energy: -10089.8303912980 LBFGS step = 0.007483342 Function value and RMS = -10089.8303912980 0.0049420536 after 235 LBFGS steps Proposed step size: 0.0040628208 New energy: -10089.8304746682 LBFGS step = 0.004062821 Function value and RMS = -10089.8304746682 0.0064988465 after 236 LBFGS steps Proposed step size: 0.0050233706 New energy: -10089.8306222493 LBFGS step = 0.005023371 Function value and RMS = -10089.8306222493 0.0060176895 after 237 LBFGS steps Proposed step size: 0.0070390647 New energy: -10089.8307111235 LBFGS step = 0.007039065 Function value and RMS = -10089.8307111235 0.0144663640 after 238 LBFGS steps Proposed step size: 0.0014429253 New energy: -10089.8308913270 LBFGS step = 0.001442925 Function value and RMS = -10089.8308913270 0.0055504350 after 239 LBFGS steps Proposed step size: 0.0009294740 New energy: -10089.8309861664 LBFGS step = 0.000929474 Function value and RMS = -10089.8309861664 0.0046345535 after 240 LBFGS steps Proposed step size: 0.0031469977 New energy: -10089.8311179206 LBFGS step = 0.003146998 Function value and RMS = -10089.8311179206 0.0060481471 after 241 LBFGS steps Proposed step size: 0.0076694382 New energy: -10089.8312286772 LBFGS step = 0.007669438 Function value and RMS = -10089.8312286772 0.0126963951 after 242 LBFGS steps Proposed step size: 0.0054713842 New energy: -10089.8313845396 LBFGS step = 0.005471384 Function value and RMS = -10089.8313845396 0.0057708411 after 243 LBFGS steps Proposed step size: 0.0048573261 New energy: -10089.8314872971 LBFGS step = 0.004857326 Function value and RMS = -10089.8314872971 0.0043544455 after 244 LBFGS steps Proposed step size: 0.0048250095 New energy: -10089.8315919312 LBFGS step = 0.004825010 Function value and RMS = -10089.8315919312 0.0057197431 after 245 LBFGS steps Proposed step size: 0.0064619480 New energy: -10089.8316894751 LBFGS step = 0.006461948 Function value and RMS = -10089.8316894751 0.0113750706 after 246 LBFGS steps Proposed step size: 0.0021820355 New energy: -10089.8318257164 LBFGS step = 0.002182035 Function value and RMS = -10089.8318257164 0.0057759248 after 247 LBFGS steps Proposed step size: 0.0013224619 New energy: -10089.8319358043 LBFGS step = 0.001322462 Function value and RMS = -10089.8319358043 0.0046925589 after 248 LBFGS steps Proposed step size: 0.0023348050 New energy: -10089.8320410689 LBFGS step = 0.002334805 Function value and RMS = -10089.8320410689 0.0057247800 after 249 LBFGS steps Proposed step size: 0.0067567154 New energy: -10089.8321506223 LBFGS step = 0.006756715 Function value and RMS = -10089.8321506223 0.0113555002 after 250 LBFGS steps Proposed step size: 0.0049841269 New energy: -10089.8322920948 LBFGS step = 0.004984127 Function value and RMS = -10089.8322920948 0.0055348694 after 251 LBFGS steps Proposed step size: 0.0038841714 New energy: -10089.8323830785 LBFGS step = 0.003884171 Function value and RMS = -10089.8323830785 0.0042459134 after 252 LBFGS steps Proposed step size: 0.0045515058 New energy: -10089.8324731812 LBFGS step = 0.004551506 Function value and RMS = -10089.8324731812 0.0050471221 after 253 LBFGS steps Proposed step size: 0.0048082515 New energy: -10089.8325293390 LBFGS step = 0.004808251 Function value and RMS = -10089.8325293390 0.0101477853 after 254 LBFGS steps Proposed step size: 0.0008777814 New energy: -10089.8326209048 LBFGS step = 0.000877781 Function value and RMS = -10089.8326209048 0.0048767027 after 255 LBFGS steps Proposed step size: 0.0011256695 New energy: -10089.8326958716 LBFGS step = 0.001125669 Function value and RMS = -10089.8326958716 0.0039219102 after 256 LBFGS steps Proposed step size: 0.0014221185 New energy: -10089.8327553710 LBFGS step = 0.001422119 Function value and RMS = -10089.8327553710 0.0046085778 after 257 LBFGS steps Proposed step size: 0.0040000526 New energy: -10089.8328566840 LBFGS step = 0.004000053 Function value and RMS = -10089.8328566840 0.0061333837 after 258 LBFGS steps Proposed step size: 0.0072609225 New energy: -10089.8328926805 LBFGS step = 0.007260923 Function value and RMS = -10089.8328926805 0.0094111319 after 259 LBFGS steps Proposed step size: 0.0008985034 New energy: -10089.8329773657 LBFGS step = 0.000898503 Function value and RMS = -10089.8329773657 0.0032692267 after 260 LBFGS steps Proposed step size: 0.0008514788 New energy: -10089.8330113422 LBFGS step = 0.000851479 Function value and RMS = -10089.8330113422 0.0033204729 after 261 LBFGS steps Proposed step size: 0.0023489997 New energy: -10089.8330694716 LBFGS step = 0.002349000 Function value and RMS = -10089.8330694716 0.0045035235 after 262 LBFGS steps Proposed step size: 0.0046932567 New energy: -10089.8331417646 LBFGS step = 0.004693257 Function value and RMS = -10089.8331417646 0.0085932864 after 263 LBFGS steps Proposed step size: 0.0042814985 New energy: -10089.8332315860 LBFGS step = 0.004281499 Function value and RMS = -10089.8332315860 0.0045938589 after 264 LBFGS steps Proposed step size: 0.0022139432 New energy: -10089.8332965933 LBFGS step = 0.002213943 Function value and RMS = -10089.8332965933 0.0037458712 after 265 LBFGS steps Proposed step size: 0.0034209383 New energy: -10089.8333827024 LBFGS step = 0.003420938 Function value and RMS = -10089.8333827024 0.0055233254 after 266 LBFGS steps Proposed step size: 0.0037998284 New energy: -10089.8334485805 LBFGS step = 0.003799828 Function value and RMS = -10089.8334485805 0.0082774816 after 267 LBFGS steps Proposed step size: 0.0020078294 New energy: -10089.8335300125 LBFGS step = 0.002007829 Function value and RMS = -10089.8335300125 0.0051679718 after 268 LBFGS steps Proposed step size: 0.0026868263 New energy: -10089.8336173045 LBFGS step = 0.002686826 Function value and RMS = -10089.8336173045 0.0036749012 after 269 LBFGS steps Proposed step size: 0.0019646773 New energy: -10089.8336660992 LBFGS step = 0.001964677 Function value and RMS = -10089.8336660992 0.0044161063 after 270 LBFGS steps Proposed step size: 0.0040112959 New energy: -10089.8337340569 LBFGS step = 0.004011296 Function value and RMS = -10089.8337340569 0.0057285976 after 271 LBFGS steps Proposed step size: 0.0024894823 New energy: -10089.8337996081 LBFGS step = 0.002489482 Function value and RMS = -10089.8337996081 0.0044180637 after 272 LBFGS steps Proposed step size: 0.0023838479 New energy: -10089.8338641375 LBFGS step = 0.002383848 Function value and RMS = -10089.8338641375 0.0041596505 after 273 LBFGS steps Proposed step size: 0.0028172399 New energy: -10089.8339269804 LBFGS step = 0.002817240 Function value and RMS = -10089.8339269804 0.0057739435 after 274 LBFGS steps Proposed step size: 0.0026633056 New energy: -10089.8339941930 LBFGS step = 0.002663306 Function value and RMS = -10089.8339941930 0.0049284405 after 275 LBFGS steps Proposed step size: 0.0028116297 New energy: -10089.8340656459 LBFGS step = 0.002811630 Function value and RMS = -10089.8340656459 0.0042407625 after 276 LBFGS steps Proposed step size: 0.0038807769 New energy: -10089.8341187946 LBFGS step = 0.003880777 Function value and RMS = -10089.8341187946 0.0072019040 after 277 LBFGS steps Proposed step size: 0.0011729124 New energy: -10089.8341768142 LBFGS step = 0.001172912 Function value and RMS = -10089.8341768142 0.0042883216 after 278 LBFGS steps Proposed step size: 0.0016678293 New energy: -10089.8342364077 LBFGS step = 0.001667829 Function value and RMS = -10089.8342364077 0.0044435288 after 279 LBFGS steps Proposed step size: 0.0031704794 New energy: -10089.8343089269 LBFGS step = 0.003170479 Function value and RMS = -10089.8343089269 0.0049255390 after 280 LBFGS steps Proposed step size: 0.0049278104 New energy: -10089.8343832074 LBFGS step = 0.004927810 Function value and RMS = -10089.8343832074 0.0079475622 after 281 LBFGS steps Proposed step size: 0.0047348559 New energy: -10089.8344679791 LBFGS step = 0.004734856 Function value and RMS = -10089.8344679791 0.0039129385 after 282 LBFGS steps Proposed step size: 0.0017100440 New energy: -10089.8345212247 LBFGS step = 0.001710044 Function value and RMS = -10089.8345212247 0.0033622507 after 283 LBFGS steps Proposed step size: 0.0028983423 New energy: -10089.8345883926 LBFGS step = 0.002898342 Function value and RMS = -10089.8345883926 0.0055359239 after 284 LBFGS steps Proposed step size: 0.0034245422 New energy: -10089.8346435120 LBFGS step = 0.003424542 Function value and RMS = -10089.8346435120 0.0064299027 after 285 LBFGS steps Proposed step size: 0.0016964751 New energy: -10089.8346984899 LBFGS step = 0.001696475 Function value and RMS = -10089.8346984899 0.0042296780 after 286 LBFGS steps Proposed step size: 0.0042862637 New energy: -10089.8347745761 LBFGS step = 0.004286264 Function value and RMS = -10089.8347745761 0.0038980403 after 287 LBFGS steps Proposed step size: 0.0023590399 New energy: -10089.8348069917 LBFGS step = 0.002359040 Function value and RMS = -10089.8348069917 0.0048033760 after 288 LBFGS steps Proposed step size: 0.0022834176 New energy: -10089.8348510936 LBFGS step = 0.002283418 Function value and RMS = -10089.8348510936 0.0042024079 after 289 LBFGS steps Proposed step size: 0.0067319236 New energy: -10089.8349228809 LBFGS step = 0.006731924 Function value and RMS = -10089.8349228809 0.0079967086 after 290 LBFGS steps Proposed step size: 0.0024768086 New energy: -10089.8349888334 LBFGS step = 0.002476809 Function value and RMS = -10089.8349888334 0.0044928732 after 291 LBFGS steps Proposed step size: 0.0004851254 New energy: -10089.8350211866 LBFGS step = 0.000485125 Function value and RMS = -10089.8350211866 0.0035170779 after 292 LBFGS steps Proposed step size: 0.0018929541 New energy: -10089.8350982796 LBFGS step = 0.001892954 Function value and RMS = -10089.8350982796 0.0045936817 after 293 LBFGS steps Proposed step size: 0.0048758723 New energy: -10089.8351345723 LBFGS step = 0.004875872 Function value and RMS = -10089.8351345723 0.0072410374 after 294 LBFGS steps Proposed step size: 0.0012309755 New energy: -10089.8351779310 LBFGS step = 0.001230975 Function value and RMS = -10089.8351779310 0.0038941809 after 295 LBFGS steps Proposed step size: 0.0037362384 New energy: -10089.8352284944 LBFGS step = 0.003736238 Function value and RMS = -10089.8352284944 0.0030052168 after 296 LBFGS steps Proposed step size: 0.0026901870 New energy: -10089.8352633221 LBFGS step = 0.002690187 Function value and RMS = -10089.8352633221 0.0034625385 after 297 LBFGS steps Proposed step size: 0.0048659034 New energy: -10089.8353354381 LBFGS step = 0.004865903 Function value and RMS = -10089.8353354381 0.0054897462 after 298 LBFGS steps Proposed step size: 0.0064769487 New energy: -10089.8353606770 LBFGS step = 0.006476949 Function value and RMS = -10089.8353606770 0.0080342393 after 299 LBFGS steps Proposed step size: 0.0023099142 New energy: -10089.8354225177 LBFGS step = 0.002309914 Function value and RMS = -10089.8354225177 0.0027515986 after 300 LBFGS steps Proposed step size: 0.0008237628 New energy: -10089.8354468318 LBFGS step = 0.000823763 Function value and RMS = -10089.8354468318 0.0026612316 after 301 LBFGS steps Proposed step size: 0.0009440768 New energy: -10089.8354874058 LBFGS step = 0.000944077 Function value and RMS = -10089.8354874058 0.0034682106 after 302 LBFGS steps Proposed step size: 0.0033142209 New energy: -10089.8355308678 LBFGS step = 0.003314221 Function value and RMS = -10089.8355308678 0.0074893997 after 303 LBFGS steps Proposed step size: 0.0039128159 New energy: -10089.8355904389 LBFGS step = 0.003912816 Function value and RMS = -10089.8355904389 0.0035658817 after 304 LBFGS steps Proposed step size: 0.0033786700 New energy: -10089.8356298292 LBFGS step = 0.003378670 Function value and RMS = -10089.8356298292 0.0028598543 after 305 LBFGS steps Proposed step size: 0.0042740245 New energy: -10089.8356792219 LBFGS step = 0.004274025 Function value and RMS = -10089.8356792219 0.0036800984 after 306 LBFGS steps Proposed step size: 0.0046424093 New energy: -10089.8357125288 LBFGS step = 0.004642409 Function value and RMS = -10089.8357125288 0.0073263062 after 307 LBFGS steps Proposed step size: 0.0008906487 New energy: -10089.8357645273 LBFGS step = 0.000890649 Function value and RMS = -10089.8357645273 0.0036209185 after 308 LBFGS steps Proposed step size: 0.0007787717 New energy: -10089.8358071148 LBFGS step = 0.000778772 Function value and RMS = -10089.8358071148 0.0029162247 after 309 LBFGS steps Proposed step size: 0.0010736396 New energy: -10089.8358443333 LBFGS step = 0.001073640 Function value and RMS = -10089.8358443333 0.0035404699 after 310 LBFGS steps Proposed step size: 0.0036316564 New energy: -10089.8359032813 LBFGS step = 0.003631656 Function value and RMS = -10089.8359032813 0.0054772837 after 311 LBFGS steps Proposed step size: 0.0060339984 New energy: -10089.8359519411 LBFGS step = 0.006033998 Function value and RMS = -10089.8359519411 0.0053330696 after 312 LBFGS steps Proposed step size: 0.0012871100 New energy: -10089.8359928345 LBFGS step = 0.001287110 Function value and RMS = -10089.8359928345 0.0027784444 after 313 LBFGS steps Proposed step size: 0.0025187151 New energy: -10089.8360292250 LBFGS step = 0.002518715 Function value and RMS = -10089.8360292250 0.0031194330 after 314 LBFGS steps Proposed step size: 0.0022785884 New energy: -10089.8360620681 LBFGS step = 0.002278588 Function value and RMS = -10089.8360620681 0.0038937033 after 315 LBFGS steps Proposed step size: 0.0062336862 New energy: -10089.8361204220 LBFGS step = 0.006233686 Function value and RMS = -10089.8361204220 0.0062043652 after 316 LBFGS steps Proposed step size: 0.0025515346 New energy: -10089.8361759838 LBFGS step = 0.002551535 Function value and RMS = -10089.8361759838 0.0039930918 after 317 LBFGS steps Proposed step size: 0.0009049727 New energy: -10089.8362151058 LBFGS step = 0.000904973 Function value and RMS = -10089.8362151058 0.0036084086 after 318 LBFGS steps Proposed step size: 0.0021377015 New energy: -10089.8362712078 LBFGS step = 0.002137702 Function value and RMS = -10089.8362712078 0.0043551130 after 319 LBFGS steps Proposed step size: 0.0048055608 New energy: -10089.8363225851 LBFGS step = 0.004805561 Function value and RMS = -10089.8363225851 0.0070023355 after 320 LBFGS steps Proposed step size: 0.0031930306 New energy: -10089.8363820007 LBFGS step = 0.003193031 Function value and RMS = -10089.8363820007 0.0041743587 after 321 LBFGS steps Proposed step size: 0.0046454819 New energy: -10089.8364424994 LBFGS step = 0.004645482 Function value and RMS = -10089.8364424994 0.0034398095 after 322 LBFGS steps Proposed step size: 0.0034144272 New energy: -10089.8364869729 LBFGS step = 0.003414427 Function value and RMS = -10089.8364869729 0.0041544286 after 323 LBFGS steps Proposed step size: 0.0064355126 New energy: -10089.8365402035 LBFGS step = 0.006435513 Function value and RMS = -10089.8365402035 0.0073667624 after 324 LBFGS steps Proposed step size: 0.0016874547 New energy: -10089.8366008233 LBFGS step = 0.001687455 Function value and RMS = -10089.8366008233 0.0036454167 after 325 LBFGS steps Proposed step size: 0.0006827322 New energy: -10089.8366386015 LBFGS step = 0.000682732 Function value and RMS = -10089.8366386015 0.0033724311 after 326 LBFGS steps Proposed step size: 0.0016621476 New energy: -10089.8366876515 LBFGS step = 0.001662148 Function value and RMS = -10089.8366876515 0.0040023684 after 327 LBFGS steps Proposed step size: 0.0057676039 New energy: -10089.8367307018 LBFGS step = 0.005767604 Function value and RMS = -10089.8367307018 0.0088716550 after 328 LBFGS steps Proposed step size: 0.0025552899 New energy: -10089.8367973641 LBFGS step = 0.002555290 Function value and RMS = -10089.8367973641 0.0041802364 after 329 LBFGS steps Proposed step size: 0.0034706767 New energy: -10089.8368444974 LBFGS step = 0.003470677 Function value and RMS = -10089.8368444974 0.0032073041 after 330 LBFGS steps Proposed step size: 0.0039991596 New energy: -10089.8368867179 LBFGS step = 0.003999160 Function value and RMS = -10089.8368867179 0.0041178391 after 331 LBFGS steps Proposed step size: 0.0055889979 New energy: -10089.8369550789 LBFGS step = 0.005588998 Function value and RMS = -10089.8369550789 0.0051385385 after 332 LBFGS steps Proposed step size: 0.0103226432 New energy: -10089.8369688364 LBFGS step = 0.010322643 Function value and RMS = -10089.8369688364 0.0102427069 after 333 LBFGS steps Proposed step size: 0.0023471990 New energy: -10089.8370562438 LBFGS step = 0.002347199 Function value and RMS = -10089.8370562438 0.0030394901 after 334 LBFGS steps Proposed step size: 0.0010542331 New energy: -10089.8370802375 LBFGS step = 0.001054233 Function value and RMS = -10089.8370802375 0.0026743204 after 335 LBFGS steps Proposed step size: 0.0009507880 New energy: -10089.8371200375 LBFGS step = 0.000950788 Function value and RMS = -10089.8371200375 0.0035626252 after 336 LBFGS steps Proposed step size: 0.0038142536 New energy: -10089.8371695811 LBFGS step = 0.003814254 Function value and RMS = -10089.8371695811 0.0061700432 after 337 LBFGS steps Proposed step size: 0.0053657455 New energy: -10089.8372265799 LBFGS step = 0.005365745 Function value and RMS = -10089.8372265799 0.0039614831 after 338 LBFGS steps Proposed step size: 0.0046451629 New energy: -10089.8372729290 LBFGS step = 0.004645163 Function value and RMS = -10089.8372729290 0.0030944833 after 339 LBFGS steps Proposed step size: 0.0071806786 New energy: -10089.8373283083 LBFGS step = 0.007180679 Function value and RMS = -10089.8373283083 0.0051904807 after 340 LBFGS steps Proposed step size: 0.0040776071 New energy: -10089.8373749536 LBFGS step = 0.004077607 Function value and RMS = -10089.8373749536 0.0051434228 after 341 LBFGS steps Proposed step size: 0.0016549196 New energy: -10089.8374242624 LBFGS step = 0.001654920 Function value and RMS = -10089.8374242624 0.0042455472 after 342 LBFGS steps Proposed step size: 0.0048468086 New energy: -10089.8374931654 LBFGS step = 0.004846809 Function value and RMS = -10089.8374931654 0.0076861197 after 343 LBFGS steps Proposed step size: 0.0020089453 New energy: -10089.8375495253 LBFGS step = 0.002008945 Function value and RMS = -10089.8375495253 0.0046769532 after 344 LBFGS steps Proposed step size: 0.0008519591 New energy: -10089.8375812965 LBFGS step = 0.000851959 Function value and RMS = -10089.8375812965 0.0038266497 after 345 LBFGS steps Proposed step size: 0.0086095168 New energy: -10089.8376816269 LBFGS step = 0.008609517 Function value and RMS = -10089.8376816269 0.0052084802 after 346 LBFGS steps Proposed step size: 0.0074929561 New energy: -10089.8376958845 LBFGS step = 0.007492956 Function value and RMS = -10089.8376958845 0.0095040670 after 347 LBFGS steps Proposed step size: 0.0010455971 New energy: -10089.8377526626 LBFGS step = 0.001045597 Function value and RMS = -10089.8377526626 0.0039645787 after 348 LBFGS steps Proposed step size: 0.0012253092 New energy: -10089.8377893046 LBFGS step = 0.001225309 Function value and RMS = -10089.8377893046 0.0027286958 after 349 LBFGS steps Proposed step size: 0.0041245588 New energy: -10089.8378503583 LBFGS step = 0.004124559 Function value and RMS = -10089.8378503583 0.0042378945 after 350 LBFGS steps Proposed step size: 0.0049648899 New energy: -10089.8379143476 LBFGS step = 0.004964890 Function value and RMS = -10089.8379143476 0.0046192026 after 351 LBFGS steps Proposed step size: 0.0149647871 New energy: -10089.8379709814 LBFGS step = 0.014964787 Function value and RMS = -10089.8379709814 0.0140524116 after 352 LBFGS steps Proposed step size: 0.0037391078 New energy: -10089.8381167445 LBFGS step = 0.003739108 Function value and RMS = -10089.8381167445 0.0049076598 after 353 LBFGS steps Proposed step size: 0.0023747127 New energy: -10089.8381912680 LBFGS step = 0.002374713 Function value and RMS = -10089.8381912680 0.0034973046 after 354 LBFGS steps Proposed step size: 0.0050370685 New energy: -10089.8382672640 LBFGS step = 0.005037068 Function value and RMS = -10089.8382672640 0.0047183902 after 355 LBFGS steps Proposed step size: 0.0093006437 New energy: -10089.8383887010 LBFGS step = 0.009300644 Function value and RMS = -10089.8383887010 0.0065957676 after 356 LBFGS steps Proposed step size: 0.0239442176 New energy: -10089.8384915851 LBFGS step = 0.023944218 Function value and RMS = -10089.8384915851 0.0118103653 after 357 LBFGS steps Proposed step size: 0.0013483116 New energy: -10089.8386480380 LBFGS step = 0.001348312 Function value and RMS = -10089.8386480380 0.0044150273 after 358 LBFGS steps Proposed step size: 0.0014993859 New energy: -10089.8387139086 LBFGS step = 0.001499386 Function value and RMS = -10089.8387139086 0.0046539152 after 359 LBFGS steps Proposed step size: 0.0061611839 New energy: -10089.8388166139 LBFGS step = 0.006161184 Function value and RMS = -10089.8388166139 0.0055934913 after 360 LBFGS steps Proposed step size: 0.0178776345 New energy: -10089.8388771294 LBFGS step = 0.017877634 Function value and RMS = -10089.8388771294 0.0157525431 after 361 LBFGS steps Proposed step size: 0.0066184011 New energy: -10089.8390635559 LBFGS step = 0.006618401 Function value and RMS = -10089.8390635559 0.0055687521 after 362 LBFGS steps Proposed step size: 0.0053282280 New energy: -10089.8391414108 LBFGS step = 0.005328228 Function value and RMS = -10089.8391414108 0.0043535082 after 363 LBFGS steps Proposed step size: 0.0098098570 New energy: -10089.8392421389 LBFGS step = 0.009809857 Function value and RMS = -10089.8392421389 0.0055541411 after 364 LBFGS steps Proposed step size: 0.0143191323 New energy: -10089.8393994207 LBFGS step = 0.014319132 Function value and RMS = -10089.8393994207 0.0072177682 after 365 LBFGS steps Proposed step size: 0.0376341229 New energy: -10089.8394367006 LBFGS step = 0.037634123 Function value and RMS = -10089.8394367006 0.0199144031 after 366 LBFGS steps Proposed step size: 0.0030888214 New energy: -10089.8397387667 LBFGS step = 0.003088821 Function value and RMS = -10089.8397387667 0.0060954489 after 367 LBFGS steps Proposed step size: 0.0006445247 New energy: -10089.8398316260 LBFGS step = 0.000644525 Function value and RMS = -10089.8398316260 0.0051713399 after 368 LBFGS steps Proposed step size: 0.0066051664 New energy: -10089.8399714325 LBFGS step = 0.006605166 Function value and RMS = -10089.8399714325 0.0065431985 after 369 LBFGS steps Proposed step size: 0.0171287775 New energy: -10089.8401961681 LBFGS step = 0.017128777 Function value and RMS = -10089.8401961681 0.0085467216 after 370 LBFGS steps Proposed step size: 0.0489904760 New energy: -10089.8402624950 LBFGS step = 0.048990476 Function value and RMS = -10089.8402624950 0.0237068936 after 371 LBFGS steps Proposed step size: 0.0141535160 New energy: -10089.8407131871 LBFGS step = 0.014153516 Function value and RMS = -10089.8407131871 0.0083324678 after 372 LBFGS steps Proposed step size: 0.0298782326 New energy: -10089.8409406608 LBFGS step = 0.029878233 Function value and RMS = -10089.8409406608 0.0077955061 after 373 LBFGS steps Proposed step size: 0.0543452377 New energy: -10089.8412242075 LBFGS step = 0.054345238 Function value and RMS = -10089.8412242075 0.0109324884 after 374 LBFGS steps Proposed step size: 0.0068800017 New energy: -10089.8417406557 LBFGS step = 0.006880002 Function value and RMS = -10089.8417406557 0.0143479578 after 375 LBFGS steps Proposed step size: 0.0240995465 New energy: -10089.8416398168 Function increased from -10089.8417406557 to -10089.8416398168 - reducing step size to 0.0024099547 New energy: -10089.8418663181 LBFGS step = 0.002409955 Function value and RMS = -10089.8418663181 0.0128247076 after 376 LBFGS steps Proposed step size: 0.0201042448 New energy: -10089.8423960805 LBFGS step = 0.020104245 Function value and RMS = -10089.8423960805 0.0076772910 after 377 LBFGS steps Proposed step size: 0.0046844024 New energy: -10089.8426541258 LBFGS step = 0.004684402 Function value and RMS = -10089.8426541258 0.0089941068 after 378 LBFGS steps Proposed step size: 0.0183092421 New energy: -10089.8431053385 LBFGS step = 0.018309242 Function value and RMS = -10089.8431053385 0.0107033103 after 379 LBFGS steps Proposed step size: 0.0120427592 New energy: -10089.8433523700 LBFGS step = 0.012042759 Function value and RMS = -10089.8433523700 0.0143673128 after 380 LBFGS steps Proposed step size: 0.0051725907 New energy: -10089.8436251134 LBFGS step = 0.005172591 Function value and RMS = -10089.8436251134 0.0079578723 after 381 LBFGS steps Proposed step size: 0.0118089925 New energy: -10089.8438813016 LBFGS step = 0.011808992 Function value and RMS = -10089.8438813016 0.0084796647 after 382 LBFGS steps Proposed step size: 0.0025077576 New energy: -10089.8441127017 LBFGS step = 0.002507758 Function value and RMS = -10089.8441127017 0.0101000105 after 383 LBFGS steps Proposed step size: 0.0122745575 New energy: -10089.8443271155 LBFGS step = 0.012274557 Function value and RMS = -10089.8443271155 0.0151747917 after 384 LBFGS steps Proposed step size: 0.0066131970 New energy: -10089.8445733059 LBFGS step = 0.006613197 Function value and RMS = -10089.8445733059 0.0071548381 after 385 LBFGS steps Proposed step size: 0.0052209332 New energy: -10089.8447291022 LBFGS step = 0.005220933 Function value and RMS = -10089.8447291022 0.0072583668 after 386 LBFGS steps Proposed step size: 0.0055184327 New energy: -10089.8449229570 LBFGS step = 0.005518433 Function value and RMS = -10089.8449229570 0.0091482869 after 387 LBFGS steps Proposed step size: 0.0047112689 New energy: -10089.8451304175 LBFGS step = 0.004711269 Function value and RMS = -10089.8451304175 0.0132666514 after 388 LBFGS steps Proposed step size: 0.0104390315 New energy: -10089.8453789996 LBFGS step = 0.010439032 Function value and RMS = -10089.8453789996 0.0078279971 after 389 LBFGS steps Proposed step size: 0.0082538994 New energy: -10089.8455799296 LBFGS step = 0.008253899 Function value and RMS = -10089.8455799296 0.0072006276 after 390 LBFGS steps Proposed step size: 0.0042649803 New energy: -10089.8457825100 LBFGS step = 0.004264980 Function value and RMS = -10089.8457825100 0.0097981450 after 391 LBFGS steps Proposed step size: 0.0072826568 New energy: -10089.8460061569 LBFGS step = 0.007282657 Function value and RMS = -10089.8460061569 0.0118464611 after 392 LBFGS steps Proposed step size: 0.0032299658 New energy: -10089.8462450923 LBFGS step = 0.003229966 Function value and RMS = -10089.8462450923 0.0076770422 after 393 LBFGS steps Proposed step size: 0.0028697423 New energy: -10089.8464552183 LBFGS step = 0.002869742 Function value and RMS = -10089.8464552183 0.0071003817 after 394 LBFGS steps Proposed step size: 0.0021787002 New energy: -10089.8466073722 LBFGS step = 0.002178700 Function value and RMS = -10089.8466073722 0.0087471220 after 395 LBFGS steps Proposed step size: 0.0043346123 New energy: -10089.8467992917 LBFGS step = 0.004334612 Function value and RMS = -10089.8467992917 0.0083575549 after 396 LBFGS steps Proposed step size: 0.0093539744 New energy: -10089.8470273977 LBFGS step = 0.009353974 Function value and RMS = -10089.8470273977 0.0098204665 after 397 LBFGS steps Proposed step size: 0.0041234968 New energy: -10089.8472329564 LBFGS step = 0.004123497 Function value and RMS = -10089.8472329564 0.0074796394 after 398 LBFGS steps Proposed step size: 0.0041648879 New energy: -10089.8474200219 LBFGS step = 0.004164888 Function value and RMS = -10089.8474200219 0.0078382985 after 399 LBFGS steps Proposed step size: 0.0051813273 New energy: -10089.8476228146 LBFGS step = 0.005181327 Function value and RMS = -10089.8476228146 0.0108881513 after 400 LBFGS steps Proposed step size: 0.0045769165 New energy: -10089.8478367850 LBFGS step = 0.004576917 Function value and RMS = -10089.8478367850 0.0077712474 after 401 LBFGS steps Proposed step size: 0.0022371568 New energy: -10089.8480066648 LBFGS step = 0.002237157 Function value and RMS = -10089.8480066648 0.0067282799 after 402 LBFGS steps Proposed step size: 0.0036514158 New energy: -10089.8481983365 LBFGS step = 0.003651416 Function value and RMS = -10089.8481983365 0.0078447200 after 403 LBFGS steps Proposed step size: 0.0048498391 New energy: -10089.8483532583 LBFGS step = 0.004849839 Function value and RMS = -10089.8483532583 0.0116467176 after 404 LBFGS steps Proposed step size: 0.0027271683 New energy: -10089.8485272229 LBFGS step = 0.002727168 Function value and RMS = -10089.8485272229 0.0069798122 after 405 LBFGS steps Proposed step size: 0.0049245868 New energy: -10089.8487224784 LBFGS step = 0.004924587 Function value and RMS = -10089.8487224784 0.0065821847 after 406 LBFGS steps Proposed step size: 0.0030868031 New energy: -10089.8488548417 LBFGS step = 0.003086803 Function value and RMS = -10089.8488548417 0.0078744776 after 407 LBFGS steps Proposed step size: 0.0071027237 New energy: -10089.8490839815 LBFGS step = 0.007102724 Function value and RMS = -10089.8490839815 0.0093826810 after 408 LBFGS steps Proposed step size: 0.0035742479 New energy: -10089.8492775494 LBFGS step = 0.003574248 Function value and RMS = -10089.8492775494 0.0085039961 after 409 LBFGS steps Proposed step size: 0.0017939698 New energy: -10089.8494446361 LBFGS step = 0.001793970 Function value and RMS = -10089.8494446361 0.0071308584 after 410 LBFGS steps Proposed step size: 0.0038291093 New energy: -10089.8496554326 LBFGS step = 0.003829109 Function value and RMS = -10089.8496554326 0.0081265221 after 411 LBFGS steps Proposed step size: 0.0059811656 New energy: -10089.8498132890 LBFGS step = 0.005981166 Function value and RMS = -10089.8498132890 0.0116215137 after 412 LBFGS steps Proposed step size: 0.0040201576 New energy: -10089.8499878384 LBFGS step = 0.004020158 Function value and RMS = -10089.8499878384 0.0070916360 after 413 LBFGS steps Proposed step size: 0.0066663704 New energy: -10089.8501858497 LBFGS step = 0.006666370 Function value and RMS = -10089.8501858497 0.0067069603 after 414 LBFGS steps Proposed step size: 0.0049113316 New energy: -10089.8503518784 LBFGS step = 0.004911332 Function value and RMS = -10089.8503518784 0.0079810394 after 415 LBFGS steps Proposed step size: 0.0132971425 New energy: -10089.8505680943 LBFGS step = 0.013297142 Function value and RMS = -10089.8505680943 0.0158697529 after 416 LBFGS steps Proposed step size: 0.0024862778 New energy: -10089.8508328972 LBFGS step = 0.002486278 Function value and RMS = -10089.8508328972 0.0074611105 after 417 LBFGS steps Proposed step size: 0.0010876152 New energy: -10089.8509556763 LBFGS step = 0.001087615 Function value and RMS = -10089.8509556763 0.0062030237 after 418 LBFGS steps Proposed step size: 0.0021576445 New energy: -10089.8511346392 LBFGS step = 0.002157645 Function value and RMS = -10089.8511346392 0.0077065897 after 419 LBFGS steps Proposed step size: 0.0067721699 New energy: -10089.8512966037 LBFGS step = 0.006772170 Function value and RMS = -10089.8512966037 0.0132272186 after 420 LBFGS steps Proposed step size: 0.0041157544 New energy: -10089.8514862088 LBFGS step = 0.004115754 Function value and RMS = -10089.8514862088 0.0076442113 after 421 LBFGS steps Proposed step size: 0.0075620213 New energy: -10089.8516844800 LBFGS step = 0.007562021 Function value and RMS = -10089.8516844800 0.0059249213 after 422 LBFGS steps Proposed step size: 0.0043181036 New energy: -10089.8518072255 LBFGS step = 0.004318104 Function value and RMS = -10089.8518072255 0.0067576905 after 423 LBFGS steps Proposed step size: 0.0105874774 New energy: -10089.8519663485 LBFGS step = 0.010587477 Function value and RMS = -10089.8519663485 0.0145340688 after 424 LBFGS steps Proposed step size: 0.0014000530 New energy: -10089.8521808861 LBFGS step = 0.001400053 Function value and RMS = -10089.8521808861 0.0063452834 after 425 LBFGS steps Proposed step size: 0.0012640313 New energy: -10089.8522981638 LBFGS step = 0.001264031 Function value and RMS = -10089.8522981638 0.0060890917 after 426 LBFGS steps Proposed step size: 0.0021429558 New energy: -10089.8524585227 LBFGS step = 0.002142956 Function value and RMS = -10089.8524585227 0.0070888198 after 427 LBFGS steps Proposed step size: 0.0068682654 New energy: -10089.8526243325 LBFGS step = 0.006868265 Function value and RMS = -10089.8526243325 0.0143219077 after 428 LBFGS steps Proposed step size: 0.0056790927 New energy: -10089.8528446089 LBFGS step = 0.005679093 Function value and RMS = -10089.8528446089 0.0072873623 after 429 LBFGS steps Proposed step size: 0.0060766474 New energy: -10089.8530180221 LBFGS step = 0.006076647 Function value and RMS = -10089.8530180221 0.0059920169 after 430 LBFGS steps Proposed step size: 0.0068324372 New energy: -10089.8532008966 LBFGS step = 0.006832437 Function value and RMS = -10089.8532008966 0.0077902216 after 431 LBFGS steps Proposed step size: 0.0083445995 New energy: -10089.8533618264 LBFGS step = 0.008344600 Function value and RMS = -10089.8533618264 0.0138132725 after 432 LBFGS steps Proposed step size: 0.0029065843 New energy: -10089.8535685763 LBFGS step = 0.002906584 Function value and RMS = -10089.8535685763 0.0068660678 after 433 LBFGS steps Proposed step size: 0.0016082627 New energy: -10089.8537202878 LBFGS step = 0.001608263 Function value and RMS = -10089.8537202878 0.0054761864 after 434 LBFGS steps Proposed step size: 0.0021163055 New energy: -10089.8538462315 LBFGS step = 0.002116305 Function value and RMS = -10089.8538462315 0.0067917226 after 435 LBFGS steps Proposed step size: 0.0058917814 New energy: -10089.8539703712 LBFGS step = 0.005891781 Function value and RMS = -10089.8539703712 0.0121676205 after 436 LBFGS steps Proposed step size: 0.0033156194 New energy: -10089.8541286942 LBFGS step = 0.003315619 Function value and RMS = -10089.8541286942 0.0060691948 after 437 LBFGS steps Proposed step size: 0.0041064174 New energy: -10089.8542513624 LBFGS step = 0.004106417 Function value and RMS = -10089.8542513624 0.0055384116 after 438 LBFGS steps Proposed step size: 0.0046478163 New energy: -10089.8543800330 LBFGS step = 0.004647816 Function value and RMS = -10089.8543800330 0.0070099627 after 439 LBFGS steps Proposed step size: 0.0075703990 New energy: -10089.8545687422 LBFGS step = 0.007570399 Function value and RMS = -10089.8545687422 0.0118235023 after 440 LBFGS steps Proposed step size: 0.0070432133 New energy: -10089.8547808947 LBFGS step = 0.007043213 Function value and RMS = -10089.8547808947 0.0078880381 after 441 LBFGS steps Proposed step size: 0.0018743890 New energy: -10089.8549386784 LBFGS step = 0.001874389 Function value and RMS = -10089.8549386784 0.0057431439 after 442 LBFGS steps Proposed step size: 0.0032842919 New energy: -10089.8551308131 LBFGS step = 0.003284292 Function value and RMS = -10089.8551308131 0.0087019690 after 443 LBFGS steps Proposed step size: 0.0038731282 New energy: -10089.8552724384 LBFGS step = 0.003873128 Function value and RMS = -10089.8552724384 0.0099922133 after 444 LBFGS steps Proposed step size: 0.0041356527 New energy: -10089.8554335097 LBFGS step = 0.004135653 Function value and RMS = -10089.8554335097 0.0082375332 after 445 LBFGS steps Proposed step size: 0.0142408453 New energy: -10089.8557434930 LBFGS step = 0.014240845 Function value and RMS = -10089.8557434930 0.0122839254 after 446 LBFGS steps Proposed step size: 0.0063015585 New energy: -10089.8559345538 LBFGS step = 0.006301559 Function value and RMS = -10089.8559345538 0.0100200777 after 447 LBFGS steps Proposed step size: 0.0014550213 New energy: -10089.8560744310 LBFGS step = 0.001455021 Function value and RMS = -10089.8560744310 0.0082307576 after 448 LBFGS steps Proposed step size: 0.0097439938 New energy: -10089.8564354237 LBFGS step = 0.009743994 Function value and RMS = -10089.8564354237 0.0114716374 after 449 LBFGS steps Proposed step size: 0.0074539495 New energy: -10089.8565827105 LBFGS step = 0.007453949 Function value and RMS = -10089.8565827105 0.0131416720 after 450 LBFGS steps Proposed step size: 0.0005226839 New energy: -10089.8567203414 LBFGS step = 0.000522684 Function value and RMS = -10089.8567203414 0.0081145309 after 451 LBFGS steps Proposed step size: 0.0060952544 New energy: -10089.8569949018 LBFGS step = 0.006095254 Function value and RMS = -10089.8569949018 0.0063636765 after 452 LBFGS steps Proposed step size: 0.0072316444 New energy: -10089.8571783407 LBFGS step = 0.007231644 Function value and RMS = -10089.8571783407 0.0081039366 after 453 LBFGS steps Proposed step size: 0.0141597303 New energy: -10089.8575741518 LBFGS step = 0.014159730 Function value and RMS = -10089.8575741518 0.0118411087 after 454 LBFGS steps Proposed step size: 0.0252297576 New energy: -10089.8575480189 LBFGS step = 0.025229758 Function value and RMS = -10089.8575480189 0.0243757872 after 455 LBFGS steps Proposed step size: 0.0084041136 New energy: -10089.8580166241 LBFGS step = 0.008404114 Function value and RMS = -10089.8580166241 0.0063115871 after 456 LBFGS steps Proposed step size: 0.0012855861 New energy: -10089.8581108032 LBFGS step = 0.001285586 Function value and RMS = -10089.8581108032 0.0056169753 after 457 LBFGS steps Proposed step size: 0.0027224558 New energy: -10089.8583223978 LBFGS step = 0.002722456 Function value and RMS = -10089.8583223978 0.0076359221 after 458 LBFGS steps Proposed step size: 0.0082577934 New energy: -10089.8585508429 LBFGS step = 0.008257793 Function value and RMS = -10089.8585508429 0.0117975392 after 459 LBFGS steps Proposed step size: 0.0125818408 New energy: -10089.8587700082 LBFGS step = 0.012581841 Function value and RMS = -10089.8587700082 0.0087707002 after 460 LBFGS steps Proposed step size: 0.0044983660 New energy: -10089.8589245016 LBFGS step = 0.004498366 Function value and RMS = -10089.8589245016 0.0057098718 after 461 LBFGS steps Proposed step size: 0.0073639997 New energy: -10089.8591180611 LBFGS step = 0.007364000 Function value and RMS = -10089.8591180611 0.0078817992 after 462 LBFGS steps Proposed step size: 0.0048483852 New energy: -10089.8592639482 LBFGS step = 0.004848385 Function value and RMS = -10089.8592639482 0.0094407812 after 463 LBFGS steps Proposed step size: 0.0066953964 New energy: -10089.8594911154 LBFGS step = 0.006695396 Function value and RMS = -10089.8594911154 0.0076024342 after 464 LBFGS steps Proposed step size: 0.0086307345 New energy: -10089.8595719729 LBFGS step = 0.008630735 Function value and RMS = -10089.8595719729 0.0162820204 after 465 LBFGS steps Proposed step size: 0.0015661224 New energy: -10089.8597749788 LBFGS step = 0.001566122 Function value and RMS = -10089.8597749788 0.0062367077 after 466 LBFGS steps Proposed step size: 0.0004562887 New energy: -10089.8598680831 LBFGS step = 0.000456289 Function value and RMS = -10089.8598680831 0.0054729962 after 467 LBFGS steps Proposed step size: 0.0038904236 New energy: -10089.8600221323 LBFGS step = 0.003890424 Function value and RMS = -10089.8600221323 0.0068622252 after 468 LBFGS steps Proposed step size: 0.0071502283 New energy: -10089.8602006761 LBFGS step = 0.007150228 Function value and RMS = -10089.8602006761 0.0094310794 after 469 LBFGS steps Proposed step size: 0.0124667992 New energy: -10089.8603942953 LBFGS step = 0.012466799 Function value and RMS = -10089.8603942953 0.0076455250 after 470 LBFGS steps Proposed step size: 0.0042129468 New energy: -10089.8605512287 LBFGS step = 0.004212947 Function value and RMS = -10089.8605512287 0.0058312200 after 471 LBFGS steps Proposed step size: 0.0061089096 New energy: -10089.8607606590 LBFGS step = 0.006108910 Function value and RMS = -10089.8607606590 0.0082509947 after 472 LBFGS steps Proposed step size: 0.0046337066 New energy: -10089.8608961180 LBFGS step = 0.004633707 Function value and RMS = -10089.8608961180 0.0103345967 after 473 LBFGS steps Proposed step size: 0.0029429471 New energy: -10089.8610524675 LBFGS step = 0.002942947 Function value and RMS = -10089.8610524675 0.0070127232 after 474 LBFGS steps Proposed step size: 0.0063856285 New energy: -10089.8612655476 LBFGS step = 0.006385628 Function value and RMS = -10089.8612655476 0.0071105950 after 475 LBFGS steps Proposed step size: 0.0049028786 New energy: -10089.8613636224 LBFGS step = 0.004902879 Function value and RMS = -10089.8613636224 0.0093335116 after 476 LBFGS steps Proposed step size: 0.0032523896 New energy: -10089.8614730807 LBFGS step = 0.003252390 Function value and RMS = -10089.8614730807 0.0070628008 after 477 LBFGS steps Proposed step size: 0.0096406378 New energy: -10089.8617015816 LBFGS step = 0.009640638 Function value and RMS = -10089.8617015816 0.0064770408 after 478 LBFGS steps Proposed step size: 0.0051245348 New energy: -10089.8618055806 LBFGS step = 0.005124535 Function value and RMS = -10089.8618055806 0.0096671499 after 479 LBFGS steps Proposed step size: 0.0027841182 New energy: -10089.8619298954 LBFGS step = 0.002784118 Function value and RMS = -10089.8619298954 0.0075624932 after 480 LBFGS steps Proposed step size: 0.0067386634 New energy: -10089.8621741589 LBFGS step = 0.006738663 Function value and RMS = -10089.8621741589 0.0067613706 after 481 LBFGS steps Proposed step size: 0.0044923069 New energy: -10089.8622714719 LBFGS step = 0.004492307 Function value and RMS = -10089.8622714719 0.0111920107 after 482 LBFGS steps Proposed step size: 0.0013558465 New energy: -10089.8623939063 LBFGS step = 0.001355846 Function value and RMS = -10089.8623939063 0.0071431544 after 483 LBFGS steps Proposed step size: 0.0061579332 New energy: -10089.8626156393 LBFGS step = 0.006157933 Function value and RMS = -10089.8626156393 0.0063635016 after 484 LBFGS steps Proposed step size: 0.0061831754 New energy: -10089.8627526807 LBFGS step = 0.006183175 Function value and RMS = -10089.8627526807 0.0067394177 after 485 LBFGS steps Proposed step size: 0.0118444109 New energy: -10089.8628974902 LBFGS step = 0.011844411 Function value and RMS = -10089.8628974902 0.0170730964 after 486 LBFGS steps Proposed step size: 0.0060656137 New energy: -10089.8631278612 LBFGS step = 0.006065614 Function value and RMS = -10089.8631278612 0.0059703270 after 487 LBFGS steps Proposed step size: 0.0006323686 New energy: -10089.8632182712 LBFGS step = 0.000632369 Function value and RMS = -10089.8632182712 0.0048466904 after 488 LBFGS steps Proposed step size: 0.0024772830 New energy: -10089.8633503132 LBFGS step = 0.002477283 Function value and RMS = -10089.8633503132 0.0063567436 after 489 LBFGS steps Proposed step size: 0.0073417637 New energy: -10089.8634651238 LBFGS step = 0.007341764 Function value and RMS = -10089.8634651238 0.0139848916 after 490 LBFGS steps Proposed step size: 0.0032670462 New energy: -10089.8636314636 LBFGS step = 0.003267046 Function value and RMS = -10089.8636314636 0.0072259334 after 491 LBFGS steps Proposed step size: 0.0054857728 New energy: -10089.8637725785 LBFGS step = 0.005485773 Function value and RMS = -10089.8637725785 0.0050712511 after 492 LBFGS steps Proposed step size: 0.0045108832 New energy: -10089.8638673592 LBFGS step = 0.004510883 Function value and RMS = -10089.8638673592 0.0059434808 after 493 LBFGS steps Proposed step size: 0.0081802071 New energy: -10089.8640442612 LBFGS step = 0.008180207 Function value and RMS = -10089.8640442612 0.0089262566 after 494 LBFGS steps Proposed step size: 0.0113899377 New energy: -10089.8641437339 LBFGS step = 0.011389938 Function value and RMS = -10089.8641437339 0.0112953099 after 495 LBFGS steps Proposed step size: 0.0020854559 New energy: -10089.8642779468 LBFGS step = 0.002085456 Function value and RMS = -10089.8642779468 0.0047946993 after 496 LBFGS steps Proposed step size: 0.0006731705 New energy: -10089.8643615497 LBFGS step = 0.000673170 Function value and RMS = -10089.8643615497 0.0048743074 after 497 LBFGS steps Proposed step size: 0.0026563247 New energy: -10089.8644587584 LBFGS step = 0.002656325 Function value and RMS = -10089.8644587584 0.0059793465 after 498 LBFGS steps Proposed step size: 0.0081154599 New energy: -10089.8645980116 LBFGS step = 0.008115460 Function value and RMS = -10089.8645980116 0.0107140106 after 499 LBFGS steps Proposed step size: 0.0097418269 New energy: -10089.8647408700 LBFGS step = 0.009741827 Function value and RMS = -10089.8647408700 0.0057869293 after 500 LBFGS steps Proposed step size: 0.0029936788 New energy: -10089.8648257451 LBFGS step = 0.002993679 Function value and RMS = -10089.8648257451 0.0044089101 after 501 LBFGS steps Proposed step size: 0.0061941009 New energy: -10089.8649633508 LBFGS step = 0.006194101 Function value and RMS = -10089.8649633508 0.0068362298 after 502 LBFGS steps Proposed step size: 0.0057949451 New energy: -10089.8650456583 LBFGS step = 0.005794945 Function value and RMS = -10089.8650456583 0.0097941770 after 503 LBFGS steps Proposed step size: 0.0015696533 New energy: -10089.8651424963 LBFGS step = 0.001569653 Function value and RMS = -10089.8651424963 0.0062791861 after 504 LBFGS steps Proposed step size: 0.0035693634 New energy: -10089.8652812643 LBFGS step = 0.003569363 Function value and RMS = -10089.8652812643 0.0048413681 after 505 LBFGS steps Proposed step size: 0.0027341039 New energy: -10089.8653470306 LBFGS step = 0.002734104 Function value and RMS = -10089.8653470306 0.0057670031 after 506 LBFGS steps Proposed step size: 0.0093897649 New energy: -10089.8655033698 LBFGS step = 0.009389765 Function value and RMS = -10089.8655033698 0.0068272736 after 507 LBFGS steps Proposed step size: 0.0076135784 New energy: -10089.8655924397 LBFGS step = 0.007613578 Function value and RMS = -10089.8655924397 0.0115664865 after 508 LBFGS steps Proposed step size: 0.0014335740 New energy: -10089.8657042766 LBFGS step = 0.001433574 Function value and RMS = -10089.8657042766 0.0054875880 after 509 LBFGS steps Proposed step size: 0.0017885479 New energy: -10089.8657857738 LBFGS step = 0.001788548 Function value and RMS = -10089.8657857738 0.0041980003 after 510 LBFGS steps Proposed step size: 0.0023167069 New energy: -10089.8658492193 LBFGS step = 0.002316707 Function value and RMS = -10089.8658492193 0.0047623578 after 511 LBFGS steps Proposed step size: 0.0054946430 New energy: -10089.8659447907 LBFGS step = 0.005494643 Function value and RMS = -10089.8659447907 0.0093080699 after 512 LBFGS steps Proposed step size: 0.0048232012 New energy: -10089.8660433749 LBFGS step = 0.004823201 Function value and RMS = -10089.8660433749 0.0043927596 after 513 LBFGS steps Proposed step size: 0.0008410347 New energy: -10089.8660929566 LBFGS step = 0.000841035 Function value and RMS = -10089.8660929566 0.0032862949 after 514 LBFGS steps Proposed step size: 0.0023167434 New energy: -10089.8661629912 LBFGS step = 0.002316743 Function value and RMS = -10089.8661629912 0.0046918141 after 515 LBFGS steps Proposed step size: 0.0025633510 New energy: -10089.8661971111 LBFGS step = 0.002563351 Function value and RMS = -10089.8661971111 0.0076511800 after 516 LBFGS steps Proposed step size: 0.0008588160 New energy: -10089.8662474351 LBFGS step = 0.000858816 Function value and RMS = -10089.8662474351 0.0039442283 after 517 LBFGS steps Proposed step size: 0.0020130792 New energy: -10089.8662989195 LBFGS step = 0.002013079 Function value and RMS = -10089.8662989195 0.0030603725 after 518 LBFGS steps Proposed step size: 0.0016497676 New energy: -10089.8663323065 LBFGS step = 0.001649768 Function value and RMS = -10089.8663323065 0.0035689441 after 519 LBFGS steps Proposed step size: 0.0037473282 New energy: -10089.8664113740 LBFGS step = 0.003747328 Function value and RMS = -10089.8664113740 0.0057581542 after 520 LBFGS steps Proposed step size: 0.0057978545 New energy: -10089.8664496811 LBFGS step = 0.005797855 Function value and RMS = -10089.8664496811 0.0077853501 after 521 LBFGS steps Proposed step size: 0.0011590381 New energy: -10089.8665137440 LBFGS step = 0.001159038 Function value and RMS = -10089.8665137440 0.0029793362 after 522 LBFGS steps Proposed step size: 0.0004092816 New energy: -10089.8665467696 LBFGS step = 0.000409282 Function value and RMS = -10089.8665467696 0.0031549237 after 523 LBFGS steps Proposed step size: 0.0011957422 New energy: -10089.8665937940 LBFGS step = 0.001195742 Function value and RMS = -10089.8665937940 0.0040054524 after 524 LBFGS steps Proposed step size: 0.0039431635 New energy: -10089.8666551216 LBFGS step = 0.003943164 Function value and RMS = -10089.8666551216 0.0079417854 after 525 LBFGS steps Proposed step size: 0.0040054496 New energy: -10089.8667249959 LBFGS step = 0.004005450 Function value and RMS = -10089.8667249959 0.0038544062 after 526 LBFGS steps Proposed step size: 0.0016267041 New energy: -10089.8667624667 LBFGS step = 0.001626704 Function value and RMS = -10089.8667624667 0.0029000596 after 527 LBFGS steps Proposed step size: 0.0030414104 New energy: -10089.8668166334 LBFGS step = 0.003041410 Function value and RMS = -10089.8668166334 0.0043418349 after 528 LBFGS steps Proposed step size: 0.0030497617 New energy: -10089.8668597033 LBFGS step = 0.003049762 Function value and RMS = -10089.8668597033 0.0063716995 after 529 LBFGS steps Proposed step size: 0.0015995313 New energy: -10089.8669139072 LBFGS step = 0.001599531 Function value and RMS = -10089.8669139072 0.0046418081 after 530 LBFGS steps Proposed step size: 0.0033125165 New energy: -10089.8670015065 LBFGS step = 0.003312517 Function value and RMS = -10089.8670015065 0.0040185033 after 531 LBFGS steps Proposed step size: 0.0020782383 New energy: -10089.8670309121 LBFGS step = 0.002078238 Function value and RMS = -10089.8670309121 0.0064517782 after 532 LBFGS steps Proposed step size: 0.0005614119 New energy: -10089.8670681780 LBFGS step = 0.000561412 Function value and RMS = -10089.8670681780 0.0042802980 after 533 LBFGS steps Proposed step size: 0.0030721521 New energy: -10089.8671493726 LBFGS step = 0.003072152 Function value and RMS = -10089.8671493726 0.0038271380 after 534 LBFGS steps Proposed step size: 0.0029706268 New energy: -10089.8672006764 LBFGS step = 0.002970627 Function value and RMS = -10089.8672006764 0.0043524627 after 535 LBFGS steps Proposed step size: 0.0063172912 New energy: -10089.8673166670 LBFGS step = 0.006317291 Function value and RMS = -10089.8673166670 0.0057008680 after 536 LBFGS steps Proposed step size: 0.0110257841 New energy: -10089.8671858124 Function increased from -10089.8673166670 to -10089.8671858124 - reducing step size to 0.0011025784 New energy: -10089.8673423277 LBFGS step = 0.001102578 Function value and RMS = -10089.8673423277 0.0046705862 after 537 LBFGS steps Proposed step size: 0.0053109149 New energy: -10089.8674289389 LBFGS step = 0.005310915 Function value and RMS = -10089.8674289389 0.0032718183 after 538 LBFGS steps Proposed step size: 0.0028228512 New energy: -10089.8674891405 LBFGS step = 0.002822851 Function value and RMS = -10089.8674891405 0.0035210644 after 539 LBFGS steps Proposed step size: 0.0065992745 New energy: -10089.8675618973 LBFGS step = 0.006599275 Function value and RMS = -10089.8675618973 0.0080029920 after 540 LBFGS steps Proposed step size: 0.0005256741 New energy: -10089.8676309111 LBFGS step = 0.000525674 Function value and RMS = -10089.8676309111 0.0043249825 after 541 LBFGS steps Proposed step size: 0.0005346471 New energy: -10089.8676612200 LBFGS step = 0.000534647 Function value and RMS = -10089.8676612200 0.0032723380 after 542 LBFGS steps Proposed step size: 0.0010997884 New energy: -10089.8677123608 LBFGS step = 0.001099788 Function value and RMS = -10089.8677123608 0.0038062893 after 543 LBFGS steps Proposed step size: 0.0031590445 New energy: -10089.8677577106 LBFGS step = 0.003159045 Function value and RMS = -10089.8677577106 0.0051211257 after 544 LBFGS steps Proposed step size: 0.0038994898 New energy: -10089.8678123504 LBFGS step = 0.003899490 Function value and RMS = -10089.8678123504 0.0041826158 after 545 LBFGS steps Proposed step size: 0.0052813990 New energy: -10089.8678626604 LBFGS step = 0.005281399 Function value and RMS = -10089.8678626604 0.0060180550 after 546 LBFGS steps Proposed step size: 0.0021652725 New energy: -10089.8679122096 LBFGS step = 0.002165272 Function value and RMS = -10089.8679122096 0.0035084460 after 547 LBFGS steps Proposed step size: 0.0004307948 New energy: -10089.8679477023 LBFGS step = 0.000430795 Function value and RMS = -10089.8679477023 0.0035468078 after 548 LBFGS steps Proposed step size: 0.0014798326 New energy: -10089.8680049777 LBFGS step = 0.001479833 Function value and RMS = -10089.8680049777 0.0049218824 after 549 LBFGS steps Proposed step size: 0.0035682187 New energy: -10089.8680480774 LBFGS step = 0.003568219 Function value and RMS = -10089.8680480774 0.0067211262 after 550 LBFGS steps Proposed step size: 0.0011247309 New energy: -10089.8680982646 LBFGS step = 0.001124731 Function value and RMS = -10089.8680982646 0.0037082437 after 551 LBFGS steps Proposed step size: 0.0034870787 New energy: -10089.8681580657 LBFGS step = 0.003487079 Function value and RMS = -10089.8681580657 0.0037082027 after 552 LBFGS steps Proposed step size: 0.0031292906 New energy: -10089.8682026071 LBFGS step = 0.003129291 Function value and RMS = -10089.8682026071 0.0040190932 after 553 LBFGS steps Proposed step size: 0.0075107947 New energy: -10089.8682225319 LBFGS step = 0.007510795 Function value and RMS = -10089.8682225319 0.0119194689 after 554 LBFGS steps Proposed step size: 0.0011541381 New energy: -10089.8683202192 LBFGS step = 0.001154138 Function value and RMS = -10089.8683202192 0.0036576399 after 555 LBFGS steps Proposed step size: 0.0003461017 New energy: -10089.8683541492 LBFGS step = 0.000346102 Function value and RMS = -10089.8683541492 0.0028775394 after 556 LBFGS steps Proposed step size: 0.0018190246 New energy: -10089.8684059959 LBFGS step = 0.001819025 Function value and RMS = -10089.8684059959 0.0037956009 after 557 LBFGS steps Proposed step size: 0.0035318701 New energy: -10089.8684689607 LBFGS step = 0.003531870 Function value and RMS = -10089.8684689607 0.0042693835 after 558 LBFGS steps Proposed step size: 0.0093284263 New energy: -10089.8684357936 LBFGS step = 0.009328426 Function value and RMS = -10089.8684357936 0.0132490934 after 559 LBFGS steps Proposed step size: 0.0019173539 New energy: -10089.8685600925 LBFGS step = 0.001917354 Function value and RMS = -10089.8685600925 0.0028939681 after 560 LBFGS steps Proposed step size: 0.0002660991 New energy: -10089.8685793718 LBFGS step = 0.000266099 Function value and RMS = -10089.8685793718 0.0025795190 after 561 LBFGS steps Proposed step size: 0.0024729610 New energy: -10089.8686324218 LBFGS step = 0.002472961 Function value and RMS = -10089.8686324218 0.0035736017 after 562 LBFGS steps Proposed step size: 0.0034739779 New energy: -10089.8686733460 LBFGS step = 0.003473978 Function value and RMS = -10089.8686733460 0.0072813521 after 563 LBFGS steps Proposed step size: 0.0032075371 New energy: -10089.8687271010 LBFGS step = 0.003207537 Function value and RMS = -10089.8687271010 0.0034735630 after 564 LBFGS steps Proposed step size: 0.0020760571 New energy: -10089.8687604954 LBFGS step = 0.002076057 Function value and RMS = -10089.8687604954 0.0025180706 after 565 LBFGS steps Proposed step size: 0.0018476267 New energy: -10089.8687911369 LBFGS step = 0.001847627 Function value and RMS = -10089.8687911369 0.0031380050 after 566 LBFGS steps Proposed step size: 0.0029057869 New energy: -10089.8688208135 LBFGS step = 0.002905787 Function value and RMS = -10089.8688208135 0.0052453284 after 567 LBFGS steps Proposed step size: 0.0012713126 New energy: -10089.8688571090 LBFGS step = 0.001271313 Function value and RMS = -10089.8688571090 0.0030218795 after 568 LBFGS steps Proposed step size: 0.0008847487 New energy: -10089.8688880298 LBFGS step = 0.000884749 Function value and RMS = -10089.8688880298 0.0024897334 after 569 LBFGS steps Proposed step size: 0.0015290553 New energy: -10089.8689161064 LBFGS step = 0.001529055 Function value and RMS = -10089.8689161064 0.0032272518 after 570 LBFGS steps Proposed step size: 0.0025677677 New energy: -10089.8689461034 LBFGS step = 0.002567768 Function value and RMS = -10089.8689461034 0.0052836800 after 571 LBFGS steps Proposed step size: 0.0015074786 New energy: -10089.8689815644 LBFGS step = 0.001507479 Function value and RMS = -10089.8689815644 0.0031720704 after 572 LBFGS steps Proposed step size: 0.0023443490 New energy: -10089.8690226916 LBFGS step = 0.002344349 Function value and RMS = -10089.8690226916 0.0030341659 after 573 LBFGS steps Proposed step size: 0.0018986661 New energy: -10089.8690541582 LBFGS step = 0.001898666 Function value and RMS = -10089.8690541582 0.0036162272 after 574 LBFGS steps Proposed step size: 0.0046281393 New energy: -10089.8690946363 LBFGS step = 0.004628139 Function value and RMS = -10089.8690946363 0.0066065768 after 575 LBFGS steps Proposed step size: 0.0011797855 New energy: -10089.8691429226 LBFGS step = 0.001179785 Function value and RMS = -10089.8691429226 0.0030930900 after 576 LBFGS steps Proposed step size: 0.0006770686 New energy: -10089.8691742998 LBFGS step = 0.000677069 Function value and RMS = -10089.8691742998 0.0029555971 after 577 LBFGS steps Proposed step size: 0.0016222015 New energy: -10089.8692104258 LBFGS step = 0.001622201 Function value and RMS = -10089.8692104258 0.0035806376 after 578 LBFGS steps Proposed step size: 0.0039478330 New energy: -10089.8692401331 LBFGS step = 0.003947833 Function value and RMS = -10089.8692401331 0.0076458558 after 579 LBFGS steps Proposed step size: 0.0017313361 New energy: -10089.8692877386 LBFGS step = 0.001731336 Function value and RMS = -10089.8692877386 0.0034459695 after 580 LBFGS steps Proposed step size: 0.0018954448 New energy: -10089.8693181146 LBFGS step = 0.001895445 Function value and RMS = -10089.8693181146 0.0026302038 after 581 LBFGS steps Proposed step size: 0.0021685618 New energy: -10089.8693456864 LBFGS step = 0.002168562 Function value and RMS = -10089.8693456864 0.0032040833 after 582 LBFGS steps Proposed step size: 0.0031578531 New energy: -10089.8693901254 LBFGS step = 0.003157853 Function value and RMS = -10089.8693901254 0.0038117046 after 583 LBFGS steps Proposed step size: 0.0063990947 New energy: -10089.8693964612 LBFGS step = 0.006399095 Function value and RMS = -10089.8693964612 0.0089940862 after 584 LBFGS steps Proposed step size: 0.0012113914 New energy: -10089.8694605874 LBFGS step = 0.001211391 Function value and RMS = -10089.8694605874 0.0026071632 after 585 LBFGS steps Proposed step size: 0.0003952330 New energy: -10089.8694785871 LBFGS step = 0.000395233 Function value and RMS = -10089.8694785871 0.0022994930 after 586 LBFGS steps Proposed step size: 0.0010301375 New energy: -10089.8695078231 LBFGS step = 0.001030138 Function value and RMS = -10089.8695078231 0.0029010253 after 587 LBFGS steps Proposed step size: 0.0028534326 New energy: -10089.8695409810 LBFGS step = 0.002853433 Function value and RMS = -10089.8695409810 0.0048572306 after 588 LBFGS steps Proposed step size: 0.0037363166 New energy: -10089.8695780383 LBFGS step = 0.003736317 Function value and RMS = -10089.8695780383 0.0028494652 after 589 LBFGS steps Proposed step size: 0.0020276342 New energy: -10089.8696044683 LBFGS step = 0.002027634 Function value and RMS = -10089.8696044683 0.0023343547 after 590 LBFGS steps Proposed step size: 0.0036560074 New energy: -10089.8696405925 LBFGS step = 0.003656007 Function value and RMS = -10089.8696405925 0.0039037640 after 591 LBFGS steps Proposed step size: 0.0022801212 New energy: -10089.8696631063 LBFGS step = 0.002280121 Function value and RMS = -10089.8696631063 0.0048623576 after 592 LBFGS steps Proposed step size: 0.0003072024 New energy: -10089.8696868289 LBFGS step = 0.000307202 Function value and RMS = -10089.8696868289 0.0030413541 after 593 LBFGS steps Proposed step size: 0.0011623023 New energy: -10089.8697221512 LBFGS step = 0.001162302 Function value and RMS = -10089.8697221512 0.0026413985 after 594 LBFGS steps Proposed step size: 0.0012173235 New energy: -10089.8697398650 LBFGS step = 0.001217323 Function value and RMS = -10089.8697398650 0.0029386023 after 595 LBFGS steps Proposed step size: 0.0056227292 New energy: -10089.8697733553 LBFGS step = 0.005622729 Function value and RMS = -10089.8697733553 0.0063391907 after 596 LBFGS steps Proposed step size: 0.0019047672 New energy: -10089.8698125929 LBFGS step = 0.001904767 Function value and RMS = -10089.8698125929 0.0028237191 after 597 LBFGS steps Proposed step size: 0.0002013944 New energy: -10089.8698276691 LBFGS step = 0.000201394 Function value and RMS = -10089.8698276691 0.0022881574 after 598 LBFGS steps Proposed step size: 0.0011618262 New energy: -10089.8698539520 LBFGS step = 0.001161826 Function value and RMS = -10089.8698539520 0.0027516826 after 599 LBFGS steps Proposed step size: 0.0026059055 New energy: -10089.8698715419 LBFGS step = 0.002605906 Function value and RMS = -10089.8698715419 0.0052160057 after 600 LBFGS steps Proposed step size: 0.0007902921 New energy: -10089.8698945316 LBFGS step = 0.000790292 Function value and RMS = -10089.8698945316 0.0027445312 after 601 LBFGS steps Proposed step size: 0.0016037917 New energy: -10089.8699168339 LBFGS step = 0.001603792 Function value and RMS = -10089.8699168339 0.0021788382 after 602 LBFGS steps Proposed step size: 0.0012824145 New energy: -10089.8699318767 LBFGS step = 0.001282414 Function value and RMS = -10089.8699318767 0.0025583770 after 603 LBFGS steps Proposed step size: 0.0032355407 New energy: -10089.8699658802 LBFGS step = 0.003235541 Function value and RMS = -10089.8699658802 0.0036236786 after 604 LBFGS steps Proposed step size: 0.0042403690 New energy: -10089.8699693391 LBFGS step = 0.004240369 Function value and RMS = -10089.8699693391 0.0064342686 after 605 LBFGS steps Proposed step size: 0.0013365352 New energy: -10089.8700038157 LBFGS step = 0.001336535 Function value and RMS = -10089.8700038157 0.0019491557 after 606 LBFGS steps Proposed step size: 0.0002328129 New energy: -10089.8700145045 LBFGS step = 0.000232813 Function value and RMS = -10089.8700145045 0.0017912542 after 607 LBFGS steps Proposed step size: 0.0007860234 New energy: -10089.8700342393 LBFGS step = 0.000786023 Function value and RMS = -10089.8700342393 0.0025001862 after 608 LBFGS steps Proposed step size: 0.0022253250 New energy: -10089.8700603936 LBFGS step = 0.002225325 Function value and RMS = -10089.8700603936 0.0034636182 after 609 LBFGS steps Proposed step size: 0.0046659434 New energy: -10089.8700823635 LBFGS step = 0.004665943 Function value and RMS = -10089.8700823635 0.0043251860 after 610 LBFGS steps Proposed step size: 0.0008207718 New energy: -10089.8701070491 LBFGS step = 0.000820772 Function value and RMS = -10089.8701070491 0.0020023822 after 611 LBFGS steps Proposed step size: 0.0012516625 New energy: -10089.8701251205 LBFGS step = 0.001251662 Function value and RMS = -10089.8701251205 0.0023408589 after 612 LBFGS steps Proposed step size: 0.0015454689 New energy: -10089.8701434340 LBFGS step = 0.001545469 Function value and RMS = -10089.8701434340 0.0027899962 after 613 LBFGS steps Proposed step size: 0.0039707923 New energy: -10089.8701553186 LBFGS step = 0.003970792 Function value and RMS = -10089.8701553186 0.0072913617 after 614 LBFGS steps Proposed step size: 0.0009862663 New energy: -10089.8701941306 LBFGS step = 0.000986266 Function value and RMS = -10089.8701941306 0.0024276704 after 615 LBFGS steps Proposed step size: 0.0005403346 New energy: -10089.8702091817 LBFGS step = 0.000540335 Function value and RMS = -10089.8702091817 0.0019349929 after 616 LBFGS steps Proposed step size: 0.0014692017 New energy: -10089.8702286417 LBFGS step = 0.001469202 Function value and RMS = -10089.8702286417 0.0025923464 after 617 LBFGS steps Proposed step size: 0.0026949424 New energy: -10089.8702564547 LBFGS step = 0.002694942 Function value and RMS = -10089.8702564547 0.0032281817 after 618 LBFGS steps Proposed step size: 0.0060884587 New energy: -10089.8702697456 LBFGS step = 0.006088459 Function value and RMS = -10089.8702697456 0.0062995893 after 619 LBFGS steps Proposed step size: 0.0002655621 New energy: -10089.8703064257 LBFGS step = 0.000265562 Function value and RMS = -10089.8703064257 0.0019840134 after 620 LBFGS steps Proposed step size: 0.0002303349 New energy: -10089.8703181976 LBFGS step = 0.000230335 Function value and RMS = -10089.8703181976 0.0019228440 after 621 LBFGS steps Proposed step size: 0.0011434549 New energy: -10089.8703356767 LBFGS step = 0.001143455 Function value and RMS = -10089.8703356767 0.0023638596 after 622 LBFGS steps Proposed step size: 0.0028726304 New energy: -10089.8703531381 LBFGS step = 0.002872630 Function value and RMS = -10089.8703531381 0.0051352424 after 623 LBFGS steps Proposed step size: 0.0018940206 New energy: -10089.8703789841 LBFGS step = 0.001894021 Function value and RMS = -10089.8703789841 0.0023414765 after 624 LBFGS steps Proposed step size: 0.0015957182 New energy: -10089.8703963533 LBFGS step = 0.001595718 Function value and RMS = -10089.8703963533 0.0019117506 after 625 LBFGS steps Proposed step size: 0.0020776986 New energy: -10089.8704147581 LBFGS step = 0.002077699 Function value and RMS = -10089.8704147581 0.0024230479 after 626 LBFGS steps Proposed step size: 0.0028848219 New energy: -10089.8704345562 LBFGS step = 0.002884822 Function value and RMS = -10089.8704345562 0.0039745462 after 627 LBFGS steps Proposed step size: 0.0023965363 New energy: -10089.8704582183 LBFGS step = 0.002396536 Function value and RMS = -10089.8704582183 0.0022781348 after 628 LBFGS steps Proposed step size: 0.0009312598 New energy: -10089.8704760699 LBFGS step = 0.000931260 Function value and RMS = -10089.8704760699 0.0018457482 after 629 LBFGS steps Proposed step size: 0.0014114375 New energy: -10089.8704937529 LBFGS step = 0.001411438 Function value and RMS = -10089.8704937529 0.0031757945 after 630 LBFGS steps Proposed step size: 0.0013084071 New energy: -10089.8705097102 LBFGS step = 0.001308407 Function value and RMS = -10089.8705097102 0.0026119983 after 631 LBFGS steps Proposed step size: 0.0012023205 New energy: -10089.8705249438 LBFGS step = 0.001202321 Function value and RMS = -10089.8705249438 0.0021636597 after 632 LBFGS steps Proposed step size: 0.0032747808 New energy: -10089.8705487438 LBFGS step = 0.003274781 Function value and RMS = -10089.8705487438 0.0033309769 after 633 LBFGS steps Proposed step size: 0.0021415141 New energy: -10089.8705620226 LBFGS step = 0.002141514 Function value and RMS = -10089.8705620226 0.0033010786 after 634 LBFGS steps Proposed step size: 0.0001156660 New energy: -10089.8705735058 LBFGS step = 0.000115666 Function value and RMS = -10089.8705735058 0.0021339878 after 635 LBFGS steps Proposed step size: 0.0010372735 New energy: -10089.8705953527 LBFGS step = 0.001037274 Function value and RMS = -10089.8705953527 0.0017915665 after 636 LBFGS steps Proposed step size: 0.0010599027 New energy: -10089.8706067493 LBFGS step = 0.001059903 Function value and RMS = -10089.8706067493 0.0020313121 after 637 LBFGS steps Proposed step size: 0.0041234578 New energy: -10089.8706123373 LBFGS step = 0.004123458 Function value and RMS = -10089.8706123373 0.0063268844 after 638 LBFGS steps Proposed step size: 0.0003583139 New energy: -10089.8706426769 LBFGS step = 0.000358314 Function value and RMS = -10089.8706426769 0.0017595813 after 639 LBFGS steps Proposed step size: 0.0001975954 New energy: -10089.8706508977 LBFGS step = 0.000197595 Function value and RMS = -10089.8706508977 0.0015292041 after 640 LBFGS steps Proposed step size: 0.0010601464 New energy: -10089.8706650371 LBFGS step = 0.001060146 Function value and RMS = -10089.8706650371 0.0018991278 after 641 LBFGS steps Proposed step size: 0.0020820882 New energy: -10089.8706718441 LBFGS step = 0.002082088 Function value and RMS = -10089.8706718441 0.0052684150 after 642 LBFGS steps Proposed step size: 0.0006612537 New energy: -10089.8706911644 LBFGS step = 0.000661254 Function value and RMS = -10089.8706911644 0.0021394592 after 643 LBFGS steps Proposed step size: 0.0009027703 New energy: -10089.8707024883 LBFGS step = 0.000902770 Function value and RMS = -10089.8707024883 0.0014412441 after 644 LBFGS steps Proposed step size: 0.0012078093 New energy: -10089.8707128447 LBFGS step = 0.001207809 Function value and RMS = -10089.8707128447 0.0018237828 after 645 LBFGS steps Proposed step size: 0.0017216648 New energy: -10089.8707304979 LBFGS step = 0.001721665 Function value and RMS = -10089.8707304979 0.0020836997 after 646 LBFGS steps Proposed step size: 0.0044544600 New energy: -10089.8707178226 LBFGS step = 0.004454460 Function value and RMS = -10089.8707178226 0.0083670388 after 647 LBFGS steps Proposed step size: 0.0006930849 New energy: -10089.8707624637 LBFGS step = 0.000693085 Function value and RMS = -10089.8707624637 0.0018892252 after 648 LBFGS steps Proposed step size: 0.0001334200 New energy: -10089.8707703780 LBFGS step = 0.000133420 Function value and RMS = -10089.8707703780 0.0014978774 after 649 LBFGS steps Proposed step size: 0.0011937931 New energy: -10089.8707891414 LBFGS step = 0.001193793 Function value and RMS = -10089.8707891414 0.0019994373 after 650 LBFGS steps Proposed step size: 0.0021902580 New energy: -10089.8708084924 LBFGS step = 0.002190258 Function value and RMS = -10089.8708084924 0.0028415886 after 651 LBFGS steps Proposed step size: 0.0042016500 New energy: -10089.8708235407 LBFGS step = 0.004201650 Function value and RMS = -10089.8708235407 0.0035133617 after 652 LBFGS steps Proposed step size: 0.0002400721 New energy: -10089.8708400251 LBFGS step = 0.000240072 Function value and RMS = -10089.8708400251 0.0015783113 after 653 LBFGS steps Proposed step size: 0.0005946346 New energy: -10089.8708512504 LBFGS step = 0.000594635 Function value and RMS = -10089.8708512504 0.0018531825 after 654 LBFGS steps Proposed step size: 0.0010882640 New energy: -10089.8708640262 LBFGS step = 0.001088264 Function value and RMS = -10089.8708640262 0.0022128904 after 655 LBFGS steps Proposed step size: 0.0029834969 New energy: -10089.8708616905 LBFGS step = 0.002983497 Function value and RMS = -10089.8708616905 0.0066986606 after 656 LBFGS steps Proposed step size: 0.0002492453 New energy: -10089.8708895100 LBFGS step = 0.000249245 Function value and RMS = -10089.8708895100 0.0017499031 after 657 LBFGS steps Proposed step size: 0.0002991187 New energy: -10089.8708955860 LBFGS step = 0.000299119 Function value and RMS = -10089.8708955860 0.0012670055 after 658 LBFGS steps Proposed step size: 0.0010534458 New energy: -10089.8709051032 LBFGS step = 0.001053446 Function value and RMS = -10089.8709051032 0.0017334571 after 659 LBFGS steps Proposed step size: 0.0014770781 New energy: -10089.8709173594 LBFGS step = 0.001477078 Function value and RMS = -10089.8709173594 0.0020473834 after 660 LBFGS steps Proposed step size: 0.0034502892 New energy: -10089.8709131274 LBFGS step = 0.003450289 Function value and RMS = -10089.8709131274 0.0069115342 after 661 LBFGS steps Proposed step size: 0.0002241509 New energy: -10089.8709427761 LBFGS step = 0.000224151 Function value and RMS = -10089.8709427761 0.0017264693 after 662 LBFGS steps Proposed step size: 0.0001311845 New energy: -10089.8709490392 LBFGS step = 0.000131184 Function value and RMS = -10089.8709490392 0.0012259599 after 663 LBFGS steps Proposed step size: 0.0007922892 New energy: -10089.8709593471 LBFGS step = 0.000792289 Function value and RMS = -10089.8709593471 0.0016798227 after 664 LBFGS steps Proposed step size: 0.0012810889 New energy: -10089.8709712820 LBFGS step = 0.001281089 Function value and RMS = -10089.8709712820 0.0019119467 after 665 LBFGS steps Proposed step size: 0.0036494706 New energy: -10089.8709576763 LBFGS step = 0.003649471 Function value and RMS = -10089.8709576763 0.0075880769 after 666 LBFGS steps Proposed step size: 0.0004198726 New energy: -10089.8709937278 LBFGS step = 0.000419873 Function value and RMS = -10089.8709937278 0.0015846514 after 667 LBFGS steps Proposed step size: 0.0002082341 New energy: -10089.8709989479 LBFGS step = 0.000208234 Function value and RMS = -10089.8709989479 0.0012040427 after 668 LBFGS steps Proposed step size: 0.0011659870 New energy: -10089.8710104590 LBFGS step = 0.001165987 Function value and RMS = -10089.8710104590 0.0017369442 after 669 LBFGS steps Proposed step size: 0.0015412366 New energy: -10089.8710238347 LBFGS step = 0.001541237 Function value and RMS = -10089.8710238347 0.0021401901 after 670 LBFGS steps Proposed step size: 0.0046974790 New energy: -10089.8710202910 LBFGS step = 0.004697479 Function value and RMS = -10089.8710202910 0.0065667393 after 671 LBFGS steps Proposed step size: 0.0007273680 New energy: -10089.8710506130 LBFGS step = 0.000727368 Function value and RMS = -10089.8710506130 0.0016176785 after 672 LBFGS steps Proposed step size: 0.0001045616 New energy: -10089.8710567150 LBFGS step = 0.000104562 Function value and RMS = -10089.8710567150 0.0013121439 after 673 LBFGS steps Proposed step size: 0.0009043115 New energy: -10089.8710673591 LBFGS step = 0.000904311 Function value and RMS = -10089.8710673591 0.0017227443 after 674 LBFGS steps Proposed step size: 0.0016593010 New energy: -10089.8710801452 LBFGS step = 0.001659301 Function value and RMS = -10089.8710801452 0.0023558612 after 675 LBFGS steps Proposed step size: 0.0033209393 New energy: -10089.8710907623 LBFGS step = 0.003320939 Function value and RMS = -10089.8710907623 0.0029712144 after 676 LBFGS steps Proposed step size: 0.0002641554 New energy: -10089.8711021282 LBFGS step = 0.000264155 Function value and RMS = -10089.8711021282 0.0013408224 after 677 LBFGS steps Proposed step size: 0.0004425632 New energy: -10089.8711097632 LBFGS step = 0.000442563 Function value and RMS = -10089.8711097632 0.0015852686 after 678 LBFGS steps Proposed step size: 0.0008515631 New energy: -10089.8711181646 LBFGS step = 0.000851563 Function value and RMS = -10089.8711181646 0.0019154709 after 679 LBFGS steps Proposed step size: 0.0027434950 New energy: -10089.8711255779 LBFGS step = 0.002743495 Function value and RMS = -10089.8711255779 0.0049782608 after 680 LBFGS steps Proposed step size: 0.0010074284 New energy: -10089.8711443115 LBFGS step = 0.001007428 Function value and RMS = -10089.8711443115 0.0017615777 after 681 LBFGS steps Proposed step size: 0.0006506041 New energy: -10089.8711520974 LBFGS step = 0.000650604 Function value and RMS = -10089.8711520974 0.0013841417 after 682 LBFGS steps Proposed step size: 0.0012220104 New energy: -10089.8711612076 LBFGS step = 0.001222010 Function value and RMS = -10089.8711612076 0.0017429680 after 683 LBFGS steps Proposed step size: 0.0017037091 New energy: -10089.8711732747 LBFGS step = 0.001703709 Function value and RMS = -10089.8711732747 0.0020065152 after 684 LBFGS steps Proposed step size: 0.0035099856 New energy: -10089.8711757800 LBFGS step = 0.003509986 Function value and RMS = -10089.8711757800 0.0045357381 after 685 LBFGS steps Proposed step size: 0.0005744245 New energy: -10089.8711924581 LBFGS step = 0.000574425 Function value and RMS = -10089.8711924581 0.0013159200 after 686 LBFGS steps Proposed step size: 0.0001584778 New energy: -10089.8711970970 LBFGS step = 0.000158478 Function value and RMS = -10089.8711970970 0.0012529949 after 687 LBFGS steps Proposed step size: 0.0005398710 New energy: -10089.8712059902 LBFGS step = 0.000539871 Function value and RMS = -10089.8712059902 0.0016966659 after 688 LBFGS steps Proposed step size: 0.0016488021 New energy: -10089.8712182455 LBFGS step = 0.001648802 Function value and RMS = -10089.8712182455 0.0026540154 after 689 LBFGS steps Proposed step size: 0.0027908468 New energy: -10089.8712296514 LBFGS step = 0.002790847 Function value and RMS = -10089.8712296514 0.0024482015 after 690 LBFGS steps Proposed step size: 0.0007700189 New energy: -10089.8712391471 LBFGS step = 0.000770019 Function value and RMS = -10089.8712391471 0.0013523459 after 691 LBFGS steps Proposed step size: 0.0012841706 New energy: -10089.8712487845 LBFGS step = 0.001284171 Function value and RMS = -10089.8712487845 0.0016714258 after 692 LBFGS steps Proposed step size: 0.0011057757 New energy: -10089.8712566784 LBFGS step = 0.001105776 Function value and RMS = -10089.8712566784 0.0020673187 after 693 LBFGS steps Proposed step size: 0.0026707609 New energy: -10089.8712698771 LBFGS step = 0.002670761 Function value and RMS = -10089.8712698771 0.0025625266 after 694 LBFGS steps Proposed step size: 0.0008356108 New energy: -10089.8712795433 LBFGS step = 0.000835611 Function value and RMS = -10089.8712795433 0.0017827203 after 695 LBFGS steps Proposed step size: 0.0001526590 New energy: -10089.8712854143 LBFGS step = 0.000152659 Function value and RMS = -10089.8712854143 0.0014430926 after 696 LBFGS steps Proposed step size: 0.0004102513 New energy: -10089.8712929534 LBFGS step = 0.000410251 Function value and RMS = -10089.8712929534 0.0016441242 after 697 LBFGS steps Proposed step size: 0.0013700069 New energy: -10089.8713026419 LBFGS step = 0.001370007 Function value and RMS = -10089.8713026419 0.0019766606 after 698 LBFGS steps Proposed step size: 0.0021266663 New energy: -10089.8713126164 LBFGS step = 0.002126666 Function value and RMS = -10089.8713126164 0.0020172335 after 699 LBFGS steps Proposed step size: 0.0016262093 New energy: -10089.8713194756 LBFGS step = 0.001626209 Function value and RMS = -10089.8713194756 0.0017546409 after 700 LBFGS steps Proposed step size: 0.0003069857 New energy: -10089.8713244805 LBFGS step = 0.000306986 Function value and RMS = -10089.8713244805 0.0012643581 after 701 LBFGS steps Proposed step size: 0.0004922449 New energy: -10089.8713315325 LBFGS step = 0.000492245 Function value and RMS = -10089.8713315325 0.0013626739 after 702 LBFGS steps Proposed step size: 0.0008671141 New energy: -10089.8713377919 LBFGS step = 0.000867114 Function value and RMS = -10089.8713377919 0.0021181455 after 703 LBFGS steps Proposed step size: 0.0009800023 New energy: -10089.8713451913 LBFGS step = 0.000980002 Function value and RMS = -10089.8713451913 0.0013988867 after 704 LBFGS steps Proposed step size: 0.0008676599 New energy: -10089.8713515569 LBFGS step = 0.000867660 Function value and RMS = -10089.8713515569 0.0012095095 after 705 LBFGS steps Proposed step size: 0.0011491938 New energy: -10089.8713578265 LBFGS step = 0.001149194 Function value and RMS = -10089.8713578265 0.0017797659 after 706 LBFGS steps Proposed step size: 0.0008243484 New energy: -10089.8713643225 LBFGS step = 0.000824348 Function value and RMS = -10089.8713643225 0.0016086213 after 707 LBFGS steps Proposed step size: 0.0011493519 New energy: -10089.8713729801 LBFGS step = 0.001149352 Function value and RMS = -10089.8713729801 0.0014781541 after 708 LBFGS steps Proposed step size: 0.0015809430 New energy: -10089.8713786490 LBFGS step = 0.001580943 Function value and RMS = -10089.8713786490 0.0029440707 after 709 LBFGS steps Proposed step size: 0.0003293993 New energy: -10089.8713864964 LBFGS step = 0.000329399 Function value and RMS = -10089.8713864964 0.0014462628 after 710 LBFGS steps Proposed step size: 0.0003958332 New energy: -10089.8713925257 LBFGS step = 0.000395833 Function value and RMS = -10089.8713925257 0.0013510823 after 711 LBFGS steps Proposed step size: 0.0009052585 New energy: -10089.8713998143 LBFGS step = 0.000905259 Function value and RMS = -10089.8713998143 0.0015651564 after 712 LBFGS steps Proposed step size: 0.0014218177 New energy: -10089.8714093491 LBFGS step = 0.001421818 Function value and RMS = -10089.8714093491 0.0017708917 after 713 LBFGS steps Proposed step size: 0.0030601938 New energy: -10089.8714134330 LBFGS step = 0.003060194 Function value and RMS = -10089.8714134330 0.0033115123 after 714 LBFGS steps Proposed step size: 0.0003046199 New energy: -10089.8714242401 LBFGS step = 0.000304620 Function value and RMS = -10089.8714242401 0.0011352921 after 715 LBFGS steps Proposed step size: 0.0001052740 New energy: -10089.8714283323 LBFGS step = 0.000105274 Function value and RMS = -10089.8714283323 0.0011716008 after 716 LBFGS steps Proposed step size: 0.0006947909 New energy: -10089.8714355836 LBFGS step = 0.000694791 Function value and RMS = -10089.8714355836 0.0015265021 after 717 LBFGS steps Proposed step size: 0.0018319593 New energy: -10089.8714392912 LBFGS step = 0.001831959 Function value and RMS = -10089.8714392912 0.0039430377 after 718 LBFGS steps Proposed step size: 0.0007358758 New energy: -10089.8714507138 LBFGS step = 0.000735876 Function value and RMS = -10089.8714507138 0.0014728764 after 719 LBFGS steps Proposed step size: 0.0008195996 New energy: -10089.8714559777 LBFGS step = 0.000819600 Function value and RMS = -10089.8714559777 0.0010825292 after 720 LBFGS steps Proposed step size: 0.0012157471 New energy: -10089.8714617910 LBFGS step = 0.001215747 Function value and RMS = -10089.8714617910 0.0013810959 after 721 LBFGS steps Proposed step size: 0.0016321745 New energy: -10089.8714710381 LBFGS step = 0.001632175 Function value and RMS = -10089.8714710381 0.0017222228 after 722 LBFGS steps Proposed step size: 0.0038189872 New energy: -10089.8714718837 LBFGS step = 0.003818987 Function value and RMS = -10089.8714718837 0.0045815875 after 723 LBFGS steps Proposed step size: 0.0006514722 New energy: -10089.8714879844 LBFGS step = 0.000651472 Function value and RMS = -10089.8714879844 0.0012386679 after 724 LBFGS steps Proposed step size: 0.0002774017 New energy: -10089.8714918159 LBFGS step = 0.000277402 Function value and RMS = -10089.8714918159 0.0010677447 after 725 LBFGS steps Proposed step size: 0.0004509662 New energy: -10089.8714982383 LBFGS step = 0.000450966 Function value and RMS = -10089.8714982383 0.0013092729 after 726 LBFGS steps Proposed step size: 0.0014702394 New energy: -10089.8715064619 LBFGS step = 0.001470239 Function value and RMS = -10089.8715064619 0.0022353795 after 727 LBFGS steps Proposed step size: 0.0022168263 New energy: -10089.8715149350 LBFGS step = 0.002216826 Function value and RMS = -10089.8715149350 0.0015814254 after 728 LBFGS steps Proposed step size: 0.0009494381 New energy: -10089.8715208946 LBFGS step = 0.000949438 Function value and RMS = -10089.8715208946 0.0010797424 after 729 LBFGS steps Proposed step size: 0.0016661066 New energy: -10089.8715283480 LBFGS step = 0.001666107 Function value and RMS = -10089.8715283480 0.0015288147 after 730 LBFGS steps Proposed step size: 0.0011363579 New energy: -10089.8715334181 LBFGS step = 0.001136358 Function value and RMS = -10089.8715334181 0.0020653886 after 731 LBFGS steps Proposed step size: 0.0006181690 New energy: -10089.8715398544 LBFGS step = 0.000618169 Function value and RMS = -10089.8715398544 0.0016152101 after 732 LBFGS steps Proposed step size: 0.0020153150 New energy: -10089.8715523230 LBFGS step = 0.002015315 Function value and RMS = -10089.8715523230 0.0022499714 after 733 LBFGS steps Proposed step size: 0.0011069519 New energy: -10089.8715577703 LBFGS step = 0.001106952 Function value and RMS = -10089.8715577703 0.0023849215 after 734 LBFGS steps Proposed step size: 0.0000847162 New energy: -10089.8715625489 LBFGS step = 0.000084716 Function value and RMS = -10089.8715625489 0.0014701008 after 735 LBFGS steps Proposed step size: 0.0011469469 New energy: -10089.8715713546 LBFGS step = 0.001146947 Function value and RMS = -10089.8715713546 0.0011419949 after 736 LBFGS steps Proposed step size: 0.0012290386 New energy: -10089.8715766417 LBFGS step = 0.001229039 Function value and RMS = -10089.8715766417 0.0013553400 after 737 LBFGS steps Proposed step size: 0.0025044039 New energy: -10089.8715880336 LBFGS step = 0.002504404 Function value and RMS = -10089.8715880336 0.0024445061 after 738 LBFGS steps Proposed step size: 0.0037909677 New energy: -10089.8715975769 LBFGS step = 0.003790968 Function value and RMS = -10089.8715975769 0.0021918193 after 739 LBFGS steps Proposed step size: 0.0002873690 New energy: -10089.8716055565 LBFGS step = 0.000287369 Function value and RMS = -10089.8716055565 0.0011714501 after 740 LBFGS steps Proposed step size: 0.0002433153 New energy: -10089.8716127062 LBFGS step = 0.000243315 Function value and RMS = -10089.8716127062 0.0013979203 after 741 LBFGS steps Proposed step size: 0.0010476934 New energy: -10089.8716202928 LBFGS step = 0.001047693 Function value and RMS = -10089.8716202928 0.0020335249 after 742 LBFGS steps Proposed step size: 0.0025014094 New energy: -10089.8716327334 LBFGS step = 0.002501409 Function value and RMS = -10089.8716327334 0.0018713188 after 743 LBFGS steps Proposed step size: 0.0024089628 New energy: -10089.8716429155 LBFGS step = 0.002408963 Function value and RMS = -10089.8716429155 0.0018190316 after 744 LBFGS steps Proposed step size: 0.0025170119 New energy: -10089.8716529924 LBFGS step = 0.002517012 Function value and RMS = -10089.8716529924 0.0015872599 after 745 LBFGS steps Proposed step size: 0.0015035993 New energy: -10089.8716616239 LBFGS step = 0.001503599 Function value and RMS = -10089.8716616239 0.0017564330 after 746 LBFGS steps Proposed step size: 0.0018201572 New energy: -10089.8716717195 LBFGS step = 0.001820157 Function value and RMS = -10089.8716717195 0.0021261432 after 747 LBFGS steps Proposed step size: 0.0014628605 New energy: -10089.8716820898 LBFGS step = 0.001462861 Function value and RMS = -10089.8716820898 0.0016378427 after 748 LBFGS steps Proposed step size: 0.0007893652 New energy: -10089.8716902221 LBFGS step = 0.000789365 Function value and RMS = -10089.8716902221 0.0015111915 after 749 LBFGS steps Proposed step size: 0.0018047452 New energy: -10089.8717006836 LBFGS step = 0.001804745 Function value and RMS = -10089.8717006836 0.0022702026 after 750 LBFGS steps Proposed step size: 0.0019369419 New energy: -10089.8717103228 LBFGS step = 0.001936942 Function value and RMS = -10089.8717103228 0.0019868572 after 751 LBFGS steps Proposed step size: 0.0013330716 New energy: -10089.8717183517 LBFGS step = 0.001333072 Function value and RMS = -10089.8717183517 0.0015414126 after 752 LBFGS steps Proposed step size: 0.0027538787 New energy: -10089.8717297418 LBFGS step = 0.002753879 Function value and RMS = -10089.8717297418 0.0021888886 after 753 LBFGS steps Proposed step size: 0.0013755652 New energy: -10089.8717375724 LBFGS step = 0.001375565 Function value and RMS = -10089.8717375724 0.0019610115 after 754 LBFGS steps Proposed step size: 0.0006842690 New energy: -10089.8717448954 LBFGS step = 0.000684269 Function value and RMS = -10089.8717448954 0.0016289491 after 755 LBFGS steps Proposed step size: 0.0022660889 New energy: -10089.8717562538 LBFGS step = 0.002266089 Function value and RMS = -10089.8717562538 0.0024071024 after 756 LBFGS steps Proposed step size: 0.0009897587 New energy: -10089.8717631996 LBFGS step = 0.000989759 Function value and RMS = -10089.8717631996 0.0021980930 after 757 LBFGS steps Proposed step size: 0.0001817935 New energy: -10089.8717680676 LBFGS step = 0.000181794 Function value and RMS = -10089.8717680676 0.0015421984 after 758 LBFGS steps Proposed step size: 0.0018089954 New energy: -10089.8717797631 LBFGS step = 0.001808995 Function value and RMS = -10089.8717797631 0.0012924098 after 759 LBFGS steps Proposed step size: 0.0014296081 New energy: -10089.8717858829 LBFGS step = 0.001429608 Function value and RMS = -10089.8717858829 0.0017409369 after 760 LBFGS steps Proposed step size: 0.0031299424 New energy: -10089.8717981838 LBFGS step = 0.003129942 Function value and RMS = -10089.8717981838 0.0016951952 after 761 LBFGS steps Proposed step size: 0.0035826136 New energy: -10089.8718052246 LBFGS step = 0.003582614 Function value and RMS = -10089.8718052246 0.0042719313 after 762 LBFGS steps Proposed step size: 0.0007134841 New energy: -10089.8718196116 LBFGS step = 0.000713484 Function value and RMS = -10089.8718196116 0.0016365797 after 763 LBFGS steps Proposed step size: 0.0002734224 New energy: -10089.8718269728 LBFGS step = 0.000273422 Function value and RMS = -10089.8718269728 0.0011851969 after 764 LBFGS steps Proposed step size: 0.0009394916 New energy: -10089.8718340322 LBFGS step = 0.000939492 Function value and RMS = -10089.8718340322 0.0014403815 after 765 LBFGS steps Proposed step size: 0.0026840392 New energy: -10089.8718473511 LBFGS step = 0.002684039 Function value and RMS = -10089.8718473511 0.0022300660 after 766 LBFGS steps Proposed step size: 0.0047614813 New energy: -10089.8718524352 LBFGS step = 0.004761481 Function value and RMS = -10089.8718524352 0.0035352605 after 767 LBFGS steps Proposed step size: 0.0003391395 New energy: -10089.8718644464 LBFGS step = 0.000339139 Function value and RMS = -10089.8718644464 0.0011689624 after 768 LBFGS steps Proposed step size: 0.0002705145 New energy: -10089.8718688162 LBFGS step = 0.000270514 Function value and RMS = -10089.8718688162 0.0011348985 after 769 LBFGS steps Proposed step size: 0.0010919789 New energy: -10089.8718756279 LBFGS step = 0.001091979 Function value and RMS = -10089.8718756279 0.0014725713 after 770 LBFGS steps Proposed step size: 0.0022804061 New energy: -10089.8718813853 LBFGS step = 0.002280406 Function value and RMS = -10089.8718813853 0.0032749436 after 771 LBFGS steps Proposed step size: 0.0013023416 New energy: -10089.8718907693 LBFGS step = 0.001302342 Function value and RMS = -10089.8718907693 0.0013423055 after 772 LBFGS steps Proposed step size: 0.0008102090 New energy: -10089.8718955945 LBFGS step = 0.000810209 Function value and RMS = -10089.8718955945 0.0010578398 after 773 LBFGS steps Proposed step size: 0.0011813912 New energy: -10089.8719011974 LBFGS step = 0.001181391 Function value and RMS = -10089.8719011974 0.0013339488 after 774 LBFGS steps Proposed step size: 0.0018416994 New energy: -10089.8719090372 LBFGS step = 0.001841699 Function value and RMS = -10089.8719090372 0.0019068027 after 775 LBFGS steps Proposed step size: 0.0030047026 New energy: -10089.8719165567 LBFGS step = 0.003004703 Function value and RMS = -10089.8719165567 0.0022288973 after 776 LBFGS steps Proposed step size: 0.0002761249 New energy: -10089.8719238238 LBFGS step = 0.000276125 Function value and RMS = -10089.8719238238 0.0011745344 after 777 LBFGS steps Proposed step size: 0.0003772745 New energy: -10089.8719300423 LBFGS step = 0.000377274 Function value and RMS = -10089.8719300423 0.0013162772 after 778 LBFGS steps Proposed step size: 0.0008189840 New energy: -10089.8719354309 LBFGS step = 0.000818984 Function value and RMS = -10089.8719354309 0.0015664120 after 779 LBFGS steps Proposed step size: 0.0028894662 New energy: -10089.8719429066 LBFGS step = 0.002889466 Function value and RMS = -10089.8719429066 0.0029246397 after 780 LBFGS steps Proposed step size: 0.0012210997 New energy: -10089.8719517794 LBFGS step = 0.001221100 Function value and RMS = -10089.8719517794 0.0013049011 after 781 LBFGS steps Proposed step size: 0.0007446307 New energy: -10089.8719564006 LBFGS step = 0.000744631 Function value and RMS = -10089.8719564006 0.0012174564 after 782 LBFGS steps Proposed step size: 0.0013039393 New energy: -10089.8719626907 LBFGS step = 0.001303939 Function value and RMS = -10089.8719626907 0.0014825620 after 783 LBFGS steps Proposed step size: 0.0022424606 New energy: -10089.8719688421 LBFGS step = 0.002242461 Function value and RMS = -10089.8719688421 0.0027669776 after 784 LBFGS steps Proposed step size: 0.0009818453 New energy: -10089.8719767081 LBFGS step = 0.000981845 Function value and RMS = -10089.8719767081 0.0013862793 after 785 LBFGS steps Proposed step size: 0.0007076399 New energy: -10089.8719823910 LBFGS step = 0.000707640 Function value and RMS = -10089.8719823910 0.0010658045 after 786 LBFGS steps Proposed step size: 0.0007876994 New energy: -10089.8719871426 LBFGS step = 0.000787699 Function value and RMS = -10089.8719871426 0.0013103107 after 787 LBFGS steps Proposed step size: 0.0017990836 New energy: -10089.8719929289 LBFGS step = 0.001799084 Function value and RMS = -10089.8719929289 0.0022590199 after 788 LBFGS steps Proposed step size: 0.0014088423 New energy: -10089.8719998160 LBFGS step = 0.001408842 Function value and RMS = -10089.8719998160 0.0013342296 after 789 LBFGS steps Proposed step size: 0.0010511044 New energy: -10089.8720053378 LBFGS step = 0.001051104 Function value and RMS = -10089.8720053378 0.0010910281 after 790 LBFGS steps Proposed step size: 0.0013299126 New energy: -10089.8720109481 LBFGS step = 0.001329913 Function value and RMS = -10089.8720109481 0.0015046904 after 791 LBFGS steps Proposed step size: 0.0014514392 New energy: -10089.8720165854 LBFGS step = 0.001451439 Function value and RMS = -10089.8720165854 0.0017533721 after 792 LBFGS steps Proposed step size: 0.0009342960 New energy: -10089.8720225031 LBFGS step = 0.000934296 Function value and RMS = -10089.8720225031 0.0013182820 after 793 LBFGS steps Proposed step size: 0.0016118207 New energy: -10089.8720296593 LBFGS step = 0.001611821 Function value and RMS = -10089.8720296593 0.0017093306 after 794 LBFGS steps Proposed step size: 0.0007159880 New energy: -10089.8720347146 LBFGS step = 0.000715988 Function value and RMS = -10089.8720347146 0.0014774614 after 795 LBFGS steps Proposed step size: 0.0005945246 New energy: -10089.8720394922 LBFGS step = 0.000594525 Function value and RMS = -10089.8720394922 0.0014024734 after 796 LBFGS steps Proposed step size: 0.0025457642 New energy: -10089.8720493848 LBFGS step = 0.002545764 Function value and RMS = -10089.8720493848 0.0024434224 after 797 LBFGS steps Proposed step size: 0.0019127206 New energy: -10089.8720560567 LBFGS step = 0.001912721 Function value and RMS = -10089.8720560567 0.0019570863 after 798 LBFGS steps Proposed step size: 0.0001283441 New energy: -10089.8720604973 LBFGS step = 0.000128344 Function value and RMS = -10089.8720604973 0.0012345772 after 799 LBFGS steps Proposed step size: 0.0010459538 New energy: -10089.8720678166 LBFGS step = 0.001045954 Function value and RMS = -10089.8720678166 0.0011118217 after 800 LBFGS steps Proposed step size: 0.0013486912 New energy: -10089.8720736885 LBFGS step = 0.001348691 Function value and RMS = -10089.8720736885 0.0015521000 after 801 LBFGS steps Proposed step size: 0.0028745647 New energy: -10089.8720828164 LBFGS step = 0.002874565 Function value and RMS = -10089.8720828164 0.0019664020 after 802 LBFGS steps Proposed step size: 0.0016561944 New energy: -10089.8720906563 LBFGS step = 0.001656194 Function value and RMS = -10089.8720906563 0.0016275218 after 803 LBFGS steps Proposed step size: 0.0010876609 New energy: -10089.8720979234 LBFGS step = 0.001087661 Function value and RMS = -10089.8720979234 0.0013891404 after 804 LBFGS steps Proposed step size: 0.0012706650 New energy: -10089.8721059868 LBFGS step = 0.001270665 Function value and RMS = -10089.8721059868 0.0016780997 after 805 LBFGS steps Proposed step size: 0.0018577192 New energy: -10089.8721132707 LBFGS step = 0.001857719 Function value and RMS = -10089.8721132707 0.0021510979 after 806 LBFGS steps Proposed step size: 0.0012345441 New energy: -10089.8721206887 LBFGS step = 0.001234544 Function value and RMS = -10089.8721206887 0.0013542954 after 807 LBFGS steps Proposed step size: 0.0013767500 New energy: -10089.8721273998 LBFGS step = 0.001376750 Function value and RMS = -10089.8721273998 0.0011994367 after 808 LBFGS steps Proposed step size: 0.0013844215 New energy: -10089.8721332746 LBFGS step = 0.001384422 Function value and RMS = -10089.8721332746 0.0016190812 after 809 LBFGS steps Proposed step size: 0.0023213954 New energy: -10089.8721411265 LBFGS step = 0.002321395 Function value and RMS = -10089.8721411265 0.0016487348 after 810 LBFGS steps Proposed step size: 0.0010414026 New energy: -10089.8721479094 LBFGS step = 0.001041403 Function value and RMS = -10089.8721479094 0.0012934198 after 811 LBFGS steps Proposed step size: 0.0010270064 New energy: -10089.8721546615 LBFGS step = 0.001027006 Function value and RMS = -10089.8721546615 0.0013312331 after 812 LBFGS steps Proposed step size: 0.0009782856 New energy: -10089.8721596086 LBFGS step = 0.000978286 Function value and RMS = -10089.8721596086 0.0015844795 after 813 LBFGS steps Proposed step size: 0.0009348433 New energy: -10089.8721649032 LBFGS step = 0.000934843 Function value and RMS = -10089.8721649032 0.0011880756 after 814 LBFGS steps Proposed step size: 0.0015254363 New energy: -10089.8721705116 LBFGS step = 0.001525436 Function value and RMS = -10089.8721705116 0.0012758830 after 815 LBFGS steps Proposed step size: 0.0010472214 New energy: -10089.8721751487 LBFGS step = 0.001047221 Function value and RMS = -10089.8721751487 0.0013465348 after 816 LBFGS steps Proposed step size: 0.0010789419 New energy: -10089.8721805457 LBFGS step = 0.001078942 Function value and RMS = -10089.8721805457 0.0012511575 after 817 LBFGS steps Proposed step size: 0.0018784887 New energy: -10089.8721856968 LBFGS step = 0.001878489 Function value and RMS = -10089.8721856968 0.0023281777 after 818 LBFGS steps Proposed step size: 0.0004475807 New energy: -10089.8721917197 LBFGS step = 0.000447581 Function value and RMS = -10089.8721917197 0.0011350392 after 819 LBFGS steps Proposed step size: 0.0001908710 New energy: -10089.8721954646 LBFGS step = 0.000190871 Function value and RMS = -10089.8721954646 0.0011005585 after 820 LBFGS steps Proposed step size: 0.0008977936 New energy: -10089.8722011354 LBFGS step = 0.000897794 Function value and RMS = -10089.8722011354 0.0013287698 after 821 LBFGS steps Proposed step size: 0.0020222775 New energy: -10089.8722029431 LBFGS step = 0.002022277 Function value and RMS = -10089.8722029431 0.0031606913 after 822 LBFGS steps Proposed step size: 0.0002669057 New energy: -10089.8722094493 LBFGS step = 0.000266906 Function value and RMS = -10089.8722094493 0.0012025812 after 823 LBFGS steps Proposed step size: 0.0006510216 New energy: -10089.8722127881 LBFGS step = 0.000651022 Function value and RMS = -10089.8722127881 0.0008091660 after 824 LBFGS steps Proposed step size: 0.0010683307 New energy: -10089.8722164761 LBFGS step = 0.001068331 Function value and RMS = -10089.8722164761 0.0011434552 after 825 LBFGS steps Proposed step size: 0.0013089435 New energy: -10089.8722217465 LBFGS step = 0.001308944 Function value and RMS = -10089.8722217465 0.0012572322 after 826 LBFGS steps Proposed step size: 0.0029475656 New energy: -10089.8722243477 LBFGS step = 0.002947566 Function value and RMS = -10089.8722243477 0.0039418253 after 827 LBFGS steps Proposed step size: 0.0005946056 New energy: -10089.8722346099 LBFGS step = 0.000594606 Function value and RMS = -10089.8722346099 0.0011310557 after 828 LBFGS steps Proposed step size: 0.0001200289 New energy: -10089.8722379431 LBFGS step = 0.000120029 Function value and RMS = -10089.8722379431 0.0007341111 after 829 LBFGS steps Proposed step size: 0.0006297708 New energy: -10089.8722416600 LBFGS step = 0.000629771 Function value and RMS = -10089.8722416600 0.0009699650 after 830 LBFGS steps Proposed step size: 0.0011857554 New energy: -10089.8722473131 LBFGS step = 0.001185755 Function value and RMS = -10089.8722473131 0.0012396348 after 831 LBFGS steps Proposed step size: 0.0037402674 New energy: -10089.8722459814 LBFGS step = 0.003740267 Function value and RMS = -10089.8722459814 0.0039368123 after 832 LBFGS steps Proposed step size: 0.0004301900 New energy: -10089.8722578343 LBFGS step = 0.000430190 Function value and RMS = -10089.8722578343 0.0008724578 after 833 LBFGS steps Proposed step size: 0.0000706807 New energy: -10089.8722595861 LBFGS step = 0.000070681 Function value and RMS = -10089.8722595861 0.0007656553 after 834 LBFGS steps Proposed step size: 0.0008116141 New energy: -10089.8722637519 LBFGS step = 0.000811614 Function value and RMS = -10089.8722637519 0.0009685792 after 835 LBFGS steps Proposed step size: 0.0014977837 New energy: -10089.8722653501 LBFGS step = 0.001497784 Function value and RMS = -10089.8722653501 0.0026844666 after 836 LBFGS steps Proposed step size: 0.0004506871 New energy: -10089.8722706372 LBFGS step = 0.000450687 Function value and RMS = -10089.8722706372 0.0009724362 after 837 LBFGS steps Proposed step size: 0.0004297485 New energy: -10089.8722728686 LBFGS step = 0.000429749 Function value and RMS = -10089.8722728686 0.0007364456 after 838 LBFGS steps Proposed step size: 0.0007112929 New energy: -10089.8722756058 LBFGS step = 0.000711293 Function value and RMS = -10089.8722756058 0.0008933679 after 839 LBFGS steps Proposed step size: 0.0010819276 New energy: -10089.8722798284 LBFGS step = 0.001081928 Function value and RMS = -10089.8722798284 0.0011059822 after 840 LBFGS steps Proposed step size: 0.0023877077 New energy: -10089.8722795499 LBFGS step = 0.002387708 Function value and RMS = -10089.8722795499 0.0030371635 after 841 LBFGS steps Proposed step size: 0.0004533732 New energy: -10089.8722864995 LBFGS step = 0.000453373 Function value and RMS = -10089.8722864995 0.0007969944 after 842 LBFGS steps Proposed step size: 0.0001141454 New energy: -10089.8722880092 LBFGS step = 0.000114145 Function value and RMS = -10089.8722880092 0.0006776464 after 843 LBFGS steps Proposed step size: 0.0003576866 New energy: -10089.8722909046 LBFGS step = 0.000357687 Function value and RMS = -10089.8722909046 0.0008915614 after 844 LBFGS steps Proposed step size: 0.0009650150 New energy: -10089.8722943245 LBFGS step = 0.000965015 Function value and RMS = -10089.8722943245 0.0014154474 after 845 LBFGS steps Proposed step size: 0.0015191280 New energy: -10089.8722979091 LBFGS step = 0.001519128 Function value and RMS = -10089.8722979091 0.0011327304 after 846 LBFGS steps Proposed step size: 0.0005606562 New energy: -10089.8723004302 LBFGS step = 0.000560656 Function value and RMS = -10089.8723004302 0.0007193772 after 847 LBFGS steps Proposed step size: 0.0009287912 New energy: -10089.8723035464 LBFGS step = 0.000928791 Function value and RMS = -10089.8723035464 0.0009679501 after 848 LBFGS steps Proposed step size: 0.0007095552 New energy: -10089.8723058635 LBFGS step = 0.000709555 Function value and RMS = -10089.8723058635 0.0013211645 after 849 LBFGS steps Proposed step size: 0.0007348826 New energy: -10089.8723092666 LBFGS step = 0.000734883 Function value and RMS = -10089.8723092666 0.0011305297 after 850 LBFGS steps Proposed step size: 0.0020184695 New energy: -10089.8723137556 LBFGS step = 0.002018470 Function value and RMS = -10089.8723137556 0.0023207470 after 851 LBFGS steps Proposed step size: 0.0008841050 New energy: -10089.8723189645 LBFGS step = 0.000884105 Function value and RMS = -10089.8723189645 0.0009678440 after 852 LBFGS steps Proposed step size: 0.0000830342 New energy: -10089.8723211577 LBFGS step = 0.000083034 Function value and RMS = -10089.8723211577 0.0008437777 after 853 LBFGS steps Proposed step size: 0.0009425059 New energy: -10089.8723263191 LBFGS step = 0.000942506 Function value and RMS = -10089.8723263191 0.0017522553 after 854 LBFGS steps Proposed step size: 0.0018267765 New energy: -10089.8723305110 LBFGS step = 0.001826777 Function value and RMS = -10089.8723305110 0.0015506375 after 855 LBFGS steps Proposed step size: 0.0005611099 New energy: -10089.8723337408 LBFGS step = 0.000561110 Function value and RMS = -10089.8723337408 0.0009801837 after 856 LBFGS steps Proposed step size: 0.0017908262 New energy: -10089.8723391863 LBFGS step = 0.001790826 Function value and RMS = -10089.8723391863 0.0008931795 after 857 LBFGS steps Proposed step size: 0.0013745146 New energy: -10089.8723429730 LBFGS step = 0.001374515 Function value and RMS = -10089.8723429730 0.0013420479 after 858 LBFGS steps Proposed step size: 0.0016871586 New energy: -10089.8723481875 LBFGS step = 0.001687159 Function value and RMS = -10089.8723481875 0.0011099885 after 859 LBFGS steps Proposed step size: 0.0012521129 New energy: -10089.8723527016 LBFGS step = 0.001252113 Function value and RMS = -10089.8723527016 0.0015181587 after 860 LBFGS steps Proposed step size: 0.0009292113 New energy: -10089.8723576982 LBFGS step = 0.000929211 Function value and RMS = -10089.8723576982 0.0010290142 after 861 LBFGS steps Proposed step size: 0.0006542783 New energy: -10089.8723622253 LBFGS step = 0.000654278 Function value and RMS = -10089.8723622253 0.0010684654 after 862 LBFGS steps Proposed step size: 0.0017895155 New energy: -10089.8723655939 LBFGS step = 0.001789515 Function value and RMS = -10089.8723655939 0.0024726298 after 863 LBFGS steps Proposed step size: 0.0009187397 New energy: -10089.8723711288 LBFGS step = 0.000918740 Function value and RMS = -10089.8723711288 0.0009539026 after 864 LBFGS steps Proposed step size: 0.0007270898 New energy: -10089.8723736657 LBFGS step = 0.000727090 Function value and RMS = -10089.8723736657 0.0008579083 after 865 LBFGS steps Proposed step size: 0.0012615035 New energy: -10089.8723775363 LBFGS step = 0.001261503 Function value and RMS = -10089.8723775363 0.0010394731 after 866 LBFGS steps Proposed step size: 0.0017516711 New energy: -10089.8723817309 LBFGS step = 0.001751671 Function value and RMS = -10089.8723817309 0.0020225069 after 867 LBFGS steps Proposed step size: 0.0012422594 New energy: -10089.8723870302 LBFGS step = 0.001242259 Function value and RMS = -10089.8723870302 0.0011335921 after 868 LBFGS steps Proposed step size: 0.0007850008 New energy: -10089.8723915517 LBFGS step = 0.000785001 Function value and RMS = -10089.8723915517 0.0008699816 after 869 LBFGS steps Proposed step size: 0.0008339681 New energy: -10089.8723952416 LBFGS step = 0.000833968 Function value and RMS = -10089.8723952416 0.0013873279 after 870 LBFGS steps Proposed step size: 0.0009046415 New energy: -10089.8723989809 LBFGS step = 0.000904641 Function value and RMS = -10089.8723989809 0.0011705238 after 871 LBFGS steps Proposed step size: 0.0011259073 New energy: -10089.8724032417 LBFGS step = 0.001125907 Function value and RMS = -10089.8724032417 0.0010264007 after 872 LBFGS steps Proposed step size: 0.0022388114 New energy: -10089.8724078704 LBFGS step = 0.002238811 Function value and RMS = -10089.8724078704 0.0018053350 after 873 LBFGS steps Proposed step size: 0.0010798002 New energy: -10089.8724120911 LBFGS step = 0.001079800 Function value and RMS = -10089.8724120911 0.0011413838 after 874 LBFGS steps Proposed step size: 0.0003959950 New energy: -10089.8724148655 LBFGS step = 0.000395995 Function value and RMS = -10089.8724148655 0.0009824623 after 875 LBFGS steps Proposed step size: 0.0011066144 New energy: -10089.8724200344 LBFGS step = 0.001106614 Function value and RMS = -10089.8724200344 0.0013614485 after 876 LBFGS steps Proposed step size: 0.0014095874 New energy: -10089.8724232186 LBFGS step = 0.001409587 Function value and RMS = -10089.8724232186 0.0017829259 after 877 LBFGS steps Proposed step size: 0.0003093626 New energy: -10089.8724265490 LBFGS step = 0.000309363 Function value and RMS = -10089.8724265490 0.0011248618 after 878 LBFGS steps Proposed step size: 0.0013068434 New energy: -10089.8724322012 LBFGS step = 0.001306843 Function value and RMS = -10089.8724322012 0.0009221899 after 879 LBFGS steps Proposed step size: 0.0011759296 New energy: -10089.8724353509 LBFGS step = 0.001175930 Function value and RMS = -10089.8724353509 0.0010723177 after 880 LBFGS steps Proposed step size: 0.0034924887 New energy: -10089.8724388406 LBFGS step = 0.003492489 Function value and RMS = -10089.8724388406 0.0024611370 after 881 LBFGS steps Proposed step size: 0.0005832109 New energy: -10089.8724446092 LBFGS step = 0.000583211 Function value and RMS = -10089.8724446092 0.0009116329 after 882 LBFGS steps Proposed step size: 0.0000747620 New energy: -10089.8724468397 LBFGS step = 0.000074762 Function value and RMS = -10089.8724468397 0.0008723011 after 883 LBFGS steps Proposed step size: 0.0008272967 New energy: -10089.8724510707 LBFGS step = 0.000827297 Function value and RMS = -10089.8724510707 0.0010786237 after 884 LBFGS steps Proposed step size: 0.0021449309 New energy: -10089.8724515317 LBFGS step = 0.002144931 Function value and RMS = -10089.8724515317 0.0030787425 after 885 LBFGS steps Proposed step size: 0.0001440320 New energy: -10089.8724574661 LBFGS step = 0.000144032 Function value and RMS = -10089.8724574661 0.0010259737 after 886 LBFGS steps Proposed step size: 0.0005091629 New energy: -10089.8724596510 LBFGS step = 0.000509163 Function value and RMS = -10089.8724596510 0.0007120488 after 887 LBFGS steps Proposed step size: 0.0011033607 New energy: -10089.8724624924 LBFGS step = 0.001103361 Function value and RMS = -10089.8724624924 0.0009468388 after 888 LBFGS steps Proposed step size: 0.0012548440 New energy: -10089.8724665372 LBFGS step = 0.001254844 Function value and RMS = -10089.8724665372 0.0010831540 after 889 LBFGS steps Proposed step size: 0.0029345708 New energy: -10089.8724677851 LBFGS step = 0.002934571 Function value and RMS = -10089.8724677851 0.0035662945 after 890 LBFGS steps Proposed step size: 0.0002595025 New energy: -10089.8724762397 LBFGS step = 0.000259503 Function value and RMS = -10089.8724762397 0.0009985904 after 891 LBFGS steps Proposed step size: 0.0001804920 New energy: -10089.8724786015 LBFGS step = 0.000180492 Function value and RMS = -10089.8724786015 0.0006800595 after 892 LBFGS steps Proposed step size: 0.0004211662 New energy: -10089.8724818612 LBFGS step = 0.000421166 Function value and RMS = -10089.8724818612 0.0009005468 after 893 LBFGS steps Proposed step size: 0.0010782255 New energy: -10089.8724858575 LBFGS step = 0.001078226 Function value and RMS = -10089.8724858575 0.0012899836 after 894 LBFGS steps Proposed step size: 0.0023499258 New energy: -10089.8724903082 LBFGS step = 0.002349926 Function value and RMS = -10089.8724903082 0.0015078437 after 895 LBFGS steps Proposed step size: 0.0006936650 New energy: -10089.8724944945 LBFGS step = 0.000693665 Function value and RMS = -10089.8724944945 0.0008595204 after 896 LBFGS steps Proposed step size: 0.0008404867 New energy: -10089.8724979330 LBFGS step = 0.000840487 Function value and RMS = -10089.8724979330 0.0010244326 after 897 LBFGS steps Proposed step size: 0.0010083903 New energy: -10089.8725017617 LBFGS step = 0.001008390 Function value and RMS = -10089.8725017617 0.0012934369 after 898 LBFGS steps Proposed step size: 0.0022120186 New energy: -10089.8725058883 LBFGS step = 0.002212019 Function value and RMS = -10089.8725058883 0.0020128469 after 899 LBFGS steps Proposed step size: 0.0004434295 New energy: -10089.8725106977 LBFGS step = 0.000443430 Function value and RMS = -10089.8725106977 0.0009321539 after 900 LBFGS steps Proposed step size: 0.0004280545 New energy: -10089.8725139592 LBFGS step = 0.000428054 Function value and RMS = -10089.8725139592 0.0009863731 after 901 LBFGS steps Proposed step size: 0.0008988547 New energy: -10089.8725177236 LBFGS step = 0.000898855 Function value and RMS = -10089.8725177236 0.0012011909 after 902 LBFGS steps Proposed step size: 0.0027274934 New energy: -10089.8725196626 LBFGS step = 0.002727493 Function value and RMS = -10089.8725196626 0.0030577993 after 903 LBFGS steps Proposed step size: 0.0003218069 New energy: -10089.8725262713 LBFGS step = 0.000321807 Function value and RMS = -10089.8725262713 0.0010305971 after 904 LBFGS steps Proposed step size: 0.0004656450 New energy: -10089.8725287868 LBFGS step = 0.000465645 Function value and RMS = -10089.8725287868 0.0007596002 after 905 LBFGS steps Proposed step size: 0.0009353103 New energy: -10089.8725315798 LBFGS step = 0.000935310 Function value and RMS = -10089.8725315798 0.0009773470 after 906 LBFGS steps Proposed step size: 0.0013125183 New energy: -10089.8725359039 LBFGS step = 0.001312518 Function value and RMS = -10089.8725359039 0.0011380152 after 907 LBFGS steps Proposed step size: 0.0033411377 New energy: -10089.8725340459 LBFGS step = 0.003341138 Function value and RMS = -10089.8725340459 0.0037490065 after 908 LBFGS steps Proposed step size: 0.0005063098 New energy: -10089.8725434523 LBFGS step = 0.000506310 Function value and RMS = -10089.8725434523 0.0008709284 after 909 LBFGS steps Proposed step size: 0.0001208436 New energy: -10089.8725451911 LBFGS step = 0.000120844 Function value and RMS = -10089.8725451911 0.0006983074 after 910 LBFGS steps Proposed step size: 0.0006173889 New energy: -10089.8725487152 LBFGS step = 0.000617389 Function value and RMS = -10089.8725487152 0.0009649944 after 911 LBFGS steps Proposed step size: 0.0012067226 New energy: -10089.8725527292 LBFGS step = 0.001206723 Function value and RMS = -10089.8725527292 0.0013148776 after 912 LBFGS steps Proposed step size: 0.0026931280 New energy: -10089.8725570515 LBFGS step = 0.002693128 Function value and RMS = -10089.8725570515 0.0014943029 after 913 LBFGS steps Proposed step size: 0.0007575630 New energy: -10089.8725608354 LBFGS step = 0.000757563 Function value and RMS = -10089.8725608354 0.0008670578 after 914 LBFGS steps Proposed step size: 0.0007654990 New energy: -10089.8725639991 LBFGS step = 0.000765499 Function value and RMS = -10089.8725639991 0.0009651492 after 915 LBFGS steps Proposed step size: 0.0008807040 New energy: -10089.8725666888 LBFGS step = 0.000880704 Function value and RMS = -10089.8725666888 0.0010903116 after 916 LBFGS steps Proposed step size: 0.0018967963 New energy: -10089.8725704551 LBFGS step = 0.001896796 Function value and RMS = -10089.8725704551 0.0015308355 after 917 LBFGS steps Proposed step size: 0.0006734924 New energy: -10089.8725736961 LBFGS step = 0.000673492 Function value and RMS = -10089.8725736961 0.0009223965 after 918 LBFGS steps Proposed step size: 0.0003576172 New energy: -10089.8725759462 LBFGS step = 0.000357617 Function value and RMS = -10089.8725759462 0.0008663890 after 919 LBFGS steps Proposed step size: 0.0007454787 New energy: -10089.8725790065 LBFGS step = 0.000745479 Function value and RMS = -10089.8725790065 0.0009982853 after 920 LBFGS steps Proposed step size: 0.0019464580 New energy: -10089.8725812240 LBFGS step = 0.001946458 Function value and RMS = -10089.8725812240 0.0023844251 after 921 LBFGS steps Proposed step size: 0.0006106229 New energy: -10089.8725857828 LBFGS step = 0.000610623 Function value and RMS = -10089.8725857828 0.0010089187 after 922 LBFGS steps Proposed step size: 0.0007059965 New energy: -10089.8725883951 LBFGS step = 0.000705996 Function value and RMS = -10089.8725883951 0.0007388491 after 923 LBFGS steps Proposed step size: 0.0008901708 New energy: -10089.8725907085 LBFGS step = 0.000890171 Function value and RMS = -10089.8725907085 0.0008941340 after 924 LBFGS steps Proposed step size: 0.0013784874 New energy: -10089.8725946443 LBFGS step = 0.001378487 Function value and RMS = -10089.8725946443 0.0011299805 after 925 LBFGS steps Proposed step size: 0.0028858092 New energy: -10089.8725953503 LBFGS step = 0.002885809 Function value and RMS = -10089.8725953503 0.0025838771 after 926 LBFGS steps Proposed step size: 0.0004806615 New energy: -10089.8726007622 LBFGS step = 0.000480662 Function value and RMS = -10089.8726007622 0.0007785800 after 927 LBFGS steps Proposed step size: 0.0001427026 New energy: -10089.8726024963 LBFGS step = 0.000142703 Function value and RMS = -10089.8726024963 0.0007427191 after 928 LBFGS steps Proposed step size: 0.0005406432 New energy: -10089.8726057401 LBFGS step = 0.000540643 Function value and RMS = -10089.8726057401 0.0010148837 after 929 LBFGS steps Proposed step size: 0.0014329675 New energy: -10089.8726096349 LBFGS step = 0.001432967 Function value and RMS = -10089.8726096349 0.0015560741 after 930 LBFGS steps Proposed step size: 0.0022688210 New energy: -10089.8726136358 LBFGS step = 0.002268821 Function value and RMS = -10089.8726136358 0.0011091103 after 931 LBFGS steps Proposed step size: 0.0008313000 New energy: -10089.8726163441 LBFGS step = 0.000831300 Function value and RMS = -10089.8726163441 0.0007395705 after 932 LBFGS steps Proposed step size: 0.0012588996 New energy: -10089.8726198664 LBFGS step = 0.001258900 Function value and RMS = -10089.8726198664 0.0011014017 after 933 LBFGS steps Proposed step size: 0.0009685806 New energy: -10089.8726221891 LBFGS step = 0.000968581 Function value and RMS = -10089.8726221891 0.0011606530 after 934 LBFGS steps Proposed step size: 0.0007936566 New energy: -10089.8726252010 LBFGS step = 0.000793657 Function value and RMS = -10089.8726252010 0.0009287238 after 935 LBFGS steps Proposed step size: 0.0014977983 New energy: -10089.8726277789 LBFGS step = 0.001497798 Function value and RMS = -10089.8726277789 0.0020352416 after 936 LBFGS steps Proposed step size: 0.0003826852 New energy: -10089.8726313589 LBFGS step = 0.000382685 Function value and RMS = -10089.8726313589 0.0008626505 after 937 LBFGS steps Proposed step size: 0.0000497379 New energy: -10089.8726327559 LBFGS step = 0.000049738 Function value and RMS = -10089.8726327559 0.0007683338 after 938 LBFGS steps Proposed step size: 0.0011976870 New energy: -10089.8726370279 LBFGS step = 0.001197687 Function value and RMS = -10089.8726370279 0.0010574780 after 939 LBFGS steps Proposed step size: 0.0020612740 New energy: -10089.8726372458 LBFGS step = 0.002061274 Function value and RMS = -10089.8726372458 0.0023973782 after 940 LBFGS steps Proposed step size: 0.0001375290 New energy: -10089.8726408826 LBFGS step = 0.000137529 Function value and RMS = -10089.8726408826 0.0008401312 after 941 LBFGS steps Proposed step size: 0.0004349326 New energy: -10089.8726425329 LBFGS step = 0.000434933 Function value and RMS = -10089.8726425329 0.0006267791 after 942 LBFGS steps Proposed step size: 0.0011289457 New energy: -10089.8726451648 LBFGS step = 0.001128946 Function value and RMS = -10089.8726451648 0.0008637197 after 943 LBFGS steps Proposed step size: 0.0010418683 New energy: -10089.8726480398 LBFGS step = 0.001041868 Function value and RMS = -10089.8726480398 0.0009015442 after 944 LBFGS steps Proposed step size: 0.0030009511 New energy: -10089.8726443676 LBFGS step = 0.003000951 Function value and RMS = -10089.8726443676 0.0038067076 after 945 LBFGS steps Proposed step size: 0.0009883632 New energy: -10089.8726528035 LBFGS step = 0.000988363 Function value and RMS = -10089.8726528035 0.0007906954 after 946 LBFGS steps Proposed step size: 0.0000856719 New energy: -10089.8726541167 LBFGS step = 0.000085672 Function value and RMS = -10089.8726541167 0.0005778605 after 947 LBFGS steps Proposed step size: 0.0006474380 New energy: -10089.8726571640 LBFGS step = 0.000647438 Function value and RMS = -10089.8726571640 0.0008123452 after 948 LBFGS steps Proposed step size: 0.0010898787 New energy: -10089.8726600502 LBFGS step = 0.001089879 Function value and RMS = -10089.8726600502 0.0009098386 after 949 LBFGS steps Proposed step size: 0.0035936449 New energy: -10089.8726571836 LBFGS step = 0.003593645 Function value and RMS = -10089.8726571836 0.0035146863 after 950 LBFGS steps Proposed step size: 0.0006816109 New energy: -10089.8726655766 LBFGS step = 0.000681611 Function value and RMS = -10089.8726655766 0.0006795262 after 951 LBFGS steps Proposed step size: 0.0000459911 New energy: -10089.8726667687 LBFGS step = 0.000045991 Function value and RMS = -10089.8726667687 0.0005882042 after 952 LBFGS steps Proposed step size: 0.0006410977 New energy: -10089.8726696754 LBFGS step = 0.000641098 Function value and RMS = -10089.8726696754 0.0008179008 after 953 LBFGS steps Proposed step size: 0.0010146658 New energy: -10089.8726708954 LBFGS step = 0.001014666 Function value and RMS = -10089.8726708954 0.0020579833 after 954 LBFGS steps Proposed step size: 0.0004518599 New energy: -10089.8726740964 LBFGS step = 0.000451860 Function value and RMS = -10089.8726740964 0.0008509038 after 955 LBFGS steps Proposed step size: 0.0005908352 New energy: -10089.8726761024 LBFGS step = 0.000590835 Function value and RMS = -10089.8726761024 0.0006147283 after 956 LBFGS steps Proposed step size: 0.0007713865 New energy: -10089.8726779437 LBFGS step = 0.000771386 Function value and RMS = -10089.8726779437 0.0007685155 after 957 LBFGS steps Proposed step size: 0.0011557547 New energy: -10089.8726810170 LBFGS step = 0.001155755 Function value and RMS = -10089.8726810170 0.0008517613 after 958 LBFGS steps Proposed step size: 0.0026524636 New energy: -10089.8726750100 LBFGS step = 0.002652464 Function value and RMS = -10089.8726750100 0.0041893796 after 959 LBFGS steps Proposed step size: 0.0007390030 New energy: -10089.8726853738 LBFGS step = 0.000739003 Function value and RMS = -10089.8726853738 0.0007147472 after 960 LBFGS steps Proposed step size: 0.0000576594 New energy: -10089.8726863246 LBFGS step = 0.000057659 Function value and RMS = -10089.8726863246 0.0005540852 after 961 LBFGS steps Proposed step size: 0.0005478177 New energy: -10089.8726890562 LBFGS step = 0.000547818 Function value and RMS = -10089.8726890562 0.0007136260 after 962 LBFGS steps Proposed step size: 0.0010023307 New energy: -10089.8726918418 LBFGS step = 0.001002331 Function value and RMS = -10089.8726918418 0.0008995697 after 963 LBFGS steps Proposed step size: 0.0027700764 New energy: -10089.8726914153 LBFGS step = 0.002770076 Function value and RMS = -10089.8726914153 0.0026308756 after 964 LBFGS steps Proposed step size: 0.0002801915 New energy: -10089.8726967154 LBFGS step = 0.000280191 Function value and RMS = -10089.8726967154 0.0006629011 after 965 LBFGS steps Proposed step size: 0.0001297472 New energy: -10089.8726977762 LBFGS step = 0.000129747 Function value and RMS = -10089.8726977762 0.0005865221 after 966 LBFGS steps Proposed step size: 0.0007555517 New energy: -10089.8727002684 LBFGS step = 0.000755552 Function value and RMS = -10089.8727002684 0.0008153723 after 967 LBFGS steps Proposed step size: 0.0012213982 New energy: -10089.8727024440 LBFGS step = 0.001221398 Function value and RMS = -10089.8727024440 0.0016115320 after 968 LBFGS steps Proposed step size: 0.0009768158 New energy: -10089.8727052957 LBFGS step = 0.000976816 Function value and RMS = -10089.8727052957 0.0008335337 after 969 LBFGS steps Proposed step size: 0.0007654774 New energy: -10089.8727074349 LBFGS step = 0.000765477 Function value and RMS = -10089.8727074349 0.0006343983 after 970 LBFGS steps Proposed step size: 0.0007614815 New energy: -10089.8727093814 LBFGS step = 0.000761482 Function value and RMS = -10089.8727093814 0.0008176487 after 971 LBFGS steps Proposed step size: 0.0013318291 New energy: -10089.8727113781 LBFGS step = 0.001331829 Function value and RMS = -10089.8727113781 0.0013875592 after 972 LBFGS steps Proposed step size: 0.0005907079 New energy: -10089.8727137307 LBFGS step = 0.000590708 Function value and RMS = -10089.8727137307 0.0007905964 after 973 LBFGS steps Proposed step size: 0.0005481813 New energy: -10089.8727158513 LBFGS step = 0.000548181 Function value and RMS = -10089.8727158513 0.0006437503 after 974 LBFGS steps Proposed step size: 0.0005941875 New energy: -10089.8727176180 LBFGS step = 0.000594188 Function value and RMS = -10089.8727176180 0.0007632944 after 975 LBFGS steps Proposed step size: 0.0012295332 New energy: -10089.8727193009 LBFGS step = 0.001229533 Function value and RMS = -10089.8727193009 0.0014301151 after 976 LBFGS steps Proposed step size: 0.0004837655 New energy: -10089.8727215221 LBFGS step = 0.000483765 Function value and RMS = -10089.8727215221 0.0007138995 after 977 LBFGS steps Proposed step size: 0.0004227818 New energy: -10089.8727231668 LBFGS step = 0.000422782 Function value and RMS = -10089.8727231668 0.0006403463 after 978 LBFGS steps Proposed step size: 0.0006199518 New energy: -10089.8727248209 LBFGS step = 0.000619952 Function value and RMS = -10089.8727248209 0.0007488236 after 979 LBFGS steps Proposed step size: 0.0012364927 New energy: -10089.8727267748 LBFGS step = 0.001236493 Function value and RMS = -10089.8727267748 0.0014072739 after 980 LBFGS steps Proposed step size: 0.0009089656 New energy: -10089.8727295315 LBFGS step = 0.000908966 Function value and RMS = -10089.8727295315 0.0008013730 after 981 LBFGS steps Proposed step size: 0.0006972214 New energy: -10089.8727316940 LBFGS step = 0.000697221 Function value and RMS = -10089.8727316940 0.0007011402 after 982 LBFGS steps Proposed step size: 0.0009886559 New energy: -10089.8727342961 LBFGS step = 0.000988656 Function value and RMS = -10089.8727342961 0.0009588251 after 983 LBFGS steps Proposed step size: 0.0014343500 New energy: -10089.8727359409 LBFGS step = 0.001434350 Function value and RMS = -10089.8727359409 0.0014718566 after 984 LBFGS steps Proposed step size: 0.0002161739 New energy: -10089.8727382114 LBFGS step = 0.000216174 Function value and RMS = -10089.8727382114 0.0007283160 after 985 LBFGS steps Proposed step size: 0.0004753475 New energy: -10089.8727400638 LBFGS step = 0.000475348 Function value and RMS = -10089.8727400638 0.0006267017 after 986 LBFGS steps Proposed step size: 0.0005410439 New energy: -10089.8727415092 LBFGS step = 0.000541044 Function value and RMS = -10089.8727415092 0.0007150698 after 987 LBFGS steps Proposed step size: 0.0014486787 New energy: -10089.8727431931 LBFGS step = 0.001448679 Function value and RMS = -10089.8727431931 0.0019085145 after 988 LBFGS steps Proposed step size: 0.0007374256 New energy: -10089.8727461575 LBFGS step = 0.000737426 Function value and RMS = -10089.8727461575 0.0007454312 after 989 LBFGS steps Proposed step size: 0.0002957933 New energy: -10089.8727476131 LBFGS step = 0.000295793 Function value and RMS = -10089.8727476131 0.0006005938 after 990 LBFGS steps Proposed step size: 0.0005664827 New energy: -10089.8727494860 LBFGS step = 0.000566483 Function value and RMS = -10089.8727494860 0.0007480853 after 991 LBFGS steps Proposed step size: 0.0009868287 New energy: -10089.8727520201 LBFGS step = 0.000986829 Function value and RMS = -10089.8727520201 0.0010375997 after 992 LBFGS steps Proposed step size: 0.0019093924 New energy: -10089.8727545310 LBFGS step = 0.001909392 Function value and RMS = -10089.8727545310 0.0012841519 after 993 LBFGS steps Proposed step size: 0.0002040921 New energy: -10089.8727569683 LBFGS step = 0.000204092 Function value and RMS = -10089.8727569683 0.0006445760 after 994 LBFGS steps Proposed step size: 0.0002854664 New energy: -10089.8727587527 LBFGS step = 0.000285466 Function value and RMS = -10089.8727587527 0.0007415541 after 995 LBFGS steps Proposed step size: 0.0005884621 New energy: -10089.8727607056 LBFGS step = 0.000588462 Function value and RMS = -10089.8727607056 0.0008684113 after 996 LBFGS steps Proposed step size: 0.0020014030 New energy: -10089.8727618465 LBFGS step = 0.002001403 Function value and RMS = -10089.8727618465 0.0022337614 after 997 LBFGS steps Proposed step size: 0.0003186770 New energy: -10089.8727656882 LBFGS step = 0.000318677 Function value and RMS = -10089.8727656882 0.0007226936 after 998 LBFGS steps Proposed step size: 0.0002853947 New energy: -10089.8727669772 LBFGS step = 0.000285395 Function value and RMS = -10089.8727669772 0.0006018757 after 999 LBFGS steps Proposed step size: 0.0007487100 New energy: -10089.8727689488 LBFGS step = 0.000748710 Function value and RMS = -10089.8727689488 0.0008072006 after 1000 LBFGS steps Proposed step size: 0.0012240949 New energy: -10089.8727716170 LBFGS step = 0.001224095 Function value and RMS = -10089.8727716170 0.0012003885 after 1001 LBFGS steps Proposed step size: 0.0016962768 New energy: -10089.8727744091 LBFGS step = 0.001696277 Function value and RMS = -10089.8727744091 0.0010055226 after 1002 LBFGS steps Proposed step size: 0.0003670136 New energy: -10089.8727765055 LBFGS step = 0.000367014 Function value and RMS = -10089.8727765055 0.0006472378 after 1003 LBFGS steps Proposed step size: 0.0003421576 New energy: -10089.8727786215 LBFGS step = 0.000342158 Function value and RMS = -10089.8727786215 0.0008183407 after 1004 LBFGS steps Proposed step size: 0.0004934026 New energy: -10089.8727802467 LBFGS step = 0.000493403 Function value and RMS = -10089.8727802467 0.0010010024 after 1005 LBFGS steps Proposed step size: 0.0009525345 New energy: -10089.8727828255 LBFGS step = 0.000952535 Function value and RMS = -10089.8727828255 0.0008739216 after 1006 LBFGS steps Proposed step size: 0.0022709208 New energy: -10089.8727839384 LBFGS step = 0.002270921 Function value and RMS = -10089.8727839384 0.0024174258 after 1007 LBFGS steps Proposed step size: 0.0003723822 New energy: -10089.8727879291 LBFGS step = 0.000372382 Function value and RMS = -10089.8727879291 0.0007207013 after 1008 LBFGS steps Proposed step size: 0.0000974162 New energy: -10089.8727891427 LBFGS step = 0.000097416 Function value and RMS = -10089.8727891427 0.0005965763 after 1009 LBFGS steps Proposed step size: 0.0007389988 New energy: -10089.8727913955 LBFGS step = 0.000738999 Function value and RMS = -10089.8727913955 0.0007434156 after 1010 LBFGS steps Proposed step size: 0.0010461051 New energy: -10089.8727936903 LBFGS step = 0.001046105 Function value and RMS = -10089.8727936903 0.0012204989 after 1011 LBFGS steps Proposed step size: 0.0013552494 New energy: -10089.8727965215 LBFGS step = 0.001355249 Function value and RMS = -10089.8727965215 0.0007344737 after 1012 LBFGS steps Proposed step size: 0.0008016647 New energy: -10089.8727984997 LBFGS step = 0.000801665 Function value and RMS = -10089.8727984997 0.0006130262 after 1013 LBFGS steps Proposed step size: 0.0012626995 New energy: -10089.8728003865 LBFGS step = 0.001262699 Function value and RMS = -10089.8728003865 0.0013577165 after 1014 LBFGS steps Proposed step size: 0.0003380654 New energy: -10089.8728022855 LBFGS step = 0.000338065 Function value and RMS = -10089.8728022855 0.0007695712 after 1015 LBFGS steps Proposed step size: 0.0002444073 New energy: -10089.8728038101 LBFGS step = 0.000244407 Function value and RMS = -10089.8728038101 0.0006993634 after 1016 LBFGS steps Proposed step size: 0.0008132656 New energy: -10089.8728059549 LBFGS step = 0.000813266 Function value and RMS = -10089.8728059549 0.0007821312 after 1017 LBFGS steps Proposed step size: 0.0011564447 New energy: -10089.8728075055 LBFGS step = 0.001156445 Function value and RMS = -10089.8728075055 0.0013767994 after 1018 LBFGS steps Proposed step size: 0.0007097722 New energy: -10089.8728095004 LBFGS step = 0.000709772 Function value and RMS = -10089.8728095004 0.0007469665 after 1019 LBFGS steps Proposed step size: 0.0007912838 New energy: -10089.8728113836 LBFGS step = 0.000791284 Function value and RMS = -10089.8728113836 0.0005634146 after 1020 LBFGS steps Proposed step size: 0.0005740679 New energy: -10089.8728125682 LBFGS step = 0.000574068 Function value and RMS = -10089.8728125682 0.0006653535 after 1021 LBFGS steps Proposed step size: 0.0010921773 New energy: -10089.8728138926 LBFGS step = 0.001092177 Function value and RMS = -10089.8728138926 0.0013146486 after 1022 LBFGS steps Proposed step size: 0.0003608000 New energy: -10089.8728156546 LBFGS step = 0.000360800 Function value and RMS = -10089.8728156546 0.0006053663 after 1023 LBFGS steps Proposed step size: 0.0001906593 New energy: -10089.8728168001 LBFGS step = 0.000190659 Function value and RMS = -10089.8728168001 0.0005129883 after 1024 LBFGS steps Proposed step size: 0.0003757559 New energy: -10089.8728180379 LBFGS step = 0.000375756 Function value and RMS = -10089.8728180379 0.0006274569 after 1025 LBFGS steps Proposed step size: 0.0008514446 New energy: -10089.8728191610 LBFGS step = 0.000851445 Function value and RMS = -10089.8728191610 0.0012668025 after 1026 LBFGS steps Proposed step size: 0.0005154184 New energy: -10089.8728208179 LBFGS step = 0.000515418 Function value and RMS = -10089.8728208179 0.0006708200 after 1027 LBFGS steps Proposed step size: 0.0006403888 New energy: -10089.8728224179 LBFGS step = 0.000640389 Function value and RMS = -10089.8728224179 0.0005508916 after 1028 LBFGS steps Proposed step size: 0.0005814998 New energy: -10089.8728237059 LBFGS step = 0.000581500 Function value and RMS = -10089.8728237059 0.0006494677 after 1029 LBFGS steps Proposed step size: 0.0009901866 New energy: -10089.8728248645 LBFGS step = 0.000990187 Function value and RMS = -10089.8728248645 0.0014140338 after 1030 LBFGS steps Proposed step size: 0.0003775719 New energy: -10089.8728266768 LBFGS step = 0.000377572 Function value and RMS = -10089.8728266768 0.0006111325 after 1031 LBFGS steps Proposed step size: 0.0001996195 New energy: -10089.8728278559 LBFGS step = 0.000199619 Function value and RMS = -10089.8728278559 0.0005143714 after 1032 LBFGS steps Proposed step size: 0.0003876239 New energy: -10089.8728291783 LBFGS step = 0.000387624 Function value and RMS = -10089.8728291783 0.0006462208 after 1033 LBFGS steps Proposed step size: 0.0008683507 New energy: -10089.8728308845 LBFGS step = 0.000868351 Function value and RMS = -10089.8728308845 0.0010317749 after 1034 LBFGS steps Proposed step size: 0.0010866340 New energy: -10089.8728327611 LBFGS step = 0.001086634 Function value and RMS = -10089.8728327611 0.0006870043 after 1035 LBFGS steps Proposed step size: 0.0004709856 New energy: -10089.8728342382 LBFGS step = 0.000470986 Function value and RMS = -10089.8728342382 0.0005347240 after 1036 LBFGS steps Proposed step size: 0.0008905062 New energy: -10089.8728361540 LBFGS step = 0.000890506 Function value and RMS = -10089.8728361540 0.0008923922 after 1037 LBFGS steps Proposed step size: 0.0006641812 New energy: -10089.8728377186 LBFGS step = 0.000664181 Function value and RMS = -10089.8728377186 0.0009729232 after 1038 LBFGS steps Proposed step size: 0.0004673868 New energy: -10089.8728392385 LBFGS step = 0.000467387 Function value and RMS = -10089.8728392385 0.0007669525 after 1039 LBFGS steps Proposed step size: 0.0014254370 New energy: -10089.8728419384 LBFGS step = 0.001425437 Function value and RMS = -10089.8728419384 0.0010753010 after 1040 LBFGS steps Proposed step size: 0.0007667167 New energy: -10089.8728433372 LBFGS step = 0.000766717 Function value and RMS = -10089.8728433372 0.0010643170 after 1041 LBFGS steps Proposed step size: 0.0001056189 New energy: -10089.8728445210 LBFGS step = 0.000105619 Function value and RMS = -10089.8728445210 0.0007290640 after 1042 LBFGS steps Proposed step size: 0.0009004002 New energy: -10089.8728469834 LBFGS step = 0.000900400 Function value and RMS = -10089.8728469834 0.0005652400 after 1043 LBFGS steps Proposed step size: 0.0006086893 New energy: -10089.8728481140 LBFGS step = 0.000608689 Function value and RMS = -10089.8728481140 0.0006625098 after 1044 LBFGS steps Proposed step size: 0.0018358081 New energy: -10089.8728505224 LBFGS step = 0.001835808 Function value and RMS = -10089.8728505224 0.0008044900 after 1045 LBFGS steps Proposed step size: 0.0008534795 New energy: -10089.8728520423 LBFGS step = 0.000853480 Function value and RMS = -10089.8728520423 0.0011249485 after 1046 LBFGS steps Proposed step size: 0.0000680732 New energy: -10089.8728535566 LBFGS step = 0.000068073 Function value and RMS = -10089.8728535566 0.0006684574 after 1047 LBFGS steps Proposed step size: 0.0001450181 New energy: -10089.8728549127 LBFGS step = 0.000145018 Function value and RMS = -10089.8728549127 0.0005026016 after 1048 LBFGS steps Proposed step size: 0.0004774246 New energy: -10089.8728561914 LBFGS step = 0.000477425 Function value and RMS = -10089.8728561914 0.0006187183 after 1049 LBFGS steps Proposed step size: 0.0014519967 New energy: -10089.8728577495 LBFGS step = 0.001451997 Function value and RMS = -10089.8728577495 0.0011230755 after 1050 LBFGS steps Proposed step size: 0.0005900465 New energy: -10089.8728595441 LBFGS step = 0.000590047 Function value and RMS = -10089.8728595441 0.0006511028 after 1051 LBFGS steps Proposed step size: 0.0003424367 New energy: -10089.8728605462 LBFGS step = 0.000342437 Function value and RMS = -10089.8728605462 0.0005651757 after 1052 LBFGS steps Proposed step size: 0.0006700781 New energy: -10089.8728620596 LBFGS step = 0.000670078 Function value and RMS = -10089.8728620596 0.0007269230 after 1053 LBFGS steps Proposed step size: 0.0008175699 New energy: -10089.8728633616 LBFGS step = 0.000817570 Function value and RMS = -10089.8728633616 0.0010068349 after 1054 LBFGS steps Proposed step size: 0.0003205630 New energy: -10089.8728647213 LBFGS step = 0.000320563 Function value and RMS = -10089.8728647213 0.0006501037 after 1055 LBFGS steps Proposed step size: 0.0006732117 New energy: -10089.8728666008 LBFGS step = 0.000673212 Function value and RMS = -10089.8728666008 0.0006058016 after 1056 LBFGS steps Proposed step size: 0.0005771600 New energy: -10089.8728678590 LBFGS step = 0.000577160 Function value and RMS = -10089.8728678590 0.0008151597 after 1057 LBFGS steps Proposed step size: 0.0009454247 New energy: -10089.8728696508 LBFGS step = 0.000945425 Function value and RMS = -10089.8728696508 0.0006728860 after 1058 LBFGS steps Proposed step size: 0.0012879598 New energy: -10089.8728714008 LBFGS step = 0.001287960 Function value and RMS = -10089.8728714008 0.0011669147 after 1059 LBFGS steps Proposed step size: 0.0007853665 New energy: -10089.8728732010 LBFGS step = 0.000785367 Function value and RMS = -10089.8728732010 0.0006007835 after 1060 LBFGS steps Proposed step size: 0.0001768403 New energy: -10089.8728743074 LBFGS step = 0.000176840 Function value and RMS = -10089.8728743074 0.0005409624 after 1061 LBFGS steps Proposed step size: 0.0006389275 New energy: -10089.8728758860 LBFGS step = 0.000638928 Function value and RMS = -10089.8728758860 0.0008124485 after 1062 LBFGS steps Proposed step size: 0.0008525168 New energy: -10089.8728771294 LBFGS step = 0.000852517 Function value and RMS = -10089.8728771294 0.0009299845 after 1063 LBFGS steps Proposed step size: 0.0002494037 New energy: -10089.8728782209 LBFGS step = 0.000249404 Function value and RMS = -10089.8728782209 0.0005638185 after 1064 LBFGS steps Proposed step size: 0.0008128613 New energy: -10089.8728796216 LBFGS step = 0.000812861 Function value and RMS = -10089.8728796216 0.0004906855 after 1065 LBFGS steps Proposed step size: 0.0005353045 New energy: -10089.8728805110 LBFGS step = 0.000535305 Function value and RMS = -10089.8728805110 0.0006399280 after 1066 LBFGS steps Proposed step size: 0.0009747323 New energy: -10089.8728820533 LBFGS step = 0.000974732 Function value and RMS = -10089.8728820533 0.0005594829 after 1067 LBFGS steps Proposed step size: 0.0005824684 New energy: -10089.8728831755 LBFGS step = 0.000582468 Function value and RMS = -10089.8728831755 0.0007674453 after 1068 LBFGS steps Proposed step size: 0.0004226670 New energy: -10089.8728843303 LBFGS step = 0.000422667 Function value and RMS = -10089.8728843303 0.0005241712 after 1069 LBFGS steps Proposed step size: 0.0003172190 New energy: -10089.8728853846 LBFGS step = 0.000317219 Function value and RMS = -10089.8728853846 0.0005121213 after 1070 LBFGS steps Proposed step size: 0.0005490069 New energy: -10089.8728864891 LBFGS step = 0.000549007 Function value and RMS = -10089.8728864891 0.0007232884 after 1071 LBFGS steps Proposed step size: 0.0006538860 New energy: -10089.8728876384 LBFGS step = 0.000653886 Function value and RMS = -10089.8728876384 0.0005409024 after 1072 LBFGS steps Proposed step size: 0.0007798563 New energy: -10089.8728887150 LBFGS step = 0.000779856 Function value and RMS = -10089.8728887150 0.0005157291 after 1073 LBFGS steps Proposed step size: 0.0008707816 New energy: -10089.8728895988 LBFGS step = 0.000870782 Function value and RMS = -10089.8728895988 0.0009972514 after 1074 LBFGS steps Proposed step size: 0.0002880357 New energy: -10089.8728906987 LBFGS step = 0.000288036 Function value and RMS = -10089.8728906987 0.0005110634 after 1075 LBFGS steps Proposed step size: 0.0002481274 New energy: -10089.8728917968 LBFGS step = 0.000248127 Function value and RMS = -10089.8728917968 0.0004921788 after 1076 LBFGS steps Proposed step size: 0.0004208461 New energy: -10089.8728928203 LBFGS step = 0.000420846 Function value and RMS = -10089.8728928203 0.0005754785 after 1077 LBFGS steps Proposed step size: 0.0010136132 New energy: -10089.8728932198 LBFGS step = 0.001013613 Function value and RMS = -10089.8728932198 0.0014280474 after 1078 LBFGS steps Proposed step size: 0.0002065898 New energy: -10089.8728946457 LBFGS step = 0.000206590 Function value and RMS = -10089.8728946457 0.0005209495 after 1079 LBFGS steps Proposed step size: 0.0002415183 New energy: -10089.8728953507 LBFGS step = 0.000241518 Function value and RMS = -10089.8728953507 0.0003964331 after 1080 LBFGS steps Proposed step size: 0.0004975987 New energy: -10089.8728961991 LBFGS step = 0.000497599 Function value and RMS = -10089.8728961991 0.0005538701 after 1081 LBFGS steps Proposed step size: 0.0006756412 New energy: -10089.8728974462 LBFGS step = 0.000675641 Function value and RMS = -10089.8728974462 0.0006150310 after 1082 LBFGS steps Proposed step size: 0.0016297616 New energy: -10089.8728967402 LBFGS step = 0.001629762 Function value and RMS = -10089.8728967402 0.0023505041 after 1083 LBFGS steps Proposed step size: 0.0000640833 New energy: -10089.8728999216 LBFGS step = 0.000064083 Function value and RMS = -10089.8728999216 0.0005545428 after 1084 LBFGS steps Proposed step size: 0.0000430123 New energy: -10089.8729005195 LBFGS step = 0.000043012 Function value and RMS = -10089.8729005195 0.0003561727 after 1085 LBFGS steps Proposed step size: 0.0004152736 New energy: -10089.8729015980 LBFGS step = 0.000415274 Function value and RMS = -10089.8729015980 0.0004863334 after 1086 LBFGS steps Proposed step size: 0.0006400209 New energy: -10089.8729026699 LBFGS step = 0.000640021 Function value and RMS = -10089.8729026699 0.0005267723 after 1087 LBFGS steps Proposed step size: 0.0017622655 New energy: -10089.8729001833 LBFGS step = 0.001762265 Function value and RMS = -10089.8729001833 0.0027562819 after 1088 LBFGS steps Proposed step size: 0.0002826756 New energy: -10089.8729047906 LBFGS step = 0.000282676 Function value and RMS = -10089.8729047906 0.0004780991 after 1089 LBFGS steps Proposed step size: 0.0000791650 New energy: -10089.8729051854 LBFGS step = 0.000079165 Function value and RMS = -10089.8729051854 0.0003534464 after 1090 LBFGS steps Proposed step size: 0.0005203700 New energy: -10089.8729063561 LBFGS step = 0.000520370 Function value and RMS = -10089.8729063561 0.0004680968 after 1091 LBFGS steps Proposed step size: 0.0006007990 New energy: -10089.8729074281 LBFGS step = 0.000600799 Function value and RMS = -10089.8729074281 0.0007521444 after 1092 LBFGS steps Proposed step size: 0.0009699370 New energy: -10089.8729087552 LBFGS step = 0.000969937 Function value and RMS = -10089.8729087552 0.0005081345 after 1093 LBFGS steps Proposed step size: 0.0004471730 New energy: -10089.8729097527 LBFGS step = 0.000447173 Function value and RMS = -10089.8729097527 0.0004519599 after 1094 LBFGS steps Proposed step size: 0.0006912701 New energy: -10089.8729107957 LBFGS step = 0.000691270 Function value and RMS = -10089.8729107957 0.0008239670 after 1095 LBFGS steps Proposed step size: 0.0002890951 New energy: -10089.8729117438 LBFGS step = 0.000289095 Function value and RMS = -10089.8729117438 0.0005712512 after 1096 LBFGS steps Proposed step size: 0.0002043347 New energy: -10089.8729125019 LBFGS step = 0.000204335 Function value and RMS = -10089.8729125019 0.0005035748 after 1097 LBFGS steps Proposed step size: 0.0006738753 New energy: -10089.8729137508 LBFGS step = 0.000673875 Function value and RMS = -10089.8729137508 0.0006306735 after 1098 LBFGS steps Proposed step size: 0.0007924661 New energy: -10089.8729143627 LBFGS step = 0.000792466 Function value and RMS = -10089.8729143627 0.0009789426 after 1099 LBFGS steps Proposed step size: 0.0001826713 New energy: -10089.8729152093 LBFGS step = 0.000182671 Function value and RMS = -10089.8729152093 0.0005451159 after 1100 LBFGS steps Proposed step size: 0.0004465817 New energy: -10089.8729160987 LBFGS step = 0.000446582 Function value and RMS = -10089.8729160987 0.0004249033 after 1101 LBFGS steps Proposed step size: 0.0003620179 New energy: -10089.8729167320 LBFGS step = 0.000362018 Function value and RMS = -10089.8729167320 0.0004667757 after 1102 LBFGS steps Proposed step size: 0.0007947523 New energy: -10089.8729180815 LBFGS step = 0.000794752 Function value and RMS = -10089.8729180815 0.0005832244 after 1103 LBFGS steps Proposed step size: 0.0013961166 New energy: -10089.8729171772 LBFGS step = 0.001396117 Function value and RMS = -10089.8729171772 0.0018093406 after 1104 LBFGS steps Proposed step size: 0.0004205553 New energy: -10089.8729195474 LBFGS step = 0.000420555 Function value and RMS = -10089.8729195474 0.0003801681 after 1105 LBFGS steps Proposed step size: 0.0000312638 New energy: -10089.8729199003 LBFGS step = 0.000031264 Function value and RMS = -10089.8729199003 0.0003326590 after 1106 LBFGS steps Proposed step size: 0.0002996725 New energy: -10089.8729207823 LBFGS step = 0.000299672 Function value and RMS = -10089.8729207823 0.0004344703 after 1107 LBFGS steps Proposed step size: 0.0006243269 New energy: -10089.8729216931 LBFGS step = 0.000624327 Function value and RMS = -10089.8729216931 0.0008213924 after 1108 LBFGS steps Proposed step size: 0.0007420494 New energy: -10089.8729226980 LBFGS step = 0.000742049 Function value and RMS = -10089.8729226980 0.0004435035 after 1109 LBFGS steps Proposed step size: 0.0004113669 New energy: -10089.8729233174 LBFGS step = 0.000411367 Function value and RMS = -10089.8729233174 0.0003551441 after 1110 LBFGS steps Proposed step size: 0.0006589090 New energy: -10089.8729241360 LBFGS step = 0.000658909 Function value and RMS = -10089.8729241360 0.0006319392 after 1111 LBFGS steps Proposed step size: 0.0004221978 New energy: -10089.8729248736 LBFGS step = 0.000422198 Function value and RMS = -10089.8729248736 0.0005750765 after 1112 LBFGS steps Proposed step size: 0.0002620328 New energy: -10089.8729255553 LBFGS step = 0.000262033 Function value and RMS = -10089.8729255553 0.0004946772 after 1113 LBFGS steps Proposed step size: 0.0007217140 New energy: -10089.8729266794 LBFGS step = 0.000721714 Function value and RMS = -10089.8729266794 0.0009115440 after 1114 LBFGS steps Proposed step size: 0.0003875602 New energy: -10089.8729274301 LBFGS step = 0.000387560 Function value and RMS = -10089.8729274301 0.0005707720 after 1115 LBFGS steps Proposed step size: 0.0000239947 New energy: -10089.8729277989 LBFGS step = 0.000023995 Function value and RMS = -10089.8729277989 0.0003938236 after 1116 LBFGS steps Proposed step size: 0.0004226326 New energy: -10089.8729288168 LBFGS step = 0.000422633 Function value and RMS = -10089.8729288168 0.0003582406 after 1117 LBFGS steps Proposed step size: 0.0005422782 New energy: -10089.8729293337 LBFGS step = 0.000542278 Function value and RMS = -10089.8729293337 0.0006157264 after 1118 LBFGS steps Proposed step size: 0.0006200979 New energy: -10089.8729301915 LBFGS step = 0.000620098 Function value and RMS = -10089.8729301915 0.0004842165 after 1119 LBFGS steps Proposed step size: 0.0009434443 New energy: -10089.8729311395 LBFGS step = 0.000943444 Function value and RMS = -10089.8729311395 0.0006703322 after 1120 LBFGS steps Proposed step size: 0.0006237560 New energy: -10089.8729319582 LBFGS step = 0.000623756 Function value and RMS = -10089.8729319582 0.0005432712 after 1121 LBFGS steps Proposed step size: 0.0001275108 New energy: -10089.8729325552 LBFGS step = 0.000127511 Function value and RMS = -10089.8729325552 0.0004124492 after 1122 LBFGS steps Proposed step size: 0.0001232297 New energy: -10089.8729334911 LBFGS step = 0.000123230 Function value and RMS = -10089.8729334911 0.0004719255 after 1123 LBFGS steps Proposed step size: 0.0006405664 New energy: -10089.8729341030 LBFGS step = 0.000640566 Function value and RMS = -10089.8729341030 0.0008642241 after 1124 LBFGS steps Proposed step size: 0.0003155936 New energy: -10089.8729347503 LBFGS step = 0.000315594 Function value and RMS = -10089.8729347503 0.0004961706 after 1125 LBFGS steps Proposed step size: 0.0009116135 New energy: -10089.8729356164 LBFGS step = 0.000911613 Function value and RMS = -10089.8729356164 0.0003910788 after 1126 LBFGS steps Proposed step size: 0.0004698516 New energy: -10089.8729362106 LBFGS step = 0.000469852 Function value and RMS = -10089.8729362106 0.0004360686 after 1127 LBFGS steps Proposed step size: 0.0012466855 New energy: -10089.8729366055 LBFGS step = 0.001246685 Function value and RMS = -10089.8729366055 0.0014579996 after 1128 LBFGS steps Proposed step size: 0.0001432461 New energy: -10089.8729381282 LBFGS step = 0.000143246 Function value and RMS = -10089.8729381282 0.0004233891 after 1129 LBFGS steps Proposed step size: 0.0001867142 New energy: -10089.8729385911 LBFGS step = 0.000186714 Function value and RMS = -10089.8729385911 0.0003407578 after 1130 LBFGS steps Proposed step size: 0.0001104800 New energy: -10089.8729393594 LBFGS step = 0.000110480 Function value and RMS = -10089.8729393594 0.0004309744 after 1131 LBFGS steps Proposed step size: 0.0005944057 New energy: -10089.8729401659 LBFGS step = 0.000594406 Function value and RMS = -10089.8729401659 0.0007768026 after 1132 LBFGS steps Proposed step size: 0.0007833264 New energy: -10089.8729412267 LBFGS step = 0.000783326 Function value and RMS = -10089.8729412267 0.0004791933 after 1133 LBFGS steps Proposed step size: 0.0007761764 New energy: -10089.8729420826 LBFGS step = 0.000776176 Function value and RMS = -10089.8729420826 0.0003932047 after 1134 LBFGS steps Proposed step size: 0.0012167581 New energy: -10089.8729429981 LBFGS step = 0.001216758 Function value and RMS = -10089.8729429981 0.0008194247 after 1135 LBFGS steps Proposed step size: 0.0003432549 New energy: -10089.8729438372 LBFGS step = 0.000343255 Function value and RMS = -10089.8729438372 0.0005405677 after 1136 LBFGS steps Proposed step size: 0.0000808126 New energy: -10089.8729445171 LBFGS step = 0.000080813 Function value and RMS = -10089.8729445171 0.0004693542 after 1137 LBFGS steps Proposed step size: 0.0002987563 New energy: -10089.8729456803 LBFGS step = 0.000298756 Function value and RMS = -10089.8729456803 0.0005604297 after 1138 LBFGS steps Proposed step size: 0.0005621949 New energy: -10089.8729458759 LBFGS step = 0.000562195 Function value and RMS = -10089.8729458759 0.0010194781 after 1139 LBFGS steps Proposed step size: 0.0001297130 New energy: -10089.8729466908 LBFGS step = 0.000129713 Function value and RMS = -10089.8729466908 0.0004626216 after 1140 LBFGS steps Proposed step size: 0.0004167920 New energy: -10089.8729472896 LBFGS step = 0.000416792 Function value and RMS = -10089.8729472896 0.0003537018 after 1141 LBFGS steps Proposed step size: 0.0006071795 New energy: -10089.8729479145 LBFGS step = 0.000607179 Function value and RMS = -10089.8729479145 0.0004674428 after 1142 LBFGS steps Proposed step size: 0.0007396285 New energy: -10089.8729487918 LBFGS step = 0.000739629 Function value and RMS = -10089.8729487918 0.0005183170 after 1143 LBFGS steps Proposed step size: 0.0017708062 New energy: -10089.8729480281 LBFGS step = 0.001770806 Function value and RMS = -10089.8729480281 0.0021592535 after 1144 LBFGS steps Proposed step size: 0.0002769430 New energy: -10089.8729507448 LBFGS step = 0.000276943 Function value and RMS = -10089.8729507448 0.0005006543 after 1145 LBFGS steps Proposed step size: 0.0000927339 New energy: -10089.8729511732 LBFGS step = 0.000092734 Function value and RMS = -10089.8729511732 0.0003199780 after 1146 LBFGS steps Proposed step size: 0.0002834386 New energy: -10089.8729519639 LBFGS step = 0.000283439 Function value and RMS = -10089.8729519639 0.0004136833 after 1147 LBFGS steps Proposed step size: 0.0006533133 New energy: -10089.8729529036 LBFGS step = 0.000653313 Function value and RMS = -10089.8729529036 0.0004733533 after 1148 LBFGS steps Proposed step size: 0.0017492393 New energy: -10089.8729516799 LBFGS step = 0.001749239 Function value and RMS = -10089.8729516799 0.0021476901 after 1149 LBFGS steps Proposed step size: 0.0000987903 New energy: -10089.8729546154 LBFGS step = 0.000098790 Function value and RMS = -10089.8729546154 0.0004177123 after 1150 LBFGS steps Proposed step size: 0.0001459256 New energy: -10089.8729549255 LBFGS step = 0.000145926 Function value and RMS = -10089.8729549255 0.0003260914 after 1151 LBFGS steps Proposed step size: 0.0006223320 New energy: -10089.8729559723 LBFGS step = 0.000622332 Function value and RMS = -10089.8729559723 0.0004212526 after 1152 LBFGS steps Proposed step size: 0.0007537971 New energy: -10089.8729568673 LBFGS step = 0.000753797 Function value and RMS = -10089.8729568673 0.0008078263 after 1153 LBFGS steps Proposed step size: 0.0007994669 New energy: -10089.8729578592 LBFGS step = 0.000799467 Function value and RMS = -10089.8729578592 0.0004476494 after 1154 LBFGS steps Proposed step size: 0.0003905981 New energy: -10089.8729586285 LBFGS step = 0.000390598 Function value and RMS = -10089.8729586285 0.0003767027 after 1155 LBFGS steps Proposed step size: 0.0006193259 New energy: -10089.8729593828 LBFGS step = 0.000619326 Function value and RMS = -10089.8729593828 0.0007190736 after 1156 LBFGS steps Proposed step size: 0.0004178553 New energy: -10089.8729602136 LBFGS step = 0.000417855 Function value and RMS = -10089.8729602136 0.0005411718 after 1157 LBFGS steps Proposed step size: 0.0004082921 New energy: -10089.8729610229 LBFGS step = 0.000408292 Function value and RMS = -10089.8729610229 0.0004784486 after 1158 LBFGS steps Proposed step size: 0.0009762947 New energy: -10089.8729620809 LBFGS step = 0.000976295 Function value and RMS = -10089.8729620809 0.0006915271 after 1159 LBFGS steps Proposed step size: 0.0008117349 New energy: -10089.8729626816 LBFGS step = 0.000811735 Function value and RMS = -10089.8729626816 0.0007623294 after 1160 LBFGS steps Proposed step size: 0.0000664389 New energy: -10089.8729633642 LBFGS step = 0.000066439 Function value and RMS = -10089.8729633642 0.0004660367 after 1161 LBFGS steps Proposed step size: 0.0003910224 New energy: -10089.8729642564 LBFGS step = 0.000391022 Function value and RMS = -10089.8729642564 0.0004112668 after 1162 LBFGS steps Proposed step size: 0.0004061118 New energy: -10089.8729649680 LBFGS step = 0.000406112 Function value and RMS = -10089.8729649680 0.0004729517 after 1163 LBFGS steps Proposed step size: 0.0013644807 New energy: -10089.8729654085 LBFGS step = 0.001364481 Function value and RMS = -10089.8729654085 0.0013544761 after 1164 LBFGS steps Proposed step size: 0.0003349673 New energy: -10089.8729667943 LBFGS step = 0.000334967 Function value and RMS = -10089.8729667943 0.0004319456 after 1165 LBFGS steps Proposed step size: 0.0001049222 New energy: -10089.8729673391 LBFGS step = 0.000104922 Function value and RMS = -10089.8729673391 0.0003601110 after 1166 LBFGS steps Proposed step size: 0.0004492895 New energy: -10089.8729680469 LBFGS step = 0.000449290 Function value and RMS = -10089.8729680469 0.0004480814 after 1167 LBFGS steps Proposed step size: 0.0007994645 New energy: -10089.8729688972 LBFGS step = 0.000799465 Function value and RMS = -10089.8729688972 0.0009064526 after 1168 LBFGS steps Proposed step size: 0.0005690243 New energy: -10089.8729697177 LBFGS step = 0.000569024 Function value and RMS = -10089.8729697177 0.0004903206 after 1169 LBFGS steps Proposed step size: 0.0005228671 New energy: -10089.8729705596 LBFGS step = 0.000522867 Function value and RMS = -10089.8729705596 0.0003696055 after 1170 LBFGS steps Proposed step size: 0.0005288083 New energy: -10089.8729712116 LBFGS step = 0.000528808 Function value and RMS = -10089.8729712116 0.0004908066 after 1171 LBFGS steps Proposed step size: 0.0008101636 New energy: -10089.8729718998 LBFGS step = 0.000810164 Function value and RMS = -10089.8729718998 0.0007812575 after 1172 LBFGS steps Proposed step size: 0.0003232093 New energy: -10089.8729727436 LBFGS step = 0.000323209 Function value and RMS = -10089.8729727436 0.0004664598 after 1173 LBFGS steps Proposed step size: 0.0004078830 New energy: -10089.8729736302 LBFGS step = 0.000407883 Function value and RMS = -10089.8729736302 0.0004261511 after 1174 LBFGS steps Proposed step size: 0.0004523661 New energy: -10089.8729743157 LBFGS step = 0.000452366 Function value and RMS = -10089.8729743157 0.0005394850 after 1175 LBFGS steps Proposed step size: 0.0011124455 New energy: -10089.8729753811 LBFGS step = 0.001112446 Function value and RMS = -10089.8729753811 0.0007554746 after 1176 LBFGS steps Proposed step size: 0.0006705648 New energy: -10089.8729764922 LBFGS step = 0.000670565 Function value and RMS = -10089.8729764922 0.0005005033 after 1177 LBFGS steps Proposed step size: 0.0007466091 New energy: -10089.8729774449 LBFGS step = 0.000746609 Function value and RMS = -10089.8729774449 0.0004995809 after 1178 LBFGS steps Proposed step size: 0.0006330551 New energy: -10089.8729782151 LBFGS step = 0.000633055 Function value and RMS = -10089.8729782151 0.0006214118 after 1179 LBFGS steps Proposed step size: 0.0006326744 New energy: -10089.8729792340 LBFGS step = 0.000632674 Function value and RMS = -10089.8729792340 0.0005213713 after 1180 LBFGS steps Proposed step size: 0.0010658026 New energy: -10089.8729802202 LBFGS step = 0.001065803 Function value and RMS = -10089.8729802202 0.0007343645 after 1181 LBFGS steps Proposed step size: 0.0005349697 New energy: -10089.8729811348 LBFGS step = 0.000534970 Function value and RMS = -10089.8729811348 0.0005043212 after 1182 LBFGS steps Proposed step size: 0.0002199466 New energy: -10089.8729817895 LBFGS step = 0.000219947 Function value and RMS = -10089.8729817895 0.0004733180 after 1183 LBFGS steps Proposed step size: 0.0009416793 New energy: -10089.8729829183 LBFGS step = 0.000941679 Function value and RMS = -10089.8729829183 0.0008351971 after 1184 LBFGS steps Proposed step size: 0.0008801571 New energy: -10089.8729837341 LBFGS step = 0.000880157 Function value and RMS = -10089.8729837341 0.0006757941 after 1185 LBFGS steps Proposed step size: 0.0001370286 New energy: -10089.8729843302 LBFGS step = 0.000137029 Function value and RMS = -10089.8729843302 0.0004406840 after 1186 LBFGS steps Proposed step size: 0.0006311285 New energy: -10089.8729852494 LBFGS step = 0.000631128 Function value and RMS = -10089.8729852494 0.0004177678 after 1187 LBFGS steps Proposed step size: 0.0006889856 New energy: -10089.8729860988 LBFGS step = 0.000688986 Function value and RMS = -10089.8729860988 0.0006193958 after 1188 LBFGS steps Proposed step size: 0.0009611993 New energy: -10089.8729870636 LBFGS step = 0.000961199 Function value and RMS = -10089.8729870636 0.0005145562 after 1189 LBFGS steps Proposed step size: 0.0007299461 New energy: -10089.8729878366 LBFGS step = 0.000729946 Function value and RMS = -10089.8729878366 0.0006007348 after 1190 LBFGS steps Proposed step size: 0.0006022094 New energy: -10089.8729887167 LBFGS step = 0.000602209 Function value and RMS = -10089.8729887167 0.0004532662 after 1191 LBFGS steps Proposed step size: 0.0001606987 New energy: -10089.8729893863 LBFGS step = 0.000160699 Function value and RMS = -10089.8729893863 0.0004366656 after 1192 LBFGS steps Proposed step size: 0.0004630481 New energy: -10089.8729902236 LBFGS step = 0.000463048 Function value and RMS = -10089.8729902236 0.0006160618 after 1193 LBFGS steps Proposed step size: 0.0006493852 New energy: -10089.8729910171 LBFGS step = 0.000649385 Function value and RMS = -10089.8729910171 0.0005836632 after 1194 LBFGS steps Proposed step size: 0.0003382815 New energy: -10089.8729915721 LBFGS step = 0.000338281 Function value and RMS = -10089.8729915721 0.0004488458 after 1195 LBFGS steps Proposed step size: 0.0009857761 New energy: -10089.8729926031 LBFGS step = 0.000985776 Function value and RMS = -10089.8729926031 0.0004892141 after 1196 LBFGS steps Proposed step size: 0.0006905101 New energy: -10089.8729932634 LBFGS step = 0.000690510 Function value and RMS = -10089.8729932634 0.0007639306 after 1197 LBFGS steps Proposed step size: 0.0002468463 New energy: -10089.8729940187 LBFGS step = 0.000246846 Function value and RMS = -10089.8729940187 0.0005062262 after 1198 LBFGS steps Proposed step size: 0.0004420597 New energy: -10089.8729948904 LBFGS step = 0.000442060 Function value and RMS = -10089.8729948904 0.0004200258 after 1199 LBFGS steps Proposed step size: 0.0003712423 New energy: -10089.8729954977 LBFGS step = 0.000371242 Function value and RMS = -10089.8729954977 0.0005196663 after 1200 LBFGS steps Proposed step size: 0.0008280103 New energy: -10089.8729964457 LBFGS step = 0.000828010 Function value and RMS = -10089.8729964457 0.0004782420 after 1201 LBFGS steps Proposed step size: 0.0009166614 New energy: -10089.8729971694 LBFGS step = 0.000916661 Function value and RMS = -10089.8729971694 0.0009196364 after 1202 LBFGS steps Proposed step size: 0.0003226154 New energy: -10089.8729981063 LBFGS step = 0.000322615 Function value and RMS = -10089.8729981063 0.0004760624 after 1203 LBFGS steps Proposed step size: 0.0003212233 New energy: -10089.8729989892 LBFGS step = 0.000321223 Function value and RMS = -10089.8729989892 0.0004163407 after 1204 LBFGS steps Proposed step size: 0.0004320509 New energy: -10089.8729996579 LBFGS step = 0.000432051 Function value and RMS = -10089.8729996579 0.0004925372 after 1205 LBFGS steps Proposed step size: 0.0010696527 New energy: -10089.8730001878 LBFGS step = 0.001069653 Function value and RMS = -10089.8730001878 0.0011741756 after 1206 LBFGS steps Proposed step size: 0.0002407408 New energy: -10089.8730013333 LBFGS step = 0.000240741 Function value and RMS = -10089.8730013333 0.0004589585 after 1207 LBFGS steps Proposed step size: 0.0002647947 New energy: -10089.8730017794 LBFGS step = 0.000264795 Function value and RMS = -10089.8730017794 0.0003738022 after 1208 LBFGS steps Proposed step size: 0.0005100671 New energy: -10089.8730024956 LBFGS step = 0.000510067 Function value and RMS = -10089.8730024956 0.0004702917 after 1209 LBFGS steps Proposed step size: 0.0008546379 New energy: -10089.8730035936 LBFGS step = 0.000854638 Function value and RMS = -10089.8730035936 0.0006374162 after 1210 LBFGS steps Proposed step size: 0.0015724034 New energy: -10089.8730044328 LBFGS step = 0.001572403 Function value and RMS = -10089.8730044328 0.0008652126 after 1211 LBFGS steps Proposed step size: 0.0000334622 New energy: -10089.8730053678 LBFGS step = 0.000033462 Function value and RMS = -10089.8730053678 0.0003795199 after 1212 LBFGS steps Proposed step size: 0.0000564356 New energy: -10089.8730057692 LBFGS step = 0.000056436 Function value and RMS = -10089.8730057692 0.0004224172 after 1213 LBFGS steps Proposed step size: 0.0003769789 New energy: -10089.8730065832 LBFGS step = 0.000376979 Function value and RMS = -10089.8730065832 0.0005376874 after 1214 LBFGS steps Proposed step size: 0.0011663974 New energy: -10089.8730070628 LBFGS step = 0.001166397 Function value and RMS = -10089.8730070628 0.0012443358 after 1215 LBFGS steps Proposed step size: 0.0003226452 New energy: -10089.8730082512 LBFGS step = 0.000322645 Function value and RMS = -10089.8730082512 0.0004289413 after 1216 LBFGS steps Proposed step size: 0.0003567869 New energy: -10089.8730086600 LBFGS step = 0.000356787 Function value and RMS = -10089.8730086600 0.0003556177 after 1217 LBFGS steps Proposed step size: 0.0006089816 New energy: -10089.8730092514 LBFGS step = 0.000608982 Function value and RMS = -10089.8730092514 0.0004621894 after 1218 LBFGS steps Proposed step size: 0.0009285640 New energy: -10089.8730100812 LBFGS step = 0.000928564 Function value and RMS = -10089.8730100812 0.0005785239 after 1219 LBFGS steps Proposed step size: 0.0019304770 New energy: -10089.8730098624 LBFGS step = 0.001930477 Function value and RMS = -10089.8730098624 0.0016572274 after 1220 LBFGS steps Proposed step size: 0.0004288719 New energy: -10089.8730117865 LBFGS step = 0.000428872 Function value and RMS = -10089.8730117865 0.0004163130 after 1221 LBFGS steps Proposed step size: 0.0001073454 New energy: -10089.8730120957 LBFGS step = 0.000107345 Function value and RMS = -10089.8730120957 0.0003322971 after 1222 LBFGS steps Proposed step size: 0.0002119968 New energy: -10089.8730128221 LBFGS step = 0.000211997 Function value and RMS = -10089.8730128221 0.0004463045 after 1223 LBFGS steps Proposed step size: 0.0006438182 New energy: -10089.8730137357 LBFGS step = 0.000643818 Function value and RMS = -10089.8730137357 0.0005350570 after 1224 LBFGS steps Proposed step size: 0.0019705497 New energy: -10089.8730131658 LBFGS step = 0.001970550 Function value and RMS = -10089.8730131658 0.0018264918 after 1225 LBFGS steps Proposed step size: 0.0000947632 New energy: -10089.8730153851 LBFGS step = 0.000094763 Function value and RMS = -10089.8730153851 0.0004418341 after 1226 LBFGS steps Proposed step size: 0.0002139663 New energy: -10089.8730157120 LBFGS step = 0.000213966 Function value and RMS = -10089.8730157120 0.0003299800 after 1227 LBFGS steps Proposed step size: 0.0007449563 New energy: -10089.8730165632 LBFGS step = 0.000744956 Function value and RMS = -10089.8730165632 0.0004653034 after 1228 LBFGS steps Proposed step size: 0.0008347869 New energy: -10089.8730174210 LBFGS step = 0.000834787 Function value and RMS = -10089.8730174210 0.0005852038 after 1229 LBFGS steps Proposed step size: 0.0021368224 New energy: -10089.8730179369 LBFGS step = 0.002136822 Function value and RMS = -10089.8730179369 0.0013358603 after 1230 LBFGS steps Proposed step size: 0.0001804373 New energy: -10089.8730193647 LBFGS step = 0.000180437 Function value and RMS = -10089.8730193647 0.0004411670 after 1231 LBFGS steps Proposed step size: 0.0001042886 New energy: -10089.8730199262 LBFGS step = 0.000104289 Function value and RMS = -10089.8730199262 0.0004054592 after 1232 LBFGS steps Proposed step size: 0.0003446524 New energy: -10089.8730207300 LBFGS step = 0.000344652 Function value and RMS = -10089.8730207300 0.0005269076 after 1233 LBFGS steps Proposed step size: 0.0009711284 New energy: -10089.8730217991 LBFGS step = 0.000971128 Function value and RMS = -10089.8730217991 0.0007850317 after 1234 LBFGS steps Proposed step size: 0.0016584855 New energy: -10089.8730229344 LBFGS step = 0.001658486 Function value and RMS = -10089.8730229344 0.0006064336 after 1235 LBFGS steps Proposed step size: 0.0006804714 New energy: -10089.8730238071 LBFGS step = 0.000680471 Function value and RMS = -10089.8730238071 0.0004176552 after 1236 LBFGS steps Proposed step size: 0.0011660140 New energy: -10089.8730250876 LBFGS step = 0.001166014 Function value and RMS = -10089.8730250876 0.0006111111 after 1237 LBFGS steps Proposed step size: 0.0009060067 New energy: -10089.8730258942 LBFGS step = 0.000906007 Function value and RMS = -10089.8730258942 0.0007937145 after 1238 LBFGS steps Proposed step size: 0.0005867131 New energy: -10089.8730268506 LBFGS step = 0.000586713 Function value and RMS = -10089.8730268506 0.0005714337 after 1239 LBFGS steps Proposed step size: 0.0010105129 New energy: -10089.8730282551 LBFGS step = 0.001010513 Function value and RMS = -10089.8730282551 0.0006845617 after 1240 LBFGS steps Proposed step size: 0.0006838952 New energy: -10089.8730288381 LBFGS step = 0.000683895 Function value and RMS = -10089.8730288381 0.0008146249 after 1241 LBFGS steps Proposed step size: 0.0000193406 New energy: -10089.8730294174 LBFGS step = 0.000019341 Function value and RMS = -10089.8730294174 0.0005344267 after 1242 LBFGS steps Proposed step size: 0.0006160565 New energy: -10089.8730305796 LBFGS step = 0.000616056 Function value and RMS = -10089.8730305796 0.0004041264 after 1243 LBFGS steps Proposed step size: 0.0006901538 New energy: -10089.8730311310 LBFGS step = 0.000690154 Function value and RMS = -10089.8730311310 0.0004596309 after 1244 LBFGS steps Proposed step size: 0.0014003699 New energy: -10089.8730317783 LBFGS step = 0.001400370 Function value and RMS = -10089.8730317783 0.0013737362 after 1245 LBFGS steps Proposed step size: 0.0007088313 New energy: -10089.8730330877 LBFGS step = 0.000708831 Function value and RMS = -10089.8730330877 0.0004746500 after 1246 LBFGS steps Proposed step size: 0.0001648615 New energy: -10089.8730336353 LBFGS step = 0.000164861 Function value and RMS = -10089.8730336353 0.0003554390 after 1247 LBFGS steps Proposed step size: 0.0002965834 New energy: -10089.8730344521 LBFGS step = 0.000296583 Function value and RMS = -10089.8730344521 0.0004707165 after 1248 LBFGS steps Proposed step size: 0.0006092140 New energy: -10089.8730356181 LBFGS step = 0.000609214 Function value and RMS = -10089.8730356181 0.0005532251 after 1249 LBFGS steps Proposed step size: 0.0017886072 New energy: -10089.8730347939 LBFGS step = 0.001788607 Function value and RMS = -10089.8730347939 0.0019718217 after 1250 LBFGS steps Proposed step size: 0.0002118137 New energy: -10089.8730375031 LBFGS step = 0.000211814 Function value and RMS = -10089.8730375031 0.0004174236 after 1251 LBFGS steps Proposed step size: 0.0000825311 New energy: -10089.8730378076 LBFGS step = 0.000082531 Function value and RMS = -10089.8730378076 0.0003507842 after 1252 LBFGS steps Proposed step size: 0.0005854321 New energy: -10089.8730388209 LBFGS step = 0.000585432 Function value and RMS = -10089.8730388209 0.0004711815 after 1253 LBFGS steps Proposed step size: 0.0009379803 New energy: -10089.8730398202 LBFGS step = 0.000937980 Function value and RMS = -10089.8730398202 0.0007443693 after 1254 LBFGS steps Proposed step size: 0.0015594561 New energy: -10089.8730411828 LBFGS step = 0.001559456 Function value and RMS = -10089.8730411828 0.0007045948 after 1255 LBFGS steps Proposed step size: 0.0005158844 New energy: -10089.8730422342 LBFGS step = 0.000515884 Function value and RMS = -10089.8730422342 0.0004625881 after 1256 LBFGS steps Proposed step size: 0.0008350826 New energy: -10089.8730435539 LBFGS step = 0.000835083 Function value and RMS = -10089.8730435539 0.0005948819 after 1257 LBFGS steps Proposed step size: 0.0007572996 New energy: -10089.8730444387 LBFGS step = 0.000757300 Function value and RMS = -10089.8730444387 0.0007412839 after 1258 LBFGS steps Proposed step size: 0.0012008113 New energy: -10089.8730458198 LBFGS step = 0.001200811 Function value and RMS = -10089.8730458198 0.0005738722 after 1259 LBFGS steps Proposed step size: 0.0017124674 New energy: -10089.8730470976 LBFGS step = 0.001712467 Function value and RMS = -10089.8730470976 0.0010502064 after 1260 LBFGS steps Proposed step size: 0.0009514649 New energy: -10089.8730485123 LBFGS step = 0.000951465 Function value and RMS = -10089.8730485123 0.0005789446 after 1261 LBFGS steps Proposed step size: 0.0003082356 New energy: -10089.8730493737 LBFGS step = 0.000308236 Function value and RMS = -10089.8730493737 0.0005343877 after 1262 LBFGS steps Proposed step size: 0.0010622387 New energy: -10089.8730507698 LBFGS step = 0.001062239 Function value and RMS = -10089.8730507698 0.0007116213 after 1263 LBFGS steps Proposed step size: 0.0018169622 New energy: -10089.8730514506 LBFGS step = 0.001816962 Function value and RMS = -10089.8730514506 0.0011115297 after 1264 LBFGS steps Proposed step size: 0.0000371688 New energy: -10089.8730525272 LBFGS step = 0.000037169 Function value and RMS = -10089.8730525272 0.0005090554 after 1265 LBFGS steps Proposed step size: 0.0004946357 New energy: -10089.8730534706 LBFGS step = 0.000494636 Function value and RMS = -10089.8730534706 0.0004462817 after 1266 LBFGS steps Proposed step size: 0.0008592756 New energy: -10089.8730543172 LBFGS step = 0.000859276 Function value and RMS = -10089.8730543172 0.0005347065 after 1267 LBFGS steps Proposed step size: 0.0014862891 New energy: -10089.8730557207 LBFGS step = 0.001486289 Function value and RMS = -10089.8730557207 0.0008889084 after 1268 LBFGS steps Proposed step size: 0.0019496576 New energy: -10089.8730570739 LBFGS step = 0.001949658 Function value and RMS = -10089.8730570739 0.0005839935 after 1269 LBFGS steps Proposed step size: 0.0001768290 New energy: -10089.8730578870 LBFGS step = 0.000176829 Function value and RMS = -10089.8730578870 0.0004023920 after 1270 LBFGS steps Proposed step size: 0.0003556719 New energy: -10089.8730589338 LBFGS step = 0.000355672 Function value and RMS = -10089.8730589338 0.0005796721 after 1271 LBFGS steps Proposed step size: 0.0008843431 New energy: -10089.8730597114 LBFGS step = 0.000884343 Function value and RMS = -10089.8730597114 0.0008254964 after 1272 LBFGS steps Proposed step size: 0.0007831528 New energy: -10089.8730607536 LBFGS step = 0.000783153 Function value and RMS = -10089.8730607536 0.0006125311 after 1273 LBFGS steps Proposed step size: 0.0018853060 New energy: -10089.8730622651 LBFGS step = 0.001885306 Function value and RMS = -10089.8730622651 0.0006711442 after 1274 LBFGS steps Proposed step size: 0.0012128689 New energy: -10089.8730630325 LBFGS step = 0.001212869 Function value and RMS = -10089.8730630325 0.0007600461 after 1275 LBFGS steps Proposed step size: 0.0001819507 New energy: -10089.8730637562 LBFGS step = 0.000181951 Function value and RMS = -10089.8730637562 0.0005607201 after 1276 LBFGS steps Proposed step size: 0.0010523609 New energy: -10089.8730655005 LBFGS step = 0.001052361 Function value and RMS = -10089.8730655005 0.0005183867 after 1277 LBFGS steps Proposed step size: 0.0009180517 New energy: -10089.8730663313 LBFGS step = 0.000918052 Function value and RMS = -10089.8730663313 0.0007115775 after 1278 LBFGS steps Proposed step size: 0.0009420989 New energy: -10089.8730673278 LBFGS step = 0.000942099 Function value and RMS = -10089.8730673278 0.0006121980 after 1279 LBFGS steps Proposed step size: 0.0022895431 New energy: -10089.8730687192 LBFGS step = 0.002289543 Function value and RMS = -10089.8730687192 0.0012991303 after 1280 LBFGS steps Proposed step size: 0.0010679412 New energy: -10089.8730700910 LBFGS step = 0.001067941 Function value and RMS = -10089.8730700910 0.0005299732 after 1281 LBFGS steps Proposed step size: 0.0001582735 New energy: -10089.8730707327 LBFGS step = 0.000158273 Function value and RMS = -10089.8730707327 0.0004364926 after 1282 LBFGS steps Proposed step size: 0.0003252596 New energy: -10089.8730721753 LBFGS step = 0.000325260 Function value and RMS = -10089.8730721753 0.0007200977 after 1283 LBFGS steps Proposed step size: 0.0020991119 New energy: -10089.8730729595 LBFGS step = 0.002099112 Function value and RMS = -10089.8730729595 0.0009943747 after 1284 LBFGS steps Proposed step size: 0.0002499186 New energy: -10089.8730739392 LBFGS step = 0.000249919 Function value and RMS = -10089.8730739392 0.0004729687 after 1285 LBFGS steps Proposed step size: 0.0008610837 New energy: -10089.8730746061 LBFGS step = 0.000861084 Function value and RMS = -10089.8730746061 0.0003840659 after 1286 LBFGS steps Proposed step size: 0.0009135783 New energy: -10089.8730754619 LBFGS step = 0.000913578 Function value and RMS = -10089.8730754619 0.0004846144 after 1287 LBFGS steps Proposed step size: 0.0018914299 New energy: -10089.8730763383 LBFGS step = 0.001891430 Function value and RMS = -10089.8730763383 0.0012528481 after 1288 LBFGS steps Proposed step size: 0.0010058038 New energy: -10089.8730778834 LBFGS step = 0.001005804 Function value and RMS = -10089.8730778834 0.0005472280 after 1289 LBFGS steps Proposed step size: 0.0002766424 New energy: -10089.8730788203 LBFGS step = 0.000276642 Function value and RMS = -10089.8730788203 0.0004401749 after 1290 LBFGS steps Proposed step size: 0.0005697180 New energy: -10089.8730799127 LBFGS step = 0.000569718 Function value and RMS = -10089.8730799127 0.0005197687 after 1291 LBFGS steps Proposed step size: 0.0014216839 New energy: -10089.8730806522 LBFGS step = 0.001421684 Function value and RMS = -10089.8730806522 0.0011766055 after 1292 LBFGS steps Proposed step size: 0.0005998202 New energy: -10089.8730818620 LBFGS step = 0.000599820 Function value and RMS = -10089.8730818620 0.0005138031 after 1293 LBFGS steps Proposed step size: 0.0007026970 New energy: -10089.8730826620 LBFGS step = 0.000702697 Function value and RMS = -10089.8730826620 0.0004037840 after 1294 LBFGS steps Proposed step size: 0.0008780942 New energy: -10089.8730835207 LBFGS step = 0.000878094 Function value and RMS = -10089.8730835207 0.0005093955 after 1295 LBFGS steps Proposed step size: 0.0012677053 New energy: -10089.8730848124 LBFGS step = 0.001267705 Function value and RMS = -10089.8730848124 0.0007827834 after 1296 LBFGS steps Proposed step size: 0.0020839475 New energy: -10089.8730860800 LBFGS step = 0.002083947 Function value and RMS = -10089.8730860800 0.0008341077 after 1297 LBFGS steps Proposed step size: 0.0000684881 New energy: -10089.8730872292 LBFGS step = 0.000068488 Function value and RMS = -10089.8730872292 0.0004449234 after 1298 LBFGS steps Proposed step size: 0.0000982063 New energy: -10089.8730882090 LBFGS step = 0.000098206 Function value and RMS = -10089.8730882090 0.0005135908 after 1299 LBFGS steps Proposed step size: 0.0005628597 New energy: -10089.8730891859 LBFGS step = 0.000562860 Function value and RMS = -10089.8730891859 0.0006512144 after 1300 LBFGS steps Proposed step size: 0.0017031981 New energy: -10089.8730905736 LBFGS step = 0.001703198 Function value and RMS = -10089.8730905736 0.0007589315 after 1301 LBFGS steps Proposed step size: 0.0010924999 New energy: -10089.8730916567 LBFGS step = 0.001092500 Function value and RMS = -10089.8730916567 0.0005626769 after 1302 LBFGS steps Proposed step size: 0.0008070078 New energy: -10089.8730924698 LBFGS step = 0.000807008 Function value and RMS = -10089.8730924698 0.0005140159 after 1303 LBFGS steps Proposed step size: 0.0008456435 New energy: -10089.8730933825 LBFGS step = 0.000845644 Function value and RMS = -10089.8730933825 0.0005783789 after 1304 LBFGS steps Proposed step size: 0.0013359310 New energy: -10089.8730945569 LBFGS step = 0.001335931 Function value and RMS = -10089.8730945569 0.0008921510 after 1305 LBFGS steps Proposed step size: 0.0005585646 New energy: -10089.8730956148 LBFGS step = 0.000558565 Function value and RMS = -10089.8730956148 0.0005378992 after 1306 LBFGS steps Proposed step size: 0.0003124462 New energy: -10089.8730965909 LBFGS step = 0.000312446 Function value and RMS = -10089.8730965909 0.0004771225 after 1307 LBFGS steps Proposed step size: 0.0005586381 New energy: -10089.8730975417 LBFGS step = 0.000558638 Function value and RMS = -10089.8730975417 0.0006130688 after 1308 LBFGS steps Proposed step size: 0.0013886505 New energy: -10089.8730986454 LBFGS step = 0.001388650 Function value and RMS = -10089.8730986454 0.0008973857 after 1309 LBFGS steps Proposed step size: 0.0007915677 New energy: -10089.8730999418 LBFGS step = 0.000791568 Function value and RMS = -10089.8730999418 0.0005277491 after 1310 LBFGS steps Proposed step size: 0.0010402061 New energy: -10089.8731010566 LBFGS step = 0.001040206 Function value and RMS = -10089.8731010566 0.0005287922 after 1311 LBFGS steps Proposed step size: 0.0009981165 New energy: -10089.8731021108 LBFGS step = 0.000998117 Function value and RMS = -10089.8731021108 0.0006602398 after 1312 LBFGS steps Proposed step size: 0.0021695112 New energy: -10089.8731036941 LBFGS step = 0.002169511 Function value and RMS = -10089.8731036941 0.0010497827 after 1313 LBFGS steps Proposed step size: 0.0006913134 New energy: -10089.8731051497 LBFGS step = 0.000691313 Function value and RMS = -10089.8731051497 0.0006253776 after 1314 LBFGS steps Proposed step size: 0.0002570625 New energy: -10089.8731062412 LBFGS step = 0.000257063 Function value and RMS = -10089.8731062412 0.0005418257 after 1315 LBFGS steps Proposed step size: 0.0005942205 New energy: -10089.8731073644 LBFGS step = 0.000594220 Function value and RMS = -10089.8731073644 0.0006187362 after 1316 LBFGS steps Proposed step size: 0.0016652156 New energy: -10089.8731085220 LBFGS step = 0.001665216 Function value and RMS = -10089.8731085220 0.0010928933 after 1317 LBFGS steps Proposed step size: 0.0008252567 New energy: -10089.8731098548 LBFGS step = 0.000825257 Function value and RMS = -10089.8731098548 0.0005801039 after 1318 LBFGS steps Proposed step size: 0.0009077173 New energy: -10089.8731108131 LBFGS step = 0.000907717 Function value and RMS = -10089.8731108131 0.0004747083 after 1319 LBFGS steps Proposed step size: 0.0008864013 New energy: -10089.8731117155 LBFGS step = 0.000886401 Function value and RMS = -10089.8731117155 0.0005783698 after 1320 LBFGS steps Proposed step size: 0.0017033299 New energy: -10089.8731129561 LBFGS step = 0.001703330 Function value and RMS = -10089.8731129561 0.0010724361 after 1321 LBFGS steps Proposed step size: 0.0007903931 New energy: -10089.8731143288 LBFGS step = 0.000790393 Function value and RMS = -10089.8731143288 0.0006035505 after 1322 LBFGS steps Proposed step size: 0.0004473620 New energy: -10089.8731155097 LBFGS step = 0.000447362 Function value and RMS = -10089.8731155097 0.0005174011 after 1323 LBFGS steps Proposed step size: 0.0006282263 New energy: -10089.8731167167 LBFGS step = 0.000628226 Function value and RMS = -10089.8731167167 0.0006514562 after 1324 LBFGS steps Proposed step size: 0.0014901741 New energy: -10089.8731178679 LBFGS step = 0.001490174 Function value and RMS = -10089.8731178679 0.0011483960 after 1325 LBFGS steps Proposed step size: 0.0007162884 New energy: -10089.8731192211 LBFGS step = 0.000716288 Function value and RMS = -10089.8731192211 0.0006293450 after 1326 LBFGS steps Proposed step size: 0.0010963309 New energy: -10089.8731206255 LBFGS step = 0.001096331 Function value and RMS = -10089.8731206255 0.0005494968 after 1327 LBFGS steps Proposed step size: 0.0010271335 New energy: -10089.8731217673 LBFGS step = 0.001027133 Function value and RMS = -10089.8731217673 0.0006535324 after 1328 LBFGS steps Proposed step size: 0.0022647011 New energy: -10089.8731230106 LBFGS step = 0.002264701 Function value and RMS = -10089.8731230106 0.0014286387 after 1329 LBFGS steps Proposed step size: 0.0007509386 New energy: -10089.8731248137 LBFGS step = 0.000750939 Function value and RMS = -10089.8731248137 0.0006120954 after 1330 LBFGS steps Proposed step size: 0.0002342505 New energy: -10089.8731258065 LBFGS step = 0.000234250 Function value and RMS = -10089.8731258065 0.0005070120 after 1331 LBFGS steps Proposed step size: 0.0005695214 New energy: -10089.8731270162 LBFGS step = 0.000569521 Function value and RMS = -10089.8731270162 0.0006232586 after 1332 LBFGS steps Proposed step size: 0.0013568579 New energy: -10089.8731285539 LBFGS step = 0.001356858 Function value and RMS = -10089.8731285539 0.0009075493 after 1333 LBFGS steps Proposed step size: 0.0020934297 New energy: -10089.8731301948 LBFGS step = 0.002093430 Function value and RMS = -10089.8731301948 0.0007798713 after 1334 LBFGS steps Proposed step size: 0.0007603065 New energy: -10089.8731314754 LBFGS step = 0.000760306 Function value and RMS = -10089.8731314754 0.0005152349 after 1335 LBFGS steps Proposed step size: 0.0011490517 New energy: -10089.8731329842 LBFGS step = 0.001149052 Function value and RMS = -10089.8731329842 0.0006600902 after 1336 LBFGS steps Proposed step size: 0.0009638523 New energy: -10089.8731341101 LBFGS step = 0.000963852 Function value and RMS = -10089.8731341101 0.0008121220 after 1337 LBFGS steps Proposed step size: 0.0010987626 New energy: -10089.8731354969 LBFGS step = 0.001098763 Function value and RMS = -10089.8731354969 0.0006078073 after 1338 LBFGS steps Proposed step size: 0.0017365923 New energy: -10089.8731368789 LBFGS step = 0.001736592 Function value and RMS = -10089.8731368789 0.0010064162 after 1339 LBFGS steps Proposed step size: 0.0006812747 New energy: -10089.8731380412 LBFGS step = 0.000681275 Function value and RMS = -10089.8731380412 0.0006003773 after 1340 LBFGS steps Proposed step size: 0.0001948126 New energy: -10089.8731390145 LBFGS step = 0.000194813 Function value and RMS = -10089.8731390145 0.0005601738 after 1341 LBFGS steps Proposed step size: 0.0012405186 New energy: -10089.8731406946 LBFGS step = 0.001240519 Function value and RMS = -10089.8731406946 0.0009348193 after 1342 LBFGS steps Proposed step size: 0.0014610988 New energy: -10089.8731415905 LBFGS step = 0.001461099 Function value and RMS = -10089.8731415905 0.0010066809 after 1343 LBFGS steps Proposed step size: 0.0001584665 New energy: -10089.8731424864 LBFGS step = 0.000158466 Function value and RMS = -10089.8731424864 0.0005523017 after 1344 LBFGS steps Proposed step size: 0.0008303399 New energy: -10089.8731436580 LBFGS step = 0.000830340 Function value and RMS = -10089.8731436580 0.0004668017 after 1345 LBFGS steps Proposed step size: 0.0009719454 New energy: -10089.8731447011 LBFGS step = 0.000971945 Function value and RMS = -10089.8731447011 0.0005804814 after 1346 LBFGS steps Proposed step size: 0.0017574166 New energy: -10089.8731465051 LBFGS step = 0.001757417 Function value and RMS = -10089.8731465051 0.0009371001 after 1347 LBFGS steps Proposed step size: 0.0024908631 New energy: -10089.8731480800 LBFGS step = 0.002490863 Function value and RMS = -10089.8731480800 0.0008255462 after 1348 LBFGS steps Proposed step size: 0.0000905073 New energy: -10089.8731492879 LBFGS step = 0.000090507 Function value and RMS = -10089.8731492879 0.0004632502 after 1349 LBFGS steps Proposed step size: 0.0001484905 New energy: -10089.8731505722 LBFGS step = 0.000148490 Function value and RMS = -10089.8731505722 0.0005810528 after 1350 LBFGS steps Proposed step size: 0.0008395989 New energy: -10089.8731515855 LBFGS step = 0.000839599 Function value and RMS = -10089.8731515855 0.0007800600 after 1351 LBFGS steps Proposed step size: 0.0017286486 New energy: -10089.8731533363 LBFGS step = 0.001728649 Function value and RMS = -10089.8731533363 0.0006071338 after 1352 LBFGS steps Proposed step size: 0.0019048235 New energy: -10089.8731549466 LBFGS step = 0.001904824 Function value and RMS = -10089.8731549466 0.0007910473 after 1353 LBFGS steps Proposed step size: 0.0020423710 New energy: -10089.8731564470 LBFGS step = 0.002042371 Function value and RMS = -10089.8731564470 0.0006553388 after 1354 LBFGS steps Proposed step size: 0.0008264774 New energy: -10089.8731578141 LBFGS step = 0.000826477 Function value and RMS = -10089.8731578141 0.0006448743 after 1355 LBFGS steps Proposed step size: 0.0012219825 New energy: -10089.8731594756 LBFGS step = 0.001221982 Function value and RMS = -10089.8731594756 0.0009105254 after 1356 LBFGS steps Proposed step size: 0.0008990038 New energy: -10089.8731609471 LBFGS step = 0.000899004 Function value and RMS = -10089.8731609471 0.0006432354 after 1357 LBFGS steps Proposed step size: 0.0005192192 New energy: -10089.8731619855 LBFGS step = 0.000519219 Function value and RMS = -10089.8731619855 0.0005973516 after 1358 LBFGS steps Proposed step size: 0.0015825542 New energy: -10089.8731634971 LBFGS step = 0.001582554 Function value and RMS = -10089.8731634971 0.0008805510 after 1359 LBFGS steps Proposed step size: 0.0017992211 New energy: -10089.8731648503 LBFGS step = 0.001799221 Function value and RMS = -10089.8731648503 0.0008558208 after 1360 LBFGS steps Proposed step size: 0.0005578662 New energy: -10089.8731659828 LBFGS step = 0.000557866 Function value and RMS = -10089.8731659828 0.0005811539 after 1361 LBFGS steps Proposed step size: 0.0013810289 New energy: -10089.8731675409 LBFGS step = 0.001381029 Function value and RMS = -10089.8731675409 0.0006012035 after 1362 LBFGS steps Proposed step size: 0.0011185545 New energy: -10089.8731686324 LBFGS step = 0.001118555 Function value and RMS = -10089.8731686324 0.0007598799 after 1363 LBFGS steps Proposed step size: 0.0013755772 New energy: -10089.8731702175 LBFGS step = 0.001375577 Function value and RMS = -10089.8731702175 0.0006918359 after 1364 LBFGS steps Proposed step size: 0.0026098077 New energy: -10089.8731707232 LBFGS step = 0.002609808 Function value and RMS = -10089.8731707232 0.0019265637 after 1365 LBFGS steps Proposed step size: 0.0000433350 New energy: -10089.8731732182 LBFGS step = 0.000043335 Function value and RMS = -10089.8731732182 0.0006298352 after 1366 LBFGS steps Proposed step size: 0.0000701507 New energy: -10089.8731741831 LBFGS step = 0.000070151 Function value and RMS = -10089.8731741831 0.0005181564 after 1367 LBFGS steps Proposed step size: 0.0011612288 New energy: -10089.8731760550 LBFGS step = 0.001161229 Function value and RMS = -10089.8731760550 0.0007057132 after 1368 LBFGS steps Proposed step size: 0.0019664389 New energy: -10089.8731780611 LBFGS step = 0.001966439 Function value and RMS = -10089.8731780611 0.0007792447 after 1369 LBFGS steps Proposed step size: 0.0046486727 New energy: -10089.8731772238 LBFGS step = 0.004648673 Function value and RMS = -10089.8731772238 0.0023173481 after 1370 LBFGS steps Proposed step size: 0.0006289563 New energy: -10089.8731811922 LBFGS step = 0.000628956 Function value and RMS = -10089.8731811922 0.0005383458 after 1371 LBFGS steps Proposed step size: 0.0000956655 New energy: -10089.8731818926 LBFGS step = 0.000095666 Function value and RMS = -10089.8731818926 0.0004595184 after 1372 LBFGS steps Proposed step size: 0.0009784786 New energy: -10089.8731835028 LBFGS step = 0.000978479 Function value and RMS = -10089.8731835028 0.0006300844 after 1373 LBFGS steps Proposed step size: 0.0016253317 New energy: -10089.8731848495 LBFGS step = 0.001625332 Function value and RMS = -10089.8731848495 0.0011307905 after 1374 LBFGS steps Proposed step size: 0.0017425303 New energy: -10089.8731866591 LBFGS step = 0.001742530 Function value and RMS = -10089.8731866591 0.0006226594 after 1375 LBFGS steps Proposed step size: 0.0012370787 New energy: -10089.8731880840 LBFGS step = 0.001237079 Function value and RMS = -10089.8731880840 0.0004904428 after 1376 LBFGS steps Proposed step size: 0.0015473874 New energy: -10089.8731895350 LBFGS step = 0.001547387 Function value and RMS = -10089.8731895350 0.0007866836 after 1377 LBFGS steps Proposed step size: 0.0015075053 New energy: -10089.8731907979 LBFGS step = 0.001507505 Function value and RMS = -10089.8731907979 0.0008803473 after 1378 LBFGS steps Proposed step size: 0.0006790259 New energy: -10089.8731921101 LBFGS step = 0.000679026 Function value and RMS = -10089.8731921101 0.0006243280 after 1379 LBFGS steps Proposed step size: 0.0014443686 New energy: -10089.8731940836 LBFGS step = 0.001444369 Function value and RMS = -10089.8731940836 0.0007645929 after 1380 LBFGS steps Proposed step size: 0.0009846988 New energy: -10089.8731951341 LBFGS step = 0.000984699 Function value and RMS = -10089.8731951341 0.0008772127 after 1381 LBFGS steps Proposed step size: 0.0005260670 New energy: -10089.8731961343 LBFGS step = 0.000526067 Function value and RMS = -10089.8731961343 0.0006938868 after 1382 LBFGS steps Proposed step size: 0.0024356570 New energy: -10089.8731985223 LBFGS step = 0.002435657 Function value and RMS = -10089.8731985223 0.0008538441 after 1383 LBFGS steps Proposed step size: 0.0011325173 New energy: -10089.8731995272 LBFGS step = 0.001132517 Function value and RMS = -10089.8731995272 0.0009362211 after 1384 LBFGS steps Proposed step size: 0.0002339271 New energy: -10089.8732004398 LBFGS step = 0.000233927 Function value and RMS = -10089.8732004398 0.0006885481 after 1385 LBFGS steps Proposed step size: 0.0017332990 New energy: -10089.8732028650 LBFGS step = 0.001733299 Function value and RMS = -10089.8732028650 0.0005832316 after 1386 LBFGS steps Proposed step size: 0.0010987848 New energy: -10089.8732039351 LBFGS step = 0.001098785 Function value and RMS = -10089.8732039351 0.0007665388 after 1387 LBFGS steps Proposed step size: 0.0017012171 New energy: -10089.8732056366 LBFGS step = 0.001701217 Function value and RMS = -10089.8732056366 0.0006877824 after 1388 LBFGS steps Proposed step size: 0.0035050714 New energy: -10089.8732062196 LBFGS step = 0.003505071 Function value and RMS = -10089.8732062196 0.0021372706 after 1389 LBFGS steps Proposed step size: 0.0002947650 New energy: -10089.8732092734 LBFGS step = 0.000294765 Function value and RMS = -10089.8732092734 0.0006304070 after 1390 LBFGS steps Proposed step size: 0.0000481589 New energy: -10089.8732102318 LBFGS step = 0.000048159 Function value and RMS = -10089.8732102318 0.0004844657 after 1391 LBFGS steps Proposed step size: 0.0009023573 New energy: -10089.8732117992 LBFGS step = 0.000902357 Function value and RMS = -10089.8732117992 0.0006234301 after 1392 LBFGS steps Proposed step size: 0.0017162533 New energy: -10089.8732138863 LBFGS step = 0.001716253 Function value and RMS = -10089.8732138863 0.0009479176 after 1393 LBFGS steps Proposed step size: 0.0038954617 New energy: -10089.8732160209 LBFGS step = 0.003895462 Function value and RMS = -10089.8732160209 0.0009305241 after 1394 LBFGS steps Proposed step size: 0.0009861736 New energy: -10089.8732179077 LBFGS step = 0.000986174 Function value and RMS = -10089.8732179077 0.0005629944 after 1395 LBFGS steps Proposed step size: 0.0011341281 New energy: -10089.8732196102 LBFGS step = 0.001134128 Function value and RMS = -10089.8732196102 0.0006730671 after 1396 LBFGS steps Proposed step size: 0.0013467672 New energy: -10089.8732211953 LBFGS step = 0.001346767 Function value and RMS = -10089.8732211953 0.0009124945 after 1397 LBFGS steps Proposed step size: 0.0022450180 New energy: -10089.8732236009 LBFGS step = 0.002245018 Function value and RMS = -10089.8732236009 0.0007165974 after 1398 LBFGS steps Proposed step size: 0.0018059973 New energy: -10089.8732254421 LBFGS step = 0.001805997 Function value and RMS = -10089.8732254421 0.0008627968 after 1399 LBFGS steps Proposed step size: 0.0016714812 New energy: -10089.8732272787 LBFGS step = 0.001671481 Function value and RMS = -10089.8732272787 0.0006802627 after 1400 LBFGS steps Proposed step size: 0.0006542663 New energy: -10089.8732286496 LBFGS step = 0.000654266 Function value and RMS = -10089.8732286496 0.0006335419 after 1401 LBFGS steps Proposed step size: 0.0018161457 New energy: -10089.8732303539 LBFGS step = 0.001816146 Function value and RMS = -10089.8732303539 0.0010990668 after 1402 LBFGS steps Proposed step size: 0.0012909974 New energy: -10089.8732322408 LBFGS step = 0.001290997 Function value and RMS = -10089.8732322408 0.0006715930 after 1403 LBFGS steps Proposed step size: 0.0007915733 New energy: -10089.8732333248 LBFGS step = 0.000791573 Function value and RMS = -10089.8732333248 0.0006449025 after 1404 LBFGS steps Proposed step size: 0.0023521861 New energy: -10089.8732355358 LBFGS step = 0.002352186 Function value and RMS = -10089.8732355358 0.0009795325 after 1405 LBFGS steps Proposed step size: 0.0024277988 New energy: -10089.8732371954 LBFGS step = 0.002427799 Function value and RMS = -10089.8732371954 0.0011342838 after 1406 LBFGS steps Proposed step size: 0.0001446597 New energy: -10089.8732387004 LBFGS step = 0.000144660 Function value and RMS = -10089.8732387004 0.0006380128 after 1407 LBFGS steps Proposed step size: 0.0008714223 New energy: -10089.8732404979 LBFGS step = 0.000871422 Function value and RMS = -10089.8732404979 0.0005714572 after 1408 LBFGS steps Proposed step size: 0.0011187746 New energy: -10089.8732416211 LBFGS step = 0.001118775 Function value and RMS = -10089.8732416211 0.0006863829 after 1409 LBFGS steps Proposed step size: 0.0033584836 New energy: -10089.8732435275 LBFGS step = 0.003358484 Function value and RMS = -10089.8732435275 0.0012153745 after 1410 LBFGS steps Proposed step size: 0.0010937927 New energy: -10089.8732454227 LBFGS step = 0.001093793 Function value and RMS = -10089.8732454227 0.0006615526 after 1411 LBFGS steps Proposed step size: 0.0003547155 New energy: -10089.8732464621 LBFGS step = 0.000354716 Function value and RMS = -10089.8732464621 0.0006051855 after 1412 LBFGS steps Proposed step size: 0.0011418997 New energy: -10089.8732481925 LBFGS step = 0.001141900 Function value and RMS = -10089.8732481925 0.0007147840 after 1413 LBFGS steps Proposed step size: 0.0025751239 New energy: -10089.8732491611 LBFGS step = 0.002575124 Function value and RMS = -10089.8732491611 0.0015513588 after 1414 LBFGS steps Proposed step size: 0.0003742799 New energy: -10089.8732510302 LBFGS step = 0.000374280 Function value and RMS = -10089.8732510302 0.0006820475 after 1415 LBFGS steps Proposed step size: 0.0008465230 New energy: -10089.8732522624 LBFGS step = 0.000846523 Function value and RMS = -10089.8732522624 0.0005495940 after 1416 LBFGS steps Proposed step size: 0.0012593460 New energy: -10089.8732535876 LBFGS step = 0.001259346 Function value and RMS = -10089.8732535876 0.0006913111 after 1417 LBFGS steps Proposed step size: 0.0023089401 New energy: -10089.8732560324 LBFGS step = 0.002308940 Function value and RMS = -10089.8732560324 0.0008392484 after 1418 LBFGS steps Proposed step size: 0.0049888099 New energy: -10089.8732541902 LBFGS step = 0.004988810 Function value and RMS = -10089.8732541902 0.0027555061 after 1419 LBFGS steps Proposed step size: 0.0014261211 New energy: -10089.8732591765 LBFGS step = 0.001426121 Function value and RMS = -10089.8732591765 0.0005863318 after 1420 LBFGS steps Proposed step size: 0.0001374283 New energy: -10089.8732599281 LBFGS step = 0.000137428 Function value and RMS = -10089.8732599281 0.0004750700 after 1421 LBFGS steps Proposed step size: 0.0007557478 New energy: -10089.8732616985 LBFGS step = 0.000755748 Function value and RMS = -10089.8732616985 0.0006578970 after 1422 LBFGS steps Proposed step size: 0.0015134302 New energy: -10089.8732636292 LBFGS step = 0.001513430 Function value and RMS = -10089.8732636292 0.0008923625 after 1423 LBFGS steps Proposed step size: 0.0039343535 New energy: -10089.8732653316 LBFGS step = 0.003934353 Function value and RMS = -10089.8732653316 0.0012374886 after 1424 LBFGS steps Proposed step size: 0.0006297395 New energy: -10089.8732672557 LBFGS step = 0.000629740 Function value and RMS = -10089.8732672557 0.0005789350 after 1425 LBFGS steps Proposed step size: 0.0007944725 New energy: -10089.8732685689 LBFGS step = 0.000794473 Function value and RMS = -10089.8732685689 0.0006530132 after 1426 LBFGS steps Proposed step size: 0.0012312935 New energy: -10089.8732700516 LBFGS step = 0.001231294 Function value and RMS = -10089.8732700516 0.0008056397 after 1427 LBFGS steps Proposed step size: 0.0028938922 New energy: -10089.8732715463 LBFGS step = 0.002893892 Function value and RMS = -10089.8732715463 0.0018098847 after 1428 LBFGS steps Proposed step size: 0.0011908751 New energy: -10089.8732743002 LBFGS step = 0.001190875 Function value and RMS = -10089.8732743002 0.0007190657 after 1429 LBFGS steps Proposed step size: 0.0006914337 New energy: -10089.8732755836 LBFGS step = 0.000691434 Function value and RMS = -10089.8732755836 0.0005700108 after 1430 LBFGS steps Proposed step size: 0.0011552586 New energy: -10089.8732770858 LBFGS step = 0.001155259 Function value and RMS = -10089.8732770858 0.0007428185 after 1431 LBFGS steps Proposed step size: 0.0021064483 New energy: -10089.8732791170 LBFGS step = 0.002106448 Function value and RMS = -10089.8732791170 0.0009291334 after 1432 LBFGS steps Proposed step size: 0.0041284586 New energy: -10089.8732804162 LBFGS step = 0.004128459 Function value and RMS = -10089.8732804162 0.0016256132 after 1433 LBFGS steps Proposed step size: 0.0001131948 New energy: -10089.8732829755 LBFGS step = 0.000113195 Function value and RMS = -10089.8732829755 0.0005888187 after 1434 LBFGS steps Proposed step size: 0.0002274544 New energy: -10089.8732840633 LBFGS step = 0.000227454 Function value and RMS = -10089.8732840633 0.0005931308 after 1435 LBFGS steps Proposed step size: 0.0009247159 New energy: -10089.8732855469 LBFGS step = 0.000924716 Function value and RMS = -10089.8732855469 0.0007409197 after 1436 LBFGS steps Proposed step size: 0.0023297443 New energy: -10089.8732878920 LBFGS step = 0.002329744 Function value and RMS = -10089.8732878920 0.0009911277 after 1437 LBFGS steps Proposed step size: 0.0042218035 New energy: -10089.8732887879 LBFGS step = 0.004221803 Function value and RMS = -10089.8732887879 0.0015635487 after 1438 LBFGS steps Proposed step size: 0.0003279299 New energy: -10089.8732911693 LBFGS step = 0.000327930 Function value and RMS = -10089.8732911693 0.0005470618 after 1439 LBFGS steps Proposed step size: 0.0003012075 New energy: -10089.8732921621 LBFGS step = 0.000301208 Function value and RMS = -10089.8732921621 0.0005583038 after 1440 LBFGS steps Proposed step size: 0.0010775358 New energy: -10089.8732935535 LBFGS step = 0.001077536 Function value and RMS = -10089.8732935535 0.0007456878 after 1441 LBFGS steps Proposed step size: 0.0023835535 New energy: -10089.8732957207 LBFGS step = 0.002383553 Function value and RMS = -10089.8732957207 0.0011523241 after 1442 LBFGS steps Proposed step size: 0.0034584761 New energy: -10089.8732979046 LBFGS step = 0.003458476 Function value and RMS = -10089.8732979046 0.0009257676 after 1443 LBFGS steps Proposed step size: 0.0006630024 New energy: -10089.8732995670 LBFGS step = 0.000663002 Function value and RMS = -10089.8732995670 0.0005690293 after 1444 LBFGS steps Proposed step size: 0.0012056120 New energy: -10089.8733015852 LBFGS step = 0.001205612 Function value and RMS = -10089.8733015852 0.0007791603 after 1445 LBFGS steps Proposed step size: 0.0014164786 New energy: -10089.8733030334 LBFGS step = 0.001416479 Function value and RMS = -10089.8733030334 0.0009628532 after 1446 LBFGS steps Proposed step size: 0.0027238371 New energy: -10089.8733056588 LBFGS step = 0.002723837 Function value and RMS = -10089.8733056588 0.0008062960 after 1447 LBFGS steps Proposed step size: 0.0036537747 New energy: -10089.8733066889 LBFGS step = 0.003653775 Function value and RMS = -10089.8733066889 0.0020245361 after 1448 LBFGS steps Proposed step size: 0.0006002638 New energy: -10089.8733097073 LBFGS step = 0.000600264 Function value and RMS = -10089.8733097073 0.0007330073 after 1449 LBFGS steps Proposed step size: 0.0003723697 New energy: -10089.8733110940 LBFGS step = 0.000372370 Function value and RMS = -10089.8733110940 0.0006049954 after 1450 LBFGS steps Proposed step size: 0.0013965141 New energy: -10089.8733129399 LBFGS step = 0.001396514 Function value and RMS = -10089.8733129399 0.0007377239 after 1451 LBFGS steps Proposed step size: 0.0025150809 New energy: -10089.8733155290 LBFGS step = 0.002515081 Function value and RMS = -10089.8733155290 0.0008935408 after 1452 LBFGS steps Proposed step size: 0.0054941208 New energy: -10089.8733158456 LBFGS step = 0.005494121 Function value and RMS = -10089.8733158456 0.0020722262 after 1453 LBFGS steps Proposed step size: 0.0007654412 New energy: -10089.8733194238 LBFGS step = 0.000765441 Function value and RMS = -10089.8733194238 0.0005661217 after 1454 LBFGS steps Proposed step size: 0.0000660683 New energy: -10089.8733202871 LBFGS step = 0.000066068 Function value and RMS = -10089.8733202871 0.0005316986 after 1455 LBFGS steps Proposed step size: 0.0010533852 New energy: -10089.8733221320 LBFGS step = 0.001053385 Function value and RMS = -10089.8733221320 0.0006689352 after 1456 LBFGS steps Proposed step size: 0.0023700491 New energy: -10089.8733232338 LBFGS step = 0.002370049 Function value and RMS = -10089.8733232338 0.0016422198 after 1457 LBFGS steps Proposed step size: 0.0013285270 New energy: -10089.8733254159 LBFGS step = 0.001328527 Function value and RMS = -10089.8733254159 0.0006748805 after 1458 LBFGS steps Proposed step size: 0.0012376748 New energy: -10089.8733267197 LBFGS step = 0.001237675 Function value and RMS = -10089.8733267197 0.0005088577 after 1459 LBFGS steps Proposed step size: 0.0015247773 New energy: -10089.8733280124 LBFGS step = 0.001524777 Function value and RMS = -10089.8733280124 0.0006402709 after 1460 LBFGS steps Proposed step size: 0.0022798993 New energy: -10089.8733300669 LBFGS step = 0.002279899 Function value and RMS = -10089.8733300669 0.0009499275 after 1461 LBFGS steps Proposed step size: 0.0035271332 New energy: -10089.8733320031 LBFGS step = 0.003527133 Function value and RMS = -10089.8733320031 0.0010362874 after 1462 LBFGS steps Proposed step size: 0.0000796171 New energy: -10089.8733337140 LBFGS step = 0.000079617 Function value and RMS = -10089.8733337140 0.0005147015 after 1463 LBFGS steps Proposed step size: 0.0001021392 New energy: -10089.8733349433 LBFGS step = 0.000102139 Function value and RMS = -10089.8733349433 0.0005781278 after 1464 LBFGS steps Proposed step size: 0.0006750038 New energy: -10089.8733361438 LBFGS step = 0.000675004 Function value and RMS = -10089.8733361438 0.0007503064 after 1465 LBFGS steps Proposed step size: 0.0024637692 New energy: -10089.8733381648 LBFGS step = 0.002463769 Function value and RMS = -10089.8733381648 0.0008619394 after 1466 LBFGS steps Proposed step size: 0.0021859463 New energy: -10089.8733400647 LBFGS step = 0.002185946 Function value and RMS = -10089.8733400647 0.0006882665 after 1467 LBFGS steps Proposed step size: 0.0021272431 New energy: -10089.8733415753 LBFGS step = 0.002127243 Function value and RMS = -10089.8733415753 0.0006663088 after 1468 LBFGS steps Proposed step size: 0.0019401692 New energy: -10089.8733430486 LBFGS step = 0.001940169 Function value and RMS = -10089.8733430486 0.0008796054 after 1469 LBFGS steps Proposed step size: 0.0011790068 New energy: -10089.8733446477 LBFGS step = 0.001179007 Function value and RMS = -10089.8733446477 0.0006566708 after 1470 LBFGS steps Proposed step size: 0.0010962783 New energy: -10089.8733463101 LBFGS step = 0.001096278 Function value and RMS = -10089.8733463101 0.0006362153 after 1471 LBFGS steps Proposed step size: 0.0010124125 New energy: -10089.8733475376 LBFGS step = 0.001012412 Function value and RMS = -10089.8733475376 0.0009417892 after 1472 LBFGS steps Proposed step size: 0.0004951962 New energy: -10089.8733486170 LBFGS step = 0.000495196 Function value and RMS = -10089.8733486170 0.0006128134 after 1473 LBFGS steps Proposed step size: 0.0012784131 New energy: -10089.8733503120 LBFGS step = 0.001278413 Function value and RMS = -10089.8733503120 0.0006170708 after 1474 LBFGS steps Proposed step size: 0.0015947428 New energy: -10089.8733517686 LBFGS step = 0.001594743 Function value and RMS = -10089.8733517686 0.0007542740 after 1475 LBFGS steps Proposed step size: 0.0029129323 New energy: -10089.8733531479 LBFGS step = 0.002912932 Function value and RMS = -10089.8733531479 0.0010176844 after 1476 LBFGS steps Proposed step size: 0.0008691900 New energy: -10089.8733547907 LBFGS step = 0.000869190 Function value and RMS = -10089.8733547907 0.0005972507 after 1477 LBFGS steps Proposed step size: 0.0008845649 New energy: -10089.8733563712 LBFGS step = 0.000884565 Function value and RMS = -10089.8733563712 0.0006479569 after 1478 LBFGS steps Proposed step size: 0.0010143163 New energy: -10089.8733577095 LBFGS step = 0.001014316 Function value and RMS = -10089.8733577095 0.0007764063 after 1479 LBFGS steps Proposed step size: 0.0025316555 New energy: -10089.8733588196 LBFGS step = 0.002531656 Function value and RMS = -10089.8733588196 0.0014419423 after 1480 LBFGS steps Proposed step size: 0.0003101887 New energy: -10089.8733606124 LBFGS step = 0.000310189 Function value and RMS = -10089.8733606124 0.0005797047 after 1481 LBFGS steps Proposed step size: 0.0006102363 New energy: -10089.8733616928 LBFGS step = 0.000610236 Function value and RMS = -10089.8733616928 0.0005496648 after 1482 LBFGS steps Proposed step size: 0.0012665116 New energy: -10089.8733628858 LBFGS step = 0.001266512 Function value and RMS = -10089.8733628858 0.0006713504 after 1483 LBFGS steps Proposed step size: 0.0022419223 New energy: -10089.8733650250 LBFGS step = 0.002241922 Function value and RMS = -10089.8733650250 0.0008457321 after 1484 LBFGS steps Proposed step size: 0.0049157175 New energy: -10089.8733658399 LBFGS step = 0.004915718 Function value and RMS = -10089.8733658399 0.0015739947 after 1485 LBFGS steps Proposed step size: 0.0007452648 New energy: -10089.8733682400 LBFGS step = 0.000745265 Function value and RMS = -10089.8733682400 0.0005056458 after 1486 LBFGS steps Proposed step size: 0.0001959360 New energy: -10089.8733690158 LBFGS step = 0.000195936 Function value and RMS = -10089.8733690158 0.0004941527 after 1487 LBFGS steps Proposed step size: 0.0007160035 New energy: -10089.8733703308 LBFGS step = 0.000716004 Function value and RMS = -10089.8733703308 0.0006579928 after 1488 LBFGS steps Proposed step size: 0.0021361363 New energy: -10089.8733712472 LBFGS step = 0.002136136 Function value and RMS = -10089.8733712472 0.0014642365 after 1489 LBFGS steps Proposed step size: 0.0010805503 New energy: -10089.8733731126 LBFGS step = 0.001080550 Function value and RMS = -10089.8733731126 0.0006148010 after 1490 LBFGS steps Proposed step size: 0.0013387844 New energy: -10089.8733741222 LBFGS step = 0.001338784 Function value and RMS = -10089.8733741222 0.0004911186 after 1491 LBFGS steps Proposed step size: 0.0014508405 New energy: -10089.8733751168 LBFGS step = 0.001450840 Function value and RMS = -10089.8733751168 0.0005896001 after 1492 LBFGS steps Proposed step size: 0.0021629534 New energy: -10089.8733768305 LBFGS step = 0.002162953 Function value and RMS = -10089.8733768305 0.0009303115 after 1493 LBFGS steps Proposed step size: 0.0025906908 New energy: -10089.8733784072 LBFGS step = 0.002590691 Function value and RMS = -10089.8733784072 0.0007927478 after 1494 LBFGS steps Proposed step size: 0.0002093795 New energy: -10089.8733795658 LBFGS step = 0.000209379 Function value and RMS = -10089.8733795658 0.0004716703 after 1495 LBFGS steps Proposed step size: 0.0002074171 New energy: -10089.8733808734 LBFGS step = 0.000207417 Function value and RMS = -10089.8733808734 0.0005775599 after 1496 LBFGS steps Proposed step size: 0.0007929100 New energy: -10089.8733818755 LBFGS step = 0.000792910 Function value and RMS = -10089.8733818755 0.0008068161 after 1497 LBFGS steps Proposed step size: 0.0017158363 New energy: -10089.8733834019 LBFGS step = 0.001715836 Function value and RMS = -10089.8733834019 0.0006115627 after 1498 LBFGS steps Proposed step size: 0.0025000781 New energy: -10089.8733848520 LBFGS step = 0.002500078 Function value and RMS = -10089.8733848520 0.0008369067 after 1499 LBFGS steps Proposed step size: 0.0021869432 New energy: -10089.8733861865 LBFGS step = 0.002186943 Function value and RMS = -10089.8733861865 0.0006013136 after 1500 LBFGS steps Proposed step size: 0.0004196276 New energy: -10089.8733871980 LBFGS step = 0.000419628 Function value and RMS = -10089.8733871980 0.0005564923 after 1501 LBFGS steps Proposed step size: 0.0010534784 New energy: -10089.8733885521 LBFGS step = 0.001053478 Function value and RMS = -10089.8733885521 0.0010312202 after 1502 LBFGS steps Proposed step size: 0.0006520977 New energy: -10089.8733896948 LBFGS step = 0.000652098 Function value and RMS = -10089.8733896948 0.0006568220 after 1503 LBFGS steps Proposed step size: 0.0001758930 New energy: -10089.8733904669 LBFGS step = 0.000175893 Function value and RMS = -10089.8733904669 0.0005117579 after 1504 LBFGS steps Proposed step size: 0.0014040489 New energy: -10089.8733919617 LBFGS step = 0.001404049 Function value and RMS = -10089.8733919617 0.0005857697 after 1505 LBFGS steps Proposed step size: 0.0020213705 New energy: -10089.8733927067 LBFGS step = 0.002021370 Function value and RMS = -10089.8733927067 0.0011360383 after 1506 LBFGS steps Proposed step size: 0.0003439425 New energy: -10089.8733938038 LBFGS step = 0.000343943 Function value and RMS = -10089.8733938038 0.0005749472 after 1507 LBFGS steps Proposed step size: 0.0010074945 New energy: -10089.8733948963 LBFGS step = 0.001007494 Function value and RMS = -10089.8733948963 0.0004624662 after 1508 LBFGS steps Proposed step size: 0.0009544489 New energy: -10089.8733957335 LBFGS step = 0.000954449 Function value and RMS = -10089.8733957335 0.0005570169 after 1509 LBFGS steps Proposed step size: 0.0019490387 New energy: -10089.8733975748 LBFGS step = 0.001949039 Function value and RMS = -10089.8733975748 0.0007933994 after 1510 LBFGS steps Proposed step size: 0.0042492082 New energy: -10089.8733970523 LBFGS step = 0.004249208 Function value and RMS = -10089.8733970523 0.0019637882 after 1511 LBFGS steps Proposed step size: 0.0014831982 New energy: -10089.8734000288 LBFGS step = 0.001483198 Function value and RMS = -10089.8734000288 0.0004721274 after 1512 LBFGS steps Proposed step size: 0.0001854947 New energy: -10089.8734005876 LBFGS step = 0.000185495 Function value and RMS = -10089.8734005876 0.0003965930 after 1513 LBFGS steps Proposed step size: 0.0005820270 New energy: -10089.8734017080 LBFGS step = 0.000582027 Function value and RMS = -10089.8734017080 0.0005386983 after 1514 LBFGS steps Proposed step size: 0.0012889670 New energy: -10089.8734027166 LBFGS step = 0.001288967 Function value and RMS = -10089.8734027166 0.0010845255 after 1515 LBFGS steps Proposed step size: 0.0014430656 New energy: -10089.8734040027 LBFGS step = 0.001443066 Function value and RMS = -10089.8734040027 0.0005937499 after 1516 LBFGS steps Proposed step size: 0.0017957616 New energy: -10089.8734052274 LBFGS step = 0.001795762 Function value and RMS = -10089.8734052274 0.0004694529 after 1517 LBFGS steps Proposed step size: 0.0015595695 New energy: -10089.8734064158 LBFGS step = 0.001559569 Function value and RMS = -10089.8734064158 0.0006111025 after 1518 LBFGS steps Proposed step size: 0.0024036924 New energy: -10089.8734074440 LBFGS step = 0.002403692 Function value and RMS = -10089.8734074440 0.0011830233 after 1519 LBFGS steps Proposed step size: 0.0003054745 New energy: -10089.8734089099 LBFGS step = 0.000305474 Function value and RMS = -10089.8734089099 0.0005716741 after 1520 LBFGS steps Proposed step size: 0.0001088858 New energy: -10089.8734100144 LBFGS step = 0.000108886 Function value and RMS = -10089.8734100144 0.0004967505 after 1521 LBFGS steps Proposed step size: 0.0004776548 New energy: -10089.8734110873 LBFGS step = 0.000477655 Function value and RMS = -10089.8734110873 0.0005620314 after 1522 LBFGS steps Proposed step size: 0.0019003660 New energy: -10089.8734125104 LBFGS step = 0.001900366 Function value and RMS = -10089.8734125104 0.0009976026 after 1523 LBFGS steps Proposed step size: 0.0017475594 New energy: -10089.8734139744 LBFGS step = 0.001747559 Function value and RMS = -10089.8734139744 0.0005797869 after 1524 LBFGS steps Proposed step size: 0.0006900012 New energy: -10089.8734148163 LBFGS step = 0.000690001 Function value and RMS = -10089.8734148163 0.0004350987 after 1525 LBFGS steps Proposed step size: 0.0013453298 New energy: -10089.8734159619 LBFGS step = 0.001345330 Function value and RMS = -10089.8734159619 0.0005942747 after 1526 LBFGS steps Proposed step size: 0.0009095615 New energy: -10089.8734169994 LBFGS step = 0.000909561 Function value and RMS = -10089.8734169994 0.0008006017 after 1527 LBFGS steps Proposed step size: 0.0007751034 New energy: -10089.8734182203 LBFGS step = 0.000775103 Function value and RMS = -10089.8734182203 0.0006376519 after 1528 LBFGS steps Proposed step size: 0.0016423008 New energy: -10089.8734194590 LBFGS step = 0.001642301 Function value and RMS = -10089.8734194590 0.0008915584 after 1529 LBFGS steps Proposed step size: 0.0003464821 New energy: -10089.8734205477 LBFGS step = 0.000346482 Function value and RMS = -10089.8734205477 0.0005728599 after 1530 LBFGS steps Proposed step size: 0.0003177378 New energy: -10089.8734213123 LBFGS step = 0.000317738 Function value and RMS = -10089.8734213123 0.0005646239 after 1531 LBFGS steps Proposed step size: 0.0017928418 New energy: -10089.8734230259 LBFGS step = 0.001792842 Function value and RMS = -10089.8734230259 0.0007235084 after 1532 LBFGS steps Proposed step size: 0.0022054445 New energy: -10089.8734232020 LBFGS step = 0.002205445 Function value and RMS = -10089.8734232020 0.0015095469 after 1533 LBFGS steps Proposed step size: 0.0000638318 New energy: -10089.8734246530 LBFGS step = 0.000063832 Function value and RMS = -10089.8734246530 0.0005797645 after 1534 LBFGS steps Proposed step size: 0.0004744656 New energy: -10089.8734254939 LBFGS step = 0.000474466 Function value and RMS = -10089.8734254939 0.0004116920 after 1535 LBFGS steps Proposed step size: 0.0012538776 New energy: -10089.8734266972 LBFGS step = 0.001253878 Function value and RMS = -10089.8734266972 0.0006118215 after 1536 LBFGS steps Proposed step size: 0.0014675415 New energy: -10089.8734280886 LBFGS step = 0.001467541 Function value and RMS = -10089.8734280886 0.0006487165 after 1537 LBFGS steps Proposed step size: 0.0044498174 New energy: -10089.8734272001 LBFGS step = 0.004449817 Function value and RMS = -10089.8734272001 0.0024782509 after 1538 LBFGS steps Proposed step size: 0.0007392388 New energy: -10089.8734307820 LBFGS step = 0.000739239 Function value and RMS = -10089.8734307820 0.0005963034 after 1539 LBFGS steps Proposed step size: 0.0000425224 New energy: -10089.8734314982 LBFGS step = 0.000042522 Function value and RMS = -10089.8734314982 0.0003979019 after 1540 LBFGS steps Proposed step size: 0.0010669775 New energy: -10089.8734329455 LBFGS step = 0.001066978 Function value and RMS = -10089.8734329455 0.0005680990 after 1541 LBFGS steps Proposed step size: 0.0015068070 New energy: -10089.8734344682 LBFGS step = 0.001506807 Function value and RMS = -10089.8734344682 0.0006502894 after 1542 LBFGS steps Proposed step size: 0.0057335180 New energy: -10089.8734330665 LBFGS step = 0.005733518 Function value and RMS = -10089.8734330665 0.0025667029 after 1543 LBFGS steps Proposed step size: 0.0012799715 New energy: -10089.8734373748 LBFGS step = 0.001279972 Function value and RMS = -10089.8734373748 0.0005117669 after 1544 LBFGS steps Proposed step size: 0.0000552147 New energy: -10089.8734380193 LBFGS step = 0.000055215 Function value and RMS = -10089.8734380193 0.0004333694 after 1545 LBFGS steps Proposed step size: 0.0011958193 New energy: -10089.8734396091 LBFGS step = 0.001195819 Function value and RMS = -10089.8734396091 0.0005695264 after 1546 LBFGS steps Proposed step size: 0.0019634171 New energy: -10089.8734409157 LBFGS step = 0.001963417 Function value and RMS = -10089.8734409157 0.0012077044 after 1547 LBFGS steps Proposed step size: 0.0019944760 New energy: -10089.8734426629 LBFGS step = 0.001994476 Function value and RMS = -10089.8734426629 0.0006067846 after 1548 LBFGS steps Proposed step size: 0.0013299686 New energy: -10089.8734438298 LBFGS step = 0.001329969 Function value and RMS = -10089.8734438298 0.0004627853 after 1549 LBFGS steps Proposed step size: 0.0014650419 New energy: -10089.8734450238 LBFGS step = 0.001465042 Function value and RMS = -10089.8734450238 0.0006555082 after 1550 LBFGS steps Proposed step size: 0.0019283127 New energy: -10089.8734461749 LBFGS step = 0.001928313 Function value and RMS = -10089.8734461749 0.0009174134 after 1551 LBFGS steps Proposed step size: 0.0005143477 New energy: -10089.8734472282 LBFGS step = 0.000514348 Function value and RMS = -10089.8734472282 0.0005633772 after 1552 LBFGS steps Proposed step size: 0.0009543713 New energy: -10089.8734488068 LBFGS step = 0.000954371 Function value and RMS = -10089.8734488068 0.0005272176 after 1553 LBFGS steps Proposed step size: 0.0009974956 New energy: -10089.8734497000 LBFGS step = 0.000997496 Function value and RMS = -10089.8734497000 0.0007131752 after 1554 LBFGS steps Proposed step size: 0.0017852257 New energy: -10089.8734511994 LBFGS step = 0.001785226 Function value and RMS = -10089.8734511994 0.0005804362 after 1555 LBFGS steps Proposed step size: 0.0018094262 New energy: -10089.8734524334 LBFGS step = 0.001809426 Function value and RMS = -10089.8734524334 0.0007940056 after 1556 LBFGS steps Proposed step size: 0.0016840007 New energy: -10089.8734537615 LBFGS step = 0.001684001 Function value and RMS = -10089.8734537615 0.0005455035 after 1557 LBFGS steps Proposed step size: 0.0003430556 New energy: -10089.8734546807 LBFGS step = 0.000343056 Function value and RMS = -10089.8734546807 0.0005096745 after 1558 LBFGS steps Proposed step size: 0.0009683475 New energy: -10089.8734558709 LBFGS step = 0.000968347 Function value and RMS = -10089.8734558709 0.0007716327 after 1559 LBFGS steps Proposed step size: 0.0013623091 New energy: -10089.8734569233 LBFGS step = 0.001362309 Function value and RMS = -10089.8734569233 0.0008869329 after 1560 LBFGS steps Proposed step size: 0.0004666103 New energy: -10089.8734578677 LBFGS step = 0.000466610 Function value and RMS = -10089.8734578677 0.0005483865 after 1561 LBFGS steps Proposed step size: 0.0015181805 New energy: -10089.8734593065 LBFGS step = 0.001518180 Function value and RMS = -10089.8734593065 0.0005222428 after 1562 LBFGS steps Proposed step size: 0.0012705762 New energy: -10089.8734603422 LBFGS step = 0.001270576 Function value and RMS = -10089.8734603422 0.0006432806 after 1563 LBFGS steps Proposed step size: 0.0027968071 New energy: -10089.8734616898 LBFGS step = 0.002796807 Function value and RMS = -10089.8734616898 0.0010978700 after 1564 LBFGS steps Proposed step size: 0.0004321037 New energy: -10089.8734631222 LBFGS step = 0.000432104 Function value and RMS = -10089.8734631222 0.0005312401 after 1565 LBFGS steps Proposed step size: 0.0000573051 New energy: -10089.8734639110 LBFGS step = 0.000057305 Function value and RMS = -10089.8734639110 0.0005103920 after 1566 LBFGS steps Proposed step size: 0.0005309507 New energy: -10089.8734651431 LBFGS step = 0.000530951 Function value and RMS = -10089.8734651431 0.0006460369 after 1567 LBFGS steps Proposed step size: 0.0016183141 New energy: -10089.8734659832 LBFGS step = 0.001618314 Function value and RMS = -10089.8734659832 0.0013974473 after 1568 LBFGS steps Proposed step size: 0.0007957157 New energy: -10089.8734675488 LBFGS step = 0.000795716 Function value and RMS = -10089.8734675488 0.0006485521 after 1569 LBFGS steps Proposed step size: 0.0013518608 New energy: -10089.8734688032 LBFGS step = 0.001351861 Function value and RMS = -10089.8734688032 0.0005286090 after 1570 LBFGS steps Proposed step size: 0.0013435173 New energy: -10089.8734698314 LBFGS step = 0.001343517 Function value and RMS = -10089.8734698314 0.0006675644 after 1571 LBFGS steps Proposed step size: 0.0020695310 New energy: -10089.8734719018 LBFGS step = 0.002069531 Function value and RMS = -10089.8734719018 0.0007437758 after 1572 LBFGS steps Proposed step size: 0.0038425676 New energy: -10089.8734676838 LBFGS step = 0.003842568 Function value and RMS = -10089.8734676838 0.0034000323 after 1573 LBFGS steps Proposed step size: 0.0011909524 New energy: -10089.8734746519 LBFGS step = 0.001190952 Function value and RMS = -10089.8734746519 0.0005770441 after 1574 LBFGS steps Proposed step size: 0.0001726841 New energy: -10089.8734752294 LBFGS step = 0.000172684 Function value and RMS = -10089.8734752294 0.0004341260 after 1575 LBFGS steps Proposed step size: 0.0004859069 New energy: -10089.8734768070 LBFGS step = 0.000485907 Function value and RMS = -10089.8734768070 0.0005639370 after 1576 LBFGS steps Proposed step size: 0.0012271543 New energy: -10089.8734783120 LBFGS step = 0.001227154 Function value and RMS = -10089.8734783120 0.0006996678 after 1577 LBFGS steps Proposed step size: 0.0034473543 New energy: -10089.8734793123 LBFGS step = 0.003447354 Function value and RMS = -10089.8734793123 0.0013588184 after 1578 LBFGS steps Proposed step size: 0.0000948970 New energy: -10089.8734811312 LBFGS step = 0.000094897 Function value and RMS = -10089.8734811312 0.0004725073 after 1579 LBFGS steps Proposed step size: 0.0003101637 New energy: -10089.8734818026 LBFGS step = 0.000310164 Function value and RMS = -10089.8734818026 0.0004893849 after 1580 LBFGS steps Proposed step size: 0.0008977456 New energy: -10089.8734830273 LBFGS step = 0.000897746 Function value and RMS = -10089.8734830273 0.0006401171 after 1581 LBFGS steps Proposed step size: 0.0020450572 New energy: -10089.8734837333 LBFGS step = 0.002045057 Function value and RMS = -10089.8734837333 0.0016344231 after 1582 LBFGS steps Proposed step size: 0.0006565440 New energy: -10089.8734857710 LBFGS step = 0.000656544 Function value and RMS = -10089.8734857710 0.0006284381 after 1583 LBFGS steps Proposed step size: 0.0006574652 New energy: -10089.8734867405 LBFGS step = 0.000657465 Function value and RMS = -10089.8734867405 0.0004750092 after 1584 LBFGS steps Proposed step size: 0.0011120286 New energy: -10089.8734878544 LBFGS step = 0.001112029 Function value and RMS = -10089.8734878544 0.0006041887 after 1585 LBFGS steps Proposed step size: 0.0018730332 New energy: -10089.8734895885 LBFGS step = 0.001873033 Function value and RMS = -10089.8734895885 0.0007186846 after 1586 LBFGS steps Proposed step size: 0.0042502279 New energy: -10089.8734889738 LBFGS step = 0.004250228 Function value and RMS = -10089.8734889738 0.0021520629 after 1587 LBFGS steps Proposed step size: 0.0007495455 New energy: -10089.8734923713 LBFGS step = 0.000749546 Function value and RMS = -10089.8734923713 0.0005019510 after 1588 LBFGS steps Proposed step size: 0.0000806136 New energy: -10089.8734929003 LBFGS step = 0.000080614 Function value and RMS = -10089.8734929003 0.0004222734 after 1589 LBFGS steps Proposed step size: 0.0006699205 New energy: -10089.8734940784 LBFGS step = 0.000669921 Function value and RMS = -10089.8734940784 0.0005590443 after 1590 LBFGS steps Proposed step size: 0.0015005478 New energy: -10089.8734955732 LBFGS step = 0.001500548 Function value and RMS = -10089.8734955732 0.0008897420 after 1591 LBFGS steps Proposed step size: 0.0025677087 New energy: -10089.8734971266 LBFGS step = 0.002567709 Function value and RMS = -10089.8734971266 0.0006988956 after 1592 LBFGS steps Proposed step size: 0.0012420517 New energy: -10089.8734984817 LBFGS step = 0.001242052 Function value and RMS = -10089.8734984817 0.0004854863 after 1593 LBFGS steps Proposed step size: 0.0020287915 New energy: -10089.8734999998 LBFGS step = 0.002028791 Function value and RMS = -10089.8734999998 0.0007203439 after 1594 LBFGS steps Proposed step size: 0.0013138566 New energy: -10089.8735009097 LBFGS step = 0.001313857 Function value and RMS = -10089.8735009097 0.0009474401 after 1595 LBFGS steps Proposed step size: 0.0002752699 New energy: -10089.8735017972 LBFGS step = 0.000275270 Function value and RMS = -10089.8735017972 0.0006046500 after 1596 LBFGS steps Proposed step size: 0.0011031942 New energy: -10089.8735033730 LBFGS step = 0.001103194 Function value and RMS = -10089.8735033730 0.0005148518 after 1597 LBFGS steps Proposed step size: 0.0008591804 New energy: -10089.8735041153 LBFGS step = 0.000859180 Function value and RMS = -10089.8735041153 0.0005842984 after 1598 LBFGS steps Proposed step size: 0.0033069206 New energy: -10089.8735057721 LBFGS step = 0.003306921 Function value and RMS = -10089.8735057721 0.0009626215 after 1599 LBFGS steps Proposed step size: 0.0012211187 New energy: -10089.8735070806 LBFGS step = 0.001221119 Function value and RMS = -10089.8735070806 0.0007355517 after 1600 LBFGS steps Proposed step size: 0.0000852012 New energy: -10089.8735079672 LBFGS step = 0.000085201 Function value and RMS = -10089.8735079672 0.0005735229 after 1601 LBFGS steps Proposed step size: 0.0006137230 New energy: -10089.8735093037 LBFGS step = 0.000613723 Function value and RMS = -10089.8735093037 0.0005593961 after 1602 LBFGS steps Proposed step size: 0.0015258528 New energy: -10089.8735104855 LBFGS step = 0.001525853 Function value and RMS = -10089.8735104855 0.0008306849 after 1603 LBFGS steps Proposed step size: 0.0015318657 New energy: -10089.8735117679 LBFGS step = 0.001531866 Function value and RMS = -10089.8735117679 0.0005711630 after 1604 LBFGS steps Proposed step size: 0.0014994898 New energy: -10089.8735128958 LBFGS step = 0.001499490 Function value and RMS = -10089.8735128958 0.0006543509 after 1605 LBFGS steps Proposed step size: 0.0006267822 New energy: -10089.8735135859 LBFGS step = 0.000626782 Function value and RMS = -10089.8735135859 0.0004997050 after 1606 LBFGS steps Proposed step size: 0.0005317876 New energy: -10089.8735145004 LBFGS step = 0.000531788 Function value and RMS = -10089.8735145004 0.0005174632 after 1607 LBFGS steps Proposed step size: 0.0009630823 New energy: -10089.8735155603 LBFGS step = 0.000963082 Function value and RMS = -10089.8735155603 0.0008170856 after 1608 LBFGS steps Proposed step size: 0.0011970664 New energy: -10089.8735166062 LBFGS step = 0.001197066 Function value and RMS = -10089.8735166062 0.0006370039 after 1609 LBFGS steps Proposed step size: 0.0005582067 New energy: -10089.8735175179 LBFGS step = 0.000558207 Function value and RMS = -10089.8735175179 0.0005038267 after 1610 LBFGS steps Proposed step size: 0.0013050346 New energy: -10089.8735189065 LBFGS step = 0.001305035 Function value and RMS = -10089.8735189065 0.0006047921 after 1611 LBFGS steps Proposed step size: 0.0013576968 New energy: -10089.8735197987 LBFGS step = 0.001357697 Function value and RMS = -10089.8735197987 0.0008513119 after 1612 LBFGS steps Proposed step size: 0.0009890030 New energy: -10089.8735207301 LBFGS step = 0.000989003 Function value and RMS = -10089.8735207301 0.0005869150 after 1613 LBFGS steps Proposed step size: 0.0014961210 New energy: -10089.8735220972 LBFGS step = 0.001496121 Function value and RMS = -10089.8735220972 0.0005495250 after 1614 LBFGS steps Proposed step size: 0.0007677795 New energy: -10089.8735228954 LBFGS step = 0.000767779 Function value and RMS = -10089.8735228954 0.0006236496 after 1615 LBFGS steps Proposed step size: 0.0013467945 New energy: -10089.8735242635 LBFGS step = 0.001346795 Function value and RMS = -10089.8735242635 0.0006074354 after 1616 LBFGS steps Proposed step size: 0.0017229408 New energy: -10089.8735246789 LBFGS step = 0.001722941 Function value and RMS = -10089.8735246789 0.0014469151 after 1617 LBFGS steps Proposed step size: 0.0000440956 New energy: -10089.8735261541 LBFGS step = 0.000044096 Function value and RMS = -10089.8735261541 0.0004936763 after 1618 LBFGS steps Proposed step size: 0.0000986120 New energy: -10089.8735267781 LBFGS step = 0.000098612 Function value and RMS = -10089.8735267781 0.0004076034 after 1619 LBFGS steps Proposed step size: 0.0006325375 New energy: -10089.8735276684 LBFGS step = 0.000632537 Function value and RMS = -10089.8735276684 0.0005567115 after 1620 LBFGS steps Proposed step size: 0.0011636280 New energy: -10089.8735289769 LBFGS step = 0.001163628 Function value and RMS = -10089.8735289769 0.0006814570 after 1621 LBFGS steps Proposed step size: 0.0028482259 New energy: -10089.8735294379 LBFGS step = 0.002848226 Function value and RMS = -10089.8735294379 0.0014860896 after 1622 LBFGS steps Proposed step size: 0.0000369702 New energy: -10089.8735312447 LBFGS step = 0.000036970 Function value and RMS = -10089.8735312447 0.0004577606 after 1623 LBFGS steps Proposed step size: 0.0001350592 New energy: -10089.8735319115 LBFGS step = 0.000135059 Function value and RMS = -10089.8735319115 0.0004118494 after 1624 LBFGS steps Proposed step size: 0.0006870424 New energy: -10089.8735327786 LBFGS step = 0.000687042 Function value and RMS = -10089.8735327786 0.0005126595 after 1625 LBFGS steps Proposed step size: 0.0013308646 New energy: -10089.8735337388 LBFGS step = 0.001330865 Function value and RMS = -10089.8735337388 0.0009312712 after 1626 LBFGS steps Proposed step size: 0.0014163231 New energy: -10089.8735349225 LBFGS step = 0.001416323 Function value and RMS = -10089.8735349225 0.0005230082 after 1627 LBFGS steps Proposed step size: 0.0007804740 New energy: -10089.8735358017 LBFGS step = 0.000780474 Function value and RMS = -10089.8735358017 0.0004183536 after 1628 LBFGS steps Proposed step size: 0.0011530901 New energy: -10089.8735368066 LBFGS step = 0.001153090 Function value and RMS = -10089.8735368066 0.0006533908 after 1629 LBFGS steps Proposed step size: 0.0010880686 New energy: -10089.8735376596 LBFGS step = 0.001088069 Function value and RMS = -10089.8735376596 0.0007157486 after 1630 LBFGS steps Proposed step size: 0.0007166202 New energy: -10089.8735386534 LBFGS step = 0.000716620 Function value and RMS = -10089.8735386534 0.0005468307 after 1631 LBFGS steps Proposed step size: 0.0016529676 New energy: -10089.8735397765 LBFGS step = 0.001652968 Function value and RMS = -10089.8735397765 0.0008630524 after 1632 LBFGS steps Proposed step size: 0.0007486516 New energy: -10089.8735407218 LBFGS step = 0.000748652 Function value and RMS = -10089.8735407218 0.0006337089 after 1633 LBFGS steps Proposed step size: 0.0001637484 New energy: -10089.8735412741 LBFGS step = 0.000163748 Function value and RMS = -10089.8735412741 0.0005148505 after 1634 LBFGS steps Proposed step size: 0.0016600222 New energy: -10089.8735430762 LBFGS step = 0.001660022 Function value and RMS = -10089.8735430762 0.0006790614 after 1635 LBFGS steps Proposed step size: 0.0015373409 New energy: -10089.8735437011 LBFGS step = 0.001537341 Function value and RMS = -10089.8735437011 0.0009311802 after 1636 LBFGS steps Proposed step size: 0.0001745009 New energy: -10089.8735443838 LBFGS step = 0.000174501 Function value and RMS = -10089.8735443838 0.0005703414 after 1637 LBFGS steps Proposed step size: 0.0012075222 New energy: -10089.8735456383 LBFGS step = 0.001207522 Function value and RMS = -10089.8735456383 0.0004415477 after 1638 LBFGS steps Proposed step size: 0.0011188962 New energy: -10089.8735464653 LBFGS step = 0.001118896 Function value and RMS = -10089.8735464653 0.0005352598 after 1639 LBFGS steps Proposed step size: 0.0022590930 New energy: -10089.8735481687 LBFGS step = 0.002259093 Function value and RMS = -10089.8735481687 0.0008659884 after 1640 LBFGS steps Proposed step size: 0.0033331087 New energy: -10089.8735489072 LBFGS step = 0.003333109 Function value and RMS = -10089.8735489072 0.0010938166 after 1641 LBFGS steps Proposed step size: 0.0008773170 New energy: -10089.8735502129 LBFGS step = 0.000877317 Function value and RMS = -10089.8735502129 0.0004025448 after 1642 LBFGS steps Proposed step size: 0.0002109697 New energy: -10089.8735507000 LBFGS step = 0.000210970 Function value and RMS = -10089.8735507000 0.0004028442 after 1643 LBFGS steps Proposed step size: 0.0004721232 New energy: -10089.8735515131 LBFGS step = 0.000472123 Function value and RMS = -10089.8735515131 0.0005328155 after 1644 LBFGS steps Proposed step size: 0.0016704975 New energy: -10089.8735524360 LBFGS step = 0.001670498 Function value and RMS = -10089.8735524360 0.0010642018 after 1645 LBFGS steps Proposed step size: 0.0014682791 New energy: -10089.8735535955 LBFGS step = 0.001468279 Function value and RMS = -10089.8735535955 0.0005011571 after 1646 LBFGS steps Proposed step size: 0.0010083855 New energy: -10089.8735543014 LBFGS step = 0.001008386 Function value and RMS = -10089.8735543014 0.0003993069 after 1647 LBFGS steps Proposed step size: 0.0015129465 New energy: -10089.8735551862 LBFGS step = 0.001512946 Function value and RMS = -10089.8735551862 0.0005295202 after 1648 LBFGS steps Proposed step size: 0.0015117073 New energy: -10089.8735560402 LBFGS step = 0.001511707 Function value and RMS = -10089.8735560402 0.0007839243 after 1649 LBFGS steps Proposed step size: 0.0014946583 New energy: -10089.8735572081 LBFGS step = 0.001494658 Function value and RMS = -10089.8735572081 0.0006052259 after 1650 LBFGS steps Proposed step size: 0.0005950586 New energy: -10089.8735583611 LBFGS step = 0.000595059 Function value and RMS = -10089.8735583611 0.0004807909 after 1651 LBFGS steps Proposed step size: 0.0004350600 New energy: -10089.8735593511 LBFGS step = 0.000435060 Function value and RMS = -10089.8735593511 0.0006933134 after 1652 LBFGS steps Proposed step size: 0.0003932885 New energy: -10089.8735600235 LBFGS step = 0.000393289 Function value and RMS = -10089.8735600235 0.0005671639 after 1653 LBFGS steps Proposed step size: 0.0011200606 New energy: -10089.8735611169 LBFGS step = 0.001120061 Function value and RMS = -10089.8735611169 0.0005310641 after 1654 LBFGS steps Proposed step size: 0.0019717234 New energy: -10089.8735621460 LBFGS step = 0.001971723 Function value and RMS = -10089.8735621460 0.0007567725 after 1655 LBFGS steps Proposed step size: 0.0019260395 New energy: -10089.8735631481 LBFGS step = 0.001926039 Function value and RMS = -10089.8735631481 0.0006022959 after 1656 LBFGS steps Proposed step size: 0.0010005294 New energy: -10089.8735640543 LBFGS step = 0.001000529 Function value and RMS = -10089.8735640543 0.0005455888 after 1657 LBFGS steps Proposed step size: 0.0017645562 New energy: -10089.8735654298 LBFGS step = 0.001764556 Function value and RMS = -10089.8735654298 0.0007635234 after 1658 LBFGS steps Proposed step size: 0.0009201077 New energy: -10089.8735664561 LBFGS step = 0.000920108 Function value and RMS = -10089.8735664561 0.0008514716 after 1659 LBFGS steps Proposed step size: 0.0001070243 New energy: -10089.8735674033 LBFGS step = 0.000107024 Function value and RMS = -10089.8735674033 0.0005758227 after 1660 LBFGS steps Proposed step size: 0.0009802779 New energy: -10089.8735688422 LBFGS step = 0.000980278 Function value and RMS = -10089.8735688422 0.0005581961 after 1661 LBFGS steps Proposed step size: 0.0013112868 New energy: -10089.8735697465 LBFGS step = 0.001311287 Function value and RMS = -10089.8735697465 0.0006023430 after 1662 LBFGS steps Proposed step size: 0.0032291417 New energy: -10089.8735710802 LBFGS step = 0.003229142 Function value and RMS = -10089.8735710802 0.0006584560 after 1663 LBFGS steps Proposed step size: 0.0015218970 New energy: -10089.8735719696 LBFGS step = 0.001521897 Function value and RMS = -10089.8735719696 0.0007388666 after 1664 LBFGS steps Proposed step size: 0.0000608689 New energy: -10089.8735726876 LBFGS step = 0.000060869 Function value and RMS = -10089.8735726876 0.0005073642 after 1665 LBFGS steps Proposed step size: 0.0001151925 New energy: -10089.8735736618 LBFGS step = 0.000115192 Function value and RMS = -10089.8735736618 0.0004309195 after 1666 LBFGS steps Proposed step size: 0.0005499536 New energy: -10089.8735744646 LBFGS step = 0.000549954 Function value and RMS = -10089.8735744646 0.0005744741 after 1667 LBFGS steps Proposed step size: 0.0012765734 New energy: -10089.8735755188 LBFGS step = 0.001276573 Function value and RMS = -10089.8735755188 0.0005358918 after 1668 LBFGS steps Proposed step size: 0.0012693999 New energy: -10089.8735765060 LBFGS step = 0.001269400 Function value and RMS = -10089.8735765060 0.0005545515 after 1669 LBFGS steps Proposed step size: 0.0016985575 New energy: -10089.8735774709 LBFGS step = 0.001698557 Function value and RMS = -10089.8735774709 0.0006279681 after 1670 LBFGS steps Proposed step size: 0.0008945270 New energy: -10089.8735782821 LBFGS step = 0.000894527 Function value and RMS = -10089.8735782821 0.0005177101 after 1671 LBFGS steps Proposed step size: 0.0006484281 New energy: -10089.8735791855 LBFGS step = 0.000648428 Function value and RMS = -10089.8735791855 0.0004878224 after 1672 LBFGS steps Proposed step size: 0.0010770733 New energy: -10089.8735801382 LBFGS step = 0.001077073 Function value and RMS = -10089.8735801382 0.0009029197 after 1673 LBFGS steps Proposed step size: 0.0010513771 New energy: -10089.8735811226 LBFGS step = 0.001051377 Function value and RMS = -10089.8735811226 0.0005273356 after 1674 LBFGS steps Proposed step size: 0.0003921315 New energy: -10089.8735817270 LBFGS step = 0.000392131 Function value and RMS = -10089.8735817270 0.0004373973 after 1675 LBFGS steps Proposed step size: 0.0011231741 New energy: -10089.8735827459 LBFGS step = 0.001123174 Function value and RMS = -10089.8735827459 0.0005232474 after 1676 LBFGS steps Proposed step size: 0.0014122209 New energy: -10089.8735833494 LBFGS step = 0.001412221 Function value and RMS = -10089.8735833494 0.0009021696 after 1677 LBFGS steps Proposed step size: 0.0005210383 New energy: -10089.8735841215 LBFGS step = 0.000521038 Function value and RMS = -10089.8735841215 0.0005158105 after 1678 LBFGS steps Proposed step size: 0.0009426307 New energy: -10089.8735850183 LBFGS step = 0.000942631 Function value and RMS = -10089.8735850183 0.0003992233 after 1679 LBFGS steps Proposed step size: 0.0006295317 New energy: -10089.8735856181 LBFGS step = 0.000629532 Function value and RMS = -10089.8735856181 0.0004583730 after 1680 LBFGS steps Proposed step size: 0.0020377047 New energy: -10089.8735863147 LBFGS step = 0.002037705 Function value and RMS = -10089.8735863147 0.0012329662 after 1681 LBFGS steps Proposed step size: 0.0006651243 New energy: -10089.8735876894 LBFGS step = 0.000665124 Function value and RMS = -10089.8735876894 0.0004697919 after 1682 LBFGS steps Proposed step size: 0.0001923560 New energy: -10089.8735882873 LBFGS step = 0.000192356 Function value and RMS = -10089.8735882873 0.0003948657 after 1683 LBFGS steps Proposed step size: 0.0005900101 New energy: -10089.8735890919 LBFGS step = 0.000590010 Function value and RMS = -10089.8735890919 0.0004836880 after 1684 LBFGS steps Proposed step size: 0.0013497058 New energy: -10089.8735900177 LBFGS step = 0.001349706 Function value and RMS = -10089.8735900177 0.0009242835 after 1685 LBFGS steps Proposed step size: 0.0010267686 New energy: -10089.8735911353 LBFGS step = 0.001026769 Function value and RMS = -10089.8735911353 0.0005215232 after 1686 LBFGS steps Proposed step size: 0.0009613545 New energy: -10089.8735920293 LBFGS step = 0.000961355 Function value and RMS = -10089.8735920293 0.0003999897 after 1687 LBFGS steps Proposed step size: 0.0011299087 New energy: -10089.8735927800 LBFGS step = 0.001129909 Function value and RMS = -10089.8735927800 0.0005557400 after 1688 LBFGS steps Proposed step size: 0.0013762757 New energy: -10089.8735936107 LBFGS step = 0.001376276 Function value and RMS = -10089.8735936107 0.0006364914 after 1689 LBFGS steps Proposed step size: 0.0010776102 New energy: -10089.8735946892 LBFGS step = 0.001077610 Function value and RMS = -10089.8735946892 0.0005209366 after 1690 LBFGS steps Proposed step size: 0.0014542668 New energy: -10089.8735956671 LBFGS step = 0.001454267 Function value and RMS = -10089.8735956671 0.0005992309 after 1691 LBFGS steps Proposed step size: 0.0004540564 New energy: -10089.8735962668 LBFGS step = 0.000454056 Function value and RMS = -10089.8735962668 0.0004923137 after 1692 LBFGS steps Proposed step size: 0.0004385006 New energy: -10089.8735970594 LBFGS step = 0.000438501 Function value and RMS = -10089.8735970594 0.0004473415 after 1693 LBFGS steps Proposed step size: 0.0015245258 New energy: -10089.8735980820 LBFGS step = 0.001524526 Function value and RMS = -10089.8735980820 0.0007354334 after 1694 LBFGS steps Proposed step size: 0.0009718281 New energy: -10089.8735987926 LBFGS step = 0.000971828 Function value and RMS = -10089.8735987926 0.0005164630 after 1695 LBFGS steps Proposed step size: 0.0005053394 New energy: -10089.8735993188 LBFGS step = 0.000505339 Function value and RMS = -10089.8735993188 0.0004415300 after 1696 LBFGS steps Proposed step size: 0.0011643663 New energy: -10089.8736002548 LBFGS step = 0.001164366 Function value and RMS = -10089.8736002548 0.0004819413 after 1697 LBFGS steps Proposed step size: 0.0013012868 New energy: -10089.8736007530 LBFGS step = 0.001301287 Function value and RMS = -10089.8736007530 0.0010923671 after 1698 LBFGS steps Proposed step size: 0.0000569839 New energy: -10089.8736016285 LBFGS step = 0.000056984 Function value and RMS = -10089.8736016285 0.0004980546 after 1699 LBFGS steps Proposed step size: 0.0002398464 New energy: -10089.8736022711 LBFGS step = 0.000239846 Function value and RMS = -10089.8736022711 0.0003710362 after 1700 LBFGS steps Proposed step size: 0.0005030803 New energy: -10089.8736028783 LBFGS step = 0.000503080 Function value and RMS = -10089.8736028783 0.0004467865 after 1701 LBFGS steps Proposed step size: 0.0012782732 New energy: -10089.8736040657 LBFGS step = 0.001278273 Function value and RMS = -10089.8736040657 0.0005312624 after 1702 LBFGS steps Proposed step size: 0.0027534871 New energy: -10089.8736022888 LBFGS step = 0.002753487 Function value and RMS = -10089.8736022888 0.0023654476 after 1703 LBFGS steps Proposed step size: 0.0004437301 New energy: -10089.8736057514 LBFGS step = 0.000443730 Function value and RMS = -10089.8736057514 0.0004486453 after 1704 LBFGS steps Proposed step size: 0.0001113738 New energy: -10089.8736062022 LBFGS step = 0.000111374 Function value and RMS = -10089.8736062022 0.0003290961 after 1705 LBFGS steps Proposed step size: 0.0007953516 New energy: -10089.8736070031 LBFGS step = 0.000795352 Function value and RMS = -10089.8736070031 0.0004227272 after 1706 LBFGS steps Proposed step size: 0.0009422435 New energy: -10089.8736079223 LBFGS step = 0.000942243 Function value and RMS = -10089.8736079223 0.0006708490 after 1707 LBFGS steps Proposed step size: 0.0014545620 New energy: -10089.8736089831 LBFGS step = 0.001454562 Function value and RMS = -10089.8736089831 0.0005031966 after 1708 LBFGS steps Proposed step size: 0.0008633599 New energy: -10089.8736099964 LBFGS step = 0.000863360 Function value and RMS = -10089.8736099964 0.0004970225 after 1709 LBFGS steps Proposed step size: 0.0011566520 New energy: -10089.8736109044 LBFGS step = 0.001156652 Function value and RMS = -10089.8736109044 0.0005727057 after 1710 LBFGS steps Proposed step size: 0.0003028157 New energy: -10089.8736116095 LBFGS step = 0.000302816 Function value and RMS = -10089.8736116095 0.0004792979 after 1711 LBFGS steps Proposed step size: 0.0006154179 New energy: -10089.8736125370 LBFGS step = 0.000615418 Function value and RMS = -10089.8736125370 0.0004586684 after 1712 LBFGS steps Proposed step size: 0.0009938320 New energy: -10089.8736132672 LBFGS step = 0.000993832 Function value and RMS = -10089.8736132672 0.0006569368 after 1713 LBFGS steps Proposed step size: 0.0007117689 New energy: -10089.8736140886 LBFGS step = 0.000711769 Function value and RMS = -10089.8736140886 0.0004702608 after 1714 LBFGS steps Proposed step size: 0.0012055453 New energy: -10089.8736150051 LBFGS step = 0.001205545 Function value and RMS = -10089.8736150051 0.0004834829 after 1715 LBFGS steps Proposed step size: 0.0010103363 New energy: -10089.8736156523 LBFGS step = 0.001010336 Function value and RMS = -10089.8736156523 0.0006554615 after 1716 LBFGS steps Proposed step size: 0.0005676755 New energy: -10089.8736164281 LBFGS step = 0.000567676 Function value and RMS = -10089.8736164281 0.0004674798 after 1717 LBFGS steps Proposed step size: 0.0005968284 New energy: -10089.8736174265 LBFGS step = 0.000596828 Function value and RMS = -10089.8736174265 0.0004898476 after 1718 LBFGS steps Proposed step size: 0.0007819434 New energy: -10089.8736181874 LBFGS step = 0.000781943 Function value and RMS = -10089.8736181874 0.0006650365 after 1719 LBFGS steps Proposed step size: 0.0006839575 New energy: -10089.8736189669 LBFGS step = 0.000683958 Function value and RMS = -10089.8736189669 0.0004911683 after 1720 LBFGS steps Proposed step size: 0.0011902184 New energy: -10089.8736198051 LBFGS step = 0.001190218 Function value and RMS = -10089.8736198051 0.0004851159 after 1721 LBFGS steps Proposed step size: 0.0009738918 New energy: -10089.8736205520 LBFGS step = 0.000973892 Function value and RMS = -10089.8736205520 0.0005829819 after 1722 LBFGS steps Proposed step size: 0.0007603818 New energy: -10089.8736213380 LBFGS step = 0.000760382 Function value and RMS = -10089.8736213380 0.0005138386 after 1723 LBFGS steps Proposed step size: 0.0014501692 New energy: -10089.8736223727 LBFGS step = 0.001450169 Function value and RMS = -10089.8736223727 0.0007983299 after 1724 LBFGS steps Proposed step size: 0.0003795571 New energy: -10089.8736231681 LBFGS step = 0.000379557 Function value and RMS = -10089.8736231681 0.0004808105 after 1725 LBFGS steps Proposed step size: 0.0000648622 New energy: -10089.8736236505 LBFGS step = 0.000064862 Function value and RMS = -10089.8736236505 0.0004478598 after 1726 LBFGS steps Proposed step size: 0.0007402346 New energy: -10089.8736247607 LBFGS step = 0.000740235 Function value and RMS = -10089.8736247607 0.0005988216 after 1727 LBFGS steps Proposed step size: 0.0014977792 New energy: -10089.8736252040 LBFGS step = 0.001497779 Function value and RMS = -10089.8736252040 0.0010913175 after 1728 LBFGS steps Proposed step size: 0.0001396577 New energy: -10089.8736260151 LBFGS step = 0.000139658 Function value and RMS = -10089.8736260151 0.0004645651 after 1729 LBFGS steps Proposed step size: 0.0005765404 New energy: -10089.8736266494 LBFGS step = 0.000576540 Function value and RMS = -10089.8736266494 0.0003383470 after 1730 LBFGS steps Proposed step size: 0.0008226378 New energy: -10089.8736272166 LBFGS step = 0.000822638 Function value and RMS = -10089.8736272166 0.0004576502 after 1731 LBFGS steps Proposed step size: 0.0010062215 New energy: -10089.8736282401 LBFGS step = 0.001006222 Function value and RMS = -10089.8736282401 0.0005181523 after 1732 LBFGS steps Proposed step size: 0.0024335345 New energy: -10089.8736273367 LBFGS step = 0.002433535 Function value and RMS = -10089.8736273367 0.0019310784 after 1733 LBFGS steps Proposed step size: 0.0008147889 New energy: -10089.8736296110 LBFGS step = 0.000814789 Function value and RMS = -10089.8736296110 0.0004096720 after 1734 LBFGS steps Proposed step size: 0.0001615031 New energy: -10089.8736300245 LBFGS step = 0.000161503 Function value and RMS = -10089.8736300245 0.0003252235 after 1735 LBFGS steps Proposed step size: 0.0002730836 New energy: -10089.8736309605 LBFGS step = 0.000273084 Function value and RMS = -10089.8736309605 0.0004622594 after 1736 LBFGS steps Proposed step size: 0.0008060342 New energy: -10089.8736318843 LBFGS step = 0.000806034 Function value and RMS = -10089.8736318843 0.0006330928 after 1737 LBFGS steps Proposed step size: 0.0020701839 New energy: -10089.8736328967 LBFGS step = 0.002070184 Function value and RMS = -10089.8736328967 0.0007437953 after 1738 LBFGS steps Proposed step size: 0.0005813812 New energy: -10089.8736338560 LBFGS step = 0.000581381 Function value and RMS = -10089.8736338560 0.0003995463 after 1739 LBFGS steps Proposed step size: 0.0007688226 New energy: -10089.8736346504 LBFGS step = 0.000768823 Function value and RMS = -10089.8736346504 0.0005052082 after 1740 LBFGS steps Proposed step size: 0.0007830788 New energy: -10089.8736354979 LBFGS step = 0.000783079 Function value and RMS = -10089.8736354979 0.0005766189 after 1741 LBFGS steps Proposed step size: 0.0018568753 New energy: -10089.8736355510 LBFGS step = 0.001856875 Function value and RMS = -10089.8736355510 0.0015447306 after 1742 LBFGS steps Proposed step size: 0.0000887043 New energy: -10089.8736371556 LBFGS step = 0.000088704 Function value and RMS = -10089.8736371556 0.0004251721 after 1743 LBFGS steps Proposed step size: 0.0000437739 New energy: -10089.8736375887 LBFGS step = 0.000043774 Function value and RMS = -10089.8736375887 0.0003562429 after 1744 LBFGS steps Proposed step size: 0.0004497050 New energy: -10089.8736383738 LBFGS step = 0.000449705 Function value and RMS = -10089.8736383738 0.0004985275 after 1745 LBFGS steps Proposed step size: 0.0010537458 New energy: -10089.8736393685 LBFGS step = 0.001053746 Function value and RMS = -10089.8736393685 0.0006291706 after 1746 LBFGS steps Proposed step size: 0.0022031480 New energy: -10089.8736399505 LBFGS step = 0.002203148 Function value and RMS = -10089.8736399505 0.0011306816 after 1747 LBFGS steps Proposed step size: 0.0001991303 New energy: -10089.8736411948 LBFGS step = 0.000199130 Function value and RMS = -10089.8736411948 0.0004066745 after 1748 LBFGS steps Proposed step size: 0.0002324708 New energy: -10089.8736416930 LBFGS step = 0.000232471 Function value and RMS = -10089.8736416930 0.0004017757 after 1749 LBFGS steps Proposed step size: 0.0005805307 New energy: -10089.8736424139 LBFGS step = 0.000580531 Function value and RMS = -10089.8736424139 0.0005273991 after 1750 LBFGS steps Proposed step size: 0.0012091455 New energy: -10089.8736434495 LBFGS step = 0.001209145 Function value and RMS = -10089.8736434495 0.0008304289 after 1751 LBFGS steps Proposed step size: 0.0014603398 New energy: -10089.8736445429 LBFGS step = 0.001460340 Function value and RMS = -10089.8736445429 0.0005732873 after 1752 LBFGS steps Proposed step size: 0.0006219637 New energy: -10089.8736453876 LBFGS step = 0.000621964 Function value and RMS = -10089.8736453876 0.0004203362 after 1753 LBFGS steps Proposed step size: 0.0010203230 New energy: -10089.8736464949 LBFGS step = 0.001020323 Function value and RMS = -10089.8736464949 0.0006720852 after 1754 LBFGS steps Proposed step size: 0.0007047636 New energy: -10089.8736473154 LBFGS step = 0.000704764 Function value and RMS = -10089.8736473154 0.0007018620 after 1755 LBFGS steps Proposed step size: 0.0006479457 New energy: -10089.8736479953 LBFGS step = 0.000647946 Function value and RMS = -10089.8736479953 0.0005673260 after 1756 LBFGS steps Proposed step size: 0.0017821451 New energy: -10089.8736493280 LBFGS step = 0.001782145 Function value and RMS = -10089.8736493280 0.0007555743 after 1757 LBFGS steps Proposed step size: 0.0009442936 New energy: -10089.8736500824 LBFGS step = 0.000944294 Function value and RMS = -10089.8736500824 0.0007044734 after 1758 LBFGS steps Proposed step size: 0.0001859883 New energy: -10089.8736506850 LBFGS step = 0.000185988 Function value and RMS = -10089.8736506850 0.0005470113 after 1759 LBFGS steps Proposed step size: 0.0012544586 New energy: -10089.8736521751 LBFGS step = 0.001254459 Function value and RMS = -10089.8736521751 0.0005512723 after 1760 LBFGS steps Proposed step size: 0.0008672485 New energy: -10089.8736527916 LBFGS step = 0.000867248 Function value and RMS = -10089.8736527916 0.0007694357 after 1761 LBFGS steps Proposed step size: 0.0003061598 New energy: -10089.8736534324 LBFGS step = 0.000306160 Function value and RMS = -10089.8736534324 0.0005694244 after 1762 LBFGS steps Proposed step size: 0.0015394374 New energy: -10089.8736549541 LBFGS step = 0.001539437 Function value and RMS = -10089.8736549541 0.0004585877 after 1763 LBFGS steps Proposed step size: 0.0006823543 New energy: -10089.8736556042 LBFGS step = 0.000682354 Function value and RMS = -10089.8736556042 0.0006074578 after 1764 LBFGS steps Proposed step size: 0.0008313516 New energy: -10089.8736565160 LBFGS step = 0.000831352 Function value and RMS = -10089.8736565160 0.0005251841 after 1765 LBFGS steps Proposed step size: 0.0018071830 New energy: -10089.8736574082 LBFGS step = 0.001807183 Function value and RMS = -10089.8736574082 0.0012116652 after 1766 LBFGS steps Proposed step size: 0.0004527457 New energy: -10089.8736586161 LBFGS step = 0.000452746 Function value and RMS = -10089.8736586161 0.0004238953 after 1767 LBFGS steps Proposed step size: 0.0000459177 New energy: -10089.8736591963 LBFGS step = 0.000045918 Function value and RMS = -10089.8736591963 0.0003820805 after 1768 LBFGS steps Proposed step size: 0.0007221312 New energy: -10089.8736601602 LBFGS step = 0.000722131 Function value and RMS = -10089.8736601602 0.0005249120 after 1769 LBFGS steps Proposed step size: 0.0015165990 New energy: -10089.8736601388 LBFGS step = 0.001516599 Function value and RMS = -10089.8736601388 0.0013545831 after 1770 LBFGS steps Proposed step size: 0.0000684068 New energy: -10089.8736613039 LBFGS step = 0.000068407 Function value and RMS = -10089.8736613039 0.0004435350 after 1771 LBFGS steps Proposed step size: 0.0003379684 New energy: -10089.8736616895 LBFGS step = 0.000337968 Function value and RMS = -10089.8736616895 0.0003224381 after 1772 LBFGS steps Proposed step size: 0.0008532668 New energy: -10089.8736624923 LBFGS step = 0.000853267 Function value and RMS = -10089.8736624923 0.0004452166 after 1773 LBFGS steps Proposed step size: 0.0009697634 New energy: -10089.8736632578 LBFGS step = 0.000969763 Function value and RMS = -10089.8736632578 0.0005064115 after 1774 LBFGS steps Proposed step size: 0.0022000319 New energy: -10089.8736630492 LBFGS step = 0.002200032 Function value and RMS = -10089.8736630492 0.0018461783 after 1775 LBFGS steps Proposed step size: 0.0001275332 New energy: -10089.8736651838 LBFGS step = 0.000127533 Function value and RMS = -10089.8736651838 0.0004739876 after 1776 LBFGS steps Proposed step size: 0.0000338722 New energy: -10089.8736656932 LBFGS step = 0.000033872 Function value and RMS = -10089.8736656932 0.0003229301 after 1777 LBFGS steps Proposed step size: 0.0005570816 New energy: -10089.8736666227 LBFGS step = 0.000557082 Function value and RMS = -10089.8736666227 0.0004515238 after 1778 LBFGS steps Proposed step size: 0.0008909217 New energy: -10089.8736674432 LBFGS step = 0.000890922 Function value and RMS = -10089.8736674432 0.0006528269 after 1779 LBFGS steps Proposed step size: 0.0018558492 New energy: -10089.8736684453 LBFGS step = 0.001855849 Function value and RMS = -10089.8736684453 0.0005529512 after 1780 LBFGS steps Proposed step size: 0.0007482147 New energy: -10089.8736693533 LBFGS step = 0.000748215 Function value and RMS = -10089.8736693533 0.0004288996 after 1781 LBFGS steps Proposed step size: 0.0007170457 New energy: -10089.8736703014 LBFGS step = 0.000717046 Function value and RMS = -10089.8736703014 0.0005174682 after 1782 LBFGS steps Proposed step size: 0.0006738600 New energy: -10089.8736711908 LBFGS step = 0.000673860 Function value and RMS = -10089.8736711908 0.0006251614 after 1783 LBFGS steps Proposed step size: 0.0010683702 New energy: -10089.8736723009 LBFGS step = 0.001068370 Function value and RMS = -10089.8736723009 0.0005057920 after 1784 LBFGS steps Proposed step size: 0.0018139484 New energy: -10089.8736730497 LBFGS step = 0.001813948 Function value and RMS = -10089.8736730497 0.0010744643 after 1785 LBFGS steps Proposed step size: 0.0004188331 New energy: -10089.8736741887 LBFGS step = 0.000418833 Function value and RMS = -10089.8736741887 0.0004706416 after 1786 LBFGS steps Proposed step size: 0.0003656634 New energy: -10089.8736746777 LBFGS step = 0.000365663 Function value and RMS = -10089.8736746777 0.0004400958 after 1787 LBFGS steps Proposed step size: 0.0010860526 New energy: -10089.8736756099 LBFGS step = 0.001086053 Function value and RMS = -10089.8736756099 0.0004971915 after 1788 LBFGS steps Proposed step size: 0.0017583366 New energy: -10089.8736769324 LBFGS step = 0.001758337 Function value and RMS = -10089.8736769324 0.0007594281 after 1789 LBFGS steps Proposed step size: 0.0026611831 New energy: -10089.8736779615 LBFGS step = 0.002661183 Function value and RMS = -10089.8736779615 0.0007397165 after 1790 LBFGS steps Proposed step size: 0.0002291855 New energy: -10089.8736788956 LBFGS step = 0.000229186 Function value and RMS = -10089.8736788956 0.0003997394 after 1791 LBFGS steps Proposed step size: 0.0002924772 New energy: -10089.8736796966 LBFGS step = 0.000292477 Function value and RMS = -10089.8736796966 0.0004600029 after 1792 LBFGS steps Proposed step size: 0.0006674433 New energy: -10089.8736803560 LBFGS step = 0.000667443 Function value and RMS = -10089.8736803560 0.0005952147 after 1793 LBFGS steps Proposed step size: 0.0016717475 New energy: -10089.8736817278 LBFGS step = 0.001671748 Function value and RMS = -10089.8736817278 0.0006382293 after 1794 LBFGS steps Proposed step size: 0.0011341835 New energy: -10089.8736826126 LBFGS step = 0.001134183 Function value and RMS = -10089.8736826126 0.0006096810 after 1795 LBFGS steps Proposed step size: 0.0007123068 New energy: -10089.8736833725 LBFGS step = 0.000712307 Function value and RMS = -10089.8736833725 0.0004740698 after 1796 LBFGS steps Proposed step size: 0.0007091916 New energy: -10089.8736841436 LBFGS step = 0.000709192 Function value and RMS = -10089.8736841436 0.0004809141 after 1797 LBFGS steps Proposed step size: 0.0012153367 New energy: -10089.8736849809 LBFGS step = 0.001215337 Function value and RMS = -10089.8736849809 0.0008645077 after 1798 LBFGS steps Proposed step size: 0.0006405479 New energy: -10089.8736860575 LBFGS step = 0.000640548 Function value and RMS = -10089.8736860575 0.0004968918 after 1799 LBFGS steps Proposed step size: 0.0006771647 New energy: -10089.8736869786 LBFGS step = 0.000677165 Function value and RMS = -10089.8736869786 0.0004594432 after 1800 LBFGS steps Proposed step size: 0.0007920021 New energy: -10089.8736878969 LBFGS step = 0.000792002 Function value and RMS = -10089.8736878969 0.0005862820 after 1801 LBFGS steps Proposed step size: 0.0017531329 New energy: -10089.8736887733 LBFGS step = 0.001753133 Function value and RMS = -10089.8736887733 0.0008951677 after 1802 LBFGS steps Proposed step size: 0.0005403431 New energy: -10089.8736899253 LBFGS step = 0.000540343 Function value and RMS = -10089.8736899253 0.0004699615 after 1803 LBFGS steps Proposed step size: 0.0006141225 New energy: -10089.8736907942 LBFGS step = 0.000614123 Function value and RMS = -10089.8736907942 0.0004828799 after 1804 LBFGS steps Proposed step size: 0.0007269833 New energy: -10089.8736916082 LBFGS step = 0.000726983 Function value and RMS = -10089.8736916082 0.0005701113 after 1805 LBFGS steps Proposed step size: 0.0018600131 New energy: -10089.8736921865 LBFGS step = 0.001860013 Function value and RMS = -10089.8736921865 0.0012035862 after 1806 LBFGS steps Proposed step size: 0.0003097985 New energy: -10089.8736934746 LBFGS step = 0.000309798 Function value and RMS = -10089.8736934746 0.0004642338 after 1807 LBFGS steps Proposed step size: 0.0002570327 New energy: -10089.8736941479 LBFGS step = 0.000257033 Function value and RMS = -10089.8736941479 0.0004300144 after 1808 LBFGS steps Proposed step size: 0.0006123477 New energy: -10089.8736950038 LBFGS step = 0.000612348 Function value and RMS = -10089.8736950038 0.0005141338 after 1809 LBFGS steps Proposed step size: 0.0013246884 New energy: -10089.8736960832 LBFGS step = 0.001324688 Function value and RMS = -10089.8736960832 0.0008413938 after 1810 LBFGS steps Proposed step size: 0.0016171207 New energy: -10089.8736972045 LBFGS step = 0.001617121 Function value and RMS = -10089.8736972045 0.0005510327 after 1811 LBFGS steps Proposed step size: 0.0003604856 New energy: -10089.8736979757 LBFGS step = 0.000360486 Function value and RMS = -10089.8736979757 0.0003960997 after 1812 LBFGS steps Proposed step size: 0.0006765580 New energy: -10089.8736989368 LBFGS step = 0.000676558 Function value and RMS = -10089.8736989368 0.0005392903 after 1813 LBFGS steps Proposed step size: 0.0007222220 New energy: -10089.8736995785 LBFGS step = 0.000722222 Function value and RMS = -10089.8736995785 0.0006929596 after 1814 LBFGS steps Proposed step size: 0.0007687613 New energy: -10089.8737005070 LBFGS step = 0.000768761 Function value and RMS = -10089.8737005070 0.0005367188 after 1815 LBFGS steps Proposed step size: 0.0015381897 New energy: -10089.8737018351 LBFGS step = 0.001538190 Function value and RMS = -10089.8737018351 0.0009596100 after 1816 LBFGS steps Proposed step size: 0.0003958872 New energy: -10089.8737027096 LBFGS step = 0.000395887 Function value and RMS = -10089.8737027096 0.0005003974 after 1817 LBFGS steps Proposed step size: 0.0001308810 New energy: -10089.8737032581 LBFGS step = 0.000130881 Function value and RMS = -10089.8737032581 0.0004522873 after 1818 LBFGS steps Proposed step size: 0.0009184963 New energy: -10089.8737044474 LBFGS step = 0.000918496 Function value and RMS = -10089.8737044474 0.0005024363 after 1819 LBFGS steps Proposed step size: 0.0010324031 New energy: -10089.8737047045 LBFGS step = 0.001032403 Function value and RMS = -10089.8737047045 0.0011463337 after 1820 LBFGS steps Proposed step size: 0.0002720646 New energy: -10089.8737055827 LBFGS step = 0.000272065 Function value and RMS = -10089.8737055827 0.0005291302 after 1821 LBFGS steps Proposed step size: 0.0005251399 New energy: -10089.8737061713 LBFGS step = 0.000525140 Function value and RMS = -10089.8737061713 0.0003538044 after 1822 LBFGS steps Proposed step size: 0.0007671243 New energy: -10089.8737069843 LBFGS step = 0.000767124 Function value and RMS = -10089.8737069843 0.0004665262 after 1823 LBFGS steps Proposed step size: 0.0008689422 New energy: -10089.8737078598 LBFGS step = 0.000868942 Function value and RMS = -10089.8737078598 0.0004821552 after 1824 LBFGS steps Proposed step size: 0.0021172836 New energy: -10089.8737066286 LBFGS step = 0.002117284 Function value and RMS = -10089.8737066286 0.0021888035 after 1825 LBFGS steps Proposed step size: 0.0004508023 New energy: -10089.8737094831 LBFGS step = 0.000450802 Function value and RMS = -10089.8737094831 0.0004089614 after 1826 LBFGS steps Proposed step size: 0.0000513304 New energy: -10089.8737097979 LBFGS step = 0.000051330 Function value and RMS = -10089.8737097979 0.0002944321 after 1827 LBFGS steps Proposed step size: 0.0003923188 New energy: -10089.8737105159 LBFGS step = 0.000392319 Function value and RMS = -10089.8737105159 0.0003800560 after 1828 LBFGS steps Proposed step size: 0.0006898460 New energy: -10089.8737114053 LBFGS step = 0.000689846 Function value and RMS = -10089.8737114053 0.0005327511 after 1829 LBFGS steps Proposed step size: 0.0019144029 New energy: -10089.8737122854 LBFGS step = 0.001914403 Function value and RMS = -10089.8737122854 0.0008077266 after 1830 LBFGS steps Proposed step size: 0.0002549904 New energy: -10089.8737132307 LBFGS step = 0.000254990 Function value and RMS = -10089.8737132307 0.0003924255 after 1831 LBFGS steps Proposed step size: 0.0002608695 New energy: -10089.8737137876 LBFGS step = 0.000260869 Function value and RMS = -10089.8737137876 0.0004400849 after 1832 LBFGS steps Proposed step size: 0.0006217650 New energy: -10089.8737145634 LBFGS step = 0.000621765 Function value and RMS = -10089.8737145634 0.0005553356 after 1833 LBFGS steps Proposed step size: 0.0015221841 New energy: -10089.8737150393 LBFGS step = 0.001522184 Function value and RMS = -10089.8737150393 0.0012541720 after 1834 LBFGS steps Proposed step size: 0.0001935523 New energy: -10089.8737162100 LBFGS step = 0.000193552 Function value and RMS = -10089.8737162100 0.0004229946 after 1835 LBFGS steps Proposed step size: 0.0002804346 New energy: -10089.8737166570 LBFGS step = 0.000280435 Function value and RMS = -10089.8737166570 0.0003622185 after 1836 LBFGS steps Proposed step size: 0.0006113218 New energy: -10089.8737173146 LBFGS step = 0.000611322 Function value and RMS = -10089.8737173146 0.0004617055 after 1837 LBFGS steps Proposed step size: 0.0011686883 New energy: -10089.8737183362 LBFGS step = 0.001168688 Function value and RMS = -10089.8737183362 0.0006735581 after 1838 LBFGS steps Proposed step size: 0.0019973799 New energy: -10089.8737191595 LBFGS step = 0.001997380 Function value and RMS = -10089.8737191595 0.0009087419 after 1839 LBFGS steps Proposed step size: 0.0001123294 New energy: -10089.8737201020 LBFGS step = 0.000112329 Function value and RMS = -10089.8737201020 0.0003775220 after 1840 LBFGS steps Proposed step size: 0.0000670739 New energy: -10089.8737206794 LBFGS step = 0.000067074 Function value and RMS = -10089.8737206794 0.0004027971 after 1841 LBFGS steps Proposed step size: 0.0003861696 New energy: -10089.8737211647 LBFGS step = 0.000386170 Function value and RMS = -10089.8737211647 0.0004901609 after 1842 LBFGS steps Proposed step size: 0.0013305581 New energy: -10089.8737220019 LBFGS step = 0.001330558 Function value and RMS = -10089.8737220019 0.0010616084 after 1843 LBFGS steps Proposed step size: 0.0009794444 New energy: -10089.8737232294 LBFGS step = 0.000979444 Function value and RMS = -10089.8737232294 0.0004670033 after 1844 LBFGS steps Proposed step size: 0.0005489874 New energy: -10089.8737237360 LBFGS step = 0.000548987 Function value and RMS = -10089.8737237360 0.0003743011 after 1845 LBFGS steps Proposed step size: 0.0009655231 New energy: -10089.8737245370 LBFGS step = 0.000965523 Function value and RMS = -10089.8737245370 0.0004892757 after 1846 LBFGS steps Proposed step size: 0.0011542979 New energy: -10089.8737251591 LBFGS step = 0.001154298 Function value and RMS = -10089.8737251591 0.0007813098 after 1847 LBFGS steps Proposed step size: 0.0007806597 New energy: -10089.8737260830 LBFGS step = 0.000780660 Function value and RMS = -10089.8737260830 0.0004974748 after 1848 LBFGS steps Proposed step size: 0.0006948976 New energy: -10089.8737269929 LBFGS step = 0.000694898 Function value and RMS = -10089.8737269929 0.0004047701 after 1849 LBFGS steps Proposed step size: 0.0006769222 New energy: -10089.8737276746 LBFGS step = 0.000676922 Function value and RMS = -10089.8737276746 0.0006589832 after 1850 LBFGS steps Proposed step size: 0.0005792391 New energy: -10089.8737284197 LBFGS step = 0.000579239 Function value and RMS = -10089.8737284197 0.0005424138 after 1851 LBFGS steps Proposed step size: 0.0010619498 New energy: -10089.8737294422 LBFGS step = 0.001061950 Function value and RMS = -10089.8737294422 0.0004632544 after 1852 LBFGS steps Proposed step size: 0.0015769609 New energy: -10089.8737302544 LBFGS step = 0.001576961 Function value and RMS = -10089.8737302544 0.0008828056 after 1853 LBFGS steps Proposed step size: 0.0008754527 New energy: -10089.8737312257 LBFGS step = 0.000875453 Function value and RMS = -10089.8737312257 0.0004919092 after 1854 LBFGS steps Proposed step size: 0.0005609410 New energy: -10089.8737318646 LBFGS step = 0.000560941 Function value and RMS = -10089.8737318646 0.0004745889 after 1855 LBFGS steps Proposed step size: 0.0011218442 New energy: -10089.8737329785 LBFGS step = 0.001121844 Function value and RMS = -10089.8737329785 0.0006031173 after 1856 LBFGS steps Proposed step size: 0.0016252743 New energy: -10089.8737334674 LBFGS step = 0.001625274 Function value and RMS = -10089.8737334674 0.0012058631 after 1857 LBFGS steps Proposed step size: 0.0001262507 New energy: -10089.8737346036 LBFGS step = 0.000126251 Function value and RMS = -10089.8737346036 0.0005126923 after 1858 LBFGS steps Proposed step size: 0.0003726859 New energy: -10089.8737351792 LBFGS step = 0.000372686 Function value and RMS = -10089.8737351792 0.0003936511 after 1859 LBFGS steps Proposed step size: 0.0007630627 New energy: -10089.8737359345 LBFGS step = 0.000763063 Function value and RMS = -10089.8737359345 0.0005029849 after 1860 LBFGS steps Proposed step size: 0.0013123361 New energy: -10089.8737368761 LBFGS step = 0.001312336 Function value and RMS = -10089.8737368761 0.0005296830 after 1861 LBFGS steps Proposed step size: 0.0030664914 New energy: -10089.8737348597 LBFGS step = 0.003066491 Function value and RMS = -10089.8737348597 0.0025605500 after 1862 LBFGS steps Proposed step size: 0.0006059445 New energy: -10089.8737385580 LBFGS step = 0.000605944 Function value and RMS = -10089.8737385580 0.0004619152 after 1863 LBFGS steps Proposed step size: 0.0000888281 New energy: -10089.8737390274 LBFGS step = 0.000088828 Function value and RMS = -10089.8737390274 0.0003420572 after 1864 LBFGS steps Proposed step size: 0.0008476783 New energy: -10089.8737399811 LBFGS step = 0.000847678 Function value and RMS = -10089.8737399811 0.0004480209 after 1865 LBFGS steps Proposed step size: 0.0011103576 New energy: -10089.8737409730 LBFGS step = 0.001110358 Function value and RMS = -10089.8737409730 0.0004989460 after 1866 LBFGS steps Proposed step size: 0.0038807268 New energy: -10089.8737390703 LBFGS step = 0.003880727 Function value and RMS = -10089.8737390703 0.0025731657 after 1867 LBFGS steps Proposed step size: 0.0007750299 New energy: -10089.8737431895 LBFGS step = 0.000775030 Function value and RMS = -10089.8737431895 0.0004508177 after 1868 LBFGS steps Proposed step size: 0.0000951892 New energy: -10089.8737437520 LBFGS step = 0.000095189 Function value and RMS = -10089.8737437520 0.0003610089 after 1869 LBFGS steps Proposed step size: 0.0010702383 New energy: -10089.8737448025 LBFGS step = 0.001070238 Function value and RMS = -10089.8737448025 0.0004642482 after 1870 LBFGS steps Proposed step size: 0.0015345143 New energy: -10089.8737457823 LBFGS step = 0.001534514 Function value and RMS = -10089.8737457823 0.0009142639 after 1871 LBFGS steps Proposed step size: 0.0016608663 New energy: -10089.8737470526 LBFGS step = 0.001660866 Function value and RMS = -10089.8737470526 0.0005011463 after 1872 LBFGS steps Proposed step size: 0.0010168785 New energy: -10089.8737477781 LBFGS step = 0.001016878 Function value and RMS = -10089.8737477781 0.0003994882 after 1873 LBFGS steps Proposed step size: 0.0012890942 New energy: -10089.8737486545 LBFGS step = 0.001289094 Function value and RMS = -10089.8737486545 0.0007160142 after 1874 LBFGS steps Proposed step size: 0.0009265968 New energy: -10089.8737495793 LBFGS step = 0.000926597 Function value and RMS = -10089.8737495793 0.0005947437 after 1875 LBFGS steps Proposed step size: 0.0006116884 New energy: -10089.8737505283 LBFGS step = 0.000611688 Function value and RMS = -10089.8737505283 0.0005135527 after 1876 LBFGS steps Proposed step size: 0.0019626002 New energy: -10089.8737516748 LBFGS step = 0.001962600 Function value and RMS = -10089.8737516748 0.0010230904 after 1877 LBFGS steps Proposed step size: 0.0008069318 New energy: -10089.8737527076 LBFGS step = 0.000806932 Function value and RMS = -10089.8737527076 0.0005924041 after 1878 LBFGS steps Proposed step size: 0.0000995272 New energy: -10089.8737532152 LBFGS step = 0.000099527 Function value and RMS = -10089.8737532152 0.0004487836 after 1879 LBFGS steps Proposed step size: 0.0012416192 New energy: -10089.8737543244 LBFGS step = 0.001241619 Function value and RMS = -10089.8737543244 0.0004980312 after 1880 LBFGS steps Proposed step size: 0.0015405422 New energy: -10089.8737547677 LBFGS step = 0.001540542 Function value and RMS = -10089.8737547677 0.0009975905 after 1881 LBFGS steps Proposed step size: 0.0002785021 New energy: -10089.8737555193 LBFGS step = 0.000278502 Function value and RMS = -10089.8737555193 0.0005408348 after 1882 LBFGS steps Proposed step size: 0.0009215124 New energy: -10089.8737564683 LBFGS step = 0.000921512 Function value and RMS = -10089.8737564683 0.0004182745 after 1883 LBFGS steps Proposed step size: 0.0009399405 New energy: -10089.8737571714 LBFGS step = 0.000939940 Function value and RMS = -10089.8737571714 0.0005132013 after 1884 LBFGS steps Proposed step size: 0.0015783624 New energy: -10089.8737586150 LBFGS step = 0.001578362 Function value and RMS = -10089.8737586150 0.0005543115 after 1885 LBFGS steps Proposed step size: 0.0030527998 New energy: -10089.8737543309 LBFGS step = 0.003052800 Function value and RMS = -10089.8737543309 0.0031583438 after 1886 LBFGS steps Proposed step size: 0.0008091977 New energy: -10089.8737604069 LBFGS step = 0.000809198 Function value and RMS = -10089.8737604069 0.0004720411 after 1887 LBFGS steps Proposed step size: 0.0000285128 New energy: -10089.8737608669 LBFGS step = 0.000028513 Function value and RMS = -10089.8737608669 0.0003485939 after 1888 LBFGS steps Proposed step size: 0.0006541501 New energy: -10089.8737619491 LBFGS step = 0.000654150 Function value and RMS = -10089.8737619491 0.0004343120 after 1889 LBFGS steps Proposed step size: 0.0010983023 New energy: -10089.8737626709 LBFGS step = 0.001098302 Function value and RMS = -10089.8737626709 0.0008867879 after 1890 LBFGS steps Proposed step size: 0.0008376919 New energy: -10089.8737635668 LBFGS step = 0.000837692 Function value and RMS = -10089.8737635668 0.0005110340 after 1891 LBFGS steps Proposed step size: 0.0011924911 New energy: -10089.8737645317 LBFGS step = 0.001192491 Function value and RMS = -10089.8737645317 0.0003797263 after 1892 LBFGS steps Proposed step size: 0.0009930188 New energy: -10089.8737652553 LBFGS step = 0.000993019 Function value and RMS = -10089.8737652553 0.0005338476 after 1893 LBFGS steps Proposed step size: 0.0014364553 New energy: -10089.8737661131 LBFGS step = 0.001436455 Function value and RMS = -10089.8737661131 0.0006579284 after 1894 LBFGS steps Proposed step size: 0.0005252050 New energy: -10089.8737668758 LBFGS step = 0.000525205 Function value and RMS = -10089.8737668758 0.0004287795 after 1895 LBFGS steps Proposed step size: 0.0005008000 New energy: -10089.8737679003 LBFGS step = 0.000500800 Function value and RMS = -10089.8737679003 0.0004390585 after 1896 LBFGS steps Proposed step size: 0.0006035877 New energy: -10089.8737684619 LBFGS step = 0.000603588 Function value and RMS = -10089.8737684619 0.0006656505 after 1897 LBFGS steps Proposed step size: 0.0008154328 New energy: -10089.8737693839 LBFGS step = 0.000815433 Function value and RMS = -10089.8737693839 0.0004899147 after 1898 LBFGS steps Proposed step size: 0.0013549472 New energy: -10089.8737702901 LBFGS step = 0.001354947 Function value and RMS = -10089.8737702901 0.0004969510 after 1899 LBFGS steps Proposed step size: 0.0014449448 New energy: -10089.8737709755 LBFGS step = 0.001444945 Function value and RMS = -10089.8737709755 0.0006892372 after 1900 LBFGS steps Proposed step size: 0.0002965591 New energy: -10089.8737714691 LBFGS step = 0.000296559 Function value and RMS = -10089.8737714691 0.0004541200 after 1901 LBFGS steps Proposed step size: 0.0006796423 New energy: -10089.8737724740 LBFGS step = 0.000679642 Function value and RMS = -10089.8737724740 0.0004398452 after 1902 LBFGS steps Proposed step size: 0.0007601014 New energy: -10089.8737732815 LBFGS step = 0.000760101 Function value and RMS = -10089.8737732815 0.0005352217 after 1903 LBFGS steps Proposed step size: 0.0017650698 New energy: -10089.8737739753 LBFGS step = 0.001765070 Function value and RMS = -10089.8737739753 0.0008826079 after 1904 LBFGS steps Proposed step size: 0.0004490257 New energy: -10089.8737748722 LBFGS step = 0.000449026 Function value and RMS = -10089.8737748722 0.0004165132 after 1905 LBFGS steps Proposed step size: 0.0003123135 New energy: -10089.8737753667 LBFGS step = 0.000312314 Function value and RMS = -10089.8737753667 0.0004089521 after 1906 LBFGS steps Proposed step size: 0.0006890084 New energy: -10089.8737760838 LBFGS step = 0.000689008 Function value and RMS = -10089.8737760838 0.0004656087 after 1907 LBFGS steps Proposed step size: 0.0014701502 New energy: -10089.8737766752 LBFGS step = 0.001470150 Function value and RMS = -10089.8737766752 0.0010346647 after 1908 LBFGS steps Proposed step size: 0.0006108803 New energy: -10089.8737776326 LBFGS step = 0.000610880 Function value and RMS = -10089.8737776326 0.0004487270 after 1909 LBFGS steps Proposed step size: 0.0005018301 New energy: -10089.8737781635 LBFGS step = 0.000501830 Function value and RMS = -10089.8737781635 0.0003619899 after 1910 LBFGS steps Proposed step size: 0.0007127182 New energy: -10089.8737787409 LBFGS step = 0.000712718 Function value and RMS = -10089.8737787409 0.0004544343 after 1911 LBFGS steps Proposed step size: 0.0012322670 New energy: -10089.8737796629 LBFGS step = 0.001232267 Function value and RMS = -10089.8737796629 0.0007028627 after 1912 LBFGS steps Proposed step size: 0.0016126999 New energy: -10089.8737806259 LBFGS step = 0.001612700 Function value and RMS = -10089.8737806259 0.0005094410 after 1913 LBFGS steps Proposed step size: 0.0004389895 New energy: -10089.8737812852 LBFGS step = 0.000438989 Function value and RMS = -10089.8737812852 0.0003738287 after 1914 LBFGS steps Proposed step size: 0.0005561713 New energy: -10089.8737821206 LBFGS step = 0.000556171 Function value and RMS = -10089.8737821206 0.0005031651 after 1915 LBFGS steps Proposed step size: 0.0007164013 New energy: -10089.8737827213 LBFGS step = 0.000716401 Function value and RMS = -10089.8737827213 0.0005678645 after 1916 LBFGS steps Proposed step size: 0.0010244202 New energy: -10089.8737835446 LBFGS step = 0.001024420 Function value and RMS = -10089.8737835446 0.0004702648 after 1917 LBFGS steps Proposed step size: 0.0018556721 New energy: -10089.8737842068 LBFGS step = 0.001855672 Function value and RMS = -10089.8737842068 0.0008306261 after 1918 LBFGS steps Proposed step size: 0.0005035015 New energy: -10089.8737848904 LBFGS step = 0.000503501 Function value and RMS = -10089.8737848904 0.0004597765 after 1919 LBFGS steps Proposed step size: 0.0002347101 New energy: -10089.8737854017 LBFGS step = 0.000234710 Function value and RMS = -10089.8737854017 0.0004285719 after 1920 LBFGS steps Proposed step size: 0.0008025345 New energy: -10089.8737863544 LBFGS step = 0.000802534 Function value and RMS = -10089.8737863544 0.0004981827 after 1921 LBFGS steps Proposed step size: 0.0011784761 New energy: -10089.8737866683 LBFGS step = 0.001178476 Function value and RMS = -10089.8737866683 0.0010181825 after 1922 LBFGS steps Proposed step size: 0.0002775475 New energy: -10089.8737874608 LBFGS step = 0.000277548 Function value and RMS = -10089.8737874608 0.0004570435 after 1923 LBFGS steps Proposed step size: 0.0005146253 New energy: -10089.8737880411 LBFGS step = 0.000514625 Function value and RMS = -10089.8737880411 0.0003432846 after 1924 LBFGS steps Proposed step size: 0.0007591236 New energy: -10089.8737886474 LBFGS step = 0.000759124 Function value and RMS = -10089.8737886474 0.0004491028 after 1925 LBFGS steps Proposed step size: 0.0010932753 New energy: -10089.8737895107 LBFGS step = 0.001093275 Function value and RMS = -10089.8737895107 0.0004978527 after 1926 LBFGS steps Proposed step size: 0.0028010984 New energy: -10089.8737883670 LBFGS step = 0.002801098 Function value and RMS = -10089.8737883670 0.0020824252 after 1927 LBFGS steps Proposed step size: 0.0006785727 New energy: -10089.8737909589 LBFGS step = 0.000678573 Function value and RMS = -10089.8737909589 0.0004135300 after 1928 LBFGS steps Proposed step size: 0.0000411098 New energy: -10089.8737914274 LBFGS step = 0.000041110 Function value and RMS = -10089.8737914274 0.0003106914 after 1929 LBFGS steps Proposed step size: 0.0005543753 New energy: -10089.8737921212 LBFGS step = 0.000554375 Function value and RMS = -10089.8737921212 0.0004047785 after 1930 LBFGS steps Proposed step size: 0.0009476363 New energy: -10089.8737929966 LBFGS step = 0.000947636 Function value and RMS = -10089.8737929966 0.0004895058 after 1931 LBFGS steps Proposed step size: 0.0029375332 New energy: -10089.8737929855 LBFGS step = 0.002937533 Function value and RMS = -10089.8737929855 0.0014495434 after 1932 LBFGS steps Proposed step size: 0.0004583547 New energy: -10089.8737946488 LBFGS step = 0.000458355 Function value and RMS = -10089.8737946488 0.0003505196 after 1933 LBFGS steps Proposed step size: 0.0000422045 New energy: -10089.8737948919 LBFGS step = 0.000042204 Function value and RMS = -10089.8737948919 0.0003248321 after 1934 LBFGS steps Proposed step size: 0.0006645579 New energy: -10089.8737957273 LBFGS step = 0.000664558 Function value and RMS = -10089.8737957273 0.0004451934 after 1935 LBFGS steps Proposed step size: 0.0013429347 New energy: -10089.8737962525 LBFGS step = 0.001342935 Function value and RMS = -10089.8737962525 0.0010374820 after 1936 LBFGS steps Proposed step size: 0.0008642007 New energy: -10089.8737973599 LBFGS step = 0.000864201 Function value and RMS = -10089.8737973599 0.0004762130 after 1937 LBFGS steps Proposed step size: 0.0007494273 New energy: -10089.8737979122 LBFGS step = 0.000749427 Function value and RMS = -10089.8737979122 0.0003533885 after 1938 LBFGS steps Proposed step size: 0.0008240354 New energy: -10089.8737984598 LBFGS step = 0.000824035 Function value and RMS = -10089.8737984598 0.0004128929 after 1939 LBFGS steps Proposed step size: 0.0012952902 New energy: -10089.8737992104 LBFGS step = 0.001295290 Function value and RMS = -10089.8737992104 0.0006793132 after 1940 LBFGS steps Proposed step size: 0.0011635919 New energy: -10089.8738000141 LBFGS step = 0.001163592 Function value and RMS = -10089.8738000141 0.0004479292 after 1941 LBFGS steps Proposed step size: 0.0003943473 New energy: -10089.8738006195 LBFGS step = 0.000394347 Function value and RMS = -10089.8738006195 0.0003527152 after 1942 LBFGS steps Proposed step size: 0.0008384442 New energy: -10089.8738014558 LBFGS step = 0.000838444 Function value and RMS = -10089.8738014558 0.0006720701 after 1943 LBFGS steps Proposed step size: 0.0006773865 New energy: -10089.8738020230 LBFGS step = 0.000677386 Function value and RMS = -10089.8738020230 0.0005828764 after 1944 LBFGS steps Proposed step size: 0.0005075914 New energy: -10089.8738026181 LBFGS step = 0.000507591 Function value and RMS = -10089.8738026181 0.0004647338 after 1945 LBFGS steps Proposed step size: 0.0020563531 New energy: -10089.8738036156 LBFGS step = 0.002056353 Function value and RMS = -10089.8738036156 0.0006064598 after 1946 LBFGS steps Proposed step size: 0.0012544671 New energy: -10089.8738040850 LBFGS step = 0.001254467 Function value and RMS = -10089.8738040850 0.0008381437 after 1947 LBFGS steps Proposed step size: 0.0000658450 New energy: -10089.8738046512 LBFGS step = 0.000065845 Function value and RMS = -10089.8738046512 0.0004673400 after 1948 LBFGS steps Proposed step size: 0.0003878591 New energy: -10089.8738053031 LBFGS step = 0.000387859 Function value and RMS = -10089.8738053031 0.0003517711 after 1949 LBFGS steps Proposed step size: 0.0006822541 New energy: -10089.8738058703 LBFGS step = 0.000682254 Function value and RMS = -10089.8738058703 0.0004307363 after 1950 LBFGS steps Proposed step size: 0.0013859938 New energy: -10089.8738068491 LBFGS step = 0.001385994 Function value and RMS = -10089.8738068491 0.0004795409 after 1951 LBFGS steps Proposed step size: 0.0031764754 New energy: -10089.8738037460 LBFGS step = 0.003176475 Function value and RMS = -10089.8738037460 0.0026267041 after 1952 LBFGS steps Proposed step size: 0.0006991961 New energy: -10089.8738083392 LBFGS step = 0.000699196 Function value and RMS = -10089.8738083392 0.0004203544 after 1953 LBFGS steps Proposed step size: 0.0001169195 New energy: -10089.8738086307 LBFGS step = 0.000116919 Function value and RMS = -10089.8738086307 0.0003205066 after 1954 LBFGS steps Proposed step size: 0.0009850868 New energy: -10089.8738096766 LBFGS step = 0.000985087 Function value and RMS = -10089.8738096766 0.0004281931 after 1955 LBFGS steps Proposed step size: 0.0013568343 New energy: -10089.8738102457 LBFGS step = 0.001356834 Function value and RMS = -10089.8738102457 0.0009430846 after 1956 LBFGS steps Proposed step size: 0.0005567994 New energy: -10089.8738109432 LBFGS step = 0.000556799 Function value and RMS = -10089.8738109432 0.0004761743 after 1957 LBFGS steps Proposed step size: 0.0008164638 New energy: -10089.8738115737 LBFGS step = 0.000816464 Function value and RMS = -10089.8738115737 0.0003300972 after 1958 LBFGS steps Proposed step size: 0.0006523603 New energy: -10089.8738120971 LBFGS step = 0.000652360 Function value and RMS = -10089.8738120971 0.0003758669 after 1959 LBFGS steps Proposed step size: 0.0012952728 New energy: -10089.8738128869 LBFGS step = 0.001295273 Function value and RMS = -10089.8738128869 0.0007261540 after 1960 LBFGS steps Proposed step size: 0.0012664643 New energy: -10089.8738136720 LBFGS step = 0.001266464 Function value and RMS = -10089.8738136720 0.0004416724 after 1961 LBFGS steps Proposed step size: 0.0001643929 New energy: -10089.8738140501 LBFGS step = 0.000164393 Function value and RMS = -10089.8738140501 0.0003275017 after 1962 LBFGS steps Proposed step size: 0.0005887684 New energy: -10089.8738148827 LBFGS step = 0.000588768 Function value and RMS = -10089.8738148827 0.0005234942 after 1963 LBFGS steps Proposed step size: 0.0007693739 New energy: -10089.8738152133 LBFGS step = 0.000769374 Function value and RMS = -10089.8738152133 0.0006656088 after 1964 LBFGS steps Proposed step size: 0.0003740244 New energy: -10089.8738157321 LBFGS step = 0.000374024 Function value and RMS = -10089.8738157321 0.0004363850 after 1965 LBFGS steps Proposed step size: 0.0014861141 New energy: -10089.8738166308 LBFGS step = 0.001486114 Function value and RMS = -10089.8738166308 0.0003810156 after 1966 LBFGS steps Proposed step size: 0.0006426191 New energy: -10089.8738170983 LBFGS step = 0.000642619 Function value and RMS = -10089.8738170983 0.0004506175 after 1967 LBFGS steps Proposed step size: 0.0019882738 New energy: -10089.8738181638 LBFGS step = 0.001988274 Function value and RMS = -10089.8738181638 0.0005051523 after 1968 LBFGS steps Proposed step size: 0.0009624238 New energy: -10089.8738188995 LBFGS step = 0.000962424 Function value and RMS = -10089.8738188995 0.0006400638 after 1969 LBFGS steps Proposed step size: 0.0002764498 New energy: -10089.8738195775 LBFGS step = 0.000276450 Function value and RMS = -10089.8738195775 0.0004857640 after 1970 LBFGS steps Proposed step size: 0.0006454626 New energy: -10089.8738203784 LBFGS step = 0.000645463 Function value and RMS = -10089.8738203784 0.0005048314 after 1971 LBFGS steps Proposed step size: 0.0007978317 New energy: -10089.8738209940 LBFGS step = 0.000797832 Function value and RMS = -10089.8738209940 0.0005309107 after 1972 LBFGS steps Proposed step size: 0.0010655731 New energy: -10089.8738216534 LBFGS step = 0.001065573 Function value and RMS = -10089.8738216534 0.0004923684 after 1973 LBFGS steps Proposed step size: 0.0020097747 New energy: -10089.8738227794 LBFGS step = 0.002009775 Function value and RMS = -10089.8738227794 0.0006396600 after 1974 LBFGS steps Proposed step size: 0.0013709811 New energy: -10089.8738233866 LBFGS step = 0.001370981 Function value and RMS = -10089.8738233866 0.0006838684 after 1975 LBFGS steps Proposed step size: 0.0001014469 New energy: -10089.8738239137 LBFGS step = 0.000101447 Function value and RMS = -10089.8738239137 0.0004052944 after 1976 LBFGS steps Proposed step size: 0.0001016027 New energy: -10089.8738245498 LBFGS step = 0.000101603 Function value and RMS = -10089.8738245498 0.0003815408 after 1977 LBFGS steps Proposed step size: 0.0006155753 New energy: -10089.8738251319 LBFGS step = 0.000615575 Function value and RMS = -10089.8738251319 0.0004345170 after 1978 LBFGS steps Proposed step size: 0.0020425388 New energy: -10089.8738253945 LBFGS step = 0.002042539 Function value and RMS = -10089.8738253945 0.0012047271 after 1979 LBFGS steps Proposed step size: 0.0004793249 New energy: -10089.8738264395 LBFGS step = 0.000479325 Function value and RMS = -10089.8738264395 0.0003719269 after 1980 LBFGS steps Proposed step size: 0.0003191471 New energy: -10089.8738268055 LBFGS step = 0.000319147 Function value and RMS = -10089.8738268055 0.0003152903 after 1981 LBFGS steps Proposed step size: 0.0008572690 New energy: -10089.8738273587 LBFGS step = 0.000857269 Function value and RMS = -10089.8738273587 0.0004360373 after 1982 LBFGS steps Proposed step size: 0.0011250110 New energy: -10089.8738282435 LBFGS step = 0.001125011 Function value and RMS = -10089.8738282435 0.0006496485 after 1983 LBFGS steps Proposed step size: 0.0014575934 New energy: -10089.8738290286 LBFGS step = 0.001457593 Function value and RMS = -10089.8738290286 0.0005048174 after 1984 LBFGS steps Proposed step size: 0.0002788970 New energy: -10089.8738295995 LBFGS step = 0.000278897 Function value and RMS = -10089.8738295995 0.0003433121 after 1985 LBFGS steps Proposed step size: 0.0004442447 New energy: -10089.8738303194 LBFGS step = 0.000444245 Function value and RMS = -10089.8738303194 0.0004938048 after 1986 LBFGS steps Proposed step size: 0.0006178162 New energy: -10089.8738307832 LBFGS step = 0.000617816 Function value and RMS = -10089.8738307832 0.0005911056 after 1987 LBFGS steps Proposed step size: 0.0008264862 New energy: -10089.8738315273 LBFGS step = 0.000826486 Function value and RMS = -10089.8738315273 0.0004738236 after 1988 LBFGS steps Proposed step size: 0.0021251087 New energy: -10089.8738323366 LBFGS step = 0.002125109 Function value and RMS = -10089.8738323366 0.0008312456 after 1989 LBFGS steps Proposed step size: 0.0009073218 New energy: -10089.8738331422 LBFGS step = 0.000907322 Function value and RMS = -10089.8738331422 0.0004972237 after 1990 LBFGS steps Proposed step size: 0.0000381178 New energy: -10089.8738334915 LBFGS step = 0.000038118 Function value and RMS = -10089.8738334915 0.0004061497 after 1991 LBFGS steps Proposed step size: 0.0006792544 New energy: -10089.8738345765 LBFGS step = 0.000679254 Function value and RMS = -10089.8738345765 0.0006469530 after 1992 LBFGS steps Proposed step size: 0.0011428286 New energy: -10089.8738348307 LBFGS step = 0.001142829 Function value and RMS = -10089.8738348307 0.0007545092 after 1993 LBFGS steps Proposed step size: 0.0001617756 New energy: -10089.8738353783 LBFGS step = 0.000161776 Function value and RMS = -10089.8738353783 0.0004279728 after 1994 LBFGS steps Proposed step size: 0.0008268856 New energy: -10089.8738360563 LBFGS step = 0.000826886 Function value and RMS = -10089.8738360563 0.0003316586 after 1995 LBFGS steps Proposed step size: 0.0009997253 New energy: -10089.8738366142 LBFGS step = 0.000999725 Function value and RMS = -10089.8738366142 0.0004339551 after 1996 LBFGS steps Proposed step size: 0.0015828394 New energy: -10089.8738377094 LBFGS step = 0.001582839 Function value and RMS = -10089.8738377094 0.0006398937 after 1997 LBFGS steps Proposed step size: 0.0027333788 New energy: -10089.8738381751 LBFGS step = 0.002733379 Function value and RMS = -10089.8738381751 0.0009418806 after 1998 LBFGS steps Proposed step size: 0.0006640839 New energy: -10089.8738390403 LBFGS step = 0.000664084 Function value and RMS = -10089.8738390403 0.0003415690 after 1999 LBFGS steps Proposed step size: 0.0002142870 New energy: -10089.8738395143 LBFGS step = 0.000214287 Function value and RMS = -10089.8738395143 0.0003598116 after 2000 LBFGS steps Proposed step size: 0.0003952391 New energy: -10089.8738401867 LBFGS step = 0.000395239 Function value and RMS = -10089.8738401867 0.0004777902 after 2001 LBFGS steps Proposed step size: 0.0014725959 New energy: -10089.8738408647 LBFGS step = 0.001472596 Function value and RMS = -10089.8738408647 0.0010591455 after 2002 LBFGS steps Proposed step size: 0.0012457663 New energy: -10089.8738418678 LBFGS step = 0.001245766 Function value and RMS = -10089.8738418678 0.0004613642 after 2003 LBFGS steps Proposed step size: 0.0011184925 New energy: -10089.8738424359 LBFGS step = 0.001118492 Function value and RMS = -10089.8738424359 0.0003570812 after 2004 LBFGS steps Proposed step size: 0.0013565705 New energy: -10089.8738430431 LBFGS step = 0.001356571 Function value and RMS = -10089.8738430431 0.0004393651 after 2005 LBFGS steps Proposed step size: 0.0014462230 New energy: -10089.8738438180 LBFGS step = 0.001446223 Function value and RMS = -10089.8738438180 0.0006103616 after 2006 LBFGS steps Proposed step size: 0.0017839669 New energy: -10089.8738445705 LBFGS step = 0.001783967 Function value and RMS = -10089.8738445705 0.0005998256 after 2007 LBFGS steps Proposed step size: 0.0001565292 New energy: -10089.8738451954 LBFGS step = 0.000156529 Function value and RMS = -10089.8738451954 0.0003481349 after 2008 LBFGS steps Proposed step size: 0.0002193643 New energy: -10089.8738457588 LBFGS step = 0.000219364 Function value and RMS = -10089.8738457588 0.0004265599 after 2009 LBFGS steps Proposed step size: 0.0004846365 New energy: -10089.8738463419 LBFGS step = 0.000484637 Function value and RMS = -10089.8738463419 0.0005276686 after 2010 LBFGS steps Proposed step size: 0.0019220144 New energy: -10089.8738473095 LBFGS step = 0.001922014 Function value and RMS = -10089.8738473095 0.0005958734 after 2011 LBFGS steps Proposed step size: 0.0017301588 New energy: -10089.8738480052 LBFGS step = 0.001730159 Function value and RMS = -10089.8738480052 0.0005434027 after 2012 LBFGS steps Proposed step size: 0.0012233346 New energy: -10089.8738486553 LBFGS step = 0.001223335 Function value and RMS = -10089.8738486553 0.0004376166 after 2013 LBFGS steps Proposed step size: 0.0010878110 New energy: -10089.8738493090 LBFGS step = 0.001087811 Function value and RMS = -10089.8738493090 0.0004614214 after 2014 LBFGS steps Proposed step size: 0.0010791815 New energy: -10089.8738499023 LBFGS step = 0.001079182 Function value and RMS = -10089.8738499023 0.0006277585 after 2015 LBFGS steps Proposed step size: 0.0007219957 New energy: -10089.8738507004 LBFGS step = 0.000721996 Function value and RMS = -10089.8738507004 0.0004284227 after 2016 LBFGS steps Proposed step size: 0.0003677030 New energy: -10089.8738513002 LBFGS step = 0.000367703 Function value and RMS = -10089.8738513002 0.0003942715 after 2017 LBFGS steps Proposed step size: 0.0005778291 New energy: -10089.8738519559 LBFGS step = 0.000577829 Function value and RMS = -10089.8738519559 0.0005400109 after 2018 LBFGS steps Proposed step size: 0.0007937248 New energy: -10089.8738524783 LBFGS step = 0.000793725 Function value and RMS = -10089.8738524783 0.0004420103 after 2019 LBFGS steps Proposed step size: 0.0013080930 New energy: -10089.8738530409 LBFGS step = 0.001308093 Function value and RMS = -10089.8738530409 0.0003813728 after 2020 LBFGS steps Proposed step size: 0.0017969886 New energy: -10089.8738536984 LBFGS step = 0.001796989 Function value and RMS = -10089.8738536984 0.0006560260 after 2021 LBFGS steps Proposed step size: 0.0008299518 New energy: -10089.8738544006 LBFGS step = 0.000829952 Function value and RMS = -10089.8738544006 0.0004676345 after 2022 LBFGS steps Proposed step size: 0.0003922654 New energy: -10089.8738549510 LBFGS step = 0.000392265 Function value and RMS = -10089.8738549510 0.0004194445 after 2023 LBFGS steps Proposed step size: 0.0006822067 New energy: -10089.8738556979 LBFGS step = 0.000682207 Function value and RMS = -10089.8738556979 0.0005695714 after 2024 LBFGS steps Proposed step size: 0.0009303240 New energy: -10089.8738562558 LBFGS step = 0.000930324 Function value and RMS = -10089.8738562558 0.0006483146 after 2025 LBFGS steps Proposed step size: 0.0003014770 New energy: -10089.8738568388 LBFGS step = 0.000301477 Function value and RMS = -10089.8738568388 0.0004260713 after 2026 LBFGS steps Proposed step size: 0.0011840773 New energy: -10089.8738577263 LBFGS step = 0.001184077 Function value and RMS = -10089.8738577263 0.0003871254 after 2027 LBFGS steps Proposed step size: 0.0009418394 New energy: -10089.8738581548 LBFGS step = 0.000941839 Function value and RMS = -10089.8738581548 0.0004446291 after 2028 LBFGS steps Proposed step size: 0.0022045953 New energy: -10089.8738588858 LBFGS step = 0.002204595 Function value and RMS = -10089.8738588858 0.0006100819 after 2029 LBFGS steps Proposed step size: 0.0004283509 New energy: -10089.8738593981 LBFGS step = 0.000428351 Function value and RMS = -10089.8738593981 0.0004057674 after 2030 LBFGS steps Proposed step size: 0.0000788853 New energy: -10089.8738598991 LBFGS step = 0.000078885 Function value and RMS = -10089.8738598991 0.0004022716 after 2031 LBFGS steps Proposed step size: 0.0004970624 New energy: -10089.8738605855 LBFGS step = 0.000497062 Function value and RMS = -10089.8738605855 0.0004808005 after 2032 LBFGS steps Proposed step size: 0.0013898373 New energy: -10089.8738608481 LBFGS step = 0.001389837 Function value and RMS = -10089.8738608481 0.0009786882 after 2033 LBFGS steps Proposed step size: 0.0002647653 New energy: -10089.8738615494 LBFGS step = 0.000264765 Function value and RMS = -10089.8738615494 0.0003765697 after 2034 LBFGS steps Proposed step size: 0.0005701381 New energy: -10089.8738620421 LBFGS step = 0.000570138 Function value and RMS = -10089.8738620421 0.0003180023 after 2035 LBFGS steps Proposed step size: 0.0009372921 New energy: -10089.8738624603 LBFGS step = 0.000937292 Function value and RMS = -10089.8738624603 0.0004001389 after 2036 LBFGS steps Proposed step size: 0.0012632114 New energy: -10089.8738633171 LBFGS step = 0.001263211 Function value and RMS = -10089.8738633171 0.0004925292 after 2037 LBFGS steps Proposed step size: 0.0028321293 New energy: -10089.8738630367 LBFGS step = 0.002832129 Function value and RMS = -10089.8738630367 0.0013387503 after 2038 LBFGS steps Proposed step size: 0.0008131481 New energy: -10089.8738643602 LBFGS step = 0.000813148 Function value and RMS = -10089.8738643602 0.0003322004 after 2039 LBFGS steps Proposed step size: 0.0002154975 New energy: -10089.8738647290 LBFGS step = 0.000215497 Function value and RMS = -10089.8738647290 0.0002906436 after 2040 LBFGS steps Proposed step size: 0.0002913008 New energy: -10089.8738652784 LBFGS step = 0.000291301 Function value and RMS = -10089.8738652784 0.0003978790 after 2041 LBFGS steps Proposed step size: 0.0009125936 New energy: -10089.8738657935 LBFGS step = 0.000912594 Function value and RMS = -10089.8738657935 0.0006191200 after 2042 LBFGS steps Proposed step size: 0.0016197817 New energy: -10089.8738665245 LBFGS step = 0.001619782 Function value and RMS = -10089.8738665245 0.0004268524 after 2043 LBFGS steps Proposed step size: 0.0009036254 New energy: -10089.8738670209 LBFGS step = 0.000903625 Function value and RMS = -10089.8738670209 0.0003169330 after 2044 LBFGS steps Proposed step size: 0.0012738662 New energy: -10089.8738675686 LBFGS step = 0.001273866 Function value and RMS = -10089.8738675686 0.0004731457 after 2045 LBFGS steps Proposed step size: 0.0006798730 New energy: -10089.8738680007 LBFGS step = 0.000679873 Function value and RMS = -10089.8738680007 0.0005316693 after 2046 LBFGS steps Proposed step size: 0.0005131058 New energy: -10089.8738685437 LBFGS step = 0.000513106 Function value and RMS = -10089.8738685437 0.0004290359 after 2047 LBFGS steps Proposed step size: 0.0009119886 New energy: -10089.8738692673 LBFGS step = 0.000911989 Function value and RMS = -10089.8738692673 0.0006225043 after 2048 LBFGS steps Proposed step size: 0.0006673534 New energy: -10089.8738698699 LBFGS step = 0.000667353 Function value and RMS = -10089.8738698699 0.0004997965 after 2049 LBFGS steps Proposed step size: 0.0003940158 New energy: -10089.8738702983 LBFGS step = 0.000394016 Function value and RMS = -10089.8738702983 0.0004136114 after 2050 LBFGS steps Proposed step size: 0.0016356774 New energy: -10089.8738712100 LBFGS step = 0.001635677 Function value and RMS = -10089.8738712100 0.0004650754 after 2051 LBFGS steps Proposed step size: 0.0013088773 New energy: -10089.8738714820 LBFGS step = 0.001308877 Function value and RMS = -10089.8738714820 0.0007628663 after 2052 LBFGS steps Proposed step size: 0.0001970142 New energy: -10089.8738720035 LBFGS step = 0.000197014 Function value and RMS = -10089.8738720035 0.0004225714 after 2053 LBFGS steps Proposed step size: 0.0006615433 New energy: -10089.8738724990 LBFGS step = 0.000661543 Function value and RMS = -10089.8738724990 0.0003083611 after 2054 LBFGS steps Proposed step size: 0.0006268751 New energy: -10089.8738729432 LBFGS step = 0.000626875 Function value and RMS = -10089.8738729432 0.0003718780 after 2055 LBFGS steps Proposed step size: 0.0013365371 New energy: -10089.8738737935 LBFGS step = 0.001336537 Function value and RMS = -10089.8738737935 0.0004331692 after 2056 LBFGS steps Proposed step size: 0.0027829045 New energy: -10089.8738721432 LBFGS step = 0.002782905 Function value and RMS = -10089.8738721432 0.0020435665 after 2057 LBFGS steps Proposed step size: 0.0009852257 New energy: -10089.8738747537 LBFGS step = 0.000985226 Function value and RMS = -10089.8738747537 0.0003316996 after 2058 LBFGS steps Proposed step size: 0.0000178765 New energy: -10089.8738749512 LBFGS step = 0.000017877 Function value and RMS = -10089.8738749512 0.0002688979 after 2059 LBFGS steps Proposed step size: 0.0005442641 New energy: -10089.8738755248 LBFGS step = 0.000544264 Function value and RMS = -10089.8738755248 0.0003507201 after 2060 LBFGS steps Proposed step size: 0.0010080079 New energy: -10089.8738762485 LBFGS step = 0.001008008 Function value and RMS = -10089.8738762485 0.0005469054 after 2061 LBFGS steps Proposed step size: 0.0017805542 New energy: -10089.8738769349 LBFGS step = 0.001780554 Function value and RMS = -10089.8738769349 0.0004915803 after 2062 LBFGS steps Proposed step size: 0.0005732167 New energy: -10089.8738774182 LBFGS step = 0.000573217 Function value and RMS = -10089.8738774182 0.0003170589 after 2063 LBFGS steps Proposed step size: 0.0009179587 New energy: -10089.8738780860 LBFGS step = 0.000917959 Function value and RMS = -10089.8738780860 0.0004013425 after 2064 LBFGS steps Proposed step size: 0.0007330300 New energy: -10089.8738784790 LBFGS step = 0.000733030 Function value and RMS = -10089.8738784790 0.0005617434 after 2065 LBFGS steps Proposed step size: 0.0009264592 New energy: -10089.8738792278 LBFGS step = 0.000926459 Function value and RMS = -10089.8738792278 0.0004212147 after 2066 LBFGS steps Proposed step size: 0.0014695402 New energy: -10089.8738799253 LBFGS step = 0.001469540 Function value and RMS = -10089.8738799253 0.0005315761 after 2067 LBFGS steps Proposed step size: 0.0007249701 New energy: -10089.8738805903 LBFGS step = 0.000724970 Function value and RMS = -10089.8738805903 0.0004674358 after 2068 LBFGS steps Proposed step size: 0.0002696672 New energy: -10089.8738810318 LBFGS step = 0.000269667 Function value and RMS = -10089.8738810318 0.0004116908 after 2069 LBFGS steps Proposed step size: 0.0011422765 New energy: -10089.8738816921 LBFGS step = 0.001142277 Function value and RMS = -10089.8738816921 0.0007093495 after 2070 LBFGS steps Proposed step size: 0.0006501383 New energy: -10089.8738822183 LBFGS step = 0.000650138 Function value and RMS = -10089.8738822183 0.0004267214 after 2071 LBFGS steps Proposed step size: 0.0002929732 New energy: -10089.8738825722 LBFGS step = 0.000292973 Function value and RMS = -10089.8738825722 0.0003804138 after 2072 LBFGS steps Proposed step size: 0.0013495864 New energy: -10089.8738834197 LBFGS step = 0.001349586 Function value and RMS = -10089.8738834197 0.0004826046 after 2073 LBFGS steps Proposed step size: 0.0015915959 New energy: -10089.8738835491 LBFGS step = 0.001591596 Function value and RMS = -10089.8738835491 0.0010674098 after 2074 LBFGS steps Proposed step size: 0.0003277273 New energy: -10089.8738843519 LBFGS step = 0.000327727 Function value and RMS = -10089.8738843519 0.0003670939 after 2075 LBFGS steps Proposed step size: 0.0000942557 New energy: -10089.8738846276 LBFGS step = 0.000094256 Function value and RMS = -10089.8738846276 0.0002688579 after 2076 LBFGS steps Proposed step size: 0.0005394578 New energy: -10089.8738850961 LBFGS step = 0.000539458 Function value and RMS = -10089.8738850961 0.0003576427 after 2077 LBFGS steps Proposed step size: 0.0009413559 New energy: -10089.8738857042 LBFGS step = 0.000941356 Function value and RMS = -10089.8738857042 0.0004185154 after 2078 LBFGS steps Proposed step size: 0.0026679574 New energy: -10089.8738852590 LBFGS step = 0.002667957 Function value and RMS = -10089.8738852590 0.0014527803 after 2079 LBFGS steps Proposed step size: 0.0004696733 New energy: -10089.8738867305 LBFGS step = 0.000469673 Function value and RMS = -10089.8738867305 0.0003155359 after 2080 LBFGS steps Proposed step size: 0.0000279923 New energy: -10089.8738869727 LBFGS step = 0.000027992 Function value and RMS = -10089.8738869727 0.0002669596 after 2081 LBFGS steps Proposed step size: 0.0006152736 New energy: -10089.8738875827 LBFGS step = 0.000615274 Function value and RMS = -10089.8738875827 0.0003688690 after 2082 LBFGS steps Proposed step size: 0.0009140989 New energy: -10089.8738881899 LBFGS step = 0.000914099 Function value and RMS = -10089.8738881899 0.0006304286 after 2083 LBFGS steps Proposed step size: 0.0013019841 New energy: -10089.8738887999 LBFGS step = 0.001301984 Function value and RMS = -10089.8738887999 0.0003964820 after 2084 LBFGS steps Proposed step size: 0.0008154462 New energy: -10089.8738893522 LBFGS step = 0.000815446 Function value and RMS = -10089.8738893522 0.0003166606 after 2085 LBFGS steps Proposed step size: 0.0010019332 New energy: -10089.8738898654 LBFGS step = 0.001001933 Function value and RMS = -10089.8738898654 0.0005563998 after 2086 LBFGS steps Proposed step size: 0.0005642609 New energy: -10089.8738904335 LBFGS step = 0.000564261 Function value and RMS = -10089.8738904335 0.0004435457 after 2087 LBFGS steps Proposed step size: 0.0004955470 New energy: -10089.8738908768 LBFGS step = 0.000495547 Function value and RMS = -10089.8738908768 0.0003877539 after 2088 LBFGS steps Proposed step size: 0.0009624044 New energy: -10089.8738916256 LBFGS step = 0.000962404 Function value and RMS = -10089.8738916256 0.0004816433 after 2089 LBFGS steps Proposed step size: 0.0011984980 New energy: -10089.8738919394 LBFGS step = 0.001198498 Function value and RMS = -10089.8738919394 0.0007164311 after 2090 LBFGS steps Proposed step size: 0.0001708594 New energy: -10089.8738923827 LBFGS step = 0.000170859 Function value and RMS = -10089.8738923827 0.0003970752 after 2091 LBFGS steps Proposed step size: 0.0005858496 New energy: -10089.8738931213 LBFGS step = 0.000585850 Function value and RMS = -10089.8738931213 0.0003370344 after 2092 LBFGS steps Proposed step size: 0.0006325188 New energy: -10089.8738934072 LBFGS step = 0.000632519 Function value and RMS = -10089.8738934072 0.0003792520 after 2093 LBFGS steps Proposed step size: 0.0013686744 New energy: -10089.8738942202 LBFGS step = 0.001368674 Function value and RMS = -10089.8738942202 0.0006003947 after 2094 LBFGS steps Proposed step size: 0.0019740987 New energy: -10089.8738947678 LBFGS step = 0.001974099 Function value and RMS = -10089.8738947678 0.0006015954 after 2095 LBFGS steps Proposed step size: 0.0001490821 New energy: -10089.8738953341 LBFGS step = 0.000149082 Function value and RMS = -10089.8738953341 0.0002996614 after 2096 LBFGS steps Proposed step size: 0.0000733634 New energy: -10089.8738957867 LBFGS step = 0.000073363 Function value and RMS = -10089.8738957867 0.0003432655 after 2097 LBFGS steps Proposed step size: 0.0005958849 New energy: -10089.8738963362 LBFGS step = 0.000595885 Function value and RMS = -10089.8738963362 0.0004590578 after 2098 LBFGS steps Proposed step size: 0.0015931782 New energy: -10089.8738969574 LBFGS step = 0.001593178 Function value and RMS = -10089.8738969574 0.0006145007 after 2099 LBFGS steps Proposed step size: 0.0008886612 New energy: -10089.8738975655 LBFGS step = 0.000888661 Function value and RMS = -10089.8738975655 0.0003490665 after 2100 LBFGS steps Proposed step size: 0.0008367078 New energy: -10089.8738979315 LBFGS step = 0.000836708 Function value and RMS = -10089.8738979315 0.0003724089 after 2101 LBFGS steps Proposed step size: 0.0009007348 New energy: -10089.8738985173 LBFGS step = 0.000900735 Function value and RMS = -10089.8738985173 0.0004727372 after 2102 LBFGS steps Proposed step size: 0.0016903684 New energy: -10089.8738990836 LBFGS step = 0.001690368 Function value and RMS = -10089.8738990836 0.0006802234 after 2103 LBFGS steps Proposed step size: 0.0003656597 New energy: -10089.8738997336 LBFGS step = 0.000365660 Function value and RMS = -10089.8738997336 0.0003586273 after 2104 LBFGS steps Proposed step size: 0.0003216993 New energy: -10089.8739002245 LBFGS step = 0.000321699 Function value and RMS = -10089.8739002245 0.0003610639 after 2105 LBFGS steps Proposed step size: 0.0006111444 New energy: -10089.8739006715 LBFGS step = 0.000611144 Function value and RMS = -10089.8739006715 0.0004052122 after 2106 LBFGS steps Proposed step size: 0.0020079246 New energy: -10089.8739008522 LBFGS step = 0.002007925 Function value and RMS = -10089.8739008522 0.0010688990 after 2107 LBFGS steps Proposed step size: 0.0003834135 New energy: -10089.8739016904 LBFGS step = 0.000383413 Function value and RMS = -10089.8739016904 0.0003508245 after 2108 LBFGS steps Proposed step size: 0.0003423895 New energy: -10089.8739020061 LBFGS step = 0.000342390 Function value and RMS = -10089.8739020061 0.0002860990 after 2109 LBFGS steps Proposed step size: 0.0008203823 New energy: -10089.8739024485 LBFGS step = 0.000820382 Function value and RMS = -10089.8739024485 0.0003670518 after 2110 LBFGS steps Proposed step size: 0.0012216897 New energy: -10089.8739030007 LBFGS step = 0.001221690 Function value and RMS = -10089.8739030007 0.0005011069 after 2111 LBFGS steps Proposed step size: 0.0020044951 New energy: -10089.8739035651 LBFGS step = 0.002004495 Function value and RMS = -10089.8739035651 0.0006405681 after 2112 LBFGS steps Proposed step size: 0.0000922324 New energy: -10089.8739040801 LBFGS step = 0.000092232 Function value and RMS = -10089.8739040801 0.0003021082 after 2113 LBFGS steps Proposed step size: 0.0000649223 New energy: -10089.8739044284 LBFGS step = 0.000064922 Function value and RMS = -10089.8739044284 0.0003436795 after 2114 LBFGS steps Proposed step size: 0.0005062765 New energy: -10089.8739048922 LBFGS step = 0.000506276 Function value and RMS = -10089.8739048922 0.0004301892 after 2115 LBFGS steps Proposed step size: 0.0016668269 New energy: -10089.8739054753 LBFGS step = 0.001666827 Function value and RMS = -10089.8739054753 0.0009687361 after 2116 LBFGS steps Proposed step size: 0.0008714904 New energy: -10089.8739063395 LBFGS step = 0.000871490 Function value and RMS = -10089.8739063395 0.0003930264 after 2117 LBFGS steps Proposed step size: 0.0007975070 New energy: -10089.8739066795 LBFGS step = 0.000797507 Function value and RMS = -10089.8739066795 0.0003282431 after 2118 LBFGS steps Proposed step size: 0.0011638135 New energy: -10089.8739074953 LBFGS step = 0.001163814 Function value and RMS = -10089.8739074953 0.0004156835 after 2119 LBFGS steps Proposed step size: 0.0015185866 New energy: -10089.8739080923 LBFGS step = 0.001518587 Function value and RMS = -10089.8739080923 0.0005829828 after 2120 LBFGS steps Proposed step size: 0.0017704834 New energy: -10089.8739088168 LBFGS step = 0.001770483 Function value and RMS = -10089.8739088168 0.0004522502 after 2121 LBFGS steps Proposed step size: 0.0000784545 New energy: -10089.8739092713 LBFGS step = 0.000078455 Function value and RMS = -10089.8739092713 0.0002981653 after 2122 LBFGS steps Proposed step size: 0.0001445788 New energy: -10089.8739097351 LBFGS step = 0.000144579 Function value and RMS = -10089.8739097351 0.0004094282 after 2123 LBFGS steps Proposed step size: 0.0005928712 New energy: -10089.8739102110 LBFGS step = 0.000592871 Function value and RMS = -10089.8739102110 0.0005082348 after 2124 LBFGS steps Proposed step size: 0.0012717010 New energy: -10089.8739108583 LBFGS step = 0.001271701 Function value and RMS = -10089.8739108583 0.0004187118 after 2125 LBFGS steps Proposed step size: 0.0023155272 New energy: -10089.8739113277 LBFGS step = 0.002315527 Function value and RMS = -10089.8739113277 0.0008778942 after 2126 LBFGS steps Proposed step size: 0.0008466656 New energy: -10089.8739121007 LBFGS step = 0.000846666 Function value and RMS = -10089.8739121007 0.0003917128 after 2127 LBFGS steps Proposed step size: 0.0002528452 New energy: -10089.8739123661 LBFGS step = 0.000252845 Function value and RMS = -10089.8739123661 0.0003562020 after 2128 LBFGS steps Proposed step size: 0.0007666149 New energy: -10089.8739131074 LBFGS step = 0.000766615 Function value and RMS = -10089.8739131074 0.0004167562 after 2129 LBFGS steps Proposed step size: 0.0013526837 New energy: -10089.8739133263 LBFGS step = 0.001352684 Function value and RMS = -10089.8739133263 0.0010123380 after 2130 LBFGS steps Proposed step size: 0.0002298751 New energy: -10089.8739139885 LBFGS step = 0.000229875 Function value and RMS = -10089.8739139885 0.0004069210 after 2131 LBFGS steps Proposed step size: 0.0004330832 New energy: -10089.8739144253 LBFGS step = 0.000433083 Function value and RMS = -10089.8739144253 0.0003042319 after 2132 LBFGS steps Proposed step size: 0.0008664151 New energy: -10089.8739148825 LBFGS step = 0.000866415 Function value and RMS = -10089.8739148825 0.0003899479 after 2133 LBFGS steps Proposed step size: 0.0012970066 New energy: -10089.8739156416 LBFGS step = 0.001297007 Function value and RMS = -10089.8739156416 0.0004371168 after 2134 LBFGS steps Proposed step size: 0.0032831191 New energy: -10089.8739148667 LBFGS step = 0.003283119 Function value and RMS = -10089.8739148667 0.0017218435 after 2135 LBFGS steps Proposed step size: 0.0005800591 New energy: -10089.8739166986 LBFGS step = 0.000580059 Function value and RMS = -10089.8739166986 0.0003559854 after 2136 LBFGS steps Proposed step size: 0.0000389752 New energy: -10089.8739170730 LBFGS step = 0.000038975 Function value and RMS = -10089.8739170730 0.0002699558 after 2137 LBFGS steps Proposed step size: 0.0005967274 New energy: -10089.8739176216 LBFGS step = 0.000596727 Function value and RMS = -10089.8739176216 0.0003504245 after 2138 LBFGS steps Proposed step size: 0.0010464066 New energy: -10089.8739182940 LBFGS step = 0.001046407 Function value and RMS = -10089.8739182940 0.0004622101 after 2139 LBFGS steps Proposed step size: 0.0028576215 New energy: -10089.8739184719 LBFGS step = 0.002857621 Function value and RMS = -10089.8739184719 0.0009557844 after 2140 LBFGS steps Proposed step size: 0.0001346146 New energy: -10089.8739193911 LBFGS step = 0.000134615 Function value and RMS = -10089.8739193911 0.0003049460 after 2141 LBFGS steps Proposed step size: 0.0001256192 New energy: -10089.8739197170 LBFGS step = 0.000125619 Function value and RMS = -10089.8739197170 0.0003010417 after 2142 LBFGS steps Proposed step size: 0.0006785613 New energy: -10089.8739201119 LBFGS step = 0.000678561 Function value and RMS = -10089.8739201119 0.0003860551 after 2143 LBFGS steps Proposed step size: 0.0013973629 New energy: -10089.8739206586 LBFGS step = 0.001397363 Function value and RMS = -10089.8739206586 0.0009127005 after 2144 LBFGS steps Proposed step size: 0.0009803026 New energy: -10089.8739211028 LBFGS step = 0.000980303 Function value and RMS = -10089.8739211028 0.0003982464 after 2145 LBFGS steps Proposed step size: 0.0007343487 New energy: -10089.8739215545 LBFGS step = 0.000734349 Function value and RMS = -10089.8739215545 0.0003068233 after 2146 LBFGS steps Proposed step size: 0.0009144114 New energy: -10089.8739220072 LBFGS step = 0.000914411 Function value and RMS = -10089.8739220072 0.0003845641 after 2147 LBFGS steps Proposed step size: 0.0015284678 New energy: -10089.8739226665 LBFGS step = 0.001528468 Function value and RMS = -10089.8739226665 0.0005891843 after 2148 LBFGS steps Proposed step size: 0.0019649992 New energy: -10089.8739234498 LBFGS step = 0.001964999 Function value and RMS = -10089.8739234498 0.0005092988 after 2149 LBFGS steps Proposed step size: 0.0005095346 New energy: -10089.8739241054 LBFGS step = 0.000509535 Function value and RMS = -10089.8739241054 0.0003571805 after 2150 LBFGS steps Proposed step size: 0.0007330409 New energy: -10089.8739248291 LBFGS step = 0.000733041 Function value and RMS = -10089.8739248291 0.0004469845 after 2151 LBFGS steps Proposed step size: 0.0007206230 New energy: -10089.8739253087 LBFGS step = 0.000720623 Function value and RMS = -10089.8739253087 0.0005211184 after 2152 LBFGS steps Proposed step size: 0.0013570802 New energy: -10089.8739259634 LBFGS step = 0.001357080 Function value and RMS = -10089.8739259634 0.0004638640 after 2153 LBFGS steps Proposed step size: 0.0031430311 New energy: -10089.8739262763 LBFGS step = 0.003143031 Function value and RMS = -10089.8739262763 0.0010005526 after 2154 LBFGS steps Proposed step size: 0.0002805480 New energy: -10089.8739271760 LBFGS step = 0.000280548 Function value and RMS = -10089.8739271760 0.0003928212 after 2155 LBFGS steps Proposed step size: 0.0001604717 New energy: -10089.8739275215 LBFGS step = 0.000160472 Function value and RMS = -10089.8739275215 0.0003678393 after 2156 LBFGS steps Proposed step size: 0.0009949093 New energy: -10089.8739282181 LBFGS step = 0.000994909 Function value and RMS = -10089.8739282181 0.0004526607 after 2157 LBFGS steps Proposed step size: 0.0016781976 New energy: -10089.8739289902 LBFGS step = 0.001678198 Function value and RMS = -10089.8739289902 0.0006506455 after 2158 LBFGS steps Proposed step size: 0.0024206536 New energy: -10089.8739297660 LBFGS step = 0.002420654 Function value and RMS = -10089.8739297660 0.0004573971 after 2159 LBFGS steps Proposed step size: 0.0007395166 New energy: -10089.8739303648 LBFGS step = 0.000739517 Function value and RMS = -10089.8739303648 0.0003395285 after 2160 LBFGS steps Proposed step size: 0.0011302014 New energy: -10089.8739308584 LBFGS step = 0.001130201 Function value and RMS = -10089.8739308584 0.0004604896 after 2161 LBFGS steps Proposed step size: 0.0010279092 New energy: -10089.8739313791 LBFGS step = 0.001027909 Function value and RMS = -10089.8739313791 0.0005650110 after 2162 LBFGS steps Proposed step size: 0.0009621328 New energy: -10089.8739320207 LBFGS step = 0.000962133 Function value and RMS = -10089.8739320207 0.0004278031 after 2163 LBFGS steps Proposed step size: 0.0019783001 New energy: -10089.8739326205 LBFGS step = 0.001978300 Function value and RMS = -10089.8739326205 0.0007103353 after 2164 LBFGS steps Proposed step size: 0.0006811250 New energy: -10089.8739331663 LBFGS step = 0.000681125 Function value and RMS = -10089.8739331663 0.0004487766 after 2165 LBFGS steps Proposed step size: 0.0000364926 New energy: -10089.8739334950 LBFGS step = 0.000036493 Function value and RMS = -10089.8739334950 0.0003544897 after 2166 LBFGS steps Proposed step size: 0.0009262726 New energy: -10089.8739341591 LBFGS step = 0.000926273 Function value and RMS = -10089.8739341591 0.0003798409 after 2167 LBFGS steps Proposed step size: 0.0010991348 New energy: -10089.8739344729 LBFGS step = 0.001099135 Function value and RMS = -10089.8739344729 0.0006434176 after 2168 LBFGS steps Proposed step size: 0.0004825639 New energy: -10089.8739349181 LBFGS step = 0.000482564 Function value and RMS = -10089.8739349181 0.0004185650 after 2169 LBFGS steps Proposed step size: 0.0013105721 New energy: -10089.8739355607 LBFGS step = 0.001310572 Function value and RMS = -10089.8739355607 0.0003287742 after 2170 LBFGS steps Proposed step size: 0.0007560304 New energy: -10089.8739359016 LBFGS step = 0.000756030 Function value and RMS = -10089.8739359016 0.0003775844 after 2171 LBFGS steps Proposed step size: 0.0021588656 New energy: -10089.8739361744 LBFGS step = 0.002158866 Function value and RMS = -10089.8739361744 0.0009700029 after 2172 LBFGS steps Proposed step size: 0.0006544407 New energy: -10089.8739369037 LBFGS step = 0.000654441 Function value and RMS = -10089.8739369037 0.0003622156 after 2173 LBFGS steps Proposed step size: 0.0000308460 New energy: -10089.8739372939 LBFGS step = 0.000030846 Function value and RMS = -10089.8739372939 0.0003032049 after 2174 LBFGS steps Proposed step size: 0.0005225803 New energy: -10089.8739378210 LBFGS step = 0.000522580 Function value and RMS = -10089.8739378210 0.0003850808 after 2175 LBFGS steps Proposed step size: 0.0011237177 New energy: -10089.8739382792 LBFGS step = 0.001123718 Function value and RMS = -10089.8739382792 0.0007332619 after 2176 LBFGS steps Proposed step size: 0.0009592313 New energy: -10089.8739389246 LBFGS step = 0.000959231 Function value and RMS = -10089.8739389246 0.0003952994 after 2177 LBFGS steps Proposed step size: 0.0011062340 New energy: -10089.8739394005 LBFGS step = 0.001106234 Function value and RMS = -10089.8739394005 0.0003053379 after 2178 LBFGS steps Proposed step size: 0.0010313779 New energy: -10089.8739397964 LBFGS step = 0.001031378 Function value and RMS = -10089.8739397964 0.0004011837 after 2179 LBFGS steps Proposed step size: 0.0015279524 New energy: -10089.8739403747 LBFGS step = 0.001527952 Function value and RMS = -10089.8739403747 0.0006534124 after 2180 LBFGS steps Proposed step size: 0.0005190077 New energy: -10089.8739408981 LBFGS step = 0.000519008 Function value and RMS = -10089.8739408981 0.0003757959 after 2181 LBFGS steps Proposed step size: 0.0003596163 New energy: -10089.8739414103 LBFGS step = 0.000359616 Function value and RMS = -10089.8739414103 0.0003417373 after 2182 LBFGS steps Proposed step size: 0.0006041297 New energy: -10089.8739419272 LBFGS step = 0.000604130 Function value and RMS = -10089.8739419272 0.0004240238 after 2183 LBFGS steps Proposed step size: 0.0017353723 New energy: -10089.8739425223 LBFGS step = 0.001735372 Function value and RMS = -10089.8739425223 0.0007140610 after 2184 LBFGS steps Proposed step size: 0.0007243167 New energy: -10089.8739430970 LBFGS step = 0.000724317 Function value and RMS = -10089.8739430970 0.0003616371 after 2185 LBFGS steps Proposed step size: 0.0007724243 New energy: -10089.8739434835 LBFGS step = 0.000772424 Function value and RMS = -10089.8739434835 0.0003343724 after 2186 LBFGS steps Proposed step size: 0.0008751684 New energy: -10089.8739439407 LBFGS step = 0.000875168 Function value and RMS = -10089.8739439407 0.0004028755 after 2187 LBFGS steps Proposed step size: 0.0017764508 New energy: -10089.8739444641 LBFGS step = 0.001776451 Function value and RMS = -10089.8739444641 0.0008676660 after 2188 LBFGS steps Proposed step size: 0.0006696033 New energy: -10089.8739452073 LBFGS step = 0.000669603 Function value and RMS = -10089.8739452073 0.0004023500 after 2189 LBFGS steps Proposed step size: 0.0003096762 New energy: -10089.8739456451 LBFGS step = 0.000309676 Function value and RMS = -10089.8739456451 0.0003231697 after 2190 LBFGS steps Proposed step size: 0.0005026871 New energy: -10089.8739460660 LBFGS step = 0.000502687 Function value and RMS = -10089.8739460660 0.0003860649 after 2191 LBFGS steps Proposed step size: 0.0012505081 New energy: -10089.8739466304 LBFGS step = 0.001250508 Function value and RMS = -10089.8739466304 0.0006815902 after 2192 LBFGS steps Proposed step size: 0.0011581449 New energy: -10089.8739473140 LBFGS step = 0.001158145 Function value and RMS = -10089.8739473140 0.0003946075 after 2193 LBFGS steps Proposed step size: 0.0007629953 New energy: -10089.8739477936 LBFGS step = 0.000762995 Function value and RMS = -10089.8739477936 0.0003069846 after 2194 LBFGS steps Proposed step size: 0.0011438506 New energy: -10089.8739481131 LBFGS step = 0.001143851 Function value and RMS = -10089.8739481131 0.0004294940 after 2195 LBFGS steps Proposed step size: 0.0011072513 New energy: -10089.8739485620 LBFGS step = 0.001107251 Function value and RMS = -10089.8739485620 0.0006190182 after 2196 LBFGS steps Proposed step size: 0.0004401369 New energy: -10089.8739491226 LBFGS step = 0.000440137 Function value and RMS = -10089.8739491226 0.0003931619 after 2197 LBFGS steps Proposed step size: 0.0008099013 New energy: -10089.8739497457 LBFGS step = 0.000809901 Function value and RMS = -10089.8739497457 0.0003330387 after 2198 LBFGS steps Proposed step size: 0.0005649971 New energy: -10089.8739502979 LBFGS step = 0.000564997 Function value and RMS = -10089.8739502979 0.0004084010 after 2199 LBFGS steps Proposed step size: 0.0013931600 New energy: -10089.8739510169 LBFGS step = 0.001393160 Function value and RMS = -10089.8739510169 0.0004025540 after 2200 LBFGS steps Proposed step size: 0.0020006267 New energy: -10089.8739513010 LBFGS step = 0.002000627 Function value and RMS = -10089.8739513010 0.0010628354 after 2201 LBFGS steps Proposed step size: 0.0001309901 New energy: -10089.8739521103 LBFGS step = 0.000130990 Function value and RMS = -10089.8739521103 0.0003755154 after 2202 LBFGS steps Proposed step size: 0.0001763374 New energy: -10089.8739525396 LBFGS step = 0.000176337 Function value and RMS = -10089.8739525396 0.0002686539 after 2203 LBFGS steps Proposed step size: 0.0006058390 New energy: -10089.8739528712 LBFGS step = 0.000605839 Function value and RMS = -10089.8739528712 0.0003546131 after 2204 LBFGS steps Proposed step size: 0.0011725803 New energy: -10089.8739535417 LBFGS step = 0.001172580 Function value and RMS = -10089.8739535417 0.0004790032 after 2205 LBFGS steps Proposed step size: 0.0024237367 New energy: -10089.8739537532 LBFGS step = 0.002423737 Function value and RMS = -10089.8739537532 0.0008955116 after 2206 LBFGS steps Proposed step size: 0.0002108582 New energy: -10089.8739545234 LBFGS step = 0.000210858 Function value and RMS = -10089.8739545234 0.0002896248 after 2207 LBFGS steps Proposed step size: 0.0000637196 New energy: -10089.8739547506 LBFGS step = 0.000063720 Function value and RMS = -10089.8739547506 0.0002814752 after 2208 LBFGS steps Proposed step size: 0.0004836757 New energy: -10089.8739551427 LBFGS step = 0.000483676 Function value and RMS = -10089.8739551427 0.0003619055 after 2209 LBFGS steps Proposed step size: 0.0010793668 New energy: -10089.8739556978 LBFGS step = 0.001079367 Function value and RMS = -10089.8739556978 0.0006851472 after 2210 LBFGS steps Proposed step size: 0.0012101776 New energy: -10089.8739562286 LBFGS step = 0.001210178 Function value and RMS = -10089.8739562286 0.0003596186 after 2211 LBFGS steps Proposed step size: 0.0006873232 New energy: -10089.8739567436 LBFGS step = 0.000687323 Function value and RMS = -10089.8739567436 0.0002834543 after 2212 LBFGS steps Proposed step size: 0.0009691559 New energy: -10089.8739571683 LBFGS step = 0.000969156 Function value and RMS = -10089.8739571683 0.0004258113 after 2213 LBFGS steps Proposed step size: 0.0010615904 New energy: -10089.8739575818 LBFGS step = 0.001061590 Function value and RMS = -10089.8739575818 0.0005656813 after 2214 LBFGS steps Proposed step size: 0.0003862237 New energy: -10089.8739579041 LBFGS step = 0.000386224 Function value and RMS = -10089.8739579041 0.0003765693 after 2215 LBFGS steps Proposed step size: 0.0008095628 New energy: -10089.8739586789 LBFGS step = 0.000809563 Function value and RMS = -10089.8739586789 0.0003488563 after 2216 LBFGS steps Proposed step size: 0.0006252644 New energy: -10089.8739589415 LBFGS step = 0.000625264 Function value and RMS = -10089.8739589415 0.0004956025 after 2217 LBFGS steps Proposed step size: 0.0006272276 New energy: -10089.8739593793 LBFGS step = 0.000627228 Function value and RMS = -10089.8739593793 0.0004274570 after 2218 LBFGS steps Proposed step size: 0.0020729219 New energy: -10089.8739600927 LBFGS step = 0.002072922 Function value and RMS = -10089.8739600927 0.0008045438 after 2219 LBFGS steps Proposed step size: 0.0009947393 New energy: -10089.8739606962 LBFGS step = 0.000994739 Function value and RMS = -10089.8739606962 0.0004317233 after 2220 LBFGS steps Proposed step size: 0.0002322710 New energy: -10089.8739609187 LBFGS step = 0.000232271 Function value and RMS = -10089.8739609187 0.0003068922 after 2221 LBFGS steps Proposed step size: 0.0001954294 New energy: -10089.8739615371 LBFGS step = 0.000195429 Function value and RMS = -10089.8739615371 0.0002917791 after 2222 LBFGS steps Proposed step size: 0.0012768810 New energy: -10089.8739619292 LBFGS step = 0.001276881 Function value and RMS = -10089.8739619292 0.0007198158 after 2223 LBFGS steps Proposed step size: 0.0006275705 New energy: -10089.8739623986 LBFGS step = 0.000627571 Function value and RMS = -10089.8739623986 0.0003902097 after 2224 LBFGS steps Proposed step size: 0.0013206465 New energy: -10089.8739628596 LBFGS step = 0.001320647 Function value and RMS = -10089.8739628596 0.0003133900 after 2225 LBFGS steps Proposed step size: 0.0009705949 New energy: -10089.8739633504 LBFGS step = 0.000970595 Function value and RMS = -10089.8739633504 0.0003582656 after 2226 LBFGS steps Proposed step size: 0.0018258708 New energy: -10089.8739638906 LBFGS step = 0.001825871 Function value and RMS = -10089.8739638906 0.0007210083 after 2227 LBFGS steps Proposed step size: 0.0014188566 New energy: -10089.8739646263 LBFGS step = 0.001418857 Function value and RMS = -10089.8739646263 0.0003870861 after 2228 LBFGS steps Proposed step size: 0.0001247910 New energy: -10089.8739650184 LBFGS step = 0.000124791 Function value and RMS = -10089.8739650184 0.0002989916 after 2229 LBFGS steps Proposed step size: 0.0001736715 New energy: -10089.8739656452 LBFGS step = 0.000173671 Function value and RMS = -10089.8739656452 0.0004814867 after 2230 LBFGS steps Proposed step size: 0.0009401963 New energy: -10089.8739658929 LBFGS step = 0.000940196 Function value and RMS = -10089.8739658929 0.0006762839 after 2231 LBFGS steps Proposed step size: 0.0004979097 New energy: -10089.8739663921 LBFGS step = 0.000497910 Function value and RMS = -10089.8739663921 0.0003915371 after 2232 LBFGS steps Proposed step size: 0.0017414209 New energy: -10089.8739671418 LBFGS step = 0.001741421 Function value and RMS = -10089.8739671418 0.0003309700 after 2233 LBFGS steps Proposed step size: 0.0009087340 New energy: -10089.8739675544 LBFGS step = 0.000908734 Function value and RMS = -10089.8739675544 0.0003700390 after 2234 LBFGS steps Proposed step size: 0.0024138979 New energy: -10089.8739684504 LBFGS step = 0.002413898 Function value and RMS = -10089.8739684504 0.0008892883 after 2235 LBFGS steps Proposed step size: 0.0013776505 New energy: -10089.8739692187 LBFGS step = 0.001377650 Function value and RMS = -10089.8739692187 0.0003874787 after 2236 LBFGS steps Proposed step size: 0.0004845693 New energy: -10089.8739695922 LBFGS step = 0.000484569 Function value and RMS = -10089.8739695922 0.0002817146 after 2237 LBFGS steps Proposed step size: 0.0001934298 New energy: -10089.8739702767 LBFGS step = 0.000193430 Function value and RMS = -10089.8739702767 0.0003791155 after 2238 LBFGS steps Proposed step size: 0.0011253994 New energy: -10089.8739704713 LBFGS step = 0.001125399 Function value and RMS = -10089.8739704713 0.0008362973 after 2239 LBFGS steps Proposed step size: 0.0004697211 New energy: -10089.8739710171 LBFGS step = 0.000469721 Function value and RMS = -10089.8739710171 0.0004027386 after 2240 LBFGS steps Proposed step size: 0.0013994824 New energy: -10089.8739714455 LBFGS step = 0.001399482 Function value and RMS = -10089.8739714455 0.0002977584 after 2241 LBFGS steps Proposed step size: 0.0011866123 New energy: -10089.8739718487 LBFGS step = 0.001186612 Function value and RMS = -10089.8739718487 0.0003639567 after 2242 LBFGS steps Proposed step size: 0.0016435314 New energy: -10089.8739726078 LBFGS step = 0.001643531 Function value and RMS = -10089.8739726078 0.0004277344 after 2243 LBFGS steps Proposed step size: 0.0035662215 New energy: -10089.8739710739 LBFGS step = 0.003566221 Function value and RMS = -10089.8739710739 0.0019766662 after 2244 LBFGS steps Proposed step size: 0.0015252164 New energy: -10089.8739736620 LBFGS step = 0.001525216 Function value and RMS = -10089.8739736620 0.0003449765 after 2245 LBFGS steps Proposed step size: 0.0003083767 New energy: -10089.8739738557 LBFGS step = 0.000308377 Function value and RMS = -10089.8739738557 0.0002652842 after 2246 LBFGS steps Proposed step size: 0.0001148610 New energy: -10089.8739745654 LBFGS step = 0.000114861 Function value and RMS = -10089.8739745654 0.0003555641 after 2247 LBFGS steps Proposed step size: 0.0012231433 New energy: -10089.8739749677 LBFGS step = 0.001223143 Function value and RMS = -10089.8739749677 0.0006800136 after 2248 LBFGS steps Proposed step size: 0.0012412482 New energy: -10089.8739754856 LBFGS step = 0.001241248 Function value and RMS = -10089.8739754856 0.0003974568 after 2249 LBFGS steps Proposed step size: 0.0017256908 New energy: -10089.8739761068 LBFGS step = 0.001725691 Function value and RMS = -10089.8739761068 0.0002870717 after 2250 LBFGS steps Proposed step size: 0.0014335918 New energy: -10089.8739765091 LBFGS step = 0.001433592 Function value and RMS = -10089.8739765091 0.0004396077 after 2251 LBFGS steps Proposed step size: 0.0010305806 New energy: -10089.8739769151 LBFGS step = 0.001030581 Function value and RMS = -10089.8739769151 0.0003840561 after 2252 LBFGS steps Proposed step size: 0.0005780217 New energy: -10089.8739773631 LBFGS step = 0.000578022 Function value and RMS = -10089.8739773631 0.0003285043 after 2253 LBFGS steps Proposed step size: 0.0008296344 New energy: -10089.8739774814 LBFGS step = 0.000829634 Function value and RMS = -10089.8739774814 0.0008599035 after 2254 LBFGS steps Proposed step size: 0.0002353035 New energy: -10089.8739781231 LBFGS step = 0.000235304 Function value and RMS = -10089.8739781231 0.0003056224 after 2255 LBFGS steps Proposed step size: 0.0000255583 New energy: -10089.8739783652 LBFGS step = 0.000025558 Function value and RMS = -10089.8739783652 0.0002634626 after 2256 LBFGS steps Proposed step size: 0.0007156275 New energy: -10089.8739787517 LBFGS step = 0.000715628 Function value and RMS = -10089.8739787517 0.0003324907 after 2257 LBFGS steps Proposed step size: 0.0011706604 New energy: -10089.8739792164 LBFGS step = 0.001170660 Function value and RMS = -10089.8739792164 0.0004679843 after 2258 LBFGS steps Proposed step size: 0.0020707797 New energy: -10089.8739797659 LBFGS step = 0.002070780 Function value and RMS = -10089.8739797659 0.0004412523 after 2259 LBFGS steps Proposed step size: 0.0006394573 New energy: -10089.8739802325 LBFGS step = 0.000639457 Function value and RMS = -10089.8739802325 0.0003090194 after 2260 LBFGS steps Proposed step size: 0.0005352382 New energy: -10089.8739806050 LBFGS step = 0.000535238 Function value and RMS = -10089.8739806050 0.0003591419 after 2261 LBFGS steps Proposed step size: 0.0003473522 New energy: -10089.8739810288 LBFGS step = 0.000347352 Function value and RMS = -10089.8739810288 0.0004447491 after 2262 LBFGS steps Proposed step size: 0.0005982820 New energy: -10089.8739815233 LBFGS step = 0.000598282 Function value and RMS = -10089.8739815233 0.0003432478 after 2263 LBFGS steps Proposed step size: 0.0007129872 New energy: -10089.8739819359 LBFGS step = 0.000712987 Function value and RMS = -10089.8739819359 0.0004156811 after 2264 LBFGS steps Proposed step size: 0.0005914068 New energy: -10089.8739824770 LBFGS step = 0.000591407 Function value and RMS = -10089.8739824770 0.0003306007 after 2265 LBFGS steps Proposed step size: 0.0008009774 New energy: -10089.8739828607 LBFGS step = 0.000800977 Function value and RMS = -10089.8739828607 0.0003375241 after 2266 LBFGS steps Proposed step size: 0.0014645775 New energy: -10089.8739832453 LBFGS step = 0.001464577 Function value and RMS = -10089.8739832453 0.0005653021 after 2267 LBFGS steps Proposed step size: 0.0005352018 New energy: -10089.8739836970 LBFGS step = 0.000535202 Function value and RMS = -10089.8739836970 0.0003181295 after 2268 LBFGS steps Proposed step size: 0.0004657736 New energy: -10089.8739841152 LBFGS step = 0.000465774 Function value and RMS = -10089.8739841152 0.0003184948 after 2269 LBFGS steps Proposed step size: 0.0005095707 New energy: -10089.8739844756 LBFGS step = 0.000509571 Function value and RMS = -10089.8739844756 0.0003708586 after 2270 LBFGS steps Proposed step size: 0.0014867997 New energy: -10089.8739847420 LBFGS step = 0.001486800 Function value and RMS = -10089.8739847420 0.0008575616 after 2271 LBFGS steps Proposed step size: 0.0000439617 New energy: -10089.8739852374 LBFGS step = 0.000043962 Function value and RMS = -10089.8739852374 0.0003009101 after 2272 LBFGS steps Proposed step size: 0.0001855260 New energy: -10089.8739854693 LBFGS step = 0.000185526 Function value and RMS = -10089.8739854693 0.0002513320 after 2273 LBFGS steps Proposed step size: 0.0006239566 New energy: -10089.8739857664 LBFGS step = 0.000623957 Function value and RMS = -10089.8739857664 0.0003164879 after 2274 LBFGS steps Proposed step size: 0.0009079356 New energy: -10089.8739861939 LBFGS step = 0.000907936 Function value and RMS = -10089.8739861939 0.0004695822 after 2275 LBFGS steps Proposed step size: 0.0017625452 New energy: -10089.8739867499 LBFGS step = 0.001762545 Function value and RMS = -10089.8739867499 0.0004407724 after 2276 LBFGS steps Proposed step size: 0.0002095773 New energy: -10089.8739870824 LBFGS step = 0.000209577 Function value and RMS = -10089.8739870824 0.0002704735 after 2277 LBFGS steps Proposed step size: 0.0002405321 New energy: -10089.8739874223 LBFGS step = 0.000240532 Function value and RMS = -10089.8739874223 0.0003273609 after 2278 LBFGS steps Proposed step size: 0.0005177934 New energy: -10089.8739877734 LBFGS step = 0.000517793 Function value and RMS = -10089.8739877734 0.0004274303 after 2279 LBFGS steps Proposed step size: 0.0009872749 New energy: -10089.8739883443 LBFGS step = 0.000987275 Function value and RMS = -10089.8739883443 0.0003230480 after 2280 LBFGS steps Proposed step size: 0.0009366124 New energy: -10089.8739886982 LBFGS step = 0.000936612 Function value and RMS = -10089.8739886982 0.0004373850 after 2281 LBFGS steps Proposed step size: 0.0008052396 New energy: -10089.8739890456 LBFGS step = 0.000805240 Function value and RMS = -10089.8739890456 0.0003222567 after 2282 LBFGS steps Proposed step size: 0.0004696336 New energy: -10089.8739894731 LBFGS step = 0.000469634 Function value and RMS = -10089.8739894731 0.0003103567 after 2283 LBFGS steps Proposed step size: 0.0009228763 New energy: -10089.8739897776 LBFGS step = 0.000922876 Function value and RMS = -10089.8739897776 0.0006158876 after 2284 LBFGS steps Proposed step size: 0.0004093817 New energy: -10089.8739902116 LBFGS step = 0.000409382 Function value and RMS = -10089.8739902116 0.0002839667 after 2285 LBFGS steps Proposed step size: 0.0001713313 New energy: -10089.8739903988 LBFGS step = 0.000171331 Function value and RMS = -10089.8739903988 0.0002699533 after 2286 LBFGS steps Proposed step size: 0.0005539875 New energy: -10089.8739907797 LBFGS step = 0.000553987 Function value and RMS = -10089.8739907797 0.0003520466 after 2287 LBFGS steps Proposed step size: 0.0011042660 New energy: -10089.8739908664 LBFGS step = 0.001104266 Function value and RMS = -10089.8739908664 0.0007693979 after 2288 LBFGS steps Proposed step size: 0.0001191693 New energy: -10089.8739912957 LBFGS step = 0.000119169 Function value and RMS = -10089.8739912957 0.0003234576 after 2289 LBFGS steps Proposed step size: 0.0003461136 New energy: -10089.8739915369 LBFGS step = 0.000346114 Function value and RMS = -10089.8739915369 0.0002430970 after 2290 LBFGS steps Proposed step size: 0.0005044036 New energy: -10089.8739918415 LBFGS step = 0.000504404 Function value and RMS = -10089.8739918415 0.0003126340 after 2291 LBFGS steps Proposed step size: 0.0008134415 New energy: -10089.8739922745 LBFGS step = 0.000813441 Function value and RMS = -10089.8739922745 0.0003531688 after 2292 LBFGS steps Proposed step size: 0.0019314499 New energy: -10089.8739916328 LBFGS step = 0.001931450 Function value and RMS = -10089.8739916328 0.0015524677 after 2293 LBFGS steps Proposed step size: 0.0004661423 New energy: -10089.8739930466 LBFGS step = 0.000466142 Function value and RMS = -10089.8739930466 0.0003033555 after 2294 LBFGS steps Proposed step size: 0.0000284664 New energy: -10089.8739932077 LBFGS step = 0.000028466 Function value and RMS = -10089.8739932077 0.0002199400 after 2295 LBFGS steps Proposed step size: 0.0003899343 New energy: -10089.8739936482 LBFGS step = 0.000389934 Function value and RMS = -10089.8739936482 0.0002928742 after 2296 LBFGS steps Proposed step size: 0.0006921720 New energy: -10089.8739939863 LBFGS step = 0.000692172 Function value and RMS = -10089.8739939863 0.0003391622 after 2297 LBFGS steps Proposed step size: 0.0022225284 New energy: -10089.8739934750 LBFGS step = 0.002222528 Function value and RMS = -10089.8739934750 0.0015514381 after 2298 LBFGS steps Proposed step size: 0.0002444814 New energy: -10089.8739949530 LBFGS step = 0.000244481 Function value and RMS = -10089.8739949530 0.0003050324 after 2299 LBFGS steps Proposed step size: 0.0001309972 New energy: -10089.8739950946 LBFGS step = 0.000130997 Function value and RMS = -10089.8739950946 0.0002329464 after 2300 LBFGS steps Proposed step size: 0.0007289207 New energy: -10089.8739956040 LBFGS step = 0.000728921 Function value and RMS = -10089.8739956040 0.0003177502 after 2301 LBFGS steps Proposed step size: 0.0009160520 New energy: -10089.8739961311 LBFGS step = 0.000916052 Function value and RMS = -10089.8739961311 0.0004986697 after 2302 LBFGS steps Proposed step size: 0.0014737060 New energy: -10089.8739966741 LBFGS step = 0.001473706 Function value and RMS = -10089.8739966741 0.0003866867 after 2303 LBFGS steps Proposed step size: 0.0005713956 New energy: -10089.8739971649 LBFGS step = 0.000571396 Function value and RMS = -10089.8739971649 0.0002989631 after 2304 LBFGS steps Proposed step size: 0.0008982926 New energy: -10089.8739976697 LBFGS step = 0.000898293 Function value and RMS = -10089.8739976697 0.0004736989 after 2305 LBFGS steps Proposed step size: 0.0004707142 New energy: -10089.8739980394 LBFGS step = 0.000470714 Function value and RMS = -10089.8739980394 0.0004290924 after 2306 LBFGS steps Proposed step size: 0.0003711986 New energy: -10089.8739984129 LBFGS step = 0.000371199 Function value and RMS = -10089.8739984129 0.0003474703 after 2307 LBFGS steps Proposed step size: 0.0012987314 New energy: -10089.8739989419 LBFGS step = 0.001298731 Function value and RMS = -10089.8739989419 0.0005230985 after 2308 LBFGS steps Proposed step size: 0.0006775070 New energy: -10089.8739993135 LBFGS step = 0.000677507 Function value and RMS = -10089.8739993135 0.0004712673 after 2309 LBFGS steps Proposed step size: 0.0000739268 New energy: -10089.8739995286 LBFGS step = 0.000073927 Function value and RMS = -10089.8739995286 0.0003346075 after 2310 LBFGS steps Proposed step size: 0.0006481705 New energy: -10089.8740000585 LBFGS step = 0.000648171 Function value and RMS = -10089.8740000585 0.0002853905 after 2311 LBFGS steps Proposed step size: 0.0004837593 New energy: -10089.8740003416 LBFGS step = 0.000483759 Function value and RMS = -10089.8740003416 0.0003670786 after 2312 LBFGS steps Proposed step size: 0.0008356149 New energy: -10089.8740007635 LBFGS step = 0.000835615 Function value and RMS = -10089.8740007635 0.0003410900 after 2313 LBFGS steps Proposed step size: 0.0014525133 New energy: -10089.8740007123 LBFGS step = 0.001452513 Function value and RMS = -10089.8740007123 0.0012418439 after 2314 LBFGS steps Proposed step size: 0.0000522306 New energy: -10089.8740016082 LBFGS step = 0.000052231 Function value and RMS = -10089.8740016082 0.0003392580 after 2315 LBFGS steps Proposed step size: 0.0000456147 New energy: -10089.8740018681 LBFGS step = 0.000045615 Function value and RMS = -10089.8740018681 0.0002340941 after 2316 LBFGS steps Proposed step size: 0.0004923032 New energy: -10089.8740022937 LBFGS step = 0.000492303 Function value and RMS = -10089.8740022937 0.0003085025 after 2317 LBFGS steps Proposed step size: 0.0008086014 New energy: -10089.8740028115 LBFGS step = 0.000808601 Function value and RMS = -10089.8740028115 0.0003740425 after 2318 LBFGS steps Proposed step size: 0.0022122766 New energy: -10089.8740027416 LBFGS step = 0.002212277 Function value and RMS = -10089.8740027416 0.0011345124 after 2319 LBFGS steps Proposed step size: 0.0001591610 New energy: -10089.8740036692 LBFGS step = 0.000159161 Function value and RMS = -10089.8740036692 0.0002890132 after 2320 LBFGS steps Proposed step size: 0.0000844040 New energy: -10089.8740039701 LBFGS step = 0.000084404 Function value and RMS = -10089.8740039701 0.0002528204 after 2321 LBFGS steps Proposed step size: 0.0006059807 New energy: -10089.8740043072 LBFGS step = 0.000605981 Function value and RMS = -10089.8740043072 0.0003394701 after 2322 LBFGS steps Proposed step size: 0.0011588707 New energy: -10089.8740048055 LBFGS step = 0.001158871 Function value and RMS = -10089.8740048055 0.0007204439 after 2323 LBFGS steps Proposed step size: 0.0008635245 New energy: -10089.8740053289 LBFGS step = 0.000863524 Function value and RMS = -10089.8740053289 0.0003663315 after 2324 LBFGS steps Proposed step size: 0.0007804957 New energy: -10089.8740058066 LBFGS step = 0.000780496 Function value and RMS = -10089.8740058066 0.0002860163 after 2325 LBFGS steps Proposed step size: 0.0008312208 New energy: -10089.8740062490 LBFGS step = 0.000831221 Function value and RMS = -10089.8740062490 0.0003611867 after 2326 LBFGS steps Proposed step size: 0.0014388821 New energy: -10089.8740065219 LBFGS step = 0.001438882 Function value and RMS = -10089.8740065219 0.0007527760 after 2327 LBFGS steps Proposed step size: 0.0004077257 New energy: -10089.8740070919 LBFGS step = 0.000407726 Function value and RMS = -10089.8740070919 0.0003534957 after 2328 LBFGS steps Proposed step size: 0.0003062236 New energy: -10089.8740074523 LBFGS step = 0.000306224 Function value and RMS = -10089.8740074523 0.0002935307 after 2329 LBFGS steps Proposed step size: 0.0004974134 New energy: -10089.8740078155 LBFGS step = 0.000497413 Function value and RMS = -10089.8740078155 0.0003396058 after 2330 LBFGS steps Proposed step size: 0.0011186573 New energy: -10089.8740084181 LBFGS step = 0.001118657 Function value and RMS = -10089.8740084181 0.0005313217 after 2331 LBFGS steps Proposed step size: 0.0017691346 New energy: -10089.8740089908 LBFGS step = 0.001769135 Function value and RMS = -10089.8740089908 0.0005110606 after 2332 LBFGS steps Proposed step size: 0.0003400145 New energy: -10089.8740094863 LBFGS step = 0.000340015 Function value and RMS = -10089.8740094863 0.0002965053 after 2333 LBFGS steps Proposed step size: 0.0005423015 New energy: -10089.8740099650 LBFGS step = 0.000542302 Function value and RMS = -10089.8740099650 0.0003400926 after 2334 LBFGS steps Proposed step size: 0.0007046884 New energy: -10089.8740103450 LBFGS step = 0.000704688 Function value and RMS = -10089.8740103450 0.0004602653 after 2335 LBFGS steps Proposed step size: 0.0012417188 New energy: -10089.8740108907 LBFGS step = 0.001241719 Function value and RMS = -10089.8740108907 0.0003633894 after 2336 LBFGS steps Proposed step size: 0.0013926086 New energy: -10089.8740113741 LBFGS step = 0.001392609 Function value and RMS = -10089.8740113741 0.0006273628 after 2337 LBFGS steps Proposed step size: 0.0009070273 New energy: -10089.8740119878 LBFGS step = 0.000907027 Function value and RMS = -10089.8740119878 0.0003193217 after 2338 LBFGS steps Proposed step size: 0.0002016593 New energy: -10089.8740123268 LBFGS step = 0.000201659 Function value and RMS = -10089.8740123268 0.0002944934 after 2339 LBFGS steps Proposed step size: 0.0006417904 New energy: -10089.8740128083 LBFGS step = 0.000641790 Function value and RMS = -10089.8740128083 0.0004571022 after 2340 LBFGS steps Proposed step size: 0.0010181710 New energy: -10089.8740131520 LBFGS step = 0.001018171 Function value and RMS = -10089.8740131520 0.0004804073 after 2341 LBFGS steps Proposed step size: 0.0003647197 New energy: -10089.8740135776 LBFGS step = 0.000364720 Function value and RMS = -10089.8740135776 0.0003227864 after 2342 LBFGS steps Proposed step size: 0.0010997752 New energy: -10089.8740141019 LBFGS step = 0.001099775 Function value and RMS = -10089.8740141019 0.0003351428 after 2343 LBFGS steps Proposed step size: 0.0008535853 New energy: -10089.8740144214 LBFGS step = 0.000853585 Function value and RMS = -10089.8740144214 0.0005328191 after 2344 LBFGS steps Proposed step size: 0.0004842146 New energy: -10089.8740147315 LBFGS step = 0.000484215 Function value and RMS = -10089.8740147315 0.0003618712 after 2345 LBFGS steps Proposed step size: 0.0008642338 New energy: -10089.8740152866 LBFGS step = 0.000864234 Function value and RMS = -10089.8740152866 0.0003127138 after 2346 LBFGS steps Proposed step size: 0.0006276200 New energy: -10089.8740156023 LBFGS step = 0.000627620 Function value and RMS = -10089.8740156023 0.0004529058 after 2347 LBFGS steps Proposed step size: 0.0005514064 New energy: -10089.8740159655 LBFGS step = 0.000551406 Function value and RMS = -10089.8740159655 0.0003820885 after 2348 LBFGS steps Proposed step size: 0.0013726066 New energy: -10089.8740166556 LBFGS step = 0.001372607 Function value and RMS = -10089.8740166556 0.0005622578 after 2349 LBFGS steps Proposed step size: 0.0010875975 New energy: -10089.8740169881 LBFGS step = 0.001087598 Function value and RMS = -10089.8740169881 0.0004835456 after 2350 LBFGS steps Proposed step size: 0.0000853318 New energy: -10089.8740173830 LBFGS step = 0.000085332 Function value and RMS = -10089.8740173830 0.0003092037 after 2351 LBFGS steps Proposed step size: 0.0003991975 New energy: -10089.8740178645 LBFGS step = 0.000399198 Function value and RMS = -10089.8740178645 0.0002867069 after 2352 LBFGS steps Proposed step size: 0.0008330552 New energy: -10089.8740182472 LBFGS step = 0.000833055 Function value and RMS = -10089.8740182472 0.0004119137 after 2353 LBFGS steps Proposed step size: 0.0016472366 New energy: -10089.8740187557 LBFGS step = 0.001647237 Function value and RMS = -10089.8740187557 0.0004410448 after 2354 LBFGS steps Proposed step size: 0.0008110021 New energy: -10089.8740192298 LBFGS step = 0.000811002 Function value and RMS = -10089.8740192298 0.0003207352 after 2355 LBFGS steps Proposed step size: 0.0008281625 New energy: -10089.8740196042 LBFGS step = 0.000828163 Function value and RMS = -10089.8740196042 0.0003495159 after 2356 LBFGS steps Proposed step size: 0.0007000710 New energy: -10089.8740200792 LBFGS step = 0.000700071 Function value and RMS = -10089.8740200792 0.0004789984 after 2357 LBFGS steps Proposed step size: 0.0008323448 New energy: -10089.8740206175 LBFGS step = 0.000832345 Function value and RMS = -10089.8740206175 0.0003772808 after 2358 LBFGS steps Proposed step size: 0.0008478922 New energy: -10089.8740210170 LBFGS step = 0.000847892 Function value and RMS = -10089.8740210170 0.0003953195 after 2359 LBFGS steps Proposed step size: 0.0006081806 New energy: -10089.8740215059 LBFGS step = 0.000608181 Function value and RMS = -10089.8740215059 0.0003623370 after 2360 LBFGS steps Proposed step size: 0.0007979636 New energy: -10089.8740219446 LBFGS step = 0.000797964 Function value and RMS = -10089.8740219446 0.0003581312 after 2361 LBFGS steps Proposed step size: 0.0016933123 New energy: -10089.8740225863 LBFGS step = 0.001693312 Function value and RMS = -10089.8740225863 0.0006920236 after 2362 LBFGS steps Proposed step size: 0.0003801053 New energy: -10089.8740231721 LBFGS step = 0.000380105 Function value and RMS = -10089.8740231721 0.0003268502 after 2363 LBFGS steps Proposed step size: 0.0002294701 New energy: -10089.8740234999 LBFGS step = 0.000229470 Function value and RMS = -10089.8740234999 0.0003249528 after 2364 LBFGS steps Proposed step size: 0.0005210623 New energy: -10089.8740238557 LBFGS step = 0.000521062 Function value and RMS = -10089.8740238557 0.0003788416 after 2365 LBFGS steps Proposed step size: 0.0012985007 New energy: -10089.8740240736 LBFGS step = 0.001298501 Function value and RMS = -10089.8740240736 0.0010493734 after 2366 LBFGS steps Proposed step size: 0.0001662257 New energy: -10089.8740247702 LBFGS step = 0.000166226 Function value and RMS = -10089.8740247702 0.0003658377 after 2367 LBFGS steps Proposed step size: 0.0003310300 New energy: -10089.8740250422 LBFGS step = 0.000331030 Function value and RMS = -10089.8740250422 0.0002658937 after 2368 LBFGS steps Proposed step size: 0.0007185945 New energy: -10089.8740254017 LBFGS step = 0.000718595 Function value and RMS = -10089.8740254017 0.0003558092 after 2369 LBFGS steps Proposed step size: 0.0010094474 New energy: -10089.8740259930 LBFGS step = 0.001009447 Function value and RMS = -10089.8740259930 0.0004064159 after 2370 LBFGS steps Proposed step size: 0.0024867363 New energy: -10089.8740254315 LBFGS step = 0.002486736 Function value and RMS = -10089.8740254315 0.0015959896 after 2371 LBFGS steps Proposed step size: 0.0002684842 New energy: -10089.8740270324 LBFGS step = 0.000268484 Function value and RMS = -10089.8740270324 0.0003579170 after 2372 LBFGS steps Proposed step size: 0.0000191339 New energy: -10089.8740272429 LBFGS step = 0.000019134 Function value and RMS = -10089.8740272429 0.0002520508 after 2373 LBFGS steps Proposed step size: 0.0005502803 New energy: -10089.8740277225 LBFGS step = 0.000550280 Function value and RMS = -10089.8740277225 0.0003345228 after 2374 LBFGS steps Proposed step size: 0.0009486630 New energy: -10089.8740282636 LBFGS step = 0.000948663 Function value and RMS = -10089.8740282636 0.0004183430 after 2375 LBFGS steps Proposed step size: 0.0024556866 New energy: -10089.8740284340 LBFGS step = 0.002455687 Function value and RMS = -10089.8740284340 0.0009157260 after 2376 LBFGS steps Proposed step size: 0.0000787927 New energy: -10089.8740292285 LBFGS step = 0.000078793 Function value and RMS = -10089.8740292285 0.0002824670 after 2377 LBFGS steps Proposed step size: 0.0001246192 New energy: -10089.8740294063 LBFGS step = 0.000124619 Function value and RMS = -10089.8740294063 0.0002769510 after 2378 LBFGS steps Proposed step size: 0.0006873557 New energy: -10089.8740299251 LBFGS step = 0.000687356 Function value and RMS = -10089.8740299251 0.0003809751 after 2379 LBFGS steps Proposed step size: 0.0013195162 New energy: -10089.8740302492 LBFGS step = 0.001319516 Function value and RMS = -10089.8740302492 0.0007732538 after 2380 LBFGS steps Proposed step size: 0.0008732651 New energy: -10089.8740308341 LBFGS step = 0.000873265 Function value and RMS = -10089.8740308341 0.0003520861 after 2381 LBFGS steps Proposed step size: 0.0006156186 New energy: -10089.8740311600 LBFGS step = 0.000615619 Function value and RMS = -10089.8740311600 0.0002739703 after 2382 LBFGS steps Proposed step size: 0.0007746021 New energy: -10089.8740314934 LBFGS step = 0.000774602 Function value and RMS = -10089.8740314934 0.0003358274 after 2383 LBFGS steps Proposed step size: 0.0012199723 New energy: -10089.8740320178 LBFGS step = 0.001219972 Function value and RMS = -10089.8740320178 0.0005122551 after 2384 LBFGS steps Proposed step size: 0.0013909779 New energy: -10089.8740325468 LBFGS step = 0.001390978 Function value and RMS = -10089.8740325468 0.0004422770 after 2385 LBFGS steps Proposed step size: 0.0003666143 New energy: -10089.8740331521 LBFGS step = 0.000366614 Function value and RMS = -10089.8740331521 0.0003159500 after 2386 LBFGS steps Proposed step size: 0.0005022209 New energy: -10089.8740336057 LBFGS step = 0.000502221 Function value and RMS = -10089.8740336057 0.0003866647 after 2387 LBFGS steps Proposed step size: 0.0005259450 New energy: -10089.8740339112 LBFGS step = 0.000525945 Function value and RMS = -10089.8740339112 0.0004237773 after 2388 LBFGS steps Proposed step size: 0.0010291092 New energy: -10089.8740344252 LBFGS step = 0.001029109 Function value and RMS = -10089.8740344252 0.0003691051 after 2389 LBFGS steps Proposed step size: 0.0019660634 New energy: -10089.8740347438 LBFGS step = 0.001966063 Function value and RMS = -10089.8740347438 0.0008362564 after 2390 LBFGS steps Proposed step size: 0.0002741502 New energy: -10089.8740352876 LBFGS step = 0.000274150 Function value and RMS = -10089.8740352876 0.0003318514 after 2391 LBFGS steps Proposed step size: 0.0001317168 New energy: -10089.8740356388 LBFGS step = 0.000131717 Function value and RMS = -10089.8740356388 0.0003077667 after 2392 LBFGS steps Proposed step size: 0.0006931965 New energy: -10089.8740360634 LBFGS step = 0.000693196 Function value and RMS = -10089.8740360634 0.0003935128 after 2393 LBFGS steps Proposed step size: 0.0010420777 New energy: -10089.8740366176 LBFGS step = 0.001042078 Function value and RMS = -10089.8740366176 0.0004612153 after 2394 LBFGS steps Proposed step size: 0.0020744926 New energy: -10089.8740369361 LBFGS step = 0.002074493 Function value and RMS = -10089.8740369361 0.0006456302 after 2395 LBFGS steps Proposed step size: 0.0000218783 New energy: -10089.8740373896 LBFGS step = 0.000021878 Function value and RMS = -10089.8740373896 0.0002638364 after 2396 LBFGS steps Proposed step size: 0.0001163755 New energy: -10089.8740376681 LBFGS step = 0.000116375 Function value and RMS = -10089.8740376681 0.0002970819 after 2397 LBFGS steps Proposed step size: 0.0005008847 New energy: -10089.8740380630 LBFGS step = 0.000500885 Function value and RMS = -10089.8740380630 0.0003657481 after 2398 LBFGS steps Proposed step size: 0.0013094369 New energy: -10089.8740383023 LBFGS step = 0.001309437 Function value and RMS = -10089.8740383023 0.0009291737 after 2399 LBFGS steps Proposed step size: 0.0005540759 New energy: -10089.8740388574 LBFGS step = 0.000554076 Function value and RMS = -10089.8740388574 0.0003440575 after 2400 LBFGS steps Proposed step size: 0.0004743907 New energy: -10089.8740391694 LBFGS step = 0.000474391 Function value and RMS = -10089.8740391694 0.0002611228 after 2401 LBFGS steps Proposed step size: 0.0007719233 New energy: -10089.8740396108 LBFGS step = 0.000771923 Function value and RMS = -10089.8740396108 0.0003406567 after 2402 LBFGS steps Proposed step size: 0.0010154978 New energy: -10089.8740400355 LBFGS step = 0.001015498 Function value and RMS = -10089.8740400355 0.0003897858 after 2403 LBFGS steps Proposed step size: 0.0023183526 New energy: -10089.8740397943 LBFGS step = 0.002318353 Function value and RMS = -10089.8740397943 0.0012612976 after 2404 LBFGS steps Proposed step size: 0.0005795010 New energy: -10089.8740409026 LBFGS step = 0.000579501 Function value and RMS = -10089.8740409026 0.0002749239 after 2405 LBFGS steps Proposed step size: 0.0001068799 New energy: -10089.8740410404 LBFGS step = 0.000106880 Function value and RMS = -10089.8740410404 0.0002307117 after 2406 LBFGS steps Proposed step size: 0.0002837540 New energy: -10089.8740413440 LBFGS step = 0.000283754 Function value and RMS = -10089.8740413440 0.0003233870 after 2407 LBFGS steps Proposed step size: 0.0008272097 New energy: -10089.8740417985 LBFGS step = 0.000827210 Function value and RMS = -10089.8740417985 0.0004762624 after 2408 LBFGS steps Proposed step size: 0.0017251866 New energy: -10089.8740423210 LBFGS step = 0.001725187 Function value and RMS = -10089.8740423210 0.0004917434 after 2409 LBFGS steps Proposed step size: 0.0006749789 New energy: -10089.8740428360 LBFGS step = 0.000674979 Function value and RMS = -10089.8740428360 0.0002844090 after 2410 LBFGS steps Proposed step size: 0.0009398864 New energy: -10089.8740432244 LBFGS step = 0.000939886 Function value and RMS = -10089.8740432244 0.0003530137 after 2411 LBFGS steps Proposed step size: 0.0007209138 New energy: -10089.8740435876 LBFGS step = 0.000720914 Function value and RMS = -10089.8740435876 0.0004441507 after 2412 LBFGS steps Proposed step size: 0.0014092810 New energy: -10089.8740440700 LBFGS step = 0.001409281 Function value and RMS = -10089.8740440700 0.0004168026 after 2413 LBFGS steps Proposed step size: 0.0006638946 New energy: -10089.8740446037 LBFGS step = 0.000663895 Function value and RMS = -10089.8740446037 0.0004141381 after 2414 LBFGS steps Proposed step size: 0.0004017886 New energy: -10089.8740450144 LBFGS step = 0.000401789 Function value and RMS = -10089.8740450144 0.0003627108 after 2415 LBFGS steps Proposed step size: 0.0004895547 New energy: -10089.8740454186 LBFGS step = 0.000489555 Function value and RMS = -10089.8740454186 0.0003909850 after 2416 LBFGS steps Proposed step size: 0.0012686666 New energy: -10089.8740458908 LBFGS step = 0.001268667 Function value and RMS = -10089.8740458908 0.0005629471 after 2417 LBFGS steps Proposed step size: 0.0011207301 New energy: -10089.8740463890 LBFGS step = 0.001120730 Function value and RMS = -10089.8740463890 0.0003449067 after 2418 LBFGS steps Proposed step size: 0.0007794096 New energy: -10089.8740468686 LBFGS step = 0.000779410 Function value and RMS = -10089.8740468686 0.0003185666 after 2419 LBFGS steps Proposed step size: 0.0011141251 New energy: -10089.8740473399 LBFGS step = 0.001114125 Function value and RMS = -10089.8740473399 0.0004455400 after 2420 LBFGS steps Proposed step size: 0.0012417148 New energy: -10089.8740477469 LBFGS step = 0.001241715 Function value and RMS = -10089.8740477469 0.0005508250 after 2421 LBFGS steps Proposed step size: 0.0002678229 New energy: -10089.8740480533 LBFGS step = 0.000267823 Function value and RMS = -10089.8740480533 0.0003381709 after 2422 LBFGS steps Proposed step size: 0.0004608934 New energy: -10089.8740486875 LBFGS step = 0.000460893 Function value and RMS = -10089.8740486875 0.0003467842 after 2423 LBFGS steps Proposed step size: 0.0006154661 New energy: -10089.8740490275 LBFGS step = 0.000615466 Function value and RMS = -10089.8740490275 0.0004338510 after 2424 LBFGS steps Proposed step size: 0.0016271458 New energy: -10089.8740496617 LBFGS step = 0.001627146 Function value and RMS = -10089.8740496617 0.0004029601 after 2425 LBFGS steps Proposed step size: 0.0016937817 New energy: -10089.8740500864 LBFGS step = 0.001693782 Function value and RMS = -10089.8740500864 0.0007254453 after 2426 LBFGS steps Proposed step size: 0.0005330018 New energy: -10089.8740505995 LBFGS step = 0.000533002 Function value and RMS = -10089.8740505995 0.0003396789 after 2427 LBFGS steps Proposed step size: 0.0003700659 New energy: -10089.8740509292 LBFGS step = 0.000370066 Function value and RMS = -10089.8740509292 0.0002992093 after 2428 LBFGS steps Proposed step size: 0.0005487555 New energy: -10089.8740513455 LBFGS step = 0.000548756 Function value and RMS = -10089.8740513455 0.0003465790 after 2429 LBFGS steps Proposed step size: 0.0012731457 New energy: -10089.8740517609 LBFGS step = 0.001273146 Function value and RMS = -10089.8740517609 0.0007484412 after 2430 LBFGS steps Proposed step size: 0.0008987671 New energy: -10089.8740523681 LBFGS step = 0.000898767 Function value and RMS = -10089.8740523681 0.0003343018 after 2431 LBFGS steps Proposed step size: 0.0004331107 New energy: -10089.8740527621 LBFGS step = 0.000433111 Function value and RMS = -10089.8740527621 0.0002835379 after 2432 LBFGS steps Proposed step size: 0.0007865470 New energy: -10089.8740532538 LBFGS step = 0.000786547 Function value and RMS = -10089.8740532538 0.0003897833 after 2433 LBFGS steps Proposed step size: 0.0012712391 New energy: -10089.8740536654 LBFGS step = 0.001271239 Function value and RMS = -10089.8740536654 0.0007219822 after 2434 LBFGS steps Proposed step size: 0.0006409441 New energy: -10089.8740541721 LBFGS step = 0.000640944 Function value and RMS = -10089.8740541721 0.0004061883 after 2435 LBFGS steps Proposed step size: 0.0008914130 New energy: -10089.8740547067 LBFGS step = 0.000891413 Function value and RMS = -10089.8740547067 0.0003069225 after 2436 LBFGS steps Proposed step size: 0.0007005465 New energy: -10089.8740551434 LBFGS step = 0.000700547 Function value and RMS = -10089.8740551434 0.0003740070 after 2437 LBFGS steps Proposed step size: 0.0016357011 New energy: -10089.8740555868 LBFGS step = 0.001635701 Function value and RMS = -10089.8740555868 0.0007331867 after 2438 LBFGS steps Proposed step size: 0.0005522634 New energy: -10089.8740561148 LBFGS step = 0.000552263 Function value and RMS = -10089.8740561148 0.0003589858 after 2439 LBFGS steps Proposed step size: 0.0004249650 New energy: -10089.8740565153 LBFGS step = 0.000424965 Function value and RMS = -10089.8740565153 0.0003355672 after 2440 LBFGS steps Proposed step size: 0.0007490043 New energy: -10089.8740570294 LBFGS step = 0.000749004 Function value and RMS = -10089.8740570294 0.0003898753 after 2441 LBFGS steps Proposed step size: 0.0014423131 New energy: -10089.8740574121 LBFGS step = 0.001442313 Function value and RMS = -10089.8740574121 0.0007250980 after 2442 LBFGS steps Proposed step size: 0.0012681580 New energy: -10089.8740581404 LBFGS step = 0.001268158 Function value and RMS = -10089.8740581404 0.0003786849 after 2443 LBFGS steps Proposed step size: 0.0007188404 New energy: -10089.8740586322 LBFGS step = 0.000718840 Function value and RMS = -10089.8740586322 0.0003043788 after 2444 LBFGS steps Proposed step size: 0.0009592107 New energy: -10089.8740592180 LBFGS step = 0.000959211 Function value and RMS = -10089.8740592180 0.0004567466 after 2445 LBFGS steps Proposed step size: 0.0010786659 New energy: -10089.8740595644 LBFGS step = 0.001078666 Function value and RMS = -10089.8740595644 0.0005380736 after 2446 LBFGS steps Proposed step size: 0.0004684500 New energy: -10089.8740600981 LBFGS step = 0.000468450 Function value and RMS = -10089.8740600981 0.0003745287 after 2447 LBFGS steps Proposed step size: 0.0011914968 New energy: -10089.8740607686 LBFGS step = 0.001191497 Function value and RMS = -10089.8740607686 0.0004069469 after 2448 LBFGS steps Proposed step size: 0.0007637479 New energy: -10089.8740611048 LBFGS step = 0.000763748 Function value and RMS = -10089.8740611048 0.0005194057 after 2449 LBFGS steps Proposed step size: 0.0004662942 New energy: -10089.8740614597 LBFGS step = 0.000466294 Function value and RMS = -10089.8740614597 0.0004062552 after 2450 LBFGS steps Proposed step size: 0.0018678407 New energy: -10089.8740623733 LBFGS step = 0.001867841 Function value and RMS = -10089.8740623733 0.0005266421 after 2451 LBFGS steps Proposed step size: 0.0008005174 New energy: -10089.8740626136 LBFGS step = 0.000800517 Function value and RMS = -10089.8740626136 0.0005877726 after 2452 LBFGS steps Proposed step size: 0.0000265265 New energy: -10089.8740629656 LBFGS step = 0.000026526 Function value and RMS = -10089.8740629656 0.0003875546 after 2453 LBFGS steps Proposed step size: 0.0007236548 New energy: -10089.8740636399 LBFGS step = 0.000723655 Function value and RMS = -10089.8740636399 0.0003214165 after 2454 LBFGS steps Proposed step size: 0.0007554590 New energy: -10089.8740641018 LBFGS step = 0.000755459 Function value and RMS = -10089.8740641018 0.0003640224 after 2455 LBFGS steps Proposed step size: 0.0021449954 New energy: -10089.8740644744 LBFGS step = 0.002144995 Function value and RMS = -10089.8740644744 0.0010902538 after 2456 LBFGS steps Proposed step size: 0.0010418005 New energy: -10089.8740653824 LBFGS step = 0.001041801 Function value and RMS = -10089.8740653824 0.0003275246 after 2457 LBFGS steps Proposed step size: 0.0001282407 New energy: -10089.8740656739 LBFGS step = 0.000128241 Function value and RMS = -10089.8740656739 0.0002521399 after 2458 LBFGS steps Proposed step size: 0.0005112533 New energy: -10089.8740660343 LBFGS step = 0.000511253 Function value and RMS = -10089.8740660343 0.0003206584 after 2459 LBFGS steps Proposed step size: 0.0009977923 New energy: -10089.8740665261 LBFGS step = 0.000997792 Function value and RMS = -10089.8740665261 0.0006455633 after 2460 LBFGS steps Proposed step size: 0.0009176909 New energy: -10089.8740670178 LBFGS step = 0.000917691 Function value and RMS = -10089.8740670178 0.0003708199 after 2461 LBFGS steps Proposed step size: 0.0008097061 New energy: -10089.8740675123 LBFGS step = 0.000809706 Function value and RMS = -10089.8740675123 0.0002845960 after 2462 LBFGS steps Proposed step size: 0.0009426451 New energy: -10089.8740677340 LBFGS step = 0.000942645 Function value and RMS = -10089.8740677340 0.0004384177 after 2463 LBFGS steps Proposed step size: 0.0007809574 New energy: -10089.8740682313 LBFGS step = 0.000780957 Function value and RMS = -10089.8740682313 0.0004095464 after 2464 LBFGS steps Proposed step size: 0.0007268171 New energy: -10089.8740686197 LBFGS step = 0.000726817 Function value and RMS = -10089.8740686197 0.0003455890 after 2465 LBFGS steps Proposed step size: 0.0013766989 New energy: -10089.8740690844 LBFGS step = 0.001376699 Function value and RMS = -10089.8740690844 0.0007510785 after 2466 LBFGS steps Proposed step size: 0.0000250822 New energy: -10089.8740695706 LBFGS step = 0.000025082 Function value and RMS = -10089.8740695706 0.0003097700 after 2467 LBFGS steps Proposed step size: 0.0000722015 New energy: -10089.8740698276 LBFGS step = 0.000072202 Function value and RMS = -10089.8740698276 0.0002890857 after 2468 LBFGS steps Proposed step size: 0.0007288519 New energy: -10089.8740702812 LBFGS step = 0.000728852 Function value and RMS = -10089.8740702812 0.0003673368 after 2469 LBFGS steps Proposed step size: 0.0012278964 New energy: -10089.8740706332 LBFGS step = 0.001227896 Function value and RMS = -10089.8740706332 0.0006894458 after 2470 LBFGS steps Proposed step size: 0.0007951363 New energy: -10089.8740710551 LBFGS step = 0.000795136 Function value and RMS = -10089.8740710551 0.0003448989 after 2471 LBFGS steps Proposed step size: 0.0008230893 New energy: -10089.8740714211 LBFGS step = 0.000823089 Function value and RMS = -10089.8740714211 0.0002658157 after 2472 LBFGS steps Proposed step size: 0.0007537334 New energy: -10089.8740717825 LBFGS step = 0.000753733 Function value and RMS = -10089.8740717825 0.0003417616 after 2473 LBFGS steps Proposed step size: 0.0011175239 New energy: -10089.8740722546 LBFGS step = 0.001117524 Function value and RMS = -10089.8740722546 0.0005279903 after 2474 LBFGS steps Proposed step size: 0.0010762803 New energy: -10089.8740726700 LBFGS step = 0.001076280 Function value and RMS = -10089.8740726700 0.0003763421 after 2475 LBFGS steps Proposed step size: 0.0001488390 New energy: -10089.8740730006 LBFGS step = 0.000148839 Function value and RMS = -10089.8740730006 0.0002744270 after 2476 LBFGS steps Proposed step size: 0.0002910509 New energy: -10089.8740734700 LBFGS step = 0.000291051 Function value and RMS = -10089.8740734700 0.0003844264 after 2477 LBFGS steps Proposed step size: 0.0005915676 New energy: -10089.8740737876 LBFGS step = 0.000591568 Function value and RMS = -10089.8740737876 0.0004100695 after 2478 LBFGS steps Proposed step size: 0.0010047271 New energy: -10089.8740742132 LBFGS step = 0.001004727 Function value and RMS = -10089.8740742132 0.0003430720 after 2479 LBFGS steps Proposed step size: 0.0016307299 New energy: -10089.8740745345 LBFGS step = 0.001630730 Function value and RMS = -10089.8740745345 0.0006582244 after 2480 LBFGS steps Proposed step size: 0.0004604340 New energy: -10089.8740748772 LBFGS step = 0.000460434 Function value and RMS = -10089.8740748772 0.0003113222 after 2481 LBFGS steps Proposed step size: 0.0000268030 New energy: -10089.8740751948 LBFGS step = 0.000026803 Function value and RMS = -10089.8740751948 0.0002878095 after 2482 LBFGS steps Proposed step size: 0.0003828320 New energy: -10089.8740756707 LBFGS step = 0.000382832 Function value and RMS = -10089.8740756707 0.0003405046 after 2483 LBFGS steps Proposed step size: 0.0008463151 New energy: -10089.8740759119 LBFGS step = 0.000846315 Function value and RMS = -10089.8740759119 0.0006568300 after 2484 LBFGS steps Proposed step size: 0.0004800454 New energy: -10089.8740762658 LBFGS step = 0.000480045 Function value and RMS = -10089.8740762658 0.0003441799 after 2485 LBFGS steps Proposed step size: 0.0008318984 New energy: -10089.8740766663 LBFGS step = 0.000831898 Function value and RMS = -10089.8740766663 0.0002729699 after 2486 LBFGS steps Proposed step size: 0.0007927737 New energy: -10089.8740770277 LBFGS step = 0.000792774 Function value and RMS = -10089.8740770277 0.0003386174 after 2487 LBFGS steps Proposed step size: 0.0011976009 New energy: -10089.8740774943 LBFGS step = 0.001197601 Function value and RMS = -10089.8740774943 0.0005275090 after 2488 LBFGS steps Proposed step size: 0.0012743014 New energy: -10089.8740779478 LBFGS step = 0.001274301 Function value and RMS = -10089.8740779478 0.0004061866 after 2489 LBFGS steps Proposed step size: 0.0000387412 New energy: -10089.8740783110 LBFGS step = 0.000038741 Function value and RMS = -10089.8740783110 0.0002648939 after 2490 LBFGS steps Proposed step size: 0.0001105307 New energy: -10089.8740788801 LBFGS step = 0.000110531 Function value and RMS = -10089.8740788801 0.0003565772 after 2491 LBFGS steps Proposed step size: 0.0005673546 New energy: -10089.8740791436 LBFGS step = 0.000567355 Function value and RMS = -10089.8740791436 0.0004918957 after 2492 LBFGS steps Proposed step size: 0.0006296887 New energy: -10089.8740795217 LBFGS step = 0.000629689 Function value and RMS = -10089.8740795217 0.0003430263 after 2493 LBFGS steps Proposed step size: 0.0015282667 New energy: -10089.8740800042 LBFGS step = 0.001528267 Function value and RMS = -10089.8740800042 0.0003320084 after 2494 LBFGS steps Proposed step size: 0.0008206869 New energy: -10089.8740802072 LBFGS step = 0.000820687 Function value and RMS = -10089.8740802072 0.0004402711 after 2495 LBFGS steps Proposed step size: 0.0004321033 New energy: -10089.8740805443 LBFGS step = 0.000432103 Function value and RMS = -10089.8740805443 0.0003841305 after 2496 LBFGS steps Proposed step size: 0.0014597483 New energy: -10089.8740811339 LBFGS step = 0.001459748 Function value and RMS = -10089.8740811339 0.0007203056 after 2497 LBFGS steps Proposed step size: 0.0004506066 New energy: -10089.8740816507 LBFGS step = 0.000450607 Function value and RMS = -10089.8740816507 0.0004388359 after 2498 LBFGS steps Proposed step size: 0.0001181505 New energy: -10089.8740819357 LBFGS step = 0.000118151 Function value and RMS = -10089.8740819357 0.0003222339 after 2499 LBFGS steps Proposed step size: 0.0005571163 New energy: -10089.8740825336 LBFGS step = 0.000557116 Function value and RMS = -10089.8740825336 0.0002735765 after 2500 LBFGS steps Proposed step size: 0.0013948283 New energy: -10089.8740829490 LBFGS step = 0.001394828 Function value and RMS = -10089.8740829490 0.0006812162 after 2501 LBFGS steps Proposed step size: 0.0007653452 New energy: -10089.8740833215 LBFGS step = 0.000765345 Function value and RMS = -10089.8740833215 0.0003742666 after 2502 LBFGS steps Proposed step size: 0.0012350019 New energy: -10089.8740837714 LBFGS step = 0.001235002 Function value and RMS = -10089.8740837714 0.0002895956 after 2503 LBFGS steps Proposed step size: 0.0009283686 New energy: -10089.8740841066 LBFGS step = 0.000928369 Function value and RMS = -10089.8740841066 0.0003386162 after 2504 LBFGS steps Proposed step size: 0.0013834764 New energy: -10089.8740845313 LBFGS step = 0.001383476 Function value and RMS = -10089.8740845313 0.0007217492 after 2505 LBFGS steps Proposed step size: 0.0005143282 New energy: -10089.8740850827 LBFGS step = 0.000514328 Function value and RMS = -10089.8740850827 0.0003110099 after 2506 LBFGS steps Proposed step size: 0.0001335082 New energy: -10089.8740852661 LBFGS step = 0.000133508 Function value and RMS = -10089.8740852661 0.0002491820 after 2507 LBFGS steps Proposed step size: 0.0001187893 New energy: -10089.8740856247 LBFGS step = 0.000118789 Function value and RMS = -10089.8740856247 0.0003171190 after 2508 LBFGS steps Proposed step size: 0.0008732722 New energy: -10089.8740858575 LBFGS step = 0.000873272 Function value and RMS = -10089.8740858575 0.0006407055 after 2509 LBFGS steps Proposed step size: 0.0004676192 New energy: -10089.8740862580 LBFGS step = 0.000467619 Function value and RMS = -10089.8740862580 0.0003355841 after 2510 LBFGS steps Proposed step size: 0.0010065523 New energy: -10089.8740866240 LBFGS step = 0.001006552 Function value and RMS = -10089.8740866240 0.0002690443 after 2511 LBFGS steps Proposed step size: 0.0008075078 New energy: -10089.8740868494 LBFGS step = 0.000807508 Function value and RMS = -10089.8740868494 0.0003288930 after 2512 LBFGS steps Proposed step size: 0.0013279973 New energy: -10089.8740874864 LBFGS step = 0.001327997 Function value and RMS = -10089.8740874864 0.0004476031 after 2513 LBFGS steps Proposed step size: 0.0023919148 New energy: -10089.8740874380 LBFGS step = 0.002391915 Function value and RMS = -10089.8740874380 0.0010112947 after 2514 LBFGS steps Proposed step size: 0.0007964201 New energy: -10089.8740882818 LBFGS step = 0.000796420 Function value and RMS = -10089.8740882818 0.0002805357 after 2515 LBFGS steps Proposed step size: 0.0002565946 New energy: -10089.8740885044 LBFGS step = 0.000256595 Function value and RMS = -10089.8740885044 0.0002449865 after 2516 LBFGS steps Proposed step size: 0.0002258865 New energy: -10089.8740888443 LBFGS step = 0.000225886 Function value and RMS = -10089.8740888443 0.0003237649 after 2517 LBFGS steps Proposed step size: 0.0009520671 New energy: -10089.8740893342 LBFGS step = 0.000952067 Function value and RMS = -10089.8740893342 0.0004834939 after 2518 LBFGS steps Proposed step size: 0.0018819724 New energy: -10089.8740897048 LBFGS step = 0.001881972 Function value and RMS = -10089.8740897048 0.0004069990 after 2519 LBFGS steps Proposed step size: 0.0007560888 New energy: -10089.8740900718 LBFGS step = 0.000756089 Function value and RMS = -10089.8740900718 0.0002722479 after 2520 LBFGS steps Proposed step size: 0.0012142479 New energy: -10089.8740906157 LBFGS step = 0.001214248 Function value and RMS = -10089.8740906157 0.0003736248 after 2521 LBFGS steps Proposed step size: 0.0007912726 New energy: -10089.8740908774 LBFGS step = 0.000791273 Function value and RMS = -10089.8740908774 0.0004582449 after 2522 LBFGS steps Proposed step size: 0.0010404639 New energy: -10089.8740915181 LBFGS step = 0.001040464 Function value and RMS = -10089.8740915181 0.0003749428 after 2523 LBFGS steps Proposed step size: 0.0015075097 New energy: -10089.8740916615 LBFGS step = 0.001507510 Function value and RMS = -10089.8740916615 0.0010070991 after 2524 LBFGS steps Proposed step size: 0.0000384936 New energy: -10089.8740924168 LBFGS step = 0.000038494 Function value and RMS = -10089.8740924168 0.0003298481 after 2525 LBFGS steps Proposed step size: 0.0000580764 New energy: -10089.8740926646 LBFGS step = 0.000058076 Function value and RMS = -10089.8740926646 0.0002662754 after 2526 LBFGS steps Proposed step size: 0.0007552811 New energy: -10089.8740930604 LBFGS step = 0.000755281 Function value and RMS = -10089.8740930604 0.0003260800 after 2527 LBFGS steps Proposed step size: 0.0013147426 New energy: -10089.8740935950 LBFGS step = 0.001314743 Function value and RMS = -10089.8740935950 0.0004452642 after 2528 LBFGS steps Proposed step size: 0.0025184004 New energy: -10089.8740940802 LBFGS step = 0.002518400 Function value and RMS = -10089.8740940802 0.0005392895 after 2529 LBFGS steps Proposed step size: 0.0003618400 New energy: -10089.8740944890 LBFGS step = 0.000361840 Function value and RMS = -10089.8740944890 0.0002884292 after 2530 LBFGS steps Proposed step size: 0.0003494491 New energy: -10089.8740949510 LBFGS step = 0.000349449 Function value and RMS = -10089.8740949510 0.0003439550 after 2531 LBFGS steps Proposed step size: 0.0006188844 New energy: -10089.8740954492 LBFGS step = 0.000618884 Function value and RMS = -10089.8740954492 0.0004224148 after 2532 LBFGS steps Proposed step size: 0.0017909152 New energy: -10089.8740956942 LBFGS step = 0.001790915 Function value and RMS = -10089.8740956942 0.0008472836 after 2533 LBFGS steps Proposed step size: 0.0003180994 New energy: -10089.8740963107 LBFGS step = 0.000318099 Function value and RMS = -10089.8740963107 0.0003037168 after 2534 LBFGS steps Proposed step size: 0.0003432335 New energy: -10089.8740965938 LBFGS step = 0.000343234 Function value and RMS = -10089.8740965938 0.0002844893 after 2535 LBFGS steps Proposed step size: 0.0007717420 New energy: -10089.8740969412 LBFGS step = 0.000771742 Function value and RMS = -10089.8740969412 0.0003461524 after 2536 LBFGS steps Proposed step size: 0.0015751666 New energy: -10089.8740975009 LBFGS step = 0.001575167 Function value and RMS = -10089.8740975009 0.0007191001 after 2537 LBFGS steps Proposed step size: 0.0010535208 New energy: -10089.8740980681 LBFGS step = 0.001053521 Function value and RMS = -10089.8740980681 0.0003480307 after 2538 LBFGS steps Proposed step size: 0.0005355683 New energy: -10089.8740984658 LBFGS step = 0.000535568 Function value and RMS = -10089.8740984658 0.0002672392 after 2539 LBFGS steps Proposed step size: 0.0006200745 New energy: -10089.8740987806 LBFGS step = 0.000620074 Function value and RMS = -10089.8740987806 0.0003454970 after 2540 LBFGS steps Proposed step size: 0.0009763488 New energy: -10089.8740991410 LBFGS step = 0.000976349 Function value and RMS = -10089.8740991410 0.0006368452 after 2541 LBFGS steps Proposed step size: 0.0004738587 New energy: -10089.8740995890 LBFGS step = 0.000473859 Function value and RMS = -10089.8740995890 0.0003612799 after 2542 LBFGS steps Proposed step size: 0.0006966538 New energy: -10089.8741001459 LBFGS step = 0.000696654 Function value and RMS = -10089.8741001459 0.0003010054 after 2543 LBFGS steps Proposed step size: 0.0006832572 New energy: -10089.8741004700 LBFGS step = 0.000683257 Function value and RMS = -10089.8741004700 0.0003562577 after 2544 LBFGS steps Proposed step size: 0.0016312802 New energy: -10089.8741008611 LBFGS step = 0.001631280 Function value and RMS = -10089.8741008611 0.0007400856 after 2545 LBFGS steps Proposed step size: 0.0006084477 New energy: -10089.8741014088 LBFGS step = 0.000608448 Function value and RMS = -10089.8741014088 0.0003416389 after 2546 LBFGS steps Proposed step size: 0.0003898375 New energy: -10089.8741018018 LBFGS step = 0.000389837 Function value and RMS = -10089.8741018018 0.0003035331 after 2547 LBFGS steps Proposed step size: 0.0006647920 New energy: -10089.8741021501 LBFGS step = 0.000664792 Function value and RMS = -10089.8741021501 0.0003687022 after 2548 LBFGS steps Proposed step size: 0.0014453846 New energy: -10089.8741026185 LBFGS step = 0.001445385 Function value and RMS = -10089.8741026185 0.0007837390 after 2549 LBFGS steps Proposed step size: 0.0007611545 New energy: -10089.8741032556 LBFGS step = 0.000761155 Function value and RMS = -10089.8741032556 0.0004002809 after 2550 LBFGS steps Proposed step size: 0.0008503274 New energy: -10089.8741037911 LBFGS step = 0.000850327 Function value and RMS = -10089.8741037911 0.0003217843 after 2551 LBFGS steps Proposed step size: 0.0009118676 New energy: -10089.8741042065 LBFGS step = 0.000911868 Function value and RMS = -10089.8741042065 0.0003728466 after 2552 LBFGS steps Proposed step size: 0.0016352226 New energy: -10089.8741046973 LBFGS step = 0.001635223 Function value and RMS = -10089.8741046973 0.0007791443 after 2553 LBFGS steps Proposed step size: 0.0011416141 New energy: -10089.8741053622 LBFGS step = 0.001141614 Function value and RMS = -10089.8741053622 0.0003898139 after 2554 LBFGS steps Proposed step size: 0.0005551027 New energy: -10089.8741059033 LBFGS step = 0.000555103 Function value and RMS = -10089.8741059033 0.0003044883 after 2555 LBFGS steps Proposed step size: 0.0007468177 New energy: -10089.8741063764 LBFGS step = 0.000746818 Function value and RMS = -10089.8741063764 0.0003857691 after 2556 LBFGS steps Proposed step size: 0.0013969812 New energy: -10089.8741066968 LBFGS step = 0.001396981 Function value and RMS = -10089.8741066968 0.0008064560 after 2557 LBFGS steps Proposed step size: 0.0004208109 New energy: -10089.8741073059 LBFGS step = 0.000420811 Function value and RMS = -10089.8741073059 0.0003915528 after 2558 LBFGS steps Proposed step size: 0.0007441156 New energy: -10089.8741077585 LBFGS step = 0.000744116 Function value and RMS = -10089.8741077585 0.0003055983 after 2559 LBFGS steps Proposed step size: 0.0007997746 New energy: -10089.8741081823 LBFGS step = 0.000799775 Function value and RMS = -10089.8741081823 0.0003515132 after 2560 LBFGS steps Proposed step size: 0.0015093184 New energy: -10089.8741088454 LBFGS step = 0.001509318 Function value and RMS = -10089.8741088454 0.0004776501 after 2561 LBFGS steps Proposed step size: 0.0029082222 New energy: -10089.8741089962 LBFGS step = 0.002908222 Function value and RMS = -10089.8741089962 0.0009570835 after 2562 LBFGS steps Proposed step size: 0.0005870393 New energy: -10089.8741098698 LBFGS step = 0.000587039 Function value and RMS = -10089.8741098698 0.0003000724 after 2563 LBFGS steps Proposed step size: 0.0001310791 New energy: -10089.8741101539 LBFGS step = 0.000131079 Function value and RMS = -10089.8741101539 0.0002859510 after 2564 LBFGS steps Proposed step size: 0.0004586963 New energy: -10089.8741105990 LBFGS step = 0.000458696 Function value and RMS = -10089.8741105990 0.0003781604 after 2565 LBFGS steps Proposed step size: 0.0014277558 New energy: -10089.8741110275 LBFGS step = 0.001427756 Function value and RMS = -10089.8741110275 0.0008272473 after 2566 LBFGS steps Proposed step size: 0.0011044204 New energy: -10089.8741116934 LBFGS step = 0.001104420 Function value and RMS = -10089.8741116934 0.0003718730 after 2567 LBFGS steps Proposed step size: 0.0009531630 New energy: -10089.8741120668 LBFGS step = 0.000953163 Function value and RMS = -10089.8741120668 0.0002825269 after 2568 LBFGS steps Proposed step size: 0.0010688600 New energy: -10089.8741123993 LBFGS step = 0.001068860 Function value and RMS = -10089.8741123993 0.0003424479 after 2569 LBFGS steps Proposed step size: 0.0014386005 New energy: -10089.8741128594 LBFGS step = 0.001438600 Function value and RMS = -10089.8741128594 0.0005707217 after 2570 LBFGS steps Proposed step size: 0.0011284210 New energy: -10089.8741134405 LBFGS step = 0.001128421 Function value and RMS = -10089.8741134405 0.0003936688 after 2571 LBFGS steps Proposed step size: 0.0004421109 New energy: -10089.8741138866 LBFGS step = 0.000442111 Function value and RMS = -10089.8741138866 0.0003177424 after 2572 LBFGS steps Proposed step size: 0.0006963794 New energy: -10089.8741144687 LBFGS step = 0.000696379 Function value and RMS = -10089.8741144687 0.0005647433 after 2573 LBFGS steps Proposed step size: 0.0004878346 New energy: -10089.8741148915 LBFGS step = 0.000487835 Function value and RMS = -10089.8741148915 0.0004139541 after 2574 LBFGS steps Proposed step size: 0.0006966162 New energy: -10089.8741153460 LBFGS step = 0.000696616 Function value and RMS = -10089.8741153460 0.0003748691 after 2575 LBFGS steps Proposed step size: 0.0017574812 New energy: -10089.8741159840 LBFGS step = 0.001757481 Function value and RMS = -10089.8741159840 0.0004504686 after 2576 LBFGS steps Proposed step size: 0.0018320637 New energy: -10089.8741162084 LBFGS step = 0.001832064 Function value and RMS = -10089.8741162084 0.0007839892 after 2577 LBFGS steps Proposed step size: 0.0000740926 New energy: -10089.8741166759 LBFGS step = 0.000074093 Function value and RMS = -10089.8741166759 0.0003825342 after 2578 LBFGS steps Proposed step size: 0.0003398597 New energy: -10089.8741171388 LBFGS step = 0.000339860 Function value and RMS = -10089.8741171388 0.0003163813 after 2579 LBFGS steps Proposed step size: 0.0006071185 New energy: -10089.8741175402 LBFGS step = 0.000607119 Function value and RMS = -10089.8741175402 0.0003796104 after 2580 LBFGS steps Proposed step size: 0.0011735165 New energy: -10089.8741182210 LBFGS step = 0.001173517 Function value and RMS = -10089.8741182210 0.0004005331 after 2581 LBFGS steps Proposed step size: 0.0034874297 New energy: -10089.8741168473 LBFGS step = 0.003487430 Function value and RMS = -10089.8741168473 0.0020221406 after 2582 LBFGS steps Proposed step size: 0.0009445345 New energy: -10089.8741192156 LBFGS step = 0.000944534 Function value and RMS = -10089.8741192156 0.0003340634 after 2583 LBFGS steps Proposed step size: 0.0001179570 New energy: -10089.8741194522 LBFGS step = 0.000117957 Function value and RMS = -10089.8741194522 0.0002506846 after 2584 LBFGS steps Proposed step size: 0.0009632977 New energy: -10089.8741199700 LBFGS step = 0.000963298 Function value and RMS = -10089.8741199700 0.0002995126 after 2585 LBFGS steps Proposed step size: 0.0010993568 New energy: -10089.8741204245 LBFGS step = 0.001099357 Function value and RMS = -10089.8741204245 0.0004765473 after 2586 LBFGS steps Proposed step size: 0.0020117713 New energy: -10089.8741209544 LBFGS step = 0.002011771 Function value and RMS = -10089.8741209544 0.0004208053 after 2587 LBFGS steps Proposed step size: 0.0003985732 New energy: -10089.8741214508 LBFGS step = 0.000398573 Function value and RMS = -10089.8741214508 0.0002916957 after 2588 LBFGS steps Proposed step size: 0.0007029958 New energy: -10089.8741220571 LBFGS step = 0.000702996 Function value and RMS = -10089.8741220571 0.0003928790 after 2589 LBFGS steps Proposed step size: 0.0009906597 New energy: -10089.8741224930 LBFGS step = 0.000990660 Function value and RMS = -10089.8741224930 0.0005973001 after 2590 LBFGS steps Proposed step size: 0.0012212505 New energy: -10089.8741231021 LBFGS step = 0.001221250 Function value and RMS = -10089.8741231021 0.0004134691 after 2591 LBFGS steps Proposed step size: 0.0017419432 New energy: -10089.8741237689 LBFGS step = 0.001741943 Function value and RMS = -10089.8741237689 0.0003970601 after 2592 LBFGS steps Proposed step size: 0.0014313852 New energy: -10089.8741240930 LBFGS step = 0.001431385 Function value and RMS = -10089.8741240930 0.0004972270 after 2593 LBFGS steps Proposed step size: 0.0004366509 New energy: -10089.8741245344 LBFGS step = 0.000436651 Function value and RMS = -10089.8741245344 0.0003877462 after 2594 LBFGS steps Proposed step size: 0.0014156966 New energy: -10089.8741253419 LBFGS step = 0.001415697 Function value and RMS = -10089.8741253419 0.0004176283 after 2595 LBFGS steps Proposed step size: 0.0010245077 New energy: -10089.8741256734 LBFGS step = 0.001024508 Function value and RMS = -10089.8741256734 0.0006246303 after 2596 LBFGS steps Proposed step size: 0.0002969214 New energy: -10089.8741259500 LBFGS step = 0.000296921 Function value and RMS = -10089.8741259500 0.0003874535 after 2597 LBFGS steps Proposed step size: 0.0009731075 New energy: -10089.8741266131 LBFGS step = 0.000973107 Function value and RMS = -10089.8741266131 0.0003163663 after 2598 LBFGS steps Proposed step size: 0.0007887939 New energy: -10089.8741269531 LBFGS step = 0.000788794 Function value and RMS = -10089.8741269531 0.0003657123 after 2599 LBFGS steps Proposed step size: 0.0018938794 New energy: -10089.8741273303 LBFGS step = 0.001893879 Function value and RMS = -10089.8741273303 0.0009298359 after 2600 LBFGS steps Proposed step size: 0.0008601331 New energy: -10089.8741281079 LBFGS step = 0.000860133 Function value and RMS = -10089.8741281079 0.0003665881 after 2601 LBFGS steps Proposed step size: 0.0003356644 New energy: -10089.8741285019 LBFGS step = 0.000335664 Function value and RMS = -10089.8741285019 0.0003011714 after 2602 LBFGS steps Proposed step size: 0.0007914053 New energy: -10089.8741290765 LBFGS step = 0.000791405 Function value and RMS = -10089.8741290765 0.0003825449 after 2603 LBFGS steps Proposed step size: 0.0013845412 New energy: -10089.8741296008 LBFGS step = 0.001384541 Function value and RMS = -10089.8741296008 0.0006527446 after 2604 LBFGS steps Proposed step size: 0.0014505765 New energy: -10089.8741303347 LBFGS step = 0.001450576 Function value and RMS = -10089.8741303347 0.0003618441 after 2605 LBFGS steps Proposed step size: 0.0008430825 New energy: -10089.8741308246 LBFGS step = 0.000843082 Function value and RMS = -10089.8741308246 0.0002932642 after 2606 LBFGS steps Proposed step size: 0.0012856906 New energy: -10089.8741313564 LBFGS step = 0.001285691 Function value and RMS = -10089.8741313564 0.0004974367 after 2607 LBFGS steps Proposed step size: 0.0009332258 New energy: -10089.8741317680 LBFGS step = 0.000933226 Function value and RMS = -10089.8741317680 0.0004662863 after 2608 LBFGS steps Proposed step size: 0.0007327938 New energy: -10089.8741323194 LBFGS step = 0.000732794 Function value and RMS = -10089.8741323194 0.0003838443 after 2609 LBFGS steps Proposed step size: 0.0018529010 New energy: -10089.8741328148 LBFGS step = 0.001852901 Function value and RMS = -10089.8741328148 0.0006433564 after 2610 LBFGS steps Proposed step size: 0.0007027383 New energy: -10089.8741333140 LBFGS step = 0.000702738 Function value and RMS = -10089.8741333140 0.0004301453 after 2611 LBFGS steps Proposed step size: 0.0003286248 New energy: -10089.8741336036 LBFGS step = 0.000328625 Function value and RMS = -10089.8741336036 0.0003813531 after 2612 LBFGS steps Proposed step size: 0.0019000759 New energy: -10089.8741345219 LBFGS step = 0.001900076 Function value and RMS = -10089.8741345219 0.0005363576 after 2613 LBFGS steps Proposed step size: 0.0016795152 New energy: -10089.8741348097 LBFGS step = 0.001679515 Function value and RMS = -10089.8741348097 0.0007908829 after 2614 LBFGS steps Proposed step size: 0.0000661019 New energy: -10089.8741352279 LBFGS step = 0.000066102 Function value and RMS = -10089.8741352279 0.0003802628 after 2615 LBFGS steps Proposed step size: 0.0004998033 New energy: -10089.8741356060 LBFGS step = 0.000499803 Function value and RMS = -10089.8741356060 0.0002826972 after 2616 LBFGS steps Proposed step size: 0.0010201376 New energy: -10089.8741360391 LBFGS step = 0.001020138 Function value and RMS = -10089.8741360391 0.0003947663 after 2617 LBFGS steps Proposed step size: 0.0015093759 New energy: -10089.8741367655 LBFGS step = 0.001509376 Function value and RMS = -10089.8741367655 0.0004243015 after 2618 LBFGS steps Proposed step size: 0.0038992765 New energy: -10089.8741354682 LBFGS step = 0.003899276 Function value and RMS = -10089.8741354682 0.0019788953 after 2619 LBFGS steps Proposed step size: 0.0011358964 New energy: -10089.8741377741 LBFGS step = 0.001135896 Function value and RMS = -10089.8741377741 0.0003405107 after 2620 LBFGS steps Proposed step size: 0.0000184149 New energy: -10089.8741380675 LBFGS step = 0.000018415 Function value and RMS = -10089.8741380675 0.0002587626 after 2621 LBFGS steps Proposed step size: 0.0007895307 New energy: -10089.8741386672 LBFGS step = 0.000789531 Function value and RMS = -10089.8741386672 0.0003414277 after 2622 LBFGS steps Proposed step size: 0.0012131386 New energy: -10089.8741392856 LBFGS step = 0.001213139 Function value and RMS = -10089.8741392856 0.0004658218 after 2623 LBFGS steps Proposed step size: 0.0030348294 New energy: -10089.8741397308 LBFGS step = 0.003034829 Function value and RMS = -10089.8741397308 0.0007039997 after 2624 LBFGS steps Proposed step size: 0.0001841869 New energy: -10089.8741403585 LBFGS step = 0.000184187 Function value and RMS = -10089.8741403585 0.0003197748 after 2625 LBFGS steps Proposed step size: 0.0002333301 New energy: -10089.8741407460 LBFGS step = 0.000233330 Function value and RMS = -10089.8741407460 0.0003495858 after 2626 LBFGS steps Proposed step size: 0.0008561658 New energy: -10089.8741412638 LBFGS step = 0.000856166 Function value and RMS = -10089.8741412638 0.0004393688 after 2627 LBFGS steps Proposed step size: 0.0020739336 New energy: -10089.8741415171 LBFGS step = 0.002073934 Function value and RMS = -10089.8741415171 0.0011160520 after 2628 LBFGS steps Proposed step size: 0.0006065856 New energy: -10089.8741424996 LBFGS step = 0.000606586 Function value and RMS = -10089.8741424996 0.0003812893 after 2629 LBFGS steps Proposed step size: 0.0005900222 New energy: -10089.8741428815 LBFGS step = 0.000590022 Function value and RMS = -10089.8741428815 0.0002976530 after 2630 LBFGS steps Proposed step size: 0.0011468646 New energy: -10089.8741433918 LBFGS step = 0.001146865 Function value and RMS = -10089.8741433918 0.0003886596 after 2631 LBFGS steps Proposed step size: 0.0016259617 New energy: -10089.8741440699 LBFGS step = 0.001625962 Function value and RMS = -10089.8741440699 0.0004866454 after 2632 LBFGS steps Proposed step size: 0.0031812808 New energy: -10089.8741442999 LBFGS step = 0.003181281 Function value and RMS = -10089.8741442999 0.0009620342 after 2633 LBFGS steps Proposed step size: 0.0005744215 New energy: -10089.8741450729 LBFGS step = 0.000574421 Function value and RMS = -10089.8741450729 0.0003070479 after 2634 LBFGS steps Proposed step size: 0.0002064122 New energy: -10089.8741453122 LBFGS step = 0.000206412 Function value and RMS = -10089.8741453122 0.0002974883 after 2635 LBFGS steps Proposed step size: 0.0003797102 New energy: -10089.8741457732 LBFGS step = 0.000379710 Function value and RMS = -10089.8741457732 0.0003952483 after 2636 LBFGS steps Proposed step size: 0.0013345265 New energy: -10089.8741462985 LBFGS step = 0.001334527 Function value and RMS = -10089.8741462985 0.0006206802 after 2637 LBFGS steps Proposed step size: 0.0021810823 New energy: -10089.8741469681 LBFGS step = 0.002181082 Function value and RMS = -10089.8741469681 0.0004347432 after 2638 LBFGS steps Proposed step size: 0.0011521677 New energy: -10089.8741475269 LBFGS step = 0.001152168 Function value and RMS = -10089.8741475269 0.0003193430 after 2639 LBFGS steps Proposed step size: 0.0020516627 New energy: -10089.8741480876 LBFGS step = 0.002051663 Function value and RMS = -10089.8741480876 0.0005157170 after 2640 LBFGS steps Proposed step size: 0.0009351083 New energy: -10089.8741485076 LBFGS step = 0.000935108 Function value and RMS = -10089.8741485076 0.0005407929 after 2641 LBFGS steps Proposed step size: 0.0004879579 New energy: -10089.8741489528 LBFGS step = 0.000487958 Function value and RMS = -10089.8741489528 0.0004167352 after 2642 LBFGS steps Proposed step size: 0.0011752593 New energy: -10089.8741496876 LBFGS step = 0.001175259 Function value and RMS = -10089.8741496876 0.0004852785 after 2643 LBFGS steps Proposed step size: 0.0008792599 New energy: -10089.8741501039 LBFGS step = 0.000879260 Function value and RMS = -10089.8741501039 0.0005762726 after 2644 LBFGS steps Proposed step size: 0.0004339918 New energy: -10089.8741504177 LBFGS step = 0.000433992 Function value and RMS = -10089.8741504177 0.0004415764 after 2645 LBFGS steps Proposed step size: 0.0023972915 New energy: -10089.8741514105 LBFGS step = 0.002397291 Function value and RMS = -10089.8741514105 0.0003828772 after 2646 LBFGS steps Proposed step size: 0.0010854347 New energy: -10089.8741517570 LBFGS step = 0.001085435 Function value and RMS = -10089.8741517570 0.0005332907 after 2647 LBFGS steps Proposed step size: 0.0007501291 New energy: -10089.8741522469 LBFGS step = 0.000750129 Function value and RMS = -10089.8741522469 0.0004465505 after 2648 LBFGS steps Proposed step size: 0.0023664325 New energy: -10089.8741530366 LBFGS step = 0.002366432 Function value and RMS = -10089.8741530366 0.0007774746 after 2649 LBFGS steps Proposed step size: 0.0005956580 New energy: -10089.8741535703 LBFGS step = 0.000595658 Function value and RMS = -10089.8741535703 0.0004846534 after 2650 LBFGS steps Proposed step size: 0.0002131976 New energy: -10089.8741538711 LBFGS step = 0.000213198 Function value and RMS = -10089.8741538711 0.0003513271 after 2651 LBFGS steps Proposed step size: 0.0005258993 New energy: -10089.8741547521 LBFGS step = 0.000525899 Function value and RMS = -10089.8741547521 0.0003269673 after 2652 LBFGS steps Proposed step size: 0.0015759444 New energy: -10089.8741550427 LBFGS step = 0.001575944 Function value and RMS = -10089.8741550427 0.0006438344 after 2653 LBFGS steps Proposed step size: 0.0011253783 New energy: -10089.8741555307 LBFGS step = 0.001125378 Function value and RMS = -10089.8741555307 0.0004230402 after 2654 LBFGS steps Proposed step size: 0.0022245019 New energy: -10089.8741562935 LBFGS step = 0.002224502 Function value and RMS = -10089.8741562935 0.0003346754 after 2655 LBFGS steps Proposed step size: 0.0013142648 New energy: -10089.8741567833 LBFGS step = 0.001314265 Function value and RMS = -10089.8741567833 0.0004506782 after 2656 LBFGS steps Proposed step size: 0.0016776699 New energy: -10089.8741573710 LBFGS step = 0.001677670 Function value and RMS = -10089.8741573710 0.0005077665 after 2657 LBFGS steps Proposed step size: 0.0005242176 New energy: -10089.8741580592 LBFGS step = 0.000524218 Function value and RMS = -10089.8741580592 0.0004195563 after 2658 LBFGS steps Proposed step size: 0.0003600539 New energy: -10089.8741586693 LBFGS step = 0.000360054 Function value and RMS = -10089.8741586693 0.0003889008 after 2659 LBFGS steps Proposed step size: 0.0004857733 New energy: -10089.8741590949 LBFGS step = 0.000485773 Function value and RMS = -10089.8741590949 0.0003916294 after 2660 LBFGS steps Proposed step size: 0.0012214053 New energy: -10089.8741595112 LBFGS step = 0.001221405 Function value and RMS = -10089.8741595112 0.0003909224 after 2661 LBFGS steps Proposed step size: 0.0022546796 New energy: -10089.8741600215 LBFGS step = 0.002254680 Function value and RMS = -10089.8741600215 0.0004268630 after 2662 LBFGS steps Proposed step size: 0.0012516509 New energy: -10089.8741604714 LBFGS step = 0.001251651 Function value and RMS = -10089.8741604714 0.0003412193 after 2663 LBFGS steps Proposed step size: 0.0010048698 New energy: -10089.8741609575 LBFGS step = 0.001004870 Function value and RMS = -10089.8741609575 0.0003620880 after 2664 LBFGS steps Proposed step size: 0.0008362526 New energy: -10089.8741613943 LBFGS step = 0.000836253 Function value and RMS = -10089.8741613943 0.0004971898 after 2665 LBFGS steps Proposed step size: 0.0003041301 New energy: -10089.8741619596 LBFGS step = 0.000304130 Function value and RMS = -10089.8741619596 0.0003712657 after 2666 LBFGS steps Proposed step size: 0.0005416887 New energy: -10089.8741625231 LBFGS step = 0.000541689 Function value and RMS = -10089.8741625231 0.0003756163 after 2667 LBFGS steps Proposed step size: 0.0008131635 New energy: -10089.8741629664 LBFGS step = 0.000813164 Function value and RMS = -10089.8741629664 0.0004038334 after 2668 LBFGS steps Proposed step size: 0.0012622609 New energy: -10089.8741633259 LBFGS step = 0.001262261 Function value and RMS = -10089.8741633259 0.0003661002 after 2669 LBFGS steps Proposed step size: 0.0016144585 New energy: -10089.8741638800 LBFGS step = 0.001614458 Function value and RMS = -10089.8741638800 0.0004388829 after 2670 LBFGS steps Proposed step size: 0.0006710228 New energy: -10089.8741642637 LBFGS step = 0.000671023 Function value and RMS = -10089.8741642637 0.0003296156 after 2671 LBFGS steps Proposed step size: 0.0004658140 New energy: -10089.8741647592 LBFGS step = 0.000465814 Function value and RMS = -10089.8741647592 0.0003406496 after 2672 LBFGS steps Proposed step size: 0.0007579356 New energy: -10089.8741651541 LBFGS step = 0.000757936 Function value and RMS = -10089.8741651541 0.0005545977 after 2673 LBFGS steps Proposed step size: 0.0004303730 New energy: -10089.8741655620 LBFGS step = 0.000430373 Function value and RMS = -10089.8741655620 0.0003382997 after 2674 LBFGS steps Proposed step size: 0.0007905438 New energy: -10089.8741659587 LBFGS step = 0.000790544 Function value and RMS = -10089.8741659587 0.0003236367 after 2675 LBFGS steps Proposed step size: 0.0011567971 New energy: -10089.8741664514 LBFGS step = 0.001156797 Function value and RMS = -10089.8741664514 0.0004040927 after 2676 LBFGS steps Proposed step size: 0.0020613845 New energy: -10089.8741668919 LBFGS step = 0.002061384 Function value and RMS = -10089.8741668919 0.0005268279 after 2677 LBFGS steps Proposed step size: 0.0007134895 New energy: -10089.8741673268 LBFGS step = 0.000713490 Function value and RMS = -10089.8741673268 0.0003328119 after 2678 LBFGS steps Proposed step size: 0.0004649310 New energy: -10089.8741675820 LBFGS step = 0.000464931 Function value and RMS = -10089.8741675820 0.0003291370 after 2679 LBFGS steps Proposed step size: 0.0005199247 New energy: -10089.8741681268 LBFGS step = 0.000519925 Function value and RMS = -10089.8741681268 0.0003856099 after 2680 LBFGS steps Proposed step size: 0.0015209810 New energy: -10089.8741685152 LBFGS step = 0.001520981 Function value and RMS = -10089.8741685152 0.0008667680 after 2681 LBFGS steps Proposed step size: 0.0005461328 New energy: -10089.8741692919 LBFGS step = 0.000546133 Function value and RMS = -10089.8741692919 0.0003770082 after 2682 LBFGS steps Proposed step size: 0.0005279009 New energy: -10089.8741697511 LBFGS step = 0.000527901 Function value and RMS = -10089.8741697511 0.0003156674 after 2683 LBFGS steps Proposed step size: 0.0010197276 New energy: -10089.8741701851 LBFGS step = 0.001019728 Function value and RMS = -10089.8741701851 0.0004041649 after 2684 LBFGS steps Proposed step size: 0.0018037279 New energy: -10089.8741707532 LBFGS step = 0.001803728 Function value and RMS = -10089.8741707532 0.0007554567 after 2685 LBFGS steps Proposed step size: 0.0015231148 New energy: -10089.8741715131 LBFGS step = 0.001523115 Function value and RMS = -10089.8741715131 0.0003849639 after 2686 LBFGS steps Proposed step size: 0.0007882258 New energy: -10089.8741718968 LBFGS step = 0.000788226 Function value and RMS = -10089.8741718968 0.0002912292 after 2687 LBFGS steps Proposed step size: 0.0009787644 New energy: -10089.8741723783 LBFGS step = 0.000978764 Function value and RMS = -10089.8741723783 0.0003831147 after 2688 LBFGS steps Proposed step size: 0.0016775142 New energy: -10089.8741727304 LBFGS step = 0.001677514 Function value and RMS = -10089.8741727304 0.0006756901 after 2689 LBFGS steps Proposed step size: 0.0006489190 New energy: -10089.8741732892 LBFGS step = 0.000648919 Function value and RMS = -10089.8741732892 0.0003800308 after 2690 LBFGS steps Proposed step size: 0.0011104620 New energy: -10089.8741737921 LBFGS step = 0.001110462 Function value and RMS = -10089.8741737921 0.0003121494 after 2691 LBFGS steps Proposed step size: 0.0009796353 New energy: -10089.8741740333 LBFGS step = 0.000979635 Function value and RMS = -10089.8741740333 0.0003625433 after 2692 LBFGS steps Proposed step size: 0.0023461055 New energy: -10089.8741746154 LBFGS step = 0.002346106 Function value and RMS = -10089.8741746154 0.0007716261 after 2693 LBFGS steps Proposed step size: 0.0007604400 New energy: -10089.8741751313 LBFGS step = 0.000760440 Function value and RMS = -10089.8741751313 0.0003476159 after 2694 LBFGS steps Proposed step size: 0.0003842076 New energy: -10089.8741755588 LBFGS step = 0.000384208 Function value and RMS = -10089.8741755588 0.0003114208 after 2695 LBFGS steps Proposed step size: 0.0007108029 New energy: -10089.8741760841 LBFGS step = 0.000710803 Function value and RMS = -10089.8741760841 0.0003823030 after 2696 LBFGS steps Proposed step size: 0.0016249698 New energy: -10089.8741764762 LBFGS step = 0.001624970 Function value and RMS = -10089.8741764762 0.0007938499 after 2697 LBFGS steps Proposed step size: 0.0008685633 New energy: -10089.8741770359 LBFGS step = 0.000868563 Function value and RMS = -10089.8741770359 0.0003676978 after 2698 LBFGS steps Proposed step size: 0.0008123791 New energy: -10089.8741774466 LBFGS step = 0.000812379 Function value and RMS = -10089.8741774466 0.0002960892 after 2699 LBFGS steps Proposed step size: 0.0009074751 New energy: -10089.8741778731 LBFGS step = 0.000907475 Function value and RMS = -10089.8741778731 0.0003633447 after 2700 LBFGS steps Proposed step size: 0.0017209776 New energy: -10089.8741783323 LBFGS step = 0.001720978 Function value and RMS = -10089.8741783323 0.0007022141 after 2701 LBFGS steps Proposed step size: 0.0011858501 New energy: -10089.8741790969 LBFGS step = 0.001185850 Function value and RMS = -10089.8741790969 0.0003904322 after 2702 LBFGS steps Proposed step size: 0.0005283807 New energy: -10089.8741794527 LBFGS step = 0.000528381 Function value and RMS = -10089.8741794527 0.0003059457 after 2703 LBFGS steps Proposed step size: 0.0007884572 New energy: -10089.8741800589 LBFGS step = 0.000788457 Function value and RMS = -10089.8741800589 0.0004498107 after 2704 LBFGS steps Proposed step size: 0.0010918158 New energy: -10089.8741804687 LBFGS step = 0.001091816 Function value and RMS = -10089.8741804687 0.0005762258 after 2705 LBFGS steps Proposed step size: 0.0005755128 New energy: -10089.8741809400 LBFGS step = 0.000575513 Function value and RMS = -10089.8741809400 0.0003740193 after 2706 LBFGS steps Proposed step size: 0.0014426294 New energy: -10089.8741815090 LBFGS step = 0.001442629 Function value and RMS = -10089.8741815090 0.0003512803 after 2707 LBFGS steps Proposed step size: 0.0008551039 New energy: -10089.8741817623 LBFGS step = 0.000855104 Function value and RMS = -10089.8741817623 0.0004805641 after 2708 LBFGS steps Proposed step size: 0.0007760659 New energy: -10089.8741822019 LBFGS step = 0.000776066 Function value and RMS = -10089.8741822019 0.0004055904 after 2709 LBFGS steps Proposed step size: 0.0022189817 New energy: -10089.8741829405 LBFGS step = 0.002218982 Function value and RMS = -10089.8741829405 0.0006377292 after 2710 LBFGS steps Proposed step size: 0.0012205238 New energy: -10089.8741833540 LBFGS step = 0.001220524 Function value and RMS = -10089.8741833540 0.0005178695 after 2711 LBFGS steps Proposed step size: 0.0003907145 New energy: -10089.8741836697 LBFGS step = 0.000390715 Function value and RMS = -10089.8741836697 0.0002869346 after 2712 LBFGS steps Proposed step size: 0.0000525276 New energy: -10089.8741840441 LBFGS step = 0.000052528 Function value and RMS = -10089.8741840441 0.0002538840 after 2713 LBFGS steps Proposed step size: 0.0008259352 New energy: -10089.8741844669 LBFGS step = 0.000825935 Function value and RMS = -10089.8741844669 0.0003751461 after 2714 LBFGS steps Proposed step size: 0.0017516585 New energy: -10089.8741847537 LBFGS step = 0.001751658 Function value and RMS = -10089.8741847537 0.0006693614 after 2715 LBFGS steps Proposed step size: 0.0008745340 New energy: -10089.8741852660 LBFGS step = 0.000874534 Function value and RMS = -10089.8741852660 0.0003073684 after 2716 LBFGS steps Proposed step size: 0.0008811436 New energy: -10089.8741856804 LBFGS step = 0.000881144 Function value and RMS = -10089.8741856804 0.0002926573 after 2717 LBFGS steps Proposed step size: 0.0009224434 New energy: -10089.8741860073 LBFGS step = 0.000922443 Function value and RMS = -10089.8741860073 0.0003571524 after 2718 LBFGS steps Proposed step size: 0.0016481081 New energy: -10089.8741863668 LBFGS step = 0.001648108 Function value and RMS = -10089.8741863668 0.0008226786 after 2719 LBFGS steps Proposed step size: 0.0003912956 New energy: -10089.8741869247 LBFGS step = 0.000391296 Function value and RMS = -10089.8741869247 0.0003329930 after 2720 LBFGS steps Proposed step size: 0.0000847466 New energy: -10089.8741872879 LBFGS step = 0.000084747 Function value and RMS = -10089.8741872879 0.0002672423 after 2721 LBFGS steps Proposed step size: 0.0004634393 New energy: -10089.8741876157 LBFGS step = 0.000463439 Function value and RMS = -10089.8741876157 0.0003397072 after 2722 LBFGS steps Proposed step size: 0.0011682980 New energy: -10089.8741882080 LBFGS step = 0.001168298 Function value and RMS = -10089.8741882080 0.0004634385 after 2723 LBFGS steps Proposed step size: 0.0025191101 New energy: -10089.8741884539 LBFGS step = 0.002519110 Function value and RMS = -10089.8741884539 0.0006864492 after 2724 LBFGS steps Proposed step size: 0.0001406074 New energy: -10089.8741890639 LBFGS step = 0.000140607 Function value and RMS = -10089.8741890639 0.0002635461 after 2725 LBFGS steps Proposed step size: 0.0002691098 New energy: -10089.8741892269 LBFGS step = 0.000269110 Function value and RMS = -10089.8741892269 0.0002793355 after 2726 LBFGS steps Proposed step size: 0.0005967911 New energy: -10089.8741896767 LBFGS step = 0.000596791 Function value and RMS = -10089.8741896767 0.0003412907 after 2727 LBFGS steps Proposed step size: 0.0015120792 New energy: -10089.8741898462 LBFGS step = 0.001512079 Function value and RMS = -10089.8741898462 0.0009372947 after 2728 LBFGS steps Proposed step size: 0.0005108604 New energy: -10089.8741904618 LBFGS step = 0.000510860 Function value and RMS = -10089.8741904618 0.0003280820 after 2729 LBFGS steps Proposed step size: 0.0002956650 New energy: -10089.8741907328 LBFGS step = 0.000295665 Function value and RMS = -10089.8741907328 0.0002441156 after 2730 LBFGS steps Proposed step size: 0.0005840480 New energy: -10089.8741909880 LBFGS step = 0.000584048 Function value and RMS = -10089.8741909880 0.0003044878 after 2731 LBFGS steps Proposed step size: 0.0009195123 New energy: -10089.8741914630 LBFGS step = 0.000919512 Function value and RMS = -10089.8741914630 0.0003589872 after 2732 LBFGS steps Proposed step size: 0.0023346762 New energy: -10089.8741913363 LBFGS step = 0.002334676 Function value and RMS = -10089.8741913363 0.0011873058 after 2733 LBFGS steps Proposed step size: 0.0000779005 New energy: -10089.8741923776 LBFGS step = 0.000077901 Function value and RMS = -10089.8741923776 0.0003068010 after 2734 LBFGS steps Proposed step size: 0.0000434541 New energy: -10089.8741926225 LBFGS step = 0.000043454 Function value and RMS = -10089.8741926225 0.0002421522 after 2735 LBFGS steps Proposed step size: 0.0005766586 New energy: -10089.8741929987 LBFGS step = 0.000576659 Function value and RMS = -10089.8741929987 0.0003218889 after 2736 LBFGS steps Proposed step size: 0.0010598986 New energy: -10089.8741934253 LBFGS step = 0.001059899 Function value and RMS = -10089.8741934253 0.0004497844 after 2737 LBFGS steps Proposed step size: 0.0021107261 New energy: -10089.8741938835 LBFGS step = 0.002110726 Function value and RMS = -10089.8741938835 0.0005572194 after 2738 LBFGS steps Proposed step size: 0.0003774274 New energy: -10089.8741943659 LBFGS step = 0.000377427 Function value and RMS = -10089.8741943659 0.0002903545 after 2739 LBFGS steps Proposed step size: 0.0005103254 New energy: -10089.8741947552 LBFGS step = 0.000510325 Function value and RMS = -10089.8741947552 0.0003557710 after 2740 LBFGS steps Proposed step size: 0.0006955958 New energy: -10089.8741951790 LBFGS step = 0.000695596 Function value and RMS = -10089.8741951790 0.0004313286 after 2741 LBFGS steps Proposed step size: 0.0020462087 New energy: -10089.8741955236 LBFGS step = 0.002046209 Function value and RMS = -10089.8741955236 0.0009226126 after 2742 LBFGS steps Proposed step size: 0.0003240390 New energy: -10089.8741961438 LBFGS step = 0.000324039 Function value and RMS = -10089.8741961438 0.0003242489 after 2743 LBFGS steps Proposed step size: 0.0002484948 New energy: -10089.8741964847 LBFGS step = 0.000248495 Function value and RMS = -10089.8741964847 0.0002958069 after 2744 LBFGS steps Proposed step size: 0.0006719287 New energy: -10089.8741969410 LBFGS step = 0.000671929 Function value and RMS = -10089.8741969410 0.0003840951 after 2745 LBFGS steps Proposed step size: 0.0013755977 New energy: -10089.8741974998 LBFGS step = 0.001375598 Function value and RMS = -10089.8741974998 0.0004939467 after 2746 LBFGS steps Proposed step size: 0.0026832004 New energy: -10089.8741978174 LBFGS step = 0.002683200 Function value and RMS = -10089.8741978174 0.0009063564 after 2747 LBFGS steps Proposed step size: 0.0001861343 New energy: -10089.8741986072 LBFGS step = 0.000186134 Function value and RMS = -10089.8741986072 0.0003040368 after 2748 LBFGS steps Proposed step size: 0.0000739083 New energy: -10089.8741987748 LBFGS step = 0.000073908 Function value and RMS = -10089.8741987748 0.0002931012 after 2749 LBFGS steps Proposed step size: 0.0005095887 New energy: -10089.8741992023 LBFGS step = 0.000509589 Function value and RMS = -10089.8741992023 0.0003759019 after 2750 LBFGS steps Proposed step size: 0.0012605158 New energy: -10089.8741997797 LBFGS step = 0.001260516 Function value and RMS = -10089.8741997797 0.0005648494 after 2751 LBFGS steps Proposed step size: 0.0019694081 New energy: -10089.8742002817 LBFGS step = 0.001969408 Function value and RMS = -10089.8742002817 0.0004849279 after 2752 LBFGS steps Proposed step size: 0.0003961719 New energy: -10089.8742007678 LBFGS step = 0.000396172 Function value and RMS = -10089.8742007678 0.0002856626 after 2753 LBFGS steps Proposed step size: 0.0006702989 New energy: -10089.8742011618 LBFGS step = 0.000670299 Function value and RMS = -10089.8742011618 0.0003670219 after 2754 LBFGS steps Proposed step size: 0.0006819092 New energy: -10089.8742015325 LBFGS step = 0.000681909 Function value and RMS = -10089.8742015325 0.0004384600 after 2755 LBFGS steps Proposed step size: 0.0013443228 New energy: -10089.8742020940 LBFGS step = 0.001344323 Function value and RMS = -10089.8742020940 0.0003612150 after 2756 LBFGS steps Proposed step size: 0.0011059359 New energy: -10089.8742024340 LBFGS step = 0.001105936 Function value and RMS = -10089.8742024340 0.0006287499 after 2757 LBFGS steps Proposed step size: 0.0003420932 New energy: -10089.8742028754 LBFGS step = 0.000342093 Function value and RMS = -10089.8742028754 0.0003383025 after 2758 LBFGS steps Proposed step size: 0.0003262766 New energy: -10089.8742032601 LBFGS step = 0.000326277 Function value and RMS = -10089.8742032601 0.0003211041 after 2759 LBFGS steps Proposed step size: 0.0006829350 New energy: -10089.8742036205 LBFGS step = 0.000682935 Function value and RMS = -10089.8742036205 0.0003625739 after 2760 LBFGS steps Proposed step size: 0.0015309928 New energy: -10089.8742040712 LBFGS step = 0.001530993 Function value and RMS = -10089.8742040712 0.0008000725 after 2761 LBFGS steps Proposed step size: 0.0007458774 New energy: -10089.8742046133 LBFGS step = 0.000745877 Function value and RMS = -10089.8742046133 0.0003360767 after 2762 LBFGS steps Proposed step size: 0.0004272703 New energy: -10089.8742049681 LBFGS step = 0.000427270 Function value and RMS = -10089.8742049681 0.0002770450 after 2763 LBFGS steps Proposed step size: 0.0007219319 New energy: -10089.8742054421 LBFGS step = 0.000721932 Function value and RMS = -10089.8742054421 0.0003526289 after 2764 LBFGS steps Proposed step size: 0.0010014075 New energy: -10089.8742057225 LBFGS step = 0.001001407 Function value and RMS = -10089.8742057225 0.0006455279 after 2765 LBFGS steps Proposed step size: 0.0006799740 New energy: -10089.8742062282 LBFGS step = 0.000679974 Function value and RMS = -10089.8742062282 0.0003375306 after 2766 LBFGS steps Proposed step size: 0.0005272746 New energy: -10089.8742066007 LBFGS step = 0.000527275 Function value and RMS = -10089.8742066007 0.0002642615 after 2767 LBFGS steps Proposed step size: 0.0005625625 New energy: -10089.8742069202 LBFGS step = 0.000562562 Function value and RMS = -10089.8742069202 0.0003546704 after 2768 LBFGS steps Proposed step size: 0.0010817793 New energy: -10089.8742072899 LBFGS step = 0.001081779 Function value and RMS = -10089.8742072899 0.0005753339 after 2769 LBFGS steps Proposed step size: 0.0005137324 New energy: -10089.8742077071 LBFGS step = 0.000513732 Function value and RMS = -10089.8742077071 0.0003347695 after 2770 LBFGS steps Proposed step size: 0.0007260187 New energy: -10089.8742082212 LBFGS step = 0.000726019 Function value and RMS = -10089.8742082212 0.0003119404 after 2771 LBFGS steps Proposed step size: 0.0007122334 New energy: -10089.8742085956 LBFGS step = 0.000712233 Function value and RMS = -10089.8742085956 0.0003853981 after 2772 LBFGS steps Proposed step size: 0.0016244724 New energy: -10089.8742091106 LBFGS step = 0.001624472 Function value and RMS = -10089.8742091106 0.0006925715 after 2773 LBFGS steps Proposed step size: 0.0004725356 New energy: -10089.8742095931 LBFGS step = 0.000472536 Function value and RMS = -10089.8742095931 0.0003445666 after 2774 LBFGS steps Proposed step size: 0.0004173978 New energy: -10089.8742100280 LBFGS step = 0.000417398 Function value and RMS = -10089.8742100280 0.0003399682 after 2775 LBFGS steps Proposed step size: 0.0006505412 New energy: -10089.8742102422 LBFGS step = 0.000650541 Function value and RMS = -10089.8742102422 0.0003853788 after 2776 LBFGS steps Proposed step size: 0.0015714339 New energy: -10089.8742107134 LBFGS step = 0.001571434 Function value and RMS = -10089.8742107134 0.0008095566 after 2777 LBFGS steps Proposed step size: 0.0008576352 New energy: -10089.8742113849 LBFGS step = 0.000857635 Function value and RMS = -10089.8742113849 0.0003581319 after 2778 LBFGS steps Proposed step size: 0.0005970816 New energy: -10089.8742116950 LBFGS step = 0.000597082 Function value and RMS = -10089.8742116950 0.0002945779 after 2779 LBFGS steps Proposed step size: 0.0008169536 New energy: -10089.8742121458 LBFGS step = 0.000816954 Function value and RMS = -10089.8742121458 0.0003781944 after 2780 LBFGS steps Proposed step size: 0.0014590285 New energy: -10089.8742125696 LBFGS step = 0.001459029 Function value and RMS = -10089.8742125696 0.0006960542 after 2781 LBFGS steps Proposed step size: 0.0009175922 New energy: -10089.8742132382 LBFGS step = 0.000917592 Function value and RMS = -10089.8742132382 0.0003714410 after 2782 LBFGS steps Proposed step size: 0.0006369191 New energy: -10089.8742136369 LBFGS step = 0.000636919 Function value and RMS = -10089.8742136369 0.0002891826 after 2783 LBFGS steps Proposed step size: 0.0006623584 New energy: -10089.8742140261 LBFGS step = 0.000662358 Function value and RMS = -10089.8742140261 0.0004002404 after 2784 LBFGS steps Proposed step size: 0.0010462430 New energy: -10089.8742145095 LBFGS step = 0.001046243 Function value and RMS = -10089.8742145095 0.0005161008 after 2785 LBFGS steps Proposed step size: 0.0007139232 New energy: -10089.8742149808 LBFGS step = 0.000713923 Function value and RMS = -10089.8742149808 0.0003562194 after 2786 LBFGS steps Proposed step size: 0.0012918988 New energy: -10089.8742156141 LBFGS step = 0.001291899 Function value and RMS = -10089.8742156141 0.0004012344 after 2787 LBFGS steps Proposed step size: 0.0009853184 New energy: -10089.8742159968 LBFGS step = 0.000985318 Function value and RMS = -10089.8742159968 0.0005609552 after 2788 LBFGS steps Proposed step size: 0.0004538079 New energy: -10089.8742164010 LBFGS step = 0.000453808 Function value and RMS = -10089.8742164010 0.0004077713 after 2789 LBFGS steps Proposed step size: 0.0014675601 New energy: -10089.8742172457 LBFGS step = 0.001467560 Function value and RMS = -10089.8742172457 0.0003670361 after 2790 LBFGS steps Proposed step size: 0.0008978846 New energy: -10089.8742175959 LBFGS step = 0.000897885 Function value and RMS = -10089.8742175959 0.0005441336 after 2791 LBFGS steps Proposed step size: 0.0005885993 New energy: -10089.8742179079 LBFGS step = 0.000588599 Function value and RMS = -10089.8742179079 0.0003990554 after 2792 LBFGS steps Proposed step size: 0.0013317880 New energy: -10089.8742186576 LBFGS step = 0.001331788 Function value and RMS = -10089.8742186576 0.0003459325 after 2793 LBFGS steps Proposed step size: 0.0009866636 New energy: -10089.8742189538 LBFGS step = 0.000986664 Function value and RMS = -10089.8742189538 0.0005946333 after 2794 LBFGS steps Proposed step size: 0.0003565252 New energy: -10089.8742193431 LBFGS step = 0.000356525 Function value and RMS = -10089.8742193431 0.0003970455 after 2795 LBFGS steps Proposed step size: 0.0009291186 New energy: -10089.8742200322 LBFGS step = 0.000929119 Function value and RMS = -10089.8742200322 0.0003481743 after 2796 LBFGS steps Proposed step size: 0.0008775042 New energy: -10089.8742206981 LBFGS step = 0.000877504 Function value and RMS = -10089.8742206981 0.0004054100 after 2797 LBFGS steps Proposed step size: 0.0022301430 New energy: -10089.8742210204 LBFGS step = 0.002230143 Function value and RMS = -10089.8742210204 0.0009627548 after 2798 LBFGS steps Proposed step size: 0.0002677594 New energy: -10089.8742217673 LBFGS step = 0.000267759 Function value and RMS = -10089.8742217673 0.0003453295 after 2799 LBFGS steps Proposed step size: 0.0000997370 New energy: -10089.8742221650 LBFGS step = 0.000099737 Function value and RMS = -10089.8742221650 0.0003111415 after 2800 LBFGS steps Proposed step size: 0.0006483874 New energy: -10089.8742226614 LBFGS step = 0.000648387 Function value and RMS = -10089.8742226614 0.0004108735 after 2801 LBFGS steps Proposed step size: 0.0012298002 New energy: -10089.8742232127 LBFGS step = 0.001229800 Function value and RMS = -10089.8742232127 0.0006676724 after 2802 LBFGS steps Proposed step size: 0.0012380670 New energy: -10089.8742238404 LBFGS step = 0.001238067 Function value and RMS = -10089.8742238404 0.0003719315 after 2803 LBFGS steps Proposed step size: 0.0008039716 New energy: -10089.8742242362 LBFGS step = 0.000803972 Function value and RMS = -10089.8742242362 0.0002919817 after 2804 LBFGS steps Proposed step size: 0.0010948952 New energy: -10089.8742247205 LBFGS step = 0.001094895 Function value and RMS = -10089.8742247205 0.0004658211 after 2805 LBFGS steps Proposed step size: 0.0009647501 New energy: -10089.8742251750 LBFGS step = 0.000964750 Function value and RMS = -10089.8742251750 0.0005248559 after 2806 LBFGS steps Proposed step size: 0.0004345080 New energy: -10089.8742256183 LBFGS step = 0.000434508 Function value and RMS = -10089.8742256183 0.0003647924 after 2807 LBFGS steps Proposed step size: 0.0008873658 New energy: -10089.8742261389 LBFGS step = 0.000887366 Function value and RMS = -10089.8742261389 0.0004054931 after 2808 LBFGS steps Proposed step size: 0.0006210377 New energy: -10089.8742264807 LBFGS step = 0.000621038 Function value and RMS = -10089.8742264807 0.0004786442 after 2809 LBFGS steps Proposed step size: 0.0004220291 New energy: -10089.8742268160 LBFGS step = 0.000422029 Function value and RMS = -10089.8742268160 0.0003932365 after 2810 LBFGS steps Proposed step size: 0.0018513510 New energy: -10089.8742276244 LBFGS step = 0.001851351 Function value and RMS = -10089.8742276244 0.0006194780 after 2811 LBFGS steps Proposed step size: 0.0007545048 New energy: -10089.8742279327 LBFGS step = 0.000754505 Function value and RMS = -10089.8742279327 0.0005006671 after 2812 LBFGS steps Proposed step size: 0.0000742481 New energy: -10089.8742281776 LBFGS step = 0.000074248 Function value and RMS = -10089.8742281776 0.0003409451 after 2813 LBFGS steps Proposed step size: 0.0005097219 New energy: -10089.8742287979 LBFGS step = 0.000509722 Function value and RMS = -10089.8742287979 0.0002740156 after 2814 LBFGS steps Proposed step size: 0.0008340286 New energy: -10089.8742292468 LBFGS step = 0.000834029 Function value and RMS = -10089.8742292468 0.0003703498 after 2815 LBFGS steps Proposed step size: 0.0021573650 New energy: -10089.8742294954 LBFGS step = 0.002157365 Function value and RMS = -10089.8742294954 0.0008282164 after 2816 LBFGS steps Proposed step size: 0.0003734740 New energy: -10089.8742301837 LBFGS step = 0.000373474 Function value and RMS = -10089.8742301837 0.0003015756 after 2817 LBFGS steps Proposed step size: 0.0002542868 New energy: -10089.8742305236 LBFGS step = 0.000254287 Function value and RMS = -10089.8742305236 0.0002926060 after 2818 LBFGS steps Proposed step size: 0.0006482547 New energy: -10089.8742309585 LBFGS step = 0.000648255 Function value and RMS = -10089.8742309585 0.0003757354 after 2819 LBFGS steps Proposed step size: 0.0013043679 New energy: -10089.8742314326 LBFGS step = 0.001304368 Function value and RMS = -10089.8742314326 0.0007411962 after 2820 LBFGS steps Proposed step size: 0.0010048458 New energy: -10089.8742320649 LBFGS step = 0.001004846 Function value and RMS = -10089.8742320649 0.0003595004 after 2821 LBFGS steps Proposed step size: 0.0006476486 New energy: -10089.8742324263 LBFGS step = 0.000647649 Function value and RMS = -10089.8742324263 0.0002774490 after 2822 LBFGS steps Proposed step size: 0.0008902597 New energy: -10089.8742329497 LBFGS step = 0.000890260 Function value and RMS = -10089.8742329497 0.0003908371 after 2823 LBFGS steps Proposed step size: 0.0012420916 New energy: -10089.8742333073 LBFGS step = 0.001242092 Function value and RMS = -10089.8742333073 0.0006190214 after 2824 LBFGS steps Proposed step size: 0.0004714325 New energy: -10089.8742337143 LBFGS step = 0.000471433 Function value and RMS = -10089.8742337143 0.0003409575 after 2825 LBFGS steps Proposed step size: 0.0007728634 New energy: -10089.8742342209 LBFGS step = 0.000772863 Function value and RMS = -10089.8742342209 0.0002979514 after 2826 LBFGS steps Proposed step size: 0.0006515011 New energy: -10089.8742344677 LBFGS step = 0.000651501 Function value and RMS = -10089.8742344677 0.0003584518 after 2827 LBFGS steps Proposed step size: 0.0019413002 New energy: -10089.8742349260 LBFGS step = 0.001941300 Function value and RMS = -10089.8742349260 0.0006698937 after 2828 LBFGS steps Proposed step size: 0.0005898513 New energy: -10089.8742354661 LBFGS step = 0.000589851 Function value and RMS = -10089.8742354661 0.0003159015 after 2829 LBFGS steps Proposed step size: 0.0003254696 New energy: -10089.8742357912 LBFGS step = 0.000325470 Function value and RMS = -10089.8742357912 0.0003088590 after 2830 LBFGS steps Proposed step size: 0.0007170573 New energy: -10089.8742362615 LBFGS step = 0.000717057 Function value and RMS = -10089.8742362615 0.0003718014 after 2831 LBFGS steps Proposed step size: 0.0017159862 New energy: -10089.8742365278 LBFGS step = 0.001715986 Function value and RMS = -10089.8742365278 0.0008972714 after 2832 LBFGS steps Proposed step size: 0.0003715708 New energy: -10089.8742371136 LBFGS step = 0.000371571 Function value and RMS = -10089.8742371136 0.0003609734 after 2833 LBFGS steps Proposed step size: 0.0005375059 New energy: -10089.8742374275 LBFGS step = 0.000537506 Function value and RMS = -10089.8742374275 0.0002791553 after 2834 LBFGS steps Proposed step size: 0.0008288804 New energy: -10089.8742377805 LBFGS step = 0.000828880 Function value and RMS = -10089.8742377805 0.0003459156 after 2835 LBFGS steps Proposed step size: 0.0013371658 New energy: -10089.8742383886 LBFGS step = 0.001337166 Function value and RMS = -10089.8742383886 0.0003930794 after 2836 LBFGS steps Proposed step size: 0.0032908622 New energy: -10089.8742376519 LBFGS step = 0.003290862 Function value and RMS = -10089.8742376519 0.0016505489 after 2837 LBFGS steps Proposed step size: 0.0006714639 New energy: -10089.8742393581 LBFGS step = 0.000671464 Function value and RMS = -10089.8742393581 0.0003273652 after 2838 LBFGS steps Proposed step size: 0.0000350694 New energy: -10089.8742395723 LBFGS step = 0.000035069 Function value and RMS = -10089.8742395723 0.0002494288 after 2839 LBFGS steps Proposed step size: 0.0006620230 New energy: -10089.8742400166 LBFGS step = 0.000662023 Function value and RMS = -10089.8742400166 0.0003219495 after 2840 LBFGS steps Proposed step size: 0.0011950813 New energy: -10089.8742406024 LBFGS step = 0.001195081 Function value and RMS = -10089.8742406024 0.0004545898 after 2841 LBFGS steps Proposed step size: 0.0029325671 New energy: -10089.8742411081 LBFGS step = 0.002932567 Function value and RMS = -10089.8742411081 0.0007012810 after 2842 LBFGS steps Proposed step size: 0.0003815796 New energy: -10089.8742417488 LBFGS step = 0.000381580 Function value and RMS = -10089.8742417488 0.0003223980 after 2843 LBFGS steps Proposed step size: 0.0004765091 New energy: -10089.8742422191 LBFGS step = 0.000476509 Function value and RMS = -10089.8742422191 0.0003563957 after 2844 LBFGS steps Proposed step size: 0.0009464405 New energy: -10089.8742427202 LBFGS step = 0.000946441 Function value and RMS = -10089.8742427202 0.0004309046 after 2845 LBFGS steps Proposed step size: 0.0024834415 New energy: -10089.8742428999 LBFGS step = 0.002483442 Function value and RMS = -10089.8742428999 0.0011654084 after 2846 LBFGS steps Proposed step size: 0.0004658881 New energy: -10089.8742438648 LBFGS step = 0.000465888 Function value and RMS = -10089.8742438648 0.0003758145 after 2847 LBFGS steps Proposed step size: 0.0004341696 New energy: -10089.8742441759 LBFGS step = 0.000434170 Function value and RMS = -10089.8742441759 0.0002865650 after 2848 LBFGS steps Proposed step size: 0.0010196907 New energy: -10089.8742445633 LBFGS step = 0.001019691 Function value and RMS = -10089.8742445633 0.0003725536 after 2849 LBFGS steps Proposed step size: 0.0015663382 New energy: -10089.8742452525 LBFGS step = 0.001566338 Function value and RMS = -10089.8742452525 0.0004379054 after 2850 LBFGS steps Proposed step size: 0.0035096820 New energy: -10089.8742450532 LBFGS step = 0.003509682 Function value and RMS = -10089.8742450532 0.0012434948 after 2851 LBFGS steps Proposed step size: 0.0006434542 New energy: -10089.8742462695 LBFGS step = 0.000643454 Function value and RMS = -10089.8742462695 0.0003011426 after 2852 LBFGS steps Proposed step size: 0.0000804735 New energy: -10089.8742463766 LBFGS step = 0.000080473 Function value and RMS = -10089.8742463766 0.0002624486 after 2853 LBFGS steps Proposed step size: 0.0005185183 New energy: -10089.8742468748 LBFGS step = 0.000518518 Function value and RMS = -10089.8742468748 0.0003600872 after 2854 LBFGS steps Proposed step size: 0.0013070657 New energy: -10089.8742474336 LBFGS step = 0.001307066 Function value and RMS = -10089.8742474336 0.0005332067 after 2855 LBFGS steps Proposed step size: 0.0025483842 New energy: -10089.8742480483 LBFGS step = 0.002548384 Function value and RMS = -10089.8742480483 0.0005489731 after 2856 LBFGS steps Proposed step size: 0.0008205382 New energy: -10089.8742485764 LBFGS step = 0.000820538 Function value and RMS = -10089.8742485764 0.0003137114 after 2857 LBFGS steps Proposed step size: 0.0012098712 New energy: -10089.8742491454 LBFGS step = 0.001209871 Function value and RMS = -10089.8742491454 0.0003849625 after 2858 LBFGS steps Proposed step size: 0.0009817822 New energy: -10089.8742495626 LBFGS step = 0.000981782 Function value and RMS = -10089.8742495626 0.0004572789 after 2859 LBFGS steps Proposed step size: 0.0021611251 New energy: -10089.8742501773 LBFGS step = 0.002161125 Function value and RMS = -10089.8742501773 0.0004857626 after 2860 LBFGS steps Proposed step size: 0.0008515498 New energy: -10089.8742507268 LBFGS step = 0.000851550 Function value and RMS = -10089.8742507268 0.0004184852 after 2861 LBFGS steps Proposed step size: 0.0004824997 New energy: -10089.8742512753 LBFGS step = 0.000482500 Function value and RMS = -10089.8742512753 0.0003962174 after 2862 LBFGS steps Proposed step size: 0.0008890660 New energy: -10089.8742517568 LBFGS step = 0.000889066 Function value and RMS = -10089.8742517568 0.0004275048 after 2863 LBFGS steps Proposed step size: 0.0022203639 New energy: -10089.8742522802 LBFGS step = 0.002220364 Function value and RMS = -10089.8742522802 0.0007766069 after 2864 LBFGS steps Proposed step size: 0.0010034423 New energy: -10089.8742528865 LBFGS step = 0.001003442 Function value and RMS = -10089.8742528865 0.0003646465 after 2865 LBFGS steps Proposed step size: 0.0008168720 New energy: -10089.8742532907 LBFGS step = 0.000816872 Function value and RMS = -10089.8742532907 0.0003162850 after 2866 LBFGS steps Proposed step size: 0.0010683782 New energy: -10089.8742537042 LBFGS step = 0.001068378 Function value and RMS = -10089.8742537042 0.0003913368 after 2867 LBFGS steps Proposed step size: 0.0019452559 New energy: -10089.8742542509 LBFGS step = 0.001945256 Function value and RMS = -10089.8742542509 0.0007049966 after 2868 LBFGS steps Proposed step size: 0.0013761878 New energy: -10089.8742549242 LBFGS step = 0.001376188 Function value and RMS = -10089.8742549242 0.0003774075 after 2869 LBFGS steps Proposed step size: 0.0004383399 New energy: -10089.8742553610 LBFGS step = 0.000438340 Function value and RMS = -10089.8742553610 0.0002951439 after 2870 LBFGS steps Proposed step size: 0.0008183318 New energy: -10089.8742557932 LBFGS step = 0.000818332 Function value and RMS = -10089.8742557932 0.0004876616 after 2871 LBFGS steps Proposed step size: 0.0008635959 New energy: -10089.8742561387 LBFGS step = 0.000863596 Function value and RMS = -10089.8742561387 0.0004409957 after 2872 LBFGS steps Proposed step size: 0.0009021694 New energy: -10089.8742565718 LBFGS step = 0.000902169 Function value and RMS = -10089.8742565718 0.0003564192 after 2873 LBFGS steps Proposed step size: 0.0024355272 New energy: -10089.8742572423 LBFGS step = 0.002435527 Function value and RMS = -10089.8742572423 0.0005672825 after 2874 LBFGS steps Proposed step size: 0.0011366328 New energy: -10089.8742577080 LBFGS step = 0.001136633 Function value and RMS = -10089.8742577080 0.0005336406 after 2875 LBFGS steps Proposed step size: 0.0000513285 New energy: -10089.8742580190 LBFGS step = 0.000051329 Function value and RMS = -10089.8742580190 0.0003849017 after 2876 LBFGS steps Proposed step size: 0.0009993011 New energy: -10089.8742589718 LBFGS step = 0.000999301 Function value and RMS = -10089.8742589718 0.0003600714 after 2877 LBFGS steps Proposed step size: 0.0011036034 New energy: -10089.8742593322 LBFGS step = 0.001103603 Function value and RMS = -10089.8742593322 0.0005043911 after 2878 LBFGS steps Proposed step size: 0.0012202187 New energy: -10089.8742597913 LBFGS step = 0.001220219 Function value and RMS = -10089.8742597913 0.0004214321 after 2879 LBFGS steps Proposed step size: 0.0030534834 New energy: -10089.8742602915 LBFGS step = 0.003053483 Function value and RMS = -10089.8742602915 0.0010781963 after 2880 LBFGS steps Proposed step size: 0.0003829319 New energy: -10089.8742610887 LBFGS step = 0.000382932 Function value and RMS = -10089.8742610887 0.0003266955 after 2881 LBFGS steps Proposed step size: 0.0002522389 New energy: -10089.8742613941 LBFGS step = 0.000252239 Function value and RMS = -10089.8742613941 0.0002861258 after 2882 LBFGS steps Proposed step size: 0.0005955183 New energy: -10089.8742620088 LBFGS step = 0.000595518 Function value and RMS = -10089.8742620088 0.0003874704 after 2883 LBFGS steps Proposed step size: 0.0021990991 New energy: -10089.8742620237 LBFGS step = 0.002199099 Function value and RMS = -10089.8742620237 0.0011652036 after 2884 LBFGS steps Proposed step size: 0.0000780014 New energy: -10089.8742629038 LBFGS step = 0.000078001 Function value and RMS = -10089.8742629038 0.0003887077 after 2885 LBFGS steps Proposed step size: 0.0007511998 New energy: -10089.8742631217 LBFGS step = 0.000751200 Function value and RMS = -10089.8742631217 0.0002696436 after 2886 LBFGS steps Proposed step size: 0.0016287621 New energy: -10089.8742636554 LBFGS step = 0.001628762 Function value and RMS = -10089.8742636554 0.0003604402 after 2887 LBFGS steps Proposed step size: 0.0015683539 New energy: -10089.8742642934 LBFGS step = 0.001568354 Function value and RMS = -10089.8742642934 0.0004249741 after 2888 LBFGS steps Proposed step size: 0.0034132083 New energy: -10089.8742638147 LBFGS step = 0.003413208 Function value and RMS = -10089.8742638147 0.0015688249 after 2889 LBFGS steps Proposed step size: 0.0008762256 New energy: -10089.8742653728 LBFGS step = 0.000876226 Function value and RMS = -10089.8742653728 0.0003410603 after 2890 LBFGS steps Proposed step size: 0.0003147322 New energy: -10089.8742656372 LBFGS step = 0.000314732 Function value and RMS = -10089.8742656372 0.0002666977 after 2891 LBFGS steps Proposed step size: 0.0002139103 New energy: -10089.8742661355 LBFGS step = 0.000213910 Function value and RMS = -10089.8742661355 0.0003542755 after 2892 LBFGS steps Proposed step size: 0.0012186133 New energy: -10089.8742668498 LBFGS step = 0.001218613 Function value and RMS = -10089.8742668498 0.0004767037 after 2893 LBFGS steps Proposed step size: 0.0031251640 New energy: -10089.8742671981 LBFGS step = 0.003125164 Function value and RMS = -10089.8742671981 0.0008531577 after 2894 LBFGS steps Proposed step size: 0.0003418672 New energy: -10089.8742678594 LBFGS step = 0.000341867 Function value and RMS = -10089.8742678594 0.0002954482 after 2895 LBFGS steps Proposed step size: 0.0004723394 New energy: -10089.8742681853 LBFGS step = 0.000472339 Function value and RMS = -10089.8742681853 0.0003023973 after 2896 LBFGS steps Proposed step size: 0.0008628589 New energy: -10089.8742686249 LBFGS step = 0.000862859 Function value and RMS = -10089.8742686249 0.0003798700 after 2897 LBFGS steps Proposed step size: 0.0016995338 New energy: -10089.8742691185 LBFGS step = 0.001699534 Function value and RMS = -10089.8742691185 0.0009428448 after 2898 LBFGS steps Proposed step size: 0.0007136129 New energy: -10089.8742699120 LBFGS step = 0.000713613 Function value and RMS = -10089.8742699120 0.0003799280 after 2899 LBFGS steps Proposed step size: 0.0003441999 New energy: -10089.8742702361 LBFGS step = 0.000344200 Function value and RMS = -10089.8742702361 0.0002919599 after 2900 LBFGS steps Proposed step size: 0.0007072552 New energy: -10089.8742706794 LBFGS step = 0.000707255 Function value and RMS = -10089.8742706794 0.0003618190 after 2901 LBFGS steps Proposed step size: 0.0014440763 New energy: -10089.8742712447 LBFGS step = 0.001444076 Function value and RMS = -10089.8742712447 0.0004581955 after 2902 LBFGS steps Proposed step size: 0.0032993702 New energy: -10089.8742715064 LBFGS step = 0.003299370 Function value and RMS = -10089.8742715064 0.0009810853 after 2903 LBFGS steps Proposed step size: 0.0000600432 New energy: -10089.8742724089 LBFGS step = 0.000060043 Function value and RMS = -10089.8742724089 0.0003280263 after 2904 LBFGS steps Proposed step size: 0.0002254756 New energy: -10089.8742726957 LBFGS step = 0.000225476 Function value and RMS = -10089.8742726957 0.0003237635 after 2905 LBFGS steps Proposed step size: 0.0009288877 New energy: -10089.8742733132 LBFGS step = 0.000928888 Function value and RMS = -10089.8742733132 0.0004188170 after 2906 LBFGS steps Proposed step size: 0.0021191628 New energy: -10089.8742739130 LBFGS step = 0.002119163 Function value and RMS = -10089.8742739130 0.0008109522 after 2907 LBFGS steps Proposed step size: 0.0019575296 New energy: -10089.8742747093 LBFGS step = 0.001957530 Function value and RMS = -10089.8742747093 0.0004197584 after 2908 LBFGS steps Proposed step size: 0.0010256267 New energy: -10089.8742752802 LBFGS step = 0.001025627 Function value and RMS = -10089.8742752802 0.0003249407 after 2909 LBFGS steps Proposed step size: 0.0014299834 New energy: -10089.8742758082 LBFGS step = 0.001429983 Function value and RMS = -10089.8742758082 0.0004869737 after 2910 LBFGS steps Proposed step size: 0.0013073572 New energy: -10089.8742763717 LBFGS step = 0.001307357 Function value and RMS = -10089.8742763717 0.0006106771 after 2911 LBFGS steps Proposed step size: 0.0006154278 New energy: -10089.8742768336 LBFGS step = 0.000615428 Function value and RMS = -10089.8742768336 0.0004211268 after 2912 LBFGS steps Proposed step size: 0.0014617721 New energy: -10089.8742776783 LBFGS step = 0.001461772 Function value and RMS = -10089.8742776783 0.0003919551 after 2913 LBFGS steps Proposed step size: 0.0007882913 New energy: -10089.8742780108 LBFGS step = 0.000788291 Function value and RMS = -10089.8742780108 0.0006209283 after 2914 LBFGS steps Proposed step size: 0.0005431310 New energy: -10089.8742783153 LBFGS step = 0.000543131 Function value and RMS = -10089.8742783153 0.0004627013 after 2915 LBFGS steps Proposed step size: 0.0020689581 New energy: -10089.8742793389 LBFGS step = 0.002068958 Function value and RMS = -10089.8742793389 0.0003525024 after 2916 LBFGS steps Proposed step size: 0.0010953137 New energy: -10089.8742797719 LBFGS step = 0.001095314 Function value and RMS = -10089.8742797719 0.0004456353 after 2917 LBFGS steps Proposed step size: 0.0020129662 New energy: -10089.8742804835 LBFGS step = 0.002012966 Function value and RMS = -10089.8742804835 0.0003890421 after 2918 LBFGS steps Proposed step size: 0.0019910699 New energy: -10089.8742810478 LBFGS step = 0.001991070 Function value and RMS = -10089.8742810478 0.0007547625 after 2919 LBFGS steps Proposed step size: 0.0008627805 New energy: -10089.8742817827 LBFGS step = 0.000862780 Function value and RMS = -10089.8742817827 0.0003648036 after 2920 LBFGS steps Proposed step size: 0.0003354015 New energy: -10089.8742822567 LBFGS step = 0.000335401 Function value and RMS = -10089.8742822567 0.0003135711 after 2921 LBFGS steps Proposed step size: 0.0008333368 New energy: -10089.8742826600 LBFGS step = 0.000833337 Function value and RMS = -10089.8742826600 0.0003777720 after 2922 LBFGS steps Proposed step size: 0.0024394719 New energy: -10089.8742829114 LBFGS step = 0.002439472 Function value and RMS = -10089.8742829114 0.0009111546 after 2923 LBFGS steps Proposed step size: 0.0003753640 New energy: -10089.8742835457 LBFGS step = 0.000375364 Function value and RMS = -10089.8742835457 0.0003665971 after 2924 LBFGS steps Proposed step size: 0.0006984043 New energy: -10089.8742839312 LBFGS step = 0.000698404 Function value and RMS = -10089.8742839312 0.0002961350 after 2925 LBFGS steps Proposed step size: 0.0010734707 New energy: -10089.8742843186 LBFGS step = 0.001073471 Function value and RMS = -10089.8742843186 0.0003772332 after 2926 LBFGS steps Proposed step size: 0.0017071700 New energy: -10089.8742849594 LBFGS step = 0.001707170 Function value and RMS = -10089.8742849594 0.0004989681 after 2927 LBFGS steps Proposed step size: 0.0032785123 New energy: -10089.8742851568 LBFGS step = 0.003278512 Function value and RMS = -10089.8742851568 0.0009526441 after 2928 LBFGS steps Proposed step size: 0.0006577739 New energy: -10089.8742859652 LBFGS step = 0.000657774 Function value and RMS = -10089.8742859652 0.0003038852 after 2929 LBFGS steps Proposed step size: 0.0001871703 New energy: -10089.8742861468 LBFGS step = 0.000187170 Function value and RMS = -10089.8742861468 0.0002843437 after 2930 LBFGS steps Proposed step size: 0.0004175425 New energy: -10089.8742866879 LBFGS step = 0.000417543 Function value and RMS = -10089.8742866879 0.0003671683 after 2931 LBFGS steps Proposed step size: 0.0013863964 New energy: -10089.8742872225 LBFGS step = 0.001386396 Function value and RMS = -10089.8742872225 0.0005486314 after 2932 LBFGS steps Proposed step size: 0.0026235907 New energy: -10089.8742877766 LBFGS step = 0.002623591 Function value and RMS = -10089.8742877766 0.0005605627 after 2933 LBFGS steps Proposed step size: 0.0004841948 New energy: -10089.8742882051 LBFGS step = 0.000484195 Function value and RMS = -10089.8742882051 0.0002921832 after 2934 LBFGS steps Proposed step size: 0.0008445748 New energy: -10089.8742886409 LBFGS step = 0.000844575 Function value and RMS = -10089.8742886409 0.0003524280 after 2935 LBFGS steps Proposed step size: 0.0008425456 New energy: -10089.8742890898 LBFGS step = 0.000842546 Function value and RMS = -10089.8742890898 0.0004323429 after 2936 LBFGS steps Proposed step size: 0.0019984245 New energy: -10089.8742896346 LBFGS step = 0.001998424 Function value and RMS = -10089.8742896346 0.0007228655 after 2937 LBFGS steps Proposed step size: 0.0004711953 New energy: -10089.8742902679 LBFGS step = 0.000471195 Function value and RMS = -10089.8742902679 0.0003303586 after 2938 LBFGS steps Proposed step size: 0.0002492990 New energy: -10089.8742905902 LBFGS step = 0.000249299 Function value and RMS = -10089.8742905902 0.0003538222 after 2939 LBFGS steps Proposed step size: 0.0006929341 New energy: -10089.8742910549 LBFGS step = 0.000692934 Function value and RMS = -10089.8742910549 0.0004205960 after 2940 LBFGS steps Proposed step size: 0.0023131318 New energy: -10089.8742914479 LBFGS step = 0.002313132 Function value and RMS = -10089.8742914479 0.0009553359 after 2941 LBFGS steps Proposed step size: 0.0006902804 New energy: -10089.8742922023 LBFGS step = 0.000690280 Function value and RMS = -10089.8742922023 0.0003899222 after 2942 LBFGS steps Proposed step size: 0.0007056491 New energy: -10089.8742925394 LBFGS step = 0.000705649 Function value and RMS = -10089.8742925394 0.0002889196 after 2943 LBFGS steps Proposed step size: 0.0010120606 New energy: -10089.8742929408 LBFGS step = 0.001012061 Function value and RMS = -10089.8742929408 0.0003806984 after 2944 LBFGS steps Proposed step size: 0.0012532595 New energy: -10089.8742934112 LBFGS step = 0.001253259 Function value and RMS = -10089.8742934112 0.0004469974 after 2945 LBFGS steps Proposed step size: 0.0030143322 New energy: -10089.8742934940 LBFGS step = 0.003014332 Function value and RMS = -10089.8742934940 0.0010642608 after 2946 LBFGS steps Proposed step size: 0.0005245248 New energy: -10089.8742944077 LBFGS step = 0.000524525 Function value and RMS = -10089.8742944077 0.0002984562 after 2947 LBFGS steps Proposed step size: 0.0002091131 New energy: -10089.8742946796 LBFGS step = 0.000209113 Function value and RMS = -10089.8742946796 0.0002718828 after 2948 LBFGS steps Proposed step size: 0.0003787394 New energy: -10089.8742950857 LBFGS step = 0.000378739 Function value and RMS = -10089.8742950857 0.0003728165 after 2949 LBFGS steps Proposed step size: 0.0011415671 New energy: -10089.8742955169 LBFGS step = 0.001141567 Function value and RMS = -10089.8742955169 0.0005041143 after 2950 LBFGS steps Proposed step size: 0.0025104050 New energy: -10089.8742960431 LBFGS step = 0.002510405 Function value and RMS = -10089.8742960431 0.0005566129 after 2951 LBFGS steps Proposed step size: 0.0006606549 New energy: -10089.8742966158 LBFGS step = 0.000660655 Function value and RMS = -10089.8742966158 0.0002954516 after 2952 LBFGS steps Proposed step size: 0.0007944077 New energy: -10089.8742969232 LBFGS step = 0.000794408 Function value and RMS = -10089.8742969232 0.0003478356 after 2953 LBFGS steps Proposed step size: 0.0008289016 New energy: -10089.8742973320 LBFGS step = 0.000828902 Function value and RMS = -10089.8742973320 0.0004080997 after 2954 LBFGS steps Proposed step size: 0.0020293307 New energy: -10089.8742977716 LBFGS step = 0.002029331 Function value and RMS = -10089.8742977716 0.0008474140 after 2955 LBFGS steps Proposed step size: 0.0005121830 New energy: -10089.8742984096 LBFGS step = 0.000512183 Function value and RMS = -10089.8742984096 0.0003418629 after 2956 LBFGS steps Proposed step size: 0.0001674480 New energy: -10089.8742988138 LBFGS step = 0.000167448 Function value and RMS = -10089.8742988138 0.0003140872 after 2957 LBFGS steps Proposed step size: 0.0005908519 New energy: -10089.8742991509 LBFGS step = 0.000590852 Function value and RMS = -10089.8742991509 0.0004042871 after 2958 LBFGS steps Proposed step size: 0.0015852734 New energy: -10089.8742997209 LBFGS step = 0.001585273 Function value and RMS = -10089.8742997209 0.0006505973 after 2959 LBFGS steps Proposed step size: 0.0014917304 New energy: -10089.8743002629 LBFGS step = 0.001491730 Function value and RMS = -10089.8743002629 0.0003788230 after 2960 LBFGS steps Proposed step size: 0.0009017981 New energy: -10089.8743007854 LBFGS step = 0.000901798 Function value and RMS = -10089.8743007854 0.0002858559 after 2961 LBFGS steps Proposed step size: 0.0011028875 New energy: -10089.8743011709 LBFGS step = 0.001102887 Function value and RMS = -10089.8743011709 0.0004058820 after 2962 LBFGS steps Proposed step size: 0.0007761556 New energy: -10089.8743015639 LBFGS step = 0.000776156 Function value and RMS = -10089.8743015639 0.0004706649 after 2963 LBFGS steps Proposed step size: 0.0006144358 New energy: -10089.8743019551 LBFGS step = 0.000614436 Function value and RMS = -10089.8743019551 0.0003649433 after 2964 LBFGS steps Proposed step size: 0.0010466252 New energy: -10089.8743024748 LBFGS step = 0.001046625 Function value and RMS = -10089.8743024748 0.0004708150 after 2965 LBFGS steps Proposed step size: 0.0004595993 New energy: -10089.8743028194 LBFGS step = 0.000459599 Function value and RMS = -10089.8743028194 0.0003925853 after 2966 LBFGS steps Proposed step size: 0.0004880259 New energy: -10089.8743032599 LBFGS step = 0.000488026 Function value and RMS = -10089.8743032599 0.0003923406 after 2967 LBFGS steps Proposed step size: 0.0015633631 New energy: -10089.8743038690 LBFGS step = 0.001563363 Function value and RMS = -10089.8743038690 0.0005494138 after 2968 LBFGS steps Proposed step size: 0.0015539744 New energy: -10089.8743042434 LBFGS step = 0.001553974 Function value and RMS = -10089.8743042434 0.0005399984 after 2969 LBFGS steps Proposed step size: 0.0001507970 New energy: -10089.8743046476 LBFGS step = 0.000150797 Function value and RMS = -10089.8743046476 0.0003362316 after 2970 LBFGS steps Proposed step size: 0.0007162394 New energy: -10089.8743051169 LBFGS step = 0.000716239 Function value and RMS = -10089.8743051169 0.0003494872 after 2971 LBFGS steps Proposed step size: 0.0008102817 New energy: -10089.8743055630 LBFGS step = 0.000810282 Function value and RMS = -10089.8743055630 0.0003889217 after 2972 LBFGS steps Proposed step size: 0.0021570278 New energy: -10089.8743058471 LBFGS step = 0.002157028 Function value and RMS = -10089.8743058471 0.0010658769 after 2973 LBFGS steps Proposed step size: 0.0006937202 New energy: -10089.8743067198 LBFGS step = 0.000693720 Function value and RMS = -10089.8743067198 0.0003467838 after 2974 LBFGS steps Proposed step size: 0.0002794127 New energy: -10089.8743070839 LBFGS step = 0.000279413 Function value and RMS = -10089.8743070839 0.0002913776 after 2975 LBFGS steps Proposed step size: 0.0009292221 New energy: -10089.8743076473 LBFGS step = 0.000929222 Function value and RMS = -10089.8743076473 0.0003737906 after 2976 LBFGS steps Proposed step size: 0.0014749598 New energy: -10089.8743081847 LBFGS step = 0.001474960 Function value and RMS = -10089.8743081847 0.0006134754 after 2977 LBFGS steps Proposed step size: 0.0016003076 New energy: -10089.8743087621 LBFGS step = 0.001600308 Function value and RMS = -10089.8743087621 0.0003500173 after 2978 LBFGS steps Proposed step size: 0.0008846592 New energy: -10089.8743092557 LBFGS step = 0.000884659 Function value and RMS = -10089.8743092557 0.0003005849 after 2979 LBFGS steps Proposed step size: 0.0011447271 New energy: -10089.8743096767 LBFGS step = 0.001144727 Function value and RMS = -10089.8743096767 0.0005242813 after 2980 LBFGS steps Proposed step size: 0.0004302858 New energy: -10089.8743100679 LBFGS step = 0.000430286 Function value and RMS = -10089.8743100679 0.0003641380 after 2981 LBFGS steps Proposed step size: 0.0005459183 New energy: -10089.8743104869 LBFGS step = 0.000545918 Function value and RMS = -10089.8743104869 0.0003448459 after 2982 LBFGS steps Proposed step size: 0.0011925497 New energy: -10089.8743109666 LBFGS step = 0.001192550 Function value and RMS = -10089.8743109666 0.0004048727 after 2983 LBFGS steps Proposed step size: 0.0015440336 New energy: -10089.8743113102 LBFGS step = 0.001544034 Function value and RMS = -10089.8743113102 0.0007724831 after 2984 LBFGS steps Proposed step size: 0.0004273863 New energy: -10089.8743117638 LBFGS step = 0.000427386 Function value and RMS = -10089.8743117638 0.0003624101 after 2985 LBFGS steps Proposed step size: 0.0005808765 New energy: -10089.8743122043 LBFGS step = 0.000580877 Function value and RMS = -10089.8743122043 0.0002894743 after 2986 LBFGS steps Proposed step size: 0.0007065066 New energy: -10089.8743124930 LBFGS step = 0.000706507 Function value and RMS = -10089.8743124930 0.0003478377 after 2987 LBFGS steps Proposed step size: 0.0010782171 New energy: -10089.8743129587 LBFGS step = 0.001078217 Function value and RMS = -10089.8743129587 0.0003608360 after 2988 LBFGS steps Proposed step size: 0.0024662629 New energy: -10089.8743124343 LBFGS step = 0.002466263 Function value and RMS = -10089.8743124343 0.0015803607 after 2989 LBFGS steps Proposed step size: 0.0003159124 New energy: -10089.8743138956 LBFGS step = 0.000315912 Function value and RMS = -10089.8743138956 0.0003275295 after 2990 LBFGS steps Proposed step size: 0.0000351316 New energy: -10089.8743140493 LBFGS step = 0.000035132 Function value and RMS = -10089.8743140493 0.0002430533 after 2991 LBFGS steps Proposed step size: 0.0006988840 New energy: -10089.8743146323 LBFGS step = 0.000698884 Function value and RMS = -10089.8743146323 0.0003228767 after 2992 LBFGS steps Proposed step size: 0.0010703347 New energy: -10089.8743151575 LBFGS step = 0.001070335 Function value and RMS = -10089.8743151575 0.0004302511 after 2993 LBFGS steps Proposed step size: 0.0024076542 New energy: -10089.8743155347 LBFGS step = 0.002407654 Function value and RMS = -10089.8743155347 0.0006690325 after 2994 LBFGS steps Proposed step size: 0.0000550268 New energy: -10089.8743160851 LBFGS step = 0.000055027 Function value and RMS = -10089.8743160851 0.0002819427 after 2995 LBFGS steps Proposed step size: 0.0001565551 New energy: -10089.8743163459 LBFGS step = 0.000156555 Function value and RMS = -10089.8743163459 0.0003078271 after 2996 LBFGS steps Proposed step size: 0.0006774326 New energy: -10089.8743168367 LBFGS step = 0.000677433 Function value and RMS = -10089.8743168367 0.0003911875 after 2997 LBFGS steps Proposed step size: 0.0018708784 New energy: -10089.8743169466 LBFGS step = 0.001870878 Function value and RMS = -10089.8743169466 0.0010587900 after 2998 LBFGS steps Proposed step size: 0.0004515904 New energy: -10089.8743176972 LBFGS step = 0.000451590 Function value and RMS = -10089.8743176972 0.0003532211 after 2999 LBFGS steps Proposed step size: 0.0005319115 New energy: -10089.8743179906 LBFGS step = 0.000531911 Function value and RMS = -10089.8743179906 0.0002581439 after 3000 LBFGS steps Proposed step size: 0.0010206901 New energy: -10089.8743183129 LBFGS step = 0.001020690 Function value and RMS = -10089.8743183129 0.0003374074 after 3001 LBFGS steps Proposed step size: 0.0014934110 New energy: -10089.8743188968 LBFGS step = 0.001493411 Function value and RMS = -10089.8743188968 0.0004192401 after 3002 LBFGS steps Proposed step size: 0.0034188664 New energy: -10089.8743187701 LBFGS step = 0.003418866 Function value and RMS = -10089.8743187701 0.0011945181 after 3003 LBFGS steps Proposed step size: 0.0004179950 New energy: -10089.8743198672 LBFGS step = 0.000417995 Function value and RMS = -10089.8743198672 0.0003205896 after 3004 LBFGS steps Proposed step size: 0.0001265792 New energy: -10089.8743201066 LBFGS step = 0.000126579 Function value and RMS = -10089.8743201066 0.0002613218 after 3005 LBFGS steps Proposed step size: 0.0004556318 New energy: -10089.8743204568 LBFGS step = 0.000455632 Function value and RMS = -10089.8743204568 0.0003334947 after 3006 LBFGS steps Proposed step size: 0.0012434579 New energy: -10089.8743209587 LBFGS step = 0.001243458 Function value and RMS = -10089.8743209587 0.0004845477 after 3007 LBFGS steps Proposed step size: 0.0025800322 New energy: -10089.8743215278 LBFGS step = 0.002580032 Function value and RMS = -10089.8743215278 0.0005440754 after 3008 LBFGS steps Proposed step size: 0.0007491710 New energy: -10089.8743219944 LBFGS step = 0.000749171 Function value and RMS = -10089.8743219944 0.0002977789 after 3009 LBFGS steps Proposed step size: 0.0010557872 New energy: -10089.8743224461 LBFGS step = 0.001055787 Function value and RMS = -10089.8743224461 0.0003674444 after 3010 LBFGS steps Proposed step size: 0.0010096800 New energy: -10089.8743228968 LBFGS step = 0.001009680 Function value and RMS = -10089.8743228968 0.0004223616 after 3011 LBFGS steps Proposed step size: 0.0028612602 New energy: -10089.8743231501 LBFGS step = 0.002861260 Function value and RMS = -10089.8743231501 0.0010346339 after 3012 LBFGS steps Proposed step size: 0.0000380265 New energy: -10089.8743239408 LBFGS step = 0.000038026 Function value and RMS = -10089.8743239408 0.0003110999 after 3013 LBFGS steps Proposed step size: 0.0000276964 New energy: -10089.8743241513 LBFGS step = 0.000027696 Function value and RMS = -10089.8743241513 0.0002776743 after 3014 LBFGS steps Proposed step size: 0.0006252049 New energy: -10089.8743245639 LBFGS step = 0.000625205 Function value and RMS = -10089.8743245639 0.0003654194 after 3015 LBFGS steps Proposed step size: 0.0015249109 New energy: -10089.8743251236 LBFGS step = 0.001524911 Function value and RMS = -10089.8743251236 0.0005004318 after 3016 LBFGS steps Proposed step size: 0.0025360516 New energy: -10089.8743257038 LBFGS step = 0.002536052 Function value and RMS = -10089.8743257038 0.0004985296 after 3017 LBFGS steps Proposed step size: 0.0005740762 New energy: -10089.8743259525 LBFGS step = 0.000574076 Function value and RMS = -10089.8743259525 0.0002831859 after 3018 LBFGS steps Proposed step size: 0.0008272371 New energy: -10089.8743264098 LBFGS step = 0.000827237 Function value and RMS = -10089.8743264098 0.0003603194 after 3019 LBFGS steps Proposed step size: 0.0008878621 New energy: -10089.8743268177 LBFGS step = 0.000887862 Function value and RMS = -10089.8743268177 0.0004389328 after 3020 LBFGS steps Proposed step size: 0.0022658548 New energy: -10089.8743273728 LBFGS step = 0.002265855 Function value and RMS = -10089.8743273728 0.0005596017 after 3021 LBFGS steps Proposed step size: 0.0009448028 New energy: -10089.8743278636 LBFGS step = 0.000944803 Function value and RMS = -10089.8743278636 0.0003785398 after 3022 LBFGS steps Proposed step size: 0.0003801201 New energy: -10089.8743281523 LBFGS step = 0.000380120 Function value and RMS = -10089.8743281523 0.0003343408 after 3023 LBFGS steps Proposed step size: 0.0006717681 New energy: -10089.8743285416 LBFGS step = 0.000671768 Function value and RMS = -10089.8743285416 0.0003895530 after 3024 LBFGS steps Proposed step size: 0.0015431753 New energy: -10089.8743290910 LBFGS step = 0.001543175 Function value and RMS = -10089.8743290910 0.0005430471 after 3025 LBFGS steps Proposed step size: 0.0016882415 New energy: -10089.8743295996 LBFGS step = 0.001688241 Function value and RMS = -10089.8743295996 0.0003878952 after 3026 LBFGS steps Proposed step size: 0.0010599042 New energy: -10089.8743301099 LBFGS step = 0.001059904 Function value and RMS = -10089.8743301099 0.0003043124 after 3027 LBFGS steps Proposed step size: 0.0009435812 New energy: -10089.8743304210 LBFGS step = 0.000943581 Function value and RMS = -10089.8743304210 0.0003724231 after 3028 LBFGS steps Proposed step size: 0.0008823359 New energy: -10089.8743307861 LBFGS step = 0.000882336 Function value and RMS = -10089.8743307861 0.0004149902 after 3029 LBFGS steps Proposed step size: 0.0009396851 New energy: -10089.8743312992 LBFGS step = 0.000939685 Function value and RMS = -10089.8743312992 0.0003429976 after 3030 LBFGS steps Proposed step size: 0.0013651191 New energy: -10089.8743317034 LBFGS step = 0.001365119 Function value and RMS = -10089.8743317034 0.0005030324 after 3031 LBFGS steps Proposed step size: 0.0008910674 New energy: -10089.8743321998 LBFGS step = 0.000891067 Function value and RMS = -10089.8743321998 0.0003755845 after 3032 LBFGS steps Proposed step size: 0.0006112756 New energy: -10089.8743325835 LBFGS step = 0.000611276 Function value and RMS = -10089.8743325835 0.0003529847 after 3033 LBFGS steps Proposed step size: 0.0017265071 New energy: -10089.8743330278 LBFGS step = 0.001726507 Function value and RMS = -10089.8743330278 0.0006906911 after 3034 LBFGS steps Proposed step size: 0.0009013505 New energy: -10089.8743334534 LBFGS step = 0.000901350 Function value and RMS = -10089.8743334534 0.0003236661 after 3035 LBFGS steps Proposed step size: 0.0002120923 New energy: -10089.8743336275 LBFGS step = 0.000212092 Function value and RMS = -10089.8743336275 0.0002911654 after 3036 LBFGS steps Proposed step size: 0.0011467314 New energy: -10089.8743341891 LBFGS step = 0.001146731 Function value and RMS = -10089.8743341891 0.0003665711 after 3037 LBFGS steps Proposed step size: 0.0016931994 New energy: -10089.8743342981 LBFGS step = 0.001693199 Function value and RMS = -10089.8743342981 0.0009425756 after 3038 LBFGS steps Proposed step size: 0.0001277168 New energy: -10089.8743347730 LBFGS step = 0.000127717 Function value and RMS = -10089.8743347730 0.0003304785 after 3039 LBFGS steps Proposed step size: 0.0002724375 New energy: -10089.8743349733 LBFGS step = 0.000272438 Function value and RMS = -10089.8743349733 0.0002314443 after 3040 LBFGS steps Proposed step size: 0.0007657065 New energy: -10089.8743353318 LBFGS step = 0.000765706 Function value and RMS = -10089.8743353318 0.0003155532 after 3041 LBFGS steps Proposed step size: 0.0010518992 New energy: -10089.8743357612 LBFGS step = 0.001051899 Function value and RMS = -10089.8743357612 0.0003536844 after 3042 LBFGS steps Proposed step size: 0.0022773561 New energy: -10089.8743362315 LBFGS step = 0.002277356 Function value and RMS = -10089.8743362315 0.0008737265 after 3043 LBFGS steps Proposed step size: 0.0011965174 New energy: -10089.8743369700 LBFGS step = 0.001196517 Function value and RMS = -10089.8743369700 0.0003060806 after 3044 LBFGS steps Proposed step size: 0.0000623433 New energy: -10089.8743372336 LBFGS step = 0.000062343 Function value and RMS = -10089.8743372336 0.0002281672 after 3045 LBFGS steps Proposed step size: 0.0004674196 New energy: -10089.8743376592 LBFGS step = 0.000467420 Function value and RMS = -10089.8743376592 0.0003513419 after 3046 LBFGS steps Proposed step size: 0.0010465607 New energy: -10089.8743378511 LBFGS step = 0.001046561 Function value and RMS = -10089.8743378511 0.0005839141 after 3047 LBFGS steps Proposed step size: 0.0003439820 New energy: -10089.8743382208 LBFGS step = 0.000343982 Function value and RMS = -10089.8743382208 0.0003096851 after 3048 LBFGS steps Proposed step size: 0.0009643799 New energy: -10089.8743386259 LBFGS step = 0.000964380 Function value and RMS = -10089.8743386259 0.0002598281 after 3049 LBFGS steps Proposed step size: 0.0007112304 New energy: -10089.8743388262 LBFGS step = 0.000711230 Function value and RMS = -10089.8743388262 0.0002922160 after 3050 LBFGS steps Proposed step size: 0.0017982491 New energy: -10089.8743392546 LBFGS step = 0.001798249 Function value and RMS = -10089.8743392546 0.0007654057 after 3051 LBFGS steps Proposed step size: 0.0013155041 New energy: -10089.8743398497 LBFGS step = 0.001315504 Function value and RMS = -10089.8743398497 0.0002832960 after 3052 LBFGS steps Proposed step size: 0.0000433780 New energy: -10089.8743400844 LBFGS step = 0.000043378 Function value and RMS = -10089.8743400844 0.0002331159 after 3053 LBFGS steps Proposed step size: 0.0004144554 New energy: -10089.8743404793 LBFGS step = 0.000414455 Function value and RMS = -10089.8743404793 0.0003243540 after 3054 LBFGS steps Proposed step size: 0.0010539972 New energy: -10089.8743406469 LBFGS step = 0.001053997 Function value and RMS = -10089.8743406469 0.0008005911 after 3055 LBFGS steps Proposed step size: 0.0001806867 New energy: -10089.8743410688 LBFGS step = 0.000180687 Function value and RMS = -10089.8743410688 0.0003126852 after 3056 LBFGS steps Proposed step size: 0.0005410922 New energy: -10089.8743414292 LBFGS step = 0.000541092 Function value and RMS = -10089.8743414292 0.0002329586 after 3057 LBFGS steps Proposed step size: 0.0008651962 New energy: -10089.8743416844 LBFGS step = 0.000865196 Function value and RMS = -10089.8743416844 0.0002971509 after 3058 LBFGS steps Proposed step size: 0.0010685865 New energy: -10089.8743420728 LBFGS step = 0.001068587 Function value and RMS = -10089.8743420728 0.0003378937 after 3059 LBFGS steps Proposed step size: 0.0028411052 New energy: -10089.8743415847 LBFGS step = 0.002841105 Function value and RMS = -10089.8743415847 0.0015089617 after 3060 LBFGS steps Proposed step size: 0.0006904863 New energy: -10089.8743428718 LBFGS step = 0.000690486 Function value and RMS = -10089.8743428718 0.0002852642 after 3061 LBFGS steps Proposed step size: 0.0001495824 New energy: -10089.8743430600 LBFGS step = 0.000149582 Function value and RMS = -10089.8743430600 0.0002142847 after 3062 LBFGS steps Proposed step size: 0.0003307316 New energy: -10089.8743434660 LBFGS step = 0.000330732 Function value and RMS = -10089.8743434660 0.0002760592 after 3063 LBFGS steps Proposed step size: 0.0008223980 New energy: -10089.8743438050 LBFGS step = 0.000822398 Function value and RMS = -10089.8743438050 0.0004371088 after 3064 LBFGS steps Proposed step size: 0.0017419885 New energy: -10089.8743442688 LBFGS step = 0.001741989 Function value and RMS = -10089.8743442688 0.0003748753 after 3065 LBFGS steps Proposed step size: 0.0007095804 New energy: -10089.8743446516 LBFGS step = 0.000709580 Function value and RMS = -10089.8743446516 0.0002528836 after 3066 LBFGS steps Proposed step size: 0.0010810356 New energy: -10089.8743450223 LBFGS step = 0.001081036 Function value and RMS = -10089.8743450223 0.0003474190 after 3067 LBFGS steps Proposed step size: 0.0007862245 New energy: -10089.8743452756 LBFGS step = 0.000786224 Function value and RMS = -10089.8743452756 0.0004295281 after 3068 LBFGS steps Proposed step size: 0.0005015751 New energy: -10089.8743456127 LBFGS step = 0.000501575 Function value and RMS = -10089.8743456127 0.0003312322 after 3069 LBFGS steps Proposed step size: 0.0014199288 New energy: -10089.8743461343 LBFGS step = 0.001419929 Function value and RMS = -10089.8743461343 0.0004507786 after 3070 LBFGS steps Proposed step size: 0.0008069823 New energy: -10089.8743463922 LBFGS step = 0.000806982 Function value and RMS = -10089.8743463922 0.0004722075 after 3071 LBFGS steps Proposed step size: 0.0000448508 New energy: -10089.8743466409 LBFGS step = 0.000044851 Function value and RMS = -10089.8743466409 0.0002877297 after 3072 LBFGS steps Proposed step size: 0.0005560349 New energy: -10089.8743470265 LBFGS step = 0.000556035 Function value and RMS = -10089.8743470265 0.0002406249 after 3073 LBFGS steps Proposed step size: 0.0008256172 New energy: -10089.8743472304 LBFGS step = 0.000825617 Function value and RMS = -10089.8743472304 0.0002944432 after 3074 LBFGS steps Proposed step size: 0.0017793405 New energy: -10089.8743473580 LBFGS step = 0.001779341 Function value and RMS = -10089.8743473580 0.0009001284 after 3075 LBFGS steps Proposed step size: 0.0006179572 New energy: -10089.8743478945 LBFGS step = 0.000617957 Function value and RMS = -10089.8743478945 0.0002881553 after 3076 LBFGS steps Proposed step size: 0.0002956220 New energy: -10089.8743480751 LBFGS step = 0.000295622 Function value and RMS = -10089.8743480751 0.0002149883 after 3077 LBFGS steps Proposed step size: 0.0006324952 New energy: -10089.8743484234 LBFGS step = 0.000632495 Function value and RMS = -10089.8743484234 0.0002893824 after 3078 LBFGS steps Proposed step size: 0.0010189663 New energy: -10089.8743489273 LBFGS step = 0.001018966 Function value and RMS = -10089.8743489273 0.0003460378 after 3079 LBFGS steps Proposed step size: 0.0028238472 New energy: -10089.8743486218 LBFGS step = 0.002823847 Function value and RMS = -10089.8743486218 0.0012609311 after 3080 LBFGS steps Proposed step size: 0.0004856220 New energy: -10089.8743496304 LBFGS step = 0.000485622 Function value and RMS = -10089.8743496304 0.0002678258 after 3081 LBFGS steps Proposed step size: 0.0000231117 New energy: -10089.8743497999 LBFGS step = 0.000023112 Function value and RMS = -10089.8743497999 0.0002244975 after 3082 LBFGS steps Proposed step size: 0.0006290353 New energy: -10089.8743502209 LBFGS step = 0.000629035 Function value and RMS = -10089.8743502209 0.0002875253 after 3083 LBFGS steps Proposed step size: 0.0012469021 New energy: -10089.8743506279 LBFGS step = 0.001246902 Function value and RMS = -10089.8743506279 0.0005430077 after 3084 LBFGS steps Proposed step size: 0.0014121515 New energy: -10089.8743510079 LBFGS step = 0.001412151 Function value and RMS = -10089.8743510079 0.0003215403 after 3085 LBFGS steps Proposed step size: 0.0007519019 New energy: -10089.8743512444 LBFGS step = 0.000751902 Function value and RMS = -10089.8743512444 0.0002484014 after 3086 LBFGS steps Proposed step size: 0.0013223909 New energy: -10089.8743517408 LBFGS step = 0.001322391 Function value and RMS = -10089.8743517408 0.0004144295 after 3087 LBFGS steps Proposed step size: 0.0009521426 New energy: -10089.8743520025 LBFGS step = 0.000952143 Function value and RMS = -10089.8743520025 0.0004789909 after 3088 LBFGS steps Proposed step size: 0.0002163866 New energy: -10089.8743522661 LBFGS step = 0.000216387 Function value and RMS = -10089.8743522661 0.0003224975 after 3089 LBFGS steps Proposed step size: 0.0007792372 New energy: -10089.8743528454 LBFGS step = 0.000779237 Function value and RMS = -10089.8743528454 0.0002942895 after 3090 LBFGS steps Proposed step size: 0.0005920252 New energy: -10089.8743530028 LBFGS step = 0.000592025 Function value and RMS = -10089.8743530028 0.0003647030 after 3091 LBFGS steps Proposed step size: 0.0009148448 New energy: -10089.8743533632 LBFGS step = 0.000914845 Function value and RMS = -10089.8743533632 0.0003401401 after 3092 LBFGS steps Proposed step size: 0.0023547867 New energy: -10089.8743533241 LBFGS step = 0.002354787 Function value and RMS = -10089.8743533241 0.0011227238 after 3093 LBFGS steps Proposed step size: 0.0001545931 New energy: -10089.8743540328 LBFGS step = 0.000154593 Function value and RMS = -10089.8743540328 0.0002620222 after 3094 LBFGS steps Proposed step size: 0.0000768426 New energy: -10089.8743542414 LBFGS step = 0.000076843 Function value and RMS = -10089.8743542414 0.0001997354 after 3095 LBFGS steps Proposed step size: 0.0005144134 New energy: -10089.8743545637 LBFGS step = 0.000514413 Function value and RMS = -10089.8743545637 0.0002745996 after 3096 LBFGS steps Proposed step size: 0.0008751078 New energy: -10089.8743548859 LBFGS step = 0.000875108 Function value and RMS = -10089.8743548859 0.0003951961 after 3097 LBFGS steps Proposed step size: 0.0016025706 New energy: -10089.8743553087 LBFGS step = 0.001602571 Function value and RMS = -10089.8743553087 0.0003099940 after 3098 LBFGS steps Proposed step size: 0.0007188476 New energy: -10089.8743555713 LBFGS step = 0.000718848 Function value and RMS = -10089.8743555713 0.0002559670 after 3099 LBFGS steps Proposed step size: 0.0009520791 New energy: -10089.8743559634 LBFGS step = 0.000952079 Function value and RMS = -10089.8743559634 0.0003284183 after 3100 LBFGS steps Proposed step size: 0.0003946082 New energy: -10089.8743561171 LBFGS step = 0.000394608 Function value and RMS = -10089.8743561171 0.0003500093 after 3101 LBFGS steps Proposed step size: 0.0003319430 New energy: -10089.8743564012 LBFGS step = 0.000331943 Function value and RMS = -10089.8743564012 0.0002884253 after 3102 LBFGS steps Proposed step size: 0.0010081265 New energy: -10089.8743568091 LBFGS step = 0.001008126 Function value and RMS = -10089.8743568091 0.0004924645 after 3103 LBFGS steps Proposed step size: 0.0006632614 New energy: -10089.8743570512 LBFGS step = 0.000663261 Function value and RMS = -10089.8743570512 0.0003269765 after 3104 LBFGS steps Proposed step size: 0.0003351650 New energy: -10089.8743572924 LBFGS step = 0.000335165 Function value and RMS = -10089.8743572924 0.0002787955 after 3105 LBFGS steps Proposed step size: 0.0012936271 New energy: -10089.8743576342 LBFGS step = 0.001293627 Function value and RMS = -10089.8743576342 0.0003683836 after 3106 LBFGS steps Proposed step size: 0.0008767531 New energy: -10089.8743579080 LBFGS step = 0.000876753 Function value and RMS = -10089.8743579080 0.0004720561 after 3107 LBFGS steps Proposed step size: 0.0001775534 New energy: -10089.8743581120 LBFGS step = 0.000177553 Function value and RMS = -10089.8743581120 0.0002944678 after 3108 LBFGS steps Proposed step size: 0.0005947402 New energy: -10089.8743584426 LBFGS step = 0.000594740 Function value and RMS = -10089.8743584426 0.0002523273 after 3109 LBFGS steps Proposed step size: 0.0005071997 New energy: -10089.8743586587 LBFGS step = 0.000507200 Function value and RMS = -10089.8743586587 0.0002838210 after 3110 LBFGS steps Proposed step size: 0.0017677304 New energy: -10089.8743588626 LBFGS step = 0.001767730 Function value and RMS = -10089.8743588626 0.0008554214 after 3111 LBFGS steps Proposed step size: 0.0003728999 New energy: -10089.8743593870 LBFGS step = 0.000372900 Function value and RMS = -10089.8743593870 0.0002538186 after 3112 LBFGS steps Proposed step size: 0.0000800473 New energy: -10089.8743594969 LBFGS step = 0.000080047 Function value and RMS = -10089.8743594969 0.0002099177 after 3113 LBFGS steps Proposed step size: 0.0005379459 New energy: -10089.8743598517 LBFGS step = 0.000537946 Function value and RMS = -10089.8743598517 0.0002787502 after 3114 LBFGS steps Proposed step size: 0.0008284872 New energy: -10089.8743602270 LBFGS step = 0.000828487 Function value and RMS = -10089.8743602270 0.0004104468 after 3115 LBFGS steps Proposed step size: 0.0013713995 New energy: -10089.8743605865 LBFGS step = 0.001371400 Function value and RMS = -10089.8743605865 0.0003436013 after 3116 LBFGS steps Proposed step size: 0.0004945751 New energy: -10089.8743608454 LBFGS step = 0.000494575 Function value and RMS = -10089.8743608454 0.0002454128 after 3117 LBFGS steps Proposed step size: 0.0008730560 New energy: -10089.8743612068 LBFGS step = 0.000873056 Function value and RMS = -10089.8743612068 0.0003352869 after 3118 LBFGS steps Proposed step size: 0.0007156631 New energy: -10089.8743615244 LBFGS step = 0.000715663 Function value and RMS = -10089.8743615244 0.0004188769 after 3119 LBFGS steps Proposed step size: 0.0009213828 New energy: -10089.8743619174 LBFGS step = 0.000921383 Function value and RMS = -10089.8743619174 0.0003219276 after 3120 LBFGS steps Proposed step size: 0.0018682664 New energy: -10089.8743622713 LBFGS step = 0.001868266 Function value and RMS = -10089.8743622713 0.0005851341 after 3121 LBFGS steps Proposed step size: 0.0004677093 New energy: -10089.8743626364 LBFGS step = 0.000467709 Function value and RMS = -10089.8743626364 0.0003200241 after 3122 LBFGS steps Proposed step size: 0.0001083295 New energy: -10089.8743629390 LBFGS step = 0.000108330 Function value and RMS = -10089.8743629390 0.0002835700 after 3123 LBFGS steps Proposed step size: 0.0008846474 New energy: -10089.8743633730 LBFGS step = 0.000884647 Function value and RMS = -10089.8743633730 0.0003867721 after 3124 LBFGS steps Proposed step size: 0.0012723878 New energy: -10089.8743634745 LBFGS step = 0.001272388 Function value and RMS = -10089.8743634745 0.0006252842 after 3125 LBFGS steps Proposed step size: 0.0000135468 New energy: -10089.8743637614 LBFGS step = 0.000013547 Function value and RMS = -10089.8743637614 0.0002674459 after 3126 LBFGS steps Proposed step size: 0.0003405819 New energy: -10089.8743639691 LBFGS step = 0.000340582 Function value and RMS = -10089.8743639691 0.0002089043 after 3127 LBFGS steps Proposed step size: 0.0006532498 New energy: -10089.8743641470 LBFGS step = 0.000653250 Function value and RMS = -10089.8743641470 0.0002783572 after 3128 LBFGS steps Proposed step size: 0.0008884085 New energy: -10089.8743645791 LBFGS step = 0.000888409 Function value and RMS = -10089.8743645791 0.0003104528 after 3129 LBFGS steps Proposed step size: 0.0021688751 New energy: -10089.8743639328 LBFGS step = 0.002168875 Function value and RMS = -10089.8743639328 0.0013532932 after 3130 LBFGS steps Proposed step size: 0.0006658267 New energy: -10089.8743650792 LBFGS step = 0.000665827 Function value and RMS = -10089.8743650792 0.0002452671 after 3131 LBFGS steps Proposed step size: 0.0000435130 New energy: -10089.8743651919 LBFGS step = 0.000043513 Function value and RMS = -10089.8743651919 0.0001877049 after 3132 LBFGS steps Proposed step size: 0.0003728117 New energy: -10089.8743655868 LBFGS step = 0.000372812 Function value and RMS = -10089.8743655868 0.0002531835 after 3133 LBFGS steps Proposed step size: 0.0006735476 New energy: -10089.8743658317 LBFGS step = 0.000673548 Function value and RMS = -10089.8743658317 0.0003477386 after 3134 LBFGS steps Proposed step size: 0.0016701696 New energy: -10089.8743661651 LBFGS step = 0.001670170 Function value and RMS = -10089.8743661651 0.0004428277 after 3135 LBFGS steps Proposed step size: 0.0002451367 New energy: -10089.8743663989 LBFGS step = 0.000245137 Function value and RMS = -10089.8743663989 0.0002174131 after 3136 LBFGS steps Proposed step size: 0.0002902489 New energy: -10089.8743666625 LBFGS step = 0.000290249 Function value and RMS = -10089.8743666625 0.0002550027 after 3137 LBFGS steps Proposed step size: 0.0005219375 New energy: -10089.8743668860 LBFGS step = 0.000521937 Function value and RMS = -10089.8743668860 0.0003097440 after 3138 LBFGS steps Proposed step size: 0.0013213000 New energy: -10089.8743669214 LBFGS step = 0.001321300 Function value and RMS = -10089.8743669214 0.0007563962 after 3139 LBFGS steps Proposed step size: 0.0002236201 New energy: -10089.8743674085 LBFGS step = 0.000223620 Function value and RMS = -10089.8743674085 0.0002461814 after 3140 LBFGS steps Proposed step size: 0.0002069393 New energy: -10089.8743675910 LBFGS step = 0.000206939 Function value and RMS = -10089.8743675910 0.0002045590 after 3141 LBFGS steps Proposed step size: 0.0005073655 New energy: -10089.8743677707 LBFGS step = 0.000507366 Function value and RMS = -10089.8743677707 0.0002689517 after 3142 LBFGS steps Proposed step size: 0.0009216391 New energy: -10089.8743681507 LBFGS step = 0.000921639 Function value and RMS = -10089.8743681507 0.0003556264 after 3143 LBFGS steps Proposed step size: 0.0017218229 New energy: -10089.8743683146 LBFGS step = 0.001721823 Function value and RMS = -10089.8743683146 0.0005945312 after 3144 LBFGS steps Proposed step size: 0.0001183216 New energy: -10089.8743686359 LBFGS step = 0.000118322 Function value and RMS = -10089.8743686359 0.0002160634 after 3145 LBFGS steps Proposed step size: 0.0000317693 New energy: -10089.8743687244 LBFGS step = 0.000031769 Function value and RMS = -10089.8743687244 0.0002213330 after 3146 LBFGS steps Proposed step size: 0.0003226376 New energy: -10089.8743689628 LBFGS step = 0.000322638 Function value and RMS = -10089.8743689628 0.0002838339 after 3147 LBFGS steps Proposed step size: 0.0009306679 New energy: -10089.8743692962 LBFGS step = 0.000930668 Function value and RMS = -10089.8743692962 0.0004372511 after 3148 LBFGS steps Proposed step size: 0.0013257672 New energy: -10089.8743695468 LBFGS step = 0.001325767 Function value and RMS = -10089.8743695468 0.0003546392 after 3149 LBFGS steps Proposed step size: 0.0002007296 New energy: -10089.8743697321 LBFGS step = 0.000200730 Function value and RMS = -10089.8743697321 0.0001967279 after 3150 LBFGS steps Proposed step size: 0.0004277627 New energy: -10089.8743699174 LBFGS step = 0.000427763 Function value and RMS = -10089.8743699174 0.0002481776 after 3151 LBFGS steps Proposed step size: 0.0004511842 New energy: -10089.8743701773 LBFGS step = 0.000451184 Function value and RMS = -10089.8743701773 0.0002985389 after 3152 LBFGS steps Proposed step size: 0.0012592303 New energy: -10089.8743704166 LBFGS step = 0.001259230 Function value and RMS = -10089.8743704166 0.0004173364 after 3153 LBFGS steps Proposed step size: 0.0006315802 New energy: -10089.8743707063 LBFGS step = 0.000631580 Function value and RMS = -10089.8743707063 0.0002983380 after 3154 LBFGS steps Proposed step size: 0.0002209795 New energy: -10089.8743709140 LBFGS step = 0.000220980 Function value and RMS = -10089.8743709140 0.0002490683 after 3155 LBFGS steps Proposed step size: 0.0003740255 New energy: -10089.8743711142 LBFGS step = 0.000374026 Function value and RMS = -10089.8743711142 0.0002902439 after 3156 LBFGS steps Proposed step size: 0.0007048205 New energy: -10089.8743713219 LBFGS step = 0.000704820 Function value and RMS = -10089.8743713219 0.0003393338 after 3157 LBFGS steps Proposed step size: 0.0007879036 New energy: -10089.8743716180 LBFGS step = 0.000787904 Function value and RMS = -10089.8743716180 0.0002559770 after 3158 LBFGS steps Proposed step size: 0.0008609460 New energy: -10089.8743717903 LBFGS step = 0.000860946 Function value and RMS = -10089.8743717903 0.0003108604 after 3159 LBFGS steps Proposed step size: 0.0004258796 New energy: -10089.8743720418 LBFGS step = 0.000425880 Function value and RMS = -10089.8743720418 0.0002657694 after 3160 LBFGS steps Proposed step size: 0.0003797100 New energy: -10089.8743721992 LBFGS step = 0.000379710 Function value and RMS = -10089.8743721992 0.0002613408 after 3161 LBFGS steps Proposed step size: 0.0006562865 New energy: -10089.8743724255 LBFGS step = 0.000656286 Function value and RMS = -10089.8743724255 0.0004100453 after 3162 LBFGS steps Proposed step size: 0.0004086441 New energy: -10089.8743726397 LBFGS step = 0.000408644 Function value and RMS = -10089.8743726397 0.0002261816 after 3163 LBFGS steps Proposed step size: 0.0003054621 New energy: -10089.8743727589 LBFGS step = 0.000305462 Function value and RMS = -10089.8743727589 0.0002291662 after 3164 LBFGS steps Proposed step size: 0.0006107409 New energy: -10089.8743729871 LBFGS step = 0.000610741 Function value and RMS = -10089.8743729871 0.0002883286 after 3165 LBFGS steps Proposed step size: 0.0010024116 New energy: -10089.8743732031 LBFGS step = 0.001002412 Function value and RMS = -10089.8743732031 0.0005580362 after 3166 LBFGS steps Proposed step size: 0.0002273433 New energy: -10089.8743734816 LBFGS step = 0.000227343 Function value and RMS = -10089.8743734816 0.0002604142 after 3167 LBFGS steps Proposed step size: 0.0003182837 New energy: -10089.8743735943 LBFGS step = 0.000318284 Function value and RMS = -10089.8743735943 0.0002051525 after 3168 LBFGS steps Proposed step size: 0.0003964637 New energy: -10089.8743737834 LBFGS step = 0.000396464 Function value and RMS = -10089.8743737834 0.0002544380 after 3169 LBFGS steps Proposed step size: 0.0007822797 New energy: -10089.8743740683 LBFGS step = 0.000782280 Function value and RMS = -10089.8743740683 0.0003067532 after 3170 LBFGS steps Proposed step size: 0.0017374318 New energy: -10089.8743739910 LBFGS step = 0.001737432 Function value and RMS = -10089.8743739910 0.0008474125 after 3171 LBFGS steps Proposed step size: 0.0003810829 New energy: -10089.8743744679 LBFGS step = 0.000381083 Function value and RMS = -10089.8743744679 0.0002100111 after 3172 LBFGS steps Proposed step size: 0.0000138492 New energy: -10089.8743746923 LBFGS step = 0.000013849 Function value and RMS = -10089.8743746923 0.0001840300 after 3173 LBFGS steps Proposed step size: 0.0004028553 New energy: -10089.8743749103 LBFGS step = 0.000402855 Function value and RMS = -10089.8743749103 0.0002552726 after 3174 LBFGS steps Proposed step size: 0.0007867357 New energy: -10089.8743751822 LBFGS step = 0.000786736 Function value and RMS = -10089.8743751822 0.0003663369 after 3175 LBFGS steps Proposed step size: 0.0014645180 New energy: -10089.8743753973 LBFGS step = 0.001464518 Function value and RMS = -10089.8743753973 0.0003489675 after 3176 LBFGS steps Proposed step size: 0.0003029260 New energy: -10089.8743756134 LBFGS step = 0.000302926 Function value and RMS = -10089.8743756134 0.0001995362 after 3177 LBFGS steps Proposed step size: 0.0004583080 New energy: -10089.8743759254 LBFGS step = 0.000458308 Function value and RMS = -10089.8743759254 0.0002618717 after 3178 LBFGS steps Proposed step size: 0.0005232401 New energy: -10089.8743761294 LBFGS step = 0.000523240 Function value and RMS = -10089.8743761294 0.0003351842 after 3179 LBFGS steps Proposed step size: 0.0010579700 New energy: -10089.8743764414 LBFGS step = 0.001057970 Function value and RMS = -10089.8743764414 0.0003040781 after 3180 LBFGS steps Proposed step size: 0.0005924085 New energy: -10089.8743766649 LBFGS step = 0.000592409 Function value and RMS = -10089.8743766649 0.0002818964 after 3181 LBFGS steps Proposed step size: 0.0005632044 New energy: -10089.8743768809 LBFGS step = 0.000563204 Function value and RMS = -10089.8743768809 0.0002690056 after 3182 LBFGS steps Proposed step size: 0.0003346931 New energy: -10089.8743771221 LBFGS step = 0.000334693 Function value and RMS = -10089.8743771221 0.0002707879 after 3183 LBFGS steps Proposed step size: 0.0006018504 New energy: -10089.8743774006 LBFGS step = 0.000601850 Function value and RMS = -10089.8743774006 0.0002980750 after 3184 LBFGS steps Proposed step size: 0.0008641029 New energy: -10089.8743775627 LBFGS step = 0.000864103 Function value and RMS = -10089.8743775627 0.0003591031 after 3185 LBFGS steps Proposed step size: 0.0001408833 New energy: -10089.8743777871 LBFGS step = 0.000140883 Function value and RMS = -10089.8743777871 0.0002163034 after 3186 LBFGS steps Proposed step size: 0.0002597262 New energy: -10089.8743780050 LBFGS step = 0.000259726 Function value and RMS = -10089.8743780050 0.0002287583 after 3187 LBFGS steps Proposed step size: 0.0004659894 New energy: -10089.8743781680 LBFGS step = 0.000465989 Function value and RMS = -10089.8743781680 0.0002793252 after 3188 LBFGS steps Proposed step size: 0.0009967428 New energy: -10089.8743783217 LBFGS step = 0.000996743 Function value and RMS = -10089.8743783217 0.0005710946 after 3189 LBFGS steps Proposed step size: 0.0002712127 New energy: -10089.8743786421 LBFGS step = 0.000271213 Function value and RMS = -10089.8743786421 0.0002289999 after 3190 LBFGS steps Proposed step size: 0.0001811096 New energy: -10089.8743787725 LBFGS step = 0.000181110 Function value and RMS = -10089.8743787725 0.0002066313 after 3191 LBFGS steps Proposed step size: 0.0004407135 New energy: -10089.8743789550 LBFGS step = 0.000440713 Function value and RMS = -10089.8743789550 0.0002667194 after 3192 LBFGS steps Proposed step size: 0.0007961710 New energy: -10089.8743791804 LBFGS step = 0.000796171 Function value and RMS = -10089.8743791804 0.0004016986 after 3193 LBFGS steps Proposed step size: 0.0009090472 New energy: -10089.8743795063 LBFGS step = 0.000909047 Function value and RMS = -10089.8743795063 0.0002753790 after 3194 LBFGS steps Proposed step size: 0.0003993191 New energy: -10089.8743797252 LBFGS step = 0.000399319 Function value and RMS = -10089.8743797252 0.0002192492 after 3195 LBFGS steps Proposed step size: 0.0005298241 New energy: -10089.8743799888 LBFGS step = 0.000529824 Function value and RMS = -10089.8743799888 0.0002931501 after 3196 LBFGS steps Proposed step size: 0.0004049085 New energy: -10089.8743801909 LBFGS step = 0.000404908 Function value and RMS = -10089.8743801909 0.0003132989 after 3197 LBFGS steps Proposed step size: 0.0006854328 New energy: -10089.8743804274 LBFGS step = 0.000685433 Function value and RMS = -10089.8743804274 0.0002574199 after 3198 LBFGS steps Proposed step size: 0.0008416607 New energy: -10089.8743806593 LBFGS step = 0.000841661 Function value and RMS = -10089.8743806593 0.0003248945 after 3199 LBFGS steps Proposed step size: 0.0004523951 New energy: -10089.8743808903 LBFGS step = 0.000452395 Function value and RMS = -10089.8743808903 0.0002697572 after 3200 LBFGS steps Proposed step size: 0.0005827387 New energy: -10089.8743811008 LBFGS step = 0.000582739 Function value and RMS = -10089.8743811008 0.0002711107 after 3201 LBFGS steps Proposed step size: 0.0007360247 New energy: -10089.8743813979 LBFGS step = 0.000736025 Function value and RMS = -10089.8743813979 0.0003579673 after 3202 LBFGS steps Proposed step size: 0.0005581354 New energy: -10089.8743816214 LBFGS step = 0.000558135 Function value and RMS = -10089.8743816214 0.0002481256 after 3203 LBFGS steps Proposed step size: 0.0004048015 New energy: -10089.8743817704 LBFGS step = 0.000404802 Function value and RMS = -10089.8743817704 0.0002384855 after 3204 LBFGS steps Proposed step size: 0.0005074357 New energy: -10089.8743820079 LBFGS step = 0.000507436 Function value and RMS = -10089.8743820079 0.0002761129 after 3205 LBFGS steps Proposed step size: 0.0008157883 New energy: -10089.8743822007 LBFGS step = 0.000815788 Function value and RMS = -10089.8743822007 0.0004530887 after 3206 LBFGS steps Proposed step size: 0.0004770162 New energy: -10089.8743824326 LBFGS step = 0.000477016 Function value and RMS = -10089.8743824326 0.0002477546 after 3207 LBFGS steps Proposed step size: 0.0004740720 New energy: -10089.8743826644 LBFGS step = 0.000474072 Function value and RMS = -10089.8743826644 0.0002216569 after 3208 LBFGS steps Proposed step size: 0.0004944242 New energy: -10089.8743829541 LBFGS step = 0.000494424 Function value and RMS = -10089.8743829541 0.0002681867 after 3209 LBFGS steps Proposed step size: 0.0010478226 New energy: -10089.8743830984 LBFGS step = 0.001047823 Function value and RMS = -10089.8743830984 0.0005569880 after 3210 LBFGS steps Proposed step size: 0.0001787482 New energy: -10089.8743833583 LBFGS step = 0.000178748 Function value and RMS = -10089.8743833583 0.0002276173 after 3211 LBFGS steps Proposed step size: 0.0001731533 New energy: -10089.8743834430 LBFGS step = 0.000173153 Function value and RMS = -10089.8743834430 0.0002047700 after 3212 LBFGS steps Proposed step size: 0.0003979845 New energy: -10089.8743836600 LBFGS step = 0.000397985 Function value and RMS = -10089.8743836600 0.0002609456 after 3213 LBFGS steps Proposed step size: 0.0008087721 New energy: -10089.8743839422 LBFGS step = 0.000808772 Function value and RMS = -10089.8743839422 0.0003252880 after 3214 LBFGS steps Proposed step size: 0.0019165355 New energy: -10089.8743839273 LBFGS step = 0.001916536 Function value and RMS = -10089.8743839273 0.0007637688 after 3215 LBFGS steps Proposed step size: 0.0002457762 New energy: -10089.8743844135 LBFGS step = 0.000245776 Function value and RMS = -10089.8743844135 0.0002125138 after 3216 LBFGS steps Proposed step size: 0.0000358112 New energy: -10089.8743846677 LBFGS step = 0.000035811 Function value and RMS = -10089.8743846677 0.0001920559 after 3217 LBFGS steps Proposed step size: 0.0004474576 New energy: -10089.8743848279 LBFGS step = 0.000447458 Function value and RMS = -10089.8743848279 0.0002596205 after 3218 LBFGS steps Proposed step size: 0.0008362715 New energy: -10089.8743849834 LBFGS step = 0.000836271 Function value and RMS = -10089.8743849834 0.0004985604 after 3219 LBFGS steps Proposed step size: 0.0007581246 New energy: -10089.8743853075 LBFGS step = 0.000758125 Function value and RMS = -10089.8743853075 0.0002583578 after 3220 LBFGS steps Proposed step size: 0.0006366375 New energy: -10089.8743854864 LBFGS step = 0.000636637 Function value and RMS = -10089.8743854864 0.0002039802 after 3221 LBFGS steps Proposed step size: 0.0006541103 New energy: -10089.8743857276 LBFGS step = 0.000654110 Function value and RMS = -10089.8743857276 0.0002696541 after 3222 LBFGS steps Proposed step size: 0.0010008378 New energy: -10089.8743859306 LBFGS step = 0.001000838 Function value and RMS = -10089.8743859306 0.0004892298 after 3223 LBFGS steps Proposed step size: 0.0002477535 New energy: -10089.8743861187 LBFGS step = 0.000247754 Function value and RMS = -10089.8743861187 0.0002543707 after 3224 LBFGS steps Proposed step size: 0.0002468502 New energy: -10089.8743863618 LBFGS step = 0.000246850 Function value and RMS = -10089.8743863618 0.0002107981 after 3225 LBFGS steps Proposed step size: 0.0003343675 New energy: -10089.8743866058 LBFGS step = 0.000334368 Function value and RMS = -10089.8743866058 0.0002389407 after 3226 LBFGS steps Proposed step size: 0.0009073925 New energy: -10089.8743867576 LBFGS step = 0.000907393 Function value and RMS = -10089.8743867576 0.0004762590 after 3227 LBFGS steps Proposed step size: 0.0007621512 New energy: -10089.8743870538 LBFGS step = 0.000762151 Function value and RMS = -10089.8743870538 0.0002524140 after 3228 LBFGS steps Proposed step size: 0.0003979852 New energy: -10089.8743872289 LBFGS step = 0.000397985 Function value and RMS = -10089.8743872289 0.0002077461 after 3229 LBFGS steps Proposed step size: 0.0006898253 New energy: -10089.8743875073 LBFGS step = 0.000689825 Function value and RMS = -10089.8743875073 0.0002782733 after 3230 LBFGS steps Proposed step size: 0.0009370913 New energy: -10089.8743876740 LBFGS step = 0.000937091 Function value and RMS = -10089.8743876740 0.0005519285 after 3231 LBFGS steps Proposed step size: 0.0000808043 New energy: -10089.8743879013 LBFGS step = 0.000080804 Function value and RMS = -10089.8743879013 0.0002695616 after 3232 LBFGS steps Proposed step size: 0.0002949799 New energy: -10089.8743881304 LBFGS step = 0.000294980 Function value and RMS = -10089.8743881304 0.0002107655 after 3233 LBFGS steps Proposed step size: 0.0004429549 New energy: -10089.8743882794 LBFGS step = 0.000442955 Function value and RMS = -10089.8743882794 0.0002500804 after 3234 LBFGS steps Proposed step size: 0.0009276874 New energy: -10089.8743887320 LBFGS step = 0.000927687 Function value and RMS = -10089.8743887320 0.0002793335 after 3235 LBFGS steps Proposed step size: 0.0020663347 New energy: -10089.8743881192 LBFGS step = 0.002066335 Function value and RMS = -10089.8743881192 0.0012813465 after 3236 LBFGS steps Proposed step size: 0.0005740538 New energy: -10089.8743891241 LBFGS step = 0.000574054 Function value and RMS = -10089.8743891241 0.0002144400 after 3237 LBFGS steps Proposed step size: 0.0000215652 New energy: -10089.8743891530 LBFGS step = 0.000021565 Function value and RMS = -10089.8743891530 0.0001704837 after 3238 LBFGS steps Proposed step size: 0.0004614696 New energy: -10089.8743893737 LBFGS step = 0.000461470 Function value and RMS = -10089.8743893737 0.0002244941 after 3239 LBFGS steps Proposed step size: 0.0007347283 New energy: -10089.8743896047 LBFGS step = 0.000734728 Function value and RMS = -10089.8743896047 0.0003739372 after 3240 LBFGS steps Proposed step size: 0.0010850858 New energy: -10089.8743899586 LBFGS step = 0.001085086 Function value and RMS = -10089.8743899586 0.0002691210 after 3241 LBFGS steps Proposed step size: 0.0005365888 New energy: -10089.8743901253 LBFGS step = 0.000536589 Function value and RMS = -10089.8743901253 0.0002019581 after 3242 LBFGS steps Proposed step size: 0.0009930031 New energy: -10089.8743904522 LBFGS step = 0.000993003 Function value and RMS = -10089.8743904522 0.0003785176 after 3243 LBFGS steps Proposed step size: 0.0005907497 New energy: -10089.8743906738 LBFGS step = 0.000590750 Function value and RMS = -10089.8743906738 0.0003555342 after 3244 LBFGS steps Proposed step size: 0.0001983487 New energy: -10089.8743908089 LBFGS step = 0.000198349 Function value and RMS = -10089.8743908089 0.0002629003 after 3245 LBFGS steps Proposed step size: 0.0010186255 New energy: -10089.8743912149 LBFGS step = 0.001018625 Function value and RMS = -10089.8743912149 0.0002922049 after 3246 LBFGS steps Proposed step size: 0.0006021912 New energy: -10089.8743913854 LBFGS step = 0.000602191 Function value and RMS = -10089.8743913854 0.0003693236 after 3247 LBFGS steps Proposed step size: 0.0003022575 New energy: -10089.8743914971 LBFGS step = 0.000302258 Function value and RMS = -10089.8743914971 0.0002788608 after 3248 LBFGS steps Proposed step size: 0.0012130778 New energy: -10089.8743918724 LBFGS step = 0.001213078 Function value and RMS = -10089.8743918724 0.0002876120 after 3249 LBFGS steps Proposed step size: 0.0004608907 New energy: -10089.8743920093 LBFGS step = 0.000460891 Function value and RMS = -10089.8743920093 0.0003462471 after 3250 LBFGS steps Proposed step size: 0.0001361652 New energy: -10089.8743921518 LBFGS step = 0.000136165 Function value and RMS = -10089.8743921518 0.0002699231 after 3251 LBFGS steps Proposed step size: 0.0010967893 New energy: -10089.8743925849 LBFGS step = 0.001096789 Function value and RMS = -10089.8743925849 0.0002445967 after 3252 LBFGS steps Proposed step size: 0.0005303779 New energy: -10089.8743926305 LBFGS step = 0.000530378 Function value and RMS = -10089.8743926305 0.0004194362 after 3253 LBFGS steps Proposed step size: 0.0001525293 New energy: -10089.8743928699 LBFGS step = 0.000152529 Function value and RMS = -10089.8743928699 0.0002699548 after 3254 LBFGS steps Proposed step size: 0.0007422977 New energy: -10089.8743930627 LBFGS step = 0.000742298 Function value and RMS = -10089.8743930627 0.0002042557 after 3255 LBFGS steps Proposed step size: 0.0004354482 New energy: -10089.8743932219 LBFGS step = 0.000435448 Function value and RMS = -10089.8743932219 0.0002268275 after 3256 LBFGS steps Proposed step size: 0.0014194140 New energy: -10089.8743936699 LBFGS step = 0.001419414 Function value and RMS = -10089.8743936699 0.0005155345 after 3257 LBFGS steps Proposed step size: 0.0012639328 New energy: -10089.8743938375 LBFGS step = 0.001263933 Function value and RMS = -10089.8743938375 0.0004167992 after 3258 LBFGS steps Proposed step size: 0.0003321055 New energy: -10089.8743940499 LBFGS step = 0.000332105 Function value and RMS = -10089.8743940499 0.0001898689 after 3259 LBFGS steps Proposed step size: 0.0000689351 New energy: -10089.8743941942 LBFGS step = 0.000068935 Function value and RMS = -10089.8743941942 0.0001902505 after 3260 LBFGS steps Proposed step size: 0.0003450330 New energy: -10089.8743944103 LBFGS step = 0.000345033 Function value and RMS = -10089.8743944103 0.0002736320 after 3261 LBFGS steps Proposed step size: 0.0009397845 New energy: -10089.8743945472 LBFGS step = 0.000939785 Function value and RMS = -10089.8743945472 0.0004444184 after 3262 LBFGS steps Proposed step size: 0.0010624483 New energy: -10089.8743948163 LBFGS step = 0.001062448 Function value and RMS = -10089.8743948163 0.0002728211 after 3263 LBFGS steps Proposed step size: 0.0006741947 New energy: -10089.8743949933 LBFGS step = 0.000674195 Function value and RMS = -10089.8743949933 0.0002066823 after 3264 LBFGS steps Proposed step size: 0.0008344571 New energy: -10089.8743952084 LBFGS step = 0.000834457 Function value and RMS = -10089.8743952084 0.0002923508 after 3265 LBFGS steps Proposed step size: 0.0006201271 New energy: -10089.8743953994 LBFGS step = 0.000620127 Function value and RMS = -10089.8743953994 0.0003246958 after 3266 LBFGS steps Proposed step size: 0.0006286535 New energy: -10089.8743956517 LBFGS step = 0.000628654 Function value and RMS = -10089.8743956517 0.0002690384 after 3267 LBFGS steps Proposed step size: 0.0007553254 New energy: -10089.8743958594 LBFGS step = 0.000755325 Function value and RMS = -10089.8743958594 0.0004576428 after 3268 LBFGS steps Proposed step size: 0.0000495393 New energy: -10089.8743960485 LBFGS step = 0.000049539 Function value and RMS = -10089.8743960485 0.0002349069 after 3269 LBFGS steps Proposed step size: 0.0001537759 New energy: -10089.8743963121 LBFGS step = 0.000153776 Function value and RMS = -10089.8743963121 0.0002339089 after 3270 LBFGS steps Proposed step size: 0.0006117906 New energy: -10089.8743964471 LBFGS step = 0.000611791 Function value and RMS = -10089.8743964471 0.0002615253 after 3271 LBFGS steps Proposed step size: 0.0011393708 New energy: -10089.8743967023 LBFGS step = 0.001139371 Function value and RMS = -10089.8743967023 0.0005612549 after 3272 LBFGS steps Proposed step size: 0.0006307951 New energy: -10089.8743969360 LBFGS step = 0.000630795 Function value and RMS = -10089.8743969360 0.0002553916 after 3273 LBFGS steps Proposed step size: 0.0005608977 New energy: -10089.8743970618 LBFGS step = 0.000560898 Function value and RMS = -10089.8743970618 0.0002156777 after 3274 LBFGS steps Proposed step size: 0.0006187701 New energy: -10089.8743973952 LBFGS step = 0.000618770 Function value and RMS = -10089.8743973952 0.0002696927 after 3275 LBFGS steps Proposed step size: 0.0008802424 New energy: -10089.8743977044 LBFGS step = 0.000880242 Function value and RMS = -10089.8743977044 0.0003563667 after 3276 LBFGS steps Proposed step size: 0.0015424152 New energy: -10089.8743978357 LBFGS step = 0.001542415 Function value and RMS = -10089.8743978357 0.0004997165 after 3277 LBFGS steps Proposed step size: 0.0002126287 New energy: -10089.8743980909 LBFGS step = 0.000212629 Function value and RMS = -10089.8743980909 0.0001999858 after 3278 LBFGS steps Proposed step size: 0.0000501703 New energy: -10089.8743982688 LBFGS step = 0.000050170 Function value and RMS = -10089.8743982688 0.0002174173 after 3279 LBFGS steps Proposed step size: 0.0003519545 New energy: -10089.8743985603 LBFGS step = 0.000351954 Function value and RMS = -10089.8743985603 0.0002672557 after 3280 LBFGS steps Proposed step size: 0.0012867800 New energy: -10089.8743986012 LBFGS step = 0.001286780 Function value and RMS = -10089.8743986012 0.0006824046 after 3281 LBFGS steps Proposed step size: 0.0005356612 New energy: -10089.8743990185 LBFGS step = 0.000535661 Function value and RMS = -10089.8743990185 0.0002457862 after 3282 LBFGS steps Proposed step size: 0.0005119986 New energy: -10089.8743991442 LBFGS step = 0.000511999 Function value and RMS = -10089.8743991442 0.0001898389 after 3283 LBFGS steps Proposed step size: 0.0007496792 New energy: -10089.8743994078 LBFGS step = 0.000749679 Function value and RMS = -10089.8743994078 0.0002378001 after 3284 LBFGS steps Proposed step size: 0.0009036569 New energy: -10089.8743996033 LBFGS step = 0.000903657 Function value and RMS = -10089.8743996033 0.0003086341 after 3285 LBFGS steps Proposed step size: 0.0017505353 New energy: -10089.8743997049 LBFGS step = 0.001750535 Function value and RMS = -10089.8743997049 0.0006055618 after 3286 LBFGS steps Proposed step size: 0.0004003630 New energy: -10089.8744000234 LBFGS step = 0.000400363 Function value and RMS = -10089.8744000234 0.0001990801 after 3287 LBFGS steps Proposed step size: 0.0002233909 New energy: -10089.8744002106 LBFGS step = 0.000223391 Function value and RMS = -10089.8744002106 0.0001906968 after 3288 LBFGS steps Proposed step size: 0.0001074104 New energy: -10089.8744003493 LBFGS step = 0.000107410 Function value and RMS = -10089.8744003493 0.0002401764 after 3289 LBFGS steps Proposed step size: 0.0007060717 New energy: -10089.8744005645 LBFGS step = 0.000706072 Function value and RMS = -10089.8744005645 0.0004376664 after 3290 LBFGS steps Proposed step size: 0.0010044635 New energy: -10089.8744008467 LBFGS step = 0.001004464 Function value and RMS = -10089.8744008467 0.0002508354 after 3291 LBFGS steps Proposed step size: 0.0005761928 New energy: -10089.8744010339 LBFGS step = 0.000576193 Function value and RMS = -10089.8744010339 0.0001834570 after 3292 LBFGS steps Proposed step size: 0.0010047637 New energy: -10089.8744012425 LBFGS step = 0.001004764 Function value and RMS = -10089.8744012425 0.0002728103 after 3293 LBFGS steps Proposed step size: 0.0006223411 New energy: -10089.8744014082 LBFGS step = 0.000622341 Function value and RMS = -10089.8744014082 0.0003429296 after 3294 LBFGS steps Proposed step size: 0.0002726685 New energy: -10089.8744015489 LBFGS step = 0.000272668 Function value and RMS = -10089.8744015489 0.0002694463 after 3295 LBFGS steps Proposed step size: 0.0005298272 New energy: -10089.8744017612 LBFGS step = 0.000529827 Function value and RMS = -10089.8744017612 0.0004272876 after 3296 LBFGS steps Proposed step size: 0.0002080561 New energy: -10089.8744020760 LBFGS step = 0.000208056 Function value and RMS = -10089.8744020760 0.0002976236 after 3297 LBFGS steps Proposed step size: 0.0000785143 New energy: -10089.8744020732 LBFGS step = 0.000078514 Function value and RMS = -10089.8744020732 0.0002316389 after 3298 LBFGS steps Proposed step size: 0.0010589256 New energy: -10089.8744024280 LBFGS step = 0.001058926 Function value and RMS = -10089.8744024280 0.0002386976 after 3299 LBFGS steps Proposed step size: 0.0008890764 New energy: -10089.8744025137 LBFGS step = 0.000889076 Function value and RMS = -10089.8744025137 0.0004587082 after 3300 LBFGS steps Proposed step size: 0.0001374665 New energy: -10089.8744027084 LBFGS step = 0.000137467 Function value and RMS = -10089.8744027084 0.0002423309 after 3301 LBFGS steps Proposed step size: 0.0004589349 New energy: -10089.8744029654 LBFGS step = 0.000458935 Function value and RMS = -10089.8744029654 0.0001857121 after 3302 LBFGS steps Proposed step size: 0.0005603679 New energy: -10089.8744030884 LBFGS step = 0.000560368 Function value and RMS = -10089.8744030884 0.0002515538 after 3303 LBFGS steps Proposed step size: 0.0007023525 New energy: -10089.8744033109 LBFGS step = 0.000702352 Function value and RMS = -10089.8744033109 0.0002558850 after 3304 LBFGS steps Proposed step size: 0.0021498358 New energy: -10089.8744024830 LBFGS step = 0.002149836 Function value and RMS = -10089.8744024830 0.0013946393 after 3305 LBFGS steps Proposed step size: 0.0008195539 New energy: -10089.8744037505 LBFGS step = 0.000819554 Function value and RMS = -10089.8744037505 0.0002351480 after 3306 LBFGS steps Proposed step size: 0.0000166213 New energy: -10089.8744038288 LBFGS step = 0.000016621 Function value and RMS = -10089.8744038288 0.0001633481 after 3307 LBFGS steps Proposed step size: 0.0004866203 New energy: -10089.8744041063 LBFGS step = 0.000486620 Function value and RMS = -10089.8744041063 0.0002029408 after 3308 LBFGS steps Proposed step size: 0.0006688912 New energy: -10089.8744042497 LBFGS step = 0.000668891 Function value and RMS = -10089.8744042497 0.0004065930 after 3309 LBFGS steps Proposed step size: 0.0004518961 New energy: -10089.8744044388 LBFGS step = 0.000451896 Function value and RMS = -10089.8744044388 0.0002414160 after 3310 LBFGS steps Proposed step size: 0.0007896105 New energy: -10089.8744046697 LBFGS step = 0.000789611 Function value and RMS = -10089.8744046697 0.0001793485 after 3311 LBFGS steps Proposed step size: 0.0005331484 New energy: -10089.8744048681 LBFGS step = 0.000533148 Function value and RMS = -10089.8744048681 0.0002355951 after 3312 LBFGS steps Proposed step size: 0.0011537478 New energy: -10089.8744050050 LBFGS step = 0.001153748 Function value and RMS = -10089.8744050050 0.0004165310 after 3313 LBFGS steps Proposed step size: 0.0002580745 New energy: -10089.8744052975 LBFGS step = 0.000258074 Function value and RMS = -10089.8744052975 0.0002067189 after 3314 LBFGS steps Proposed step size: 0.0000905882 New energy: -10089.8744053729 LBFGS step = 0.000090588 Function value and RMS = -10089.8744053729 0.0001974154 after 3315 LBFGS steps Proposed step size: 0.0003669169 New energy: -10089.8744055051 LBFGS step = 0.000366917 Function value and RMS = -10089.8744055051 0.0002324526 after 3316 LBFGS steps Proposed step size: 0.0009882060 New energy: -10089.8744056234 LBFGS step = 0.000988206 Function value and RMS = -10089.8744056234 0.0005267520 after 3317 LBFGS steps Proposed step size: 0.0002269092 New energy: -10089.8744058479 LBFGS step = 0.000226909 Function value and RMS = -10089.8744058479 0.0002101227 after 3318 LBFGS steps Proposed step size: 0.0003674811 New energy: -10089.8744059503 LBFGS step = 0.000367481 Function value and RMS = -10089.8744059503 0.0001789786 after 3319 LBFGS steps Proposed step size: 0.0005276234 New energy: -10089.8744060555 LBFGS step = 0.000527623 Function value and RMS = -10089.8744060555 0.0002200489 after 3320 LBFGS steps Proposed step size: 0.0007940395 New energy: -10089.8744063955 LBFGS step = 0.000794040 Function value and RMS = -10089.8744063955 0.0002889145 after 3321 LBFGS steps Proposed step size: 0.0015154877 New energy: -10089.8744064365 LBFGS step = 0.001515488 Function value and RMS = -10089.8744064365 0.0005159387 after 3322 LBFGS steps Proposed step size: 0.0002513290 New energy: -10089.8744066972 LBFGS step = 0.000251329 Function value and RMS = -10089.8744066972 0.0001764447 after 3323 LBFGS steps Proposed step size: 0.0000970115 New energy: -10089.8744068230 LBFGS step = 0.000097012 Function value and RMS = -10089.8744068230 0.0001780999 after 3324 LBFGS steps Proposed step size: 0.0002311461 New energy: -10089.8744069422 LBFGS step = 0.000231146 Function value and RMS = -10089.8744069422 0.0002331318 after 3325 LBFGS steps Proposed step size: 0.0008031749 New energy: -10089.8744071685 LBFGS step = 0.000803175 Function value and RMS = -10089.8744071685 0.0005162882 after 3326 LBFGS steps Proposed step size: 0.0005493097 New energy: -10089.8744074004 LBFGS step = 0.000549310 Function value and RMS = -10089.8744074004 0.0002218149 after 3327 LBFGS steps Proposed step size: 0.0005389394 New energy: -10089.8744075298 LBFGS step = 0.000538939 Function value and RMS = -10089.8744075298 0.0001732651 after 3328 LBFGS steps Proposed step size: 0.0006363948 New energy: -10089.8744076695 LBFGS step = 0.000636395 Function value and RMS = -10089.8744076695 0.0002177061 after 3329 LBFGS steps Proposed step size: 0.0007429146 New energy: -10089.8744077915 LBFGS step = 0.000742915 Function value and RMS = -10089.8744077915 0.0002884934 after 3330 LBFGS steps Proposed step size: 0.0013109013 New energy: -10089.8744079471 LBFGS step = 0.001310901 Function value and RMS = -10089.8744079471 0.0004919436 after 3331 LBFGS steps Proposed step size: 0.0002194942 New energy: -10089.8744082656 LBFGS step = 0.000219494 Function value and RMS = -10089.8744082656 0.0001918618 after 3332 LBFGS steps Proposed step size: 0.0001846071 New energy: -10089.8744083773 LBFGS step = 0.000184607 Function value and RMS = -10089.8744083773 0.0001926771 after 3333 LBFGS steps Proposed step size: 0.0001482782 New energy: -10089.8744085375 LBFGS step = 0.000148278 Function value and RMS = -10089.8744085375 0.0002422855 after 3334 LBFGS steps Proposed step size: 0.0008066508 New energy: -10089.8744086726 LBFGS step = 0.000806651 Function value and RMS = -10089.8744086726 0.0004469272 after 3335 LBFGS steps Proposed step size: 0.0008714168 New energy: -10089.8744089715 LBFGS step = 0.000871417 Function value and RMS = -10089.8744089715 0.0002348676 after 3336 LBFGS steps Proposed step size: 0.0006746171 New energy: -10089.8744090712 LBFGS step = 0.000674617 Function value and RMS = -10089.8744090712 0.0001854138 after 3337 LBFGS steps Proposed step size: 0.0009812114 New energy: -10089.8744093096 LBFGS step = 0.000981211 Function value and RMS = -10089.8744093096 0.0002600551 after 3338 LBFGS steps Proposed step size: 0.0008343391 New energy: -10089.8744094698 LBFGS step = 0.000834339 Function value and RMS = -10089.8744094698 0.0003906717 after 3339 LBFGS steps Proposed step size: 0.0002343309 New energy: -10089.8744097007 LBFGS step = 0.000234331 Function value and RMS = -10089.8744097007 0.0002515072 after 3340 LBFGS steps Proposed step size: 0.0002060883 New energy: -10089.8744098805 LBFGS step = 0.000206088 Function value and RMS = -10089.8744098805 0.0002057310 after 3341 LBFGS steps Proposed step size: 0.0002282811 New energy: -10089.8744100761 LBFGS step = 0.000228281 Function value and RMS = -10089.8744100761 0.0002717269 after 3342 LBFGS steps Proposed step size: 0.0005781209 New energy: -10089.8744102493 LBFGS step = 0.000578121 Function value and RMS = -10089.8744102493 0.0002554293 after 3343 LBFGS steps Proposed step size: 0.0009928411 New energy: -10089.8744105212 LBFGS step = 0.000992841 Function value and RMS = -10089.8744105212 0.0002999249 after 3344 LBFGS steps Proposed step size: 0.0012856447 New energy: -10089.8744107187 LBFGS step = 0.001285645 Function value and RMS = -10089.8744107187 0.0003344646 after 3345 LBFGS steps Proposed step size: 0.0000512625 New energy: -10089.8744107895 LBFGS step = 0.000051262 Function value and RMS = -10089.8744107895 0.0001933997 after 3346 LBFGS steps Proposed step size: 0.0000751811 New energy: -10089.8744109189 LBFGS step = 0.000075181 Function value and RMS = -10089.8744109189 0.0002023651 after 3347 LBFGS steps Proposed step size: 0.0003569884 New energy: -10089.8744111434 LBFGS step = 0.000356988 Function value and RMS = -10089.8744111434 0.0002559302 after 3348 LBFGS steps Proposed step size: 0.0008277362 New energy: -10089.8744113669 LBFGS step = 0.000827736 Function value and RMS = -10089.8744113669 0.0004225211 after 3349 LBFGS steps Proposed step size: 0.0003707653 New energy: -10089.8744116453 LBFGS step = 0.000370765 Function value and RMS = -10089.8744116453 0.0001981244 after 3350 LBFGS steps Proposed step size: 0.0003842016 New energy: -10089.8744117711 LBFGS step = 0.000384202 Function value and RMS = -10089.8744117711 0.0001897067 after 3351 LBFGS steps Proposed step size: 0.0005178940 New energy: -10089.8744119182 LBFGS step = 0.000517894 Function value and RMS = -10089.8744119182 0.0002351006 after 3352 LBFGS steps Proposed step size: 0.0009742652 New energy: -10089.8744119778 LBFGS step = 0.000974265 Function value and RMS = -10089.8744119778 0.0004841526 after 3353 LBFGS steps Proposed step size: 0.0001353732 New energy: -10089.8744122442 LBFGS step = 0.000135373 Function value and RMS = -10089.8744122442 0.0001995307 after 3354 LBFGS steps Proposed step size: 0.0001041531 New energy: -10089.8744122162 LBFGS step = 0.000104153 Function value and RMS = -10089.8744122162 0.0001695616 after 3355 LBFGS steps Proposed step size: 0.0002408287 New energy: -10089.8744123112 LBFGS step = 0.000240829 Function value and RMS = -10089.8744123112 0.0002054191 after 3356 LBFGS steps Proposed step size: 0.0005850581 New energy: -10089.8744125757 LBFGS step = 0.000585058 Function value and RMS = -10089.8744125757 0.0002989420 after 3357 LBFGS steps Proposed step size: 0.0010634124 New energy: -10089.8744126670 LBFGS step = 0.001063412 Function value and RMS = -10089.8744126670 0.0003188673 after 3358 LBFGS steps Proposed step size: 0.0001167950 New energy: -10089.8744128011 LBFGS step = 0.000116795 Function value and RMS = -10089.8744128011 0.0001640589 after 3359 LBFGS steps Proposed step size: 0.0002370541 New energy: -10089.8744129743 LBFGS step = 0.000237054 Function value and RMS = -10089.8744129743 0.0002019476 after 3360 LBFGS steps Proposed step size: 0.0003994791 New energy: -10089.8744131308 LBFGS step = 0.000399479 Function value and RMS = -10089.8744131308 0.0002368226 after 3361 LBFGS steps Proposed step size: 0.0010805915 New energy: -10089.8744131122 LBFGS step = 0.001080591 Function value and RMS = -10089.8744131122 0.0006865324 after 3362 LBFGS steps Proposed step size: 0.0001377002 New energy: -10089.8744134568 LBFGS step = 0.000137700 Function value and RMS = -10089.8744134568 0.0001834906 after 3363 LBFGS steps Proposed step size: 0.0000862175 New energy: -10089.8744136505 LBFGS step = 0.000086218 Function value and RMS = -10089.8744136505 0.0001480461 after 3364 LBFGS steps Proposed step size: 0.0003542472 New energy: -10089.8744137017 LBFGS step = 0.000354247 Function value and RMS = -10089.8744137017 0.0002030549 after 3365 LBFGS steps Proposed step size: 0.0006037601 New energy: -10089.8744138908 LBFGS step = 0.000603760 Function value and RMS = -10089.8744138908 0.0003018824 after 3366 LBFGS steps Proposed step size: 0.0009131612 New energy: -10089.8744141087 LBFGS step = 0.000913161 Function value and RMS = -10089.8744141087 0.0002645152 after 3367 LBFGS steps Proposed step size: 0.0003422702 New energy: -10089.8744142018 LBFGS step = 0.000342270 Function value and RMS = -10089.8744142018 0.0001895155 after 3368 LBFGS steps Proposed step size: 0.0004410773 New energy: -10089.8744145148 LBFGS step = 0.000441077 Function value and RMS = -10089.8744145148 0.0002406267 after 3369 LBFGS steps Proposed step size: 0.0002787292 New energy: -10089.8744146163 LBFGS step = 0.000278729 Function value and RMS = -10089.8744146163 0.0002682450 after 3370 LBFGS steps Proposed step size: 0.0004361889 New energy: -10089.8744147988 LBFGS step = 0.000436189 Function value and RMS = -10089.8744147988 0.0002256549 after 3371 LBFGS steps Proposed step size: 0.0010015589 New energy: -10089.8744149180 LBFGS step = 0.001001559 Function value and RMS = -10089.8744149180 0.0004812015 after 3372 LBFGS steps Proposed step size: 0.0002535037 New energy: -10089.8744151555 LBFGS step = 0.000253504 Function value and RMS = -10089.8744151555 0.0002042288 after 3373 LBFGS steps Proposed step size: 0.0000694750 New energy: -10089.8744152719 LBFGS step = 0.000069475 Function value and RMS = -10089.8744152719 0.0001845008 after 3374 LBFGS steps Proposed step size: 0.0004479001 New energy: -10089.8744154172 LBFGS step = 0.000447900 Function value and RMS = -10089.8744154172 0.0002243897 after 3375 LBFGS steps Proposed step size: 0.0007098973 New energy: -10089.8744154992 LBFGS step = 0.000709897 Function value and RMS = -10089.8744154992 0.0005254825 after 3376 LBFGS steps Proposed step size: 0.0001689942 New energy: -10089.8744157273 LBFGS step = 0.000168994 Function value and RMS = -10089.8744157273 0.0002306097 after 3377 LBFGS steps Proposed step size: 0.0003152592 New energy: -10089.8744159164 LBFGS step = 0.000315259 Function value and RMS = -10089.8744159164 0.0001632278 after 3378 LBFGS steps Proposed step size: 0.0004439228 New energy: -10089.8744159359 LBFGS step = 0.000443923 Function value and RMS = -10089.8744159359 0.0002019914 after 3379 LBFGS steps Proposed step size: 0.0005702817 New energy: -10089.8744161380 LBFGS step = 0.000570282 Function value and RMS = -10089.8744161380 0.0002207748 after 3380 LBFGS steps Proposed step size: 0.0013874373 New energy: -10089.8744159648 LBFGS step = 0.001387437 Function value and RMS = -10089.8744159648 0.0008405506 after 3381 LBFGS steps Proposed step size: 0.0004972593 New energy: -10089.8744163830 LBFGS step = 0.000497259 Function value and RMS = -10089.8744163830 0.0001600053 after 3382 LBFGS steps Proposed step size: 0.0000417585 New energy: -10089.8744165003 LBFGS step = 0.000041759 Function value and RMS = -10089.8744165003 0.0001348590 after 3383 LBFGS steps Proposed step size: 0.0002208003 New energy: -10089.8744166531 LBFGS step = 0.000220800 Function value and RMS = -10089.8744166531 0.0001809416 after 3384 LBFGS steps Proposed step size: 0.0004913779 New energy: -10089.8744168105 LBFGS step = 0.000491378 Function value and RMS = -10089.8744168105 0.0002401745 after 3385 LBFGS steps Proposed step size: 0.0014345851 New energy: -10089.8744168738 LBFGS step = 0.001434585 Function value and RMS = -10089.8744168738 0.0005429919 after 3386 LBFGS steps Proposed step size: 0.0000170156 New energy: -10089.8744171057 LBFGS step = 0.000017016 Function value and RMS = -10089.8744171057 0.0001672315 after 3387 LBFGS steps Proposed step size: 0.0000877879 New energy: -10089.8744171960 LBFGS step = 0.000087788 Function value and RMS = -10089.8744171960 0.0001617420 after 3388 LBFGS steps Proposed step size: 0.0003874840 New energy: -10089.8744174195 LBFGS step = 0.000387484 Function value and RMS = -10089.8744174195 0.0002129466 after 3389 LBFGS steps Proposed step size: 0.0008375393 New energy: -10089.8744174978 LBFGS step = 0.000837539 Function value and RMS = -10089.8744174978 0.0005312133 after 3390 LBFGS steps Proposed step size: 0.0002787868 New energy: -10089.8744177055 LBFGS step = 0.000278787 Function value and RMS = -10089.8744177055 0.0002169478 after 3391 LBFGS steps Proposed step size: 0.0002603506 New energy: -10089.8744177930 LBFGS step = 0.000260351 Function value and RMS = -10089.8744177930 0.0001651801 after 3392 LBFGS steps Proposed step size: 0.0003907051 New energy: -10089.8744179094 LBFGS step = 0.000390705 Function value and RMS = -10089.8744179094 0.0002011254 after 3393 LBFGS steps Proposed step size: 0.0006584241 New energy: -10089.8744181916 LBFGS step = 0.000658424 Function value and RMS = -10089.8744181916 0.0002621861 after 3394 LBFGS steps Proposed step size: 0.0012148531 New energy: -10089.8744182708 LBFGS step = 0.001214853 Function value and RMS = -10089.8744182708 0.0004544723 after 3395 LBFGS steps Proposed step size: 0.0000531469 New energy: -10089.8744184049 LBFGS step = 0.000053147 Function value and RMS = -10089.8744184049 0.0001692518 after 3396 LBFGS steps Proposed step size: 0.0000190956 New energy: -10089.8744186563 LBFGS step = 0.000019096 Function value and RMS = -10089.8744186563 0.0001707085 after 3397 LBFGS steps Proposed step size: 0.0002335178 New energy: -10089.8744187430 LBFGS step = 0.000233518 Function value and RMS = -10089.8744187430 0.0002193541 after 3398 LBFGS steps Proposed step size: 0.0007273609 New energy: -10089.8744188035 LBFGS step = 0.000727361 Function value and RMS = -10089.8744188035 0.0004764551 after 3399 LBFGS steps Proposed step size: 0.0004914802 New energy: -10089.8744190261 LBFGS step = 0.000491480 Function value and RMS = -10089.8744190261 0.0002192526 after 3400 LBFGS steps Proposed step size: 0.0004343939 New energy: -10089.8744191406 LBFGS step = 0.000434394 Function value and RMS = -10089.8744191406 0.0001717636 after 3401 LBFGS steps Proposed step size: 0.0005317236 New energy: -10089.8744193185 LBFGS step = 0.000531724 Function value and RMS = -10089.8744193185 0.0002140965 after 3402 LBFGS steps Proposed step size: 0.0007310824 New energy: -10089.8744194275 LBFGS step = 0.000731082 Function value and RMS = -10089.8744194275 0.0003279461 after 3403 LBFGS steps Proposed step size: 0.0007946982 New energy: -10089.8744196957 LBFGS step = 0.000794698 Function value and RMS = -10089.8744196957 0.0002541012 after 3404 LBFGS steps Proposed step size: 0.0002570160 New energy: -10089.8744198903 LBFGS step = 0.000257016 Function value and RMS = -10089.8744198903 0.0001864300 after 3405 LBFGS steps Proposed step size: 0.0003723432 New energy: -10089.8744200282 LBFGS step = 0.000372343 Function value and RMS = -10089.8744200282 0.0003044237 after 3406 LBFGS steps Proposed step size: 0.0002961475 New energy: -10089.8744202349 LBFGS step = 0.000296148 Function value and RMS = -10089.8744202349 0.0002996625 after 3407 LBFGS steps Proposed step size: 0.0003361244 New energy: -10089.8744203448 LBFGS step = 0.000336124 Function value and RMS = -10089.8744203448 0.0002470096 after 3408 LBFGS steps Proposed step size: 0.0012464681 New energy: -10089.8744206065 LBFGS step = 0.001246468 Function value and RMS = -10089.8744206065 0.0003270854 after 3409 LBFGS steps Proposed step size: 0.0007301559 New energy: -10089.8744207760 LBFGS step = 0.000730156 Function value and RMS = -10089.8744207760 0.0003651894 after 3410 LBFGS steps Proposed step size: 0.0000879879 New energy: -10089.8744207695 LBFGS step = 0.000087988 Function value and RMS = -10089.8744207695 0.0002114164 after 3411 LBFGS steps Proposed step size: 0.0001211883 New energy: -10089.8744210415 LBFGS step = 0.000121188 Function value and RMS = -10089.8744210415 0.0001696939 after 3412 LBFGS steps Proposed step size: 0.0003321791 New energy: -10089.8744211933 LBFGS step = 0.000332179 Function value and RMS = -10089.8744211933 0.0002168143 after 3413 LBFGS steps Proposed step size: 0.0007525030 New energy: -10089.8744214214 LBFGS step = 0.000752503 Function value and RMS = -10089.8744214214 0.0002849743 after 3414 LBFGS steps Proposed step size: 0.0017959425 New energy: -10089.8744214671 LBFGS step = 0.001795943 Function value and RMS = -10089.8744214671 0.0006969194 after 3415 LBFGS steps Proposed step size: 0.0003221900 New energy: -10089.8744218070 LBFGS step = 0.000322190 Function value and RMS = -10089.8744218070 0.0001792310 after 3416 LBFGS steps Proposed step size: 0.0000173744 New energy: -10089.8744218526 LBFGS step = 0.000017374 Function value and RMS = -10089.8744218526 0.0001660979 after 3417 LBFGS steps Proposed step size: 0.0003595677 New energy: -10089.8744220678 LBFGS step = 0.000359568 Function value and RMS = -10089.8744220678 0.0002253772 after 3418 LBFGS steps Proposed step size: 0.0007684208 New energy: -10089.8744222196 LBFGS step = 0.000768421 Function value and RMS = -10089.8744222196 0.0005467263 after 3419 LBFGS steps Proposed step size: 0.0004358759 New energy: -10089.8744224990 LBFGS step = 0.000435876 Function value and RMS = -10089.8744224990 0.0002433657 after 3420 LBFGS steps Proposed step size: 0.0004620133 New energy: -10089.8744226517 LBFGS step = 0.000462013 Function value and RMS = -10089.8744226517 0.0001859965 after 3421 LBFGS steps Proposed step size: 0.0005352767 New energy: -10089.8744227933 LBFGS step = 0.000535277 Function value and RMS = -10089.8744227933 0.0002279074 after 3422 LBFGS steps Proposed step size: 0.0007896599 New energy: -10089.8744230084 LBFGS step = 0.000789660 Function value and RMS = -10089.8744230084 0.0002677824 after 3423 LBFGS steps Proposed step size: 0.0018891117 New energy: -10089.8744227691 LBFGS step = 0.001889112 Function value and RMS = -10089.8744227691 0.0010832772 after 3424 LBFGS steps Proposed step size: 0.0004682519 New energy: -10089.8744234378 LBFGS step = 0.000468252 Function value and RMS = -10089.8744234378 0.0002283824 after 3425 LBFGS steps Proposed step size: 0.0000460965 New energy: -10089.8744235039 LBFGS step = 0.000046096 Function value and RMS = -10089.8744235039 0.0001666352 after 3426 LBFGS steps Proposed step size: 0.0003055926 New energy: -10089.8744237423 LBFGS step = 0.000305593 Function value and RMS = -10089.8744237423 0.0002121795 after 3427 LBFGS steps Proposed step size: 0.0006080800 New energy: -10089.8744239332 LBFGS step = 0.000608080 Function value and RMS = -10089.8744239332 0.0002447160 after 3428 LBFGS steps Proposed step size: 0.0018054670 New energy: -10089.8744236855 LBFGS step = 0.001805467 Function value and RMS = -10089.8744236855 0.0010023007 after 3429 LBFGS steps Proposed step size: 0.0001237405 New energy: -10089.8744242899 LBFGS step = 0.000123740 Function value and RMS = -10089.8744242899 0.0002096998 after 3430 LBFGS steps Proposed step size: 0.0001205169 New energy: -10089.8744244222 LBFGS step = 0.000120517 Function value and RMS = -10089.8744244222 0.0001590912 after 3431 LBFGS steps Proposed step size: 0.0005497045 New energy: -10089.8744246438 LBFGS step = 0.000549704 Function value and RMS = -10089.8744246438 0.0002108404 after 3432 LBFGS steps Proposed step size: 0.0006363030 New energy: -10089.8744247686 LBFGS step = 0.000636303 Function value and RMS = -10089.8744247686 0.0002555071 after 3433 LBFGS steps Proposed step size: 0.0015595241 New energy: -10089.8744248617 LBFGS step = 0.001559524 Function value and RMS = -10089.8744248617 0.0006603905 after 3434 LBFGS steps Proposed step size: 0.0002457575 New energy: -10089.8744252101 LBFGS step = 0.000245758 Function value and RMS = -10089.8744252101 0.0001810693 after 3435 LBFGS steps Proposed step size: 0.0000319329 New energy: -10089.8744253162 LBFGS step = 0.000031933 Function value and RMS = -10089.8744253162 0.0001702008 after 3436 LBFGS steps Proposed step size: 0.0003246485 New energy: -10089.8744255127 LBFGS step = 0.000324648 Function value and RMS = -10089.8744255127 0.0002346125 after 3437 LBFGS steps Proposed step size: 0.0008111162 New energy: -10089.8744256599 LBFGS step = 0.000811116 Function value and RMS = -10089.8744256599 0.0004611367 after 3438 LBFGS steps Proposed step size: 0.0007664660 New energy: -10089.8744258573 LBFGS step = 0.000766466 Function value and RMS = -10089.8744258573 0.0002395965 after 3439 LBFGS steps Proposed step size: 0.0006952226 New energy: -10089.8744260585 LBFGS step = 0.000695223 Function value and RMS = -10089.8744260585 0.0001867117 after 3440 LBFGS steps Proposed step size: 0.0007448729 New energy: -10089.8744262271 LBFGS step = 0.000744873 Function value and RMS = -10089.8744262271 0.0002457811 after 3441 LBFGS steps Proposed step size: 0.0009615274 New energy: -10089.8744263761 LBFGS step = 0.000961527 Function value and RMS = -10089.8744263761 0.0004512973 after 3442 LBFGS steps Proposed step size: 0.0002440265 New energy: -10089.8744266005 LBFGS step = 0.000244026 Function value and RMS = -10089.8744266005 0.0002430942 after 3443 LBFGS steps Proposed step size: 0.0001737611 New energy: -10089.8744268101 LBFGS step = 0.000173761 Function value and RMS = -10089.8744268101 0.0001948289 after 3444 LBFGS steps Proposed step size: 0.0002636866 New energy: -10089.8744269423 LBFGS step = 0.000263687 Function value and RMS = -10089.8744269423 0.0002255710 after 3445 LBFGS steps Proposed step size: 0.0008750209 New energy: -10089.8744271444 LBFGS step = 0.000875021 Function value and RMS = -10089.8744271444 0.0004221425 after 3446 LBFGS steps Proposed step size: 0.0007613343 New energy: -10089.8744273689 LBFGS step = 0.000761334 Function value and RMS = -10089.8744273689 0.0002392380 after 3447 LBFGS steps Proposed step size: 0.0004302590 New energy: -10089.8744275281 LBFGS step = 0.000430259 Function value and RMS = -10089.8744275281 0.0001919774 after 3448 LBFGS steps Proposed step size: 0.0008371429 New energy: -10089.8744278066 LBFGS step = 0.000837143 Function value and RMS = -10089.8744278066 0.0002763598 after 3449 LBFGS steps Proposed step size: 0.0007476426 New energy: -10089.8744279919 LBFGS step = 0.000747643 Function value and RMS = -10089.8744279919 0.0004047825 after 3450 LBFGS steps Proposed step size: 0.0003095980 New energy: -10089.8744281558 LBFGS step = 0.000309598 Function value and RMS = -10089.8744281558 0.0002718237 after 3451 LBFGS steps Proposed step size: 0.0006847063 New energy: -10089.8744284501 LBFGS step = 0.000684706 Function value and RMS = -10089.8744284501 0.0002293692 after 3452 LBFGS steps Proposed step size: 0.0003937986 New energy: -10089.8744285442 LBFGS step = 0.000393799 Function value and RMS = -10089.8744285442 0.0002864343 after 3453 LBFGS steps Proposed step size: 0.0005152969 New energy: -10089.8744287500 LBFGS step = 0.000515297 Function value and RMS = -10089.8744287500 0.0002609182 after 3454 LBFGS steps Proposed step size: 0.0014453728 New energy: -10089.8744290024 LBFGS step = 0.001445373 Function value and RMS = -10089.8744290024 0.0005983182 after 3455 LBFGS steps Proposed step size: 0.0006646536 New energy: -10089.8744292771 LBFGS step = 0.000664654 Function value and RMS = -10089.8744292771 0.0001979327 after 3456 LBFGS steps Proposed step size: 0.0000750967 New energy: -10089.8744293833 LBFGS step = 0.000075097 Function value and RMS = -10089.8744293833 0.0001727483 after 3457 LBFGS steps Proposed step size: 0.0003206859 New energy: -10089.8744296310 LBFGS step = 0.000320686 Function value and RMS = -10089.8744296310 0.0003640910 after 3458 LBFGS steps Proposed step size: 0.0010452586 New energy: -10089.8744299347 LBFGS step = 0.001045259 Function value and RMS = -10089.8744299347 0.0003418533 after 3459 LBFGS steps Proposed step size: 0.0002528750 New energy: -10089.8744300399 LBFGS step = 0.000252875 Function value and RMS = -10089.8744300399 0.0002066467 after 3460 LBFGS steps Proposed step size: 0.0009056362 New energy: -10089.8744303510 LBFGS step = 0.000905636 Function value and RMS = -10089.8744303510 0.0001963249 after 3461 LBFGS steps Proposed step size: 0.0007164716 New energy: -10089.8744304832 LBFGS step = 0.000716472 Function value and RMS = -10089.8744304832 0.0003115887 after 3462 LBFGS steps Proposed step size: 0.0007305542 New energy: -10089.8744307645 LBFGS step = 0.000730554 Function value and RMS = -10089.8744307645 0.0002254840 after 3463 LBFGS steps Proposed step size: 0.0009117342 New energy: -10089.8744309479 LBFGS step = 0.000911734 Function value and RMS = -10089.8744309479 0.0002518474 after 3464 LBFGS steps Proposed step size: 0.0009649519 New energy: -10089.8744310010 LBFGS step = 0.000964952 Function value and RMS = -10089.8744310010 0.0004683302 after 3465 LBFGS steps Proposed step size: 0.0001122513 New energy: -10089.8744312776 LBFGS step = 0.000112251 Function value and RMS = -10089.8744312776 0.0002204860 after 3466 LBFGS steps Proposed step size: 0.0000991854 New energy: -10089.8744314844 LBFGS step = 0.000099185 Function value and RMS = -10089.8744314844 0.0001937406 after 3467 LBFGS steps Proposed step size: 0.0004869186 New energy: -10089.8744315552 LBFGS step = 0.000486919 Function value and RMS = -10089.8744315552 0.0002339104 after 3468 LBFGS steps Proposed step size: 0.0009915310 New energy: -10089.8744317740 LBFGS step = 0.000991531 Function value and RMS = -10089.8744317740 0.0004982851 after 3469 LBFGS steps Proposed step size: 0.0008457041 New energy: -10089.8744320218 LBFGS step = 0.000845704 Function value and RMS = -10089.8744320218 0.0002351440 after 3470 LBFGS steps Proposed step size: 0.0005329574 New energy: -10089.8744322117 LBFGS step = 0.000532957 Function value and RMS = -10089.8744322117 0.0001868103 after 3471 LBFGS steps Proposed step size: 0.0006395690 New energy: -10089.8744324129 LBFGS step = 0.000639569 Function value and RMS = -10089.8744324129 0.0002471750 after 3472 LBFGS steps Proposed step size: 0.0009207622 New energy: -10089.8744325852 LBFGS step = 0.000920762 Function value and RMS = -10089.8744325852 0.0004881838 after 3473 LBFGS steps Proposed step size: 0.0002984354 New energy: -10089.8744328078 LBFGS step = 0.000298435 Function value and RMS = -10089.8744328078 0.0002600325 after 3474 LBFGS steps Proposed step size: 0.0003574783 New energy: -10089.8744330760 LBFGS step = 0.000357478 Function value and RMS = -10089.8744330760 0.0002153728 after 3475 LBFGS steps Proposed step size: 0.0004776144 New energy: -10089.8744332977 LBFGS step = 0.000477614 Function value and RMS = -10089.8744332977 0.0002666755 after 3476 LBFGS steps Proposed step size: 0.0011764506 New energy: -10089.8744335724 LBFGS step = 0.001176451 Function value and RMS = -10089.8744335724 0.0004502336 after 3477 LBFGS steps Proposed step size: 0.0014114438 New energy: -10089.8744339030 LBFGS step = 0.001411444 Function value and RMS = -10089.8744339030 0.0003126045 after 3478 LBFGS steps Proposed step size: 0.0004737699 New energy: -10089.8744341824 LBFGS step = 0.000473770 Function value and RMS = -10089.8744341824 0.0002244501 after 3479 LBFGS steps Proposed step size: 0.0008844573 New energy: -10089.8744343854 LBFGS step = 0.000884457 Function value and RMS = -10089.8744343854 0.0003358755 after 3480 LBFGS steps Proposed step size: 0.0006626907 New energy: -10089.8744346546 LBFGS step = 0.000662691 Function value and RMS = -10089.8744346546 0.0003498765 after 3481 LBFGS steps Proposed step size: 0.0005621352 New energy: -10089.8744349303 LBFGS step = 0.000562135 Function value and RMS = -10089.8744349303 0.0003039525 after 3482 LBFGS steps Proposed step size: 0.0017291341 New energy: -10089.8744352125 LBFGS step = 0.001729134 Function value and RMS = -10089.8744352125 0.0005408355 after 3483 LBFGS steps Proposed step size: 0.0006115708 New energy: -10089.8744354453 LBFGS step = 0.000611571 Function value and RMS = -10089.8744354453 0.0003140650 after 3484 LBFGS steps Proposed step size: 0.0001025266 New energy: -10089.8744356297 LBFGS step = 0.000102527 Function value and RMS = -10089.8744356297 0.0002522157 after 3485 LBFGS steps Proposed step size: 0.0012340057 New energy: -10089.8744360879 LBFGS step = 0.001234006 Function value and RMS = -10089.8744360879 0.0003300960 after 3486 LBFGS steps Proposed step size: 0.0011626533 New energy: -10089.8744362071 LBFGS step = 0.001162653 Function value and RMS = -10089.8744362071 0.0005724195 after 3487 LBFGS steps Proposed step size: 0.0000481252 New energy: -10089.8744363906 LBFGS step = 0.000048125 Function value and RMS = -10089.8744363906 0.0002803600 after 3488 LBFGS steps Proposed step size: 0.0004598316 New energy: -10089.8744365945 LBFGS step = 0.000459832 Function value and RMS = -10089.8744365945 0.0001913682 after 3489 LBFGS steps Proposed step size: 0.0008044247 New energy: -10089.8744368069 LBFGS step = 0.000804425 Function value and RMS = -10089.8744368069 0.0002716921 after 3490 LBFGS steps Proposed step size: 0.0010015696 New energy: -10089.8744372064 LBFGS step = 0.001001570 Function value and RMS = -10089.8744372064 0.0002741133 after 3491 LBFGS steps Proposed step size: 0.0023476791 New energy: -10089.8744373461 LBFGS step = 0.002347679 Function value and RMS = -10089.8744373461 0.0008565513 after 3492 LBFGS steps Proposed step size: 0.0006229871 New energy: -10089.8744378630 LBFGS step = 0.000622987 Function value and RMS = -10089.8744378630 0.0002515806 after 3493 LBFGS steps Proposed step size: 0.0000306647 New energy: -10089.8744380381 LBFGS step = 0.000030665 Function value and RMS = -10089.8744380381 0.0001782560 after 3494 LBFGS steps Proposed step size: 0.0004276705 New energy: -10089.8744381787 LBFGS step = 0.000427671 Function value and RMS = -10089.8744381787 0.0002263828 after 3495 LBFGS steps Proposed step size: 0.0009755703 New energy: -10089.8744384553 LBFGS step = 0.000975570 Function value and RMS = -10089.8744384553 0.0005075548 after 3496 LBFGS steps Proposed step size: 0.0009678783 New energy: -10089.8744387273 LBFGS step = 0.000967878 Function value and RMS = -10089.8744387273 0.0002708832 after 3497 LBFGS steps Proposed step size: 0.0009164228 New energy: -10089.8744389806 LBFGS step = 0.000916423 Function value and RMS = -10089.8744389806 0.0001894917 after 3498 LBFGS steps Proposed step size: 0.0008361318 New energy: -10089.8744392153 LBFGS step = 0.000836132 Function value and RMS = -10089.8744392153 0.0002784060 after 3499 LBFGS steps Proposed step size: 0.0008795154 New energy: -10089.8744394481 LBFGS step = 0.000879515 Function value and RMS = -10089.8744394481 0.0002893214 after 3500 LBFGS steps Proposed step size: 0.0006797977 New energy: -10089.8744396251 LBFGS step = 0.000679798 Function value and RMS = -10089.8744396251 0.0002488752 after 3501 LBFGS steps Proposed step size: 0.0013954984 New energy: -10089.8744397908 LBFGS step = 0.001395498 Function value and RMS = -10089.8744397908 0.0006363782 after 3502 LBFGS steps Proposed step size: 0.0000992154 New energy: -10089.8744400926 LBFGS step = 0.000099215 Function value and RMS = -10089.8744400926 0.0002198017 after 3503 LBFGS steps Proposed step size: 0.0000519776 New energy: -10089.8744402668 LBFGS step = 0.000051978 Function value and RMS = -10089.8744402668 0.0001962811 after 3504 LBFGS steps Proposed step size: 0.0007102020 New energy: -10089.8744405461 LBFGS step = 0.000710202 Function value and RMS = -10089.8744405461 0.0002948625 after 3505 LBFGS steps Proposed step size: 0.0014487391 New energy: -10089.8744406141 LBFGS step = 0.001448739 Function value and RMS = -10089.8744406141 0.0006783442 after 3506 LBFGS steps Proposed step size: 0.0003333333 New energy: -10089.8744409867 LBFGS step = 0.000333333 Function value and RMS = -10089.8744409867 0.0002592096 after 3507 LBFGS steps Proposed step size: 0.0006421616 New energy: -10089.8744411357 LBFGS step = 0.000642162 Function value and RMS = -10089.8744411357 0.0001918707 after 3508 LBFGS steps Proposed step size: 0.0009477976 New energy: -10089.8744413266 LBFGS step = 0.000947798 Function value and RMS = -10089.8744413266 0.0002407121 after 3509 LBFGS steps Proposed step size: 0.0011309462 New energy: -10089.8744416144 LBFGS step = 0.001130946 Function value and RMS = -10089.8744416144 0.0002799435 after 3510 LBFGS steps Proposed step size: 0.0022824854 New energy: -10089.8744412707 LBFGS step = 0.002282485 Function value and RMS = -10089.8744412707 0.0011630658 after 3511 LBFGS steps Proposed step size: 0.0009016875 New energy: -10089.8744420558 LBFGS step = 0.000901688 Function value and RMS = -10089.8744420558 0.0002145604 after 3512 LBFGS steps Proposed step size: 0.0001704500 New energy: -10089.8744421937 LBFGS step = 0.000170450 Function value and RMS = -10089.8744421937 0.0001640965 after 3513 LBFGS steps Proposed step size: 0.0001181123 New energy: -10089.8744423818 LBFGS step = 0.000118112 Function value and RMS = -10089.8744423818 0.0002157493 after 3514 LBFGS steps Proposed step size: 0.0006921981 New energy: -10089.8744425327 LBFGS step = 0.000692198 Function value and RMS = -10089.8744425327 0.0002688568 after 3515 LBFGS steps Proposed step size: 0.0023226933 New energy: -10089.8744424796 LBFGS step = 0.002322693 Function value and RMS = -10089.8744424796 0.0007854251 after 3516 LBFGS steps Proposed step size: 0.0000324036 New energy: -10089.8744429518 LBFGS step = 0.000032404 Function value and RMS = -10089.8744429518 0.0001960668 after 3517 LBFGS steps Proposed step size: 0.0002349748 New energy: -10089.8744430952 LBFGS step = 0.000234975 Function value and RMS = -10089.8744430952 0.0001719916 after 3518 LBFGS steps Proposed step size: 0.0007228412 New energy: -10089.8744432498 LBFGS step = 0.000722841 Function value and RMS = -10089.8744432498 0.0002278370 after 3519 LBFGS steps Proposed step size: 0.0009393800 New energy: -10089.8744435273 LBFGS step = 0.000939380 Function value and RMS = -10089.8744435273 0.0004036812 after 3520 LBFGS steps Proposed step size: 0.0009127914 New energy: -10089.8744437220 LBFGS step = 0.000912791 Function value and RMS = -10089.8744437220 0.0002383265 after 3521 LBFGS steps Proposed step size: 0.0002898730 New energy: -10089.8744439464 LBFGS step = 0.000289873 Function value and RMS = -10089.8744439464 0.0001849037 after 3522 LBFGS steps Proposed step size: 0.0005123958 New energy: -10089.8744441476 LBFGS step = 0.000512396 Function value and RMS = -10089.8744441476 0.0003083093 after 3523 LBFGS steps Proposed step size: 0.0006164157 New energy: -10089.8744442631 LBFGS step = 0.000616416 Function value and RMS = -10089.8744442631 0.0003205035 after 3524 LBFGS steps Proposed step size: 0.0005164701 New energy: -10089.8744445005 LBFGS step = 0.000516470 Function value and RMS = -10089.8744445005 0.0002459978 after 3525 LBFGS steps Proposed step size: 0.0016707796 New energy: -10089.8744447744 LBFGS step = 0.001670780 Function value and RMS = -10089.8744447744 0.0003714060 after 3526 LBFGS steps Proposed step size: 0.0005846350 New energy: -10089.8744450072 LBFGS step = 0.000584635 Function value and RMS = -10089.8744450072 0.0003145330 after 3527 LBFGS steps Proposed step size: 0.0001197964 New energy: -10089.8744450686 LBFGS step = 0.000119796 Function value and RMS = -10089.8744450686 0.0002560309 after 3528 LBFGS steps Proposed step size: 0.0009364676 New energy: -10089.8744454598 LBFGS step = 0.000936468 Function value and RMS = -10089.8744454598 0.0003181076 after 3529 LBFGS steps Proposed step size: 0.0008172632 New energy: -10089.8744455436 LBFGS step = 0.000817263 Function value and RMS = -10089.8744455436 0.0004871902 after 3530 LBFGS steps Proposed step size: 0.0000473826 New energy: -10089.8744457122 LBFGS step = 0.000047383 Function value and RMS = -10089.8744457122 0.0002663644 after 3531 LBFGS steps Proposed step size: 0.0003340101 New energy: -10089.8744458910 LBFGS step = 0.000334010 Function value and RMS = -10089.8744458910 0.0001754828 after 3532 LBFGS steps Proposed step size: 0.0007044103 New energy: -10089.8744461285 LBFGS step = 0.000704410 Function value and RMS = -10089.8744461285 0.0002487492 after 3533 LBFGS steps Proposed step size: 0.0010480809 New energy: -10089.8744463166 LBFGS step = 0.001048081 Function value and RMS = -10089.8744463166 0.0002542291 after 3534 LBFGS steps Proposed step size: 0.0012106364 New energy: -10089.8744454850 LBFGS step = 0.001210636 Function value and RMS = -10089.8744454850 0.0013317550 after 3535 LBFGS steps Proposed step size: 0.0004108473 New energy: -10089.8744467199 LBFGS step = 0.000410847 Function value and RMS = -10089.8744467199 0.0002097278 after 3536 LBFGS steps Proposed step size: 0.0000151642 New energy: -10089.8744468819 LBFGS step = 0.000015164 Function value and RMS = -10089.8744468819 0.0001562353 after 3537 LBFGS steps Proposed step size: 0.0002383949 New energy: -10089.8744470468 LBFGS step = 0.000238395 Function value and RMS = -10089.8744470468 0.0002177406 after 3538 LBFGS steps Proposed step size: 0.0004905470 New energy: -10089.8744472079 LBFGS step = 0.000490547 Function value and RMS = -10089.8744472079 0.0004862146 after 3539 LBFGS steps Proposed step size: 0.0002401218 New energy: -10089.8744473588 LBFGS step = 0.000240122 Function value and RMS = -10089.8744473588 0.0002606139 after 3540 LBFGS steps Proposed step size: 0.0006759057 New energy: -10089.8744476531 LBFGS step = 0.000675906 Function value and RMS = -10089.8744476531 0.0001943327 after 3541 LBFGS steps Proposed step size: 0.0006119387 New energy: -10089.8744478272 LBFGS step = 0.000611939 Function value and RMS = -10089.8744478272 0.0002289908 after 3542 LBFGS steps Proposed step size: 0.0012485512 New energy: -10089.8744481001 LBFGS step = 0.001248551 Function value and RMS = -10089.8744481001 0.0003424688 after 3543 LBFGS steps Proposed step size: 0.0020297980 New energy: -10089.8744482715 LBFGS step = 0.002029798 Function value and RMS = -10089.8744482715 0.0005942782 after 3544 LBFGS steps Proposed step size: 0.0003458972 New energy: -10089.8744485145 LBFGS step = 0.000345897 Function value and RMS = -10089.8744485145 0.0001953265 after 3545 LBFGS steps Proposed step size: 0.0000390737 New energy: -10089.8744486654 LBFGS step = 0.000039074 Function value and RMS = -10089.8744486654 0.0001829924 after 3546 LBFGS steps Proposed step size: 0.0004390149 New energy: -10089.8744489169 LBFGS step = 0.000439015 Function value and RMS = -10089.8744489169 0.0002524998 after 3547 LBFGS steps Proposed step size: 0.0012046805 New energy: -10089.8744490277 LBFGS step = 0.001204681 Function value and RMS = -10089.8744490277 0.0005091603 after 3548 LBFGS steps Proposed step size: 0.0006339117 New energy: -10089.8744493034 LBFGS step = 0.000633912 Function value and RMS = -10089.8744493034 0.0002245472 after 3549 LBFGS steps Proposed step size: 0.0006580505 New energy: -10089.8744493322 LBFGS step = 0.000658051 Function value and RMS = -10089.8744493322 0.0001794726 after 3550 LBFGS steps Proposed step size: 0.0007278499 New energy: -10089.8744494114 LBFGS step = 0.000727850 Function value and RMS = -10089.8744494114 0.0002223924 after 3551 LBFGS steps Proposed step size: 0.0010810871 New energy: -10089.8744497085 LBFGS step = 0.001081087 Function value and RMS = -10089.8744497085 0.0002912728 after 3552 LBFGS steps Proposed step size: 0.0019724003 New energy: -10089.8744497923 LBFGS step = 0.001972400 Function value and RMS = -10089.8744497923 0.0006830010 after 3553 LBFGS steps Proposed step size: 0.0003663364 New energy: -10089.8744501462 LBFGS step = 0.000366336 Function value and RMS = -10089.8744501462 0.0002203893 after 3554 LBFGS steps Proposed step size: 0.0001955591 New energy: -10089.8744502841 LBFGS step = 0.000195559 Function value and RMS = -10089.8744502841 0.0001804838 after 3555 LBFGS steps Proposed step size: 0.0001535643 New energy: -10089.8744504414 LBFGS step = 0.000153564 Function value and RMS = -10089.8744504414 0.0002348033 after 3556 LBFGS steps Proposed step size: 0.0007505677 New energy: -10089.8744506706 LBFGS step = 0.000750568 Function value and RMS = -10089.8744506706 0.0002875578 after 3557 LBFGS steps Proposed step size: 0.0019434644 New energy: -10089.8744506482 LBFGS step = 0.001943464 Function value and RMS = -10089.8744506482 0.0007388686 after 3558 LBFGS steps Proposed step size: 0.0000409065 New energy: -10089.8744510338 LBFGS step = 0.000040906 Function value and RMS = -10089.8744510338 0.0001935960 after 3559 LBFGS steps Proposed step size: 0.0002332591 New energy: -10089.8744511530 LBFGS step = 0.000233259 Function value and RMS = -10089.8744511530 0.0001671232 after 3560 LBFGS steps Proposed step size: 0.0006479782 New energy: -10089.8744513504 LBFGS step = 0.000647978 Function value and RMS = -10089.8744513504 0.0002344463 after 3561 LBFGS steps Proposed step size: 0.0007794065 New energy: -10089.8744515739 LBFGS step = 0.000779407 Function value and RMS = -10089.8744515739 0.0002929849 after 3562 LBFGS steps Proposed step size: 0.0017303578 New energy: -10089.8744516242 LBFGS step = 0.001730358 Function value and RMS = -10089.8744516242 0.0006785078 after 3563 LBFGS steps Proposed step size: 0.0003673826 New energy: -10089.8744519698 LBFGS step = 0.000367383 Function value and RMS = -10089.8744519698 0.0002015607 after 3564 LBFGS steps Proposed step size: 0.0001245166 New energy: -10089.8744520908 LBFGS step = 0.000124517 Function value and RMS = -10089.8744520908 0.0001782414 after 3565 LBFGS steps Proposed step size: 0.0002064041 New energy: -10089.8744523032 LBFGS step = 0.000206404 Function value and RMS = -10089.8744523032 0.0002473679 after 3566 LBFGS steps Proposed step size: 0.0007122957 New energy: -10089.8744524084 LBFGS step = 0.000712296 Function value and RMS = -10089.8744524084 0.0003094692 after 3567 LBFGS steps Proposed step size: 0.0019343600 New energy: -10089.8744525593 LBFGS step = 0.001934360 Function value and RMS = -10089.8744525593 0.0005787809 after 3568 LBFGS steps Proposed step size: 0.0000373298 New energy: -10089.8744528824 LBFGS step = 0.000037330 Function value and RMS = -10089.8744528824 0.0001962820 after 3569 LBFGS steps Proposed step size: 0.0002406120 New energy: -10089.8744530194 LBFGS step = 0.000240612 Function value and RMS = -10089.8744530194 0.0001925520 after 3570 LBFGS steps Proposed step size: 0.0005274823 New energy: -10089.8744531088 LBFGS step = 0.000527482 Function value and RMS = -10089.8744531088 0.0002550081 after 3571 LBFGS steps Proposed step size: 0.0008651920 New energy: -10089.8744534533 LBFGS step = 0.000865192 Function value and RMS = -10089.8744534533 0.0003316900 after 3572 LBFGS steps Proposed step size: 0.0017938582 New energy: -10089.8744535046 LBFGS step = 0.001793858 Function value and RMS = -10089.8744535046 0.0005617494 after 3573 LBFGS steps Proposed step size: 0.0003031712 New energy: -10089.8744538222 LBFGS step = 0.000303171 Function value and RMS = -10089.8744538222 0.0001951379 after 3574 LBFGS steps Proposed step size: 0.0000761341 New energy: -10089.8744539395 LBFGS step = 0.000076134 Function value and RMS = -10089.8744539395 0.0001938202 after 3575 LBFGS steps Proposed step size: 0.0002710440 New energy: -10089.8744540894 LBFGS step = 0.000271044 Function value and RMS = -10089.8744540894 0.0002527028 after 3576 LBFGS steps Proposed step size: 0.0008898684 New energy: -10089.8744542915 LBFGS step = 0.000889868 Function value and RMS = -10089.8744542915 0.0004230829 after 3577 LBFGS steps Proposed step size: 0.0011942755 New energy: -10089.8744545756 LBFGS step = 0.001194276 Function value and RMS = -10089.8744545756 0.0002548388 after 3578 LBFGS steps Proposed step size: 0.0005275091 New energy: -10089.8744547479 LBFGS step = 0.000527509 Function value and RMS = -10089.8744547479 0.0001778325 after 3579 LBFGS steps Proposed step size: 0.0008087395 New energy: -10089.8744549593 LBFGS step = 0.000808740 Function value and RMS = -10089.8744549593 0.0002489008 after 3580 LBFGS steps Proposed step size: 0.0006981806 New energy: -10089.8744550496 LBFGS step = 0.000698181 Function value and RMS = -10089.8744550496 0.0003981013 after 3581 LBFGS steps Proposed step size: 0.0002387595 New energy: -10089.8744552257 LBFGS step = 0.000238760 Function value and RMS = -10089.8744552257 0.0002554466 after 3582 LBFGS steps Proposed step size: 0.0004283235 New energy: -10089.8744554818 LBFGS step = 0.000428323 Function value and RMS = -10089.8744554818 0.0001874238 after 3583 LBFGS steps Proposed step size: 0.0002982261 New energy: -10089.8744556243 LBFGS step = 0.000298226 Function value and RMS = -10089.8744556243 0.0002216241 after 3584 LBFGS steps Proposed step size: 0.0010109565 New energy: -10089.8744558729 LBFGS step = 0.001010956 Function value and RMS = -10089.8744558729 0.0003755358 after 3585 LBFGS steps Proposed step size: 0.0005415378 New energy: -10089.8744560312 LBFGS step = 0.000541538 Function value and RMS = -10089.8744560312 0.0002337362 after 3586 LBFGS steps Proposed step size: 0.0002336140 New energy: -10089.8744560713 LBFGS step = 0.000233614 Function value and RMS = -10089.8744560713 0.0001916829 after 3587 LBFGS steps Proposed step size: 0.0004439184 New energy: -10089.8744562371 LBFGS step = 0.000443918 Function value and RMS = -10089.8744562371 0.0002430622 after 3588 LBFGS steps Proposed step size: 0.0005220021 New energy: -10089.8744563181 LBFGS step = 0.000522002 Function value and RMS = -10089.8744563181 0.0003105290 after 3589 LBFGS steps Proposed step size: 0.0002919917 New energy: -10089.8744564969 LBFGS step = 0.000291992 Function value and RMS = -10089.8744564969 0.0002228254 after 3590 LBFGS steps Proposed step size: 0.0005984160 New energy: -10089.8744567661 LBFGS step = 0.000598416 Function value and RMS = -10089.8744567661 0.0002146142 after 3591 LBFGS steps Proposed step size: 0.0003852555 New energy: -10089.8744568145 LBFGS step = 0.000385256 Function value and RMS = -10089.8744568145 0.0003406083 after 3592 LBFGS steps Proposed step size: 0.0000730189 New energy: -10089.8744569607 LBFGS step = 0.000073019 Function value and RMS = -10089.8744569607 0.0002189957 after 3593 LBFGS steps Proposed step size: 0.0003789981 New energy: -10089.8744571181 LBFGS step = 0.000378998 Function value and RMS = -10089.8744571181 0.0001786408 after 3594 LBFGS steps Proposed step size: 0.0003133928 New energy: -10089.8744572103 LBFGS step = 0.000313393 Function value and RMS = -10089.8744572103 0.0001921480 after 3595 LBFGS steps Proposed step size: 0.0007547362 New energy: -10089.8744574655 LBFGS step = 0.000754736 Function value and RMS = -10089.8744574655 0.0004425452 after 3596 LBFGS steps Proposed step size: 0.0009306342 New energy: -10089.8744577039 LBFGS step = 0.000930634 Function value and RMS = -10089.8744577039 0.0002383103 after 3597 LBFGS steps Proposed step size: 0.0000796731 New energy: -10089.8744577663 LBFGS step = 0.000079673 Function value and RMS = -10089.8744577663 0.0001644396 after 3598 LBFGS steps Proposed step size: 0.0000496343 New energy: -10089.8744579703 LBFGS step = 0.000049634 Function value and RMS = -10089.8744579703 0.0001942706 after 3599 LBFGS steps Proposed step size: 0.0004471732 New energy: -10089.8744580159 LBFGS step = 0.000447173 Function value and RMS = -10089.8744580159 0.0003734504 after 3600 LBFGS steps Proposed step size: 0.0002501351 New energy: -10089.8744582171 LBFGS step = 0.000250135 Function value and RMS = -10089.8744582171 0.0002316507 after 3601 LBFGS steps Proposed step size: 0.0006404708 New energy: -10089.8744584173 LBFGS step = 0.000640471 Function value and RMS = -10089.8744584173 0.0001729590 after 3602 LBFGS steps Proposed step size: 0.0004247513 New energy: -10089.8744585430 LBFGS step = 0.000424751 Function value and RMS = -10089.8744585430 0.0002003458 after 3603 LBFGS steps Proposed step size: 0.0013374539 New energy: -10089.8744586539 LBFGS step = 0.001337454 Function value and RMS = -10089.8744586539 0.0004489857 after 3604 LBFGS steps Proposed step size: 0.0003072954 New energy: -10089.8744588904 LBFGS step = 0.000307295 Function value and RMS = -10089.8744588904 0.0002164867 after 3605 LBFGS steps Proposed step size: 0.0000553214 New energy: -10089.8744589826 LBFGS step = 0.000055321 Function value and RMS = -10089.8744589826 0.0001822695 after 3606 LBFGS steps Proposed step size: 0.0002117448 New energy: -10089.8744591335 LBFGS step = 0.000211745 Function value and RMS = -10089.8744591335 0.0002086893 after 3607 LBFGS steps Proposed step size: 0.0007541439 New energy: -10089.8744592816 LBFGS step = 0.000754144 Function value and RMS = -10089.8744592816 0.0004374022 after 3608 LBFGS steps Proposed step size: 0.0003137487 New energy: -10089.8744594194 LBFGS step = 0.000313749 Function value and RMS = -10089.8744594194 0.0002160161 after 3609 LBFGS steps Proposed step size: 0.0005539807 New energy: -10089.8744595228 LBFGS step = 0.000553981 Function value and RMS = -10089.8744595228 0.0001626321 after 3610 LBFGS steps Proposed step size: 0.0004534840 New energy: -10089.8744596671 LBFGS step = 0.000453484 Function value and RMS = -10089.8744596671 0.0001899045 after 3611 LBFGS steps Proposed step size: 0.0008015829 New energy: -10089.8744598432 LBFGS step = 0.000801583 Function value and RMS = -10089.8744598432 0.0002660498 after 3612 LBFGS steps Proposed step size: 0.0012905685 New energy: -10089.8744598972 LBFGS step = 0.001290569 Function value and RMS = -10089.8744598972 0.0005408849 after 3613 LBFGS steps Proposed step size: 0.0004180582 New energy: -10089.8744601142 LBFGS step = 0.000418058 Function value and RMS = -10089.8744601142 0.0001706366 after 3614 LBFGS steps Proposed step size: 0.0001833560 New energy: -10089.8744601645 LBFGS step = 0.000183356 Function value and RMS = -10089.8744601645 0.0001498393 after 3615 LBFGS steps Proposed step size: 0.0000511172 New energy: -10089.8744603693 LBFGS step = 0.000051117 Function value and RMS = -10089.8744603693 0.0001949925 after 3616 LBFGS steps Proposed step size: 0.0004802010 New energy: -10089.8744604969 LBFGS step = 0.000480201 Function value and RMS = -10089.8744604969 0.0003013419 after 3617 LBFGS steps Proposed step size: 0.0009537618 New energy: -10089.8744606813 LBFGS step = 0.000953762 Function value and RMS = -10089.8744606813 0.0002719327 after 3618 LBFGS steps Proposed step size: 0.0003953090 New energy: -10089.8744607903 LBFGS step = 0.000395309 Function value and RMS = -10089.8744607903 0.0001560372 after 3619 LBFGS steps Proposed step size: 0.0005643520 New energy: -10089.8744609207 LBFGS step = 0.000564352 Function value and RMS = -10089.8744609207 0.0001838045 after 3620 LBFGS steps Proposed step size: 0.0003890861 New energy: -10089.8744610930 LBFGS step = 0.000389086 Function value and RMS = -10089.8744610930 0.0002209712 after 3621 LBFGS steps Proposed step size: 0.0006005888 New energy: -10089.8744612262 LBFGS step = 0.000600589 Function value and RMS = -10089.8744612262 0.0002140909 after 3622 LBFGS steps Proposed step size: 0.0001696604 New energy: -10089.8744613025 LBFGS step = 0.000169660 Function value and RMS = -10089.8744613025 0.0002475021 after 3623 LBFGS steps Proposed step size: 0.0000682314 New energy: -10089.8744613240 LBFGS step = 0.000068231 Function value and RMS = -10089.8744613240 0.0001842065 after 3624 LBFGS steps Proposed step size: 0.0001629641 New energy: -10089.8744615596 LBFGS step = 0.000162964 Function value and RMS = -10089.8744615596 0.0001894607 after 3625 LBFGS steps Proposed step size: 0.0004698173 New energy: -10089.8744616508 LBFGS step = 0.000469817 Function value and RMS = -10089.8744616508 0.0002796848 after 3626 LBFGS steps Proposed step size: 0.0006082641 New energy: -10089.8744617766 LBFGS step = 0.000608264 Function value and RMS = -10089.8744617766 0.0001716549 after 3627 LBFGS steps Proposed step size: 0.0004591631 New energy: -10089.8744619172 LBFGS step = 0.000459163 Function value and RMS = -10089.8744619172 0.0001514542 after 3628 LBFGS steps Proposed step size: 0.0005629898 New energy: -10089.8744620001 LBFGS step = 0.000562990 Function value and RMS = -10089.8744620001 0.0002362463 after 3629 LBFGS steps Proposed step size: 0.0004261433 New energy: -10089.8744621444 LBFGS step = 0.000426143 Function value and RMS = -10089.8744621444 0.0002375294 after 3630 LBFGS steps Proposed step size: 0.0001386119 New energy: -10089.8744621454 LBFGS step = 0.000138612 Function value and RMS = -10089.8744621454 0.0001803168 after 3631 LBFGS steps Proposed step size: 0.0002481869 New energy: -10089.8744623875 LBFGS step = 0.000248187 Function value and RMS = -10089.8744623875 0.0002906893 after 3632 LBFGS steps Proposed step size: 0.0001970744 New energy: -10089.8744624658 LBFGS step = 0.000197074 Function value and RMS = -10089.8744624658 0.0002174213 after 3633 LBFGS steps Proposed step size: 0.0001910038 New energy: -10089.8744625542 LBFGS step = 0.000191004 Function value and RMS = -10089.8744625542 0.0001845195 after 3634 LBFGS steps Proposed step size: 0.0008668174 New energy: -10089.8744627666 LBFGS step = 0.000866817 Function value and RMS = -10089.8744627666 0.0002496166 after 3635 LBFGS steps Proposed step size: 0.0006068077 New energy: -10089.8744627628 LBFGS step = 0.000606808 Function value and RMS = -10089.8744627628 0.0003342984 after 3636 LBFGS steps Proposed step size: 0.0000580615 New energy: -10089.8744628755 LBFGS step = 0.000058062 Function value and RMS = -10089.8744628755 0.0001800364 after 3637 LBFGS steps Proposed step size: 0.0000907638 New energy: -10089.8744630395 LBFGS step = 0.000090764 Function value and RMS = -10089.8744630395 0.0001405057 after 3638 LBFGS steps Proposed step size: 0.0002318299 New energy: -10089.8744630637 LBFGS step = 0.000231830 Function value and RMS = -10089.8744630637 0.0001811761 after 3639 LBFGS steps Proposed step size: 0.0004845002 New energy: -10089.8744631028 LBFGS step = 0.000484500 Function value and RMS = -10089.8744631028 0.0001894891 after 3640 LBFGS steps Proposed step size: 0.0016936375 New energy: -10089.8744626334 LBFGS step = 0.001693637 Function value and RMS = -10089.8744626334 0.0011806697 after 3641 LBFGS steps Proposed step size: 0.0005783434 New energy: -10089.8744634325 LBFGS step = 0.000578343 Function value and RMS = -10089.8744634325 0.0001817300 after 3642 LBFGS steps Proposed step size: 0.0000816601 New energy: -10089.8744634874 LBFGS step = 0.000081660 Function value and RMS = -10089.8744634874 0.0001307633 after 3643 LBFGS steps Proposed step size: 0.0005583758 New energy: -10089.8744636131 LBFGS step = 0.000558376 Function value and RMS = -10089.8744636131 0.0001513754 after 3644 LBFGS steps Proposed step size: 0.0005536267 New energy: -10089.8744637584 LBFGS step = 0.000553627 Function value and RMS = -10089.8744637584 0.0002324133 after 3645 LBFGS steps Proposed step size: 0.0009567270 New energy: -10089.8744639270 LBFGS step = 0.000956727 Function value and RMS = -10089.8744639270 0.0001965294 after 3646 LBFGS steps Proposed step size: 0.0001703117 New energy: -10089.8744639829 LBFGS step = 0.000170312 Function value and RMS = -10089.8744639829 0.0001516787 after 3647 LBFGS steps Proposed step size: 0.0001813137 New energy: -10089.8744640956 LBFGS step = 0.000181314 Function value and RMS = -10089.8744640956 0.0001758583 after 3648 LBFGS steps Proposed step size: 0.0003690228 New energy: -10089.8744642297 LBFGS step = 0.000369023 Function value and RMS = -10089.8744642297 0.0002339945 after 3649 LBFGS steps Proposed step size: 0.0006172364 New energy: -10089.8744643563 LBFGS step = 0.000617236 Function value and RMS = -10089.8744643563 0.0001909166 after 3650 LBFGS steps Proposed step size: 0.0005634234 New energy: -10089.8744644755 LBFGS step = 0.000563423 Function value and RMS = -10089.8744644755 0.0002198750 after 3651 LBFGS steps Proposed step size: 0.0002810388 New energy: -10089.8744645258 LBFGS step = 0.000281039 Function value and RMS = -10089.8744645258 0.0001624481 after 3652 LBFGS steps Proposed step size: 0.0002685078 New energy: -10089.8744647009 LBFGS step = 0.000268508 Function value and RMS = -10089.8744647009 0.0001655733 after 3653 LBFGS steps Proposed step size: 0.0004169625 New energy: -10089.8744647345 LBFGS step = 0.000416962 Function value and RMS = -10089.8744647345 0.0003400968 after 3654 LBFGS steps Proposed step size: 0.0001810971 New energy: -10089.8744649002 LBFGS step = 0.000181097 Function value and RMS = -10089.8744649002 0.0001707308 after 3655 LBFGS steps Proposed step size: 0.0001776125 New energy: -10089.8744650073 LBFGS step = 0.000177613 Function value and RMS = -10089.8744650073 0.0001588498 after 3656 LBFGS steps Proposed step size: 0.0002681111 New energy: -10089.8744650409 LBFGS step = 0.000268111 Function value and RMS = -10089.8744650409 0.0001911324 after 3657 LBFGS steps Proposed step size: 0.0007102239 New energy: -10089.8744651396 LBFGS step = 0.000710224 Function value and RMS = -10089.8744651396 0.0004220367 after 3658 LBFGS steps Proposed step size: 0.0002624452 New energy: -10089.8744653817 LBFGS step = 0.000262445 Function value and RMS = -10089.8744653817 0.0001874522 after 3659 LBFGS steps Proposed step size: 0.0002307325 New energy: -10089.8744654646 LBFGS step = 0.000230732 Function value and RMS = -10089.8744654646 0.0001481330 after 3660 LBFGS steps Proposed step size: 0.0003044116 New energy: -10089.8744655205 LBFGS step = 0.000304412 Function value and RMS = -10089.8744655205 0.0001816872 after 3661 LBFGS steps Proposed step size: 0.0004938726 New energy: -10089.8744657431 LBFGS step = 0.000493873 Function value and RMS = -10089.8744657431 0.0002466180 after 3662 LBFGS steps Proposed step size: 0.0007901012 New energy: -10089.8744658269 LBFGS step = 0.000790101 Function value and RMS = -10089.8744658269 0.0002778073 after 3663 LBFGS steps Proposed step size: 0.0000308003 New energy: -10089.8744658940 LBFGS step = 0.000030800 Function value and RMS = -10089.8744658940 0.0001462540 after 3664 LBFGS steps Proposed step size: 0.0000741140 New energy: -10089.8744660001 LBFGS step = 0.000074114 Function value and RMS = -10089.8744660001 0.0001760785 after 3665 LBFGS steps Proposed step size: 0.0002603391 New energy: -10089.8744660858 LBFGS step = 0.000260339 Function value and RMS = -10089.8744660858 0.0002152598 after 3666 LBFGS steps Proposed step size: 0.0008203902 New energy: -10089.8744663121 LBFGS step = 0.000820390 Function value and RMS = -10089.8744663121 0.0003917255 after 3667 LBFGS steps Proposed step size: 0.0002509131 New energy: -10089.8744663773 LBFGS step = 0.000250913 Function value and RMS = -10089.8744663773 0.0001574230 after 3668 LBFGS steps Proposed step size: 0.0002076767 New energy: -10089.8744664583 LBFGS step = 0.000207677 Function value and RMS = -10089.8744664583 0.0001568481 after 3669 LBFGS steps Proposed step size: 0.0003530025 New energy: -10089.8744665924 LBFGS step = 0.000353002 Function value and RMS = -10089.8744665924 0.0001902968 after 3670 LBFGS steps Proposed step size: 0.0006945322 New energy: -10089.8744666837 LBFGS step = 0.000694532 Function value and RMS = -10089.8744666837 0.0004356704 after 3671 LBFGS steps Proposed step size: 0.0002824633 New energy: -10089.8744668169 LBFGS step = 0.000282463 Function value and RMS = -10089.8744668169 0.0001892612 after 3672 LBFGS steps Proposed step size: 0.0001658561 New energy: -10089.8744669911 LBFGS step = 0.000165856 Function value and RMS = -10089.8744669911 0.0001422080 after 3673 LBFGS steps Proposed step size: 0.0002305282 New energy: -10089.8744669855 LBFGS step = 0.000230528 Function value and RMS = -10089.8744669855 0.0001767693 after 3674 LBFGS steps Proposed step size: 0.0005090552 New energy: -10089.8744671606 LBFGS step = 0.000509055 Function value and RMS = -10089.8744671606 0.0002637998 after 3675 LBFGS steps Proposed step size: 0.0007405588 New energy: -10089.8744672881 LBFGS step = 0.000740559 Function value and RMS = -10089.8744672881 0.0002188689 after 3676 LBFGS steps Proposed step size: 0.0002130417 New energy: -10089.8744674521 LBFGS step = 0.000213042 Function value and RMS = -10089.8744674521 0.0001451273 after 3677 LBFGS steps Proposed step size: 0.0003430262 New energy: -10089.8744675498 LBFGS step = 0.000343026 Function value and RMS = -10089.8744675498 0.0001932270 after 3678 LBFGS steps Proposed step size: 0.0003860483 New energy: -10089.8744676663 LBFGS step = 0.000386048 Function value and RMS = -10089.8744676663 0.0002686189 after 3679 LBFGS steps Proposed step size: 0.0004538761 New energy: -10089.8744677724 LBFGS step = 0.000453876 Function value and RMS = -10089.8744677724 0.0001979404 after 3680 LBFGS steps Proposed step size: 0.0007932510 New energy: -10089.8744679075 LBFGS step = 0.000793251 Function value and RMS = -10089.8744679075 0.0002944784 after 3681 LBFGS steps Proposed step size: 0.0003365880 New energy: -10089.8744679596 LBFGS step = 0.000336588 Function value and RMS = -10089.8744679596 0.0002031026 after 3682 LBFGS steps Proposed step size: 0.0000741725 New energy: -10089.8744680993 LBFGS step = 0.000074173 Function value and RMS = -10089.8744680993 0.0001846616 after 3683 LBFGS steps Proposed step size: 0.0005909480 New energy: -10089.8744683266 LBFGS step = 0.000590948 Function value and RMS = -10089.8744683266 0.0003872847 after 3684 LBFGS steps Proposed step size: 0.0005025481 New energy: -10089.8744683899 LBFGS step = 0.000502548 Function value and RMS = -10089.8744683899 0.0002197278 after 3685 LBFGS steps Proposed step size: 0.0000693966 New energy: -10089.8744685268 LBFGS step = 0.000069397 Function value and RMS = -10089.8744685268 0.0001464614 after 3686 LBFGS steps Proposed step size: 0.0003910429 New energy: -10089.8744686199 LBFGS step = 0.000391043 Function value and RMS = -10089.8744686199 0.0001322985 after 3687 LBFGS steps Proposed step size: 0.0005645040 New energy: -10089.8744687373 LBFGS step = 0.000564504 Function value and RMS = -10089.8744687373 0.0002876681 after 3688 LBFGS steps Proposed step size: 0.0004572271 New energy: -10089.8744688472 LBFGS step = 0.000457227 Function value and RMS = -10089.8744688472 0.0002003434 after 3689 LBFGS steps Proposed step size: 0.0005495794 New energy: -10089.8744690558 LBFGS step = 0.000549579 Function value and RMS = -10089.8744690558 0.0001712694 after 3690 LBFGS steps Proposed step size: 0.0005744737 New energy: -10089.8744691294 LBFGS step = 0.000574474 Function value and RMS = -10089.8744691294 0.0002871598 after 3691 LBFGS steps Proposed step size: 0.0001604215 New energy: -10089.8744692262 LBFGS step = 0.000160422 Function value and RMS = -10089.8744692262 0.0001759036 after 3692 LBFGS steps Proposed step size: 0.0002580839 New energy: -10089.8744693585 LBFGS step = 0.000258084 Function value and RMS = -10089.8744693585 0.0001678798 after 3693 LBFGS steps Proposed step size: 0.0004022673 New energy: -10089.8744694497 LBFGS step = 0.000402267 Function value and RMS = -10089.8744694497 0.0002021184 after 3694 LBFGS steps Proposed step size: 0.0009164113 New energy: -10089.8744695727 LBFGS step = 0.000916411 Function value and RMS = -10089.8744695727 0.0003432907 after 3695 LBFGS steps Proposed step size: 0.0002493280 New energy: -10089.8744697440 LBFGS step = 0.000249328 Function value and RMS = -10089.8744697440 0.0001640881 after 3696 LBFGS steps Proposed step size: 0.0002213593 New energy: -10089.8744698148 LBFGS step = 0.000221359 Function value and RMS = -10089.8744698148 0.0001585000 after 3697 LBFGS steps Proposed step size: 0.0003244905 New energy: -10089.8744699480 LBFGS step = 0.000324491 Function value and RMS = -10089.8744699480 0.0001788895 after 3698 LBFGS steps Proposed step size: 0.0007273561 New energy: -10089.8744699573 LBFGS step = 0.000727356 Function value and RMS = -10089.8744699573 0.0004842409 after 3699 LBFGS steps Proposed step size: 0.0001182535 New energy: -10089.8744701399 LBFGS step = 0.000118253 Function value and RMS = -10089.8744701399 0.0001633366 after 3700 LBFGS steps Proposed step size: 0.0001046977 New energy: -10089.8744701520 LBFGS step = 0.000104698 Function value and RMS = -10089.8744701520 0.0001223504 after 3701 LBFGS steps Proposed step size: 0.0002647321 New energy: -10089.8744702069 LBFGS step = 0.000264732 Function value and RMS = -10089.8744702069 0.0001591710 after 3702 LBFGS steps Proposed step size: 0.0004410949 New energy: -10089.8744704537 LBFGS step = 0.000441095 Function value and RMS = -10089.8744704537 0.0001983781 after 3703 LBFGS steps Proposed step size: 0.0010131272 New energy: -10089.8744703932 LBFGS step = 0.001013127 Function value and RMS = -10089.8744703932 0.0004679528 after 3704 LBFGS steps Proposed step size: 0.0001069868 New energy: -10089.8744705804 LBFGS step = 0.000106987 Function value and RMS = -10089.8744705804 0.0001327781 after 3705 LBFGS steps Proposed step size: 0.0000118860 New energy: -10089.8744706335 LBFGS step = 0.000011886 Function value and RMS = -10089.8744706335 0.0001204640 after 3706 LBFGS steps Proposed step size: 0.0001795978 New energy: -10089.8744706707 LBFGS step = 0.000179598 Function value and RMS = -10089.8744706707 0.0001571828 after 3707 LBFGS steps Proposed step size: 0.0004470294 New energy: -10089.8744708132 LBFGS step = 0.000447029 Function value and RMS = -10089.8744708132 0.0002852983 after 3708 LBFGS steps Proposed step size: 0.0005883188 New energy: -10089.8744709687 LBFGS step = 0.000588319 Function value and RMS = -10089.8744709687 0.0001769646 after 3709 LBFGS steps Proposed step size: 0.0003505842 New energy: -10089.8744709762 LBFGS step = 0.000350584 Function value and RMS = -10089.8744709762 0.0001331931 after 3710 LBFGS steps Proposed step size: 0.0005689410 New energy: -10089.8744711392 LBFGS step = 0.000568941 Function value and RMS = -10089.8744711392 0.0002169767 after 3711 LBFGS steps Proposed step size: 0.0003326232 New energy: -10089.8744712193 LBFGS step = 0.000332623 Function value and RMS = -10089.8744712193 0.0002096005 after 3712 LBFGS steps Proposed step size: 0.0001415615 New energy: -10089.8744712770 LBFGS step = 0.000141562 Function value and RMS = -10089.8744712770 0.0001638476 after 3713 LBFGS steps Proposed step size: 0.0005096992 New energy: -10089.8744714707 LBFGS step = 0.000509699 Function value and RMS = -10089.8744714707 0.0002237879 after 3714 LBFGS steps Proposed step size: 0.0003093143 New energy: -10089.8744715201 LBFGS step = 0.000309314 Function value and RMS = -10089.8744715201 0.0002445719 after 3715 LBFGS steps Proposed step size: 0.0000912246 New energy: -10089.8744715732 LBFGS step = 0.000091225 Function value and RMS = -10089.8744715732 0.0001717678 after 3716 LBFGS steps Proposed step size: 0.0005718428 New energy: -10089.8744717455 LBFGS step = 0.000571843 Function value and RMS = -10089.8744717455 0.0001364178 after 3717 LBFGS steps Proposed step size: 0.0002792194 New energy: -10089.8744717576 LBFGS step = 0.000279219 Function value and RMS = -10089.8744717576 0.0001569818 after 3718 LBFGS steps Proposed step size: 0.0007923515 New energy: -10089.8744718889 LBFGS step = 0.000792351 Function value and RMS = -10089.8744718889 0.0001702789 after 3719 LBFGS steps Proposed step size: 0.0003829768 New energy: -10089.8744719271 LBFGS step = 0.000382977 Function value and RMS = -10089.8744719271 0.0002463660 after 3720 LBFGS steps Proposed step size: 0.0000867424 New energy: -10089.8744720407 LBFGS step = 0.000086742 Function value and RMS = -10089.8744720407 0.0001729944 after 3721 LBFGS steps Proposed step size: 0.0002061046 New energy: -10089.8744721189 LBFGS step = 0.000206105 Function value and RMS = -10089.8744721189 0.0001442138 after 3722 LBFGS steps Proposed step size: 0.0003149658 New energy: -10089.8744722717 LBFGS step = 0.000314966 Function value and RMS = -10089.8744722717 0.0001891521 after 3723 LBFGS steps Proposed step size: 0.0005265318 New energy: -10089.8744722996 LBFGS step = 0.000526532 Function value and RMS = -10089.8744722996 0.0001672589 after 3724 LBFGS steps Proposed step size: 0.0007103979 New energy: -10089.8744724775 LBFGS step = 0.000710398 Function value and RMS = -10089.8744724775 0.0002291095 after 3725 LBFGS steps Proposed step size: 0.0005597710 New energy: -10089.8744724179 LBFGS step = 0.000559771 Function value and RMS = -10089.8744724179 0.0002174701 after 3726 LBFGS steps Proposed step size: 0.0001041969 New energy: -10089.8744725417 LBFGS step = 0.000104197 Function value and RMS = -10089.8744725417 0.0001436955 after 3727 LBFGS steps Proposed step size: 0.0001236436 New energy: -10089.8744726125 LBFGS step = 0.000123644 Function value and RMS = -10089.8744726125 0.0001406904 after 3728 LBFGS steps Proposed step size: 0.0003609410 New energy: -10089.8744727569 LBFGS step = 0.000360941 Function value and RMS = -10089.8744727569 0.0002078144 after 3729 LBFGS steps Proposed step size: 0.0005961757 New energy: -10089.8744728575 LBFGS step = 0.000596176 Function value and RMS = -10089.8744728575 0.0001577095 after 3730 LBFGS steps Proposed step size: 0.0003196334 New energy: -10089.8744729133 LBFGS step = 0.000319633 Function value and RMS = -10089.8744729133 0.0001348661 after 3731 LBFGS steps Proposed step size: 0.0004404481 New energy: -10089.8744729403 LBFGS step = 0.000440448 Function value and RMS = -10089.8744729403 0.0001519381 after 3732 LBFGS steps Proposed step size: 0.0003072133 New energy: -10089.8744731462 LBFGS step = 0.000307213 Function value and RMS = -10089.8744731462 0.0001815425 after 3733 LBFGS steps Proposed step size: 0.0003329076 New energy: -10089.8744731117 LBFGS step = 0.000332908 Function value and RMS = -10089.8744731117 0.0001528819 after 3734 LBFGS steps Proposed step size: 0.0003094294 New energy: -10089.8744732477 LBFGS step = 0.000309429 Function value and RMS = -10089.8744732477 0.0001724188 after 3735 LBFGS steps Proposed step size: 0.0001674400 New energy: -10089.8744732542 LBFGS step = 0.000167440 Function value and RMS = -10089.8744732542 0.0001479375 after 3736 LBFGS steps Proposed step size: 0.0003590843 New energy: -10089.8744733231 LBFGS step = 0.000359084 Function value and RMS = -10089.8744733231 0.0001602492 after 3737 LBFGS steps Proposed step size: 0.0004640656 New energy: -10089.8744734619 LBFGS step = 0.000464066 Function value and RMS = -10089.8744734619 0.0002162996 after 3738 LBFGS steps Proposed step size: 0.0002964678 New energy: -10089.8744735336 LBFGS step = 0.000296468 Function value and RMS = -10089.8744735336 0.0001418812 after 3739 LBFGS steps Proposed step size: 0.0004124128 New energy: -10089.8744736658 LBFGS step = 0.000412413 Function value and RMS = -10089.8744736658 0.0001449083 after 3740 LBFGS steps Proposed step size: 0.0003280352 New energy: -10089.8744736128 LBFGS step = 0.000328035 Function value and RMS = -10089.8744736128 0.0001831000 after 3741 LBFGS steps Proposed step size: 0.0005438642 New energy: -10089.8744737888 LBFGS step = 0.000543864 Function value and RMS = -10089.8744737888 0.0002101957 after 3742 LBFGS steps Proposed step size: 0.0002179080 New energy: -10089.8744738819 LBFGS step = 0.000217908 Function value and RMS = -10089.8744738819 0.0001514919 after 3743 LBFGS steps Proposed step size: 0.0001421425 New energy: -10089.8744739220 LBFGS step = 0.000142142 Function value and RMS = -10089.8744739220 0.0001493170 after 3744 LBFGS steps Proposed step size: 0.0003091714 New energy: -10089.8744740477 LBFGS step = 0.000309171 Function value and RMS = -10089.8744740477 0.0001947965 after 3745 LBFGS steps Proposed step size: 0.0005070379 New energy: -10089.8744741427 LBFGS step = 0.000507038 Function value and RMS = -10089.8744741427 0.0001925730 after 3746 LBFGS steps Proposed step size: 0.0003469231 New energy: -10089.8744742330 LBFGS step = 0.000346923 Function value and RMS = -10089.8744742330 0.0001426847 after 3747 LBFGS steps Proposed step size: 0.0005110761 New energy: -10089.8744743383 LBFGS step = 0.000511076 Function value and RMS = -10089.8744743383 0.0001571650 after 3748 LBFGS steps Proposed step size: 0.0003016267 New energy: -10089.8744744025 LBFGS step = 0.000301627 Function value and RMS = -10089.8744744025 0.0001686385 after 3749 LBFGS steps Proposed step size: 0.0003512170 New energy: -10089.8744744612 LBFGS step = 0.000351217 Function value and RMS = -10089.8744744612 0.0001543594 after 3750 LBFGS steps Proposed step size: 0.0004441815 New energy: -10089.8744745087 LBFGS step = 0.000444181 Function value and RMS = -10089.8744745087 0.0002622275 after 3751 LBFGS steps Proposed step size: 0.0000143987 New energy: -10089.8744745776 LBFGS step = 0.000014399 Function value and RMS = -10089.8744745776 0.0001386181 after 3752 LBFGS steps Proposed step size: 0.0001144130 New energy: -10089.8744746950 LBFGS step = 0.000114413 Function value and RMS = -10089.8744746950 0.0001286232 after 3753 LBFGS steps Proposed step size: 0.0003246553 New energy: -10089.8744747303 LBFGS step = 0.000324655 Function value and RMS = -10089.8744747303 0.0001498872 after 3754 LBFGS steps Proposed step size: 0.0005509771 New energy: -10089.8744748151 LBFGS step = 0.000550977 Function value and RMS = -10089.8744748151 0.0002429508 after 3755 LBFGS steps Proposed step size: 0.0006573880 New energy: -10089.8744748728 LBFGS step = 0.000657388 Function value and RMS = -10089.8744748728 0.0001472004 after 3756 LBFGS steps Proposed step size: 0.0001107510 New energy: -10089.8744749138 LBFGS step = 0.000110751 Function value and RMS = -10089.8744749138 0.0001061447 after 3757 LBFGS steps Proposed step size: 0.0001368437 New energy: -10089.8744750703 LBFGS step = 0.000136844 Function value and RMS = -10089.8744750703 0.0001435098 after 3758 LBFGS steps Proposed step size: 0.0002240453 New energy: -10089.8744750777 LBFGS step = 0.000224045 Function value and RMS = -10089.8744750777 0.0001840176 after 3759 LBFGS steps Proposed step size: 0.0002940731 New energy: -10089.8744751783 LBFGS step = 0.000294073 Function value and RMS = -10089.8744751783 0.0001473814 after 3760 LBFGS steps Proposed step size: 0.0004847031 New energy: -10089.8744752286 LBFGS step = 0.000484703 Function value and RMS = -10089.8744752286 0.0002410435 after 3761 LBFGS steps Proposed step size: 0.0001627699 New energy: -10089.8744752873 LBFGS step = 0.000162770 Function value and RMS = -10089.8744752873 0.0001292170 after 3762 LBFGS steps Proposed step size: 0.0001061004 New energy: -10089.8744754167 LBFGS step = 0.000106100 Function value and RMS = -10089.8744754167 0.0001228970 after 3763 LBFGS steps Proposed step size: 0.0003106298 New energy: -10089.8744754046 LBFGS step = 0.000310630 Function value and RMS = -10089.8744754046 0.0001483372 after 3764 LBFGS steps Proposed step size: 0.0004468331 New energy: -10089.8744753646 LBFGS step = 0.000446833 Function value and RMS = -10089.8744753646 0.0003147441 after 3765 LBFGS steps Proposed step size: 0.0000268821 New energy: -10089.8744755182 LBFGS step = 0.000026882 Function value and RMS = -10089.8744755182 0.0001309206 after 3766 LBFGS steps Proposed step size: 0.0000919943 New energy: -10089.8744755341 LBFGS step = 0.000091994 Function value and RMS = -10089.8744755341 0.0000971320 after 3767 LBFGS steps Proposed step size: 0.0001890725 New energy: -10089.8744755238 LBFGS step = 0.000189073 Function value and RMS = -10089.8744755238 0.0001303460 after 3768 LBFGS steps Proposed step size: 0.0002978336 New energy: -10089.8744756207 LBFGS step = 0.000297834 Function value and RMS = -10089.8744756207 0.0001418074 after 3769 LBFGS steps Proposed step size: 0.0007449271 New energy: -10089.8744755294 LBFGS step = 0.000744927 Function value and RMS = -10089.8744755294 0.0005760930 after 3770 LBFGS steps Proposed step size: 0.0001249614 New energy: -10089.8744757567 LBFGS step = 0.000124961 Function value and RMS = -10089.8744757567 0.0001216393 after 3771 LBFGS steps Proposed step size: 0.0000158232 New energy: -10089.8744758321 LBFGS step = 0.000015823 Function value and RMS = -10089.8744758321 0.0000900811 after 3772 LBFGS steps Proposed step size: 0.0001934810 New energy: -10089.8744759075 LBFGS step = 0.000193481 Function value and RMS = -10089.8744759075 0.0001256129 after 3773 LBFGS steps Proposed step size: 0.0002870642 New energy: -10089.8744759243 LBFGS step = 0.000287064 Function value and RMS = -10089.8744759243 0.0001421687 after 3774 LBFGS steps Proposed step size: 0.0008733645 New energy: -10089.8744757352 LBFGS step = 0.000873365 Function value and RMS = -10089.8744757352 0.0007263233 after 3775 LBFGS steps Proposed step size: 0.0001511477 New energy: -10089.8744761311 LBFGS step = 0.000151148 Function value and RMS = -10089.8744761311 0.0001228232 after 3776 LBFGS steps Proposed step size: 0.0000258368 New energy: -10089.8744761180 LBFGS step = 0.000025837 Function value and RMS = -10089.8744761180 0.0000929861 after 3777 LBFGS steps Proposed step size: 0.0002214577 New energy: -10089.8744761357 LBFGS step = 0.000221458 Function value and RMS = -10089.8744761357 0.0001171516 after 3778 LBFGS steps Proposed step size: 0.0002556061 New energy: -10089.8744763080 LBFGS step = 0.000255606 Function value and RMS = -10089.8744763080 0.0002373563 after 3779 LBFGS steps Proposed step size: 0.0002951602 New energy: -10089.8744763285 LBFGS step = 0.000295160 Function value and RMS = -10089.8744763285 0.0001275891 after 3780 LBFGS steps Proposed step size: 0.0002681173 New energy: -10089.8744763881 LBFGS step = 0.000268117 Function value and RMS = -10089.8744763881 0.0000962704 after 3781 LBFGS steps Proposed step size: 0.0002333640 New energy: -10089.8744764263 LBFGS step = 0.000233364 Function value and RMS = -10089.8744764263 0.0001345705 after 3782 LBFGS steps Proposed step size: 0.0003904134 New energy: -10089.8744765557 LBFGS step = 0.000390413 Function value and RMS = -10089.8744765557 0.0001908545 after 3783 LBFGS steps Proposed step size: 0.0001387359 New energy: -10089.8744765408 LBFGS step = 0.000138736 Function value and RMS = -10089.8744765408 0.0001210742 after 3784 LBFGS steps Proposed step size: 0.0001730857 New energy: -10089.8744766330 LBFGS step = 0.000173086 Function value and RMS = -10089.8744766330 0.0001210220 after 3785 LBFGS steps Proposed step size: 0.0002009488 New energy: -10089.8744766526 LBFGS step = 0.000200949 Function value and RMS = -10089.8744766526 0.0001546246 after 3786 LBFGS steps Proposed step size: 0.0003903248 New energy: -10089.8744767522 LBFGS step = 0.000390325 Function value and RMS = -10089.8744767522 0.0001401831 after 3787 LBFGS steps Proposed step size: 0.0003885524 New energy: -10089.8744768808 LBFGS step = 0.000388552 Function value and RMS = -10089.8744768808 0.0001872660 after 3788 LBFGS steps Proposed step size: 0.0002253528 New energy: -10089.8744768547 LBFGS step = 0.000225353 Function value and RMS = -10089.8744768547 0.0001171936 after 3789 LBFGS steps Proposed step size: 0.0001358877 New energy: -10089.8744769171 LBFGS step = 0.000135888 Function value and RMS = -10089.8744769171 0.0001189824 after 3790 LBFGS steps Proposed step size: 0.0002579745 New energy: -10089.8744769888 LBFGS step = 0.000257974 Function value and RMS = -10089.8744769888 0.0001837037 after 3791 LBFGS steps Proposed step size: 0.0003166713 New energy: -10089.8744770372 LBFGS step = 0.000316671 Function value and RMS = -10089.8744770372 0.0001402396 after 3792 LBFGS steps Proposed step size: 0.0001876747 New energy: -10089.8744770605 LBFGS step = 0.000187675 Function value and RMS = -10089.8744770605 0.0001129953 after 3793 LBFGS steps Proposed step size: 0.0003543240 New energy: -10089.8744771732 LBFGS step = 0.000354324 Function value and RMS = -10089.8744771732 0.0001812932 after 3794 LBFGS steps Proposed step size: 0.0002159048 New energy: -10089.8744772272 LBFGS step = 0.000215905 Function value and RMS = -10089.8744772272 0.0001557894 after 3795 LBFGS steps Proposed step size: 0.0001241130 New energy: -10089.8744773008 LBFGS step = 0.000124113 Function value and RMS = -10089.8744773008 0.0001296293 after 3796 LBFGS steps Proposed step size: 0.0003679627 New energy: -10089.8744774032 LBFGS step = 0.000367963 Function value and RMS = -10089.8744774032 0.0001679834 after 3797 LBFGS steps Proposed step size: 0.0002623948 New energy: -10089.8744774088 LBFGS step = 0.000262395 Function value and RMS = -10089.8744774088 0.0001899096 after 3798 LBFGS steps Proposed step size: 0.0000254487 New energy: -10089.8744774191 LBFGS step = 0.000025449 Function value and RMS = -10089.8744774191 0.0001256016 after 3799 LBFGS steps Proposed step size: 0.0002486335 New energy: -10089.8744775234 LBFGS step = 0.000248633 Function value and RMS = -10089.8744775234 0.0001083400 after 3800 LBFGS steps Proposed step size: 0.0002145244 New energy: -10089.8744775001 LBFGS step = 0.000214524 Function value and RMS = -10089.8744775001 0.0001263798 after 3801 LBFGS steps Proposed step size: 0.0007502789 New energy: -10089.8744775904 LBFGS step = 0.000750279 Function value and RMS = -10089.8744775904 0.0002800389 after 3802 LBFGS steps Proposed step size: 0.0001345138 New energy: -10089.8744776985 LBFGS step = 0.000134514 Function value and RMS = -10089.8744776985 0.0001224205 after 3803 LBFGS steps Proposed step size: 0.0000092203 New energy: -10089.8744777450 LBFGS step = 0.000009220 Function value and RMS = -10089.8744777450 0.0001102322 after 3804 LBFGS steps Proposed step size: 0.0001384006 New energy: -10089.8744777683 LBFGS step = 0.000138401 Function value and RMS = -10089.8744777683 0.0001283823 after 3805 LBFGS steps Proposed step size: 0.0004528076 New energy: -10089.8744777963 LBFGS step = 0.000452808 Function value and RMS = -10089.8744777963 0.0003704060 after 3806 LBFGS steps Proposed step size: 0.0000567820 New energy: -10089.8744779928 LBFGS step = 0.000056782 Function value and RMS = -10089.8744779928 0.0001340700 after 3807 LBFGS steps Proposed step size: 0.0001553521 New energy: -10089.8744778987 LBFGS step = 0.000155352 Function value and RMS = -10089.8744778987 0.0000914976 after 3808 LBFGS steps Proposed step size: 0.0002481692 New energy: -10089.8744779648 LBFGS step = 0.000248169 Function value and RMS = -10089.8744779648 0.0001180997 after 3809 LBFGS steps Proposed step size: 0.0003032643 New energy: -10089.8744780235 LBFGS step = 0.000303264 Function value and RMS = -10089.8744780235 0.0001341005 after 3810 LBFGS steps Proposed step size: 0.0007633761 New energy: -10089.8744780412 LBFGS step = 0.000763376 Function value and RMS = -10089.8744780412 0.0004364061 after 3811 LBFGS steps Proposed step size: 0.0000175914 New energy: -10089.8744781120 LBFGS step = 0.000017591 Function value and RMS = -10089.8744781120 0.0001165219 after 3812 LBFGS steps Proposed step size: 0.0000404028 New energy: -10089.8744782470 LBFGS step = 0.000040403 Function value and RMS = -10089.8744782470 0.0000883004 after 3813 LBFGS steps Proposed step size: 0.0001577324 New energy: -10089.8744783048 LBFGS step = 0.000157732 Function value and RMS = -10089.8744783048 0.0001188938 after 3814 LBFGS steps Proposed step size: 0.0003079984 New energy: -10089.8744783700 LBFGS step = 0.000307998 Function value and RMS = -10089.8744783700 0.0001866990 after 3815 LBFGS steps Proposed step size: 0.0005539240 New energy: -10089.8744784258 LBFGS step = 0.000553924 Function value and RMS = -10089.8744784258 0.0001345540 after 3816 LBFGS steps Proposed step size: 0.0002928782 New energy: -10089.8744784556 LBFGS step = 0.000292878 Function value and RMS = -10089.8744784556 0.0001152005 after 3817 LBFGS steps Proposed step size: 0.0003308533 New energy: -10089.8744785413 LBFGS step = 0.000330853 Function value and RMS = -10089.8744785413 0.0001399107 after 3818 LBFGS steps Proposed step size: 0.0002120369 New energy: -10089.8744786335 LBFGS step = 0.000212037 Function value and RMS = -10089.8744786335 0.0001598803 after 3819 LBFGS steps Proposed step size: 0.0003266541 New energy: -10089.8744787294 LBFGS step = 0.000326654 Function value and RMS = -10089.8744787294 0.0001357725 after 3820 LBFGS steps Proposed step size: 0.0002876389 New energy: -10089.8744787611 LBFGS step = 0.000287639 Function value and RMS = -10089.8744787611 0.0001731997 after 3821 LBFGS steps Proposed step size: 0.0001409763 New energy: -10089.8744788561 LBFGS step = 0.000140976 Function value and RMS = -10089.8744788561 0.0001283756 after 3822 LBFGS steps Proposed step size: 0.0001898447 New energy: -10089.8744789083 LBFGS step = 0.000189845 Function value and RMS = -10089.8744789083 0.0001148936 after 3823 LBFGS steps Proposed step size: 0.0003417676 New energy: -10089.8744789297 LBFGS step = 0.000341768 Function value and RMS = -10089.8744789297 0.0001438988 after 3824 LBFGS steps Proposed step size: 0.0005108555 New energy: -10089.8744789623 LBFGS step = 0.000510856 Function value and RMS = -10089.8744789623 0.0002372374 after 3825 LBFGS steps Proposed step size: 0.0000559266 New energy: -10089.8744790750 LBFGS step = 0.000055927 Function value and RMS = -10089.8744790750 0.0001114580 after 3826 LBFGS steps Proposed step size: 0.0000607646 New energy: -10089.8744790414 LBFGS step = 0.000060765 Function value and RMS = -10089.8744790414 0.0001037162 after 3827 LBFGS steps Proposed step size: 0.0001443347 New energy: -10089.8744791439 LBFGS step = 0.000144335 Function value and RMS = -10089.8744791439 0.0001246426 after 3828 LBFGS steps Proposed step size: 0.0003696791 New energy: -10089.8744791821 LBFGS step = 0.000369679 Function value and RMS = -10089.8744791821 0.0002869017 after 3829 LBFGS steps Proposed step size: 0.0001777213 New energy: -10089.8744792659 LBFGS step = 0.000177721 Function value and RMS = -10089.8744792659 0.0001203679 after 3830 LBFGS steps Proposed step size: 0.0001366757 New energy: -10089.8744793180 LBFGS step = 0.000136676 Function value and RMS = -10089.8744793180 0.0000949313 after 3831 LBFGS steps Proposed step size: 0.0002191803 New energy: -10089.8744793376 LBFGS step = 0.000219180 Function value and RMS = -10089.8744793376 0.0001197572 after 3832 LBFGS steps Proposed step size: 0.0003193911 New energy: -10089.8744794121 LBFGS step = 0.000319391 Function value and RMS = -10089.8744794121 0.0002111325 after 3833 LBFGS steps Proposed step size: 0.0002666779 New energy: -10089.8744794801 LBFGS step = 0.000266678 Function value and RMS = -10089.8744794801 0.0001217316 after 3834 LBFGS steps Proposed step size: 0.0001597997 New energy: -10089.8744795313 LBFGS step = 0.000159800 Function value and RMS = -10089.8744795313 0.0000980393 after 3835 LBFGS steps Proposed step size: 0.0002142073 New energy: -10089.8744796095 LBFGS step = 0.000214207 Function value and RMS = -10089.8744796095 0.0001573740 after 3836 LBFGS steps Proposed step size: 0.0002808636 New energy: -10089.8744796235 LBFGS step = 0.000280864 Function value and RMS = -10089.8744796235 0.0001930458 after 3837 LBFGS steps Proposed step size: 0.0001142399 New energy: -10089.8744797250 LBFGS step = 0.000114240 Function value and RMS = -10089.8744797250 0.0001244943 after 3838 LBFGS steps Proposed step size: 0.0003054274 New energy: -10089.8744797045 LBFGS step = 0.000305427 Function value and RMS = -10089.8744797045 0.0001175555 after 3839 LBFGS steps Proposed step size: 0.0002231578 New energy: -10089.8744797828 LBFGS step = 0.000223158 Function value and RMS = -10089.8744797828 0.0001488525 after 3840 LBFGS steps Proposed step size: 0.0004124696 New energy: -10089.8744799253 LBFGS step = 0.000412470 Function value and RMS = -10089.8744799253 0.0001319275 after 3841 LBFGS steps Proposed step size: 0.0005957799 New energy: -10089.8744798871 LBFGS step = 0.000595780 Function value and RMS = -10089.8744798871 0.0003777538 after 3842 LBFGS steps Proposed step size: 0.0000117265 New energy: -10089.8744799877 LBFGS step = 0.000011727 Function value and RMS = -10089.8744799877 0.0001169722 after 3843 LBFGS steps Proposed step size: 0.0000100765 New energy: -10089.8744800044 LBFGS step = 0.000010076 Function value and RMS = -10089.8744800044 0.0000851499 after 3844 LBFGS steps Proposed step size: 0.0001434794 New energy: -10089.8744801264 LBFGS step = 0.000143479 Function value and RMS = -10089.8744801264 0.0001080313 after 3845 LBFGS steps Proposed step size: 0.0002907830 New energy: -10089.8744800622 LBFGS step = 0.000290783 Function value and RMS = -10089.8744800622 0.0001530389 after 3846 LBFGS steps Proposed step size: 0.0006764194 New energy: -10089.8744801506 LBFGS step = 0.000676419 Function value and RMS = -10089.8744801506 0.0002023024 after 3847 LBFGS steps Proposed step size: 0.0000740626 New energy: -10089.8744801441 LBFGS step = 0.000074063 Function value and RMS = -10089.8744801441 0.0000968332 after 3848 LBFGS steps Proposed step size: 0.0001012993 New energy: -10089.8744802242 LBFGS step = 0.000101299 Function value and RMS = -10089.8744802242 0.0001126689 after 3849 LBFGS steps Proposed step size: 0.0001751055 New energy: -10089.8744803257 LBFGS step = 0.000175106 Function value and RMS = -10089.8744803257 0.0001309778 after 3850 LBFGS steps Proposed step size: 0.0005024199 New energy: -10089.8744803797 LBFGS step = 0.000502420 Function value and RMS = -10089.8744803797 0.0003897671 after 3851 LBFGS steps Proposed step size: 0.0000256763 New energy: -10089.8744804552 LBFGS step = 0.000025676 Function value and RMS = -10089.8744804552 0.0001048744 after 3852 LBFGS steps Proposed step size: 0.0000517209 New energy: -10089.8744804170 LBFGS step = 0.000051721 Function value and RMS = -10089.8744804170 0.0000821176 after 3853 LBFGS steps Proposed step size: 0.0001971057 New energy: -10089.8744804813 LBFGS step = 0.000197106 Function value and RMS = -10089.8744804813 0.0001104343 after 3854 LBFGS steps Proposed step size: 0.0002950230 New energy: -10089.8744806033 LBFGS step = 0.000295023 Function value and RMS = -10089.8744806033 0.0001687617 after 3855 LBFGS steps Proposed step size: 0.0004725970 New energy: -10089.8744805949 LBFGS step = 0.000472597 Function value and RMS = -10089.8744805949 0.0001359619 after 3856 LBFGS steps Proposed step size: 0.0001754207 New energy: -10089.8744806461 LBFGS step = 0.000175421 Function value and RMS = -10089.8744806461 0.0001001055 after 3857 LBFGS steps Proposed step size: 0.0002457212 New energy: -10089.8744807160 LBFGS step = 0.000245721 Function value and RMS = -10089.8744807160 0.0001524828 after 3858 LBFGS steps Proposed step size: 0.0001721308 New energy: -10089.8744808044 LBFGS step = 0.000172131 Function value and RMS = -10089.8744808044 0.0001809284 after 3859 LBFGS steps Proposed step size: 0.0000943174 New energy: -10089.8744808566 LBFGS step = 0.000094317 Function value and RMS = -10089.8744808566 0.0001271353 after 3860 LBFGS steps Proposed step size: 0.0003712653 New energy: -10089.8744808687 LBFGS step = 0.000371265 Function value and RMS = -10089.8744808687 0.0001291443 after 3861 LBFGS steps Proposed step size: 0.0002014516 New energy: -10089.8744809646 LBFGS step = 0.000201452 Function value and RMS = -10089.8744809646 0.0001595907 after 3862 LBFGS steps Proposed step size: 0.0001553454 New energy: -10089.8744809963 LBFGS step = 0.000155345 Function value and RMS = -10089.8744809963 0.0001336890 after 3863 LBFGS steps Proposed step size: 0.0004592340 New energy: -10089.8744810941 LBFGS step = 0.000459234 Function value and RMS = -10089.8744810941 0.0002387097 after 3864 LBFGS steps Proposed step size: 0.0001491307 New energy: -10089.8744811295 LBFGS step = 0.000149131 Function value and RMS = -10089.8744811295 0.0001388639 after 3865 LBFGS steps Proposed step size: 0.0000482638 New energy: -10089.8744811146 LBFGS step = 0.000048264 Function value and RMS = -10089.8744811146 0.0000952490 after 3866 LBFGS steps Proposed step size: 0.0000601889 New energy: -10089.8744811611 LBFGS step = 0.000060189 Function value and RMS = -10089.8744811611 0.0000801139 after 3867 LBFGS steps Proposed step size: 0.0002322874 New energy: -10089.8744812077 LBFGS step = 0.000232287 Function value and RMS = -10089.8744812077 0.0001480510 after 3868 LBFGS steps Proposed step size: 0.0003345270 New energy: -10089.8744813083 LBFGS step = 0.000334527 Function value and RMS = -10089.8744813083 0.0001199354 after 3869 LBFGS steps Proposed step size: 0.0003777953 New energy: -10089.8744813036 LBFGS step = 0.000377795 Function value and RMS = -10089.8744813036 0.0001367056 after 3870 LBFGS steps Proposed step size: 0.0003586334 New energy: -10089.8744813437 LBFGS step = 0.000358633 Function value and RMS = -10089.8744813437 0.0001164126 after 3871 LBFGS steps Proposed step size: 0.0000162471 New energy: -10089.8744814014 LBFGS step = 0.000016247 Function value and RMS = -10089.8744814014 0.0001031145 after 3872 LBFGS steps Proposed step size: 0.0000629062 New energy: -10089.8744814536 LBFGS step = 0.000062906 Function value and RMS = -10089.8744814536 0.0001384160 after 3873 LBFGS steps Proposed step size: 0.0001437070 New energy: -10089.8744815141 LBFGS step = 0.000143707 Function value and RMS = -10089.8744815141 0.0001397734 after 3874 LBFGS steps Proposed step size: 0.0001696152 New energy: -10089.8744815402 LBFGS step = 0.000169615 Function value and RMS = -10089.8744815402 0.0001103267 after 3875 LBFGS steps Proposed step size: 0.0004959882 New energy: -10089.8744816054 LBFGS step = 0.000495988 Function value and RMS = -10089.8744816054 0.0001371282 after 3876 LBFGS steps Proposed step size: 0.0003055242 New energy: -10089.8744816426 LBFGS step = 0.000305524 Function value and RMS = -10089.8744816426 0.0001669722 after 3877 LBFGS steps Proposed step size: 0.0000430922 New energy: -10089.8744817050 LBFGS step = 0.000043092 Function value and RMS = -10089.8744817050 0.0001199367 after 3878 LBFGS steps Proposed step size: 0.0001480301 New energy: -10089.8744817730 LBFGS step = 0.000148030 Function value and RMS = -10089.8744817730 0.0001125577 after 3879 LBFGS steps Proposed step size: 0.0001400015 New energy: -10089.8744818252 LBFGS step = 0.000140001 Function value and RMS = -10089.8744818252 0.0001666573 after 3880 LBFGS steps Proposed step size: 0.0000980732 New energy: -10089.8744819025 LBFGS step = 0.000098073 Function value and RMS = -10089.8744819025 0.0001288990 after 3881 LBFGS steps Proposed step size: 0.0004151984 New energy: -10089.8744818959 LBFGS step = 0.000415198 Function value and RMS = -10089.8744818959 0.0001319984 after 3882 LBFGS steps Proposed step size: 0.0001887508 New energy: -10089.8744818885 LBFGS step = 0.000188751 Function value and RMS = -10089.8744818885 0.0001726471 after 3883 LBFGS steps Proposed step size: 0.0000273260 New energy: -10089.8744819872 LBFGS step = 0.000027326 Function value and RMS = -10089.8744819872 0.0001146438 after 3884 LBFGS steps Proposed step size: 0.0001830740 New energy: -10089.8744820366 LBFGS step = 0.000183074 Function value and RMS = -10089.8744820366 0.0000979743 after 3885 LBFGS steps Proposed step size: 0.0001339248 New energy: -10089.8744820394 LBFGS step = 0.000133925 Function value and RMS = -10089.8744820394 0.0001066033 after 3886 LBFGS steps Proposed step size: 0.0004750827 New energy: -10089.8744820151 LBFGS step = 0.000475083 Function value and RMS = -10089.8744820151 0.0003471577 after 3887 LBFGS steps Proposed step size: 0.0001183849 New energy: -10089.8744821837 LBFGS step = 0.000118385 Function value and RMS = -10089.8744821837 0.0000953344 after 3888 LBFGS steps Proposed step size: 0.0000124868 New energy: -10089.8744821390 LBFGS step = 0.000012487 Function value and RMS = -10089.8744821390 0.0000773574 after 3889 LBFGS steps Proposed step size: 0.0001543744 New energy: -10089.8744822145 LBFGS step = 0.000154374 Function value and RMS = -10089.8744822145 0.0001061272 after 3890 LBFGS steps Proposed step size: 0.0003288300 New energy: -10089.8744822321 LBFGS step = 0.000328830 Function value and RMS = -10089.8744822321 0.0002480365 after 3891 LBFGS steps Proposed step size: 0.0001410711 New energy: -10089.8744823392 LBFGS step = 0.000141071 Function value and RMS = -10089.8744823392 0.0001157252 after 3892 LBFGS steps Proposed step size: 0.0001892278 New energy: -10089.8744823765 LBFGS step = 0.000189228 Function value and RMS = -10089.8744823765 0.0000837802 after 3893 LBFGS steps Proposed step size: 0.0001856627 New energy: -10089.8744823262 LBFGS step = 0.000185663 Function value and RMS = -10089.8744823262 0.0000991673 after 3894 LBFGS steps Proposed step size: 0.0003010452 New energy: -10089.8744824184 LBFGS step = 0.000301045 Function value and RMS = -10089.8744824184 0.0001669308 after 3895 LBFGS steps Proposed step size: 0.0004025281 New energy: -10089.8744824519 LBFGS step = 0.000402528 Function value and RMS = -10089.8744824519 0.0001422520 after 3896 LBFGS steps Proposed step size: 0.0000331085 New energy: -10089.8744825367 LBFGS step = 0.000033108 Function value and RMS = -10089.8744825367 0.0000927715 after 3897 LBFGS steps Proposed step size: 0.0000653030 New energy: -10089.8744825413 LBFGS step = 0.000065303 Function value and RMS = -10089.8744825413 0.0001166735 after 3898 LBFGS steps Proposed step size: 0.0001496653 New energy: -10089.8744826121 LBFGS step = 0.000149665 Function value and RMS = -10089.8744826121 0.0001606965 after 3899 LBFGS steps Proposed step size: 0.0002125613 New energy: -10089.8744826708 LBFGS step = 0.000212561 Function value and RMS = -10089.8744826708 0.0001238185 after 3900 LBFGS steps Proposed step size: 0.0004610678 New energy: -10089.8744827546 LBFGS step = 0.000461068 Function value and RMS = -10089.8744827546 0.0001762177 after 3901 LBFGS steps Proposed step size: 0.0002643340 New energy: -10089.8744827434 LBFGS step = 0.000264334 Function value and RMS = -10089.8744827434 0.0001275505 after 3902 LBFGS steps Proposed step size: 0.0000110665 New energy: -10089.8744827863 LBFGS step = 0.000011066 Function value and RMS = -10089.8744827863 0.0001020132 after 3903 LBFGS steps Proposed step size: 0.0001499617 New energy: -10089.8744828366 LBFGS step = 0.000149962 Function value and RMS = -10089.8744828366 0.0001413526 after 3904 LBFGS steps Proposed step size: 0.0002303757 New energy: -10089.8744828478 LBFGS step = 0.000230376 Function value and RMS = -10089.8744828478 0.0002021426 after 3905 LBFGS steps Proposed step size: 0.0000284934 New energy: -10089.8744828682 LBFGS step = 0.000028493 Function value and RMS = -10089.8744828682 0.0001133971 after 3906 LBFGS steps Proposed step size: 0.0001764527 New energy: -10089.8744829390 LBFGS step = 0.000176453 Function value and RMS = -10089.8744829390 0.0000856848 after 3907 LBFGS steps Proposed step size: 0.0002104102 New energy: -10089.8744830294 LBFGS step = 0.000210410 Function value and RMS = -10089.8744830294 0.0001101467 after 3908 LBFGS steps Proposed step size: 0.0003360762 New energy: -10089.8744830284 LBFGS step = 0.000336076 Function value and RMS = -10089.8744830284 0.0001299283 after 3909 LBFGS steps Proposed step size: 0.0007382938 New energy: -10089.8744828580 LBFGS step = 0.000738294 Function value and RMS = -10089.8744828580 0.0006279123 after 3910 LBFGS steps Proposed step size: 0.0003158898 New energy: -10089.8744831113 LBFGS step = 0.000315890 Function value and RMS = -10089.8744831113 0.0000895273 after 3911 LBFGS steps Proposed step size: 0.0000183765 New energy: -10089.8744831719 LBFGS step = 0.000018377 Function value and RMS = -10089.8744831719 0.0000741260 after 3912 LBFGS steps Proposed step size: 0.0000848600 New energy: -10089.8744831365 LBFGS step = 0.000084860 Function value and RMS = -10089.8744831365 0.0000986379 after 3913 LBFGS steps Proposed step size: 0.0002401726 New energy: -10089.8744832706 LBFGS step = 0.000240173 Function value and RMS = -10089.8744832706 0.0001814839 after 3914 LBFGS steps Proposed step size: 0.0002799814 New energy: -10089.8744833330 LBFGS step = 0.000279981 Function value and RMS = -10089.8744833330 0.0001146770 after 3915 LBFGS steps Proposed step size: 0.0002355507 New energy: -10089.8744832715 LBFGS step = 0.000235551 Function value and RMS = -10089.8744832715 0.0000885888 after 3916 LBFGS steps Proposed step size: 0.0003255866 New energy: -10089.8744833507 LBFGS step = 0.000325587 Function value and RMS = -10089.8744833507 0.0001511604 after 3917 LBFGS steps Proposed step size: 0.0001253701 New energy: -10089.8744833730 LBFGS step = 0.000125370 Function value and RMS = -10089.8744833730 0.0001217003 after 3918 LBFGS steps Proposed step size: 0.0000888557 New energy: -10089.8744834280 LBFGS step = 0.000088856 Function value and RMS = -10089.8744834280 0.0001093543 after 3919 LBFGS steps Proposed step size: 0.0001775223 New energy: -10089.8744834922 LBFGS step = 0.000177522 Function value and RMS = -10089.8744834922 0.0001725978 after 3920 LBFGS steps Proposed step size: 0.0001159750 New energy: -10089.8744835388 LBFGS step = 0.000115975 Function value and RMS = -10089.8744835388 0.0001145884 after 3921 LBFGS steps Proposed step size: 0.0000858547 New energy: -10089.8744836524 LBFGS step = 0.000085855 Function value and RMS = -10089.8744836524 0.0001055767 after 3922 LBFGS steps Proposed step size: 0.0003321734 New energy: -10089.8744836692 LBFGS step = 0.000332173 Function value and RMS = -10089.8744836692 0.0001442751 after 3923 LBFGS steps Proposed step size: 0.0002690120 New energy: -10089.8744836887 LBFGS step = 0.000269012 Function value and RMS = -10089.8744836887 0.0002378501 after 3924 LBFGS steps Proposed step size: 0.0000056420 New energy: -10089.8744836319 LBFGS step = 0.000005642 Function value and RMS = -10089.8744836319 0.0001082903 after 3925 LBFGS steps Proposed step size: 0.0000718653 New energy: -10089.8744836720 LBFGS step = 0.000071865 Function value and RMS = -10089.8744836720 0.0000821356 after 3926 LBFGS steps Proposed step size: 0.0001436776 New energy: -10089.8744836999 LBFGS step = 0.000143678 Function value and RMS = -10089.8744836999 0.0001126443 after 3927 LBFGS steps Proposed step size: 0.0002100425 New energy: -10089.8744838173 LBFGS step = 0.000210042 Function value and RMS = -10089.8744838173 0.0001142238 after 3928 LBFGS steps Proposed step size: 0.0004957127 New energy: -10089.8744836999 LBFGS step = 0.000495713 Function value and RMS = -10089.8744836999 0.0005213630 after 3929 LBFGS steps Proposed step size: 0.0000940656 New energy: -10089.8744838703 LBFGS step = 0.000094066 Function value and RMS = -10089.8744838703 0.0000982464 after 3930 LBFGS steps Proposed step size: 0.0000093341 New energy: -10089.8744839057 LBFGS step = 0.000009334 Function value and RMS = -10089.8744839057 0.0000708240 after 3931 LBFGS steps Proposed step size: 0.0001326268 New energy: -10089.8744839989 LBFGS step = 0.000132627 Function value and RMS = -10089.8744839989 0.0000923354 after 3932 LBFGS steps Proposed step size: 0.0001899446 New energy: -10089.8744839532 LBFGS step = 0.000189945 Function value and RMS = -10089.8744839532 0.0001085997 after 3933 LBFGS steps Proposed step size: 0.0005417145 New energy: -10089.8744839653 LBFGS step = 0.000541715 Function value and RMS = -10089.8744839653 0.0004032206 after 3934 LBFGS steps Proposed step size: 0.0000927464 New energy: -10089.8744842513 LBFGS step = 0.000092746 Function value and RMS = -10089.8744842513 0.0000810991 after 3935 LBFGS steps Proposed step size: 0.0000090026 New energy: -10089.8744841283 LBFGS step = 0.000009003 Function value and RMS = -10089.8744841283 0.0000707177 after 3936 LBFGS steps Proposed step size: 0.0001218751 New energy: -10089.8744841982 LBFGS step = 0.000121875 Function value and RMS = -10089.8744841982 0.0000957568 after 3937 LBFGS steps Proposed step size: 0.0002893753 New energy: -10089.8744842578 LBFGS step = 0.000289375 Function value and RMS = -10089.8744842578 0.0002609405 after 3938 LBFGS steps Proposed step size: 0.0000652179 New energy: -10089.8744843183 LBFGS step = 0.000065218 Function value and RMS = -10089.8744843183 0.0001052925 after 3939 LBFGS steps Proposed step size: 0.0001079883 New energy: -10089.8744842643 LBFGS step = 0.000107988 Function value and RMS = -10089.8744842643 0.0000785728 after 3940 LBFGS steps Proposed step size: 0.0001733855 New energy: -10089.8744843518 LBFGS step = 0.000173386 Function value and RMS = -10089.8744843518 0.0000986140 after 3941 LBFGS steps Proposed step size: 0.0002557189 New energy: -10089.8744843146 LBFGS step = 0.000255719 Function value and RMS = -10089.8744843146 0.0001124069 after 3942 LBFGS steps Proposed step size: 0.0005852431 New energy: -10089.8744842848 LBFGS step = 0.000585243 Function value and RMS = -10089.8744842848 0.0004954353 after 3943 LBFGS steps Proposed step size: 0.0001681011 New energy: -10089.8744845046 LBFGS step = 0.000168101 Function value and RMS = -10089.8744845046 0.0000923348 after 3944 LBFGS steps Proposed step size: 0.0000151654 New energy: -10089.8744845362 LBFGS step = 0.000015165 Function value and RMS = -10089.8744845362 0.0000729070 after 3945 LBFGS steps Proposed step size: 0.0000974829 New energy: -10089.8744844906 LBFGS step = 0.000097483 Function value and RMS = -10089.8744844906 0.0000982661 after 3946 LBFGS steps Proposed step size: 0.0002081484 New energy: -10089.8744845586 LBFGS step = 0.000208148 Function value and RMS = -10089.8744845586 0.0001232722 after 3947 LBFGS steps Proposed step size: 0.0006075448 New energy: -10089.8744845875 LBFGS step = 0.000607545 Function value and RMS = -10089.8744845875 0.0003303432 after 3948 LBFGS steps Proposed step size: 0.0000656689 New energy: -10089.8744847300 LBFGS step = 0.000065669 Function value and RMS = -10089.8744847300 0.0000836636 after 3949 LBFGS steps Proposed step size: 0.0000290980 New energy: -10089.8744846899 LBFGS step = 0.000029098 Function value and RMS = -10089.8744846899 0.0000737333 after 3950 LBFGS steps Proposed step size: 0.0001492099 New energy: -10089.8744847188 LBFGS step = 0.000149210 Function value and RMS = -10089.8744847188 0.0001005798 after 3951 LBFGS steps Proposed step size: 0.0002299951 New energy: -10089.8744847476 LBFGS step = 0.000229995 Function value and RMS = -10089.8744847476 0.0001748215 after 3952 LBFGS steps Proposed step size: 0.0002746578 New energy: -10089.8744848212 LBFGS step = 0.000274658 Function value and RMS = -10089.8744848212 0.0001096357 after 3953 LBFGS steps Proposed step size: 0.0001636002 New energy: -10089.8744848613 LBFGS step = 0.000163600 Function value and RMS = -10089.8744848613 0.0000864827 after 3954 LBFGS steps Proposed step size: 0.0002305781 New energy: -10089.8744849721 LBFGS step = 0.000230578 Function value and RMS = -10089.8744849721 0.0001548517 after 3955 LBFGS steps Proposed step size: 0.0001469197 New energy: -10089.8744848603 LBFGS step = 0.000146920 Function value and RMS = -10089.8744848603 0.0001328089 after 3956 LBFGS steps Proposed step size: 0.0000906369 New energy: -10089.8744849684 LBFGS step = 0.000090637 Function value and RMS = -10089.8744849684 0.0001039998 after 3957 LBFGS steps Proposed step size: 0.0002563088 New energy: -10089.8744850149 LBFGS step = 0.000256309 Function value and RMS = -10089.8744850149 0.0001271183 after 3958 LBFGS steps Proposed step size: 0.0001833260 New energy: -10089.8744850885 LBFGS step = 0.000183326 Function value and RMS = -10089.8744850885 0.0001561005 after 3959 LBFGS steps Proposed step size: 0.0000534913 New energy: -10089.8744851146 LBFGS step = 0.000053491 Function value and RMS = -10089.8744851146 0.0001106846 after 3960 LBFGS steps Proposed step size: 0.0002288072 New energy: -10089.8744851146 LBFGS step = 0.000228807 Function value and RMS = -10089.8744851146 0.0000868229 after 3961 LBFGS steps Proposed step size: 0.0001152012 New energy: -10089.8744850755 LBFGS step = 0.000115201 Function value and RMS = -10089.8744850755 0.0001020663 after 3962 LBFGS steps Proposed step size: 0.0003316913 New energy: -10089.8744852049 LBFGS step = 0.000331691 Function value and RMS = -10089.8744852049 0.0001040218 after 3963 LBFGS steps Proposed step size: 0.0002462839 New energy: -10089.8744852161 LBFGS step = 0.000246284 Function value and RMS = -10089.8744852161 0.0002266676 after 3964 LBFGS steps Proposed step size: 0.0000571545 New energy: -10089.8744852571 LBFGS step = 0.000057154 Function value and RMS = -10089.8744852571 0.0001106727 after 3965 LBFGS steps Proposed step size: 0.0000867463 New energy: -10089.8744852534 LBFGS step = 0.000086746 Function value and RMS = -10089.8744852534 0.0000806797 after 3966 LBFGS steps Proposed step size: 0.0001354332 New energy: -10089.8744853018 LBFGS step = 0.000135433 Function value and RMS = -10089.8744853018 0.0000945742 after 3967 LBFGS steps Proposed step size: 0.0003363153 New energy: -10089.8744853539 LBFGS step = 0.000336315 Function value and RMS = -10089.8744853539 0.0002292583 after 3968 LBFGS steps Proposed step size: 0.0002042523 New energy: -10089.8744853903 LBFGS step = 0.000204252 Function value and RMS = -10089.8744853903 0.0000968285 after 3969 LBFGS steps Proposed step size: 0.0000831589 New energy: -10089.8744854443 LBFGS step = 0.000083159 Function value and RMS = -10089.8744854443 0.0000746814 after 3970 LBFGS steps Proposed step size: 0.0001409372 New energy: -10089.8744854573 LBFGS step = 0.000140937 Function value and RMS = -10089.8744854573 0.0000989123 after 3971 LBFGS steps Proposed step size: 0.0002249891 New energy: -10089.8744854834 LBFGS step = 0.000224989 Function value and RMS = -10089.8744854834 0.0001990728 after 3972 LBFGS steps Proposed step size: 0.0000613965 New energy: -10089.8744854955 LBFGS step = 0.000061396 Function value and RMS = -10089.8744854955 0.0001017805 after 3973 LBFGS steps Proposed step size: 0.0001249974 New energy: -10089.8744855495 LBFGS step = 0.000124997 Function value and RMS = -10089.8744855495 0.0000800725 after 3974 LBFGS steps Proposed step size: 0.0001291987 New energy: -10089.8744855812 LBFGS step = 0.000129199 Function value and RMS = -10089.8744855812 0.0000922146 after 3975 LBFGS steps Proposed step size: 0.0002930782 New energy: -10089.8744856417 LBFGS step = 0.000293078 Function value and RMS = -10089.8744856417 0.0001761063 after 3976 LBFGS steps Proposed step size: 0.0003009604 New energy: -10089.8744857125 LBFGS step = 0.000300960 Function value and RMS = -10089.8744857125 0.0001026346 after 3977 LBFGS steps Proposed step size: 0.0000067640 New energy: -10089.8744857190 LBFGS step = 0.000006764 Function value and RMS = -10089.8744857190 0.0000698238 after 3978 LBFGS steps Proposed step size: 0.0000567417 New energy: -10089.8744856948 LBFGS step = 0.000056742 Function value and RMS = -10089.8744856948 0.0000908627 after 3979 LBFGS steps Proposed step size: 0.0001551233 New energy: -10089.8744857237 LBFGS step = 0.000155123 Function value and RMS = -10089.8744857237 0.0001732311 after 3980 LBFGS steps Proposed step size: 0.0000983305 New energy: -10089.8744858084 LBFGS step = 0.000098330 Function value and RMS = -10089.8744858084 0.0001049575 after 3981 LBFGS steps Proposed step size: 0.0002376226 New energy: -10089.8744857972 LBFGS step = 0.000237623 Function value and RMS = -10089.8744857972 0.0000771773 after 3982 LBFGS steps Proposed step size: 0.0001443270 New energy: -10089.8744858010 LBFGS step = 0.000144327 Function value and RMS = -10089.8744858010 0.0000898509 after 3983 LBFGS steps Proposed step size: 0.0003760866 New energy: -10089.8744858475 LBFGS step = 0.000376087 Function value and RMS = -10089.8744858475 0.0002018745 after 3984 LBFGS steps Proposed step size: 0.0000671561 New energy: -10089.8744858708 LBFGS step = 0.000067156 Function value and RMS = -10089.8744858708 0.0000859431 after 3985 LBFGS steps Proposed step size: 0.0000231703 New energy: -10089.8744859546 LBFGS step = 0.000023170 Function value and RMS = -10089.8744859546 0.0000746832 after 3986 LBFGS steps Proposed step size: 0.0000431681 New energy: -10089.8744858811 LBFGS step = 0.000043168 Function value and RMS = -10089.8744858811 0.0000910356 after 3987 LBFGS steps Proposed step size: 0.0001995397 New energy: -10089.8744860087 LBFGS step = 0.000199540 Function value and RMS = -10089.8744860087 0.0001904718 after 3988 LBFGS steps Proposed step size: 0.0001104117 New energy: -10089.8744860524 LBFGS step = 0.000110412 Function value and RMS = -10089.8744860524 0.0001016089 after 3989 LBFGS steps Proposed step size: 0.0002208612 New energy: -10089.8744859807 LBFGS step = 0.000220861 Function value and RMS = -10089.8744859807 0.0000801603 after 3990 LBFGS steps Proposed step size: 0.0001801484 New energy: -10089.8744860273 LBFGS step = 0.000180148 Function value and RMS = -10089.8744860273 0.0000920683 after 3991 LBFGS steps Proposed step size: 0.0003391731 New energy: -10089.8744861269 LBFGS step = 0.000339173 Function value and RMS = -10089.8744861269 0.0002027132 after 3992 LBFGS steps Proposed step size: 0.0001920366 New energy: -10089.8744861512 LBFGS step = 0.000192037 Function value and RMS = -10089.8744861512 0.0000929947 after 3993 LBFGS steps Proposed step size: 0.0000131728 New energy: -10089.8744861586 LBFGS step = 0.000013173 Function value and RMS = -10089.8744861586 0.0000764081 after 3994 LBFGS steps Proposed step size: 0.0000562604 New energy: -10089.8744862359 LBFGS step = 0.000056260 Function value and RMS = -10089.8744862359 0.0001017473 after 3995 LBFGS steps Proposed step size: 0.0001966699 New energy: -10089.8744862126 LBFGS step = 0.000196670 Function value and RMS = -10089.8744862126 0.0002053940 after 3996 LBFGS steps Proposed step size: 0.0000577571 New energy: -10089.8744862741 LBFGS step = 0.000057757 Function value and RMS = -10089.8744862741 0.0000953477 after 3997 LBFGS steps Proposed step size: 0.0001548958 New energy: -10089.8744863728 LBFGS step = 0.000154896 Function value and RMS = -10089.8744863728 0.0000708454 after 3998 LBFGS steps Proposed step size: 0.0001523282 New energy: -10089.8744864017 LBFGS step = 0.000152328 Function value and RMS = -10089.8744864017 0.0000828031 after 3999 LBFGS steps Proposed step size: 0.0002325498 New energy: -10089.8744863607 LBFGS step = 0.000232550 Function value and RMS = -10089.8744863607 0.0000972576 after 4000 LBFGS steps Proposed step size: 0.0004837780 New energy: -10089.8744862946 LBFGS step = 0.000483778 Function value and RMS = -10089.8744862946 0.0003912003 after 4001 LBFGS steps Proposed step size: 0.0001925291 New energy: -10089.8744863914 LBFGS step = 0.000192529 Function value and RMS = -10089.8744863914 0.0000712217 after 4002 LBFGS steps Proposed step size: 0.0000336257 New energy: -10089.8744863765 LBFGS step = 0.000033626 Function value and RMS = -10089.8744863765 0.0000581889 after 4003 LBFGS steps Proposed step size: 0.0000282699 New energy: -10089.8744864380 LBFGS step = 0.000028270 Function value and RMS = -10089.8744864380 0.0000743616 after 4004 LBFGS steps Proposed step size: 0.0001465353 New energy: -10089.8744864976 LBFGS step = 0.000146535 Function value and RMS = -10089.8744864976 0.0001160195 after 4005 LBFGS steps Proposed step size: 0.0003049322 New energy: -10089.8744865377 LBFGS step = 0.000304932 Function value and RMS = -10089.8744865377 0.0001192680 after 4006 LBFGS steps Proposed step size: 0.0001196784 New energy: -10089.8744865116 LBFGS step = 0.000119678 Function value and RMS = -10089.8744865116 0.0000707892 after 4007 LBFGS steps Proposed step size: 0.0001775516 New energy: -10089.8744865498 LBFGS step = 0.000177552 Function value and RMS = -10089.8744865498 0.0000895846 after 4008 LBFGS steps Proposed step size: 0.0001448176 New energy: -10089.8744866122 LBFGS step = 0.000144818 Function value and RMS = -10089.8744866122 0.0001205485 after 4009 LBFGS steps Proposed step size: 0.0002135086 New energy: -10089.8744866047 LBFGS step = 0.000213509 Function value and RMS = -10089.8744866047 0.0000976281 after 4010 LBFGS steps Proposed step size: 0.0001267496 New energy: -10089.8744866177 LBFGS step = 0.000126750 Function value and RMS = -10089.8744866177 0.0000836645 after 4011 LBFGS steps Proposed step size: 0.0001622613 New energy: -10089.8744866941 LBFGS step = 0.000162261 Function value and RMS = -10089.8744866941 0.0001296568 after 4012 LBFGS steps Proposed step size: 0.0000765880 New energy: -10089.8744867081 LBFGS step = 0.000076588 Function value and RMS = -10089.8744867081 0.0001056549 after 4013 LBFGS steps Proposed step size: 0.0000864698 New energy: -10089.8744867481 LBFGS step = 0.000086470 Function value and RMS = -10089.8744867481 0.0000875240 after 4014 LBFGS steps Proposed step size: 0.0002458397 New energy: -10089.8744867593 LBFGS step = 0.000245840 Function value and RMS = -10089.8744867593 0.0001257471 after 4015 LBFGS steps Proposed step size: 0.0001984777 New energy: -10089.8744867574 LBFGS step = 0.000198478 Function value and RMS = -10089.8744867574 0.0001186098 after 4016 LBFGS steps Proposed step size: 0.0000565610 New energy: -10089.8744868161 LBFGS step = 0.000056561 Function value and RMS = -10089.8744868161 0.0000909921 after 4017 LBFGS steps Proposed step size: 0.0001887156 New energy: -10089.8744868776 LBFGS step = 0.000188716 Function value and RMS = -10089.8744868776 0.0000971449 after 4018 LBFGS steps Proposed step size: 0.0001132823 New energy: -10089.8744868878 LBFGS step = 0.000113282 Function value and RMS = -10089.8744868878 0.0001425603 after 4019 LBFGS steps Proposed step size: 0.0000277353 New energy: -10089.8744868981 LBFGS step = 0.000027735 Function value and RMS = -10089.8744868981 0.0000990664 after 4020 LBFGS steps Proposed step size: 0.0001701867 New energy: -10089.8744869437 LBFGS step = 0.000170187 Function value and RMS = -10089.8744869437 0.0000760135 after 4021 LBFGS steps Proposed step size: 0.0001291751 New energy: -10089.8744869931 LBFGS step = 0.000129175 Function value and RMS = -10089.8744869931 0.0000857077 after 4022 LBFGS steps Proposed step size: 0.0004211476 New energy: -10089.8744870247 LBFGS step = 0.000421148 Function value and RMS = -10089.8744870247 0.0001750278 after 4023 LBFGS steps Proposed step size: 0.0000714867 New energy: -10089.8744870471 LBFGS step = 0.000071487 Function value and RMS = -10089.8744870471 0.0000888580 after 4024 LBFGS steps Proposed step size: 0.0000167707 New energy: -10089.8744870583 LBFGS step = 0.000016771 Function value and RMS = -10089.8744870583 0.0000798484 after 4025 LBFGS steps Proposed step size: 0.0000666456 New energy: -10089.8744871169 LBFGS step = 0.000066646 Function value and RMS = -10089.8744871169 0.0000929171 after 4026 LBFGS steps Proposed step size: 0.0002318529 New energy: -10089.8744870117 LBFGS step = 0.000231853 Function value and RMS = -10089.8744870117 0.0002358757 after 4027 LBFGS steps Proposed step size: 0.0000327723 New energy: -10089.8744871439 LBFGS step = 0.000032772 Function value and RMS = -10089.8744871439 0.0000848085 after 4028 LBFGS steps Proposed step size: 0.0000927059 New energy: -10089.8744872008 LBFGS step = 0.000092706 Function value and RMS = -10089.8744872008 0.0000622846 after 4029 LBFGS steps Proposed step size: 0.0001632037 New energy: -10089.8744872063 LBFGS step = 0.000163204 Function value and RMS = -10089.8744872063 0.0000803688 after 4030 LBFGS steps Proposed step size: 0.0001871364 New energy: -10089.8744872343 LBFGS step = 0.000187136 Function value and RMS = -10089.8744872343 0.0000934805 after 4031 LBFGS steps Proposed step size: 0.0004421131 New energy: -10089.8744871924 LBFGS step = 0.000442113 Function value and RMS = -10089.8744871924 0.0003011053 after 4032 LBFGS steps Proposed step size: 0.0001345108 New energy: -10089.8744872855 LBFGS step = 0.000134511 Function value and RMS = -10089.8744872855 0.0000677416 after 4033 LBFGS steps Proposed step size: 0.0000429757 New energy: -10089.8744873032 LBFGS step = 0.000042976 Function value and RMS = -10089.8744873032 0.0000585441 after 4034 LBFGS steps Proposed step size: 0.0000327266 New energy: -10089.8744872613 LBFGS step = 0.000032727 Function value and RMS = -10089.8744872613 0.0000833404 after 4035 LBFGS steps Proposed step size: 0.0001230679 New energy: -10089.8744873088 LBFGS step = 0.000123068 Function value and RMS = -10089.8744873088 0.0001522011 after 4036 LBFGS steps Proposed step size: 0.0001945806 New energy: -10089.8744873665 LBFGS step = 0.000194581 Function value and RMS = -10089.8744873665 0.0000930652 after 4037 LBFGS steps Proposed step size: 0.0002233859 New energy: -10089.8744873917 LBFGS step = 0.000223386 Function value and RMS = -10089.8744873917 0.0000728061 after 4038 LBFGS steps Proposed step size: 0.0002560621 New energy: -10089.8744874066 LBFGS step = 0.000256062 Function value and RMS = -10089.8744874066 0.0001116230 after 4039 LBFGS steps Proposed step size: 0.0001463821 New energy: -10089.8744874448 LBFGS step = 0.000146382 Function value and RMS = -10089.8744874448 0.0001070367 after 4040 LBFGS steps Proposed step size: 0.0000580968 New energy: -10089.8744874224 LBFGS step = 0.000058097 Function value and RMS = -10089.8744874224 0.0000864830 after 4041 LBFGS steps Proposed step size: 0.0000723333 New energy: -10089.8744874857 LBFGS step = 0.000072333 Function value and RMS = -10089.8744874857 0.0001313180 after 4042 LBFGS steps Proposed step size: 0.0000801362 New energy: -10089.8744875249 LBFGS step = 0.000080136 Function value and RMS = -10089.8744875249 0.0001039592 after 4043 LBFGS steps Proposed step size: 0.0000819817 New energy: -10089.8744875211 LBFGS step = 0.000081982 Function value and RMS = -10089.8744875211 0.0000916797 after 4044 LBFGS steps Proposed step size: 0.0003267149 New energy: -10089.8744875388 LBFGS step = 0.000326715 Function value and RMS = -10089.8744875388 0.0001337553 after 4045 LBFGS steps Proposed step size: 0.0002105891 New energy: -10089.8744876003 LBFGS step = 0.000210589 Function value and RMS = -10089.8744876003 0.0001400058 after 4046 LBFGS steps Proposed step size: 0.0000208181 New energy: -10089.8744876357 LBFGS step = 0.000020818 Function value and RMS = -10089.8744876357 0.0000887447 after 4047 LBFGS steps Proposed step size: 0.0001185468 New energy: -10089.8744876310 LBFGS step = 0.000118547 Function value and RMS = -10089.8744876310 0.0000729148 after 4048 LBFGS steps Proposed step size: 0.0001128606 New energy: -10089.8744876739 LBFGS step = 0.000112861 Function value and RMS = -10089.8744876739 0.0000893338 after 4049 LBFGS steps Proposed step size: 0.0003558729 New energy: -10089.8744876329 LBFGS step = 0.000355873 Function value and RMS = -10089.8744876329 0.0002719676 after 4050 LBFGS steps Proposed step size: 0.0000498638 New energy: -10089.8744876906 LBFGS step = 0.000049864 Function value and RMS = -10089.8744876906 0.0000862712 after 4051 LBFGS steps Proposed step size: 0.0000259907 New energy: -10089.8744877856 LBFGS step = 0.000025991 Function value and RMS = -10089.8744877856 0.0000666317 after 4052 LBFGS steps Proposed step size: 0.0001170794 New energy: -10089.8744877251 LBFGS step = 0.000117079 Function value and RMS = -10089.8744877251 0.0000855955 after 4053 LBFGS steps Proposed step size: 0.0001736114 New energy: -10089.8744877940 LBFGS step = 0.000173611 Function value and RMS = -10089.8744877940 0.0001200049 after 4054 LBFGS steps Proposed step size: 0.0003500343 New energy: -10089.8744878694 LBFGS step = 0.000350034 Function value and RMS = -10089.8744878694 0.0001325641 after 4055 LBFGS steps Proposed step size: 0.0000743341 New energy: -10089.8744878769 LBFGS step = 0.000074334 Function value and RMS = -10089.8744878769 0.0000764959 after 4056 LBFGS steps Proposed step size: 0.0000617632 New energy: -10089.8744878946 LBFGS step = 0.000061763 Function value and RMS = -10089.8744878946 0.0000905542 after 4057 LBFGS steps Proposed step size: 0.0001186057 New energy: -10089.8744879682 LBFGS step = 0.000118606 Function value and RMS = -10089.8744879682 0.0001134905 after 4058 LBFGS steps Proposed step size: 0.0002715962 New energy: -10089.8744879793 LBFGS step = 0.000271596 Function value and RMS = -10089.8744879793 0.0001331120 after 4059 LBFGS steps Proposed step size: 0.0001311105 New energy: -10089.8744880268 LBFGS step = 0.000131111 Function value and RMS = -10089.8744880268 0.0000867080 after 4060 LBFGS steps Proposed step size: 0.0001181203 New energy: -10089.8744880361 LBFGS step = 0.000118120 Function value and RMS = -10089.8744880361 0.0000878401 after 4061 LBFGS steps Proposed step size: 0.0001402021 New energy: -10089.8744880445 LBFGS step = 0.000140202 Function value and RMS = -10089.8744880445 0.0001020190 after 4062 LBFGS steps Proposed step size: 0.0003174881 New energy: -10089.8744881544 LBFGS step = 0.000317488 Function value and RMS = -10089.8744881544 0.0002077024 after 4063 LBFGS steps Proposed step size: 0.0000435964 New energy: -10089.8744881442 LBFGS step = 0.000043596 Function value and RMS = -10089.8744881442 0.0000826635 after 4064 LBFGS steps Proposed step size: 0.0000271482 New energy: -10089.8744881274 LBFGS step = 0.000027148 Function value and RMS = -10089.8744881274 0.0000731648 after 4065 LBFGS steps Proposed step size: 0.0000888438 New energy: -10089.8744881880 LBFGS step = 0.000088844 Function value and RMS = -10089.8744881880 0.0000882394 after 4066 LBFGS steps Proposed step size: 0.0002174133 New energy: -10089.8744882075 LBFGS step = 0.000217413 Function value and RMS = -10089.8744882075 0.0001562535 after 4067 LBFGS steps Proposed step size: 0.0002548925 New energy: -10089.8744882429 LBFGS step = 0.000254892 Function value and RMS = -10089.8744882429 0.0000973774 after 4068 LBFGS steps Proposed step size: 0.0000998675 New energy: -10089.8744882960 LBFGS step = 0.000099868 Function value and RMS = -10089.8744882960 0.0000708693 after 4069 LBFGS steps Proposed step size: 0.0001809349 New energy: -10089.8744882932 LBFGS step = 0.000180935 Function value and RMS = -10089.8744882932 0.0001033268 after 4070 LBFGS steps Proposed step size: 0.0001701685 New energy: -10089.8744883090 LBFGS step = 0.000170169 Function value and RMS = -10089.8744883090 0.0001494572 after 4071 LBFGS steps Proposed step size: 0.0000905716 New energy: -10089.8744883910 LBFGS step = 0.000090572 Function value and RMS = -10089.8744883910 0.0001041992 after 4072 LBFGS steps Proposed step size: 0.0002423783 New energy: -10089.8744883370 LBFGS step = 0.000242378 Function value and RMS = -10089.8744883370 0.0000898762 after 4073 LBFGS steps Proposed step size: 0.0001281075 New energy: -10089.8744884050 LBFGS step = 0.000128108 Function value and RMS = -10089.8744884050 0.0001091613 after 4074 LBFGS steps Proposed step size: 0.0001741470 New energy: -10089.8744884254 LBFGS step = 0.000174147 Function value and RMS = -10089.8744884254 0.0001025709 after 4075 LBFGS steps Proposed step size: 0.0004514620 New energy: -10089.8744884096 LBFGS step = 0.000451462 Function value and RMS = -10089.8744884096 0.0003244227 after 4076 LBFGS steps Proposed step size: 0.0000279011 New energy: -10089.8744884999 LBFGS step = 0.000027901 Function value and RMS = -10089.8744884999 0.0000809594 after 4077 LBFGS steps Proposed step size: 0.0000136496 New energy: -10089.8744884627 LBFGS step = 0.000013650 Function value and RMS = -10089.8744884627 0.0000643079 after 4078 LBFGS steps Proposed step size: 0.0001119166 New energy: -10089.8744884739 LBFGS step = 0.000111917 Function value and RMS = -10089.8744884739 0.0000868431 after 4079 LBFGS steps Proposed step size: 0.0002114529 New energy: -10089.8744885530 LBFGS step = 0.000211453 Function value and RMS = -10089.8744885530 0.0001292823 after 4080 LBFGS steps Proposed step size: 0.0003255533 New energy: -10089.8744885623 LBFGS step = 0.000325553 Function value and RMS = -10089.8744885623 0.0000934891 after 4081 LBFGS steps Proposed step size: 0.0001703478 New energy: -10089.8744886424 LBFGS step = 0.000170348 Function value and RMS = -10089.8744886424 0.0000779715 after 4082 LBFGS steps Proposed step size: 0.0002528930 New energy: -10089.8744886694 LBFGS step = 0.000252893 Function value and RMS = -10089.8744886694 0.0001101844 after 4083 LBFGS steps Proposed step size: 0.0001108249 New energy: -10089.8744886881 LBFGS step = 0.000110825 Function value and RMS = -10089.8744886881 0.0001157436 after 4084 LBFGS steps Proposed step size: 0.0000961967 New energy: -10089.8744887393 LBFGS step = 0.000096197 Function value and RMS = -10089.8744887393 0.0000963756 after 4085 LBFGS steps Proposed step size: 0.0002530167 New energy: -10089.8744887738 LBFGS step = 0.000253017 Function value and RMS = -10089.8744887738 0.0001496753 after 4086 LBFGS steps Proposed step size: 0.0001515568 New energy: -10089.8744888064 LBFGS step = 0.000151557 Function value and RMS = -10089.8744888064 0.0001100258 after 4087 LBFGS steps Proposed step size: 0.0000771464 New energy: -10089.8744888175 LBFGS step = 0.000077146 Function value and RMS = -10089.8744888175 0.0000889979 after 4088 LBFGS steps Proposed step size: 0.0002781624 New energy: -10089.8744888082 LBFGS step = 0.000278162 Function value and RMS = -10089.8744888082 0.0000982468 after 4089 LBFGS steps Proposed step size: 0.0001936044 New energy: -10089.8744888408 LBFGS step = 0.000193604 Function value and RMS = -10089.8744888408 0.0001409005 after 4090 LBFGS steps Proposed step size: 0.0000996550 New energy: -10089.8744888399 LBFGS step = 0.000099655 Function value and RMS = -10089.8744888399 0.0001001852 after 4091 LBFGS steps Proposed step size: 0.0001940362 New energy: -10089.8744888743 LBFGS step = 0.000194036 Function value and RMS = -10089.8744888743 0.0000829856 after 4092 LBFGS steps Proposed step size: 0.0001071358 New energy: -10089.8744889470 LBFGS step = 0.000107136 Function value and RMS = -10089.8744889470 0.0001053672 after 4093 LBFGS steps Proposed step size: 0.0001481163 New energy: -10089.8744889526 LBFGS step = 0.000148116 Function value and RMS = -10089.8744889526 0.0000998946 after 4094 LBFGS steps Proposed step size: 0.0003997969 New energy: -10089.8744889889 LBFGS step = 0.000399797 Function value and RMS = -10089.8744889889 0.0002564836 after 4095 LBFGS steps Proposed step size: 0.0000692074 New energy: -10089.8744890373 LBFGS step = 0.000069207 Function value and RMS = -10089.8744890373 0.0000882378 after 4096 LBFGS steps Proposed step size: 0.0000323124 New energy: -10089.8744890671 LBFGS step = 0.000032312 Function value and RMS = -10089.8744890671 0.0000752144 after 4097 LBFGS steps Proposed step size: 0.0001613082 New energy: -10089.8744890504 LBFGS step = 0.000161308 Function value and RMS = -10089.8744890504 0.0000978271 after 4098 LBFGS steps Proposed step size: 0.0002502880 New energy: -10089.8744891519 LBFGS step = 0.000250288 Function value and RMS = -10089.8744891519 0.0001746233 after 4099 LBFGS steps Proposed step size: 0.0002506032 New energy: -10089.8744891351 LBFGS step = 0.000250603 Function value and RMS = -10089.8744891351 0.0001015000 after 4100 LBFGS steps Proposed step size: 0.0002415721 New energy: -10089.8744892115 LBFGS step = 0.000241572 Function value and RMS = -10089.8744892115 0.0000836347 after 4101 LBFGS steps Proposed step size: 0.0002202077 New energy: -10089.8744891863 LBFGS step = 0.000220208 Function value and RMS = -10089.8744891863 0.0001277623 after 4102 LBFGS steps Proposed step size: 0.0001862865 New energy: -10089.8744892729 LBFGS step = 0.000186287 Function value and RMS = -10089.8744892729 0.0001155008 after 4103 LBFGS steps Proposed step size: 0.0002172744 New energy: -10089.8744893111 LBFGS step = 0.000217274 Function value and RMS = -10089.8744893111 0.0001038120 after 4104 LBFGS steps Proposed step size: 0.0003044422 New energy: -10089.8744893195 LBFGS step = 0.000304442 Function value and RMS = -10089.8744893195 0.0001917951 after 4105 LBFGS steps Proposed step size: 0.0000520999 New energy: -10089.8744894005 LBFGS step = 0.000052100 Function value and RMS = -10089.8744894005 0.0000958799 after 4106 LBFGS steps Proposed step size: 0.0000865642 New energy: -10089.8744893922 LBFGS step = 0.000086564 Function value and RMS = -10089.8744893922 0.0000894914 after 4107 LBFGS steps Proposed step size: 0.0001992827 New energy: -10089.8744894015 LBFGS step = 0.000199283 Function value and RMS = -10089.8744894015 0.0001046839 after 4108 LBFGS steps Proposed step size: 0.0003429205 New energy: -10089.8744894825 LBFGS step = 0.000342921 Function value and RMS = -10089.8744894825 0.0002201880 after 4109 LBFGS steps Proposed step size: 0.0001969498 New energy: -10089.8744894480 LBFGS step = 0.000196950 Function value and RMS = -10089.8744894480 0.0000976618 after 4110 LBFGS steps Proposed step size: 0.0001116792 New energy: -10089.8744895589 LBFGS step = 0.000111679 Function value and RMS = -10089.8744895589 0.0000784785 after 4111 LBFGS steps Proposed step size: 0.0001522563 New energy: -10089.8744894993 LBFGS step = 0.000152256 Function value and RMS = -10089.8744894993 0.0001010004 after 4112 LBFGS steps Proposed step size: 0.0002569597 New energy: -10089.8744895644 LBFGS step = 0.000256960 Function value and RMS = -10089.8744895644 0.0001565959 after 4113 LBFGS steps Proposed step size: 0.0003090347 New energy: -10089.8744896641 LBFGS step = 0.000309035 Function value and RMS = -10089.8744896641 0.0001102393 after 4114 LBFGS steps Proposed step size: 0.0001264237 New energy: -10089.8744897246 LBFGS step = 0.000126424 Function value and RMS = -10089.8744897246 0.0000825605 after 4115 LBFGS steps Proposed step size: 0.0002377788 New energy: -10089.8744897237 LBFGS step = 0.000237779 Function value and RMS = -10089.8744897237 0.0001369781 after 4116 LBFGS steps Proposed step size: 0.0001708255 New energy: -10089.8744896958 LBFGS step = 0.000170826 Function value and RMS = -10089.8744896958 0.0001394743 after 4117 LBFGS steps Proposed step size: 0.0001357397 New energy: -10089.8744897693 LBFGS step = 0.000135740 Function value and RMS = -10089.8744897693 0.0001120592 after 4118 LBFGS steps Proposed step size: 0.0004695237 New energy: -10089.8744898690 LBFGS step = 0.000469524 Function value and RMS = -10089.8744898690 0.0001639154 after 4119 LBFGS steps Proposed step size: 0.0002242452 New energy: -10089.8744898764 LBFGS step = 0.000224245 Function value and RMS = -10089.8744898764 0.0001552497 after 4120 LBFGS steps Proposed step size: 0.0000605358 New energy: -10089.8744899053 LBFGS step = 0.000060536 Function value and RMS = -10089.8744899053 0.0001261585 after 4121 LBFGS steps Proposed step size: 0.0004495233 New energy: -10089.8744899696 LBFGS step = 0.000449523 Function value and RMS = -10089.8744899696 0.0001552106 after 4122 LBFGS steps Proposed step size: 0.0003075414 New energy: -10089.8744899649 LBFGS step = 0.000307541 Function value and RMS = -10089.8744899649 0.0002206539 after 4123 LBFGS steps Proposed step size: 0.0000097111 New energy: -10089.8744900282 LBFGS step = 0.000009711 Function value and RMS = -10089.8744900282 0.0001142659 after 4124 LBFGS steps Proposed step size: 0.0001281490 New energy: -10089.8744900310 LBFGS step = 0.000128149 Function value and RMS = -10089.8744900310 0.0000811553 after 4125 LBFGS steps Proposed step size: 0.0002597815 New energy: -10089.8744901773 LBFGS step = 0.000259781 Function value and RMS = -10089.8744901773 0.0001182696 after 4126 LBFGS steps Proposed step size: 0.0003616800 New energy: -10089.8744902043 LBFGS step = 0.000361680 Function value and RMS = -10089.8744902043 0.0001259345 after 4127 LBFGS steps Proposed step size: 0.0007513180 New energy: -10089.8744901959 LBFGS step = 0.000751318 Function value and RMS = -10089.8744901959 0.0003853860 after 4128 LBFGS steps Proposed step size: 0.0002679869 New energy: -10089.8744903281 LBFGS step = 0.000267987 Function value and RMS = -10089.8744903281 0.0001101054 after 4129 LBFGS steps Proposed step size: 0.0000197785 New energy: -10089.8744903821 LBFGS step = 0.000019779 Function value and RMS = -10089.8744903821 0.0000711936 after 4130 LBFGS steps Proposed step size: 0.0000805158 New energy: -10089.8744903347 LBFGS step = 0.000080516 Function value and RMS = -10089.8744903347 0.0000910354 after 4131 LBFGS steps Proposed step size: 0.0002731434 New energy: -10089.8744904082 LBFGS step = 0.000273143 Function value and RMS = -10089.8744904082 0.0002040401 after 4132 LBFGS steps Proposed step size: 0.0001735069 New energy: -10089.8744904604 LBFGS step = 0.000173507 Function value and RMS = -10089.8744904604 0.0001185076 after 4133 LBFGS steps Proposed step size: 0.0003200129 New energy: -10089.8744904893 LBFGS step = 0.000320013 Function value and RMS = -10089.8744904893 0.0000796067 after 4134 LBFGS steps Proposed step size: 0.0002313204 New energy: -10089.8744905321 LBFGS step = 0.000231320 Function value and RMS = -10089.8744905321 0.0001063412 after 4135 LBFGS steps Proposed step size: 0.0004085270 New energy: -10089.8744906085 LBFGS step = 0.000408527 Function value and RMS = -10089.8744906085 0.0001421443 after 4136 LBFGS steps Proposed step size: 0.0001804476 New energy: -10089.8744906345 LBFGS step = 0.000180448 Function value and RMS = -10089.8744906345 0.0001013381 after 4137 LBFGS steps Proposed step size: 0.0001909600 New energy: -10089.8744906820 LBFGS step = 0.000190960 Function value and RMS = -10089.8744906820 0.0001048968 after 4138 LBFGS steps Proposed step size: 0.0001734796 New energy: -10089.8744906969 LBFGS step = 0.000173480 Function value and RMS = -10089.8744906969 0.0001668845 after 4139 LBFGS steps Proposed step size: 0.0001105087 New energy: -10089.8744907882 LBFGS step = 0.000110509 Function value and RMS = -10089.8744907882 0.0001054053 after 4140 LBFGS steps Proposed step size: 0.0002780580 New energy: -10089.8744908227 LBFGS step = 0.000278058 Function value and RMS = -10089.8744908227 0.0000992091 after 4141 LBFGS steps Proposed step size: 0.0002649209 New energy: -10089.8744907808 LBFGS step = 0.000264921 Function value and RMS = -10089.8744907808 0.0001166905 after 4142 LBFGS steps Proposed step size: 0.0005070131 New energy: -10089.8744908404 LBFGS step = 0.000507013 Function value and RMS = -10089.8744908404 0.0001641562 after 4143 LBFGS steps Proposed step size: 0.0001219538 New energy: -10089.8744909624 LBFGS step = 0.000121954 Function value and RMS = -10089.8744909624 0.0000939605 after 4144 LBFGS steps Proposed step size: 0.0000912618 New energy: -10089.8744909409 LBFGS step = 0.000091262 Function value and RMS = -10089.8744909409 0.0001040539 after 4145 LBFGS steps Proposed step size: 0.0001500997 New energy: -10089.8744910127 LBFGS step = 0.000150100 Function value and RMS = -10089.8744910127 0.0001301128 after 4146 LBFGS steps Proposed step size: 0.0004050961 New energy: -10089.8744910499 LBFGS step = 0.000405096 Function value and RMS = -10089.8744910499 0.0002109868 after 4147 LBFGS steps Proposed step size: 0.0000950796 New energy: -10089.8744910760 LBFGS step = 0.000095080 Function value and RMS = -10089.8744910760 0.0000966146 after 4148 LBFGS steps Proposed step size: 0.0001605522 New energy: -10089.8744911607 LBFGS step = 0.000160552 Function value and RMS = -10089.8744911607 0.0000969946 after 4149 LBFGS steps Proposed step size: 0.0002150080 New energy: -10089.8744911319 LBFGS step = 0.000215008 Function value and RMS = -10089.8744911319 0.0001124059 after 4150 LBFGS steps Proposed step size: 0.0004418532 New energy: -10089.8744912241 LBFGS step = 0.000441853 Function value and RMS = -10089.8744912241 0.0002553771 after 4151 LBFGS steps Proposed step size: 0.0002607112 New energy: -10089.8744912334 LBFGS step = 0.000260711 Function value and RMS = -10089.8744912334 0.0001008224 after 4152 LBFGS steps Proposed step size: 0.0000698759 New energy: -10089.8744912706 LBFGS step = 0.000069876 Function value and RMS = -10089.8744912706 0.0000789178 after 4153 LBFGS steps Proposed step size: 0.0001268923 New energy: -10089.8744912874 LBFGS step = 0.000126892 Function value and RMS = -10089.8744912874 0.0001039925 after 4154 LBFGS steps Proposed step size: 0.0002838126 New energy: -10089.8744913889 LBFGS step = 0.000283813 Function value and RMS = -10089.8744913889 0.0001743328 after 4155 LBFGS steps Proposed step size: 0.0003003004 New energy: -10089.8744914150 LBFGS step = 0.000300300 Function value and RMS = -10089.8744914150 0.0001135290 after 4156 LBFGS steps Proposed step size: 0.0002190775 New energy: -10089.8744914820 LBFGS step = 0.000219077 Function value and RMS = -10089.8744914820 0.0000867742 after 4157 LBFGS steps Proposed step size: 0.0003218275 New energy: -10089.8744914616 LBFGS step = 0.000321828 Function value and RMS = -10089.8744914616 0.0001352345 after 4158 LBFGS steps Proposed step size: 0.0001403904 New energy: -10089.8744915510 LBFGS step = 0.000140390 Function value and RMS = -10089.8744915510 0.0001191710 after 4159 LBFGS steps Proposed step size: 0.0001880793 New energy: -10089.8744915919 LBFGS step = 0.000188079 Function value and RMS = -10089.8744915919 0.0001120011 after 4160 LBFGS steps Proposed step size: 0.0003562448 New energy: -10089.8744915761 LBFGS step = 0.000356245 Function value and RMS = -10089.8744915761 0.0002053188 after 4161 LBFGS steps Proposed step size: 0.0001540693 New energy: -10089.8744916702 LBFGS step = 0.000154069 Function value and RMS = -10089.8744916702 0.0001015796 after 4162 LBFGS steps Proposed step size: 0.0000888959 New energy: -10089.8744917279 LBFGS step = 0.000088896 Function value and RMS = -10089.8744917279 0.0000995324 after 4163 LBFGS steps Proposed step size: 0.0002754097 New energy: -10089.8744917074 LBFGS step = 0.000275410 Function value and RMS = -10089.8744917074 0.0001181019 after 4164 LBFGS steps Proposed step size: 0.0003410374 New energy: -10089.8744917111 LBFGS step = 0.000341037 Function value and RMS = -10089.8744917111 0.0001968154 after 4165 LBFGS steps Proposed step size: 0.0002908715 New energy: -10089.8744918099 LBFGS step = 0.000290872 Function value and RMS = -10089.8744918099 0.0001037480 after 4166 LBFGS steps Proposed step size: 0.0002175500 New energy: -10089.8744917791 LBFGS step = 0.000217550 Function value and RMS = -10089.8744917791 0.0000897063 after 4167 LBFGS steps Proposed step size: 0.0002239877 New energy: -10089.8744918238 LBFGS step = 0.000223988 Function value and RMS = -10089.8744918238 0.0001331332 after 4168 LBFGS steps Proposed step size: 0.0002901516 New energy: -10089.8744919579 LBFGS step = 0.000290152 Function value and RMS = -10089.8744919579 0.0001563123 after 4169 LBFGS steps Proposed step size: 0.0001968342 New energy: -10089.8744919859 LBFGS step = 0.000196834 Function value and RMS = -10089.8744919859 0.0001103297 after 4170 LBFGS steps Proposed step size: 0.0003251165 New energy: -10089.8744920436 LBFGS step = 0.000325117 Function value and RMS = -10089.8744920436 0.0001342269 after 4171 LBFGS steps Proposed step size: 0.0002026998 New energy: -10089.8744920678 LBFGS step = 0.000202700 Function value and RMS = -10089.8744920678 0.0001429276 after 4172 LBFGS steps Proposed step size: 0.0001602809 New energy: -10089.8744921004 LBFGS step = 0.000160281 Function value and RMS = -10089.8744921004 0.0001189952 after 4173 LBFGS steps Proposed step size: 0.0005079328 New energy: -10089.8744920259 LBFGS step = 0.000507933 Function value and RMS = -10089.8744920259 0.0002065387 after 4174 LBFGS steps Proposed step size: 0.0002200497 New energy: -10089.8744921498 LBFGS step = 0.000220050 Function value and RMS = -10089.8744921498 0.0001254866 after 4175 LBFGS steps Proposed step size: 0.0000254273 New energy: -10089.8744921423 LBFGS step = 0.000025427 Function value and RMS = -10089.8744921423 0.0001007720 after 4176 LBFGS steps Proposed step size: 0.0002609873 New energy: -10089.8744922122 LBFGS step = 0.000260987 Function value and RMS = -10089.8744922122 0.0001267438 after 4177 LBFGS steps Proposed step size: 0.0003597198 New energy: -10089.8744921880 LBFGS step = 0.000359720 Function value and RMS = -10089.8744921880 0.0002091355 after 4178 LBFGS steps Proposed step size: 0.0000542956 New energy: -10089.8744922802 LBFGS step = 0.000054296 Function value and RMS = -10089.8744922802 0.0001178387 after 4179 LBFGS steps Proposed step size: 0.0002400263 New energy: -10089.8744923202 LBFGS step = 0.000240026 Function value and RMS = -10089.8744923202 0.0000889661 after 4180 LBFGS steps Proposed step size: 0.0002160469 New energy: -10089.8744923519 LBFGS step = 0.000216047 Function value and RMS = -10089.8744923519 0.0001049441 after 4181 LBFGS steps Proposed step size: 0.0004620776 New energy: -10089.8744923705 LBFGS step = 0.000462078 Function value and RMS = -10089.8744923705 0.0001698883 after 4182 LBFGS steps Proposed step size: 0.0006481480 New energy: -10089.8744924460 LBFGS step = 0.000648148 Function value and RMS = -10089.8744924460 0.0002498285 after 4183 LBFGS steps Proposed step size: 0.0002189615 New energy: -10089.8744924553 LBFGS step = 0.000218962 Function value and RMS = -10089.8744924553 0.0000821618 after 4184 LBFGS steps Proposed step size: 0.0000449711 New energy: -10089.8744924832 LBFGS step = 0.000044971 Function value and RMS = -10089.8744924832 0.0000779788 after 4185 LBFGS steps Proposed step size: 0.0000856753 New energy: -10089.8744925354 LBFGS step = 0.000085675 Function value and RMS = -10089.8744925354 0.0001064867 after 4186 LBFGS steps Proposed step size: 0.0003051397 New energy: -10089.8744925745 LBFGS step = 0.000305140 Function value and RMS = -10089.8744925745 0.0001605993 after 4187 LBFGS steps Proposed step size: 0.0006174007 New energy: -10089.8744926518 LBFGS step = 0.000617401 Function value and RMS = -10089.8744926518 0.0001688067 after 4188 LBFGS steps Proposed step size: 0.0001564614 New energy: -10089.8744927105 LBFGS step = 0.000156461 Function value and RMS = -10089.8744927105 0.0000907551 after 4189 LBFGS steps Proposed step size: 0.0002667918 New energy: -10089.8744927878 LBFGS step = 0.000266792 Function value and RMS = -10089.8744927878 0.0001127145 after 4190 LBFGS steps Proposed step size: 0.0002129692 New energy: -10089.8744928166 LBFGS step = 0.000212969 Function value and RMS = -10089.8744928166 0.0001285838 after 4191 LBFGS steps Proposed step size: 0.0005647730 New energy: -10089.8744927701 LBFGS step = 0.000564773 Function value and RMS = -10089.8744927701 0.0003068426 after 4192 LBFGS steps Proposed step size: 0.0000104067 New energy: -10089.8744928474 LBFGS step = 0.000010407 Function value and RMS = -10089.8744928474 0.0000931687 after 4193 LBFGS steps Proposed step size: 0.0000178319 New energy: -10089.8744928921 LBFGS step = 0.000017832 Function value and RMS = -10089.8744928921 0.0000850651 after 4194 LBFGS steps Proposed step size: 0.0001242439 New energy: -10089.8744928753 LBFGS step = 0.000124244 Function value and RMS = -10089.8744928753 0.0001164500 after 4195 LBFGS steps Proposed step size: 0.0003615065 New energy: -10089.8744929442 LBFGS step = 0.000361507 Function value and RMS = -10089.8744929442 0.0001586523 after 4196 LBFGS steps Proposed step size: 0.0005906173 New energy: -10089.8744930113 LBFGS step = 0.000590617 Function value and RMS = -10089.8744930113 0.0001618451 after 4197 LBFGS steps Proposed step size: 0.0001826783 New energy: -10089.8744931184 LBFGS step = 0.000182678 Function value and RMS = -10089.8744931184 0.0000949116 after 4198 LBFGS steps Proposed step size: 0.0002172106 New energy: -10089.8744930821 LBFGS step = 0.000217211 Function value and RMS = -10089.8744930821 0.0001189213 after 4199 LBFGS steps Proposed step size: 0.0002196032 New energy: -10089.8744931081 LBFGS step = 0.000219603 Function value and RMS = -10089.8744931081 0.0001418853 after 4200 LBFGS steps Proposed step size: 0.0005624926 New energy: -10089.8744931770 LBFGS step = 0.000562493 Function value and RMS = -10089.8744931770 0.0002728487 after 4201 LBFGS steps Proposed step size: 0.0000838582 New energy: -10089.8744932599 LBFGS step = 0.000083858 Function value and RMS = -10089.8744932599 0.0001017005 after 4202 LBFGS steps Proposed step size: 0.0000423540 New energy: -10089.8744932944 LBFGS step = 0.000042354 Function value and RMS = -10089.8744932944 0.0000972370 after 4203 LBFGS steps Proposed step size: 0.0001782072 New energy: -10089.8744933326 LBFGS step = 0.000178207 Function value and RMS = -10089.8744933326 0.0001305759 after 4204 LBFGS steps Proposed step size: 0.0004148888 New energy: -10089.8744933931 LBFGS step = 0.000414889 Function value and RMS = -10089.8744933931 0.0001767247 after 4205 LBFGS steps Proposed step size: 0.0007096185 New energy: -10089.8744934518 LBFGS step = 0.000709619 Function value and RMS = -10089.8744934518 0.0001887480 after 4206 LBFGS steps Proposed step size: 0.0001200079 New energy: -10089.8744934816 LBFGS step = 0.000120008 Function value and RMS = -10089.8744934816 0.0000929400 after 4207 LBFGS steps Proposed step size: 0.0001347852 New energy: -10089.8744935300 LBFGS step = 0.000134785 Function value and RMS = -10089.8744935300 0.0001098716 after 4208 LBFGS steps Proposed step size: 0.0001832783 New energy: -10089.8744935989 LBFGS step = 0.000183278 Function value and RMS = -10089.8744935989 0.0001281939 after 4209 LBFGS steps Proposed step size: 0.0005910921 New energy: -10089.8744936110 LBFGS step = 0.000591092 Function value and RMS = -10089.8744936110 0.0003093702 after 4210 LBFGS steps Proposed step size: 0.0001743527 New energy: -10089.8744937023 LBFGS step = 0.000174353 Function value and RMS = -10089.8744937023 0.0001081133 after 4211 LBFGS steps Proposed step size: 0.0000860615 New energy: -10089.8744937638 LBFGS step = 0.000086062 Function value and RMS = -10089.8744937638 0.0000915806 after 4212 LBFGS steps Proposed step size: 0.0002262664 New energy: -10089.8744937442 LBFGS step = 0.000226266 Function value and RMS = -10089.8744937442 0.0001186291 after 4213 LBFGS steps Proposed step size: 0.0003851298 New energy: -10089.8744938141 LBFGS step = 0.000385130 Function value and RMS = -10089.8744938141 0.0001536415 after 4214 LBFGS steps Proposed step size: 0.0006384568 New energy: -10089.8744939966 LBFGS step = 0.000638457 Function value and RMS = -10089.8744939966 0.0001912419 after 4215 LBFGS steps Proposed step size: 0.0000367524 New energy: -10089.8744940925 LBFGS step = 0.000036752 Function value and RMS = -10089.8744940925 0.0000921903 after 4216 LBFGS steps Proposed step size: 0.0000272841 New energy: -10089.8744940143 LBFGS step = 0.000027284 Function value and RMS = -10089.8744940143 0.0001006055 after 4217 LBFGS steps Proposed step size: 0.0001396643 New energy: -10089.8744941307 LBFGS step = 0.000139664 Function value and RMS = -10089.8744941307 0.0001208477 after 4218 LBFGS steps Proposed step size: 0.0004269331 New energy: -10089.8744941000 LBFGS step = 0.000426933 Function value and RMS = -10089.8744941000 0.0002813264 after 4219 LBFGS steps Proposed step size: 0.0001574753 New energy: -10089.8744941354 LBFGS step = 0.000157475 Function value and RMS = -10089.8744941354 0.0001017634 after 4220 LBFGS steps Proposed step size: 0.0001354505 New energy: -10089.8744942611 LBFGS step = 0.000135451 Function value and RMS = -10089.8744942611 0.0000824540 after 4221 LBFGS steps Proposed step size: 0.0002242861 New energy: -10089.8744942388 LBFGS step = 0.000224286 Function value and RMS = -10089.8744942388 0.0001109772 after 4222 LBFGS steps Proposed step size: 0.0003349775 New energy: -10089.8744943095 LBFGS step = 0.000334977 Function value and RMS = -10089.8744943095 0.0001433891 after 4223 LBFGS steps Proposed step size: 0.0006639123 New energy: -10089.8744943254 LBFGS step = 0.000663912 Function value and RMS = -10089.8744943254 0.0002558685 after 4224 LBFGS steps Proposed step size: 0.0000195209 New energy: -10089.8744943487 LBFGS step = 0.000019521 Function value and RMS = -10089.8744943487 0.0000977154 after 4225 LBFGS steps Proposed step size: 0.0000409909 New energy: -10089.8744944166 LBFGS step = 0.000040991 Function value and RMS = -10089.8744944166 0.0000943154 after 4226 LBFGS steps Proposed step size: 0.0000938790 New energy: -10089.8744944464 LBFGS step = 0.000093879 Function value and RMS = -10089.8744944464 0.0001185322 after 4227 LBFGS steps Proposed step size: 0.0003455039 New energy: -10089.8744944930 LBFGS step = 0.000345504 Function value and RMS = -10089.8744944930 0.0002368605 after 4228 LBFGS steps Proposed step size: 0.0002630784 New energy: -10089.8744945405 LBFGS step = 0.000263078 Function value and RMS = -10089.8744945405 0.0001172764 after 4229 LBFGS steps Proposed step size: 0.0003118365 New energy: -10089.8744945526 LBFGS step = 0.000311836 Function value and RMS = -10089.8744945526 0.0000973467 after 4230 LBFGS steps Proposed step size: 0.0003268592 New energy: -10089.8744946197 LBFGS step = 0.000326859 Function value and RMS = -10089.8744946197 0.0001228358 after 4231 LBFGS steps Proposed step size: 0.0004721055 New energy: -10089.8744947724 LBFGS step = 0.000472105 Function value and RMS = -10089.8744947724 0.0001920445 after 4232 LBFGS steps Proposed step size: 0.0004935338 New energy: -10089.8744947705 LBFGS step = 0.000493534 Function value and RMS = -10089.8744947705 0.0001498516 after 4233 LBFGS steps Proposed step size: 0.0000347684 New energy: -10089.8744947519 LBFGS step = 0.000034768 Function value and RMS = -10089.8744947519 0.0000996816 after 4234 LBFGS steps Proposed step size: 0.0000523318 New energy: -10089.8744948786 LBFGS step = 0.000052332 Function value and RMS = -10089.8744948786 0.0001328870 after 4235 LBFGS steps Proposed step size: 0.0001763297 New energy: -10089.8744949205 LBFGS step = 0.000176330 Function value and RMS = -10089.8744949205 0.0001667451 after 4236 LBFGS steps Proposed step size: 0.0002478434 New energy: -10089.8744949596 LBFGS step = 0.000247843 Function value and RMS = -10089.8744949596 0.0001286479 after 4237 LBFGS steps Proposed step size: 0.0006982638 New energy: -10089.8744950248 LBFGS step = 0.000698264 Function value and RMS = -10089.8744950248 0.0001848009 after 4238 LBFGS steps Proposed step size: 0.0002292185 New energy: -10089.8744950183 LBFGS step = 0.000229219 Function value and RMS = -10089.8744950183 0.0001338515 after 4239 LBFGS steps Proposed step size: 0.0000171990 New energy: -10089.8744951058 LBFGS step = 0.000017199 Function value and RMS = -10089.8744951058 0.0001080288 after 4240 LBFGS steps Proposed step size: 0.0001689775 New energy: -10089.8744950956 LBFGS step = 0.000168978 Function value and RMS = -10089.8744950956 0.0001251357 after 4241 LBFGS steps Proposed step size: 0.0002924423 New energy: -10089.8744951691 LBFGS step = 0.000292442 Function value and RMS = -10089.8744951691 0.0002058700 after 4242 LBFGS steps Proposed step size: 0.0000613254 New energy: -10089.8744951952 LBFGS step = 0.000061325 Function value and RMS = -10089.8744951952 0.0001126456 after 4243 LBFGS steps Proposed step size: 0.0002348402 New energy: -10089.8744952157 LBFGS step = 0.000234840 Function value and RMS = -10089.8744952157 0.0000864165 after 4244 LBFGS steps Proposed step size: 0.0002421428 New energy: -10089.8744953349 LBFGS step = 0.000242143 Function value and RMS = -10089.8744953349 0.0001116254 after 4245 LBFGS steps Proposed step size: 0.0003742981 New energy: -10089.8744953405 LBFGS step = 0.000374298 Function value and RMS = -10089.8744953405 0.0001271701 after 4246 LBFGS steps Proposed step size: 0.0006401549 New energy: -10089.8744952641 LBFGS step = 0.000640155 Function value and RMS = -10089.8744952641 0.0004478415 after 4247 LBFGS steps Proposed step size: 0.0002055792 New energy: -10089.8744954718 LBFGS step = 0.000205579 Function value and RMS = -10089.8744954718 0.0000867679 after 4248 LBFGS steps Proposed step size: 0.0000267765 New energy: -10089.8744955212 LBFGS step = 0.000026777 Function value and RMS = -10089.8744955212 0.0000720974 after 4249 LBFGS steps Proposed step size: 0.0000712486 New energy: -10089.8744954783 LBFGS step = 0.000071249 Function value and RMS = -10089.8744954783 0.0001042397 after 4250 LBFGS steps Proposed step size: 0.0003605013 New energy: -10089.8744955100 LBFGS step = 0.000360501 Function value and RMS = -10089.8744955100 0.0002073141 after 4251 LBFGS steps Proposed step size: 0.0002054199 New energy: -10089.8744955277 LBFGS step = 0.000205420 Function value and RMS = -10089.8744955277 0.0001169335 after 4252 LBFGS steps Proposed step size: 0.0003618445 New energy: -10089.8744956059 LBFGS step = 0.000361844 Function value and RMS = -10089.8744956059 0.0000864217 after 4253 LBFGS steps Proposed step size: 0.0002966196 New energy: -10089.8744956478 LBFGS step = 0.000296620 Function value and RMS = -10089.8744956478 0.0001069868 after 4254 LBFGS steps Proposed step size: 0.0005663301 New energy: -10089.8744956674 LBFGS step = 0.000566330 Function value and RMS = -10089.8744956674 0.0002041682 after 4255 LBFGS steps Proposed step size: 0.0001955726 New energy: -10089.8744957494 LBFGS step = 0.000195573 Function value and RMS = -10089.8744957494 0.0001152721 after 4256 LBFGS steps Proposed step size: 0.0000445472 New energy: -10089.8744957717 LBFGS step = 0.000044547 Function value and RMS = -10089.8744957717 0.0001002765 after 4257 LBFGS steps Proposed step size: 0.0001155095 New energy: -10089.8744958630 LBFGS step = 0.000115510 Function value and RMS = -10089.8744958630 0.0001173486 after 4258 LBFGS steps Proposed step size: 0.0004318256 New energy: -10089.8744958425 LBFGS step = 0.000431826 Function value and RMS = -10089.8744958425 0.0002249029 after 4259 LBFGS steps Proposed step size: 0.0001864472 New energy: -10089.8744958453 LBFGS step = 0.000186447 Function value and RMS = -10089.8744958453 0.0001168392 after 4260 LBFGS steps Proposed step size: 0.0003216523 New energy: -10089.8744959496 LBFGS step = 0.000321652 Function value and RMS = -10089.8744959496 0.0000944033 after 4261 LBFGS steps Proposed step size: 0.0003058611 New energy: -10089.8744959431 LBFGS step = 0.000305861 Function value and RMS = -10089.8744959431 0.0001070390 after 4262 LBFGS steps Proposed step size: 0.0005309040 New energy: -10089.8744959701 LBFGS step = 0.000530904 Function value and RMS = -10089.8744959701 0.0002295908 after 4263 LBFGS steps Proposed step size: 0.0002593395 New energy: -10089.8744960828 LBFGS step = 0.000259339 Function value and RMS = -10089.8744960828 0.0001058458 after 4264 LBFGS steps Proposed step size: 0.0000291679 New energy: -10089.8744961480 LBFGS step = 0.000029168 Function value and RMS = -10089.8744961480 0.0000875432 after 4265 LBFGS steps Proposed step size: 0.0000810901 New energy: -10089.8744960995 LBFGS step = 0.000081090 Function value and RMS = -10089.8744960995 0.0001081663 after 4266 LBFGS steps Proposed step size: 0.0002780039 New energy: -10089.8744961964 LBFGS step = 0.000278004 Function value and RMS = -10089.8744961964 0.0002275218 after 4267 LBFGS steps Proposed step size: 0.0001310937 New energy: -10089.8744961992 LBFGS step = 0.000131094 Function value and RMS = -10089.8744961992 0.0001134948 after 4268 LBFGS steps Proposed step size: 0.0002459588 New energy: -10089.8744962504 LBFGS step = 0.000245959 Function value and RMS = -10089.8744962504 0.0000869747 after 4269 LBFGS steps Proposed step size: 0.0002327123 New energy: -10089.8744963044 LBFGS step = 0.000232712 Function value and RMS = -10089.8744963044 0.0000989103 after 4270 LBFGS steps Proposed step size: 0.0003612600 New energy: -10089.8744962513 LBFGS step = 0.000361260 Function value and RMS = -10089.8744962513 0.0001335653 after 4271 LBFGS steps Proposed step size: 0.0006238816 New energy: -10089.8744963603 LBFGS step = 0.000623882 Function value and RMS = -10089.8744963603 0.0002739666 after 4272 LBFGS steps Proposed step size: 0.0001581444 New energy: -10089.8744964330 LBFGS step = 0.000158144 Function value and RMS = -10089.8744964330 0.0000878022 after 4273 LBFGS steps Proposed step size: 0.0000677862 New energy: -10089.8744964190 LBFGS step = 0.000067786 Function value and RMS = -10089.8744964190 0.0000821604 after 4274 LBFGS steps Proposed step size: 0.0000542257 New energy: -10089.8744964739 LBFGS step = 0.000054226 Function value and RMS = -10089.8744964739 0.0001031589 after 4275 LBFGS steps Proposed step size: 0.0003008342 New energy: -10089.8744965168 LBFGS step = 0.000300834 Function value and RMS = -10089.8744965168 0.0001618927 after 4276 LBFGS steps Proposed step size: 0.0005151588 New energy: -10089.8744965382 LBFGS step = 0.000515159 Function value and RMS = -10089.8744965382 0.0001478654 after 4277 LBFGS steps Proposed step size: 0.0001380705 New energy: -10089.8744966192 LBFGS step = 0.000138070 Function value and RMS = -10089.8744966192 0.0000838650 after 4278 LBFGS steps Proposed step size: 0.0002455737 New energy: -10089.8744967114 LBFGS step = 0.000245574 Function value and RMS = -10089.8744967114 0.0001055577 after 4279 LBFGS steps Proposed step size: 0.0002176904 New energy: -10089.8744967179 LBFGS step = 0.000217690 Function value and RMS = -10089.8744967179 0.0001344585 after 4280 LBFGS steps Proposed step size: 0.0004037180 New energy: -10089.8744967487 LBFGS step = 0.000403718 Function value and RMS = -10089.8744967487 0.0001355329 after 4281 LBFGS steps Proposed step size: 0.0002163301 New energy: -10089.8744967515 LBFGS step = 0.000216330 Function value and RMS = -10089.8744967515 0.0001345458 after 4282 LBFGS steps Proposed step size: 0.0001147047 New energy: -10089.8744968474 LBFGS step = 0.000114705 Function value and RMS = -10089.8744968474 0.0001115901 after 4283 LBFGS steps Proposed step size: 0.0001114053 New energy: -10089.8744969219 LBFGS step = 0.000111405 Function value and RMS = -10089.8744969219 0.0001129694 after 4284 LBFGS steps Proposed step size: 0.0003216298 New energy: -10089.8744969256 LBFGS step = 0.000321630 Function value and RMS = -10089.8744969256 0.0001475943 after 4285 LBFGS steps Proposed step size: 0.0004078816 New energy: -10089.8744969992 LBFGS step = 0.000407882 Function value and RMS = -10089.8744969992 0.0001352505 after 4286 LBFGS steps Proposed step size: 0.0001887130 New energy: -10089.8744969862 LBFGS step = 0.000188713 Function value and RMS = -10089.8744969862 0.0000984536 after 4287 LBFGS steps Proposed step size: 0.0002518751 New energy: -10089.8744970514 LBFGS step = 0.000251875 Function value and RMS = -10089.8744970514 0.0001150098 after 4288 LBFGS steps Proposed step size: 0.0002905792 New energy: -10089.8744970709 LBFGS step = 0.000290579 Function value and RMS = -10089.8744970709 0.0001748880 after 4289 LBFGS steps Proposed step size: 0.0002545076 New energy: -10089.8744971519 LBFGS step = 0.000254508 Function value and RMS = -10089.8744971519 0.0001208899 after 4290 LBFGS steps Proposed step size: 0.0003027802 New energy: -10089.8744972022 LBFGS step = 0.000302780 Function value and RMS = -10089.8744972022 0.0001249397 after 4291 LBFGS steps Proposed step size: 0.0002648341 New energy: -10089.8744972693 LBFGS step = 0.000264834 Function value and RMS = -10089.8744972693 0.0001602965 after 4292 LBFGS steps Proposed step size: 0.0001101398 New energy: -10089.8744973252 LBFGS step = 0.000110140 Function value and RMS = -10089.8744973252 0.0001154104 after 4293 LBFGS steps Proposed step size: 0.0003574519 New energy: -10089.8744973540 LBFGS step = 0.000357452 Function value and RMS = -10089.8744973540 0.0001055919 after 4294 LBFGS steps Proposed step size: 0.0003036916 New energy: -10089.8744974043 LBFGS step = 0.000303692 Function value and RMS = -10089.8744974043 0.0001491911 after 4295 LBFGS steps Proposed step size: 0.0003094526 New energy: -10089.8744973708 LBFGS step = 0.000309453 Function value and RMS = -10089.8744973708 0.0001155807 after 4296 LBFGS steps Proposed step size: 0.0004437435 New energy: -10089.8744974611 LBFGS step = 0.000443743 Function value and RMS = -10089.8744974611 0.0001445668 after 4297 LBFGS steps Proposed step size: 0.0002577008 New energy: -10089.8744974798 LBFGS step = 0.000257701 Function value and RMS = -10089.8744974798 0.0001275083 after 4298 LBFGS steps Proposed step size: 0.0000213954 New energy: -10089.8744975496 LBFGS step = 0.000021395 Function value and RMS = -10089.8744975496 0.0001031450 after 4299 LBFGS steps Proposed step size: 0.0002132323 New energy: -10089.8744975859 LBFGS step = 0.000213232 Function value and RMS = -10089.8744975859 0.0001597945 after 4300 LBFGS steps Proposed step size: 0.0003207965 New energy: -10089.8744976390 LBFGS step = 0.000320796 Function value and RMS = -10089.8744976390 0.0001716656 after 4301 LBFGS steps Proposed step size: 0.0001430376 New energy: -10089.8744976493 LBFGS step = 0.000143038 Function value and RMS = -10089.8744976493 0.0001124278 after 4302 LBFGS steps Proposed step size: 0.0005331081 New energy: -10089.8744977787 LBFGS step = 0.000533108 Function value and RMS = -10089.8744977787 0.0000973088 after 4303 LBFGS steps Proposed step size: 0.0002828041 New energy: -10089.8744977359 LBFGS step = 0.000282804 Function value and RMS = -10089.8744977359 0.0001174902 after 4304 LBFGS steps Proposed step size: 0.0007171715 New energy: -10089.8744978942 LBFGS step = 0.000717172 Function value and RMS = -10089.8744978942 0.0002239711 after 4305 LBFGS steps Proposed step size: 0.0000396085 New energy: -10089.8744978374 LBFGS step = 0.000039608 Function value and RMS = -10089.8744978374 0.0001070352 after 4306 LBFGS steps Proposed step size: 0.0000865540 New energy: -10089.8744978476 LBFGS step = 0.000086554 Function value and RMS = -10089.8744978476 0.0000943048 after 4307 LBFGS steps Proposed step size: 0.0000412329 New energy: -10089.8744979538 LBFGS step = 0.000041233 Function value and RMS = -10089.8744979538 0.0001165840 after 4308 LBFGS steps Proposed step size: 0.0004390605 New energy: -10089.8744980730 LBFGS step = 0.000439060 Function value and RMS = -10089.8744980730 0.0002308915 after 4309 LBFGS steps Proposed step size: 0.0002222599 New energy: -10089.8744980972 LBFGS step = 0.000222260 Function value and RMS = -10089.8744980972 0.0001226975 after 4310 LBFGS steps Proposed step size: 0.0004699242 New energy: -10089.8744981233 LBFGS step = 0.000469924 Function value and RMS = -10089.8744981233 0.0001000536 after 4311 LBFGS steps Proposed step size: 0.0003312409 New energy: -10089.8744981783 LBFGS step = 0.000331241 Function value and RMS = -10089.8744981783 0.0001187356 after 4312 LBFGS steps Proposed step size: 0.0006099822 New energy: -10089.8744982462 LBFGS step = 0.000609982 Function value and RMS = -10089.8744982462 0.0002436712 after 4313 LBFGS steps Proposed step size: 0.0003452869 New energy: -10089.8744983124 LBFGS step = 0.000345287 Function value and RMS = -10089.8744983124 0.0001181608 after 4314 LBFGS steps Proposed step size: 0.0000590202 New energy: -10089.8744983599 LBFGS step = 0.000059020 Function value and RMS = -10089.8744983599 0.0000947171 after 4315 LBFGS steps Proposed step size: 0.0000553577 New energy: -10089.8744983934 LBFGS step = 0.000055358 Function value and RMS = -10089.8744983934 0.0001295165 after 4316 LBFGS steps Proposed step size: 0.0004043393 New energy: -10089.8744984539 LBFGS step = 0.000404339 Function value and RMS = -10089.8744984539 0.0002512942 after 4317 LBFGS steps Proposed step size: 0.0001899354 New energy: -10089.8744985266 LBFGS step = 0.000189935 Function value and RMS = -10089.8744985266 0.0001272671 after 4318 LBFGS steps Proposed step size: 0.0004646173 New energy: -10089.8744985303 LBFGS step = 0.000464617 Function value and RMS = -10089.8744985303 0.0000965087 after 4319 LBFGS steps Proposed step size: 0.0003729194 New energy: -10089.8744986467 LBFGS step = 0.000372919 Function value and RMS = -10089.8744986467 0.0001139993 after 4320 LBFGS steps Proposed step size: 0.0005665875 New energy: -10089.8744986327 LBFGS step = 0.000566588 Function value and RMS = -10089.8744986327 0.0001478670 after 4321 LBFGS steps Proposed step size: 0.0009440913 New energy: -10089.8744986691 LBFGS step = 0.000944091 Function value and RMS = -10089.8744986691 0.0004046605 after 4322 LBFGS steps Proposed step size: 0.0003707611 New energy: -10089.8744987454 LBFGS step = 0.000370761 Function value and RMS = -10089.8744987454 0.0000947174 after 4323 LBFGS steps Proposed step size: 0.0001033868 New energy: -10089.8744987492 LBFGS step = 0.000103387 Function value and RMS = -10089.8744987492 0.0000827800 after 4324 LBFGS steps Proposed step size: 0.0000376263 New energy: -10089.8744989038 LBFGS step = 0.000037626 Function value and RMS = -10089.8744989038 0.0001135964 after 4325 LBFGS steps Proposed step size: 0.0003781411 New energy: -10089.8744989084 LBFGS step = 0.000378141 Function value and RMS = -10089.8744989084 0.0001640207 after 4326 LBFGS steps Proposed step size: 0.0008058798 New energy: -10089.8744989475 LBFGS step = 0.000805880 Function value and RMS = -10089.8744989475 0.0001837532 after 4327 LBFGS steps Proposed step size: 0.0002761352 New energy: -10089.8744990202 LBFGS step = 0.000276135 Function value and RMS = -10089.8744990202 0.0000930177 after 4328 LBFGS steps Proposed step size: 0.0003317591 New energy: -10089.8744990313 LBFGS step = 0.000331759 Function value and RMS = -10089.8744990313 0.0001042976 after 4329 LBFGS steps Proposed step size: 0.0002978395 New energy: -10089.8744990556 LBFGS step = 0.000297840 Function value and RMS = -10089.8744990556 0.0001273376 after 4330 LBFGS steps Proposed step size: 0.0005946884 New energy: -10089.8744991440 LBFGS step = 0.000594688 Function value and RMS = -10089.8744991440 0.0002400287 after 4331 LBFGS steps Proposed step size: 0.0000784407 New energy: -10089.8744991841 LBFGS step = 0.000078441 Function value and RMS = -10089.8744991841 0.0001018857 after 4332 LBFGS steps Proposed step size: 0.0000387424 New energy: -10089.8744992455 LBFGS step = 0.000038742 Function value and RMS = -10089.8744992455 0.0000948691 after 4333 LBFGS steps Proposed step size: 0.0001034361 New energy: -10089.8744992716 LBFGS step = 0.000103436 Function value and RMS = -10089.8744992716 0.0001187369 after 4334 LBFGS steps Proposed step size: 0.0005155712 New energy: -10089.8744993294 LBFGS step = 0.000515571 Function value and RMS = -10089.8744993294 0.0002438019 after 4335 LBFGS steps Proposed step size: 0.0002942872 New energy: -10089.8744993759 LBFGS step = 0.000294287 Function value and RMS = -10089.8744993759 0.0001234183 after 4336 LBFGS steps Proposed step size: 0.0004148703 New energy: -10089.8744994346 LBFGS step = 0.000414870 Function value and RMS = -10089.8744994346 0.0000967860 after 4337 LBFGS steps Proposed step size: 0.0003781565 New energy: -10089.8744994225 LBFGS step = 0.000378157 Function value and RMS = -10089.8744994225 0.0001176644 after 4338 LBFGS steps Proposed step size: 0.0005012226 New energy: -10089.8744995184 LBFGS step = 0.000501223 Function value and RMS = -10089.8744995184 0.0001687695 after 4339 LBFGS steps Proposed step size: 0.0006325414 New energy: -10089.8744995454 LBFGS step = 0.000632541 Function value and RMS = -10089.8744995454 0.0001846443 after 4340 LBFGS steps Proposed step size: 0.0001251531 New energy: -10089.8744995799 LBFGS step = 0.000125153 Function value and RMS = -10089.8744995799 0.0000928918 after 4341 LBFGS steps Proposed step size: 0.0001479260 New energy: -10089.8744996302 LBFGS step = 0.000147926 Function value and RMS = -10089.8744996302 0.0001084900 after 4342 LBFGS steps Proposed step size: 0.0001019063 New energy: -10089.8744996954 LBFGS step = 0.000101906 Function value and RMS = -10089.8744996954 0.0001297183 after 4343 LBFGS steps Proposed step size: 0.0005590632 New energy: -10089.8744996404 LBFGS step = 0.000559063 Function value and RMS = -10089.8744996404 0.0003089617 after 4344 LBFGS steps Proposed step size: 0.0002997168 New energy: -10089.8744997848 LBFGS step = 0.000299717 Function value and RMS = -10089.8744997848 0.0001067336 after 4345 LBFGS steps Proposed step size: 0.0002463281 New energy: -10089.8744998323 LBFGS step = 0.000246328 Function value and RMS = -10089.8744998323 0.0000904876 after 4346 LBFGS steps Proposed step size: 0.0004140552 New energy: -10089.8744998500 LBFGS step = 0.000414055 Function value and RMS = -10089.8744998500 0.0001196711 after 4347 LBFGS steps Proposed step size: 0.0004326421 New energy: -10089.8745000018 LBFGS step = 0.000432642 Function value and RMS = -10089.8745000018 0.0001800910 after 4348 LBFGS steps Proposed step size: 0.0004090343 New energy: -10089.8744999086 LBFGS step = 0.000409034 Function value and RMS = -10089.8744999086 0.0001224733 after 4349 LBFGS steps Proposed step size: 0.0000326187 New energy: -10089.8745000344 LBFGS step = 0.000032619 Function value and RMS = -10089.8745000344 0.0000925704 after 4350 LBFGS steps Proposed step size: 0.0000493760 New energy: -10089.8745000269 LBFGS step = 0.000049376 Function value and RMS = -10089.8745000269 0.0001333532 after 4351 LBFGS steps Proposed step size: 0.0001144973 New energy: -10089.8744999999 LBFGS step = 0.000114497 Function value and RMS = -10089.8744999999 0.0001310734 after 4352 LBFGS steps Proposed step size: 0.0003454815 New energy: -10089.8745001033 LBFGS step = 0.000345481 Function value and RMS = -10089.8745001033 0.0001137403 after 4353 LBFGS steps Proposed step size: 0.0006485436 New energy: -10089.8745001536 LBFGS step = 0.000648544 Function value and RMS = -10089.8745001536 0.0001890282 after 4354 LBFGS steps Proposed step size: 0.0003379871 New energy: -10089.8745002551 LBFGS step = 0.000337987 Function value and RMS = -10089.8745002551 0.0001157372 after 4355 LBFGS steps Proposed step size: 0.0001302625 New energy: -10089.8745002570 LBFGS step = 0.000130262 Function value and RMS = -10089.8745002570 0.0001085198 after 4356 LBFGS steps Proposed step size: 0.0002465429 New energy: -10089.8745002821 LBFGS step = 0.000246543 Function value and RMS = -10089.8745002821 0.0001339726 after 4357 LBFGS steps Proposed step size: 0.0003308442 New energy: -10089.8745003259 LBFGS step = 0.000330844 Function value and RMS = -10089.8745003259 0.0002296440 after 4358 LBFGS steps Proposed step size: 0.0000365522 New energy: -10089.8745004144 LBFGS step = 0.000036552 Function value and RMS = -10089.8745004144 0.0001190971 after 4359 LBFGS steps Proposed step size: 0.0001877212 New energy: -10089.8745004935 LBFGS step = 0.000187721 Function value and RMS = -10089.8745004935 0.0000960052 after 4360 LBFGS steps Proposed step size: 0.0002748323 New energy: -10089.8745004423 LBFGS step = 0.000274832 Function value and RMS = -10089.8745004423 0.0001087146 after 4361 LBFGS steps Proposed step size: 0.0005476100 New energy: -10089.8745005317 LBFGS step = 0.000547610 Function value and RMS = -10089.8745005317 0.0001890526 after 4362 LBFGS steps Proposed step size: 0.0006585883 New energy: -10089.8745006053 LBFGS step = 0.000658588 Function value and RMS = -10089.8745006053 0.0001134233 after 4363 LBFGS steps Proposed step size: 0.0000105204 New energy: -10089.8745006314 LBFGS step = 0.000010520 Function value and RMS = -10089.8745006314 0.0000790397 after 4364 LBFGS steps Proposed step size: 0.0000866760 New energy: -10089.8745006463 LBFGS step = 0.000086676 Function value and RMS = -10089.8745006463 0.0001057656 after 4365 LBFGS steps Proposed step size: 0.0002507012 New energy: -10089.8745006602 LBFGS step = 0.000250701 Function value and RMS = -10089.8745006602 0.0001991484 after 4366 LBFGS steps Proposed step size: 0.0001410398 New energy: -10089.8745006993 LBFGS step = 0.000141040 Function value and RMS = -10089.8745006993 0.0001169721 after 4367 LBFGS steps Proposed step size: 0.0004450171 New energy: -10089.8745007580 LBFGS step = 0.000445017 Function value and RMS = -10089.8745007580 0.0000948650 after 4368 LBFGS steps Proposed step size: 0.0002882845 New energy: -10089.8745008269 LBFGS step = 0.000288285 Function value and RMS = -10089.8745008269 0.0001065098 after 4369 LBFGS steps Proposed step size: 0.0007825220 New energy: -10089.8745008782 LBFGS step = 0.000782522 Function value and RMS = -10089.8745008782 0.0003029383 after 4370 LBFGS steps Proposed step size: 0.0003194734 New energy: -10089.8745008819 LBFGS step = 0.000319473 Function value and RMS = -10089.8745008819 0.0001019336 after 4371 LBFGS steps Proposed step size: 0.0000099356 New energy: -10089.8745008698 LBFGS step = 0.000009936 Function value and RMS = -10089.8745008698 0.0000808803 after 4372 LBFGS steps Proposed step size: 0.0001137299 New energy: -10089.8745010197 LBFGS step = 0.000113730 Function value and RMS = -10089.8745010197 0.0001050789 after 4373 LBFGS steps Proposed step size: 0.0003985681 New energy: -10089.8745010551 LBFGS step = 0.000398568 Function value and RMS = -10089.8745010551 0.0002611369 after 4374 LBFGS steps Proposed step size: 0.0001168545 New energy: -10089.8745011203 LBFGS step = 0.000116855 Function value and RMS = -10089.8745011203 0.0001177662 after 4375 LBFGS steps Proposed step size: 0.0002817986 New energy: -10089.8745011073 LBFGS step = 0.000281799 Function value and RMS = -10089.8745011073 0.0000830054 after 4376 LBFGS steps Proposed step size: 0.0003115279 New energy: -10089.8745011240 LBFGS step = 0.000311528 Function value and RMS = -10089.8745011240 0.0001018378 after 4377 LBFGS steps Proposed step size: 0.0004388785 New energy: -10089.8745011901 LBFGS step = 0.000438879 Function value and RMS = -10089.8745011901 0.0001132534 after 4378 LBFGS steps Proposed step size: 0.0009218501 New energy: -10089.8745011091 LBFGS step = 0.000921850 Function value and RMS = -10089.8745011091 0.0005528668 after 4379 LBFGS steps Proposed step size: 0.0001535505 New energy: -10089.8745013215 LBFGS step = 0.000153550 Function value and RMS = -10089.8745013215 0.0001054808 after 4380 LBFGS steps Proposed step size: 0.0000573117 New energy: -10089.8745013168 LBFGS step = 0.000057312 Function value and RMS = -10089.8745013168 0.0000751523 after 4381 LBFGS steps Proposed step size: 0.0001066735 New energy: -10089.8745013792 LBFGS step = 0.000106673 Function value and RMS = -10089.8745013792 0.0000929714 after 4382 LBFGS steps Proposed step size: 0.0002836133 New energy: -10089.8745014053 LBFGS step = 0.000283613 Function value and RMS = -10089.8745014053 0.0001254439 after 4383 LBFGS steps Proposed step size: 0.0007146892 New energy: -10089.8745014928 LBFGS step = 0.000714689 Function value and RMS = -10089.8745014928 0.0002577770 after 4384 LBFGS steps Proposed step size: 0.0000300419 New energy: -10089.8745014248 LBFGS step = 0.000030042 Function value and RMS = -10089.8745014248 0.0000832527 after 4385 LBFGS steps Proposed step size: 0.0000731883 New energy: -10089.8745015515 LBFGS step = 0.000073188 Function value and RMS = -10089.8745015515 0.0000847617 after 4386 LBFGS steps Proposed step size: 0.0002133735 New energy: -10089.8745015869 LBFGS step = 0.000213373 Function value and RMS = -10089.8745015869 0.0001103848 after 4387 LBFGS steps Proposed step size: 0.0004983638 New energy: -10089.8745016018 LBFGS step = 0.000498364 Function value and RMS = -10089.8745016018 0.0003055350 after 4388 LBFGS steps Proposed step size: 0.0001271486 New energy: -10089.8745016837 LBFGS step = 0.000127149 Function value and RMS = -10089.8745016837 0.0001077532 after 4389 LBFGS steps Proposed step size: 0.0001036894 New energy: -10089.8745016521 LBFGS step = 0.000103689 Function value and RMS = -10089.8745016521 0.0000787606 after 4390 LBFGS steps Proposed step size: 0.0002143122 New energy: -10089.8745017285 LBFGS step = 0.000214312 Function value and RMS = -10089.8745017285 0.0000966951 after 4391 LBFGS steps Proposed step size: 0.0003306228 New energy: -10089.8745017629 LBFGS step = 0.000330623 Function value and RMS = -10089.8745017629 0.0001134206 after 4392 LBFGS steps Proposed step size: 0.0008217354 New energy: -10089.8745017517 LBFGS step = 0.000821735 Function value and RMS = -10089.8745017517 0.0003854701 after 4393 LBFGS steps Proposed step size: 0.0001542531 New energy: -10089.8745018449 LBFGS step = 0.000154253 Function value and RMS = -10089.8745018449 0.0000902158 after 4394 LBFGS steps Proposed step size: 0.0000110326 New energy: -10089.8745018588 LBFGS step = 0.000011033 Function value and RMS = -10089.8745018588 0.0000748787 after 4395 LBFGS steps Proposed step size: 0.0001556341 New energy: -10089.8745019259 LBFGS step = 0.000155634 Function value and RMS = -10089.8745019259 0.0001013570 after 4396 LBFGS steps Proposed step size: 0.0003283544 New energy: -10089.8745019650 LBFGS step = 0.000328354 Function value and RMS = -10089.8745019650 0.0001648628 after 4397 LBFGS steps Proposed step size: 0.0004820599 New energy: -10089.8745020507 LBFGS step = 0.000482060 Function value and RMS = -10089.8745020507 0.0001112193 after 4398 LBFGS steps Proposed step size: 0.0002332642 New energy: -10089.8745020106 LBFGS step = 0.000233264 Function value and RMS = -10089.8745020106 0.0000834065 after 4399 LBFGS steps Proposed step size: 0.0004150986 New energy: -10089.8745020553 LBFGS step = 0.000415099 Function value and RMS = -10089.8745020553 0.0001493900 after 4400 LBFGS steps Proposed step size: 0.0001455523 New energy: -10089.8745021774 LBFGS step = 0.000145552 Function value and RMS = -10089.8745021774 0.0001242478 after 4401 LBFGS steps Proposed step size: 0.0001024834 New energy: -10089.8745020870 LBFGS step = 0.000102483 Function value and RMS = -10089.8745020870 0.0001071759 after 4402 LBFGS steps Proposed step size: 0.0003444988 New energy: -10089.8745021801 LBFGS step = 0.000344499 Function value and RMS = -10089.8745021801 0.0001201263 after 4403 LBFGS steps Proposed step size: 0.0003299088 New energy: -10089.8745021364 LBFGS step = 0.000329909 Function value and RMS = -10089.8745021364 0.0002181282 after 4404 LBFGS steps Proposed step size: 0.0000250316 New energy: -10089.8745022072 LBFGS step = 0.000025032 Function value and RMS = -10089.8745022072 0.0001074850 after 4405 LBFGS steps Proposed step size: 0.0001408945 New energy: -10089.8745022519 LBFGS step = 0.000140895 Function value and RMS = -10089.8745022519 0.0000802192 after 4406 LBFGS steps Proposed step size: 0.0002395836 New energy: -10089.8745022556 LBFGS step = 0.000239584 Function value and RMS = -10089.8745022556 0.0001007331 after 4407 LBFGS steps Proposed step size: 0.0003162967 New energy: -10089.8745023524 LBFGS step = 0.000316297 Function value and RMS = -10089.8745023524 0.0001057029 after 4408 LBFGS steps Proposed step size: 0.0008159570 New energy: -10089.8745022323 LBFGS step = 0.000815957 Function value and RMS = -10089.8745022323 0.0005286878 after 4409 LBFGS steps Proposed step size: 0.0002188991 New energy: -10089.8745023562 LBFGS step = 0.000218899 Function value and RMS = -10089.8745023562 0.0000912118 after 4410 LBFGS steps Proposed step size: 0.0000133047 New energy: -10089.8745024335 LBFGS step = 0.000013305 Function value and RMS = -10089.8745024335 0.0000689728 after 4411 LBFGS steps Proposed step size: 0.0001312953 New energy: -10089.8745024325 LBFGS step = 0.000131295 Function value and RMS = -10089.8745024325 0.0000839528 after 4412 LBFGS steps Proposed step size: 0.0002801665 New energy: -10089.8745025545 LBFGS step = 0.000280167 Function value and RMS = -10089.8745025545 0.0001142761 after 4413 LBFGS steps Proposed step size: 0.0006132827 New energy: -10089.8745024847 LBFGS step = 0.000613283 Function value and RMS = -10089.8745024847 0.0002357210 after 4414 LBFGS steps Proposed step size: 0.0000162391 New energy: -10089.8745025890 LBFGS step = 0.000016239 Function value and RMS = -10089.8745025890 0.0000750727 after 4415 LBFGS steps Proposed step size: 0.0000297127 New energy: -10089.8745026095 LBFGS step = 0.000029713 Function value and RMS = -10089.8745026095 0.0000737334 after 4416 LBFGS steps Proposed step size: 0.0001545043 New energy: -10089.8745026393 LBFGS step = 0.000154504 Function value and RMS = -10089.8745026393 0.0001000024 after 4417 LBFGS steps Proposed step size: 0.0003870342 New energy: -10089.8745026067 LBFGS step = 0.000387034 Function value and RMS = -10089.8745026067 0.0002511865 after 4418 LBFGS steps Proposed step size: 0.0000973157 New energy: -10089.8745027110 LBFGS step = 0.000097316 Function value and RMS = -10089.8745027110 0.0000941138 after 4419 LBFGS steps Proposed step size: 0.0001009046 New energy: -10089.8745027082 LBFGS step = 0.000100905 Function value and RMS = -10089.8745027082 0.0000718063 after 4420 LBFGS steps Proposed step size: 0.0001836144 New energy: -10089.8745027082 LBFGS step = 0.000183614 Function value and RMS = -10089.8745027082 0.0000884139 after 4421 LBFGS steps Proposed step size: 0.0002903279 New energy: -10089.8745028209 LBFGS step = 0.000290328 Function value and RMS = -10089.8745028209 0.0001146194 after 4422 LBFGS steps Proposed step size: 0.0005264927 New energy: -10089.8745028097 LBFGS step = 0.000526493 Function value and RMS = -10089.8745028097 0.0002378185 after 4423 LBFGS steps Proposed step size: 0.0000479301 New energy: -10089.8745028237 LBFGS step = 0.000047930 Function value and RMS = -10089.8745028237 0.0000789664 after 4424 LBFGS steps Proposed step size: 0.0000218817 New energy: -10089.8745028730 LBFGS step = 0.000021882 Function value and RMS = -10089.8745028730 0.0000745211 after 4425 LBFGS steps Proposed step size: 0.0000791551 New energy: -10089.8745028861 LBFGS step = 0.000079155 Function value and RMS = -10089.8745028861 0.0000969442 after 4426 LBFGS steps Proposed step size: 0.0002321875 New energy: -10089.8745029708 LBFGS step = 0.000232187 Function value and RMS = -10089.8745029708 0.0001494798 after 4427 LBFGS steps Proposed step size: 0.0004100313 New energy: -10089.8745029997 LBFGS step = 0.000410031 Function value and RMS = -10089.8745029997 0.0001158613 after 4428 LBFGS steps Proposed step size: 0.0001569575 New energy: -10089.8745029960 LBFGS step = 0.000156957 Function value and RMS = -10089.8745029960 0.0000763003 after 4429 LBFGS steps Proposed step size: 0.0002854232 New energy: -10089.8745030947 LBFGS step = 0.000285423 Function value and RMS = -10089.8745030947 0.0001051189 after 4430 LBFGS steps Proposed step size: 0.0001901876 New energy: -10089.8745030668 LBFGS step = 0.000190188 Function value and RMS = -10089.8745030668 0.0001295476 after 4431 LBFGS steps Proposed step size: 0.0001824177 New energy: -10089.8745031143 LBFGS step = 0.000182418 Function value and RMS = -10089.8745031143 0.0001050957 after 4432 LBFGS steps Proposed step size: 0.0004031405 New energy: -10089.8745030975 LBFGS step = 0.000403140 Function value and RMS = -10089.8745030975 0.0002022495 after 4433 LBFGS steps Proposed step size: 0.0001557278 New energy: -10089.8745031590 LBFGS step = 0.000155728 Function value and RMS = -10089.8745031590 0.0001065024 after 4434 LBFGS steps Proposed step size: 0.0000214880 New energy: -10089.8745031850 LBFGS step = 0.000021488 Function value and RMS = -10089.8745031850 0.0000929534 after 4435 LBFGS steps Proposed step size: 0.0003289570 New energy: -10089.8745032912 LBFGS step = 0.000328957 Function value and RMS = -10089.8745032912 0.0001399290 after 4436 LBFGS steps Proposed step size: 0.0004667073 New energy: -10089.8745033173 LBFGS step = 0.000466707 Function value and RMS = -10089.8745033173 0.0002124311 after 4437 LBFGS steps Proposed step size: 0.0000141865 New energy: -10089.8745033201 LBFGS step = 0.000014186 Function value and RMS = -10089.8745033201 0.0001020156 after 4438 LBFGS steps Proposed step size: 0.0001794621 New energy: -10089.8745033145 LBFGS step = 0.000179462 Function value and RMS = -10089.8745033145 0.0000792325 after 4439 LBFGS steps Proposed step size: 0.0003032501 New energy: -10089.8745033517 LBFGS step = 0.000303250 Function value and RMS = -10089.8745033517 0.0001064442 after 4440 LBFGS steps Proposed step size: 0.0004129179 New energy: -10089.8745033918 LBFGS step = 0.000412918 Function value and RMS = -10089.8745033918 0.0001209113 after 4441 LBFGS steps Proposed step size: 0.0010885676 New energy: -10089.8745032949 LBFGS step = 0.001088568 Function value and RMS = -10089.8745032949 0.0004750810 after 4442 LBFGS steps Proposed step size: 0.0003846758 New energy: -10089.8745034812 LBFGS step = 0.000384676 Function value and RMS = -10089.8745034812 0.0000833849 after 4443 LBFGS steps Proposed step size: 0.0000252439 New energy: -10089.8745035445 LBFGS step = 0.000025244 Function value and RMS = -10089.8745035445 0.0000696931 after 4444 LBFGS steps Proposed step size: 0.0001645767 New energy: -10089.8745035725 LBFGS step = 0.000164577 Function value and RMS = -10089.8745035725 0.0000929060 after 4445 LBFGS steps Proposed step size: 0.0003373642 New energy: -10089.8745035743 LBFGS step = 0.000337364 Function value and RMS = -10089.8745035743 0.0001567101 after 4446 LBFGS steps Proposed step size: 0.0005624426 New energy: -10089.8745036824 LBFGS step = 0.000562443 Function value and RMS = -10089.8745036824 0.0001076836 after 4447 LBFGS steps Proposed step size: 0.0002582255 New energy: -10089.8745037112 LBFGS step = 0.000258225 Function value and RMS = -10089.8745037112 0.0000811486 after 4448 LBFGS steps Proposed step size: 0.0004622238 New energy: -10089.8745037159 LBFGS step = 0.000462224 Function value and RMS = -10089.8745037159 0.0001417648 after 4449 LBFGS steps Proposed step size: 0.0003095673 New energy: -10089.8745038342 LBFGS step = 0.000309567 Function value and RMS = -10089.8745038342 0.0001667039 after 4450 LBFGS steps Proposed step size: 0.0000853090 New energy: -10089.8745037634 LBFGS step = 0.000085309 Function value and RMS = -10089.8745037634 0.0001173947 after 4451 LBFGS steps Proposed step size: 0.0003126162 New energy: -10089.8745038686 LBFGS step = 0.000312616 Function value and RMS = -10089.8745038686 0.0001099646 after 4452 LBFGS steps Proposed step size: 0.0002249869 New energy: -10089.8745039776 LBFGS step = 0.000224987 Function value and RMS = -10089.8745039776 0.0001439216 after 4453 LBFGS steps Proposed step size: 0.0001991965 New energy: -10089.8745039068 LBFGS step = 0.000199197 Function value and RMS = -10089.8745039068 0.0001274250 after 4454 LBFGS steps Proposed step size: 0.0010137740 New energy: -10089.8745038863 LBFGS step = 0.001013774 Function value and RMS = -10089.8745038863 0.0003262256 after 4455 LBFGS steps Proposed step size: 0.0001650600 New energy: -10089.8745040838 LBFGS step = 0.000165060 Function value and RMS = -10089.8745040838 0.0001156963 after 4456 LBFGS steps Proposed step size: 0.0001081620 New energy: -10089.8745041005 LBFGS step = 0.000108162 Function value and RMS = -10089.8745041005 0.0000866252 after 4457 LBFGS steps Proposed step size: 0.0001364284 New energy: -10089.8745041918 LBFGS step = 0.000136428 Function value and RMS = -10089.8745041918 0.0000963531 after 4458 LBFGS steps Proposed step size: 0.0005939969 New energy: -10089.8745041518 LBFGS step = 0.000593997 Function value and RMS = -10089.8745041518 0.0002763881 after 4459 LBFGS steps Proposed step size: 0.0001033555 New energy: -10089.8745042495 LBFGS step = 0.000103356 Function value and RMS = -10089.8745042495 0.0001063338 after 4460 LBFGS steps Proposed step size: 0.0002477364 New energy: -10089.8745042589 LBFGS step = 0.000247736 Function value and RMS = -10089.8745042589 0.0000818491 after 4461 LBFGS steps Proposed step size: 0.0004431132 New energy: -10089.8745041927 LBFGS step = 0.000443113 Function value and RMS = -10089.8745041927 0.0001123487 after 4462 LBFGS steps Proposed step size: 0.0004381675 New energy: -10089.8745043315 LBFGS step = 0.000438168 Function value and RMS = -10089.8745043315 0.0001283372 after 4463 LBFGS steps Proposed step size: 0.0009201344 New energy: -10089.8745043539 LBFGS step = 0.000920134 Function value and RMS = -10089.8745043539 0.0004954822 after 4464 LBFGS steps Proposed step size: 0.0002785449 New energy: -10089.8745043809 LBFGS step = 0.000278545 Function value and RMS = -10089.8745043809 0.0001096418 after 4465 LBFGS steps Proposed step size: 0.0000805518 New energy: -10089.8745044414 LBFGS step = 0.000080552 Function value and RMS = -10089.8745044414 0.0000761754 after 4466 LBFGS steps Proposed step size: 0.0000633593 New energy: -10089.8745045308 LBFGS step = 0.000063359 Function value and RMS = -10089.8745045308 0.0001053569 after 4467 LBFGS steps Proposed step size: 0.0003369273 New energy: -10089.8745045336 LBFGS step = 0.000336927 Function value and RMS = -10089.8745045336 0.0001182811 after 4468 LBFGS steps Proposed step size: 0.0010612654 New energy: -10089.8745044870 LBFGS step = 0.001061265 Function value and RMS = -10089.8745044870 0.0005421719 after 4469 LBFGS steps Proposed step size: 0.0000377312 New energy: -10089.8745047273 LBFGS step = 0.000037731 Function value and RMS = -10089.8745047273 0.0001005095 after 4470 LBFGS steps Proposed step size: 0.0001170318 New energy: -10089.8745046761 LBFGS step = 0.000117032 Function value and RMS = -10089.8745046761 0.0000781045 after 4471 LBFGS steps Proposed step size: 0.0004424749 New energy: -10089.8745047674 LBFGS step = 0.000442475 Function value and RMS = -10089.8745047674 0.0001061966 after 4472 LBFGS steps Proposed step size: 0.0004181436 New energy: -10089.8745047590 LBFGS step = 0.000418144 Function value and RMS = -10089.8745047590 0.0001518524 after 4473 LBFGS steps Proposed step size: 0.0008234845 New energy: -10089.8745048158 LBFGS step = 0.000823485 Function value and RMS = -10089.8745048158 0.0001701294 after 4474 LBFGS steps Proposed step size: 0.0000254049 New energy: -10089.8745049387 LBFGS step = 0.000025405 Function value and RMS = -10089.8745049387 0.0000892599 after 4475 LBFGS steps Proposed step size: 0.0000212086 New energy: -10089.8745048251 LBFGS step = 0.000021209 Function value and RMS = -10089.8745048251 0.0001105876 after 4476 LBFGS steps Proposed step size: 0.0002537601 New energy: -10089.8745049071 LBFGS step = 0.000253760 Function value and RMS = -10089.8745049071 0.0001400712 after 4477 LBFGS steps Proposed step size: 0.0007449188 New energy: -10089.8745049704 LBFGS step = 0.000744919 Function value and RMS = -10089.8745049704 0.0002307926 after 4478 LBFGS steps Proposed step size: 0.0002419903 New energy: -10089.8745050626 LBFGS step = 0.000241990 Function value and RMS = -10089.8745050626 0.0000922626 after 4479 LBFGS steps Proposed step size: 0.0002412541 New energy: -10089.8745051017 LBFGS step = 0.000241254 Function value and RMS = -10089.8745051017 0.0000968299 after 4480 LBFGS steps Proposed step size: 0.0003137876 New energy: -10089.8745050672 LBFGS step = 0.000313788 Function value and RMS = -10089.8745050672 0.0001171546 after 4481 LBFGS steps Proposed step size: 0.0006082846 New energy: -10089.8745051501 LBFGS step = 0.000608285 Function value and RMS = -10089.8745051501 0.0002293308 after 4482 LBFGS steps Proposed step size: 0.0003796232 New energy: -10089.8745051548 LBFGS step = 0.000379623 Function value and RMS = -10089.8745051548 0.0001060916 after 4483 LBFGS steps Proposed step size: 0.0000179995 New energy: -10089.8745051948 LBFGS step = 0.000017999 Function value and RMS = -10089.8745051948 0.0000813841 after 4484 LBFGS steps Proposed step size: 0.0000928235 New energy: -10089.8745052991 LBFGS step = 0.000092823 Function value and RMS = -10089.8745052991 0.0001188382 after 4485 LBFGS steps Proposed step size: 0.0002560619 New energy: -10089.8745052563 LBFGS step = 0.000256062 Function value and RMS = -10089.8745052563 0.0001724590 after 4486 LBFGS steps Proposed step size: 0.0002127185 New energy: -10089.8745053625 LBFGS step = 0.000212719 Function value and RMS = -10089.8745053625 0.0001142709 after 4487 LBFGS steps Proposed step size: 0.0005450419 New energy: -10089.8745053820 LBFGS step = 0.000545042 Function value and RMS = -10089.8745053820 0.0000900852 after 4488 LBFGS steps Proposed step size: 0.0002585074 New energy: -10089.8745054621 LBFGS step = 0.000258507 Function value and RMS = -10089.8745054621 0.0001252803 after 4489 LBFGS steps Proposed step size: 0.0003823359 New energy: -10089.8745054584 LBFGS step = 0.000382336 Function value and RMS = -10089.8745054584 0.0001241004 after 4490 LBFGS steps Proposed step size: 0.0006162914 New energy: -10089.8745055022 LBFGS step = 0.000616291 Function value and RMS = -10089.8745055022 0.0002555385 after 4491 LBFGS steps Proposed step size: 0.0001992366 New energy: -10089.8745055646 LBFGS step = 0.000199237 Function value and RMS = -10089.8745055646 0.0000967878 after 4492 LBFGS steps Proposed step size: 0.0000129588 New energy: -10089.8745056223 LBFGS step = 0.000012959 Function value and RMS = -10089.8745056223 0.0000852400 after 4493 LBFGS steps Proposed step size: 0.0001707234 New energy: -10089.8745055851 LBFGS step = 0.000170723 Function value and RMS = -10089.8745055851 0.0001155645 after 4494 LBFGS steps Proposed step size: 0.0005764353 New energy: -10089.8745057061 LBFGS step = 0.000576435 Function value and RMS = -10089.8745057061 0.0002699577 after 4495 LBFGS steps Proposed step size: 0.0001553487 New energy: -10089.8745057145 LBFGS step = 0.000155349 Function value and RMS = -10089.8745057145 0.0001097123 after 4496 LBFGS steps Proposed step size: 0.0003203668 New energy: -10089.8745057480 LBFGS step = 0.000320367 Function value and RMS = -10089.8745057480 0.0000828149 after 4497 LBFGS steps Proposed step size: 0.0003927471 New energy: -10089.8745058663 LBFGS step = 0.000392747 Function value and RMS = -10089.8745058663 0.0001043791 after 4498 LBFGS steps Proposed step size: 0.0004906312 New energy: -10089.8745058496 LBFGS step = 0.000490631 Function value and RMS = -10089.8745058496 0.0001188226 after 4499 LBFGS steps Proposed step size: 0.0012026602 New energy: -10089.8745057452 LBFGS step = 0.001202660 Function value and RMS = -10089.8745057452 0.0005743661 after 4500 LBFGS steps Proposed step size: 0.0004847990 New energy: -10089.8745059427 LBFGS step = 0.000484799 Function value and RMS = -10089.8745059427 0.0000973030 after 4501 LBFGS steps Proposed step size: 0.0000633664 New energy: -10089.8745059622 LBFGS step = 0.000063366 Function value and RMS = -10089.8745059622 0.0000781485 after 4502 LBFGS steps Proposed step size: 0.0001343722 New energy: -10089.8745059809 LBFGS step = 0.000134372 Function value and RMS = -10089.8745059809 0.0001047255 after 4503 LBFGS steps Proposed step size: 0.0004017174 New energy: -10089.8745060712 LBFGS step = 0.000401717 Function value and RMS = -10089.8745060712 0.0001459920 after 4504 LBFGS steps Proposed step size: 0.0009558917 New energy: -10089.8745061457 LBFGS step = 0.000955892 Function value and RMS = -10089.8745061457 0.0001932692 after 4505 LBFGS steps Proposed step size: 0.0001484362 New energy: -10089.8745061681 LBFGS step = 0.000148436 Function value and RMS = -10089.8745061681 0.0000920888 after 4506 LBFGS steps Proposed step size: 0.0001722157 New energy: -10089.8745062668 LBFGS step = 0.000172216 Function value and RMS = -10089.8745062668 0.0001018264 after 4507 LBFGS steps Proposed step size: 0.0002733259 New energy: -10089.8745062035 LBFGS step = 0.000273326 Function value and RMS = -10089.8745062035 0.0001261318 after 4508 LBFGS steps Proposed step size: 0.0006342757 New energy: -10089.8745062640 LBFGS step = 0.000634276 Function value and RMS = -10089.8745062640 0.0003166076 after 4509 LBFGS steps Proposed step size: 0.0001413379 New energy: -10089.8745063860 LBFGS step = 0.000141338 Function value and RMS = -10089.8745063860 0.0001155819 after 4510 LBFGS steps Proposed step size: 0.0000936163 New energy: -10089.8745063609 LBFGS step = 0.000093616 Function value and RMS = -10089.8745063609 0.0000933511 after 4511 LBFGS steps Proposed step size: 0.0002314281 New energy: -10089.8745064260 LBFGS step = 0.000231428 Function value and RMS = -10089.8745064260 0.0001200063 after 4512 LBFGS steps Proposed step size: 0.0005214506 New energy: -10089.8745064950 LBFGS step = 0.000521451 Function value and RMS = -10089.8745064950 0.0001786755 after 4513 LBFGS steps Proposed step size: 0.0008123533 New energy: -10089.8745065453 LBFGS step = 0.000812353 Function value and RMS = -10089.8745065453 0.0001712040 after 4514 LBFGS steps Proposed step size: 0.0001999085 New energy: -10089.8745066570 LBFGS step = 0.000199909 Function value and RMS = -10089.8745066570 0.0001040600 after 4515 LBFGS steps Proposed step size: 0.0002574140 New energy: -10089.8745066328 LBFGS step = 0.000257414 Function value and RMS = -10089.8745066328 0.0001263009 after 4516 LBFGS steps Proposed step size: 0.0002618692 New energy: -10089.8745066617 LBFGS step = 0.000261869 Function value and RMS = -10089.8745066617 0.0001604595 after 4517 LBFGS steps Proposed step size: 0.0005592723 New energy: -10089.8745067306 LBFGS step = 0.000559272 Function value and RMS = -10089.8745067306 0.0001368947 after 4518 LBFGS steps Proposed step size: 0.0005479565 New energy: -10089.8745068321 LBFGS step = 0.000547957 Function value and RMS = -10089.8745068321 0.0001832479 after 4519 LBFGS steps Proposed step size: 0.0002375241 New energy: -10089.8745069187 LBFGS step = 0.000237524 Function value and RMS = -10089.8745069187 0.0001162565 after 4520 LBFGS steps Proposed step size: 0.0002106366 New energy: -10089.8745069467 LBFGS step = 0.000210637 Function value and RMS = -10089.8745069467 0.0001171729 after 4521 LBFGS steps Proposed step size: 0.0004081241 New energy: -10089.8745070053 LBFGS step = 0.000408124 Function value and RMS = -10089.8745070053 0.0001627463 after 4522 LBFGS steps Proposed step size: 0.0005367249 New energy: -10089.8745070072 LBFGS step = 0.000536725 Function value and RMS = -10089.8745070072 0.0001403947 after 4523 LBFGS steps Proposed step size: 0.0002336982 New energy: -10089.8745070789 LBFGS step = 0.000233698 Function value and RMS = -10089.8745070789 0.0001015723 after 4524 LBFGS steps Proposed step size: 0.0003750391 New energy: -10089.8745071068 LBFGS step = 0.000375039 Function value and RMS = -10089.8745071068 0.0001218625 after 4525 LBFGS steps Proposed step size: 0.0003577055 New energy: -10089.8745071869 LBFGS step = 0.000357706 Function value and RMS = -10089.8745071869 0.0001502857 after 4526 LBFGS steps Proposed step size: 0.0004028079 New energy: -10089.8745072847 LBFGS step = 0.000402808 Function value and RMS = -10089.8745072847 0.0001246949 after 4527 LBFGS steps Proposed step size: 0.0006309233 New energy: -10089.8745073527 LBFGS step = 0.000630923 Function value and RMS = -10089.8745073527 0.0001851301 after 4528 LBFGS steps Proposed step size: 0.0001226839 New energy: -10089.8745073033 LBFGS step = 0.000122684 Function value and RMS = -10089.8745073033 0.0001160440 after 4529 LBFGS steps Proposed step size: 0.0001063744 New energy: -10089.8745073900 LBFGS step = 0.000106374 Function value and RMS = -10089.8745073900 0.0001189711 after 4530 LBFGS steps Proposed step size: 0.0003513402 New energy: -10089.8745074058 LBFGS step = 0.000351340 Function value and RMS = -10089.8745074058 0.0001336091 after 4531 LBFGS steps Proposed step size: 0.0006600639 New energy: -10089.8745074896 LBFGS step = 0.000660064 Function value and RMS = -10089.8745074896 0.0003296564 after 4532 LBFGS steps Proposed step size: 0.0000220207 New energy: -10089.8745075166 LBFGS step = 0.000022021 Function value and RMS = -10089.8745075166 0.0001126901 after 4533 LBFGS steps Proposed step size: 0.0001260278 New energy: -10089.8745075706 LBFGS step = 0.000126028 Function value and RMS = -10089.8745075706 0.0000850852 after 4534 LBFGS steps Proposed step size: 0.0003411323 New energy: -10089.8745075855 LBFGS step = 0.000341132 Function value and RMS = -10089.8745075855 0.0001187923 after 4535 LBFGS steps Proposed step size: 0.0003985179 New energy: -10089.8745076442 LBFGS step = 0.000398518 Function value and RMS = -10089.8745076442 0.0001314610 after 4536 LBFGS steps Proposed step size: 0.0011308397 New energy: -10089.8745076545 LBFGS step = 0.001130840 Function value and RMS = -10089.8745076545 0.0004844169 after 4537 LBFGS steps Proposed step size: 0.0002546155 New energy: -10089.8745078007 LBFGS step = 0.000254616 Function value and RMS = -10089.8745078007 0.0001046487 after 4538 LBFGS steps Proposed step size: 0.0000225205 New energy: -10089.8745078184 LBFGS step = 0.000022520 Function value and RMS = -10089.8745078184 0.0000814692 after 4539 LBFGS steps Proposed step size: 0.0002072957 New energy: -10089.8745077997 LBFGS step = 0.000207296 Function value and RMS = -10089.8745077997 0.0001096535 after 4540 LBFGS steps Proposed step size: 0.0003772245 New energy: -10089.8745078966 LBFGS step = 0.000377224 Function value and RMS = -10089.8745078966 0.0001514462 after 4541 LBFGS steps Proposed step size: 0.0009044380 New energy: -10089.8745079907 LBFGS step = 0.000904438 Function value and RMS = -10089.8745079907 0.0001813885 after 4542 LBFGS steps Proposed step size: 0.0001515803 New energy: -10089.8745080130 LBFGS step = 0.000151580 Function value and RMS = -10089.8745080130 0.0000969119 after 4543 LBFGS steps Proposed step size: 0.0001711869 New energy: -10089.8745079841 LBFGS step = 0.000171187 Function value and RMS = -10089.8745079841 0.0001147990 after 4544 LBFGS steps Proposed step size: 0.0002841115 New energy: -10089.8745080680 LBFGS step = 0.000284112 Function value and RMS = -10089.8745080680 0.0001403702 after 4545 LBFGS steps Proposed step size: 0.0007333349 New energy: -10089.8745081378 LBFGS step = 0.000733335 Function value and RMS = -10089.8745081378 0.0002715895 after 4546 LBFGS steps Proposed step size: 0.0001135659 New energy: -10089.8745082226 LBFGS step = 0.000113566 Function value and RMS = -10089.8745082226 0.0001031089 after 4547 LBFGS steps Proposed step size: 0.0001175360 New energy: -10089.8745082561 LBFGS step = 0.000117536 Function value and RMS = -10089.8745082561 0.0001004521 after 4548 LBFGS steps Proposed step size: 0.0002679870 New energy: -10089.8745082589 LBFGS step = 0.000267987 Function value and RMS = -10089.8745082589 0.0001249833 after 4549 LBFGS steps Proposed step size: 0.0006381134 New energy: -10089.8745083958 LBFGS step = 0.000638113 Function value and RMS = -10089.8745083958 0.0002430338 after 4550 LBFGS steps Proposed step size: 0.0004873585 New energy: -10089.8745083865 LBFGS step = 0.000487358 Function value and RMS = -10089.8745083865 0.0001214027 after 4551 LBFGS steps Proposed step size: 0.0001959676 New energy: -10089.8745084396 LBFGS step = 0.000195968 Function value and RMS = -10089.8745084396 0.0000902237 after 4552 LBFGS steps Proposed step size: 0.0002840822 New energy: -10089.8745084088 LBFGS step = 0.000284082 Function value and RMS = -10089.8745084088 0.0001317789 after 4553 LBFGS steps Proposed step size: 0.0003048847 New energy: -10089.8745085374 LBFGS step = 0.000304885 Function value and RMS = -10089.8745085374 0.0001596162 after 4554 LBFGS steps Proposed step size: 0.0001940212 New energy: -10089.8745085020 LBFGS step = 0.000194021 Function value and RMS = -10089.8745085020 0.0001157080 after 4555 LBFGS steps Proposed step size: 0.0004638749 New energy: -10089.8745086165 LBFGS step = 0.000463875 Function value and RMS = -10089.8745086165 0.0001295230 after 4556 LBFGS steps Proposed step size: 0.0002849140 New energy: -10089.8745086668 LBFGS step = 0.000284914 Function value and RMS = -10089.8745086668 0.0001721718 after 4557 LBFGS steps Proposed step size: 0.0000563556 New energy: -10089.8745086966 LBFGS step = 0.000056356 Function value and RMS = -10089.8745086966 0.0001149123 after 4558 LBFGS steps Proposed step size: 0.0003281389 New energy: -10089.8745088121 LBFGS step = 0.000328139 Function value and RMS = -10089.8745088121 0.0000960764 after 4559 LBFGS steps Proposed step size: 0.0002376953 New energy: -10089.8745087832 LBFGS step = 0.000237695 Function value and RMS = -10089.8745087832 0.0001064051 after 4560 LBFGS steps Proposed step size: 0.0008211943 New energy: -10089.8745087478 LBFGS step = 0.000821194 Function value and RMS = -10089.8745087478 0.0003848451 after 4561 LBFGS steps Proposed step size: 0.0000856376 New energy: -10089.8745089266 LBFGS step = 0.000085638 Function value and RMS = -10089.8745089266 0.0001007236 after 4562 LBFGS steps Proposed step size: 0.0000165505 New energy: -10089.8745088633 LBFGS step = 0.000016550 Function value and RMS = -10089.8745088633 0.0000808208 after 4563 LBFGS steps Proposed step size: 0.0002085059 New energy: -10089.8745089732 LBFGS step = 0.000208506 Function value and RMS = -10089.8745089732 0.0001047941 after 4564 LBFGS steps Proposed step size: 0.0003980698 New energy: -10089.8745090356 LBFGS step = 0.000398070 Function value and RMS = -10089.8745090356 0.0001926422 after 4565 LBFGS steps Proposed step size: 0.0004316782 New energy: -10089.8745090328 LBFGS step = 0.000431678 Function value and RMS = -10089.8745090328 0.0001129206 after 4566 LBFGS steps Proposed step size: 0.0003133773 New energy: -10089.8745091446 LBFGS step = 0.000313377 Function value and RMS = -10089.8745091446 0.0000883956 after 4567 LBFGS steps Proposed step size: 0.0004468296 New energy: -10089.8745091474 LBFGS step = 0.000446830 Function value and RMS = -10089.8745091474 0.0001540608 after 4568 LBFGS steps Proposed step size: 0.0003258437 New energy: -10089.8745092032 LBFGS step = 0.000325844 Function value and RMS = -10089.8745092032 0.0001456437 after 4569 LBFGS steps Proposed step size: 0.0001017877 New energy: -10089.8745092126 LBFGS step = 0.000101788 Function value and RMS = -10089.8745092126 0.0001082552 after 4570 LBFGS steps Proposed step size: 0.0003530136 New energy: -10089.8745092638 LBFGS step = 0.000353014 Function value and RMS = -10089.8745092638 0.0001539872 after 4571 LBFGS steps Proposed step size: 0.0002445728 New energy: -10089.8745093616 LBFGS step = 0.000244573 Function value and RMS = -10089.8745093616 0.0001541065 after 4572 LBFGS steps Proposed step size: 0.0001115939 New energy: -10089.8745093364 LBFGS step = 0.000111594 Function value and RMS = -10089.8745093364 0.0001150885 after 4573 LBFGS steps Proposed step size: 0.0005936439 New energy: -10089.8745093932 LBFGS step = 0.000593644 Function value and RMS = -10089.8745093932 0.0001071930 after 4574 LBFGS steps Proposed step size: 0.0002598336 New energy: -10089.8745093904 LBFGS step = 0.000259834 Function value and RMS = -10089.8745093904 0.0001780978 after 4575 LBFGS steps Proposed step size: 0.0000755988 New energy: -10089.8745094752 LBFGS step = 0.000075599 Function value and RMS = -10089.8745094752 0.0001172844 after 4576 LBFGS steps Proposed step size: 0.0002904359 New energy: -10089.8745095152 LBFGS step = 0.000290436 Function value and RMS = -10089.8745095152 0.0000859343 after 4577 LBFGS steps Proposed step size: 0.0001713661 New energy: -10089.8745094929 LBFGS step = 0.000171366 Function value and RMS = -10089.8745094929 0.0000918596 after 4578 LBFGS steps Proposed step size: 0.0006472866 New energy: -10089.8745096056 LBFGS step = 0.000647287 Function value and RMS = -10089.8745096056 0.0003381055 after 4579 LBFGS steps Proposed step size: 0.0001803337 New energy: -10089.8745097565 LBFGS step = 0.000180334 Function value and RMS = -10089.8745097565 0.0000917562 after 4580 LBFGS steps Proposed step size: 0.0000290120 New energy: -10089.8745096745 LBFGS step = 0.000029012 Function value and RMS = -10089.8745096745 0.0000713948 after 4581 LBFGS steps Proposed step size: 0.0001833459 New energy: -10089.8745096698 LBFGS step = 0.000183346 Function value and RMS = -10089.8745096698 0.0000895057 after 4582 LBFGS steps Proposed step size: 0.0003268950 New energy: -10089.8745097071 LBFGS step = 0.000326895 Function value and RMS = -10089.8745097071 0.0001604505 after 4583 LBFGS steps Proposed step size: 0.0005368601 New energy: -10089.8745097835 LBFGS step = 0.000536860 Function value and RMS = -10089.8745097835 0.0001187289 after 4584 LBFGS steps Proposed step size: 0.0002243903 New energy: -10089.8745098133 LBFGS step = 0.000224390 Function value and RMS = -10089.8745098133 0.0000863036 after 4585 LBFGS steps Proposed step size: 0.0002753797 New energy: -10089.8745099492 LBFGS step = 0.000275380 Function value and RMS = -10089.8745099492 0.0001086701 after 4586 LBFGS steps Proposed step size: 0.0002359587 New energy: -10089.8745099977 LBFGS step = 0.000235959 Function value and RMS = -10089.8745099977 0.0001357920 after 4587 LBFGS steps Proposed step size: 0.0003670050 New energy: -10089.8745099884 LBFGS step = 0.000367005 Function value and RMS = -10089.8745099884 0.0001160231 after 4588 LBFGS steps Proposed step size: 0.0006115648 New energy: -10089.8745099893 LBFGS step = 0.000611565 Function value and RMS = -10089.8745099893 0.0002251197 after 4589 LBFGS steps Proposed step size: 0.0000340582 New energy: -10089.8745100526 LBFGS step = 0.000034058 Function value and RMS = -10089.8745100526 0.0001007433 after 4590 LBFGS steps Proposed step size: 0.0000500373 New energy: -10089.8745100386 LBFGS step = 0.000050037 Function value and RMS = -10089.8745100386 0.0000956864 after 4591 LBFGS steps Proposed step size: 0.0002735618 New energy: -10089.8745101579 LBFGS step = 0.000273562 Function value and RMS = -10089.8745101579 0.0001195656 after 4592 LBFGS steps Proposed step size: 0.0005078594 New energy: -10089.8745101625 LBFGS step = 0.000507859 Function value and RMS = -10089.8745101625 0.0002276668 after 4593 LBFGS steps Proposed step size: 0.0003823188 New energy: -10089.8745102761 LBFGS step = 0.000382319 Function value and RMS = -10089.8745102761 0.0001106456 after 4594 LBFGS steps Proposed step size: 0.0003054343 New energy: -10089.8745103404 LBFGS step = 0.000305434 Function value and RMS = -10089.8745103404 0.0000837132 after 4595 LBFGS steps Proposed step size: 0.0003033338 New energy: -10089.8745103469 LBFGS step = 0.000303334 Function value and RMS = -10089.8745103469 0.0001089929 after 4596 LBFGS steps Proposed step size: 0.0004322623 New energy: -10089.8745103795 LBFGS step = 0.000432262 Function value and RMS = -10089.8745103795 0.0001837095 after 4597 LBFGS steps Proposed step size: 0.0001993710 New energy: -10089.8745104233 LBFGS step = 0.000199371 Function value and RMS = -10089.8745104233 0.0001043143 after 4598 LBFGS steps Proposed step size: 0.0001469375 New energy: -10089.8745103804 LBFGS step = 0.000146938 Function value and RMS = -10089.8745103804 0.0000877723 after 4599 LBFGS steps Proposed step size: 0.0002106898 New energy: -10089.8745105099 LBFGS step = 0.000210690 Function value and RMS = -10089.8745105099 0.0001240131 after 4600 LBFGS steps Proposed step size: 0.0003796898 New energy: -10089.8745105043 LBFGS step = 0.000379690 Function value and RMS = -10089.8745105043 0.0001436409 after 4601 LBFGS steps Proposed step size: 0.0003408048 New energy: -10089.8745105192 LBFGS step = 0.000340805 Function value and RMS = -10089.8745105192 0.0001047419 after 4602 LBFGS steps Proposed step size: 0.0005232339 New energy: -10089.8745105965 LBFGS step = 0.000523234 Function value and RMS = -10089.8745105965 0.0001230829 after 4603 LBFGS steps Proposed step size: 0.0002863821 New energy: -10089.8745105872 LBFGS step = 0.000286382 Function value and RMS = -10089.8745105872 0.0001347550 after 4604 LBFGS steps Proposed step size: 0.0001529595 New energy: -10089.8745106691 LBFGS step = 0.000152959 Function value and RMS = -10089.8745106691 0.0001146592 after 4605 LBFGS steps Proposed step size: 0.0004825440 New energy: -10089.8745107409 LBFGS step = 0.000482544 Function value and RMS = -10089.8745107409 0.0001867265 after 4606 LBFGS steps Proposed step size: 0.0001901498 New energy: -10089.8745107781 LBFGS step = 0.000190150 Function value and RMS = -10089.8745107781 0.0001184925 after 4607 LBFGS steps Proposed step size: 0.0001006198 New energy: -10089.8745108293 LBFGS step = 0.000100620 Function value and RMS = -10089.8745108293 0.0001043897 after 4608 LBFGS steps Proposed step size: 0.0004863428 New energy: -10089.8745108303 LBFGS step = 0.000486343 Function value and RMS = -10089.8745108303 0.0001520818 after 4609 LBFGS steps Proposed step size: 0.0004961077 New energy: -10089.8745108834 LBFGS step = 0.000496108 Function value and RMS = -10089.8745108834 0.0001885393 after 4610 LBFGS steps Proposed step size: 0.0000055708 New energy: -10089.8745108321 LBFGS step = 0.000005571 Function value and RMS = -10089.8745108321 0.0001001442 after 4611 LBFGS steps Proposed step size: 0.0001508760 New energy: -10089.8745109597 LBFGS step = 0.000150876 Function value and RMS = -10089.8745109597 0.0000836177 after 4612 LBFGS steps Proposed step size: 0.0002027331 New energy: -10089.8745109215 LBFGS step = 0.000202733 Function value and RMS = -10089.8745109215 0.0000991764 after 4613 LBFGS steps Proposed step size: 0.0005236835 New energy: -10089.8745109355 LBFGS step = 0.000523683 Function value and RMS = -10089.8745109355 0.0002108630 after 4614 LBFGS steps Proposed step size: 0.0005287220 New energy: -10089.8745110482 LBFGS step = 0.000528722 Function value and RMS = -10089.8745110482 0.0001120403 after 4615 LBFGS steps Proposed step size: 0.0000502639 New energy: -10089.8745110463 LBFGS step = 0.000050264 Function value and RMS = -10089.8745110463 0.0000788917 after 4616 LBFGS steps Proposed step size: 0.0001692063 New energy: -10089.8745111218 LBFGS step = 0.000169206 Function value and RMS = -10089.8745111218 0.0001125745 after 4617 LBFGS steps Proposed step size: 0.0003515474 New energy: -10089.8745112410 LBFGS step = 0.000351547 Function value and RMS = -10089.8745112410 0.0001756965 after 4618 LBFGS steps Proposed step size: 0.0001641795 New energy: -10089.8745111749 LBFGS step = 0.000164180 Function value and RMS = -10089.8745111749 0.0001164422 after 4619 LBFGS steps Proposed step size: 0.0004795418 New energy: -10089.8745112792 LBFGS step = 0.000479542 Function value and RMS = -10089.8745112792 0.0000935885 after 4620 LBFGS steps Proposed step size: 0.0002588240 New energy: -10089.8745113015 LBFGS step = 0.000258824 Function value and RMS = -10089.8745113015 0.0001198642 after 4621 LBFGS steps Proposed step size: 0.0003677959 New energy: -10089.8745113490 LBFGS step = 0.000367796 Function value and RMS = -10089.8745113490 0.0001103462 after 4622 LBFGS steps Proposed step size: 0.0006610923 New energy: -10089.8745114049 LBFGS step = 0.000661092 Function value and RMS = -10089.8745114049 0.0002905138 after 4623 LBFGS steps Proposed step size: 0.0002354288 New energy: -10089.8745114710 LBFGS step = 0.000235429 Function value and RMS = -10089.8745114710 0.0000916861 after 4624 LBFGS steps Proposed step size: 0.0000107148 New energy: -10089.8745114682 LBFGS step = 0.000010715 Function value and RMS = -10089.8745114682 0.0000760223 after 4625 LBFGS steps Proposed step size: 0.0001413387 New energy: -10089.8745114822 LBFGS step = 0.000141339 Function value and RMS = -10089.8745114822 0.0001035488 after 4626 LBFGS steps Proposed step size: 0.0005618146 New energy: -10089.8745114841 LBFGS step = 0.000561815 Function value and RMS = -10089.8745114841 0.0002948028 after 4627 LBFGS steps Proposed step size: 0.0000796510 New energy: -10089.8745115465 LBFGS step = 0.000079651 Function value and RMS = -10089.8745115465 0.0001120634 after 4628 LBFGS steps Proposed step size: 0.0002426289 New energy: -10089.8745115930 LBFGS step = 0.000242629 Function value and RMS = -10089.8745115930 0.0000767215 after 4629 LBFGS steps Proposed step size: 0.0003663794 New energy: -10089.8745116312 LBFGS step = 0.000366379 Function value and RMS = -10089.8745116312 0.0000990345 after 4630 LBFGS steps Proposed step size: 0.0004346627 New energy: -10089.8745117793 LBFGS step = 0.000434663 Function value and RMS = -10089.8745117793 0.0001105879 after 4631 LBFGS steps Proposed step size: 0.0011927014 New energy: -10089.8745115604 LBFGS step = 0.001192701 Function value and RMS = -10089.8745115604 0.0005568511 after 4632 LBFGS steps Proposed step size: 0.0004015733 New energy: -10089.8745117253 LBFGS step = 0.000401573 Function value and RMS = -10089.8745117253 0.0000895499 after 4633 LBFGS steps Proposed step size: 0.0000496539 New energy: -10089.8745117486 LBFGS step = 0.000049654 Function value and RMS = -10089.8745117486 0.0000704262 after 4634 LBFGS steps Proposed step size: 0.0001426271 New energy: -10089.8745118175 LBFGS step = 0.000142627 Function value and RMS = -10089.8745118175 0.0000872695 after 4635 LBFGS steps Proposed step size: 0.0003417255 New energy: -10089.8745117960 LBFGS step = 0.000341725 Function value and RMS = -10089.8745117960 0.0001484773 after 4636 LBFGS steps Proposed step size: 0.0006476628 New energy: -10089.8745119367 LBFGS step = 0.000647663 Function value and RMS = -10089.8745119367 0.0001186938 after 4637 LBFGS steps Proposed step size: 0.0002756090 New energy: -10089.8745119451 LBFGS step = 0.000275609 Function value and RMS = -10089.8745119451 0.0000836987 after 4638 LBFGS steps Proposed step size: 0.0004364173 New energy: -10089.8745120391 LBFGS step = 0.000436417 Function value and RMS = -10089.8745120391 0.0001173294 after 4639 LBFGS steps Proposed step size: 0.0002865928 New energy: -10089.8745120307 LBFGS step = 0.000286593 Function value and RMS = -10089.8745120307 0.0001513517 after 4640 LBFGS steps Proposed step size: 0.0001328074 New energy: -10089.8745120605 LBFGS step = 0.000132807 Function value and RMS = -10089.8745120605 0.0001087313 after 4641 LBFGS steps Proposed step size: 0.0003300235 New energy: -10089.8745120643 LBFGS step = 0.000330024 Function value and RMS = -10089.8745120643 0.0001235416 after 4642 LBFGS steps Proposed step size: 0.0002079040 New energy: -10089.8745120587 LBFGS step = 0.000207904 Function value and RMS = -10089.8745120587 0.0001406991 after 4643 LBFGS steps Proposed step size: 0.0000749828 New energy: -10089.8745121546 LBFGS step = 0.000074983 Function value and RMS = -10089.8745121546 0.0001060722 after 4644 LBFGS steps Proposed step size: 0.0005534252 New energy: -10089.8745122263 LBFGS step = 0.000553425 Function value and RMS = -10089.8745122263 0.0000923463 after 4645 LBFGS steps Proposed step size: 0.0002478101 New energy: -10089.8745121993 LBFGS step = 0.000247810 Function value and RMS = -10089.8745121993 0.0001488251 after 4646 LBFGS steps Proposed step size: 0.0001715186 New energy: -10089.8745122738 LBFGS step = 0.000171519 Function value and RMS = -10089.8745122738 0.0001158417 after 4647 LBFGS steps Proposed step size: 0.0006196202 New energy: -10089.8745123986 LBFGS step = 0.000619620 Function value and RMS = -10089.8745123986 0.0001216119 after 4648 LBFGS steps Proposed step size: 0.0002855139 New energy: -10089.8745123809 LBFGS step = 0.000285514 Function value and RMS = -10089.8745123809 0.0001939759 after 4649 LBFGS steps Proposed step size: 0.0000410319 New energy: -10089.8745124051 LBFGS step = 0.000041032 Function value and RMS = -10089.8745124051 0.0001075403 after 4650 LBFGS steps Proposed step size: 0.0000926059 New energy: -10089.8745123697 LBFGS step = 0.000092606 Function value and RMS = -10089.8745123697 0.0000817454 after 4651 LBFGS steps Proposed step size: 0.0002697547 New energy: -10089.8745124536 LBFGS step = 0.000269755 Function value and RMS = -10089.8745124536 0.0001099611 after 4652 LBFGS steps Proposed step size: 0.0004536583 New energy: -10089.8745125197 LBFGS step = 0.000453658 Function value and RMS = -10089.8745125197 0.0001204639 after 4653 LBFGS steps Proposed step size: 0.0013356166 New energy: -10089.8745123073 LBFGS step = 0.001335617 Function value and RMS = -10089.8745123073 0.0006739193 after 4654 LBFGS steps Proposed step size: 0.0004448126 New energy: -10089.8745125728 LBFGS step = 0.000444813 Function value and RMS = -10089.8745125728 0.0001006464 after 4655 LBFGS steps Proposed step size: 0.0000187248 New energy: -10089.8745125821 LBFGS step = 0.000018725 Function value and RMS = -10089.8745125821 0.0000767380 after 4656 LBFGS steps Proposed step size: 0.0003180182 New energy: -10089.8745127087 LBFGS step = 0.000318018 Function value and RMS = -10089.8745127087 0.0000957800 after 4657 LBFGS steps Proposed step size: 0.0003936034 New energy: -10089.8745127516 LBFGS step = 0.000393603 Function value and RMS = -10089.8745127516 0.0001281946 after 4658 LBFGS steps Proposed step size: 0.0007821133 New energy: -10089.8745127190 LBFGS step = 0.000782113 Function value and RMS = -10089.8745127190 0.0001474344 after 4659 LBFGS steps Proposed step size: 0.0001096127 New energy: -10089.8745128270 LBFGS step = 0.000109613 Function value and RMS = -10089.8745128270 0.0000968892 after 4660 LBFGS steps Proposed step size: 0.0001094016 New energy: -10089.8745129025 LBFGS step = 0.000109402 Function value and RMS = -10089.8745129025 0.0001071173 after 4661 LBFGS steps Proposed step size: 0.0002868728 New energy: -10089.8745130096 LBFGS step = 0.000286873 Function value and RMS = -10089.8745130096 0.0001276210 after 4662 LBFGS steps Proposed step size: 0.0006911380 New energy: -10089.8745129565 LBFGS step = 0.000691138 Function value and RMS = -10089.8745129565 0.0002042127 after 4663 LBFGS steps Proposed step size: 0.0002604153 New energy: -10089.8745129351 LBFGS step = 0.000260415 Function value and RMS = -10089.8745129351 0.0000984032 after 4664 LBFGS steps Proposed step size: 0.0002222427 New energy: -10089.8745130170 LBFGS step = 0.000222243 Function value and RMS = -10089.8745130170 0.0000908239 after 4665 LBFGS steps Proposed step size: 0.0003032703 New energy: -10089.8745130720 LBFGS step = 0.000303270 Function value and RMS = -10089.8745130720 0.0001085638 after 4666 LBFGS steps Proposed step size: 0.0006872238 New energy: -10089.8745130599 LBFGS step = 0.000687224 Function value and RMS = -10089.8745130599 0.0002700683 after 4667 LBFGS steps Proposed step size: 0.0001358059 New energy: -10089.8745131614 LBFGS step = 0.000135806 Function value and RMS = -10089.8745131614 0.0001077792 after 4668 LBFGS steps Proposed step size: 0.0001194164 New energy: -10089.8745131781 LBFGS step = 0.000119416 Function value and RMS = -10089.8745131781 0.0000858847 after 4669 LBFGS steps Proposed step size: 0.0002355455 New energy: -10089.8745132126 LBFGS step = 0.000235546 Function value and RMS = -10089.8745132126 0.0001109866 after 4670 LBFGS steps Proposed step size: 0.0004614906 New energy: -10089.8745132238 LBFGS step = 0.000461491 Function value and RMS = -10089.8745132238 0.0001403468 after 4671 LBFGS steps Proposed step size: 0.0010590879 New energy: -10089.8745132480 LBFGS step = 0.001059088 Function value and RMS = -10089.8745132480 0.0003205252 after 4672 LBFGS steps Proposed step size: 0.0001100885 New energy: -10089.8745133746 LBFGS step = 0.000110089 Function value and RMS = -10089.8745133746 0.0000884430 after 4673 LBFGS steps Proposed step size: 0.0000153600 New energy: -10089.8745133393 LBFGS step = 0.000015360 Function value and RMS = -10089.8745133393 0.0000819166 after 4674 LBFGS steps Proposed step size: 0.0002138565 New energy: -10089.8745133597 LBFGS step = 0.000213856 Function value and RMS = -10089.8745133597 0.0001077514 after 4675 LBFGS steps Proposed step size: 0.0004459477 New energy: -10089.8745134417 LBFGS step = 0.000445948 Function value and RMS = -10089.8745134417 0.0001575308 after 4676 LBFGS steps Proposed step size: 0.0008429424 New energy: -10089.8745134771 LBFGS step = 0.000842942 Function value and RMS = -10089.8745134771 0.0001894883 after 4677 LBFGS steps Proposed step size: 0.0000754474 New energy: -10089.8745135181 LBFGS step = 0.000075447 Function value and RMS = -10089.8745135181 0.0000892598 after 4678 LBFGS steps Proposed step size: 0.0001505665 New energy: -10089.8745136401 LBFGS step = 0.000150566 Function value and RMS = -10089.8745136401 0.0001028694 after 4679 LBFGS steps Proposed step size: 0.0002478382 New energy: -10089.8745135991 LBFGS step = 0.000247838 Function value and RMS = -10089.8745135991 0.0001234558 after 4680 LBFGS steps Proposed step size: 0.0007312674 New energy: -10089.8745136270 LBFGS step = 0.000731267 Function value and RMS = -10089.8745136270 0.0003344951 after 4681 LBFGS steps Proposed step size: 0.0002508102 New energy: -10089.8745137518 LBFGS step = 0.000250810 Function value and RMS = -10089.8745137518 0.0001112670 after 4682 LBFGS steps Proposed step size: 0.0001069272 New energy: -10089.8745137146 LBFGS step = 0.000106927 Function value and RMS = -10089.8745137146 0.0000843680 after 4683 LBFGS steps Proposed step size: 0.0002677693 New energy: -10089.8745137909 LBFGS step = 0.000267769 Function value and RMS = -10089.8745137909 0.0001086431 after 4684 LBFGS steps Proposed step size: 0.0004240905 New energy: -10089.8745138459 LBFGS step = 0.000424091 Function value and RMS = -10089.8745138459 0.0001450271 after 4685 LBFGS steps Proposed step size: 0.0007749262 New energy: -10089.8745137835 LBFGS step = 0.000774926 Function value and RMS = -10089.8745137835 0.0001906565 after 4686 LBFGS steps Proposed step size: 0.0001109754 New energy: -10089.8745138478 LBFGS step = 0.000110975 Function value and RMS = -10089.8745138478 0.0000965586 after 4687 LBFGS steps Proposed step size: 0.0000472372 New energy: -10089.8745139018 LBFGS step = 0.000047237 Function value and RMS = -10089.8745139018 0.0001023384 after 4688 LBFGS steps Proposed step size: 0.0001778833 New energy: -10089.8745138701 LBFGS step = 0.000177883 Function value and RMS = -10089.8745138701 0.0001286930 after 4689 LBFGS steps Proposed step size: 0.0005613690 New energy: -10089.8745139753 LBFGS step = 0.000561369 Function value and RMS = -10089.8745139753 0.0002175679 after 4690 LBFGS steps Proposed step size: 0.0003383130 New energy: -10089.8745140769 LBFGS step = 0.000338313 Function value and RMS = -10089.8745140769 0.0001109997 after 4691 LBFGS steps Proposed step size: 0.0003024065 New energy: -10089.8745140005 LBFGS step = 0.000302407 Function value and RMS = -10089.8745140005 0.0000976384 after 4692 LBFGS steps Proposed step size: 0.0003462206 New energy: -10089.8745140927 LBFGS step = 0.000346221 Function value and RMS = -10089.8745140927 0.0001211727 after 4693 LBFGS steps Proposed step size: 0.0005561997 New energy: -10089.8745141756 LBFGS step = 0.000556200 Function value and RMS = -10089.8745141756 0.0001937362 after 4694 LBFGS steps Proposed step size: 0.0002277809 New energy: -10089.8745141402 LBFGS step = 0.000227781 Function value and RMS = -10089.8745141402 0.0001054082 after 4695 LBFGS steps Proposed step size: 0.0001320823 New energy: -10089.8745142492 LBFGS step = 0.000132082 Function value and RMS = -10089.8745142492 0.0000885144 after 4696 LBFGS steps Proposed step size: 0.0001475860 New energy: -10089.8745142370 LBFGS step = 0.000147586 Function value and RMS = -10089.8745142370 0.0001083690 after 4697 LBFGS steps Proposed step size: 0.0003941052 New energy: -10089.8745142836 LBFGS step = 0.000394105 Function value and RMS = -10089.8745142836 0.0001683975 after 4698 LBFGS steps Proposed step size: 0.0002905007 New energy: -10089.8745143050 LBFGS step = 0.000290501 Function value and RMS = -10089.8745143050 0.0001105059 after 4699 LBFGS steps Proposed step size: 0.0002785159 New energy: -10089.8745143348 LBFGS step = 0.000278516 Function value and RMS = -10089.8745143348 0.0000943171 after 4700 LBFGS steps Proposed step size: 0.0003177454 New energy: -10089.8745144056 LBFGS step = 0.000317745 Function value and RMS = -10089.8745144056 0.0001159578 after 4701 LBFGS steps Proposed step size: 0.0004751674 New energy: -10089.8745144112 LBFGS step = 0.000475167 Function value and RMS = -10089.8745144112 0.0001894810 after 4702 LBFGS steps Proposed step size: 0.0002055072 New energy: -10089.8745144913 LBFGS step = 0.000205507 Function value and RMS = -10089.8745144913 0.0001106272 after 4703 LBFGS steps Proposed step size: 0.0001614961 New energy: -10089.8745145202 LBFGS step = 0.000161496 Function value and RMS = -10089.8745145202 0.0000967992 after 4704 LBFGS steps Proposed step size: 0.0002056485 New energy: -10089.8745145928 LBFGS step = 0.000205648 Function value and RMS = -10089.8745145928 0.0001175570 after 4705 LBFGS steps Proposed step size: 0.0005942539 New energy: -10089.8745146813 LBFGS step = 0.000594254 Function value and RMS = -10089.8745146813 0.0002282638 after 4706 LBFGS steps Proposed step size: 0.0002523609 New energy: -10089.8745147027 LBFGS step = 0.000252361 Function value and RMS = -10089.8745147027 0.0001141977 after 4707 LBFGS steps Proposed step size: 0.0002041159 New energy: -10089.8745147139 LBFGS step = 0.000204116 Function value and RMS = -10089.8745147139 0.0000967745 after 4708 LBFGS steps Proposed step size: 0.0002913900 New energy: -10089.8745147530 LBFGS step = 0.000291390 Function value and RMS = -10089.8745147530 0.0001150003 after 4709 LBFGS steps Proposed step size: 0.0005289507 New energy: -10089.8745147930 LBFGS step = 0.000528951 Function value and RMS = -10089.8745147930 0.0002302880 after 4710 LBFGS steps Proposed step size: 0.0002098377 New energy: -10089.8745148247 LBFGS step = 0.000209838 Function value and RMS = -10089.8745148247 0.0001190927 after 4711 LBFGS steps Proposed step size: 0.0002014120 New energy: -10089.8745149076 LBFGS step = 0.000201412 Function value and RMS = -10089.8745149076 0.0000983435 after 4712 LBFGS steps Proposed step size: 0.0002232026 New energy: -10089.8745149942 LBFGS step = 0.000223203 Function value and RMS = -10089.8745149942 0.0001117874 after 4713 LBFGS steps Proposed step size: 0.0005350600 New energy: -10089.8745150082 LBFGS step = 0.000535060 Function value and RMS = -10089.8745150082 0.0002138607 after 4714 LBFGS steps Proposed step size: 0.0004926764 New energy: -10089.8745151069 LBFGS step = 0.000492676 Function value and RMS = -10089.8745151069 0.0001247372 after 4715 LBFGS steps Proposed step size: 0.0001857768 New energy: -10089.8745150361 LBFGS step = 0.000185777 Function value and RMS = -10089.8745150361 0.0000983089 after 4716 LBFGS steps Proposed step size: 0.0004055518 New energy: -10089.8745151516 LBFGS step = 0.000405552 Function value and RMS = -10089.8745151516 0.0001470665 after 4717 LBFGS steps Proposed step size: 0.0004540411 New energy: -10089.8745151907 LBFGS step = 0.000454041 Function value and RMS = -10089.8745151907 0.0001941893 after 4718 LBFGS steps Proposed step size: 0.0001911428 New energy: -10089.8745152587 LBFGS step = 0.000191143 Function value and RMS = -10089.8745152587 0.0001300354 after 4719 LBFGS steps Proposed step size: 0.0005409928 New energy: -10089.8745153164 LBFGS step = 0.000540993 Function value and RMS = -10089.8745153164 0.0001081549 after 4720 LBFGS steps Proposed step size: 0.0002798834 New energy: -10089.8745153975 LBFGS step = 0.000279883 Function value and RMS = -10089.8745153975 0.0001304481 after 4721 LBFGS steps Proposed step size: 0.0004565357 New energy: -10089.8745153723 LBFGS step = 0.000456536 Function value and RMS = -10089.8745153723 0.0001275497 after 4722 LBFGS steps Proposed step size: 0.0010542317 New energy: -10089.8745153891 LBFGS step = 0.001054232 Function value and RMS = -10089.8745153891 0.0004219960 after 4723 LBFGS steps Proposed step size: 0.0000242117 New energy: -10089.8745154655 LBFGS step = 0.000024212 Function value and RMS = -10089.8745154655 0.0001106558 after 4724 LBFGS steps Proposed step size: 0.0000170855 New energy: -10089.8745156042 LBFGS step = 0.000017085 Function value and RMS = -10089.8745156042 0.0000804339 after 4725 LBFGS steps Proposed step size: 0.0002592101 New energy: -10089.8745155735 LBFGS step = 0.000259210 Function value and RMS = -10089.8745155735 0.0001101973 after 4726 LBFGS steps Proposed step size: 0.0005024307 New energy: -10089.8745156480 LBFGS step = 0.000502431 Function value and RMS = -10089.8745156480 0.0001869333 after 4727 LBFGS steps Proposed step size: 0.0005944998 New energy: -10089.8745157756 LBFGS step = 0.000594500 Function value and RMS = -10089.8745157756 0.0001130451 after 4728 LBFGS steps Proposed step size: 0.0004299666 New energy: -10089.8745157532 LBFGS step = 0.000429967 Function value and RMS = -10089.8745157532 0.0000906785 after 4729 LBFGS steps Proposed step size: 0.0005801615 New energy: -10089.8745158026 LBFGS step = 0.000580161 Function value and RMS = -10089.8745158026 0.0001697690 after 4730 LBFGS steps Proposed step size: 0.0003298803 New energy: -10089.8745158389 LBFGS step = 0.000329880 Function value and RMS = -10089.8745158389 0.0001438837 after 4731 LBFGS steps Proposed step size: 0.0000650585 New energy: -10089.8745159199 LBFGS step = 0.000065059 Function value and RMS = -10089.8745159199 0.0001127280 after 4732 LBFGS steps Proposed step size: 0.0003171294 New energy: -10089.8745159395 LBFGS step = 0.000317129 Function value and RMS = -10089.8745159395 0.0001676068 after 4733 LBFGS steps Proposed step size: 0.0003648565 New energy: -10089.8745159209 LBFGS step = 0.000364856 Function value and RMS = -10089.8745159209 0.0001617906 after 4734 LBFGS steps Proposed step size: 0.0001878702 New energy: -10089.8745160103 LBFGS step = 0.000187870 Function value and RMS = -10089.8745160103 0.0001222424 after 4735 LBFGS steps Proposed step size: 0.0008453874 New energy: -10089.8745161993 LBFGS step = 0.000845387 Function value and RMS = -10089.8745161993 0.0001271143 after 4736 LBFGS steps Proposed step size: 0.0003657600 New energy: -10089.8745161537 LBFGS step = 0.000365760 Function value and RMS = -10089.8745161537 0.0001823712 after 4737 LBFGS steps Proposed step size: 0.0001406336 New energy: -10089.8745161835 LBFGS step = 0.000140634 Function value and RMS = -10089.8745161835 0.0001394125 after 4738 LBFGS steps Proposed step size: 0.0004987307 New energy: -10089.8745162943 LBFGS step = 0.000498731 Function value and RMS = -10089.8745162943 0.0001215653 after 4739 LBFGS steps Proposed step size: 0.0003666932 New energy: -10089.8745162301 LBFGS step = 0.000366693 Function value and RMS = -10089.8745162301 0.0001864988 after 4740 LBFGS steps Proposed step size: 0.0001210322 New energy: -10089.8745163810 LBFGS step = 0.000121032 Function value and RMS = -10089.8745163810 0.0001275359 after 4741 LBFGS steps Proposed step size: 0.0005689454 New energy: -10089.8745164014 LBFGS step = 0.000568945 Function value and RMS = -10089.8745164014 0.0000958470 after 4742 LBFGS steps Proposed step size: 0.0002847509 New energy: -10089.8745164406 LBFGS step = 0.000284751 Function value and RMS = -10089.8745164406 0.0001116223 after 4743 LBFGS steps Proposed step size: 0.0008138182 New energy: -10089.8745164946 LBFGS step = 0.000813818 Function value and RMS = -10089.8745164946 0.0001654163 after 4744 LBFGS steps Proposed step size: 0.0001968436 New energy: -10089.8745164545 LBFGS step = 0.000196844 Function value and RMS = -10089.8745164545 0.0001187654 after 4745 LBFGS steps Proposed step size: 0.0000139965 New energy: -10089.8745166548 LBFGS step = 0.000013996 Function value and RMS = -10089.8745166548 0.0001091790 after 4746 LBFGS steps Proposed step size: 0.0002521120 New energy: -10089.8745166557 LBFGS step = 0.000252112 Function value and RMS = -10089.8745166557 0.0001299142 after 4747 LBFGS steps Proposed step size: 0.0006568503 New energy: -10089.8745167237 LBFGS step = 0.000656850 Function value and RMS = -10089.8745167237 0.0002363199 after 4748 LBFGS steps Proposed step size: 0.0001466589 New energy: -10089.8745166901 LBFGS step = 0.000146659 Function value and RMS = -10089.8745166901 0.0001122445 after 4749 LBFGS steps Proposed step size: 0.0003626754 New energy: -10089.8745167591 LBFGS step = 0.000362675 Function value and RMS = -10089.8745167591 0.0000937069 after 4750 LBFGS steps Proposed step size: 0.0003682728 New energy: -10089.8745167591 LBFGS step = 0.000368273 Function value and RMS = -10089.8745167591 0.0001106714 after 4751 LBFGS steps Proposed step size: 0.0005725976 New energy: -10089.8745168140 LBFGS step = 0.000572598 Function value and RMS = -10089.8745168140 0.0001885531 after 4752 LBFGS steps Proposed step size: 0.0008143828 New energy: -10089.8745168429 LBFGS step = 0.000814383 Function value and RMS = -10089.8745168429 0.0001472092 after 4753 LBFGS steps Proposed step size: 0.0001188444 New energy: -10089.8745169025 LBFGS step = 0.000118844 Function value and RMS = -10089.8745169025 0.0000829085 after 4754 LBFGS steps Proposed step size: 0.0000259601 New energy: -10089.8745169928 LBFGS step = 0.000025960 Function value and RMS = -10089.8745169928 0.0000995800 after 4755 LBFGS steps Proposed step size: 0.0002417684 New energy: -10089.8745170524 LBFGS step = 0.000241768 Function value and RMS = -10089.8745170524 0.0001323022 after 4756 LBFGS steps Proposed step size: 0.0006263503 New energy: -10089.8745170543 LBFGS step = 0.000626350 Function value and RMS = -10089.8745170543 0.0001306699 after 4757 LBFGS steps Proposed step size: 0.0004343015 New energy: -10089.8745170757 LBFGS step = 0.000434301 Function value and RMS = -10089.8745170757 0.0000998126 after 4758 LBFGS steps Proposed step size: 0.0004401202 New energy: -10089.8745171102 LBFGS step = 0.000440120 Function value and RMS = -10089.8745171102 0.0001086116 after 4759 LBFGS steps Proposed step size: 0.0002949817 New energy: -10089.8745171260 LBFGS step = 0.000294982 Function value and RMS = -10089.8745171260 0.0001378674 after 4760 LBFGS steps Proposed step size: 0.0002459055 New energy: -10089.8745172080 LBFGS step = 0.000245906 Function value and RMS = -10089.8745172080 0.0001153128 after 4761 LBFGS steps Proposed step size: 0.0001244294 New energy: -10089.8745172070 LBFGS step = 0.000124429 Function value and RMS = -10089.8745172070 0.0001119798 after 4762 LBFGS steps Proposed step size: 0.0000728071 New energy: -10089.8745173682 LBFGS step = 0.000072807 Function value and RMS = -10089.8745173682 0.0001141442 after 4763 LBFGS steps Proposed step size: 0.0002256070 New energy: -10089.8745173188 LBFGS step = 0.000225607 Function value and RMS = -10089.8745173188 0.0001237555 after 4764 LBFGS steps Proposed step size: 0.0006519234 New energy: -10089.8745174045 LBFGS step = 0.000651923 Function value and RMS = -10089.8745174045 0.0001901215 after 4765 LBFGS steps Proposed step size: 0.0002800333 New energy: -10089.8745174138 LBFGS step = 0.000280033 Function value and RMS = -10089.8745174138 0.0001029005 after 4766 LBFGS steps Proposed step size: 0.0002368147 New energy: -10089.8745175069 LBFGS step = 0.000236815 Function value and RMS = -10089.8745175069 0.0001094993 after 4767 LBFGS steps Proposed step size: 0.0003277059 New energy: -10089.8745175600 LBFGS step = 0.000327706 Function value and RMS = -10089.8745175600 0.0001271636 after 4768 LBFGS steps Proposed step size: 0.0005105899 New energy: -10089.8745175134 LBFGS step = 0.000510590 Function value and RMS = -10089.8745175134 0.0003084430 after 4769 LBFGS steps Proposed step size: 0.0000159241 New energy: -10089.8745175470 LBFGS step = 0.000015924 Function value and RMS = -10089.8745175470 0.0001053409 after 4770 LBFGS steps Proposed step size: 0.0000205276 New energy: -10089.8745176410 LBFGS step = 0.000020528 Function value and RMS = -10089.8745176410 0.0000830862 after 4771 LBFGS steps Proposed step size: 0.0001521766 New energy: -10089.8745176103 LBFGS step = 0.000152177 Function value and RMS = -10089.8745176103 0.0001131201 after 4772 LBFGS steps Proposed step size: 0.0004035469 New energy: -10089.8745177360 LBFGS step = 0.000403547 Function value and RMS = -10089.8745177360 0.0001316139 after 4773 LBFGS steps Proposed step size: 0.0010056689 New energy: -10089.8745177053 LBFGS step = 0.001005669 Function value and RMS = -10089.8745177053 0.0003792165 after 4774 LBFGS steps Proposed step size: 0.0000815996 New energy: -10089.8745177435 LBFGS step = 0.000081600 Function value and RMS = -10089.8745177435 0.0000890012 after 4775 LBFGS steps Proposed step size: 0.0000541800 New energy: -10089.8745177742 LBFGS step = 0.000054180 Function value and RMS = -10089.8745177742 0.0000746888 after 4776 LBFGS steps Proposed step size: 0.0002782527 New energy: -10089.8745178171 LBFGS step = 0.000278253 Function value and RMS = -10089.8745178171 0.0001004642 after 4777 LBFGS steps Proposed step size: 0.0003866865 New energy: -10089.8745178943 LBFGS step = 0.000386687 Function value and RMS = -10089.8745178943 0.0001557489 after 4778 LBFGS steps Proposed step size: 0.0005852337 New energy: -10089.8745180033 LBFGS step = 0.000585234 Function value and RMS = -10089.8745180033 0.0001153858 after 4779 LBFGS steps Proposed step size: 0.0001574186 New energy: -10089.8745180136 LBFGS step = 0.000157419 Function value and RMS = -10089.8745180136 0.0000803826 after 4780 LBFGS steps Proposed step size: 0.0001845792 New energy: -10089.8745180247 LBFGS step = 0.000184579 Function value and RMS = -10089.8745180247 0.0001086743 after 4781 LBFGS steps Proposed step size: 0.0002632108 New energy: -10089.8745180489 LBFGS step = 0.000263211 Function value and RMS = -10089.8745180489 0.0001403942 after 4782 LBFGS steps Proposed step size: 0.0003130667 New energy: -10089.8745180955 LBFGS step = 0.000313067 Function value and RMS = -10089.8745180955 0.0001107398 after 4783 LBFGS steps Proposed step size: 0.0005828881 New energy: -10089.8745181467 LBFGS step = 0.000582888 Function value and RMS = -10089.8745181467 0.0001908605 after 4784 LBFGS steps Proposed step size: 0.0001849981 New energy: -10089.8745181486 LBFGS step = 0.000184998 Function value and RMS = -10089.8745181486 0.0000994912 after 4785 LBFGS steps Proposed step size: 0.0000615089 New energy: -10089.8745181356 LBFGS step = 0.000061509 Function value and RMS = -10089.8745181356 0.0000935730 after 4786 LBFGS steps Proposed step size: 0.0003264918 New energy: -10089.8745182240 LBFGS step = 0.000326492 Function value and RMS = -10089.8745182240 0.0001128318 after 4787 LBFGS steps Proposed step size: 0.0004884934 New energy: -10089.8745181989 LBFGS step = 0.000488493 Function value and RMS = -10089.8745181989 0.0002516491 after 4788 LBFGS steps Proposed step size: 0.0000271611 New energy: -10089.8745182930 LBFGS step = 0.000027161 Function value and RMS = -10089.8745182930 0.0001008201 after 4789 LBFGS steps Proposed step size: 0.0001454511 New energy: -10089.8745182436 LBFGS step = 0.000145451 Function value and RMS = -10089.8745182436 0.0000733910 after 4790 LBFGS steps Proposed step size: 0.0003089845 New energy: -10089.8745183721 LBFGS step = 0.000308985 Function value and RMS = -10089.8745183721 0.0001028025 after 4791 LBFGS steps Proposed step size: 0.0003958471 New energy: -10089.8745183842 LBFGS step = 0.000395847 Function value and RMS = -10089.8745183842 0.0001120429 after 4792 LBFGS steps Proposed step size: 0.0009900792 New energy: -10089.8745183432 LBFGS step = 0.000990079 Function value and RMS = -10089.8745183432 0.0004975778 after 4793 LBFGS steps Proposed step size: 0.0002143897 New energy: -10089.8745184634 LBFGS step = 0.000214390 Function value and RMS = -10089.8745184634 0.0000996002 after 4794 LBFGS steps Proposed step size: 0.0000059763 New energy: -10089.8745184466 LBFGS step = 0.000005976 Function value and RMS = -10089.8745184466 0.0000694718 after 4795 LBFGS steps Proposed step size: 0.0002264757 New energy: -10089.8745185649 LBFGS step = 0.000226476 Function value and RMS = -10089.8745185649 0.0000913258 after 4796 LBFGS steps Proposed step size: 0.0003292146 New energy: -10089.8745184839 LBFGS step = 0.000329215 Function value and RMS = -10089.8745184839 0.0001107934 after 4797 LBFGS steps Proposed step size: 0.0009359609 New energy: -10089.8745184876 LBFGS step = 0.000935961 Function value and RMS = -10089.8745184876 0.0002305316 after 4798 LBFGS steps Proposed step size: 0.0000225796 New energy: -10089.8745186254 LBFGS step = 0.000022580 Function value and RMS = -10089.8745186254 0.0000797604 after 4799 LBFGS steps Proposed step size: 0.0000077861 New energy: -10089.8745186832 LBFGS step = 0.000007786 Function value and RMS = -10089.8745186832 0.0000830282 after 4800 LBFGS steps Proposed step size: 0.0002091172 New energy: -10089.8745186972 LBFGS step = 0.000209117 Function value and RMS = -10089.8745186972 0.0001049893 after 4801 LBFGS steps Proposed step size: 0.0005521028 New energy: -10089.8745186375 LBFGS step = 0.000552103 Function value and RMS = -10089.8745186375 0.0003268125 after 4802 LBFGS steps Proposed step size: 0.0001240285 New energy: -10089.8745187409 LBFGS step = 0.000124028 Function value and RMS = -10089.8745187409 0.0000990915 after 4803 LBFGS steps Proposed step size: 0.0001644110 New energy: -10089.8745187912 LBFGS step = 0.000164411 Function value and RMS = -10089.8745187912 0.0000689481 after 4804 LBFGS steps Proposed step size: 0.0003450758 New energy: -10089.8745187949 LBFGS step = 0.000345076 Function value and RMS = -10089.8745187949 0.0000885130 after 4805 LBFGS steps Proposed step size: 0.0003902213 New energy: -10089.8745188452 LBFGS step = 0.000390221 Function value and RMS = -10089.8745188452 0.0001028734 after 4806 LBFGS steps Proposed step size: 0.0008428236 New energy: -10089.8745188210 LBFGS step = 0.000842824 Function value and RMS = -10089.8745188210 0.0003372663 after 4807 LBFGS steps Proposed step size: 0.0001600018 New energy: -10089.8745188648 LBFGS step = 0.000160002 Function value and RMS = -10089.8745188648 0.0000789203 after 4808 LBFGS steps Proposed step size: 0.0000580713 New energy: -10089.8745188909 LBFGS step = 0.000058071 Function value and RMS = -10089.8745188909 0.0000655038 after 4809 LBFGS steps Proposed step size: 0.0000737483 New energy: -10089.8745189486 LBFGS step = 0.000073748 Function value and RMS = -10089.8745189486 0.0000892208 after 4810 LBFGS steps Proposed step size: 0.0003315591 New energy: -10089.8745190250 LBFGS step = 0.000331559 Function value and RMS = -10089.8745190250 0.0001487636 after 4811 LBFGS steps Proposed step size: 0.0004525442 New energy: -10089.8745190855 LBFGS step = 0.000452544 Function value and RMS = -10089.8745190855 0.0000990434 after 4812 LBFGS steps Proposed step size: 0.0003049545 New energy: -10089.8745189700 LBFGS step = 0.000304954 Function value and RMS = -10089.8745189700 0.0000725474 after 4813 LBFGS steps Proposed step size: 0.0005179413 New energy: -10089.8745190706 LBFGS step = 0.000517941 Function value and RMS = -10089.8745190706 0.0001199930 after 4814 LBFGS steps Proposed step size: 0.0003099432 New energy: -10089.8745191284 LBFGS step = 0.000309943 Function value and RMS = -10089.8745191284 0.0001553219 after 4815 LBFGS steps Proposed step size: 0.0000190510 New energy: -10089.8745190976 LBFGS step = 0.000019051 Function value and RMS = -10089.8745190976 0.0001004372 after 4816 LBFGS steps Proposed step size: 0.0001165844 New energy: -10089.8745192410 LBFGS step = 0.000116584 Function value and RMS = -10089.8745192410 0.0000829699 after 4817 LBFGS steps Proposed step size: 0.0001537922 New energy: -10089.8745192084 LBFGS step = 0.000153792 Function value and RMS = -10089.8745192084 0.0000924298 after 4818 LBFGS steps Proposed step size: 0.0007404376 New energy: -10089.8745192606 LBFGS step = 0.000740438 Function value and RMS = -10089.8745192606 0.0001789945 after 4819 LBFGS steps Proposed step size: 0.0002698734 New energy: -10089.8745192820 LBFGS step = 0.000269873 Function value and RMS = -10089.8745192820 0.0001119200 after 4820 LBFGS steps Proposed step size: 0.0000136306 New energy: -10089.8745193006 LBFGS step = 0.000013631 Function value and RMS = -10089.8745193006 0.0000836977 after 4821 LBFGS steps Proposed step size: 0.0001462685 New energy: -10089.8745193230 LBFGS step = 0.000146268 Function value and RMS = -10089.8745193230 0.0000836055 after 4822 LBFGS steps Proposed step size: 0.0003168947 New energy: -10089.8745193714 LBFGS step = 0.000316895 Function value and RMS = -10089.8745193714 0.0001329577 after 4823 LBFGS steps Proposed step size: 0.0003497217 New energy: -10089.8745193398 LBFGS step = 0.000349722 Function value and RMS = -10089.8745193398 0.0000987098 after 4824 LBFGS steps Proposed step size: 0.0003128153 New energy: -10089.8745193807 LBFGS step = 0.000312815 Function value and RMS = -10089.8745193807 0.0001000943 after 4825 LBFGS steps Proposed step size: 0.0002100499 New energy: -10089.8745194776 LBFGS step = 0.000210050 Function value and RMS = -10089.8745194776 0.0000815120 after 4826 LBFGS steps Proposed step size: 0.0001641327 New energy: -10089.8745194478 LBFGS step = 0.000164133 Function value and RMS = -10089.8745194478 0.0000867848 after 4827 LBFGS steps Proposed step size: 0.0003058458 New energy: -10089.8745194860 LBFGS step = 0.000305846 Function value and RMS = -10089.8745194860 0.0001726410 after 4828 LBFGS steps Proposed step size: 0.0001876777 New energy: -10089.8745194674 LBFGS step = 0.000187678 Function value and RMS = -10089.8745194674 0.0000850317 after 4829 LBFGS steps Proposed step size: 0.0001435092 New energy: -10089.8745195018 LBFGS step = 0.000143509 Function value and RMS = -10089.8745195018 0.0000805557 after 4830 LBFGS steps Proposed step size: 0.0002655857 New energy: -10089.8745196173 LBFGS step = 0.000265586 Function value and RMS = -10089.8745196173 0.0000991254 after 4831 LBFGS steps Proposed step size: 0.0004539709 New energy: -10089.8745195614 LBFGS step = 0.000453971 Function value and RMS = -10089.8745195614 0.0002151792 after 4832 LBFGS steps Proposed step size: 0.0000904403 New energy: -10089.8745196303 LBFGS step = 0.000090440 Function value and RMS = -10089.8745196303 0.0000914799 after 4833 LBFGS steps Proposed step size: 0.0001253965 New energy: -10089.8745196657 LBFGS step = 0.000125396 Function value and RMS = -10089.8745196657 0.0000713428 after 4834 LBFGS steps Proposed step size: 0.0001797871 New energy: -10089.8745196797 LBFGS step = 0.000179787 Function value and RMS = -10089.8745196797 0.0000910512 after 4835 LBFGS steps Proposed step size: 0.0003364948 New energy: -10089.8745197598 LBFGS step = 0.000336495 Function value and RMS = -10089.8745197598 0.0000989363 after 4836 LBFGS steps Proposed step size: 0.0005605181 New energy: -10089.8745196061 LBFGS step = 0.000560518 Function value and RMS = -10089.8745196061 0.0004310526 after 4837 LBFGS steps Proposed step size: 0.0000457161 New energy: -10089.8745197617 LBFGS step = 0.000045716 Function value and RMS = -10089.8745197617 0.0000783412 after 4838 LBFGS steps Proposed step size: 0.0000230178 New energy: -10089.8745197561 LBFGS step = 0.000023018 Function value and RMS = -10089.8745197561 0.0000592356 after 4839 LBFGS steps Proposed step size: 0.0001788873 New energy: -10089.8745197635 LBFGS step = 0.000178887 Function value and RMS = -10089.8745197635 0.0000774679 after 4840 LBFGS steps Proposed step size: 0.0002268435 New energy: -10089.8745198315 LBFGS step = 0.000226843 Function value and RMS = -10089.8745198315 0.0000964965 after 4841 LBFGS steps Proposed step size: 0.0006274011 New energy: -10089.8745198967 LBFGS step = 0.000627401 Function value and RMS = -10089.8745198967 0.0001901698 after 4842 LBFGS steps Proposed step size: 0.0000392268 New energy: -10089.8745198483 LBFGS step = 0.000039227 Function value and RMS = -10089.8745198483 0.0000739022 after 4843 LBFGS steps Proposed step size: 0.0000241107 New energy: -10089.8745199321 LBFGS step = 0.000024111 Function value and RMS = -10089.8745199321 0.0000771783 after 4844 LBFGS steps Proposed step size: 0.0001842919 New energy: -10089.8745199433 LBFGS step = 0.000184292 Function value and RMS = -10089.8745199433 0.0000913631 after 4845 LBFGS steps Proposed step size: 0.0004199548 New energy: -10089.8745199889 LBFGS step = 0.000419955 Function value and RMS = -10089.8745199889 0.0002749117 after 4846 LBFGS steps Proposed step size: 0.0001719244 New energy: -10089.8745200485 LBFGS step = 0.000171924 Function value and RMS = -10089.8745200485 0.0000887295 after 4847 LBFGS steps Proposed step size: 0.0001528132 New energy: -10089.8745199852 LBFGS step = 0.000152813 Function value and RMS = -10089.8745199852 0.0000620058 after 4848 LBFGS steps Proposed step size: 0.0002589798 New energy: -10089.8745200187 LBFGS step = 0.000258980 Function value and RMS = -10089.8745200187 0.0000814669 after 4849 LBFGS steps Proposed step size: 0.0003109048 New energy: -10089.8745200383 LBFGS step = 0.000310905 Function value and RMS = -10089.8745200383 0.0000972999 after 4850 LBFGS steps Proposed step size: 0.0007027704 New energy: -10089.8745201202 LBFGS step = 0.000702770 Function value and RMS = -10089.8745201202 0.0002708100 after 4851 LBFGS steps Proposed step size: 0.0000713685 New energy: -10089.8745201193 LBFGS step = 0.000071369 Function value and RMS = -10089.8745201193 0.0000753654 after 4852 LBFGS steps Proposed step size: 0.0000472286 New energy: -10089.8745201193 LBFGS step = 0.000047229 Function value and RMS = -10089.8745201193 0.0000659675 after 4853 LBFGS steps Proposed step size: 0.0001029711 New energy: -10089.8745201267 LBFGS step = 0.000102971 Function value and RMS = -10089.8745201267 0.0000864849 after 4854 LBFGS steps Proposed step size: 0.0003127886 New energy: -10089.8745202664 LBFGS step = 0.000312789 Function value and RMS = -10089.8745202664 0.0001414480 after 4855 LBFGS steps Proposed step size: 0.0004848889 New energy: -10089.8745202590 LBFGS step = 0.000484889 Function value and RMS = -10089.8745202590 0.0000884889 after 4856 LBFGS steps Proposed step size: 0.0002302412 New energy: -10089.8745203521 LBFGS step = 0.000230241 Function value and RMS = -10089.8745203521 0.0000687368 after 4857 LBFGS steps Proposed step size: 0.0004384346 New energy: -10089.8745202832 LBFGS step = 0.000438435 Function value and RMS = -10089.8745202832 0.0001254832 after 4858 LBFGS steps Proposed step size: 0.0002381671 New energy: -10089.8745204005 LBFGS step = 0.000238167 Function value and RMS = -10089.8745204005 0.0001254551 after 4859 LBFGS steps Proposed step size: 0.0000910875 New energy: -10089.8745204369 LBFGS step = 0.000091087 Function value and RMS = -10089.8745204369 0.0000961388 after 4860 LBFGS steps Proposed step size: 0.0003109457 New energy: -10089.8745204154 LBFGS step = 0.000310946 Function value and RMS = -10089.8745204154 0.0001313742 after 4861 LBFGS steps Proposed step size: 0.0002070100 New energy: -10089.8745204462 LBFGS step = 0.000207010 Function value and RMS = -10089.8745204462 0.0001415559 after 4862 LBFGS steps Proposed step size: 0.0000730773 New energy: -10089.8745204750 LBFGS step = 0.000073077 Function value and RMS = -10089.8745204750 0.0001041031 after 4863 LBFGS steps Proposed step size: 0.0005868168 New energy: -10089.8745204750 LBFGS step = 0.000586817 Function value and RMS = -10089.8745204750 0.0000813772 after 4864 LBFGS steps Proposed step size: 0.0002356289 New energy: -10089.8745204965 LBFGS step = 0.000235629 Function value and RMS = -10089.8745204965 0.0000969209 after 4865 LBFGS steps Proposed step size: 0.0005506366 New energy: -10089.8745206157 LBFGS step = 0.000550637 Function value and RMS = -10089.8745206157 0.0000780196 after 4866 LBFGS steps Proposed step size: 0.0004780340 New energy: -10089.8745206455 LBFGS step = 0.000478034 Function value and RMS = -10089.8745206455 0.0002046682 after 4867 LBFGS steps Proposed step size: 0.0000978682 New energy: -10089.8745206036 LBFGS step = 0.000097868 Function value and RMS = -10089.8745206036 0.0000911832 after 4868 LBFGS steps Proposed step size: 0.0000575278 New energy: -10089.8745207004 LBFGS step = 0.000057528 Function value and RMS = -10089.8745207004 0.0000651673 after 4869 LBFGS steps Proposed step size: 0.0001486254 New energy: -10089.8745206539 LBFGS step = 0.000148625 Function value and RMS = -10089.8745206539 0.0000770548 after 4870 LBFGS steps Proposed step size: 0.0004622373 New energy: -10089.8745207256 LBFGS step = 0.000462237 Function value and RMS = -10089.8745207256 0.0002038590 after 4871 LBFGS steps Proposed step size: 0.0002307865 New energy: -10089.8745206781 LBFGS step = 0.000230787 Function value and RMS = -10089.8745206781 0.0000800492 after 4872 LBFGS steps Proposed step size: 0.0001616139 New energy: -10089.8745208075 LBFGS step = 0.000161614 Function value and RMS = -10089.8745208075 0.0000642020 after 4873 LBFGS steps Proposed step size: 0.0002368980 New energy: -10089.8745208615 LBFGS step = 0.000236898 Function value and RMS = -10089.8745208615 0.0000791540 after 4874 LBFGS steps Proposed step size: 0.0003644038 New energy: -10089.8745207749 LBFGS step = 0.000364404 Function value and RMS = -10089.8745207749 0.0001415476 after 4875 LBFGS steps Proposed step size: 0.0003548744 New energy: -10089.8745207964 LBFGS step = 0.000354874 Function value and RMS = -10089.8745207964 0.0000891343 after 4876 LBFGS steps Proposed step size: 0.0001020133 New energy: -10089.8745208690 LBFGS step = 0.000102013 Function value and RMS = -10089.8745208690 0.0000700657 after 4877 LBFGS steps Proposed step size: 0.0001732611 New energy: -10089.8745208913 LBFGS step = 0.000173261 Function value and RMS = -10089.8745208913 0.0001249471 after 4878 LBFGS steps Proposed step size: 0.0001451619 New energy: -10089.8745208820 LBFGS step = 0.000145162 Function value and RMS = -10089.8745208820 0.0001015367 after 4879 LBFGS steps Proposed step size: 0.0001667656 New energy: -10089.8745208783 LBFGS step = 0.000166766 Function value and RMS = -10089.8745208783 0.0000892905 after 4880 LBFGS steps Proposed step size: 0.0004738201 New energy: -10089.8745209156 LBFGS step = 0.000473820 Function value and RMS = -10089.8745209156 0.0001310084 after 4881 LBFGS steps Proposed step size: 0.0003202148 New energy: -10089.8745210189 LBFGS step = 0.000320215 Function value and RMS = -10089.8745210189 0.0001282470 after 4882 LBFGS steps Proposed step size: 0.0000060350 New energy: -10089.8745209910 LBFGS step = 0.000006035 Function value and RMS = -10089.8745209910 0.0000842757 after 4883 LBFGS steps Proposed step size: 0.0001225400 New energy: -10089.8745210236 LBFGS step = 0.000122540 Function value and RMS = -10089.8745210236 0.0000721698 after 4884 LBFGS steps Proposed step size: 0.0001537602 New energy: -10089.8745210599 LBFGS step = 0.000153760 Function value and RMS = -10089.8745210599 0.0000867336 after 4885 LBFGS steps Proposed step size: 0.0005670256 New energy: -10089.8745210804 LBFGS step = 0.000567026 Function value and RMS = -10089.8745210804 0.0001494805 after 4886 LBFGS steps Proposed step size: 0.0001980992 New energy: -10089.8745211652 LBFGS step = 0.000198099 Function value and RMS = -10089.8745211652 0.0000855898 after 4887 LBFGS steps Proposed step size: 0.0000978199 New energy: -10089.8745211633 LBFGS step = 0.000097820 Function value and RMS = -10089.8745211633 0.0000846827 after 4888 LBFGS steps Proposed step size: 0.0002422099 New energy: -10089.8745211540 LBFGS step = 0.000242210 Function value and RMS = -10089.8745211540 0.0001070002 after 4889 LBFGS steps Proposed step size: 0.0004532381 New energy: -10089.8745212769 LBFGS step = 0.000453238 Function value and RMS = -10089.8745212769 0.0001988743 after 4890 LBFGS steps Proposed step size: 0.0000193737 New energy: -10089.8745211968 LBFGS step = 0.000019374 Function value and RMS = -10089.8745211968 0.0000791200 after 4891 LBFGS steps Proposed step size: 0.0000890043 New energy: -10089.8745212797 LBFGS step = 0.000089004 Function value and RMS = -10089.8745212797 0.0000677278 after 4892 LBFGS steps Proposed step size: 0.0001631034 New energy: -10089.8745213198 LBFGS step = 0.000163103 Function value and RMS = -10089.8745213198 0.0000798645 after 4893 LBFGS steps Proposed step size: 0.0003163516 New energy: -10089.8745212937 LBFGS step = 0.000316352 Function value and RMS = -10089.8745212937 0.0001274346 after 4894 LBFGS steps Proposed step size: 0.0005131091 New energy: -10089.8745212974 LBFGS step = 0.000513109 Function value and RMS = -10089.8745212974 0.0001185802 after 4895 LBFGS steps Proposed step size: 0.0000076122 New energy: -10089.8745213356 LBFGS step = 0.000007612 Function value and RMS = -10089.8745213356 0.0000646277 after 4896 LBFGS steps Proposed step size: 0.0000395116 New energy: -10089.8745213542 LBFGS step = 0.000039512 Function value and RMS = -10089.8745213542 0.0000771823 after 4897 LBFGS steps Proposed step size: 0.0001660444 New energy: -10089.8745213831 LBFGS step = 0.000166044 Function value and RMS = -10089.8745213831 0.0001035702 after 4898 LBFGS steps Proposed step size: 0.0003567609 New energy: -10089.8745213831 LBFGS step = 0.000356761 Function value and RMS = -10089.8745213831 0.0000958654 after 4899 LBFGS steps Proposed step size: 0.0002511708 New energy: -10089.8745215004 LBFGS step = 0.000251171 Function value and RMS = -10089.8745215004 0.0000782790 after 4900 LBFGS steps Proposed step size: 0.0002853648 New energy: -10089.8745214930 LBFGS step = 0.000285365 Function value and RMS = -10089.8745214930 0.0000848850 after 4901 LBFGS steps Proposed step size: 0.0001887152 New energy: -10089.8745214930 LBFGS step = 0.000188715 Function value and RMS = -10089.8745214930 0.0000991691 after 4902 LBFGS steps Proposed step size: 0.0001803238 New energy: -10089.8745215656 LBFGS step = 0.000180324 Function value and RMS = -10089.8745215656 0.0000880176 after 4903 LBFGS steps Proposed step size: 0.0002490242 New energy: -10089.8745215908 LBFGS step = 0.000249024 Function value and RMS = -10089.8745215908 0.0000892787 after 4904 LBFGS steps Proposed step size: 0.0000954830 New energy: -10089.8745216075 LBFGS step = 0.000095483 Function value and RMS = -10089.8745216075 0.0000780723 after 4905 LBFGS steps Proposed step size: 0.0001524539 New energy: -10089.8745216494 LBFGS step = 0.000152454 Function value and RMS = -10089.8745216494 0.0000851751 after 4906 LBFGS steps Proposed step size: 0.0003343964 New energy: -10089.8745215684 LBFGS step = 0.000334396 Function value and RMS = -10089.8745215684 0.0001293349 after 4907 LBFGS steps Proposed step size: 0.0001833194 New energy: -10089.8745216765 LBFGS step = 0.000183319 Function value and RMS = -10089.8745216765 0.0000796862 after 4908 LBFGS steps Proposed step size: 0.0002160965 New energy: -10089.8745216532 LBFGS step = 0.000216096 Function value and RMS = -10089.8745216532 0.0000801115 after 4909 LBFGS steps Proposed step size: 0.0002221765 New energy: -10089.8745216504 LBFGS step = 0.000222177 Function value and RMS = -10089.8745216504 0.0000943231 after 4910 LBFGS steps Proposed step size: 0.0004327625 New energy: -10089.8745217007 LBFGS step = 0.000432763 Function value and RMS = -10089.8745217007 0.0001847190 after 4911 LBFGS steps Proposed step size: 0.0000961227 New energy: -10089.8745216634 LBFGS step = 0.000096123 Function value and RMS = -10089.8745216634 0.0000782050 after 4912 LBFGS steps Proposed step size: 0.0000380091 New energy: -10089.8745218087 LBFGS step = 0.000038009 Function value and RMS = -10089.8745218087 0.0000681035 after 4913 LBFGS steps Proposed step size: 0.0001387288 New energy: -10089.8745218152 LBFGS step = 0.000138729 Function value and RMS = -10089.8745218152 0.0000849229 after 4914 LBFGS steps Proposed step size: 0.0003335865 New energy: -10089.8745218106 LBFGS step = 0.000333586 Function value and RMS = -10089.8745218106 0.0001445840 after 4915 LBFGS steps Proposed step size: 0.0003331492 New energy: -10089.8745219139 LBFGS step = 0.000333149 Function value and RMS = -10089.8745219139 0.0000826365 after 4916 LBFGS steps Proposed step size: 0.0002190024 New energy: -10089.8745218264 LBFGS step = 0.000219002 Function value and RMS = -10089.8745218264 0.0000664083 after 4917 LBFGS steps Proposed step size: 0.0002863395 New energy: -10089.8745218925 LBFGS step = 0.000286339 Function value and RMS = -10089.8745218925 0.0001028850 after 4918 LBFGS steps Proposed step size: 0.0002098065 New energy: -10089.8745219037 LBFGS step = 0.000209806 Function value and RMS = -10089.8745219037 0.0001161037 after 4919 LBFGS steps Proposed step size: 0.0000955593 New energy: -10089.8745220006 LBFGS step = 0.000095559 Function value and RMS = -10089.8745220006 0.0000820900 after 4920 LBFGS steps Proposed step size: 0.0001951429 New energy: -10089.8745219205 LBFGS step = 0.000195143 Function value and RMS = -10089.8745219205 0.0000879706 after 4921 LBFGS steps Proposed step size: 0.0001529468 New energy: -10089.8745219465 LBFGS step = 0.000152947 Function value and RMS = -10089.8745219465 0.0001106176 after 4922 LBFGS steps Proposed step size: 0.0001292819 New energy: -10089.8745219298 LBFGS step = 0.000129282 Function value and RMS = -10089.8745219298 0.0000909285 after 4923 LBFGS steps Proposed step size: 0.0005099138 New energy: -10089.8745220322 LBFGS step = 0.000509914 Function value and RMS = -10089.8745220322 0.0001263490 after 4924 LBFGS steps Proposed step size: 0.0002164066 New energy: -10089.8745220620 LBFGS step = 0.000216407 Function value and RMS = -10089.8745220620 0.0001247286 after 4925 LBFGS steps Proposed step size: 0.0000097438 New energy: -10089.8745220937 LBFGS step = 0.000009744 Function value and RMS = -10089.8745220937 0.0000833176 after 4926 LBFGS steps Proposed step size: 0.0001442065 New energy: -10089.8745221123 LBFGS step = 0.000144207 Function value and RMS = -10089.8745221123 0.0000680995 after 4927 LBFGS steps Proposed step size: 0.0001994584 New energy: -10089.8745221216 LBFGS step = 0.000199458 Function value and RMS = -10089.8745221216 0.0000848318 after 4928 LBFGS steps Proposed step size: 0.0006082285 New energy: -10089.8745221272 LBFGS step = 0.000608229 Function value and RMS = -10089.8745221272 0.0002460365 after 4929 LBFGS steps Proposed step size: 0.0000513955 New energy: -10089.8745222166 LBFGS step = 0.000051395 Function value and RMS = -10089.8745222166 0.0000714266 after 4930 LBFGS steps Proposed step size: 0.0000305855 New energy: -10089.8745222259 LBFGS step = 0.000030586 Function value and RMS = -10089.8745222259 0.0000612999 after 4931 LBFGS steps Proposed step size: 0.0001480761 New energy: -10089.8745221877 LBFGS step = 0.000148076 Function value and RMS = -10089.8745221877 0.0000773008 after 4932 LBFGS steps Proposed step size: 0.0002576922 New energy: -10089.8745223163 LBFGS step = 0.000257692 Function value and RMS = -10089.8745223163 0.0001424750 after 4933 LBFGS steps Proposed step size: 0.0002751086 New energy: -10089.8745222436 LBFGS step = 0.000275109 Function value and RMS = -10089.8745222436 0.0000760411 after 4934 LBFGS steps Proposed step size: 0.0001381972 New energy: -10089.8745222855 LBFGS step = 0.000138197 Function value and RMS = -10089.8745222855 0.0000609798 after 4935 LBFGS steps Proposed step size: 0.0002220625 New energy: -10089.8745223600 LBFGS step = 0.000222063 Function value and RMS = -10089.8745223600 0.0001009974 after 4936 LBFGS steps Proposed step size: 0.0001682098 New energy: -10089.8745223181 LBFGS step = 0.000168210 Function value and RMS = -10089.8745223181 0.0000956809 after 4937 LBFGS steps Proposed step size: 0.0001349211 New energy: -10089.8745222958 LBFGS step = 0.000134921 Function value and RMS = -10089.8745222958 0.0000784296 after 4938 LBFGS steps Proposed step size: 0.0003565649 New energy: -10089.8745223638 LBFGS step = 0.000356565 Function value and RMS = -10089.8745223638 0.0001475074 after 4939 LBFGS steps Proposed step size: 0.0001166430 New energy: -10089.8745223740 LBFGS step = 0.000116643 Function value and RMS = -10089.8745223740 0.0000869632 after 4940 LBFGS steps Proposed step size: 0.0000324016 New energy: -10089.8745224252 LBFGS step = 0.000032402 Function value and RMS = -10089.8745224252 0.0000744577 after 4941 LBFGS steps Proposed step size: 0.0003061613 New energy: -10089.8745224914 LBFGS step = 0.000306161 Function value and RMS = -10089.8745224914 0.0000915826 after 4942 LBFGS steps Proposed step size: 0.0003248911 New energy: -10089.8745224448 LBFGS step = 0.000324891 Function value and RMS = -10089.8745224448 0.0001861107 after 4943 LBFGS steps Proposed step size: 0.0000137613 New energy: -10089.8745225165 LBFGS step = 0.000013761 Function value and RMS = -10089.8745225165 0.0000761081 after 4944 LBFGS steps Proposed step size: 0.0000766981 New energy: -10089.8745224625 LBFGS step = 0.000076698 Function value and RMS = -10089.8745224625 0.0000533063 after 4945 LBFGS steps Proposed step size: 0.0002071527 New energy: -10089.8745224755 LBFGS step = 0.000207153 Function value and RMS = -10089.8745224755 0.0000785712 after 4946 LBFGS steps Proposed step size: 0.0002435324 New energy: -10089.8745226050 LBFGS step = 0.000243532 Function value and RMS = -10089.8745226050 0.0000841867 after 4947 LBFGS steps Proposed step size: 0.0006318337 New energy: -10089.8745225538 LBFGS step = 0.000631834 Function value and RMS = -10089.8745225538 0.0003271190 after 4948 LBFGS steps Proposed step size: 0.0000370377 New energy: -10089.8745226562 LBFGS step = 0.000037038 Function value and RMS = -10089.8745226562 0.0000761627 after 4949 LBFGS steps Proposed step size: 0.0000054478 New energy: -10089.8745226311 LBFGS step = 0.000005448 Function value and RMS = -10089.8745226311 0.0000491118 after 4950 LBFGS steps Proposed step size: 0.0001381808 New energy: -10089.8745226292 LBFGS step = 0.000138181 Function value and RMS = -10089.8745226292 0.0000661344 after 4951 LBFGS steps Proposed step size: 0.0002135198 New energy: -10089.8745226553 LBFGS step = 0.000213520 Function value and RMS = -10089.8745226553 0.0000756331 after 4952 LBFGS steps Proposed step size: 0.0007433498 New energy: -10089.8745226320 LBFGS step = 0.000743350 Function value and RMS = -10089.8745226320 0.0003408348 after 4953 LBFGS steps Proposed step size: 0.0001635416 New energy: -10089.8745226311 LBFGS step = 0.000163542 Function value and RMS = -10089.8745226311 0.0000613149 after 4954 LBFGS steps Proposed step size: 0.0000136689 New energy: -10089.8745226953 LBFGS step = 0.000013669 Function value and RMS = -10089.8745226953 0.0000525652 after 4955 LBFGS steps Proposed step size: 0.0001811539 New energy: -10089.8745226245 LBFGS step = 0.000181154 Function value and RMS = -10089.8745226245 0.0000665367 after 4956 LBFGS steps Proposed step size: 0.0003014153 New energy: -10089.8745227605 LBFGS step = 0.000301415 Function value and RMS = -10089.8745227605 0.0001534965 after 4957 LBFGS steps Proposed step size: 0.0002605516 New energy: -10089.8745227819 LBFGS step = 0.000260552 Function value and RMS = -10089.8745227819 0.0000731292 after 4958 LBFGS steps Proposed step size: 0.0001764435 New energy: -10089.8745227372 LBFGS step = 0.000176444 Function value and RMS = -10089.8745227372 0.0000565712 after 4959 LBFGS steps Proposed step size: 0.0002074948 New energy: -10089.8745228425 LBFGS step = 0.000207495 Function value and RMS = -10089.8745228425 0.0000775073 after 4960 LBFGS steps Proposed step size: 0.0003158567 New energy: -10089.8745228844 LBFGS step = 0.000315857 Function value and RMS = -10089.8745228844 0.0001372090 after 4961 LBFGS steps Proposed step size: 0.0000674558 New energy: -10089.8745228713 LBFGS step = 0.000067456 Function value and RMS = -10089.8745228713 0.0000732931 after 4962 LBFGS steps Proposed step size: 0.0001077508 New energy: -10089.8745228574 LBFGS step = 0.000107751 Function value and RMS = -10089.8745228574 0.0000649361 after 4963 LBFGS steps Proposed step size: 0.0001386063 New energy: -10089.8745228844 LBFGS step = 0.000138606 Function value and RMS = -10089.8745228844 0.0000749856 after 4964 LBFGS steps Proposed step size: 0.0003992818 New energy: -10089.8745229254 LBFGS step = 0.000399282 Function value and RMS = -10089.8745229254 0.0001868876 after 4965 LBFGS steps Proposed step size: 0.0001599725 New energy: -10089.8745229049 LBFGS step = 0.000159972 Function value and RMS = -10089.8745229049 0.0000690868 after 4966 LBFGS steps Proposed step size: 0.0000837581 New energy: -10089.8745228443 LBFGS step = 0.000083758 Function value and RMS = -10089.8745228443 0.0000579381 after 4967 LBFGS steps Proposed step size: 0.0001791894 New energy: -10089.8745229375 LBFGS step = 0.000179189 Function value and RMS = -10089.8745229375 0.0000728815 after 4968 LBFGS steps Proposed step size: 0.0002958153 New energy: -10089.8745230110 LBFGS step = 0.000295815 Function value and RMS = -10089.8745230110 0.0001166259 after 4969 LBFGS steps Proposed step size: 0.0004089158 New energy: -10089.8745230222 LBFGS step = 0.000408916 Function value and RMS = -10089.8745230222 0.0000902914 after 4970 LBFGS steps Proposed step size: 0.0001058140 New energy: -10089.8745230092 LBFGS step = 0.000105814 Function value and RMS = -10089.8745230092 0.0000612759 after 4971 LBFGS steps Proposed step size: 0.0001825539 New energy: -10089.8745230148 LBFGS step = 0.000182554 Function value and RMS = -10089.8745230148 0.0000856108 after 4972 LBFGS steps Proposed step size: 0.0001907734 New energy: -10089.8745230343 LBFGS step = 0.000190773 Function value and RMS = -10089.8745230343 0.0001325126 after 4973 LBFGS steps Proposed step size: 0.0001307936 New energy: -10089.8745230976 LBFGS step = 0.000130794 Function value and RMS = -10089.8745230976 0.0000910990 after 4974 LBFGS steps Proposed step size: 0.0004316655 New energy: -10089.8745231293 LBFGS step = 0.000431665 Function value and RMS = -10089.8745231293 0.0000723294 after 4975 LBFGS steps Proposed step size: 0.0001904584 New energy: -10089.8745230548 LBFGS step = 0.000190458 Function value and RMS = -10089.8745230548 0.0000888213 after 4976 LBFGS steps Proposed step size: 0.0003510288 New energy: -10089.8745231433 LBFGS step = 0.000351029 Function value and RMS = -10089.8745231433 0.0000797783 after 4977 LBFGS steps Proposed step size: 0.0005022041 New energy: -10089.8745231610 LBFGS step = 0.000502204 Function value and RMS = -10089.8745231610 0.0002739029 after 4978 LBFGS steps Proposed step size: 0.0000560364 New energy: -10089.8745232169 LBFGS step = 0.000056036 Function value and RMS = -10089.8745232169 0.0000747746 after 4979 LBFGS steps Proposed step size: 0.0000165898 New energy: -10089.8745232048 LBFGS step = 0.000016590 Function value and RMS = -10089.8745232048 0.0000496319 after 4980 LBFGS steps Proposed step size: 0.0001103485 New energy: -10089.8745232038 LBFGS step = 0.000110348 Function value and RMS = -10089.8745232038 0.0000637273 after 4981 LBFGS steps Proposed step size: 0.0002267692 New energy: -10089.8745232271 LBFGS step = 0.000226769 Function value and RMS = -10089.8745232271 0.0000732422 after 4982 LBFGS steps Proposed step size: 0.0006470265 New energy: -10089.8745232578 LBFGS step = 0.000647026 Function value and RMS = -10089.8745232578 0.0003124916 after 4983 LBFGS steps Proposed step size: 0.0000731573 New energy: -10089.8745232904 LBFGS step = 0.000073157 Function value and RMS = -10089.8745232904 0.0000623577 after 4984 LBFGS steps Proposed step size: 0.0000298418 New energy: -10089.8745232914 LBFGS step = 0.000029842 Function value and RMS = -10089.8745232914 0.0000496260 after 4985 LBFGS steps Proposed step size: 0.0001850303 New energy: -10089.8745233444 LBFGS step = 0.000185030 Function value and RMS = -10089.8745233444 0.0000661488 after 4986 LBFGS steps Proposed step size: 0.0002411696 New energy: -10089.8745233398 LBFGS step = 0.000241170 Function value and RMS = -10089.8745233398 0.0001129680 after 4987 LBFGS steps Proposed step size: 0.0003192431 New energy: -10089.8745233798 LBFGS step = 0.000319243 Function value and RMS = -10089.8745233798 0.0000732362 after 4988 LBFGS steps Proposed step size: 0.0001197945 New energy: -10089.8745233845 LBFGS step = 0.000119794 Function value and RMS = -10089.8745233845 0.0000593338 after 4989 LBFGS steps Proposed step size: 0.0002089372 New energy: -10089.8745233929 LBFGS step = 0.000208937 Function value and RMS = -10089.8745233929 0.0001065150 after 4990 LBFGS steps Proposed step size: 0.0001277772 New energy: -10089.8745233957 LBFGS step = 0.000127777 Function value and RMS = -10089.8745233957 0.0000860085 after 4991 LBFGS steps Proposed step size: 0.0001436011 New energy: -10089.8745234655 LBFGS step = 0.000143601 Function value and RMS = -10089.8745234655 0.0000767468 after 4992 LBFGS steps Proposed step size: 0.0003205250 New energy: -10089.8745234683 LBFGS step = 0.000320525 Function value and RMS = -10089.8745234683 0.0001081864 after 4993 LBFGS steps Proposed step size: 0.0002499907 New energy: -10089.8745235344 LBFGS step = 0.000249991 Function value and RMS = -10089.8745235344 0.0001113922 after 4994 LBFGS steps Proposed step size: 0.0000119271 New energy: -10089.8745235167 LBFGS step = 0.000011927 Function value and RMS = -10089.8745235167 0.0000716201 after 4995 LBFGS steps Proposed step size: 0.0001224852 New energy: -10089.8745235112 LBFGS step = 0.000122485 Function value and RMS = -10089.8745235112 0.0000654646 after 4996 LBFGS steps Proposed step size: 0.0001365049 New energy: -10089.8745235354 LBFGS step = 0.000136505 Function value and RMS = -10089.8745235354 0.0000744552 after 4997 LBFGS steps Proposed step size: 0.0004655122 New energy: -10089.8745235158 LBFGS step = 0.000465512 Function value and RMS = -10089.8745235158 0.0002159959 after 4998 LBFGS steps Proposed step size: 0.0001062497 New energy: -10089.8745235866 LBFGS step = 0.000106250 Function value and RMS = -10089.8745235866 0.0000673770 after 4999 LBFGS steps Proposed step size: 0.0000335764 New energy: -10089.8745236062 LBFGS step = 0.000033576 Function value and RMS = -10089.8745236062 0.0000591495 after 5000 LBFGS steps Proposed step size: 0.0001529355 New energy: -10089.8745236145 LBFGS step = 0.000152935 Function value and RMS = -10089.8745236145 0.0000730759 after 5001 LBFGS steps Proposed step size: 0.0003123805 New energy: -10089.8745236248 LBFGS step = 0.000312381 Function value and RMS = -10089.8745236248 0.0001611070 after 5002 LBFGS steps Proposed step size: 0.0001853401 New energy: -10089.8745236928 LBFGS step = 0.000185340 Function value and RMS = -10089.8745236928 0.0000829143 after 5003 LBFGS steps Proposed step size: 0.0002047273 New energy: -10089.8745237095 LBFGS step = 0.000204727 Function value and RMS = -10089.8745237095 0.0000641416 after 5004 LBFGS steps Proposed step size: 0.0002095173 New energy: -10089.8745237309 LBFGS step = 0.000209517 Function value and RMS = -10089.8745237309 0.0000822185 after 5005 LBFGS steps Proposed step size: 0.0003760904 New energy: -10089.8745237226 LBFGS step = 0.000376090 Function value and RMS = -10089.8745237226 0.0001709326 after 5006 LBFGS steps Proposed step size: 0.0000802079 New energy: -10089.8745236760 LBFGS step = 0.000080208 Function value and RMS = -10089.8745236760 0.0000755176 after 5007 LBFGS steps Proposed step size: 0.0000754690 New energy: -10089.8745238213 LBFGS step = 0.000075469 Function value and RMS = -10089.8745238213 0.0000649056 after 5008 LBFGS steps Proposed step size: 0.0001314365 New energy: -10089.8745238259 LBFGS step = 0.000131437 Function value and RMS = -10089.8745238259 0.0000734962 after 5009 LBFGS steps Proposed step size: 0.0002945208 New energy: -10089.8745238688 LBFGS step = 0.000294521 Function value and RMS = -10089.8745238688 0.0001109319 after 5010 LBFGS steps Proposed step size: 0.0004763551 New energy: -10089.8745238436 LBFGS step = 0.000476355 Function value and RMS = -10089.8745238436 0.0001253862 after 5011 LBFGS steps Proposed step size: 0.0000055493 New energy: -10089.8745239088 LBFGS step = 0.000005549 Function value and RMS = -10089.8745239088 0.0000587005 after 5012 LBFGS steps Proposed step size: 0.0000437962 New energy: -10089.8745238436 LBFGS step = 0.000043796 Function value and RMS = -10089.8745238436 0.0000660337 after 5013 LBFGS steps Proposed step size: 0.0001374196 New energy: -10089.8745239517 LBFGS step = 0.000137420 Function value and RMS = -10089.8745239517 0.0000823626 after 5014 LBFGS steps Proposed step size: 0.0004016207 New energy: -10089.8745239163 LBFGS step = 0.000401621 Function value and RMS = -10089.8745239163 0.0001966425 after 5015 LBFGS steps Proposed step size: 0.0001069767 New energy: -10089.8745239023 LBFGS step = 0.000106977 Function value and RMS = -10089.8745239023 0.0000671076 after 5016 LBFGS steps Proposed step size: 0.0000757209 New energy: -10089.8745239601 LBFGS step = 0.000075721 Function value and RMS = -10089.8745239601 0.0000581230 after 5017 LBFGS steps Proposed step size: 0.0001739479 New energy: -10089.8745239833 LBFGS step = 0.000173948 Function value and RMS = -10089.8745239833 0.0000749846 after 5018 LBFGS steps Proposed step size: 0.0002899375 New energy: -10089.8745239498 LBFGS step = 0.000289938 Function value and RMS = -10089.8745239498 0.0001190280 after 5019 LBFGS steps Proposed step size: 0.0003168460 New energy: -10089.8745241137 LBFGS step = 0.000316846 Function value and RMS = -10089.8745241137 0.0000842526 after 5020 LBFGS steps Proposed step size: 0.0000783821 New energy: -10089.8745240420 LBFGS step = 0.000078382 Function value and RMS = -10089.8745240420 0.0000596254 after 5021 LBFGS steps Proposed step size: 0.0001194804 New energy: -10089.8745240793 LBFGS step = 0.000119480 Function value and RMS = -10089.8745240793 0.0000831780 after 5022 LBFGS steps Proposed step size: 0.0001001241 New energy: -10089.8745241035 LBFGS step = 0.000100124 Function value and RMS = -10089.8745241035 0.0000893075 after 5023 LBFGS steps Proposed step size: 0.0001812310 New energy: -10089.8745240783 LBFGS step = 0.000181231 Function value and RMS = -10089.8745240783 0.0000818760 after 5024 LBFGS steps Proposed step size: 0.0004010256 New energy: -10089.8745241705 LBFGS step = 0.000401026 Function value and RMS = -10089.8745241705 0.0001522574 after 5025 LBFGS steps Proposed step size: 0.0001784488 New energy: -10089.8745240914 LBFGS step = 0.000178449 Function value and RMS = -10089.8745240914 0.0000757059 after 5026 LBFGS steps Proposed step size: 0.0000470885 New energy: -10089.8745241631 LBFGS step = 0.000047088 Function value and RMS = -10089.8745241631 0.0000685776 after 5027 LBFGS steps Proposed step size: 0.0001873638 New energy: -10089.8745242059 LBFGS step = 0.000187364 Function value and RMS = -10089.8745242059 0.0000873319 after 5028 LBFGS steps Proposed step size: 0.0002858835 New energy: -10089.8745242506 LBFGS step = 0.000285883 Function value and RMS = -10089.8745242506 0.0001694207 after 5029 LBFGS steps Proposed step size: 0.0000207587 New energy: -10089.8745241594 LBFGS step = 0.000020759 Function value and RMS = -10089.8745241594 0.0000799165 after 5030 LBFGS steps Proposed step size: 0.0001226945 New energy: -10089.8745242413 LBFGS step = 0.000122695 Function value and RMS = -10089.8745242413 0.0000605734 after 5031 LBFGS steps Proposed step size: 0.0001969518 New energy: -10089.8745242693 LBFGS step = 0.000196952 Function value and RMS = -10089.8745242693 0.0000784204 after 5032 LBFGS steps Proposed step size: 0.0002887132 New energy: -10089.8745243177 LBFGS step = 0.000288713 Function value and RMS = -10089.8745243177 0.0000818414 after 5033 LBFGS steps Proposed step size: 0.0006983497 New energy: -10089.8745241901 LBFGS step = 0.000698350 Function value and RMS = -10089.8745241901 0.0004056374 after 5034 LBFGS steps Proposed step size: 0.0002285879 New energy: -10089.8745243009 LBFGS step = 0.000228588 Function value and RMS = -10089.8745243009 0.0000656729 after 5035 LBFGS steps Proposed step size: 0.0000064946 New energy: -10089.8745243382 LBFGS step = 0.000006495 Function value and RMS = -10089.8745243382 0.0000517321 after 5036 LBFGS steps Proposed step size: 0.0001333515 New energy: -10089.8745243447 LBFGS step = 0.000133352 Function value and RMS = -10089.8745243447 0.0000674408 after 5037 LBFGS steps Proposed step size: 0.0002335372 New energy: -10089.8745243791 LBFGS step = 0.000233537 Function value and RMS = -10089.8745243791 0.0000871375 after 5038 LBFGS steps Proposed step size: 0.0006383870 New energy: -10089.8745244090 LBFGS step = 0.000638387 Function value and RMS = -10089.8745244090 0.0002081604 after 5039 LBFGS steps Proposed step size: 0.0000507741 New energy: -10089.8745244313 LBFGS step = 0.000050774 Function value and RMS = -10089.8745244313 0.0000599551 after 5040 LBFGS steps Proposed step size: 0.0000195336 New energy: -10089.8745244043 LBFGS step = 0.000019534 Function value and RMS = -10089.8745244043 0.0000573331 after 5041 LBFGS steps Proposed step size: 0.0001400909 New energy: -10089.8745244630 LBFGS step = 0.000140091 Function value and RMS = -10089.8745244630 0.0000745232 after 5042 LBFGS steps Proposed step size: 0.0003210051 New energy: -10089.8745244434 LBFGS step = 0.000321005 Function value and RMS = -10089.8745244434 0.0001663556 after 5043 LBFGS steps Proposed step size: 0.0001795897 New energy: -10089.8745244425 LBFGS step = 0.000179590 Function value and RMS = -10089.8745244425 0.0000738868 after 5044 LBFGS steps Proposed step size: 0.0001257293 New energy: -10089.8745244695 LBFGS step = 0.000125729 Function value and RMS = -10089.8745244695 0.0000556570 after 5045 LBFGS steps Proposed step size: 0.0001683517 New energy: -10089.8745245300 LBFGS step = 0.000168352 Function value and RMS = -10089.8745245300 0.0000695257 after 5046 LBFGS steps Proposed step size: 0.0002360531 New energy: -10089.8745245850 LBFGS step = 0.000236053 Function value and RMS = -10089.8745245850 0.0001137066 after 5047 LBFGS steps Proposed step size: 0.0002119636 New energy: -10089.8745246213 LBFGS step = 0.000211964 Function value and RMS = -10089.8745246213 0.0000731675 after 5048 LBFGS steps Proposed step size: 0.0001145884 New energy: -10089.8745245831 LBFGS step = 0.000114588 Function value and RMS = -10089.8745245831 0.0000567749 after 5049 LBFGS steps Proposed step size: 0.0001221894 New energy: -10089.8745245980 LBFGS step = 0.000122189 Function value and RMS = -10089.8745245980 0.0000994649 after 5050 LBFGS steps Proposed step size: 0.0000885028 New energy: -10089.8745246241 LBFGS step = 0.000088503 Function value and RMS = -10089.8745246241 0.0000769345 after 5051 LBFGS steps Proposed step size: 0.0001046789 New energy: -10089.8745247023 LBFGS step = 0.000104679 Function value and RMS = -10089.8745247023 0.0000701787 after 5052 LBFGS steps Proposed step size: 0.0002497896 New energy: -10089.8745246120 LBFGS step = 0.000249790 Function value and RMS = -10089.8745246120 0.0000873379 after 5053 LBFGS steps Proposed step size: 0.0002653998 New energy: -10089.8745246669 LBFGS step = 0.000265400 Function value and RMS = -10089.8745246669 0.0001297074 after 5054 LBFGS steps Proposed step size: 0.0000087883 New energy: -10089.8745246455 LBFGS step = 0.000008788 Function value and RMS = -10089.8745246455 0.0000677226 after 5055 LBFGS steps Proposed step size: 0.0000667846 New energy: -10089.8745246921 LBFGS step = 0.000066785 Function value and RMS = -10089.8745246921 0.0000570724 after 5056 LBFGS steps Proposed step size: 0.0001042860 New energy: -10089.8745247079 LBFGS step = 0.000104286 Function value and RMS = -10089.8745247079 0.0000667752 after 5057 LBFGS steps Proposed step size: 0.0002233062 New energy: -10089.8745247182 LBFGS step = 0.000223306 Function value and RMS = -10089.8745247182 0.0000790482 after 5058 LBFGS steps Proposed step size: 0.0005101564 New energy: -10089.8745246353 LBFGS step = 0.000510156 Function value and RMS = -10089.8745246353 0.0002763387 after 5059 LBFGS steps Proposed step size: 0.0001386439 New energy: -10089.8745246977 LBFGS step = 0.000138644 Function value and RMS = -10089.8745246977 0.0000567809 after 5060 LBFGS steps Proposed step size: 0.0000032612 New energy: -10089.8745247638 LBFGS step = 0.000003261 Function value and RMS = -10089.8745247638 0.0000468871 after 5061 LBFGS steps Proposed step size: 0.0000966529 New energy: -10089.8745247787 LBFGS step = 0.000096653 Function value and RMS = -10089.8745247787 0.0000634295 after 5062 LBFGS steps Proposed step size: 0.0001606961 New energy: -10089.8745248262 LBFGS step = 0.000160696 Function value and RMS = -10089.8745248262 0.0001167893 after 5063 LBFGS steps Proposed step size: 0.0002078946 New energy: -10089.8745247414 LBFGS step = 0.000207895 Function value and RMS = -10089.8745247414 0.0000711730 after 5064 LBFGS steps Proposed step size: 0.0001674163 New energy: -10089.8745248392 LBFGS step = 0.000167416 Function value and RMS = -10089.8745248392 0.0000552738 after 5065 LBFGS steps Proposed step size: 0.0002002021 New energy: -10089.8745248308 LBFGS step = 0.000200202 Function value and RMS = -10089.8745248308 0.0000964977 after 5066 LBFGS steps Proposed step size: 0.0001343655 New energy: -10089.8745248914 LBFGS step = 0.000134365 Function value and RMS = -10089.8745248914 0.0000841715 after 5067 LBFGS steps Proposed step size: 0.0000610459 New energy: -10089.8745249035 LBFGS step = 0.000061046 Function value and RMS = -10089.8745249035 0.0000680210 after 5068 LBFGS steps Proposed step size: 0.0001477271 New energy: -10089.8745248793 LBFGS step = 0.000147727 Function value and RMS = -10089.8745248793 0.0001037746 after 5069 LBFGS steps Proposed step size: 0.0001389151 New energy: -10089.8745249249 LBFGS step = 0.000138915 Function value and RMS = -10089.8745249249 0.0000900675 after 5070 LBFGS steps Proposed step size: 0.0000455958 New energy: -10089.8745248644 LBFGS step = 0.000045596 Function value and RMS = -10089.8745248644 0.0000668132 after 5071 LBFGS steps Proposed step size: 0.0002701610 New energy: -10089.8745249370 LBFGS step = 0.000270161 Function value and RMS = -10089.8745249370 0.0000667284 after 5072 LBFGS steps Proposed step size: 0.0001161570 New energy: -10089.8745249603 LBFGS step = 0.000116157 Function value and RMS = -10089.8745249603 0.0000942285 after 5073 LBFGS steps Proposed step size: 0.0000759572 New energy: -10089.8745248830 LBFGS step = 0.000075957 Function value and RMS = -10089.8745248830 0.0000767848 after 5074 LBFGS steps Proposed step size: 0.0002276595 New energy: -10089.8745249500 LBFGS step = 0.000227659 Function value and RMS = -10089.8745249500 0.0001086933 after 5075 LBFGS steps Proposed step size: 0.0000813232 New energy: -10089.8745249473 LBFGS step = 0.000081323 Function value and RMS = -10089.8745249473 0.0000792750 after 5076 LBFGS steps Proposed step size: 0.0000180672 New energy: -10089.8745249817 LBFGS step = 0.000018067 Function value and RMS = -10089.8745249817 0.0000674311 after 5077 LBFGS steps Proposed step size: 0.0002298289 New energy: -10089.8745250013 LBFGS step = 0.000229829 Function value and RMS = -10089.8745250013 0.0001102903 after 5078 LBFGS steps Proposed step size: 0.0002130334 New energy: -10089.8745250273 LBFGS step = 0.000213033 Function value and RMS = -10089.8745250273 0.0001224632 after 5079 LBFGS steps Proposed step size: 0.0000201661 New energy: -10089.8745250758 LBFGS step = 0.000020166 Function value and RMS = -10089.8745250758 0.0000583580 after 5080 LBFGS steps Proposed step size: 0.0000482504 New energy: -10089.8745250739 LBFGS step = 0.000048250 Function value and RMS = -10089.8745250739 0.0000422368 after 5081 LBFGS steps Proposed step size: 0.0001256508 New energy: -10089.8745250860 LBFGS step = 0.000125651 Function value and RMS = -10089.8745250860 0.0000641290 after 5082 LBFGS steps Proposed step size: 0.0001766000 New energy: -10089.8745251130 LBFGS step = 0.000176600 Function value and RMS = -10089.8745251130 0.0000727158 after 5083 LBFGS steps Proposed step size: 0.0005180749 New energy: -10089.8745250991 LBFGS step = 0.000518075 Function value and RMS = -10089.8745250991 0.0002976039 after 5084 LBFGS steps Proposed step size: 0.0001229323 New energy: -10089.8745251261 LBFGS step = 0.000122932 Function value and RMS = -10089.8745251261 0.0000642084 after 5085 LBFGS steps Proposed step size: 0.0000065669 New energy: -10089.8745251214 LBFGS step = 0.000006567 Function value and RMS = -10089.8745251214 0.0000436375 after 5086 LBFGS steps Proposed step size: 0.0001257528 New energy: -10089.8745251885 LBFGS step = 0.000125753 Function value and RMS = -10089.8745251885 0.0000609174 after 5087 LBFGS steps Proposed step size: 0.0001658053 New energy: -10089.8745252257 LBFGS step = 0.000165805 Function value and RMS = -10089.8745252257 0.0000740520 after 5088 LBFGS steps Proposed step size: 0.0005436442 New energy: -10089.8745252294 LBFGS step = 0.000543644 Function value and RMS = -10089.8745252294 0.0001970953 after 5089 LBFGS steps Proposed step size: 0.0000873190 New energy: -10089.8745252015 LBFGS step = 0.000087319 Function value and RMS = -10089.8745252015 0.0000512545 after 5090 LBFGS steps Proposed step size: 0.0000088398 New energy: -10089.8745252099 LBFGS step = 0.000008840 Function value and RMS = -10089.8745252099 0.0000488244 after 5091 LBFGS steps Proposed step size: 0.0000852155 New energy: -10089.8745252695 LBFGS step = 0.000085215 Function value and RMS = -10089.8745252695 0.0000643432 after 5092 LBFGS steps Proposed step size: 0.0002155918 New energy: -10089.8745252369 LBFGS step = 0.000215592 Function value and RMS = -10089.8745252369 0.0001811622 after 5093 LBFGS steps Proposed step size: 0.0000961062 New energy: -10089.8745252322 LBFGS step = 0.000096106 Function value and RMS = -10089.8745252322 0.0000668020 after 5094 LBFGS steps Proposed step size: 0.0001058052 New energy: -10089.8745252369 LBFGS step = 0.000105805 Function value and RMS = -10089.8745252369 0.0000492400 after 5095 LBFGS steps Proposed step size: 0.0001604576 New energy: -10089.8745253263 LBFGS step = 0.000160458 Function value and RMS = -10089.8745253263 0.0000625966 after 5096 LBFGS steps Proposed step size: 0.0002067326 New energy: -10089.8745252807 LBFGS step = 0.000206733 Function value and RMS = -10089.8745252807 0.0000728173 after 5097 LBFGS steps Proposed step size: 0.0004636689 New energy: -10089.8745252499 LBFGS step = 0.000463669 Function value and RMS = -10089.8745252499 0.0003038165 after 5098 LBFGS steps Proposed step size: 0.0000946631 New energy: -10089.8745253198 LBFGS step = 0.000094663 Function value and RMS = -10089.8745253198 0.0000631157 after 5099 LBFGS steps Proposed step size: 0.0000243678 New energy: -10089.8745253431 LBFGS step = 0.000024368 Function value and RMS = -10089.8745253431 0.0000477124 after 5100 LBFGS steps Proposed step size: 0.0000584390 New energy: -10089.8745253943 LBFGS step = 0.000058439 Function value and RMS = -10089.8745253943 0.0000628933 after 5101 LBFGS steps Proposed step size: 0.0001676346 New energy: -10089.8745253617 LBFGS step = 0.000167635 Function value and RMS = -10089.8745253617 0.0000821485 after 5102 LBFGS steps Proposed step size: 0.0004424023 New energy: -10089.8745253822 LBFGS step = 0.000442402 Function value and RMS = -10089.8745253822 0.0001665018 after 5103 LBFGS steps Proposed step size: 0.0000225708 New energy: -10089.8745254334 LBFGS step = 0.000022571 Function value and RMS = -10089.8745254334 0.0000546007 after 5104 LBFGS steps Proposed step size: 0.0000508302 New energy: -10089.8745254455 LBFGS step = 0.000050830 Function value and RMS = -10089.8745254455 0.0000547609 after 5105 LBFGS steps Proposed step size: 0.0001323661 New energy: -10089.8745254325 LBFGS step = 0.000132366 Function value and RMS = -10089.8745254325 0.0000709098 after 5106 LBFGS steps Proposed step size: 0.0002502643 New energy: -10089.8745254902 LBFGS step = 0.000250264 Function value and RMS = -10089.8745254902 0.0001448079 after 5107 LBFGS steps Proposed step size: 0.0001765769 New energy: -10089.8745254707 LBFGS step = 0.000176577 Function value and RMS = -10089.8745254707 0.0000688014 after 5108 LBFGS steps Proposed step size: 0.0000740196 New energy: -10089.8745254688 LBFGS step = 0.000074020 Function value and RMS = -10089.8745254688 0.0000515653 after 5109 LBFGS steps Proposed step size: 0.0001007362 New energy: -10089.8745255955 LBFGS step = 0.000100736 Function value and RMS = -10089.8745255955 0.0000655390 after 5110 LBFGS steps Proposed step size: 0.0001720990 New energy: -10089.8745255312 LBFGS step = 0.000172099 Function value and RMS = -10089.8745255312 0.0001113206 after 5111 LBFGS steps Proposed step size: 0.0001045497 New energy: -10089.8745254921 LBFGS step = 0.000104550 Function value and RMS = -10089.8745254921 0.0000653517 after 5112 LBFGS steps Proposed step size: 0.0001290201 New energy: -10089.8745256113 LBFGS step = 0.000129020 Function value and RMS = -10089.8745256113 0.0000506742 after 5113 LBFGS steps Proposed step size: 0.0001156532 New energy: -10089.8745255489 LBFGS step = 0.000115653 Function value and RMS = -10089.8745255489 0.0000663065 after 5114 LBFGS steps Proposed step size: 0.0001957571 New energy: -10089.8745255722 LBFGS step = 0.000195757 Function value and RMS = -10089.8745255722 0.0000954402 after 5115 LBFGS steps Proposed step size: 0.0001064611 New energy: -10089.8745255927 LBFGS step = 0.000106461 Function value and RMS = -10089.8745255927 0.0000630342 after 5116 LBFGS steps Proposed step size: 0.0000934083 New energy: -10089.8745256085 LBFGS step = 0.000093408 Function value and RMS = -10089.8745256085 0.0000568832 after 5117 LBFGS steps Proposed step size: 0.0000998496 New energy: -10089.8745255871 LBFGS step = 0.000099850 Function value and RMS = -10089.8745255871 0.0000811449 after 5118 LBFGS steps Proposed step size: 0.0001137453 New energy: -10089.8745256122 LBFGS step = 0.000113745 Function value and RMS = -10089.8745256122 0.0000692067 after 5119 LBFGS steps Proposed step size: 0.0001459413 New energy: -10089.8745256653 LBFGS step = 0.000145941 Function value and RMS = -10089.8745256653 0.0000623432 after 5120 LBFGS steps Proposed step size: 0.0002144418 New energy: -10089.8745257249 LBFGS step = 0.000214442 Function value and RMS = -10089.8745257249 0.0001140777 after 5121 LBFGS steps Proposed step size: 0.0000401210 New energy: -10089.8745256839 LBFGS step = 0.000040121 Function value and RMS = -10089.8745256839 0.0000594725 after 5122 LBFGS steps Proposed step size: 0.0000457164 New energy: -10089.8745256979 LBFGS step = 0.000045716 Function value and RMS = -10089.8745256979 0.0000589174 after 5123 LBFGS steps Proposed step size: 0.0001144032 New energy: -10089.8745256830 LBFGS step = 0.000114403 Function value and RMS = -10089.8745256830 0.0000703394 after 5124 LBFGS steps Proposed step size: 0.0001987320 New energy: -10089.8745256718 LBFGS step = 0.000198732 Function value and RMS = -10089.8745256718 0.0001248471 after 5125 LBFGS steps Proposed step size: 0.0001644985 New energy: -10089.8745256951 LBFGS step = 0.000164499 Function value and RMS = -10089.8745256951 0.0000625582 after 5126 LBFGS steps Proposed step size: 0.0000990607 New energy: -10089.8745257957 LBFGS step = 0.000099061 Function value and RMS = -10089.8745257957 0.0000519678 after 5127 LBFGS steps Proposed step size: 0.0001324609 New energy: -10089.8745257352 LBFGS step = 0.000132461 Function value and RMS = -10089.8745257352 0.0000736596 after 5128 LBFGS steps Proposed step size: 0.0001800480 New energy: -10089.8745257352 LBFGS step = 0.000180048 Function value and RMS = -10089.8745257352 0.0001154665 after 5129 LBFGS steps Proposed step size: 0.0000636283 New energy: -10089.8745258162 LBFGS step = 0.000063628 Function value and RMS = -10089.8745258162 0.0000664746 after 5130 LBFGS steps Proposed step size: 0.0001084106 New energy: -10089.8745258432 LBFGS step = 0.000108411 Function value and RMS = -10089.8745258432 0.0000592762 after 5131 LBFGS steps Proposed step size: 0.0001081194 New energy: -10089.8745258562 LBFGS step = 0.000108119 Function value and RMS = -10089.8745258562 0.0000742211 after 5132 LBFGS steps Proposed step size: 0.0002823877 New energy: -10089.8745258842 LBFGS step = 0.000282388 Function value and RMS = -10089.8745258842 0.0001268867 after 5133 LBFGS steps Proposed step size: 0.0001209678 New energy: -10089.8745258041 LBFGS step = 0.000120968 Function value and RMS = -10089.8745258041 0.0000642197 after 5134 LBFGS steps Proposed step size: 0.0000649509 New energy: -10089.8745258553 LBFGS step = 0.000064951 Function value and RMS = -10089.8745258553 0.0000587706 after 5135 LBFGS steps Proposed step size: 0.0001134133 New energy: -10089.8745259512 LBFGS step = 0.000113413 Function value and RMS = -10089.8745259512 0.0000720503 after 5136 LBFGS steps Proposed step size: 0.0002003234 New energy: -10089.8745259391 LBFGS step = 0.000200323 Function value and RMS = -10089.8745259391 0.0001290481 after 5137 LBFGS steps Proposed step size: 0.0001010122 New energy: -10089.8745259829 LBFGS step = 0.000101012 Function value and RMS = -10089.8745259829 0.0000676416 after 5138 LBFGS steps Proposed step size: 0.0001093317 New energy: -10089.8745258981 LBFGS step = 0.000109332 Function value and RMS = -10089.8745258981 0.0000558457 after 5139 LBFGS steps Proposed step size: 0.0001140785 New energy: -10089.8745259261 LBFGS step = 0.000114078 Function value and RMS = -10089.8745259261 0.0000682251 after 5140 LBFGS steps Proposed step size: 0.0002265134 New energy: -10089.8745259577 LBFGS step = 0.000226513 Function value and RMS = -10089.8745259577 0.0001273234 after 5141 LBFGS steps Proposed step size: 0.0001407948 New energy: -10089.8745259829 LBFGS step = 0.000140795 Function value and RMS = -10089.8745259829 0.0000661740 after 5142 LBFGS steps Proposed step size: 0.0000636948 New energy: -10089.8745259810 LBFGS step = 0.000063695 Function value and RMS = -10089.8745259810 0.0000542453 after 5143 LBFGS steps Proposed step size: 0.0001016685 New energy: -10089.8745260164 LBFGS step = 0.000101669 Function value and RMS = -10089.8745260164 0.0000712569 after 5144 LBFGS steps Proposed step size: 0.0001884078 New energy: -10089.8745259997 LBFGS step = 0.000188408 Function value and RMS = -10089.8745259997 0.0001134042 after 5145 LBFGS steps Proposed step size: 0.0001350666 New energy: -10089.8745260844 LBFGS step = 0.000135067 Function value and RMS = -10089.8745260844 0.0000758530 after 5146 LBFGS steps Proposed step size: 0.0001999073 New energy: -10089.8745260099 LBFGS step = 0.000199907 Function value and RMS = -10089.8745260099 0.0000659974 after 5147 LBFGS steps Proposed step size: 0.0001519098 New energy: -10089.8745260434 LBFGS step = 0.000151910 Function value and RMS = -10089.8745260434 0.0000893387 after 5148 LBFGS steps Proposed step size: 0.0001160781 New energy: -10089.8745261077 LBFGS step = 0.000116078 Function value and RMS = -10089.8745261077 0.0000709520 after 5149 LBFGS steps Proposed step size: 0.0002276143 New energy: -10089.8745261552 LBFGS step = 0.000227614 Function value and RMS = -10089.8745261552 0.0000902051 after 5150 LBFGS steps Proposed step size: 0.0001480776 New energy: -10089.8745261263 LBFGS step = 0.000148078 Function value and RMS = -10089.8745261263 0.0000911339 after 5151 LBFGS steps Proposed step size: 0.0000244127 New energy: -10089.8745261943 LBFGS step = 0.000024413 Function value and RMS = -10089.8745261943 0.0000640228 after 5152 LBFGS steps Proposed step size: 0.0001220006 New energy: -10089.8745261012 LBFGS step = 0.000122001 Function value and RMS = -10089.8745261012 0.0000630066 after 5153 LBFGS steps Proposed step size: 0.0001580565 New energy: -10089.8745261589 LBFGS step = 0.000158056 Function value and RMS = -10089.8745261589 0.0000938328 after 5154 LBFGS steps Proposed step size: 0.0001852046 New energy: -10089.8745262185 LBFGS step = 0.000185205 Function value and RMS = -10089.8745262185 0.0000746237 after 5155 LBFGS steps Proposed step size: 0.0002752631 New energy: -10089.8745262250 LBFGS step = 0.000275263 Function value and RMS = -10089.8745262250 0.0001082297 after 5156 LBFGS steps Proposed step size: 0.0002059900 New energy: -10089.8745262809 LBFGS step = 0.000205990 Function value and RMS = -10089.8745262809 0.0000764101 after 5157 LBFGS steps Proposed step size: 0.0000175907 New energy: -10089.8745262846 LBFGS step = 0.000017591 Function value and RMS = -10089.8745262846 0.0000647384 after 5158 LBFGS steps Proposed step size: 0.0001306035 New energy: -10089.8745262427 LBFGS step = 0.000130603 Function value and RMS = -10089.8745262427 0.0001105047 after 5159 LBFGS steps Proposed step size: 0.0001840412 New energy: -10089.8745262697 LBFGS step = 0.000184041 Function value and RMS = -10089.8745262697 0.0001106271 after 5160 LBFGS steps Proposed step size: 0.0000621272 New energy: -10089.8745262828 LBFGS step = 0.000062127 Function value and RMS = -10089.8745262828 0.0000695668 after 5161 LBFGS steps Proposed step size: 0.0002386044 New energy: -10089.8745262381 LBFGS step = 0.000238604 Function value and RMS = -10089.8745262381 0.0000551248 after 5162 LBFGS steps Proposed step size: 0.0001676966 New energy: -10089.8745263377 LBFGS step = 0.000167697 Function value and RMS = -10089.8745263377 0.0000759940 after 5163 LBFGS steps Proposed step size: 0.0003237612 New energy: -10089.8745263368 LBFGS step = 0.000323761 Function value and RMS = -10089.8745263368 0.0000813906 after 5164 LBFGS steps Proposed step size: 0.0001282524 New energy: -10089.8745263498 LBFGS step = 0.000128252 Function value and RMS = -10089.8745263498 0.0000784931 after 5165 LBFGS steps Proposed step size: 0.0000710122 New energy: -10089.8745264206 LBFGS step = 0.000071012 Function value and RMS = -10089.8745264206 0.0000677610 after 5166 LBFGS steps Proposed step size: 0.0000857733 New energy: -10089.8745264122 LBFGS step = 0.000085773 Function value and RMS = -10089.8745264122 0.0000818550 after 5167 LBFGS steps Proposed step size: 0.0001609409 New energy: -10089.8745264718 LBFGS step = 0.000160941 Function value and RMS = -10089.8745264718 0.0000874155 after 5168 LBFGS steps Proposed step size: 0.0001910453 New energy: -10089.8745264532 LBFGS step = 0.000191045 Function value and RMS = -10089.8745264532 0.0000669617 after 5169 LBFGS steps Proposed step size: 0.0002665548 New energy: -10089.8745264709 LBFGS step = 0.000266555 Function value and RMS = -10089.8745264709 0.0000680381 after 5170 LBFGS steps Proposed step size: 0.0002074010 New energy: -10089.8745264709 LBFGS step = 0.000207401 Function value and RMS = -10089.8745264709 0.0001057928 after 5171 LBFGS steps Proposed step size: 0.0000890898 New energy: -10089.8745265305 LBFGS step = 0.000089090 Function value and RMS = -10089.8745265305 0.0000670914 after 5172 LBFGS steps Proposed step size: 0.0000928760 New energy: -10089.8745265417 LBFGS step = 0.000092876 Function value and RMS = -10089.8745265417 0.0000615190 after 5173 LBFGS steps Proposed step size: 0.0001032771 New energy: -10089.8745264644 LBFGS step = 0.000103277 Function value and RMS = -10089.8745264644 0.0000758049 after 5174 LBFGS steps Proposed step size: 0.0002410718 New energy: -10089.8745265873 LBFGS step = 0.000241072 Function value and RMS = -10089.8745265873 0.0000703478 after 5175 LBFGS steps Proposed step size: 0.0002728619 New energy: -10089.8745265268 LBFGS step = 0.000272862 Function value and RMS = -10089.8745265268 0.0001334929 after 5176 LBFGS steps Proposed step size: 0.0000712789 New energy: -10089.8745265305 LBFGS step = 0.000071279 Function value and RMS = -10089.8745265305 0.0000605195 after 5177 LBFGS steps Proposed step size: 0.0000701417 New energy: -10089.8745265873 LBFGS step = 0.000070142 Function value and RMS = -10089.8745265873 0.0000557618 after 5178 LBFGS steps Proposed step size: 0.0001278990 New energy: -10089.8745265687 LBFGS step = 0.000127899 Function value and RMS = -10089.8745265687 0.0000664386 after 5179 LBFGS steps Proposed step size: 0.0002977401 New energy: -10089.8745265808 LBFGS step = 0.000297740 Function value and RMS = -10089.8745265808 0.0001602342 after 5180 LBFGS steps Proposed step size: 0.0001395504 New energy: -10089.8745266506 LBFGS step = 0.000139550 Function value and RMS = -10089.8745266506 0.0000652844 after 5181 LBFGS steps Proposed step size: 0.0000667535 New energy: -10089.8745266926 LBFGS step = 0.000066754 Function value and RMS = -10089.8745266926 0.0000517911 after 5182 LBFGS steps Proposed step size: 0.0001419754 New energy: -10089.8745267112 LBFGS step = 0.000141975 Function value and RMS = -10089.8745267112 0.0000659868 after 5183 LBFGS steps Proposed step size: 0.0002423494 New energy: -10089.8745266665 LBFGS step = 0.000242349 Function value and RMS = -10089.8745266665 0.0001166742 after 5184 LBFGS steps Proposed step size: 0.0001971193 New energy: -10089.8745267624 LBFGS step = 0.000197119 Function value and RMS = -10089.8745267624 0.0000682571 after 5185 LBFGS steps Proposed step size: 0.0001538687 New energy: -10089.8745267661 LBFGS step = 0.000153869 Function value and RMS = -10089.8745267661 0.0000528493 after 5186 LBFGS steps Proposed step size: 0.0001737624 New energy: -10089.8745267354 LBFGS step = 0.000173762 Function value and RMS = -10089.8745267354 0.0000831963 after 5187 LBFGS steps Proposed step size: 0.0001748406 New energy: -10089.8745267848 LBFGS step = 0.000174841 Function value and RMS = -10089.8745267848 0.0000862282 after 5188 LBFGS steps Proposed step size: 0.0000740204 New energy: -10089.8745267494 LBFGS step = 0.000074020 Function value and RMS = -10089.8745267494 0.0000618947 after 5189 LBFGS steps Proposed step size: 0.0001716437 New energy: -10089.8745267615 LBFGS step = 0.000171644 Function value and RMS = -10089.8745267615 0.0000824557 after 5190 LBFGS steps Proposed step size: 0.0001100628 New energy: -10089.8745267577 LBFGS step = 0.000110063 Function value and RMS = -10089.8745267577 0.0000911122 after 5191 LBFGS steps Proposed step size: 0.0000501026 New energy: -10089.8745268025 LBFGS step = 0.000050103 Function value and RMS = -10089.8745268025 0.0000713254 after 5192 LBFGS steps Proposed step size: 0.0002745496 New energy: -10089.8745268127 LBFGS step = 0.000274550 Function value and RMS = -10089.8745268127 0.0000782150 after 5193 LBFGS steps Proposed step size: 0.0001175078 New energy: -10089.8745268397 LBFGS step = 0.000117508 Function value and RMS = -10089.8745268397 0.0001068279 after 5194 LBFGS steps Proposed step size: 0.0000210992 New energy: -10089.8745268546 LBFGS step = 0.000021099 Function value and RMS = -10089.8745268546 0.0000716834 after 5195 LBFGS steps Proposed step size: 0.0001459692 New energy: -10089.8745268518 LBFGS step = 0.000145969 Function value and RMS = -10089.8745268518 0.0000563497 after 5196 LBFGS steps Proposed step size: 0.0001027593 New energy: -10089.8745268863 LBFGS step = 0.000102759 Function value and RMS = -10089.8745268863 0.0000631839 after 5197 LBFGS steps Proposed step size: 0.0003711350 New energy: -10089.8745269608 LBFGS step = 0.000371135 Function value and RMS = -10089.8745269608 0.0002686751 after 5198 LBFGS steps Proposed step size: 0.0000134100 New energy: -10089.8745269524 LBFGS step = 0.000013410 Function value and RMS = -10089.8745269524 0.0000565924 after 5199 LBFGS steps Proposed step size: 0.0000040070 New energy: -10089.8745270111 LBFGS step = 0.000004007 Function value and RMS = -10089.8745270111 0.0000437707 after 5200 LBFGS steps Proposed step size: 0.0000745816 New energy: -10089.8745269403 LBFGS step = 0.000074582 Function value and RMS = -10089.8745269403 0.0000544700 after 5201 LBFGS steps Proposed step size: 0.0001282392 New energy: -10089.8745269831 LBFGS step = 0.000128239 Function value and RMS = -10089.8745269831 0.0000884164 after 5202 LBFGS steps Proposed step size: 0.0002109022 New energy: -10089.8745269822 LBFGS step = 0.000210902 Function value and RMS = -10089.8745269822 0.0000720419 after 5203 LBFGS steps Proposed step size: 0.0000784733 New energy: -10089.8745270092 LBFGS step = 0.000078473 Function value and RMS = -10089.8745270092 0.0000518110 after 5204 LBFGS steps Proposed step size: 0.0001170021 New energy: -10089.8745270083 LBFGS step = 0.000117002 Function value and RMS = -10089.8745270083 0.0000631673 after 5205 LBFGS steps Proposed step size: 0.0001049643 New energy: -10089.8745270148 LBFGS step = 0.000104964 Function value and RMS = -10089.8745270148 0.0000841859 after 5206 LBFGS steps Proposed step size: 0.0001507971 New energy: -10089.8745270260 LBFGS step = 0.000150797 Function value and RMS = -10089.8745270260 0.0000662112 after 5207 LBFGS steps Proposed step size: 0.0002224426 New energy: -10089.8745270902 LBFGS step = 0.000222443 Function value and RMS = -10089.8745270902 0.0001201072 after 5208 LBFGS steps Proposed step size: 0.0000329324 New energy: -10089.8745271182 LBFGS step = 0.000032932 Function value and RMS = -10089.8745271182 0.0000612534 after 5209 LBFGS steps Proposed step size: 0.0000396476 New energy: -10089.8745270921 LBFGS step = 0.000039648 Function value and RMS = -10089.8745270921 0.0000592866 after 5210 LBFGS steps Proposed step size: 0.0001334856 New energy: -10089.8745271275 LBFGS step = 0.000133486 Function value and RMS = -10089.8745271275 0.0000702086 after 5211 LBFGS steps Proposed step size: 0.0002380052 New energy: -10089.8745270846 LBFGS step = 0.000238005 Function value and RMS = -10089.8745270846 0.0001600891 after 5212 LBFGS steps Proposed step size: 0.0001081838 New energy: -10089.8745270995 LBFGS step = 0.000108184 Function value and RMS = -10089.8745270995 0.0000664133 after 5213 LBFGS steps Proposed step size: 0.0001027461 New energy: -10089.8745271517 LBFGS step = 0.000102746 Function value and RMS = -10089.8745271517 0.0000500221 after 5214 LBFGS steps Proposed step size: 0.0001437494 New energy: -10089.8745271517 LBFGS step = 0.000143749 Function value and RMS = -10089.8745271517 0.0000661031 after 5215 LBFGS steps Proposed step size: 0.0001961672 New energy: -10089.8745271424 LBFGS step = 0.000196167 Function value and RMS = -10089.8745271424 0.0000888187 after 5216 LBFGS steps Proposed step size: 0.0003163485 New energy: -10089.8745272132 LBFGS step = 0.000316348 Function value and RMS = -10089.8745272132 0.0001038429 after 5217 LBFGS steps Proposed step size: 0.0000301096 New energy: -10089.8745272588 LBFGS step = 0.000030110 Function value and RMS = -10089.8745272588 0.0000475323 after 5218 LBFGS steps Proposed step size: 0.0000081966 New energy: -10089.8745272355 LBFGS step = 0.000008197 Function value and RMS = -10089.8745272355 0.0000570855 after 5219 LBFGS steps Proposed step size: 0.0000740433 New energy: -10089.8745272709 LBFGS step = 0.000074043 Function value and RMS = -10089.8745272709 0.0000694642 after 5220 LBFGS steps Proposed step size: 0.0002719837 New energy: -10089.8745272728 LBFGS step = 0.000271984 Function value and RMS = -10089.8745272728 0.0001890740 after 5221 LBFGS steps Proposed step size: 0.0001124440 New energy: -10089.8745272532 LBFGS step = 0.000112444 Function value and RMS = -10089.8745272532 0.0000621971 after 5222 LBFGS steps Proposed step size: 0.0000970505 New energy: -10089.8745271908 LBFGS step = 0.000097051 Function value and RMS = -10089.8745271908 0.0000488258 after 5223 LBFGS steps Proposed step size: 0.0001682795 New energy: -10089.8745272802 LBFGS step = 0.000168280 Function value and RMS = -10089.8745272802 0.0000637279 after 5224 LBFGS steps Proposed step size: 0.0001921377 New energy: -10089.8745273361 LBFGS step = 0.000192138 Function value and RMS = -10089.8745273361 0.0000737220 after 5225 LBFGS steps Proposed step size: 0.0004475037 New energy: -10089.8745272327 LBFGS step = 0.000447504 Function value and RMS = -10089.8745272327 0.0002657790 after 5226 LBFGS steps Proposed step size: 0.0001288254 New energy: -10089.8745273268 LBFGS step = 0.000128825 Function value and RMS = -10089.8745273268 0.0000567328 after 5227 LBFGS steps Proposed step size: 0.0000289595 New energy: -10089.8745273482 LBFGS step = 0.000028959 Function value and RMS = -10089.8745273482 0.0000456212 after 5228 LBFGS steps Proposed step size: 0.0000465937 New energy: -10089.8745272970 LBFGS step = 0.000046594 Function value and RMS = -10089.8745272970 0.0000616131 after 5229 LBFGS steps Proposed step size: 0.0001623486 New energy: -10089.8745274264 LBFGS step = 0.000162349 Function value and RMS = -10089.8745274264 0.0000798065 after 5230 LBFGS steps Proposed step size: 0.0004318653 New energy: -10089.8745274143 LBFGS step = 0.000431865 Function value and RMS = -10089.8745274143 0.0001576086 after 5231 LBFGS steps Proposed step size: 0.0000409747 New energy: -10089.8745274087 LBFGS step = 0.000040975 Function value and RMS = -10089.8745274087 0.0000538125 after 5232 LBFGS steps Proposed step size: 0.0000622399 New energy: -10089.8745273603 LBFGS step = 0.000062240 Function value and RMS = -10089.8745273603 0.0000548934 after 5233 LBFGS steps Proposed step size: 0.0001387581 New energy: -10089.8745274479 LBFGS step = 0.000138758 Function value and RMS = -10089.8745274479 0.0000708225 after 5234 LBFGS steps Proposed step size: 0.0002462906 New energy: -10089.8745273743 LBFGS step = 0.000246291 Function value and RMS = -10089.8745273743 0.0001283400 after 5235 LBFGS steps Proposed step size: 0.0002296984 New energy: -10089.8745275103 LBFGS step = 0.000229698 Function value and RMS = -10089.8745275103 0.0000696517 after 5236 LBFGS steps Proposed step size: 0.0000744492 New energy: -10089.8745274823 LBFGS step = 0.000074449 Function value and RMS = -10089.8745274823 0.0000533153 after 5237 LBFGS steps Proposed step size: 0.0001256480 New energy: -10089.8745274954 LBFGS step = 0.000125648 Function value and RMS = -10089.8745274954 0.0000858443 after 5238 LBFGS steps Proposed step size: 0.0001463506 New energy: -10089.8745274423 LBFGS step = 0.000146351 Function value and RMS = -10089.8745274423 0.0000931622 after 5239 LBFGS steps Proposed step size: 0.0001208417 New energy: -10089.8745275205 LBFGS step = 0.000120842 Function value and RMS = -10089.8745275205 0.0000710460 after 5240 LBFGS steps Proposed step size: 0.0003288719 New energy: -10089.8745275866 LBFGS step = 0.000328872 Function value and RMS = -10089.8745275866 0.0000938957 after 5241 LBFGS steps Proposed step size: 0.0001812681 New energy: -10089.8745275708 LBFGS step = 0.000181268 Function value and RMS = -10089.8745275708 0.0001079429 after 5242 LBFGS steps Proposed step size: 0.0000140062 New energy: -10089.8745275605 LBFGS step = 0.000014006 Function value and RMS = -10089.8745275605 0.0000659438 after 5243 LBFGS steps Proposed step size: 0.0000598905 New energy: -10089.8745275829 LBFGS step = 0.000059891 Function value and RMS = -10089.8745275829 0.0000544173 after 5244 LBFGS steps Proposed step size: 0.0001064679 New energy: -10089.8745275820 LBFGS step = 0.000106468 Function value and RMS = -10089.8745275820 0.0000665651 after 5245 LBFGS steps Proposed step size: 0.0002647933 New energy: -10089.8745275717 LBFGS step = 0.000264793 Function value and RMS = -10089.8745275717 0.0000767236 after 5246 LBFGS steps Proposed step size: 0.0005087746 New energy: -10089.8745275857 LBFGS step = 0.000508775 Function value and RMS = -10089.8745275857 0.0004064485 after 5247 LBFGS steps Proposed step size: 0.0001454423 New energy: -10089.8745276975 LBFGS step = 0.000145442 Function value and RMS = -10089.8745276975 0.0000568753 after 5248 LBFGS steps Proposed step size: 0.0000182788 New energy: -10089.8745276211 LBFGS step = 0.000018279 Function value and RMS = -10089.8745276211 0.0000464528 after 5249 LBFGS steps Proposed step size: 0.0001664237 New energy: -10089.8745276164 LBFGS step = 0.000166424 Function value and RMS = -10089.8745276164 0.0000655364 after 5250 LBFGS steps Proposed step size: 0.0002242966 New energy: -10089.8745275792 LBFGS step = 0.000224297 Function value and RMS = -10089.8745275792 0.0001189356 after 5251 LBFGS steps Proposed step size: 0.0001838226 New energy: -10089.8745276658 LBFGS step = 0.000183823 Function value and RMS = -10089.8745276658 0.0000745455 after 5252 LBFGS steps Proposed step size: 0.0002099524 New energy: -10089.8745276993 LBFGS step = 0.000209952 Function value and RMS = -10089.8745276993 0.0000572732 after 5253 LBFGS steps Proposed step size: 0.0001963341 New energy: -10089.8745277235 LBFGS step = 0.000196334 Function value and RMS = -10089.8745277235 0.0000937489 after 5254 LBFGS steps Proposed step size: 0.0001501921 New energy: -10089.8745277682 LBFGS step = 0.000150192 Function value and RMS = -10089.8745277682 0.0000734514 after 5255 LBFGS steps Proposed step size: 0.0001557436 New energy: -10089.8745277729 LBFGS step = 0.000155744 Function value and RMS = -10089.8745277729 0.0000654580 after 5256 LBFGS steps Proposed step size: 0.0002669353 New energy: -10089.8745277785 LBFGS step = 0.000266935 Function value and RMS = -10089.8745277785 0.0001335699 after 5257 LBFGS steps Proposed step size: 0.0001106694 New energy: -10089.8745277766 LBFGS step = 0.000110669 Function value and RMS = -10089.8745277766 0.0000709475 after 5258 LBFGS steps Proposed step size: 0.0000674066 New energy: -10089.8745278316 LBFGS step = 0.000067407 Function value and RMS = -10089.8745278316 0.0000624571 after 5259 LBFGS steps Proposed step size: 0.0001965680 New energy: -10089.8745278753 LBFGS step = 0.000196568 Function value and RMS = -10089.8745278753 0.0000737622 after 5260 LBFGS steps Proposed step size: 0.0002956227 New energy: -10089.8745278576 LBFGS step = 0.000295623 Function value and RMS = -10089.8745278576 0.0001581404 after 5261 LBFGS steps Proposed step size: 0.0000677136 New energy: -10089.8745278893 LBFGS step = 0.000067714 Function value and RMS = -10089.8745278893 0.0000741631 after 5262 LBFGS steps Proposed step size: 0.0001043010 New energy: -10089.8745278064 LBFGS step = 0.000104301 Function value and RMS = -10089.8745278064 0.0000551479 after 5263 LBFGS steps Proposed step size: 0.0001423499 New energy: -10089.8745279144 LBFGS step = 0.000142350 Function value and RMS = -10089.8745279144 0.0000666649 after 5264 LBFGS steps Proposed step size: 0.0002289199 New energy: -10089.8745279666 LBFGS step = 0.000228920 Function value and RMS = -10089.8745279666 0.0000850491 after 5265 LBFGS steps Proposed step size: 0.0004531935 New energy: -10089.8745279144 LBFGS step = 0.000453193 Function value and RMS = -10089.8745279144 0.0001582910 after 5266 LBFGS steps Proposed step size: 0.0000758196 New energy: -10089.8745278921 LBFGS step = 0.000075820 Function value and RMS = -10089.8745278921 0.0000521169 after 5267 LBFGS steps Proposed step size: 0.0000118905 New energy: -10089.8745279638 LBFGS step = 0.000011890 Function value and RMS = -10089.8745279638 0.0000515524 after 5268 LBFGS steps Proposed step size: 0.0000788169 New energy: -10089.8745280001 LBFGS step = 0.000078817 Function value and RMS = -10089.8745280001 0.0000663540 after 5269 LBFGS steps Proposed step size: 0.0002362836 New energy: -10089.8745279815 LBFGS step = 0.000236284 Function value and RMS = -10089.8745279815 0.0001263253 after 5270 LBFGS steps Proposed step size: 0.0002837838 New energy: -10089.8745279787 LBFGS step = 0.000283784 Function value and RMS = -10089.8745279787 0.0000696782 after 5271 LBFGS steps Proposed step size: 0.0001432710 New energy: -10089.8745280560 LBFGS step = 0.000143271 Function value and RMS = -10089.8745280560 0.0000525715 after 5272 LBFGS steps Proposed step size: 0.0002396007 New energy: -10089.8745280532 LBFGS step = 0.000239601 Function value and RMS = -10089.8745280532 0.0000756762 after 5273 LBFGS steps Proposed step size: 0.0002486454 New energy: -10089.8745280765 LBFGS step = 0.000248645 Function value and RMS = -10089.8745280765 0.0001249613 after 5274 LBFGS steps Proposed step size: 0.0000646877 New energy: -10089.8745280793 LBFGS step = 0.000064688 Function value and RMS = -10089.8745280793 0.0000773617 after 5275 LBFGS steps Proposed step size: 0.0001182950 New energy: -10089.8745280765 LBFGS step = 0.000118295 Function value and RMS = -10089.8745280765 0.0000578562 after 5276 LBFGS steps Proposed step size: 0.0001062863 New energy: -10089.8745281016 LBFGS step = 0.000106286 Function value and RMS = -10089.8745281016 0.0000663156 after 5277 LBFGS steps Proposed step size: 0.0003444569 New energy: -10089.8745280970 LBFGS step = 0.000344457 Function value and RMS = -10089.8745280970 0.0001262206 after 5278 LBFGS steps Proposed step size: 0.0001667644 New energy: -10089.8745281929 LBFGS step = 0.000166764 Function value and RMS = -10089.8745281929 0.0000676789 after 5279 LBFGS steps Proposed step size: 0.0000698266 New energy: -10089.8745281650 LBFGS step = 0.000069827 Function value and RMS = -10089.8745281650 0.0000585560 after 5280 LBFGS steps Proposed step size: 0.0001668227 New energy: -10089.8745281585 LBFGS step = 0.000166823 Function value and RMS = -10089.8745281585 0.0000728187 after 5281 LBFGS steps Proposed step size: 0.0002610955 New energy: -10089.8745282097 LBFGS step = 0.000261095 Function value and RMS = -10089.8745282097 0.0001204002 after 5282 LBFGS steps Proposed step size: 0.0000914813 New energy: -10089.8745282153 LBFGS step = 0.000091481 Function value and RMS = -10089.8745282153 0.0000700269 after 5283 LBFGS steps Proposed step size: 0.0001633902 New energy: -10089.8745281771 LBFGS step = 0.000163390 Function value and RMS = -10089.8745281771 0.0000566245 after 5284 LBFGS steps Proposed step size: 0.0001210440 New energy: -10089.8745282637 LBFGS step = 0.000121044 Function value and RMS = -10089.8745282637 0.0000659537 after 5285 LBFGS steps Proposed step size: 0.0003738139 New energy: -10089.8745283075 LBFGS step = 0.000373814 Function value and RMS = -10089.8745283075 0.0001395594 after 5286 LBFGS steps Proposed step size: 0.0001027097 New energy: -10089.8745282860 LBFGS step = 0.000102710 Function value and RMS = -10089.8745282860 0.0000612527 after 5287 LBFGS steps Proposed step size: 0.0000189319 New energy: -10089.8745282618 LBFGS step = 0.000018932 Function value and RMS = -10089.8745282618 0.0000544625 after 5288 LBFGS steps Proposed step size: 0.0001016787 New energy: -10089.8745283140 LBFGS step = 0.000101679 Function value and RMS = -10089.8745283140 0.0000631752 after 5289 LBFGS steps Proposed step size: 0.0002327852 New energy: -10089.8745282814 LBFGS step = 0.000232785 Function value and RMS = -10089.8745282814 0.0001423906 after 5290 LBFGS steps Proposed step size: 0.0001014744 New energy: -10089.8745282926 LBFGS step = 0.000101474 Function value and RMS = -10089.8745282926 0.0000668618 after 5291 LBFGS steps Proposed step size: 0.0001288056 New energy: -10089.8745283503 LBFGS step = 0.000128806 Function value and RMS = -10089.8745283503 0.0000509707 after 5292 LBFGS steps Proposed step size: 0.0001365792 New energy: -10089.8745282935 LBFGS step = 0.000136579 Function value and RMS = -10089.8745282935 0.0000617655 after 5293 LBFGS steps Proposed step size: 0.0002255013 New energy: -10089.8745283438 LBFGS step = 0.000225501 Function value and RMS = -10089.8745283438 0.0000827300 after 5294 LBFGS steps Proposed step size: 0.0004371176 New energy: -10089.8745283466 LBFGS step = 0.000437118 Function value and RMS = -10089.8745283466 0.0001539052 after 5295 LBFGS steps Proposed step size: 0.0000723558 New energy: -10089.8745283736 LBFGS step = 0.000072356 Function value and RMS = -10089.8745283736 0.0000556630 after 5296 LBFGS steps Proposed step size: 0.0000243515 New energy: -10089.8745283522 LBFGS step = 0.000024352 Function value and RMS = -10089.8745283522 0.0000547509 after 5297 LBFGS steps Proposed step size: 0.0000753223 New energy: -10089.8745284453 LBFGS step = 0.000075322 Function value and RMS = -10089.8745284453 0.0000705226 after 5298 LBFGS steps Proposed step size: 0.0002528914 New energy: -10089.8745284304 LBFGS step = 0.000252891 Function value and RMS = -10089.8745284304 0.0001052387 after 5299 LBFGS steps Proposed step size: 0.0004456758 New energy: -10089.8745284863 LBFGS step = 0.000445676 Function value and RMS = -10089.8745284863 0.0001047402 after 5300 LBFGS steps Proposed step size: 0.0000628691 New energy: -10089.8745284379 LBFGS step = 0.000062869 Function value and RMS = -10089.8745284379 0.0000528862 after 5301 LBFGS steps Proposed step size: 0.0001246886 New energy: -10089.8745284285 LBFGS step = 0.000124689 Function value and RMS = -10089.8745284285 0.0000634362 after 5302 LBFGS steps Proposed step size: 0.0001396017 New energy: -10089.8745284816 LBFGS step = 0.000139602 Function value and RMS = -10089.8745284816 0.0000805727 after 5303 LBFGS steps Proposed step size: 0.0003493831 New energy: -10089.8745285561 LBFGS step = 0.000349383 Function value and RMS = -10089.8745285561 0.0001350591 after 5304 LBFGS steps Proposed step size: 0.0001284362 New energy: -10089.8745285254 LBFGS step = 0.000128436 Function value and RMS = -10089.8745285254 0.0000653801 after 5305 LBFGS steps Proposed step size: 0.0000352842 New energy: -10089.8745285058 LBFGS step = 0.000035284 Function value and RMS = -10089.8745285058 0.0000589762 after 5306 LBFGS steps Proposed step size: 0.0001006437 New energy: -10089.8745285738 LBFGS step = 0.000100644 Function value and RMS = -10089.8745285738 0.0000730432 after 5307 LBFGS steps Proposed step size: 0.0002414206 New energy: -10089.8745285831 LBFGS step = 0.000241421 Function value and RMS = -10089.8745285831 0.0001207777 after 5308 LBFGS steps Proposed step size: 0.0001395993 New energy: -10089.8745286018 LBFGS step = 0.000139599 Function value and RMS = -10089.8745286018 0.0000665517 after 5309 LBFGS steps Proposed step size: 0.0001755078 New energy: -10089.8745286018 LBFGS step = 0.000175508 Function value and RMS = -10089.8745286018 0.0000554523 after 5310 LBFGS steps Proposed step size: 0.0001567803 New energy: -10089.8745286185 LBFGS step = 0.000156780 Function value and RMS = -10089.8745286185 0.0000675641 after 5311 LBFGS steps Proposed step size: 0.0002808714 New energy: -10089.8745286409 LBFGS step = 0.000280871 Function value and RMS = -10089.8745286409 0.0001132019 after 5312 LBFGS steps Proposed step size: 0.0001968517 New energy: -10089.8745286278 LBFGS step = 0.000196852 Function value and RMS = -10089.8745286278 0.0000725846 after 5313 LBFGS steps Proposed step size: 0.0000483215 New energy: -10089.8745286213 LBFGS step = 0.000048321 Function value and RMS = -10089.8745286213 0.0000560543 after 5314 LBFGS steps Proposed step size: 0.0000662012 New energy: -10089.8745286781 LBFGS step = 0.000066201 Function value and RMS = -10089.8745286781 0.0000759277 after 5315 LBFGS steps Proposed step size: 0.0001307770 New energy: -10089.8745287862 LBFGS step = 0.000130777 Function value and RMS = -10089.8745287862 0.0000823958 after 5316 LBFGS steps Proposed step size: 0.0002086012 New energy: -10089.8745287061 LBFGS step = 0.000208601 Function value and RMS = -10089.8745287061 0.0000698738 after 5317 LBFGS steps Proposed step size: 0.0003425819 New energy: -10089.8745286381 LBFGS step = 0.000342582 Function value and RMS = -10089.8745286381 0.0001186278 after 5318 LBFGS steps Proposed step size: 0.0001059574 New energy: -10089.8745287163 LBFGS step = 0.000105957 Function value and RMS = -10089.8745287163 0.0000630650 after 5319 LBFGS steps Proposed step size: 0.0000489054 New energy: -10089.8745287294 LBFGS step = 0.000048905 Function value and RMS = -10089.8745287294 0.0000616701 after 5320 LBFGS steps Proposed step size: 0.0001342173 New energy: -10089.8745287396 LBFGS step = 0.000134217 Function value and RMS = -10089.8745287396 0.0000712812 after 5321 LBFGS steps Proposed step size: 0.0002343590 New energy: -10089.8745288122 LBFGS step = 0.000234359 Function value and RMS = -10089.8745288122 0.0001636063 after 5322 LBFGS steps Proposed step size: 0.0000172202 New energy: -10089.8745288560 LBFGS step = 0.000017220 Function value and RMS = -10089.8745288560 0.0000638473 after 5323 LBFGS steps Proposed step size: 0.0000588362 New energy: -10089.8745288253 LBFGS step = 0.000058836 Function value and RMS = -10089.8745288253 0.0000459213 after 5324 LBFGS steps Proposed step size: 0.0001320798 New energy: -10089.8745288141 LBFGS step = 0.000132080 Function value and RMS = -10089.8745288141 0.0000624559 after 5325 LBFGS steps Proposed step size: 0.0001753335 New energy: -10089.8745288579 LBFGS step = 0.000175334 Function value and RMS = -10089.8745288579 0.0000659046 after 5326 LBFGS steps Proposed step size: 0.0004017206 New energy: -10089.8745288150 LBFGS step = 0.000401721 Function value and RMS = -10089.8745288150 0.0002619000 after 5327 LBFGS steps Proposed step size: 0.0000153829 New energy: -10089.8745288951 LBFGS step = 0.000015383 Function value and RMS = -10089.8745288951 0.0000627761 after 5328 LBFGS steps Proposed step size: 0.0000081840 New energy: -10089.8745288635 LBFGS step = 0.000008184 Function value and RMS = -10089.8745288635 0.0000426175 after 5329 LBFGS steps Proposed step size: 0.0001082839 New energy: -10089.8745288700 LBFGS step = 0.000108284 Function value and RMS = -10089.8745288700 0.0000586322 after 5330 LBFGS steps Proposed step size: 0.0001771927 New energy: -10089.8745289203 LBFGS step = 0.000177193 Function value and RMS = -10089.8745289203 0.0000672480 after 5331 LBFGS steps Proposed step size: 0.0005565824 New energy: -10089.8745288914 LBFGS step = 0.000556582 Function value and RMS = -10089.8745288914 0.0003035544 after 5332 LBFGS steps Proposed step size: 0.0001051252 New energy: -10089.8745289110 LBFGS step = 0.000105125 Function value and RMS = -10089.8745289110 0.0000538087 after 5333 LBFGS steps Proposed step size: 0.0000153594 New energy: -10089.8745289259 LBFGS step = 0.000015359 Function value and RMS = -10089.8745289259 0.0000443592 after 5334 LBFGS steps Proposed step size: 0.0001455068 New energy: -10089.8745289808 LBFGS step = 0.000145507 Function value and RMS = -10089.8745289808 0.0000581131 after 5335 LBFGS steps Proposed step size: 0.0002100018 New energy: -10089.8745289426 LBFGS step = 0.000210002 Function value and RMS = -10089.8745289426 0.0001213555 after 5336 LBFGS steps Proposed step size: 0.0002176494 New energy: -10089.8745289613 LBFGS step = 0.000217649 Function value and RMS = -10089.8745289613 0.0000642410 after 5337 LBFGS steps Proposed step size: 0.0001618605 New energy: -10089.8745289966 LBFGS step = 0.000161860 Function value and RMS = -10089.8745289966 0.0000488899 after 5338 LBFGS steps Proposed step size: 0.0001755511 New energy: -10089.8745290460 LBFGS step = 0.000175551 Function value and RMS = -10089.8745290460 0.0000707174 after 5339 LBFGS steps Proposed step size: 0.0002532607 New energy: -10089.8745290171 LBFGS step = 0.000253261 Function value and RMS = -10089.8745290171 0.0000964978 after 5340 LBFGS steps Proposed step size: 0.0000558640 New energy: -10089.8745290451 LBFGS step = 0.000055864 Function value and RMS = -10089.8745290451 0.0000584937 after 5341 LBFGS steps Proposed step size: 0.0001267939 New energy: -10089.8745290088 LBFGS step = 0.000126794 Function value and RMS = -10089.8745290088 0.0000550060 after 5342 LBFGS steps Proposed step size: 0.0001320542 New energy: -10089.8745290805 LBFGS step = 0.000132054 Function value and RMS = -10089.8745290805 0.0000704777 after 5343 LBFGS steps Proposed step size: 0.0002847087 New energy: -10089.8745290870 LBFGS step = 0.000284709 Function value and RMS = -10089.8745290870 0.0000622829 after 5344 LBFGS steps Proposed step size: 0.0002298785 New energy: -10089.8745290982 LBFGS step = 0.000229878 Function value and RMS = -10089.8745290982 0.0000840747 after 5345 LBFGS steps Proposed step size: 0.0001663320 New energy: -10089.8745291261 LBFGS step = 0.000166332 Function value and RMS = -10089.8745291261 0.0000568290 after 5346 LBFGS steps Proposed step size: 0.0000698416 New energy: -10089.8745290944 LBFGS step = 0.000069842 Function value and RMS = -10089.8745290944 0.0000524459 after 5347 LBFGS steps Proposed step size: 0.0001270469 New energy: -10089.8745291065 LBFGS step = 0.000127047 Function value and RMS = -10089.8745291065 0.0000724291 after 5348 LBFGS steps Proposed step size: 0.0001916072 New energy: -10089.8745290926 LBFGS step = 0.000191607 Function value and RMS = -10089.8745290926 0.0000715362 after 5349 LBFGS steps Proposed step size: 0.0000998580 New energy: -10089.8745291717 LBFGS step = 0.000099858 Function value and RMS = -10089.8745291717 0.0000528844 after 5350 LBFGS steps Proposed step size: 0.0002069813 New energy: -10089.8745291391 LBFGS step = 0.000206981 Function value and RMS = -10089.8745291391 0.0000608757 after 5351 LBFGS steps Proposed step size: 0.0001612368 New energy: -10089.8745291708 LBFGS step = 0.000161237 Function value and RMS = -10089.8745291708 0.0000819724 after 5352 LBFGS steps Proposed step size: 0.0001165120 New energy: -10089.8745292369 LBFGS step = 0.000116512 Function value and RMS = -10089.8745292369 0.0000615336 after 5353 LBFGS steps Proposed step size: 0.0002248062 New energy: -10089.8745291475 LBFGS step = 0.000224806 Function value and RMS = -10089.8745291475 0.0000819012 after 5354 LBFGS steps Proposed step size: 0.0000929025 New energy: -10089.8745292304 LBFGS step = 0.000092903 Function value and RMS = -10089.8745292304 0.0000637351 after 5355 LBFGS steps Proposed step size: 0.0000255411 New energy: -10089.8745292164 LBFGS step = 0.000025541 Function value and RMS = -10089.8745292164 0.0000549027 after 5356 LBFGS steps Proposed step size: 0.0002425272 New energy: -10089.8745292360 LBFGS step = 0.000242527 Function value and RMS = -10089.8745292360 0.0001130768 after 5357 LBFGS steps Proposed step size: 0.0001119295 New energy: -10089.8745292509 LBFGS step = 0.000111929 Function value and RMS = -10089.8745292509 0.0000646914 after 5358 LBFGS steps Proposed step size: 0.0000300056 New energy: -10089.8745292658 LBFGS step = 0.000030006 Function value and RMS = -10089.8745292658 0.0000484042 after 5359 LBFGS steps Proposed step size: 0.0002054476 New energy: -10089.8745292611 LBFGS step = 0.000205448 Function value and RMS = -10089.8745292611 0.0000460535 after 5360 LBFGS steps Proposed step size: 0.0001715849 New energy: -10089.8745293114 LBFGS step = 0.000171585 Function value and RMS = -10089.8745293114 0.0001161302 after 5361 LBFGS steps Proposed step size: 0.0000477260 New energy: -10089.8745293608 LBFGS step = 0.000047726 Function value and RMS = -10089.8745293608 0.0000588215 after 5362 LBFGS steps Proposed step size: 0.0000870693 New energy: -10089.8745293720 LBFGS step = 0.000087069 Function value and RMS = -10089.8745293720 0.0000409665 after 5363 LBFGS steps Proposed step size: 0.0000854881 New energy: -10089.8745292891 LBFGS step = 0.000085488 Function value and RMS = -10089.8745292891 0.0000513115 after 5364 LBFGS steps Proposed step size: 0.0001523214 New energy: -10089.8745293766 LBFGS step = 0.000152321 Function value and RMS = -10089.8745293766 0.0000576776 after 5365 LBFGS steps Proposed step size: 0.0003400371 New energy: -10089.8745292639 LBFGS step = 0.000340037 Function value and RMS = -10089.8745292639 0.0002559700 after 5366 LBFGS steps Proposed step size: 0.0000409056 New energy: -10089.8745294083 LBFGS step = 0.000040906 Function value and RMS = -10089.8745294083 0.0000547832 after 5367 LBFGS steps Proposed step size: 0.0000078584 New energy: -10089.8745293906 LBFGS step = 0.000007858 Function value and RMS = -10089.8745293906 0.0000372801 after 5368 LBFGS steps Proposed step size: 0.0001060528 New energy: -10089.8745294167 LBFGS step = 0.000106053 Function value and RMS = -10089.8745294167 0.0000486136 after 5369 LBFGS steps Proposed step size: 0.0001556737 New energy: -10089.8745293878 LBFGS step = 0.000155674 Function value and RMS = -10089.8745293878 0.0000733445 after 5370 LBFGS steps Proposed step size: 0.0002486846 New energy: -10089.8745293608 LBFGS step = 0.000248685 Function value and RMS = -10089.8745293608 0.0000565742 after 5371 LBFGS steps Proposed step size: 0.0001028398 New energy: -10089.8745293766 LBFGS step = 0.000102840 Function value and RMS = -10089.8745293766 0.0000519746 after 5372 LBFGS steps Proposed step size: 0.0001424279 New energy: -10089.8745294139 LBFGS step = 0.000142428 Function value and RMS = -10089.8745294139 0.0000580062 after 5373 LBFGS steps Proposed step size: 0.0000846986 New energy: -10089.8745294427 LBFGS step = 0.000084699 Function value and RMS = -10089.8745294427 0.0000624369 after 5374 LBFGS steps Proposed step size: 0.0001161176 New energy: -10089.8745293990 LBFGS step = 0.000116118 Function value and RMS = -10089.8745293990 0.0000530489 after 5375 LBFGS steps Proposed step size: 0.0001885841 New energy: -10089.8745294437 LBFGS step = 0.000188584 Function value and RMS = -10089.8745294437 0.0001093384 after 5376 LBFGS steps Proposed step size: 0.0000343721 New energy: -10089.8745294847 LBFGS step = 0.000034372 Function value and RMS = -10089.8745294847 0.0000494420 after 5377 LBFGS steps Proposed step size: 0.0000451422 New energy: -10089.8745294064 LBFGS step = 0.000045142 Function value and RMS = -10089.8745294064 0.0000433864 after 5378 LBFGS steps Proposed step size: 0.0001146198 New energy: -10089.8745294474 LBFGS step = 0.000114620 Function value and RMS = -10089.8745294474 0.0000526543 after 5379 LBFGS steps Proposed step size: 0.0001567663 New energy: -10089.8745294651 LBFGS step = 0.000156766 Function value and RMS = -10089.8745294651 0.0000800032 after 5380 LBFGS steps Proposed step size: 0.0001807950 New energy: -10089.8745294977 LBFGS step = 0.000180795 Function value and RMS = -10089.8745294977 0.0000509088 after 5381 LBFGS steps Proposed step size: 0.0000569078 New energy: -10089.8745295173 LBFGS step = 0.000056908 Function value and RMS = -10089.8745295173 0.0000393521 after 5382 LBFGS steps Proposed step size: 0.0000827464 New energy: -10089.8745294753 LBFGS step = 0.000082746 Function value and RMS = -10089.8745294753 0.0000637759 after 5383 LBFGS steps Proposed step size: 0.0000643618 New energy: -10089.8745294446 LBFGS step = 0.000064362 Function value and RMS = -10089.8745294446 0.0000646780 after 5384 LBFGS steps Proposed step size: 0.0000508184 New energy: -10089.8745294688 LBFGS step = 0.000050818 Function value and RMS = -10089.8745294688 0.0000512227 after 5385 LBFGS steps Proposed step size: 0.0001920870 New energy: -10089.8745295107 LBFGS step = 0.000192087 Function value and RMS = -10089.8745295107 0.0000677366 after 5386 LBFGS steps Proposed step size: 0.0001165044 New energy: -10089.8745294856 LBFGS step = 0.000116504 Function value and RMS = -10089.8745294856 0.0000803897 after 5387 LBFGS steps Proposed step size: 0.0000203259 New energy: -10089.8745295377 LBFGS step = 0.000020326 Function value and RMS = -10089.8745295377 0.0000531567 after 5388 LBFGS steps Proposed step size: 0.0001180774 New energy: -10089.8745295331 LBFGS step = 0.000118077 Function value and RMS = -10089.8745295331 0.0000443290 after 5389 LBFGS steps Proposed step size: 0.0000673488 New energy: -10089.8745295694 LBFGS step = 0.000067349 Function value and RMS = -10089.8745295694 0.0000481171 after 5390 LBFGS steps Proposed step size: 0.0002689866 New energy: -10089.8745295713 LBFGS step = 0.000268987 Function value and RMS = -10089.8745295713 0.0001620729 after 5391 LBFGS steps Proposed step size: 0.0000515064 New energy: -10089.8745295778 LBFGS step = 0.000051506 Function value and RMS = -10089.8745295778 0.0000436624 after 5392 LBFGS steps Proposed step size: 0.0000082484 New energy: -10089.8745295852 LBFGS step = 0.000008248 Function value and RMS = -10089.8745295852 0.0000341199 after 5393 LBFGS steps Proposed step size: 0.0000772971 New energy: -10089.8745295946 LBFGS step = 0.000077297 Function value and RMS = -10089.8745295946 0.0000450821 after 5394 LBFGS steps Proposed step size: 0.0001398547 New energy: -10089.8745296160 LBFGS step = 0.000139855 Function value and RMS = -10089.8745296160 0.0000880068 after 5395 LBFGS steps Proposed step size: 0.0001188666 New energy: -10089.8745296225 LBFGS step = 0.000118867 Function value and RMS = -10089.8745296225 0.0000490983 after 5396 LBFGS steps Proposed step size: 0.0001124190 New energy: -10089.8745296290 LBFGS step = 0.000112419 Function value and RMS = -10089.8745296290 0.0000386277 after 5397 LBFGS steps Proposed step size: 0.0001144802 New energy: -10089.8745296644 LBFGS step = 0.000114480 Function value and RMS = -10089.8745296644 0.0000607315 after 5398 LBFGS steps Proposed step size: 0.0001116616 New energy: -10089.8745295918 LBFGS step = 0.000111662 Function value and RMS = -10089.8745295918 0.0000598945 after 5399 LBFGS steps Proposed step size: 0.0000634755 New energy: -10089.8745296234 LBFGS step = 0.000063475 Function value and RMS = -10089.8745296234 0.0000452504 after 5400 LBFGS steps Proposed step size: 0.0001441875 New energy: -10089.8745296933 LBFGS step = 0.000144188 Function value and RMS = -10089.8745296933 0.0000781368 after 5401 LBFGS steps Proposed step size: 0.0000892653 New energy: -10089.8745296113 LBFGS step = 0.000089265 Function value and RMS = -10089.8745296113 0.0000660775 after 5402 LBFGS steps Proposed step size: 0.0000190344 New energy: -10089.8745296765 LBFGS step = 0.000019034 Function value and RMS = -10089.8745296765 0.0000465540 after 5403 LBFGS steps Proposed step size: 0.0001363954 New energy: -10089.8745296067 LBFGS step = 0.000136395 Function value and RMS = -10089.8745296067 0.0000450084 after 5404 LBFGS steps Proposed step size: 0.0001118898 New energy: -10089.8745296896 LBFGS step = 0.000111890 Function value and RMS = -10089.8745296896 0.0000703309 after 5405 LBFGS steps Proposed step size: 0.0000710497 New energy: -10089.8745296933 LBFGS step = 0.000071050 Function value and RMS = -10089.8745296933 0.0000525895 after 5406 LBFGS steps Proposed step size: 0.0001822268 New energy: -10089.8745296793 LBFGS step = 0.000182227 Function value and RMS = -10089.8745296793 0.0000548273 after 5407 LBFGS steps Proposed step size: 0.0000877233 New energy: -10089.8745297305 LBFGS step = 0.000087723 Function value and RMS = -10089.8745297305 0.0000723192 after 5408 LBFGS steps Proposed step size: 0.0000056850 New energy: -10089.8745297333 LBFGS step = 0.000005685 Function value and RMS = -10089.8745297333 0.0000470069 after 5409 LBFGS steps Proposed step size: 0.0000434621 New energy: -10089.8745296914 LBFGS step = 0.000043462 Function value and RMS = -10089.8745296914 0.0000391754 after 5410 LBFGS steps Proposed step size: 0.0000745377 New energy: -10089.8745297734 LBFGS step = 0.000074538 Function value and RMS = -10089.8745297734 0.0000446850 after 5411 LBFGS steps Proposed step size: 0.0002297738 New energy: -10089.8745297790 LBFGS step = 0.000229774 Function value and RMS = -10089.8745297790 0.0001519540 after 5412 LBFGS steps Proposed step size: 0.0000643397 New energy: -10089.8745297538 LBFGS step = 0.000064340 Function value and RMS = -10089.8745297538 0.0000426213 after 5413 LBFGS steps Proposed step size: 0.0000244934 New energy: -10089.8745297212 LBFGS step = 0.000024493 Function value and RMS = -10089.8745297212 0.0000332867 after 5414 LBFGS steps Proposed step size: 0.0000864166 New energy: -10089.8745297557 LBFGS step = 0.000086417 Function value and RMS = -10089.8745297557 0.0000455454 after 5415 LBFGS steps Proposed step size: 0.0001311129 New energy: -10089.8745297426 LBFGS step = 0.000131113 Function value and RMS = -10089.8745297426 0.0000780408 after 5416 LBFGS steps Proposed step size: 0.0001440191 New energy: -10089.8745297389 LBFGS step = 0.000144019 Function value and RMS = -10089.8745297389 0.0000489043 after 5417 LBFGS steps Proposed step size: 0.0000945174 New energy: -10089.8745298376 LBFGS step = 0.000094517 Function value and RMS = -10089.8745298376 0.0000390280 after 5418 LBFGS steps Proposed step size: 0.0001549960 New energy: -10089.8745298032 LBFGS step = 0.000154996 Function value and RMS = -10089.8745298032 0.0000850992 after 5419 LBFGS steps Proposed step size: 0.0000751416 New energy: -10089.8745298386 LBFGS step = 0.000075142 Function value and RMS = -10089.8745298386 0.0000548385 after 5420 LBFGS steps Proposed step size: 0.0000323971 New energy: -10089.8745297771 LBFGS step = 0.000032397 Function value and RMS = -10089.8745297771 0.0000442985 after 5421 LBFGS steps Proposed step size: 0.0001268015 New energy: -10089.8745297818 LBFGS step = 0.000126801 Function value and RMS = -10089.8745297818 0.0000524680 after 5422 LBFGS steps Proposed step size: 0.0001243293 New energy: -10089.8745298646 LBFGS step = 0.000124329 Function value and RMS = -10089.8745298646 0.0000870577 after 5423 LBFGS steps Proposed step size: 0.0000341154 New energy: -10089.8745298209 LBFGS step = 0.000034115 Function value and RMS = -10089.8745298209 0.0000523928 after 5424 LBFGS steps Proposed step size: 0.0001001045 New energy: -10089.8745298618 LBFGS step = 0.000100104 Function value and RMS = -10089.8745298618 0.0000410004 after 5425 LBFGS steps Proposed step size: 0.0000713639 New energy: -10089.8745298814 LBFGS step = 0.000071364 Function value and RMS = -10089.8745298814 0.0000462586 after 5426 LBFGS steps Proposed step size: 0.0001866425 New energy: -10089.8745297994 LBFGS step = 0.000186642 Function value and RMS = -10089.8745297994 0.0001051240 after 5427 LBFGS steps Proposed step size: 0.0001403703 New energy: -10089.8745298311 LBFGS step = 0.000140370 Function value and RMS = -10089.8745298311 0.0000444517 after 5428 LBFGS steps Proposed step size: 0.0000149145 New energy: -10089.8745298963 LBFGS step = 0.000014915 Function value and RMS = -10089.8745298963 0.0000366342 after 5429 LBFGS steps Proposed step size: 0.0000696411 New energy: -10089.8745299317 LBFGS step = 0.000069641 Function value and RMS = -10089.8745299317 0.0000558873 after 5430 LBFGS steps Proposed step size: 0.0001404780 New energy: -10089.8745298907 LBFGS step = 0.000140478 Function value and RMS = -10089.8745298907 0.0001027746 after 5431 LBFGS steps Proposed step size: 0.0000280609 New energy: -10089.8745299196 LBFGS step = 0.000028061 Function value and RMS = -10089.8745299196 0.0000506328 after 5432 LBFGS steps Proposed step size: 0.0000995819 New energy: -10089.8745298842 LBFGS step = 0.000099582 Function value and RMS = -10089.8745298842 0.0000409965 after 5433 LBFGS steps Proposed step size: 0.0000994174 New energy: -10089.8745299038 LBFGS step = 0.000099417 Function value and RMS = -10089.8745299038 0.0000487731 after 5434 LBFGS steps Proposed step size: 0.0001839844 New energy: -10089.8745300276 LBFGS step = 0.000183984 Function value and RMS = -10089.8745300276 0.0000548548 after 5435 LBFGS steps Proposed step size: 0.0003940737 New energy: -10089.8745299289 LBFGS step = 0.000394074 Function value and RMS = -10089.8745299289 0.0002976058 after 5436 LBFGS steps Proposed step size: 0.0001643471 New energy: -10089.8745299317 LBFGS step = 0.000164347 Function value and RMS = -10089.8745299317 0.0000426147 after 5437 LBFGS steps Proposed step size: 0.0000073614 New energy: -10089.8745299578 LBFGS step = 0.000007361 Function value and RMS = -10089.8745299578 0.0000341409 after 5438 LBFGS steps Proposed step size: 0.0000623228 New energy: -10089.8745300258 LBFGS step = 0.000062323 Function value and RMS = -10089.8745300258 0.0000427677 after 5439 LBFGS steps Proposed step size: 0.0001246064 New energy: -10089.8745300034 LBFGS step = 0.000124606 Function value and RMS = -10089.8745300034 0.0000548321 after 5440 LBFGS steps Proposed step size: 0.0003176594 New energy: -10089.8745299736 LBFGS step = 0.000317659 Function value and RMS = -10089.8745299736 0.0001351122 after 5441 LBFGS steps Proposed step size: 0.0000194472 New energy: -10089.8745300053 LBFGS step = 0.000019447 Function value and RMS = -10089.8745300053 0.0000361280 after 5442 LBFGS steps Proposed step size: 0.0000138433 New energy: -10089.8745299466 LBFGS step = 0.000013843 Function value and RMS = -10089.8745299466 0.0000335576 after 5443 LBFGS steps Proposed step size: 0.0000724103 New energy: -10089.8745299969 LBFGS step = 0.000072410 Function value and RMS = -10089.8745299969 0.0000447552 after 5444 LBFGS steps Proposed step size: 0.0001311527 New energy: -10089.8745300053 LBFGS step = 0.000131153 Function value and RMS = -10089.8745300053 0.0000897955 after 5445 LBFGS steps Proposed step size: 0.0000995885 New energy: -10089.8745300546 LBFGS step = 0.000099588 Function value and RMS = -10089.8745300546 0.0000449667 after 5446 LBFGS steps Proposed step size: 0.0000690215 New energy: -10089.8745300127 LBFGS step = 0.000069022 Function value and RMS = -10089.8745300127 0.0000349309 after 5447 LBFGS steps Proposed step size: 0.0000891630 New energy: -10089.8745300369 LBFGS step = 0.000089163 Function value and RMS = -10089.8745300369 0.0000486329 after 5448 LBFGS steps Proposed step size: 0.0001290731 New energy: -10089.8745300211 LBFGS step = 0.000129073 Function value and RMS = -10089.8745300211 0.0000716676 after 5449 LBFGS steps Proposed step size: 0.0000716919 New energy: -10089.8745300910 LBFGS step = 0.000071692 Function value and RMS = -10089.8745300910 0.0000458738 after 5450 LBFGS steps Proposed step size: 0.0000996191 New energy: -10089.8745300341 LBFGS step = 0.000099619 Function value and RMS = -10089.8745300341 0.0000394507 after 5451 LBFGS steps Proposed step size: 0.0000822363 New energy: -10089.8745300965 LBFGS step = 0.000082236 Function value and RMS = -10089.8745300965 0.0000593665 after 5452 LBFGS steps Proposed step size: 0.0000943078 New energy: -10089.8745300565 LBFGS step = 0.000094308 Function value and RMS = -10089.8745300565 0.0000503040 after 5453 LBFGS steps Proposed step size: 0.0001316625 New energy: -10089.8745300584 LBFGS step = 0.000131662 Function value and RMS = -10089.8745300584 0.0000514041 after 5454 LBFGS steps Proposed step size: 0.0001595739 New energy: -10089.8745300667 LBFGS step = 0.000159574 Function value and RMS = -10089.8745300667 0.0000700996 after 5455 LBFGS steps Proposed step size: 0.0000085375 New energy: -10089.8745301431 LBFGS step = 0.000008538 Function value and RMS = -10089.8745301431 0.0000435205 after 5456 LBFGS steps Proposed step size: 0.0000410559 New energy: -10089.8745300379 LBFGS step = 0.000041056 Function value and RMS = -10089.8745300379 0.0000437826 after 5457 LBFGS steps Proposed step size: 0.0000957708 New energy: -10089.8745300779 LBFGS step = 0.000095771 Function value and RMS = -10089.8745300779 0.0000541526 after 5458 LBFGS steps Proposed step size: 0.0002044761 New energy: -10089.8745301319 LBFGS step = 0.000204476 Function value and RMS = -10089.8745301319 0.0000849340 after 5459 LBFGS steps Proposed step size: 0.0000529205 New energy: -10089.8745300854 LBFGS step = 0.000052921 Function value and RMS = -10089.8745300854 0.0000385449 after 5460 LBFGS steps Proposed step size: 0.0000491294 New energy: -10089.8745301096 LBFGS step = 0.000049129 Function value and RMS = -10089.8745301096 0.0000393176 after 5461 LBFGS steps Proposed step size: 0.0000775651 New energy: -10089.8745301366 LBFGS step = 0.000077565 Function value and RMS = -10089.8745301366 0.0000479496 after 5462 LBFGS steps Proposed step size: 0.0001585088 New energy: -10089.8745300043 LBFGS step = 0.000158509 Function value and RMS = -10089.8745300043 0.0000984756 after 5463 LBFGS steps Proposed step size: 0.0000903089 New energy: -10089.8745301524 LBFGS step = 0.000090309 Function value and RMS = -10089.8745301524 0.0000447196 after 5464 LBFGS steps Proposed step size: 0.0000369849 New energy: -10089.8745301729 LBFGS step = 0.000036985 Function value and RMS = -10089.8745301729 0.0000358581 after 5465 LBFGS steps Proposed step size: 0.0000660556 New energy: -10089.8745302018 LBFGS step = 0.000066056 Function value and RMS = -10089.8745302018 0.0000463271 after 5466 LBFGS steps Proposed step size: 0.0001178477 New energy: -10089.8745301608 LBFGS step = 0.000117848 Function value and RMS = -10089.8745301608 0.0000819534 after 5467 LBFGS steps Proposed step size: 0.0000885629 New energy: -10089.8745302176 LBFGS step = 0.000088563 Function value and RMS = -10089.8745302176 0.0000484088 after 5468 LBFGS steps Proposed step size: 0.0001054179 New energy: -10089.8745301804 LBFGS step = 0.000105418 Function value and RMS = -10089.8745301804 0.0000375646 after 5469 LBFGS steps Proposed step size: 0.0000919312 New energy: -10089.8745301664 LBFGS step = 0.000091931 Function value and RMS = -10089.8745301664 0.0000491010 after 5470 LBFGS steps Proposed step size: 0.0001373965 New energy: -10089.8745302027 LBFGS step = 0.000137397 Function value and RMS = -10089.8745302027 0.0000684889 after 5471 LBFGS steps Proposed step size: 0.0000435983 New energy: -10089.8745301673 LBFGS step = 0.000043598 Function value and RMS = -10089.8745301673 0.0000404903 after 5472 LBFGS steps Proposed step size: 0.0000480056 New energy: -10089.8745302241 LBFGS step = 0.000048006 Function value and RMS = -10089.8745302241 0.0000389298 after 5473 LBFGS steps Proposed step size: 0.0000583931 New energy: -10089.8745301813 LBFGS step = 0.000058393 Function value and RMS = -10089.8745301813 0.0000498200 after 5474 LBFGS steps Proposed step size: 0.0001236518 New energy: -10089.8745302288 LBFGS step = 0.000123652 Function value and RMS = -10089.8745302288 0.0000547271 after 5475 LBFGS steps Proposed step size: 0.0000863621 New energy: -10089.8745302372 LBFGS step = 0.000086362 Function value and RMS = -10089.8745302372 0.0000425490 after 5476 LBFGS steps Proposed step size: 0.0000815847 New energy: -10089.8745302055 LBFGS step = 0.000081585 Function value and RMS = -10089.8745302055 0.0000399650 after 5477 LBFGS steps Proposed step size: 0.0000665065 New energy: -10089.8745302502 LBFGS step = 0.000066506 Function value and RMS = -10089.8745302502 0.0000482856 after 5478 LBFGS steps Proposed step size: 0.0000824410 New energy: -10089.8745302400 LBFGS step = 0.000082441 Function value and RMS = -10089.8745302400 0.0000503964 after 5479 LBFGS steps Proposed step size: 0.0000699433 New energy: -10089.8745302372 LBFGS step = 0.000069943 Function value and RMS = -10089.8745302372 0.0000408785 after 5480 LBFGS steps Proposed step size: 0.0000460170 New energy: -10089.8745302716 LBFGS step = 0.000046017 Function value and RMS = -10089.8745302716 0.0000362001 after 5481 LBFGS steps Proposed step size: 0.0000694826 New energy: -10089.8745302493 LBFGS step = 0.000069483 Function value and RMS = -10089.8745302493 0.0000488009 after 5482 LBFGS steps Proposed step size: 0.0000790026 New energy: -10089.8745303145 LBFGS step = 0.000079003 Function value and RMS = -10089.8745303145 0.0000458089 after 5483 LBFGS steps Proposed step size: 0.0000700316 New energy: -10089.8745302167 LBFGS step = 0.000070032 Function value and RMS = -10089.8745302167 0.0000384078 after 5484 LBFGS steps Proposed step size: 0.0001226988 New energy: -10089.8745302781 LBFGS step = 0.000122699 Function value and RMS = -10089.8745302781 0.0000595764 after 5485 LBFGS steps Proposed step size: 0.0000381970 New energy: -10089.8745302316 LBFGS step = 0.000038197 Function value and RMS = -10089.8745302316 0.0000413494 after 5486 LBFGS steps Proposed step size: 0.0000531606 New energy: -10089.8745302558 LBFGS step = 0.000053161 Function value and RMS = -10089.8745302558 0.0000461055 after 5487 LBFGS steps Proposed step size: 0.0001078890 New energy: -10089.8745302400 LBFGS step = 0.000107889 Function value and RMS = -10089.8745302400 0.0000545039 after 5488 LBFGS steps Proposed step size: 0.0001769668 New energy: -10089.8745303061 LBFGS step = 0.000176967 Function value and RMS = -10089.8745303061 0.0001272756 after 5489 LBFGS steps Proposed step size: 0.0000186612 New energy: -10089.8745303722 LBFGS step = 0.000018661 Function value and RMS = -10089.8745303722 0.0000395248 after 5490 LBFGS steps Proposed step size: 0.0000170627 New energy: -10089.8745303173 LBFGS step = 0.000017063 Function value and RMS = -10089.8745303173 0.0000295569 after 5491 LBFGS steps Proposed step size: 0.0000711166 New energy: -10089.8745303387 LBFGS step = 0.000071117 Function value and RMS = -10089.8745303387 0.0000419501 after 5492 LBFGS steps Proposed step size: 0.0000899224 New energy: -10089.8745303517 LBFGS step = 0.000089922 Function value and RMS = -10089.8745303517 0.0000449413 after 5493 LBFGS steps Proposed step size: 0.0002384629 New energy: -10089.8745303089 LBFGS step = 0.000238463 Function value and RMS = -10089.8745303089 0.0001946119 after 5494 LBFGS steps Proposed step size: 0.0000391662 New energy: -10089.8745303610 LBFGS step = 0.000039166 Function value and RMS = -10089.8745303610 0.0000374094 after 5495 LBFGS steps Proposed step size: 0.0000030269 New energy: -10089.8745302958 LBFGS step = 0.000003027 Function value and RMS = -10089.8745302958 0.0000277334 after 5496 LBFGS steps Proposed step size: 0.0000495985 New energy: -10089.8745303946 LBFGS step = 0.000049599 Function value and RMS = -10089.8745303946 0.0000366444 after 5497 LBFGS steps Proposed step size: 0.0000711089 New energy: -10089.8745303554 LBFGS step = 0.000071109 Function value and RMS = -10089.8745303554 0.0000433825 after 5498 LBFGS steps Proposed step size: 0.0002258952 New energy: -10089.8745303601 LBFGS step = 0.000225895 Function value and RMS = -10089.8745303601 0.0001265800 after 5499 LBFGS steps Proposed step size: 0.0000295438 New energy: -10089.8745303182 LBFGS step = 0.000029544 Function value and RMS = -10089.8745303182 0.0000330303 after 5500 LBFGS steps Proposed step size: 0.0000030514 New energy: -10089.8745304001 LBFGS step = 0.000003051 Function value and RMS = -10089.8745304001 0.0000303444 after 5501 LBFGS steps Proposed step size: 0.0000583593 New energy: -10089.8745303731 LBFGS step = 0.000058359 Function value and RMS = -10089.8745303731 0.0000427666 after 5502 LBFGS steps Proposed step size: 0.0001192761 New energy: -10089.8745303238 LBFGS step = 0.000119276 Function value and RMS = -10089.8745303238 0.0001069440 after 5503 LBFGS steps Proposed step size: 0.0000320955 New energy: -10089.8745304355 LBFGS step = 0.000032095 Function value and RMS = -10089.8745304355 0.0000394976 after 5504 LBFGS steps Proposed step size: 0.0000415984 New energy: -10089.8745304001 LBFGS step = 0.000041598 Function value and RMS = -10089.8745304001 0.0000293468 after 5505 LBFGS steps Proposed step size: 0.0000652097 New energy: -10089.8745304327 LBFGS step = 0.000065210 Function value and RMS = -10089.8745304327 0.0000376188 after 5506 LBFGS steps Proposed step size: 0.0000955292 New energy: -10089.8745303713 LBFGS step = 0.000095529 Function value and RMS = -10089.8745303713 0.0000444608 after 5507 LBFGS steps Proposed step size: 0.0001940687 New energy: -10089.8745303918 LBFGS step = 0.000194069 Function value and RMS = -10089.8745303918 0.0001560026 after 5508 LBFGS steps Proposed step size: 0.0000141579 New energy: -10089.8745304318 LBFGS step = 0.000014158 Function value and RMS = -10089.8745304318 0.0000386007 after 5509 LBFGS steps Proposed step size: 0.0000077078 New energy: -10089.8745304216 LBFGS step = 0.000007708 Function value and RMS = -10089.8745304216 0.0000270926 after 5510 LBFGS steps Proposed step size: 0.0000301566 New energy: -10089.8745305231 LBFGS step = 0.000030157 Function value and RMS = -10089.8745305231 0.0000363961 after 5511 LBFGS steps Proposed step size: 0.0000716453 New energy: -10089.8745304001 LBFGS step = 0.000071645 Function value and RMS = -10089.8745304001 0.0000432781 after 5512 LBFGS steps Proposed step size: 0.0002233220 New energy: -10089.8745303815 LBFGS step = 0.000223322 Function value and RMS = -10089.8745303815 0.0001585734 after 5513 LBFGS steps Proposed step size: 0.0000259550 New energy: -10089.8745303955 LBFGS step = 0.000025955 Function value and RMS = -10089.8745303955 0.0000344951 after 5514 LBFGS steps Proposed step size: 0.0000163618 New energy: -10089.8745304337 LBFGS step = 0.000016362 Function value and RMS = -10089.8745304337 0.0000271796 after 5515 LBFGS steps Proposed step size: 0.0000707074 New energy: -10089.8745305296 LBFGS step = 0.000070707 Function value and RMS = -10089.8745305296 0.0000373451 after 5516 LBFGS steps Proposed step size: 0.0000856446 New energy: -10089.8745304141 LBFGS step = 0.000085645 Function value and RMS = -10089.8745304141 0.0000450798 after 5517 LBFGS steps Proposed step size: 0.0002222619 New energy: -10089.8745304197 LBFGS step = 0.000222262 Function value and RMS = -10089.8745304197 0.0001409604 after 5518 LBFGS steps Proposed step size: 0.0000503011 New energy: -10089.8745304486 LBFGS step = 0.000050301 Function value and RMS = -10089.8745304486 0.0000326722 after 5519 LBFGS steps Proposed step size: 0.0000057858 New energy: -10089.8745304467 LBFGS step = 0.000005786 Function value and RMS = -10089.8745304467 0.0000274912 after 5520 LBFGS steps Proposed step size: 0.0000361187 New energy: -10089.8745304979 LBFGS step = 0.000036119 Function value and RMS = -10089.8745304979 0.0000385421 after 5521 LBFGS steps Proposed step size: 0.0000842100 New energy: -10089.8745304234 LBFGS step = 0.000084210 Function value and RMS = -10089.8745304234 0.0000470873 after 5522 LBFGS steps Proposed step size: 0.0002387202 New energy: -10089.8745304570 LBFGS step = 0.000238720 Function value and RMS = -10089.8745304570 0.0001397139 after 5523 LBFGS steps Proposed step size: 0.0000314946 New energy: -10089.8745304691 LBFGS step = 0.000031495 Function value and RMS = -10089.8745304691 0.0000319258 after 5524 LBFGS steps Proposed step size: 0.0000139434 New energy: -10089.8745304393 LBFGS step = 0.000013943 Function value and RMS = -10089.8745304393 0.0000260354 after 5525 LBFGS steps Proposed step size: 0.0000595780 New energy: -10089.8745304998 LBFGS step = 0.000059578 Function value and RMS = -10089.8745304998 0.0000352683 after 5526 LBFGS steps Proposed step size: 0.0000767807 New energy: -10089.8745305352 LBFGS step = 0.000076781 Function value and RMS = -10089.8745305352 0.0000469537 after 5527 LBFGS steps Proposed step size: 0.0001456797 New energy: -10089.8745305119 LBFGS step = 0.000145680 Function value and RMS = -10089.8745305119 0.0000550167 after 5528 LBFGS steps Proposed step size: 0.0000172461 New energy: -10089.8745304951 LBFGS step = 0.000017246 Function value and RMS = -10089.8745304951 0.0000303277 after 5529 LBFGS steps Proposed step size: 0.0000201977 New energy: -10089.8745305054 LBFGS step = 0.000020198 Function value and RMS = -10089.8745305054 0.0000383195 after 5530 LBFGS steps Proposed step size: 0.0000452592 New energy: -10089.8745305054 LBFGS step = 0.000045259 Function value and RMS = -10089.8745305054 0.0000444448 after 5531 LBFGS steps Proposed step size: 0.0001510923 New energy: -10089.8745305603 LBFGS step = 0.000151092 Function value and RMS = -10089.8745305603 0.0000852167 after 5532 LBFGS steps Proposed step size: 0.0000366896 New energy: -10089.8745305678 LBFGS step = 0.000036690 Function value and RMS = -10089.8745305678 0.0000314779 after 5533 LBFGS steps Proposed step size: 0.0000332731 New energy: -10089.8745305175 LBFGS step = 0.000033273 Function value and RMS = -10089.8745305175 0.0000311311 after 5534 LBFGS steps Proposed step size: 0.0000586755 New energy: -10089.8745305827 LBFGS step = 0.000058676 Function value and RMS = -10089.8745305827 0.0000402619 after 5535 LBFGS steps Proposed step size: 0.0001084818 New energy: -10089.8745305231 LBFGS step = 0.000108482 Function value and RMS = -10089.8745305231 0.0000639069 after 5536 LBFGS steps Proposed step size: 0.0001093812 New energy: -10089.8745305594 LBFGS step = 0.000109381 Function value and RMS = -10089.8745305594 0.0000391389 after 5537 LBFGS steps Proposed step size: 0.0000279744 New energy: -10089.8745305277 LBFGS step = 0.000027974 Function value and RMS = -10089.8745305277 0.0000287064 after 5538 LBFGS steps Proposed step size: 0.0000437155 New energy: -10089.8745306553 LBFGS step = 0.000043716 Function value and RMS = -10089.8745306553 0.0000464647 after 5539 LBFGS steps Proposed step size: 0.0000472683 New energy: -10089.8745305650 LBFGS step = 0.000047268 Function value and RMS = -10089.8745305650 0.0000514571 after 5540 LBFGS steps Proposed step size: 0.0000461369 New energy: -10089.8745305948 LBFGS step = 0.000046137 Function value and RMS = -10089.8745305948 0.0000399050 after 5541 LBFGS steps Proposed step size: 0.0001371410 New energy: -10089.8745305464 LBFGS step = 0.000137141 Function value and RMS = -10089.8745305464 0.0000534272 after 5542 LBFGS steps Proposed step size: 0.0000609539 New energy: -10089.8745305901 LBFGS step = 0.000060954 Function value and RMS = -10089.8745305901 0.0000499517 after 5543 LBFGS steps Proposed step size: 0.0000038460 New energy: -10089.8745305398 LBFGS step = 0.000003846 Function value and RMS = -10089.8745305398 0.0000369522 after 5544 LBFGS steps Proposed step size: 0.0000622586 New energy: -10089.8745306209 LBFGS step = 0.000062259 Function value and RMS = -10089.8745306209 0.0000323222 after 5545 LBFGS steps Proposed step size: 0.0000489047 New energy: -10089.8745306330 LBFGS step = 0.000048905 Function value and RMS = -10089.8745306330 0.0000488363 after 5546 LBFGS steps Proposed step size: 0.0000489404 New energy: -10089.8745306693 LBFGS step = 0.000048940 Function value and RMS = -10089.8745306693 0.0000402656 after 5547 LBFGS steps Proposed step size: 0.0001377958 New energy: -10089.8745306144 LBFGS step = 0.000137796 Function value and RMS = -10089.8745306144 0.0000725212 after 5548 LBFGS steps Proposed step size: 0.0000644510 New energy: -10089.8745306209 LBFGS step = 0.000064451 Function value and RMS = -10089.8745306209 0.0000417302 after 5549 LBFGS steps Proposed step size: 0.0000183874 New energy: -10089.8745306404 LBFGS step = 0.000018387 Function value and RMS = -10089.8745306404 0.0000295879 after 5550 LBFGS steps Proposed step size: 0.0000111170 New energy: -10089.8745306320 LBFGS step = 0.000011117 Function value and RMS = -10089.8745306320 0.0000274985 after 5551 LBFGS steps Proposed step size: 0.0000803824 New energy: -10089.8745306041 LBFGS step = 0.000080382 Function value and RMS = -10089.8745306041 0.0000673206 after 5552 LBFGS steps Proposed step size: 0.0000411126 New energy: -10089.8745306479 LBFGS step = 0.000041113 Function value and RMS = -10089.8745306479 0.0000364740 after 5553 LBFGS steps Proposed step size: 0.0000856497 New energy: -10089.8745306507 LBFGS step = 0.000085650 Function value and RMS = -10089.8745306507 0.0000282135 after 5554 LBFGS steps Proposed step size: 0.0000652843 New energy: -10089.8745306032 LBFGS step = 0.000065284 Function value and RMS = -10089.8745306032 0.0000337042 after 5555 LBFGS steps Proposed step size: 0.0000976572 New energy: -10089.8745305985 LBFGS step = 0.000097657 Function value and RMS = -10089.8745305985 0.0000723543 after 5556 LBFGS steps Proposed step size: 0.0000499790 New energy: -10089.8745306749 LBFGS step = 0.000049979 Function value and RMS = -10089.8745306749 0.0000320934 after 5557 LBFGS steps Proposed step size: 0.0000129797 New energy: -10089.8745306479 LBFGS step = 0.000012980 Function value and RMS = -10089.8745306479 0.0000255924 after 5558 LBFGS steps Proposed step size: 0.0000080743 New energy: -10089.8745306153 LBFGS step = 0.000008074 Function value and RMS = -10089.8745306153 0.0000340299 after 5559 LBFGS steps Proposed step size: 0.0000598045 New energy: -10089.8745307149 LBFGS step = 0.000059805 Function value and RMS = -10089.8745307149 0.0000706280 after 5560 LBFGS steps Proposed step size: 0.0000285067 New energy: -10089.8745306721 LBFGS step = 0.000028507 Function value and RMS = -10089.8745306721 0.0000352527 after 5561 LBFGS steps Proposed step size: 0.0000717895 New energy: -10089.8745306162 LBFGS step = 0.000071790 Function value and RMS = -10089.8745306162 0.0000267096 after 5562 LBFGS steps Proposed step size: 0.0000600466 New energy: -10089.8745306926 LBFGS step = 0.000060047 Function value and RMS = -10089.8745306926 0.0000322028 after 5563 LBFGS steps Proposed step size: 0.0000768608 New energy: -10089.8745306591 LBFGS step = 0.000076861 Function value and RMS = -10089.8745306591 0.0000373124 after 5564 LBFGS steps Proposed step size: 0.0001306665 New energy: -10089.8745306805 LBFGS step = 0.000130666 Function value and RMS = -10089.8745306805 0.0001518130 after 5565 LBFGS steps Proposed step size: 0.0000631977 New energy: -10089.8745306814 LBFGS step = 0.000063198 Function value and RMS = -10089.8745306814 0.0000248313 after 5566 LBFGS steps Proposed step size: 0.0000131048 New energy: -10089.8745307568 LBFGS step = 0.000013105 Function value and RMS = -10089.8745307568 0.0000202385 after 5567 LBFGS steps Proposed step size: 0.0000070517 New energy: -10089.8745306721 LBFGS step = 0.000007052 Function value and RMS = -10089.8745306721 0.0000266084 after 5568 LBFGS steps Proposed step size: 0.0000419841 New energy: -10089.8745306833 LBFGS step = 0.000041984 Function value and RMS = -10089.8745306833 0.0000395744 after 5569 LBFGS steps Proposed step size: 0.0001083650 New energy: -10089.8745306423 LBFGS step = 0.000108365 Function value and RMS = -10089.8745306423 0.0000448560 after 5570 LBFGS steps Proposed step size: 0.0000479553 New energy: -10089.8745306693 LBFGS step = 0.000047955 Function value and RMS = -10089.8745306693 0.0000264581 after 5571 LBFGS steps Proposed step size: 0.0000614962 New energy: -10089.8745306702 LBFGS step = 0.000061496 Function value and RMS = -10089.8745306702 0.0000305518 after 5572 LBFGS steps Proposed step size: 0.0000476879 New energy: -10089.8745306712 LBFGS step = 0.000047688 Function value and RMS = -10089.8745306712 0.0000381595 after 5573 LBFGS steps Proposed step size: 0.0000755361 New energy: -10089.8745307168 LBFGS step = 0.000075536 Function value and RMS = -10089.8745307168 0.0000402066 after 5574 LBFGS steps Proposed step size: 0.0000250515 New energy: -10089.8745306907 LBFGS step = 0.000025051 Function value and RMS = -10089.8745306907 0.0000311132 after 5575 LBFGS steps Proposed step size: 0.0000116434 New energy: -10089.8745306721 LBFGS step = 0.000011643 Function value and RMS = -10089.8745306721 0.0000297734 after 5576 LBFGS steps Proposed step size: 0.0000227541 New energy: -10089.8745306795 LBFGS step = 0.000022754 Function value and RMS = -10089.8745306795 0.0000328365 after 5577 LBFGS steps Proposed step size: 0.0001001998 New energy: -10089.8745307159 LBFGS step = 0.000100200 Function value and RMS = -10089.8745307159 0.0000621733 after 5578 LBFGS steps Proposed step size: 0.0000439182 New energy: -10089.8745307242 LBFGS step = 0.000043918 Function value and RMS = -10089.8745307242 0.0000292724 after 5579 LBFGS steps Proposed step size: 0.0000336032 New energy: -10089.8745307093 LBFGS step = 0.000033603 Function value and RMS = -10089.8745307093 0.0000255348 after 5580 LBFGS steps Proposed step size: 0.0000498029 New energy: -10089.8745307028 LBFGS step = 0.000049803 Function value and RMS = -10089.8745307028 0.0000312913 after 5581 LBFGS steps Proposed step size: 0.0000702508 New energy: -10089.8745307121 LBFGS step = 0.000070251 Function value and RMS = -10089.8745307121 0.0000645508 after 5582 LBFGS steps Proposed step size: 0.0000281666 New energy: -10089.8745306497 LBFGS step = 0.000028167 Function value and RMS = -10089.8745306497 0.0000323744 after 5583 LBFGS steps Proposed step size: 0.0000161507 New energy: -10089.8745307066 LBFGS step = 0.000016151 Function value and RMS = -10089.8745307066 0.0000247236 after 5584 LBFGS steps Proposed step size: 0.0000200108 New energy: -10089.8745307242 LBFGS step = 0.000020011 Function value and RMS = -10089.8745307242 0.0000298422 after 5585 LBFGS steps Proposed step size: 0.0000581702 New energy: -10089.8745306935 LBFGS step = 0.000058170 Function value and RMS = -10089.8745306935 0.0000485043 after 5586 LBFGS steps Proposed step size: 0.0000658619 New energy: -10089.8745307447 LBFGS step = 0.000065862 Function value and RMS = -10089.8745307447 0.0000330597 after 5587 LBFGS steps Proposed step size: 0.0000293407 New energy: -10089.8745307280 LBFGS step = 0.000029341 Function value and RMS = -10089.8745307280 0.0000232932 after 5588 LBFGS steps Proposed step size: 0.0000575460 New energy: -10089.8745307382 LBFGS step = 0.000057546 Function value and RMS = -10089.8745307382 0.0000320950 after 5589 LBFGS steps Proposed step size: 0.0000461397 New energy: -10089.8745307270 LBFGS step = 0.000046140 Function value and RMS = -10089.8745307270 0.0000466624 after 5590 LBFGS steps Proposed step size: 0.0000224346 New energy: -10089.8745306982 LBFGS step = 0.000022435 Function value and RMS = -10089.8745306982 0.0000322396 after 5591 LBFGS steps Proposed step size: 0.0000568387 New energy: -10089.8745307624 LBFGS step = 0.000056839 Function value and RMS = -10089.8745307624 0.0000274054 after 5592 LBFGS steps Proposed step size: 0.0000286453 New energy: -10089.8745307196 LBFGS step = 0.000028645 Function value and RMS = -10089.8745307196 0.0000368278 after 5593 LBFGS steps Proposed step size: 0.0000315101 New energy: -10089.8745307671 LBFGS step = 0.000031510 Function value and RMS = -10089.8745307671 0.0000325259 after 5594 LBFGS steps Proposed step size: 0.0001019894 New energy: -10089.8745307503 LBFGS step = 0.000101989 Function value and RMS = -10089.8745307503 0.0000670927 after 5595 LBFGS steps Proposed step size: 0.0000480223 New energy: -10089.8745307857 LBFGS step = 0.000048022 Function value and RMS = -10089.8745307857 0.0000296497 after 5596 LBFGS steps Proposed step size: 0.0000074104 New energy: -10089.8745307475 LBFGS step = 0.000007410 Function value and RMS = -10089.8745307475 0.0000230078 after 5597 LBFGS steps Proposed step size: 0.0000198439 New energy: -10089.8745307438 LBFGS step = 0.000019844 Function value and RMS = -10089.8745307438 0.0000294024 after 5598 LBFGS steps Proposed step size: 0.0000774276 New energy: -10089.8745308015 LBFGS step = 0.000077428 Function value and RMS = -10089.8745308015 0.0000747952 after 5599 LBFGS steps Proposed step size: 0.0000038977 New energy: -10089.8745307848 LBFGS step = 0.000003898 Function value and RMS = -10089.8745307848 0.0000291265 after 5600 LBFGS steps Proposed step size: 0.0000277799 New energy: -10089.8745308239 LBFGS step = 0.000027780 Function value and RMS = -10089.8745308239 0.0000200787 after 5601 LBFGS steps Proposed step size: 0.0000481859 New energy: -10089.8745307429 LBFGS step = 0.000048186 Function value and RMS = -10089.8745307429 0.0000275178 after 5602 LBFGS steps Proposed step size: 0.0000555711 New energy: -10089.8745307866 LBFGS step = 0.000055571 Function value and RMS = -10089.8745307866 0.0000322794 after 5603 LBFGS steps Proposed step size: 0.0001340522 New energy: -10089.8745308192 LBFGS step = 0.000134052 Function value and RMS = -10089.8745308192 0.0001170968 after 5604 LBFGS steps Proposed step size: 0.0000350794 New energy: -10089.8745307941 LBFGS step = 0.000035079 Function value and RMS = -10089.8745307941 0.0000256711 after 5605 LBFGS steps Proposed step size: 0.0000090331 New energy: -10089.8745307866 LBFGS step = 0.000009033 Function value and RMS = -10089.8745307866 0.0000208413 after 5606 LBFGS steps Proposed step size: 0.0000183885 New energy: -10089.8745308407 LBFGS step = 0.000018389 Function value and RMS = -10089.8745308407 0.0000280433 after 5607 LBFGS steps Proposed step size: 0.0000486634 New energy: -10089.8745308090 LBFGS step = 0.000048663 Function value and RMS = -10089.8745308090 0.0000428194 after 5608 LBFGS steps Proposed step size: 0.0000974850 New energy: -10089.8745308397 LBFGS step = 0.000097485 Function value and RMS = -10089.8745308397 0.0000348938 after 5609 LBFGS steps Proposed step size: 0.0000293843 New energy: -10089.8745307596 LBFGS step = 0.000029384 Function value and RMS = -10089.8745307596 0.0000228759 after 5610 LBFGS steps Proposed step size: 0.0000489777 New energy: -10089.8745307485 LBFGS step = 0.000048978 Function value and RMS = -10089.8745307485 0.0000311518 after 5611 LBFGS steps Proposed step size: 0.0000436893 New energy: -10089.8745308248 LBFGS step = 0.000043689 Function value and RMS = -10089.8745308248 0.0000450432 after 5612 LBFGS steps Proposed step size: 0.0000373606 New energy: -10089.8745308816 LBFGS step = 0.000037361 Function value and RMS = -10089.8745308816 0.0000303301 after 5613 LBFGS steps Proposed step size: 0.0000403377 New energy: -10089.8745308826 LBFGS step = 0.000040338 Function value and RMS = -10089.8745308826 0.0000332750 after 5614 LBFGS steps Proposed step size: 0.0000359348 New energy: -10089.8745308388 LBFGS step = 0.000035935 Function value and RMS = -10089.8745308388 0.0000367319 after 5615 LBFGS steps Proposed step size: 0.0000091528 New energy: -10089.8745308053 LBFGS step = 0.000009153 Function value and RMS = -10089.8745308053 0.0000288377 after 5616 LBFGS steps Proposed step size: 0.0000561923 New energy: -10089.8745308341 LBFGS step = 0.000056192 Function value and RMS = -10089.8745308341 0.0000306574 after 5617 LBFGS steps Proposed step size: 0.0000572291 New energy: -10089.8745308369 LBFGS step = 0.000057229 Function value and RMS = -10089.8745308369 0.0000518133 after 5618 LBFGS steps Proposed step size: 0.0000071813 New energy: -10089.8745307717 LBFGS step = 0.000007181 Function value and RMS = -10089.8745307717 0.0000277141 after 5619 LBFGS steps Proposed step size: 0.0000265853 New energy: -10089.8745308109 LBFGS step = 0.000026585 Function value and RMS = -10089.8745308109 0.0000215613 after 5620 LBFGS steps Proposed step size: 0.0000302763 New energy: -10089.8745309021 LBFGS step = 0.000030276 Function value and RMS = -10089.8745309021 0.0000274327 after 5621 LBFGS steps Proposed step size: 0.0000525506 New energy: -10089.8745308826 LBFGS step = 0.000052551 Function value and RMS = -10089.8745308826 0.0000289654 after 5622 LBFGS steps Proposed step size: 0.0001012772 New energy: -10089.8745307783 LBFGS step = 0.000101277 Function value and RMS = -10089.8745307783 0.0001425921 after 5623 LBFGS steps Proposed step size: 0.0000099461 New energy: -10089.8745308947 LBFGS step = 0.000009946 Function value and RMS = -10089.8745308947 0.0000272521 after 5624 LBFGS steps Proposed step size: 0.0000056787 New energy: -10089.8745309105 LBFGS step = 0.000005679 Function value and RMS = -10089.8745309105 0.0000182555 after 5625 LBFGS steps Proposed step size: 0.0000412534 New energy: -10089.8745308872 LBFGS step = 0.000041253 Function value and RMS = -10089.8745308872 0.0000231552 after 5626 LBFGS steps Proposed step size: 0.0000491638 New energy: -10089.8745308043 LBFGS step = 0.000049164 Function value and RMS = -10089.8745308043 0.0000384036 after 5627 LBFGS steps Proposed step size: 0.0000577955 New energy: -10089.8745308733 LBFGS step = 0.000057796 Function value and RMS = -10089.8745308733 0.0000234299 after 5628 LBFGS steps Proposed step size: 0.0000381548 New energy: -10089.8745309310 LBFGS step = 0.000038155 Function value and RMS = -10089.8745309310 0.0000217776 after 5629 LBFGS steps Proposed step size: 0.0000609723 New energy: -10089.8745308993 LBFGS step = 0.000060972 Function value and RMS = -10089.8745308993 0.0000540665 after 5630 LBFGS steps Proposed step size: 0.0000048100 New energy: -10089.8745308472 LBFGS step = 0.000004810 Function value and RMS = -10089.8745308472 0.0000241871 after 5631 LBFGS steps Proposed step size: 0.0000055955 New energy: -10089.8745308751 LBFGS step = 0.000005596 Function value and RMS = -10089.8745308751 0.0000213964 after 5632 LBFGS steps Proposed step size: 0.0000304098 New energy: -10089.8745308891 LBFGS step = 0.000030410 Function value and RMS = -10089.8745308891 0.0000264331 after 5633 LBFGS steps Proposed step size: 0.0000532765 New energy: -10089.8745308938 LBFGS step = 0.000053276 Function value and RMS = -10089.8745308938 0.0000376906 after 5634 LBFGS steps Proposed step size: 0.0000655709 New energy: -10089.8745308202 LBFGS step = 0.000065571 Function value and RMS = -10089.8745308202 0.0000247297 after 5635 LBFGS steps Proposed step size: 0.0000236781 New energy: -10089.8745308965 LBFGS step = 0.000023678 Function value and RMS = -10089.8745308965 0.0000204164 after 5636 LBFGS steps Proposed step size: 0.0000339519 New energy: -10089.8745309068 LBFGS step = 0.000033952 Function value and RMS = -10089.8745309068 0.0000301644 after 5637 LBFGS steps Proposed step size: 0.0000171823 New energy: -10089.8745309142 LBFGS step = 0.000017182 Function value and RMS = -10089.8745309142 0.0000288716 after 5638 LBFGS steps Proposed step size: 0.0000228720 New energy: -10089.8745308938 LBFGS step = 0.000022872 Function value and RMS = -10089.8745308938 0.0000256855 after 5639 LBFGS steps Proposed step size: 0.0000469309 New energy: -10089.8745309003 LBFGS step = 0.000046931 Function value and RMS = -10089.8745309003 0.0000381064 after 5640 LBFGS steps Proposed step size: 0.0000356700 New energy: -10089.8745308472 LBFGS step = 0.000035670 Function value and RMS = -10089.8745308472 0.0000287847 after 5641 LBFGS steps Proposed step size: 0.0000173110 New energy: -10089.8745308612 LBFGS step = 0.000017311 Function value and RMS = -10089.8745308612 0.0000243443 after 5642 LBFGS steps Proposed step size: 0.0000565700 New energy: -10089.8745309655 LBFGS step = 0.000056570 Function value and RMS = -10089.8745309655 0.0000334239 after 5643 LBFGS steps Proposed step size: 0.0000334531 New energy: -10089.8745309124 LBFGS step = 0.000033453 Function value and RMS = -10089.8745309124 0.0000390041 after 5644 LBFGS steps Proposed step size: 0.0000044565 New energy: -10089.8745308779 LBFGS step = 0.000004457 Function value and RMS = -10089.8745308779 0.0000255137 after 5645 LBFGS steps Proposed step size: 0.0000261401 New energy: -10089.8745309403 LBFGS step = 0.000026140 Function value and RMS = -10089.8745309403 0.0000213612 after 5646 LBFGS steps Proposed step size: 0.0000219291 New energy: -10089.8745309813 LBFGS step = 0.000021929 Function value and RMS = -10089.8745309813 0.0000241145 after 5647 LBFGS steps Proposed step size: 0.0000774820 New energy: -10089.8745308463 LBFGS step = 0.000077482 Function value and RMS = -10089.8745308463 0.0000549702 after 5648 LBFGS steps Proposed step size: 0.0000092035 New energy: -10089.8745308854 LBFGS step = 0.000009204 Function value and RMS = -10089.8745308854 0.0000194974 after 5649 LBFGS steps Proposed step size: 0.0000029624 New energy: -10089.8745308788 LBFGS step = 0.000002962 Function value and RMS = -10089.8745308788 0.0000182063 after 5650 LBFGS steps Proposed step size: 0.0000196774 New energy: -10089.8745309142 LBFGS step = 0.000019677 Function value and RMS = -10089.8745309142 0.0000224282 after 5651 LBFGS steps Proposed step size: 0.0000381700 New energy: -10089.8745309524 LBFGS step = 0.000038170 Function value and RMS = -10089.8745309524 0.0000571996 after 5652 LBFGS steps Proposed step size: 0.0000157402 New energy: -10089.8745308705 LBFGS step = 0.000015740 Function value and RMS = -10089.8745308705 0.0000236158 after 5653 LBFGS steps Proposed step size: 0.0000188803 New energy: -10089.8745308714 LBFGS step = 0.000018880 Function value and RMS = -10089.8745308714 0.0000165831 after 5654 LBFGS steps Proposed step size: 0.0000240770 New energy: -10089.8745308649 LBFGS step = 0.000024077 Function value and RMS = -10089.8745308649 0.0000209511 after 5655 LBFGS steps Proposed step size: 0.0000302589 New energy: -10089.8745309170 LBFGS step = 0.000030259 Function value and RMS = -10089.8745309170 0.0000220497 after 5656 LBFGS steps Proposed step size: 0.0000805791 New energy: -10089.8745309068 LBFGS step = 0.000080579 Function value and RMS = -10089.8745309068 0.0001008254 after 5657 LBFGS steps Proposed step size: 0.0000191096 New energy: -10089.8745309133 LBFGS step = 0.000019110 Function value and RMS = -10089.8745309133 0.0000203364 after 5658 LBFGS steps Proposed step size: 0.0000017684 New energy: -10089.8745308844 LBFGS step = 0.000001768 Function value and RMS = -10089.8745308844 0.0000144005 after 5659 LBFGS steps Proposed step size: 0.0000206324 New energy: -10089.8745308900 LBFGS step = 0.000020632 Function value and RMS = -10089.8745308900 0.0000185140 after 5660 LBFGS steps Proposed step size: 0.0000290564 New energy: -10089.8745309236 LBFGS step = 0.000029056 Function value and RMS = -10089.8745309236 0.0000281135 after 5661 LBFGS steps Proposed step size: 0.0000562760 New energy: -10089.8745308686 LBFGS step = 0.000056276 Function value and RMS = -10089.8745308686 0.0000250494 after 5662 LBFGS steps Proposed step size: 0.0000190332 New energy: -10089.8745308826 LBFGS step = 0.000019033 Function value and RMS = -10089.8745308826 0.0000201529 after 5663 LBFGS steps Proposed step size: 0.0000208147 New energy: -10089.8745308826 LBFGS step = 0.000020815 Function value and RMS = -10089.8745308826 0.0000216281 after 5664 LBFGS steps Proposed step size: 0.0000178166 New energy: -10089.8745308761 LBFGS step = 0.000017817 Function value and RMS = -10089.8745308761 0.0000258668 after 5665 LBFGS steps Proposed step size: 0.0000459812 New energy: -10089.8745308807 LBFGS step = 0.000045981 Function value and RMS = -10089.8745308807 0.0000338224 after 5666 LBFGS steps Proposed step size: 0.0000106850 New energy: -10089.8745308733 LBFGS step = 0.000010685 Function value and RMS = -10089.8745308733 0.0000193453 after 5667 LBFGS steps Proposed step size: 0.0000065174 New energy: -10089.8745309431 LBFGS step = 0.000006517 Function value and RMS = -10089.8745309431 0.0000190587 after 5668 LBFGS steps Proposed step size: 0.0000233797 New energy: -10089.8745308900 LBFGS step = 0.000023380 Function value and RMS = -10089.8745308900 0.0000228997 after 5669 LBFGS steps Proposed step size: 0.0000533366 New energy: -10089.8745309664 LBFGS step = 0.000053337 Function value and RMS = -10089.8745309664 0.0000485856 after 5670 LBFGS steps Proposed step size: 0.0000065920 New energy: -10089.8745309217 LBFGS step = 0.000006592 Function value and RMS = -10089.8745309217 0.0000185434 after 5671 LBFGS steps Proposed step size: 0.0000140470 New energy: -10089.8745309357 LBFGS step = 0.000014047 Function value and RMS = -10089.8745309357 0.0000165677 after 5672 LBFGS steps Proposed step size: 0.0000210131 New energy: -10089.8745308667 LBFGS step = 0.000021013 Function value and RMS = -10089.8745308667 0.0000201962 after 5673 LBFGS steps Proposed step size: 0.0000410017 New energy: -10089.8745309208 LBFGS step = 0.000041002 Function value and RMS = -10089.8745309208 0.0000252875 after 5674 LBFGS steps Proposed step size: 0.0000931543 New energy: -10089.8745309105 LBFGS step = 0.000093154 Function value and RMS = -10089.8745309105 0.0000801616 after 5675 LBFGS steps Proposed step size: 0.0000234302 New energy: -10089.8745309319 LBFGS step = 0.000023430 Function value and RMS = -10089.8745309319 0.0000180594 after 5676 LBFGS steps Proposed step size: 0.0000018096 New energy: -10089.8745309385 LBFGS step = 0.000001810 Function value and RMS = -10089.8745309385 0.0000154320 after 5677 LBFGS steps Proposed step size: 0.0000188373 New energy: -10089.8745309031 LBFGS step = 0.000018837 Function value and RMS = -10089.8745309031 0.0000212602 after 5678 LBFGS steps Proposed step size: 0.0000346268 New energy: -10089.8745309412 LBFGS step = 0.000034627 Function value and RMS = -10089.8745309412 0.0000315579 after 5679 LBFGS steps Proposed step size: 0.0000614731 New energy: -10089.8745309515 LBFGS step = 0.000061473 Function value and RMS = -10089.8745309515 0.0000236679 after 5680 LBFGS steps Proposed step size: 0.0000256872 New energy: -10089.8745309236 LBFGS step = 0.000025687 Function value and RMS = -10089.8745309236 0.0000176573 after 5681 LBFGS steps Proposed step size: 0.0000360432 New energy: -10089.8745309394 LBFGS step = 0.000036043 Function value and RMS = -10089.8745309394 0.0000283629 after 5682 LBFGS steps Proposed step size: 0.0000241360 New energy: -10089.8745309534 LBFGS step = 0.000024136 Function value and RMS = -10089.8745309534 0.0000256893 after 5683 LBFGS steps Proposed step size: 0.0000245804 New energy: -10089.8745309087 LBFGS step = 0.000024580 Function value and RMS = -10089.8745309087 0.0000220979 after 5684 LBFGS steps Proposed step size: 0.0000453298 New energy: -10089.8745309440 LBFGS step = 0.000045330 Function value and RMS = -10089.8745309440 0.0000357622 after 5685 LBFGS steps Proposed step size: 0.0000394495 New energy: -10089.8745309766 LBFGS step = 0.000039449 Function value and RMS = -10089.8745309766 0.0000299319 after 5686 LBFGS steps Proposed step size: 0.0000057239 New energy: -10089.8745309822 LBFGS step = 0.000005724 Function value and RMS = -10089.8745309822 0.0000223692 after 5687 LBFGS steps Proposed step size: 0.0000409228 New energy: -10089.8745309720 LBFGS step = 0.000040923 Function value and RMS = -10089.8745309720 0.0000253164 after 5688 LBFGS steps Proposed step size: 0.0000429112 New energy: -10089.8745309422 LBFGS step = 0.000042911 Function value and RMS = -10089.8745309422 0.0000387727 after 5689 LBFGS steps Proposed step size: 0.0000171753 New energy: -10089.8745309506 LBFGS step = 0.000017175 Function value and RMS = -10089.8745309506 0.0000274496 after 5690 LBFGS steps Proposed step size: 0.0000648360 New energy: -10089.8745309478 LBFGS step = 0.000064836 Function value and RMS = -10089.8745309478 0.0000207706 after 5691 LBFGS steps Proposed step size: 0.0000268824 New energy: -10089.8745309031 LBFGS step = 0.000026882 Function value and RMS = -10089.8745309031 0.0000256188 after 5692 LBFGS steps Proposed step size: 0.0000468849 New energy: -10089.8745310102 LBFGS step = 0.000046885 Function value and RMS = -10089.8745310102 0.0000215276 after 5693 LBFGS steps Proposed step size: 0.0000427772 New energy: -10089.8745309785 LBFGS step = 0.000042777 Function value and RMS = -10089.8745309785 0.0000391470 after 5694 LBFGS steps Proposed step size: 0.0000234695 New energy: -10089.8745309813 LBFGS step = 0.000023469 Function value and RMS = -10089.8745309813 0.0000207383 after 5695 LBFGS steps Proposed step size: 0.0000143264 New energy: -10089.8745309468 LBFGS step = 0.000014326 Function value and RMS = -10089.8745309468 0.0000182881 after 5696 LBFGS steps Proposed step size: 0.0000231483 New energy: -10089.8745309375 LBFGS step = 0.000023148 Function value and RMS = -10089.8745309375 0.0000258743 after 5697 LBFGS steps Proposed step size: 0.0000396847 New energy: -10089.8745309412 LBFGS step = 0.000039685 Function value and RMS = -10089.8745309412 0.0000252156 after 5698 LBFGS steps Proposed step size: 0.0000363922 New energy: -10089.8745310055 LBFGS step = 0.000036392 Function value and RMS = -10089.8745310055 0.0000227072 after 5699 LBFGS steps Proposed step size: 0.0000559632 New energy: -10089.8745310195 LBFGS step = 0.000055963 Function value and RMS = -10089.8745310195 0.0000328315 after 5700 LBFGS steps Proposed step size: 0.0000142518 New energy: -10089.8745310241 LBFGS step = 0.000014252 Function value and RMS = -10089.8745310241 0.0000220175 after 5701 LBFGS steps Proposed step size: 0.0000115663 New energy: -10089.8745309263 LBFGS step = 0.000011566 Function value and RMS = -10089.8745309263 0.0000221669 after 5702 LBFGS steps Proposed step size: 0.0000342888 New energy: -10089.8745310223 LBFGS step = 0.000034289 Function value and RMS = -10089.8745310223 0.0000328576 after 5703 LBFGS steps Proposed step size: 0.0000436674 New energy: -10089.8745310334 LBFGS step = 0.000043667 Function value and RMS = -10089.8745310334 0.0000276660 after 5704 LBFGS steps Proposed step size: 0.0000225250 New energy: -10089.8745309589 LBFGS step = 0.000022525 Function value and RMS = -10089.8745309589 0.0000210998 after 5705 LBFGS steps Proposed step size: 0.0000582327 New energy: -10089.8745310903 LBFGS step = 0.000058233 Function value and RMS = -10089.8745310903 0.0000257370 after 5706 LBFGS steps Proposed step size: 0.0000357292 New energy: -10089.8745309655 LBFGS step = 0.000035729 Function value and RMS = -10089.8745309655 0.0000405390 after 5707 LBFGS steps Proposed step size: 0.0000084171 New energy: -10089.8745309310 LBFGS step = 0.000008417 Function value and RMS = -10089.8745309310 0.0000251079 after 5708 LBFGS steps Proposed step size: 0.0000212141 New energy: -10089.8745310036 LBFGS step = 0.000021214 Function value and RMS = -10089.8745310036 0.0000207785 after 5709 LBFGS steps Proposed step size: 0.0000198883 New energy: -10089.8745309897 LBFGS step = 0.000019888 Function value and RMS = -10089.8745309897 0.0000232697 after 5710 LBFGS steps Proposed step size: 0.0000780002 New energy: -10089.8745310400 LBFGS step = 0.000078000 Function value and RMS = -10089.8745310400 0.0000670269 after 5711 LBFGS steps Proposed step size: 0.0000166802 New energy: -10089.8745309953 LBFGS step = 0.000016680 Function value and RMS = -10089.8745309953 0.0000206798 after 5712 LBFGS steps Proposed step size: 0.0000097651 New energy: -10089.8745310409 LBFGS step = 0.000009765 Function value and RMS = -10089.8745310409 0.0000174727 after 5713 LBFGS steps Proposed step size: 0.0000323039 New energy: -10089.8745310009 LBFGS step = 0.000032304 Function value and RMS = -10089.8745310009 0.0000230295 after 5714 LBFGS steps Proposed step size: 0.0000415012 New energy: -10089.8745310046 LBFGS step = 0.000041501 Function value and RMS = -10089.8745310046 0.0000369973 after 5715 LBFGS steps Proposed step size: 0.0000564871 New energy: -10089.8745309953 LBFGS step = 0.000056487 Function value and RMS = -10089.8745309953 0.0000238743 after 5716 LBFGS steps Proposed step size: 0.0000248429 New energy: -10089.8745310763 LBFGS step = 0.000024843 Function value and RMS = -10089.8745310763 0.0000191781 after 5717 LBFGS steps Proposed step size: 0.0000356708 New energy: -10089.8745309860 LBFGS step = 0.000035671 Function value and RMS = -10089.8745309860 0.0000314292 after 5718 LBFGS steps Proposed step size: 0.0000187525 New energy: -10089.8745310372 LBFGS step = 0.000018753 Function value and RMS = -10089.8745310372 0.0000294563 after 5719 LBFGS steps Proposed step size: 0.0000126686 New energy: -10089.8745309692 LBFGS step = 0.000012669 Function value and RMS = -10089.8745309692 0.0000228536 after 5720 LBFGS steps Proposed step size: 0.0000432935 New energy: -10089.8745310251 LBFGS step = 0.000043293 Function value and RMS = -10089.8745310251 0.0000250597 after 5721 LBFGS steps Proposed step size: 0.0000276588 New energy: -10089.8745310055 LBFGS step = 0.000027659 Function value and RMS = -10089.8745310055 0.0000295545 after 5722 LBFGS steps Proposed step size: 0.0000198681 New energy: -10089.8745310344 LBFGS step = 0.000019868 Function value and RMS = -10089.8745310344 0.0000238977 after 5723 LBFGS steps Proposed step size: 0.0000536228 New energy: -10089.8745310018 LBFGS step = 0.000053623 Function value and RMS = -10089.8745310018 0.0000309811 after 5724 LBFGS steps Proposed step size: 0.0000160302 New energy: -10089.8745309822 LBFGS step = 0.000016030 Function value and RMS = -10089.8745309822 0.0000277340 after 5725 LBFGS steps Proposed step size: 0.0000016343 New energy: -10089.8745310456 LBFGS step = 0.000001634 Function value and RMS = -10089.8745310456 0.0000218227 after 5726 LBFGS steps Proposed step size: 0.0000350232 New energy: -10089.8745309953 LBFGS step = 0.000035023 Function value and RMS = -10089.8745309953 0.0000219912 after 5727 LBFGS steps Proposed step size: 0.0000360829 New energy: -10089.8745310502 LBFGS step = 0.000036083 Function value and RMS = -10089.8745310502 0.0000350237 after 5728 LBFGS steps Proposed step size: 0.0000160979 New energy: -10089.8745310530 LBFGS step = 0.000016098 Function value and RMS = -10089.8745310530 0.0000230077 after 5729 LBFGS steps Proposed step size: 0.0000507840 New energy: -10089.8745310754 LBFGS step = 0.000050784 Function value and RMS = -10089.8745310754 0.0000173673 after 5730 LBFGS steps Proposed step size: 0.0000205038 New energy: -10089.8745310428 LBFGS step = 0.000020504 Function value and RMS = -10089.8745310428 0.0000196587 after 5731 LBFGS steps Proposed step size: 0.0000591136 New energy: -10089.8745310577 LBFGS step = 0.000059114 Function value and RMS = -10089.8745310577 0.0000592589 after 5732 LBFGS steps Proposed step size: 0.0000050847 New energy: -10089.8745310642 LBFGS step = 0.000005085 Function value and RMS = -10089.8745310642 0.0000174889 after 5733 LBFGS steps Proposed step size: 0.0000034095 New energy: -10089.8745310493 LBFGS step = 0.000003410 Function value and RMS = -10089.8745310493 0.0000151873 after 5734 LBFGS steps Proposed step size: 0.0000144560 New energy: -10089.8745310605 LBFGS step = 0.000014456 Function value and RMS = -10089.8745310605 0.0000201801 after 5735 LBFGS steps Proposed step size: 0.0000397643 New energy: -10089.8745311061 LBFGS step = 0.000039764 Function value and RMS = -10089.8745311061 0.0000399174 after 5736 LBFGS steps Proposed step size: 0.0000383504 New energy: -10089.8745310958 LBFGS step = 0.000038350 Function value and RMS = -10089.8745310958 0.0000218312 after 5737 LBFGS steps Proposed step size: 0.0000428812 New energy: -10089.8745310260 LBFGS step = 0.000042881 Function value and RMS = -10089.8745310260 0.0000162888 after 5738 LBFGS steps Proposed step size: 0.0000388914 New energy: -10089.8745310092 LBFGS step = 0.000038891 Function value and RMS = -10089.8745310092 0.0000236299 after 5739 LBFGS steps Proposed step size: 0.0000468074 New energy: -10089.8745310549 LBFGS step = 0.000046807 Function value and RMS = -10089.8745310549 0.0000309552 after 5740 LBFGS steps Proposed step size: 0.0000130663 New energy: -10089.8745309878 LBFGS step = 0.000013066 Function value and RMS = -10089.8745309878 0.0000204319 after 5741 LBFGS steps Proposed step size: 0.0000159459 New energy: -10089.8745310372 LBFGS step = 0.000015946 Function value and RMS = -10089.8745310372 0.0000198239 after 5742 LBFGS steps Proposed step size: 0.0000186379 New energy: -10089.8745310688 LBFGS step = 0.000018638 Function value and RMS = -10089.8745310688 0.0000271448 after 5743 LBFGS steps Proposed step size: 0.0000240455 New energy: -10089.8745310465 LBFGS step = 0.000024045 Function value and RMS = -10089.8745310465 0.0000207766 after 5744 LBFGS steps Proposed step size: 0.0000604674 New energy: -10089.8745310679 LBFGS step = 0.000060467 Function value and RMS = -10089.8745310679 0.0000285736 after 5745 LBFGS steps Proposed step size: 0.0000383607 New energy: -10089.8745310511 LBFGS step = 0.000038361 Function value and RMS = -10089.8745310511 0.0000272633 after 5746 LBFGS steps Proposed step size: 0.0000033140 New energy: -10089.8745311098 LBFGS step = 0.000003314 Function value and RMS = -10089.8745311098 0.0000195266 after 5747 LBFGS steps Proposed step size: 0.0000202807 New energy: -10089.8745310251 LBFGS step = 0.000020281 Function value and RMS = -10089.8745310251 0.0000182896 after 5748 LBFGS steps Proposed step size: 0.0000285245 New energy: -10089.8745310437 LBFGS step = 0.000028525 Function value and RMS = -10089.8745310437 0.0000283173 after 5749 LBFGS steps Proposed step size: 0.0000327446 New energy: -10089.8745311256 LBFGS step = 0.000032745 Function value and RMS = -10089.8745311256 0.0000218766 after 5750 LBFGS steps Proposed step size: 0.0000562377 New energy: -10089.8745310921 LBFGS step = 0.000056238 Function value and RMS = -10089.8745310921 0.0000353644 after 5751 LBFGS steps Proposed step size: 0.0000266356 New energy: -10089.8745310586 LBFGS step = 0.000026636 Function value and RMS = -10089.8745310586 0.0000189740 after 5752 LBFGS steps Proposed step size: 0.0000102982 New energy: -10089.8745310390 LBFGS step = 0.000010298 Function value and RMS = -10089.8745310390 0.0000186009 after 5753 LBFGS steps Proposed step size: 0.0000361472 New energy: -10089.8745311024 LBFGS step = 0.000036147 Function value and RMS = -10089.8745311024 0.0000276463 after 5754 LBFGS steps Proposed step size: 0.0000515936 New energy: -10089.8745310856 LBFGS step = 0.000051594 Function value and RMS = -10089.8745310856 0.0000471138 after 5755 LBFGS steps Proposed step size: 0.0000014411 New energy: -10089.8745309971 LBFGS step = 0.000001441 Function value and RMS = -10089.8745309971 0.0000197641 after 5756 LBFGS steps Proposed step size: 0.0000135126 New energy: -10089.8745310912 LBFGS step = 0.000013513 Function value and RMS = -10089.8745310912 0.0000159107 after 5757 LBFGS steps Proposed step size: 0.0000283674 New energy: -10089.8745311126 LBFGS step = 0.000028367 Function value and RMS = -10089.8745311126 0.0000218159 after 5758 LBFGS steps Proposed step size: 0.0000462172 New energy: -10089.8745310968 LBFGS step = 0.000046217 Function value and RMS = -10089.8745310968 0.0000252107 after 5759 LBFGS steps Proposed step size: 0.0001080650 New energy: -10089.8745310772 LBFGS step = 0.000108065 Function value and RMS = -10089.8745310772 0.0000999607 after 5760 LBFGS steps Proposed step size: 0.0000303487 New energy: -10089.8745310968 LBFGS step = 0.000030349 Function value and RMS = -10089.8745310968 0.0000188997 after 5761 LBFGS steps Proposed step size: 0.0000012788 New energy: -10089.8745310651 LBFGS step = 0.000001279 Function value and RMS = -10089.8745310651 0.0000147260 after 5762 LBFGS steps Proposed step size: 0.0000195484 New energy: -10089.8745311331 LBFGS step = 0.000019548 Function value and RMS = -10089.8745311331 0.0000205376 after 5763 LBFGS steps Proposed step size: 0.0000347889 New energy: -10089.8745310791 LBFGS step = 0.000034789 Function value and RMS = -10089.8745310791 0.0000258814 after 5764 LBFGS steps Proposed step size: 0.0000999746 New energy: -10089.8745310977 LBFGS step = 0.000099975 Function value and RMS = -10089.8745310977 0.0000583127 after 5765 LBFGS steps Proposed step size: 0.0000034562 New energy: -10089.8745311331 LBFGS step = 0.000003456 Function value and RMS = -10089.8745311331 0.0000185677 after 5766 LBFGS steps Proposed step size: 0.0000053640 New energy: -10089.8745310772 LBFGS step = 0.000005364 Function value and RMS = -10089.8745310772 0.0000177304 after 5767 LBFGS steps Proposed step size: 0.0000243250 New energy: -10089.8745311247 LBFGS step = 0.000024325 Function value and RMS = -10089.8745311247 0.0000234120 after 5768 LBFGS steps Proposed step size: 0.0000422611 New energy: -10089.8745311741 LBFGS step = 0.000042261 Function value and RMS = -10089.8745311741 0.0000403432 after 5769 LBFGS steps Proposed step size: 0.0000509892 New energy: -10089.8745311117 LBFGS step = 0.000050989 Function value and RMS = -10089.8745311117 0.0000218326 after 5770 LBFGS steps Proposed step size: 0.0000202192 New energy: -10089.8745311312 LBFGS step = 0.000020219 Function value and RMS = -10089.8745311312 0.0000162823 after 5771 LBFGS steps Proposed step size: 0.0000287416 New energy: -10089.8745311089 LBFGS step = 0.000028742 Function value and RMS = -10089.8745311089 0.0000242531 after 5772 LBFGS steps Proposed step size: 0.0000311082 New energy: -10089.8745310791 LBFGS step = 0.000031108 Function value and RMS = -10089.8745310791 0.0000336951 after 5773 LBFGS steps Proposed step size: 0.0000118869 New energy: -10089.8745311471 LBFGS step = 0.000011887 Function value and RMS = -10089.8745311471 0.0000218624 after 5774 LBFGS steps Proposed step size: 0.0000288374 New energy: -10089.8745311098 LBFGS step = 0.000028837 Function value and RMS = -10089.8745311098 0.0000175023 after 5775 LBFGS steps Proposed step size: 0.0000185492 New energy: -10089.8745311042 LBFGS step = 0.000018549 Function value and RMS = -10089.8745311042 0.0000210216 after 5776 LBFGS steps Proposed step size: 0.0000585843 New energy: -10089.8745311787 LBFGS step = 0.000058584 Function value and RMS = -10089.8745311787 0.0000294207 after 5777 LBFGS steps Proposed step size: 0.0000364305 New energy: -10089.8745310986 LBFGS step = 0.000036430 Function value and RMS = -10089.8745310986 0.0000293739 after 5778 LBFGS steps Proposed step size: 0.0000054314 New energy: -10089.8745311806 LBFGS step = 0.000005431 Function value and RMS = -10089.8745311806 0.0000196135 after 5779 LBFGS steps Proposed step size: 0.0000135178 New energy: -10089.8745311284 LBFGS step = 0.000013518 Function value and RMS = -10089.8745311284 0.0000209827 after 5780 LBFGS steps Proposed step size: 0.0000222573 New energy: -10089.8745311797 LBFGS step = 0.000022257 Function value and RMS = -10089.8745311797 0.0000245767 after 5781 LBFGS steps Proposed step size: 0.0000539832 New energy: -10089.8745310968 LBFGS step = 0.000053983 Function value and RMS = -10089.8745310968 0.0000249823 after 5782 LBFGS steps Proposed step size: 0.0000535054 New energy: -10089.8745311182 LBFGS step = 0.000053505 Function value and RMS = -10089.8745311182 0.0000401255 after 5783 LBFGS steps Proposed step size: 0.0000075984 New energy: -10089.8745311527 LBFGS step = 0.000007598 Function value and RMS = -10089.8745311527 0.0000207479 after 5784 LBFGS steps Proposed step size: 0.0000143767 New energy: -10089.8745310856 LBFGS step = 0.000014377 Function value and RMS = -10089.8745310856 0.0000196672 after 5785 LBFGS steps Proposed step size: 0.0000244703 New energy: -10089.8745311238 LBFGS step = 0.000024470 Function value and RMS = -10089.8745311238 0.0000227664 after 5786 LBFGS steps Proposed step size: 0.0000527499 New energy: -10089.8745311499 LBFGS step = 0.000052750 Function value and RMS = -10089.8745311499 0.0000412022 after 5787 LBFGS steps Proposed step size: 0.0000472324 New energy: -10089.8745310549 LBFGS step = 0.000047232 Function value and RMS = -10089.8745310549 0.0000198411 after 5788 LBFGS steps Proposed step size: 0.0000119776 New energy: -10089.8745311694 LBFGS step = 0.000011978 Function value and RMS = -10089.8745311694 0.0000162647 after 5789 LBFGS steps Proposed step size: 0.0000276683 New energy: -10089.8745311173 LBFGS step = 0.000027668 Function value and RMS = -10089.8745311173 0.0000247946 after 5790 LBFGS steps Proposed step size: 0.0000367024 New energy: -10089.8745311433 LBFGS step = 0.000036702 Function value and RMS = -10089.8745311433 0.0000377774 after 5791 LBFGS steps Proposed step size: 0.0000121876 New energy: -10089.8745312039 LBFGS step = 0.000012188 Function value and RMS = -10089.8745312039 0.0000220636 after 5792 LBFGS steps Proposed step size: 0.0000339635 New energy: -10089.8745310940 LBFGS step = 0.000033963 Function value and RMS = -10089.8745310940 0.0000186753 after 5793 LBFGS steps Proposed step size: 0.0000215522 New energy: -10089.8745311461 LBFGS step = 0.000021552 Function value and RMS = -10089.8745311461 0.0000213285 after 5794 LBFGS steps Proposed step size: 0.0000747947 New energy: -10089.8745311424 LBFGS step = 0.000074795 Function value and RMS = -10089.8745311424 0.0000565468 after 5795 LBFGS steps Proposed step size: 0.0000267142 New energy: -10089.8745311890 LBFGS step = 0.000026714 Function value and RMS = -10089.8745311890 0.0000193334 after 5796 LBFGS steps Proposed step size: 0.0000019568 New energy: -10089.8745310698 LBFGS step = 0.000001957 Function value and RMS = -10089.8745310698 0.0000160073 after 5797 LBFGS steps Proposed step size: 0.0000174266 New energy: -10089.8745311033 LBFGS step = 0.000017427 Function value and RMS = -10089.8745311033 0.0000213631 after 5798 LBFGS steps Proposed step size: 0.0000413356 New energy: -10089.8745311471 LBFGS step = 0.000041336 Function value and RMS = -10089.8745311471 0.0000394255 after 5799 LBFGS steps Proposed step size: 0.0000309129 New energy: -10089.8745311517 LBFGS step = 0.000030913 Function value and RMS = -10089.8745311517 0.0000224125 after 5800 LBFGS steps Proposed step size: 0.0000382576 New energy: -10089.8745312039 LBFGS step = 0.000038258 Function value and RMS = -10089.8745312039 0.0000166946 after 5801 LBFGS steps Proposed step size: 0.0000338326 New energy: -10089.8745311974 LBFGS step = 0.000033833 Function value and RMS = -10089.8745311974 0.0000230407 after 5802 LBFGS steps Proposed step size: 0.0000441237 New energy: -10089.8745311406 LBFGS step = 0.000044124 Function value and RMS = -10089.8745311406 0.0000284009 after 5803 LBFGS steps Proposed step size: 0.0000234697 New energy: -10089.8745311778 LBFGS step = 0.000023470 Function value and RMS = -10089.8745311778 0.0000201468 after 5804 LBFGS steps Proposed step size: 0.0000249439 New energy: -10089.8745312300 LBFGS step = 0.000024944 Function value and RMS = -10089.8745312300 0.0000218427 after 5805 LBFGS steps Proposed step size: 0.0000150757 New energy: -10089.8745311117 LBFGS step = 0.000015076 Function value and RMS = -10089.8745311117 0.0000256307 after 5806 LBFGS steps Proposed step size: 0.0000154184 New energy: -10089.8745312141 LBFGS step = 0.000015418 Function value and RMS = -10089.8745312141 0.0000223639 after 5807 LBFGS steps Proposed step size: 0.0000701611 New energy: -10089.8745312002 LBFGS step = 0.000070161 Function value and RMS = -10089.8745312002 0.0000439755 after 5808 LBFGS steps Proposed step size: 0.0000310845 New energy: -10089.8745311387 LBFGS step = 0.000031085 Function value and RMS = -10089.8745311387 0.0000237899 after 5809 LBFGS steps Proposed step size: 0.0000048747 New energy: -10089.8745311387 LBFGS step = 0.000004875 Function value and RMS = -10089.8745311387 0.0000191748 after 5810 LBFGS steps Proposed step size: 0.0000396813 New energy: -10089.8745311899 LBFGS step = 0.000039681 Function value and RMS = -10089.8745311899 0.0000234243 after 5811 LBFGS steps Proposed step size: 0.0000521380 New energy: -10089.8745312141 LBFGS step = 0.000052138 Function value and RMS = -10089.8745312141 0.0000473708 after 5812 LBFGS steps Proposed step size: 0.0000011891 New energy: -10089.8745311005 LBFGS step = 0.000001189 Function value and RMS = -10089.8745311005 0.0000212696 after 5813 LBFGS steps Proposed step size: 0.0000127501 New energy: -10089.8745311731 LBFGS step = 0.000012750 Function value and RMS = -10089.8745311731 0.0000160623 after 5814 LBFGS steps Proposed step size: 0.0000220575 New energy: -10089.8745311499 LBFGS step = 0.000022058 Function value and RMS = -10089.8745311499 0.0000202380 after 5815 LBFGS steps Proposed step size: 0.0000458303 New energy: -10089.8745312225 LBFGS step = 0.000045830 Function value and RMS = -10089.8745312225 0.0000234339 after 5816 LBFGS steps Proposed step size: 0.0000975421 New energy: -10089.8745312104 LBFGS step = 0.000097542 Function value and RMS = -10089.8745312104 0.0000980090 after 5817 LBFGS steps Proposed step size: 0.0000152759 New energy: -10089.8745311610 LBFGS step = 0.000015276 Function value and RMS = -10089.8745311610 0.0000206782 after 5818 LBFGS steps Proposed step size: 0.0000023590 New energy: -10089.8745310940 LBFGS step = 0.000002359 Function value and RMS = -10089.8745310940 0.0000147508 after 5819 LBFGS steps Proposed step size: 0.0000259688 New energy: -10089.8745312560 LBFGS step = 0.000025969 Function value and RMS = -10089.8745312560 0.0000192618 after 5820 LBFGS steps Proposed step size: 0.0000384173 New energy: -10089.8745311834 LBFGS step = 0.000038417 Function value and RMS = -10089.8745311834 0.0000251446 after 5821 LBFGS steps Proposed step size: 0.0000883939 New energy: -10089.8745312104 LBFGS step = 0.000088394 Function value and RMS = -10089.8745312104 0.0000405253 after 5822 LBFGS steps Proposed step size: 0.0000020221 New energy: -10089.8745311890 LBFGS step = 0.000002022 Function value and RMS = -10089.8745311890 0.0000166206 after 5823 LBFGS steps Proposed step size: 0.0000050640 New energy: -10089.8745312048 LBFGS step = 0.000005064 Function value and RMS = -10089.8745312048 0.0000188451 after 5824 LBFGS steps Proposed step size: 0.0000216493 New energy: -10089.8745311918 LBFGS step = 0.000021649 Function value and RMS = -10089.8745311918 0.0000239647 after 5825 LBFGS steps Proposed step size: 0.0000680770 New energy: -10089.8745311489 LBFGS step = 0.000068077 Function value and RMS = -10089.8745311489 0.0000670636 after 5826 LBFGS steps Proposed step size: 0.0000173004 New energy: -10089.8745312048 LBFGS step = 0.000017300 Function value and RMS = -10089.8745312048 0.0000225471 after 5827 LBFGS steps Proposed step size: 0.0000193347 New energy: -10089.8745312123 LBFGS step = 0.000019335 Function value and RMS = -10089.8745312123 0.0000164587 after 5828 LBFGS steps Proposed step size: 0.0000370461 New energy: -10089.8745312514 LBFGS step = 0.000037046 Function value and RMS = -10089.8745312514 0.0000210970 after 5829 LBFGS steps Proposed step size: 0.0000475519 New energy: -10089.8745312253 LBFGS step = 0.000047552 Function value and RMS = -10089.8745312253 0.0000248025 after 5830 LBFGS steps Proposed step size: 0.0001158276 New energy: -10089.8745311555 LBFGS step = 0.000115828 Function value and RMS = -10089.8745311555 0.0000791516 after 5831 LBFGS steps Proposed step size: 0.0000247949 New energy: -10089.8745312002 LBFGS step = 0.000024795 Function value and RMS = -10089.8745312002 0.0000182206 after 5832 LBFGS steps Proposed step size: 0.0000073563 New energy: -10089.8745312495 LBFGS step = 0.000007356 Function value and RMS = -10089.8745312495 0.0000149319 after 5833 LBFGS steps Proposed step size: 0.0000111044 New energy: -10089.8745311862 LBFGS step = 0.000011104 Function value and RMS = -10089.8745311862 0.0000203019 after 5834 LBFGS steps Proposed step size: 0.0000333314 New energy: -10089.8745312709 LBFGS step = 0.000033331 Function value and RMS = -10089.8745312709 0.0000368352 after 5835 LBFGS steps Proposed step size: 0.0000494206 New energy: -10089.8745312002 LBFGS step = 0.000049421 Function value and RMS = -10089.8745312002 0.0000222817 after 5836 LBFGS steps Proposed step size: 0.0000526107 New energy: -10089.8745312104 LBFGS step = 0.000052611 Function value and RMS = -10089.8745312104 0.0000174608 after 5837 LBFGS steps Proposed step size: 0.0000582174 New energy: -10089.8745312095 LBFGS step = 0.000058217 Function value and RMS = -10089.8745312095 0.0000294915 after 5838 LBFGS steps Proposed step size: 0.0000405340 New energy: -10089.8745312449 LBFGS step = 0.000040534 Function value and RMS = -10089.8745312449 0.0000251709 after 5839 LBFGS steps Proposed step size: 0.0000142680 New energy: -10089.8745312579 LBFGS step = 0.000014268 Function value and RMS = -10089.8745312579 0.0000208429 after 5840 LBFGS steps Proposed step size: 0.0000347569 New energy: -10089.8745312337 LBFGS step = 0.000034757 Function value and RMS = -10089.8745312337 0.0000424953 after 5841 LBFGS steps Proposed step size: 0.0000182999 New energy: -10089.8745312449 LBFGS step = 0.000018300 Function value and RMS = -10089.8745312449 0.0000243341 after 5842 LBFGS steps Proposed step size: 0.0000087693 New energy: -10089.8745312262 LBFGS step = 0.000008769 Function value and RMS = -10089.8745312262 0.0000198100 after 5843 LBFGS steps Proposed step size: 0.0000637019 New energy: -10089.8745311974 LBFGS step = 0.000063702 Function value and RMS = -10089.8745311974 0.0000241154 after 5844 LBFGS steps Proposed step size: 0.0000598556 New energy: -10089.8745312113 LBFGS step = 0.000059856 Function value and RMS = -10089.8745312113 0.0000479616 after 5845 LBFGS steps Proposed step size: 0.0000024591 New energy: -10089.8745312607 LBFGS step = 0.000002459 Function value and RMS = -10089.8745312607 0.0000221775 after 5846 LBFGS steps Proposed step size: 0.0000132516 New energy: -10089.8745312085 LBFGS step = 0.000013252 Function value and RMS = -10089.8745312085 0.0000153079 after 5847 LBFGS steps Proposed step size: 0.0000294779 New energy: -10089.8745312244 LBFGS step = 0.000029478 Function value and RMS = -10089.8745312244 0.0000214075 after 5848 LBFGS steps Proposed step size: 0.0000427683 New energy: -10089.8745312067 LBFGS step = 0.000042768 Function value and RMS = -10089.8745312067 0.0000234360 after 5849 LBFGS steps Proposed step size: 0.0001188818 New energy: -10089.8745312029 LBFGS step = 0.000118882 Function value and RMS = -10089.8745312029 0.0000975556 after 5850 LBFGS steps Proposed step size: 0.0000094044 New energy: -10089.8745312141 LBFGS step = 0.000009404 Function value and RMS = -10089.8745312141 0.0000228477 after 5851 LBFGS steps Proposed step size: 0.0000041990 New energy: -10089.8745312691 LBFGS step = 0.000004199 Function value and RMS = -10089.8745312691 0.0000143820 after 5852 LBFGS steps Proposed step size: 0.0000332090 New energy: -10089.8745311676 LBFGS step = 0.000033209 Function value and RMS = -10089.8745311676 0.0000189226 after 5853 LBFGS steps Proposed step size: 0.0000435980 New energy: -10089.8745312681 LBFGS step = 0.000043598 Function value and RMS = -10089.8745312681 0.0000213435 after 5854 LBFGS steps Proposed step size: 0.0001493162 New energy: -10089.8745312318 LBFGS step = 0.000149316 Function value and RMS = -10089.8745312318 0.0001138125 after 5855 LBFGS steps Proposed step size: 0.0000371214 New energy: -10089.8745312365 LBFGS step = 0.000037121 Function value and RMS = -10089.8745312365 0.0000186756 after 5856 LBFGS steps Proposed step size: 0.0000016397 New energy: -10089.8745312290 LBFGS step = 0.000001640 Function value and RMS = -10089.8745312290 0.0000153209 after 5857 LBFGS steps Proposed step size: 0.0000338489 New energy: -10089.8745311853 LBFGS step = 0.000033849 Function value and RMS = -10089.8745311853 0.0000195794 after 5858 LBFGS steps Proposed step size: 0.0000531159 New energy: -10089.8745313035 LBFGS step = 0.000053116 Function value and RMS = -10089.8745313035 0.0000418531 after 5859 LBFGS steps Proposed step size: 0.0000573219 New energy: -10089.8745312206 LBFGS step = 0.000057322 Function value and RMS = -10089.8745312206 0.0000226217 after 5860 LBFGS steps Proposed step size: 0.0000430020 New energy: -10089.8745312747 LBFGS step = 0.000043002 Function value and RMS = -10089.8745312747 0.0000181187 after 5861 LBFGS steps Proposed step size: 0.0000533900 New energy: -10089.8745312216 LBFGS step = 0.000053390 Function value and RMS = -10089.8745312216 0.0000290195 after 5862 LBFGS steps Proposed step size: 0.0000548877 New energy: -10089.8745312914 LBFGS step = 0.000054888 Function value and RMS = -10089.8745312914 0.0000309136 after 5863 LBFGS steps Proposed step size: 0.0000221302 New energy: -10089.8745312821 LBFGS step = 0.000022130 Function value and RMS = -10089.8745312821 0.0000222788 after 5864 LBFGS steps Proposed step size: 0.0000478824 New energy: -10089.8745312737 LBFGS step = 0.000047882 Function value and RMS = -10089.8745312737 0.0000324178 after 5865 LBFGS steps Proposed step size: 0.0000257033 New energy: -10089.8745312663 LBFGS step = 0.000025703 Function value and RMS = -10089.8745312663 0.0000284293 after 5866 LBFGS steps Proposed step size: 0.0000128610 New energy: -10089.8745313361 LBFGS step = 0.000012861 Function value and RMS = -10089.8745313361 0.0000236004 after 5867 LBFGS steps Proposed step size: 0.0000995044 New energy: -10089.8745312672 LBFGS step = 0.000099504 Function value and RMS = -10089.8745312672 0.0000336813 after 5868 LBFGS steps Proposed step size: 0.0000677138 New energy: -10089.8745312765 LBFGS step = 0.000067714 Function value and RMS = -10089.8745312765 0.0000507056 after 5869 LBFGS steps Proposed step size: 0.0000128411 New energy: -10089.8745313548 LBFGS step = 0.000012841 Function value and RMS = -10089.8745313548 0.0000235955 after 5870 LBFGS steps Proposed step size: 0.0000100391 New energy: -10089.8745313119 LBFGS step = 0.000010039 Function value and RMS = -10089.8745313119 0.0000167391 after 5871 LBFGS steps Proposed step size: 0.0000410570 New energy: -10089.8745312532 LBFGS step = 0.000041057 Function value and RMS = -10089.8745312532 0.0000254956 after 5872 LBFGS steps Proposed step size: 0.0000599955 New energy: -10089.8745313464 LBFGS step = 0.000059996 Function value and RMS = -10089.8745313464 0.0000269343 after 5873 LBFGS steps Proposed step size: 0.0001647846 New energy: -10089.8745312821 LBFGS step = 0.000164785 Function value and RMS = -10089.8745312821 0.0001157669 after 5874 LBFGS steps Proposed step size: 0.0000029560 New energy: -10089.8745312952 LBFGS step = 0.000002956 Function value and RMS = -10089.8745312952 0.0000272055 after 5875 LBFGS steps Proposed step size: 0.0000083325 New energy: -10089.8745312728 LBFGS step = 0.000008332 Function value and RMS = -10089.8745312728 0.0000165364 after 5876 LBFGS steps Proposed step size: 0.0000468252 New energy: -10089.8745313454 LBFGS step = 0.000046825 Function value and RMS = -10089.8745313454 0.0000216120 after 5877 LBFGS steps Proposed step size: 0.0000544153 New energy: -10089.8745312169 LBFGS step = 0.000054415 Function value and RMS = -10089.8745312169 0.0000253009 after 5878 LBFGS steps Proposed step size: 0.0001731031 New energy: -10089.8745312635 LBFGS step = 0.000173103 Function value and RMS = -10089.8745312635 0.0000789914 after 5879 LBFGS steps Proposed step size: 0.0000368921 New energy: -10089.8745312719 LBFGS step = 0.000036892 Function value and RMS = -10089.8745312719 0.0000183157 after 5880 LBFGS steps Proposed step size: 0.0000058128 New energy: -10089.8745313324 LBFGS step = 0.000005813 Function value and RMS = -10089.8745313324 0.0000172638 after 5881 LBFGS steps Proposed step size: 0.0000308294 New energy: -10089.8745313073 LBFGS step = 0.000030829 Function value and RMS = -10089.8745313073 0.0000246939 after 5882 LBFGS steps Proposed step size: 0.0000738475 New energy: -10089.8745312672 LBFGS step = 0.000073847 Function value and RMS = -10089.8745312672 0.0000667683 after 5883 LBFGS steps Proposed step size: 0.0000214704 New energy: -10089.8745312989 LBFGS step = 0.000021470 Function value and RMS = -10089.8745312989 0.0000207460 after 5884 LBFGS steps Proposed step size: 0.0000283310 New energy: -10089.8745311955 LBFGS step = 0.000028331 Function value and RMS = -10089.8745311955 0.0000167051 after 5885 LBFGS steps Proposed step size: 0.0000527668 New energy: -10089.8745313101 LBFGS step = 0.000052767 Function value and RMS = -10089.8745313101 0.0000212035 after 5886 LBFGS steps Proposed step size: 0.0000745503 New energy: -10089.8745313948 LBFGS step = 0.000074550 Function value and RMS = -10089.8745313948 0.0000329968 after 5887 LBFGS steps Proposed step size: 0.0001016708 New energy: -10089.8745313510 LBFGS step = 0.000101671 Function value and RMS = -10089.8745313510 0.0000336983 after 5888 LBFGS steps Proposed step size: 0.0000080471 New energy: -10089.8745313035 LBFGS step = 0.000008047 Function value and RMS = -10089.8745313035 0.0000181947 after 5889 LBFGS steps Proposed step size: 0.0000080967 New energy: -10089.8745313464 LBFGS step = 0.000008097 Function value and RMS = -10089.8745313464 0.0000219303 after 5890 LBFGS steps Proposed step size: 0.0000220533 New energy: -10089.8745313771 LBFGS step = 0.000022053 Function value and RMS = -10089.8745313771 0.0000286818 after 5891 LBFGS steps Proposed step size: 0.0000808859 New energy: -10089.8745312868 LBFGS step = 0.000080886 Function value and RMS = -10089.8745312868 0.0000322104 after 5892 LBFGS steps Proposed step size: 0.0000744817 New energy: -10089.8745313268 LBFGS step = 0.000074482 Function value and RMS = -10089.8745313268 0.0000267021 after 5893 LBFGS steps Proposed step size: 0.0000558827 New energy: -10089.8745313287 LBFGS step = 0.000055883 Function value and RMS = -10089.8745313287 0.0000231550 after 5894 LBFGS steps Proposed step size: 0.0000519441 New energy: -10089.8745312514 LBFGS step = 0.000051944 Function value and RMS = -10089.8745312514 0.0000267860 after 5895 LBFGS steps Proposed step size: 0.0000437727 New energy: -10089.8745313045 LBFGS step = 0.000043773 Function value and RMS = -10089.8745313045 0.0000285415 after 5896 LBFGS steps Proposed step size: 0.0000303453 New energy: -10089.8745313352 LBFGS step = 0.000030345 Function value and RMS = -10089.8745313352 0.0000239900 after 5897 LBFGS steps Proposed step size: 0.0000271359 New energy: -10089.8745312970 LBFGS step = 0.000027136 Function value and RMS = -10089.8745312970 0.0000243127 after 5898 LBFGS steps Proposed step size: 0.0000313351 New energy: -10089.8745313520 LBFGS step = 0.000031335 Function value and RMS = -10089.8745313520 0.0000287116 after 5899 LBFGS steps Proposed step size: 0.0000441540 New energy: -10089.8745312700 LBFGS step = 0.000044154 Function value and RMS = -10089.8745312700 0.0000228826 after 5900 LBFGS steps Proposed step size: 0.0000590950 New energy: -10089.8745313780 LBFGS step = 0.000059095 Function value and RMS = -10089.8745313780 0.0000221490 after 5901 LBFGS steps Proposed step size: 0.0000691244 New energy: -10089.8745313240 LBFGS step = 0.000069124 Function value and RMS = -10089.8745313240 0.0000322597 after 5902 LBFGS steps Proposed step size: 0.0000262827 New energy: -10089.8745313436 LBFGS step = 0.000026283 Function value and RMS = -10089.8745313436 0.0000224997 after 5903 LBFGS steps Proposed step size: 0.0000270024 New energy: -10089.8745313361 LBFGS step = 0.000027002 Function value and RMS = -10089.8745313361 0.0000214424 after 5904 LBFGS steps Proposed step size: 0.0000361188 New energy: -10089.8745313454 LBFGS step = 0.000036119 Function value and RMS = -10089.8745313454 0.0000309472 after 5905 LBFGS steps Proposed step size: 0.0000440233 New energy: -10089.8745313156 LBFGS step = 0.000044023 Function value and RMS = -10089.8745313156 0.0000245926 after 5906 LBFGS steps Proposed step size: 0.0000235811 New energy: -10089.8745312970 LBFGS step = 0.000023581 Function value and RMS = -10089.8745312970 0.0000195597 after 5907 LBFGS steps Proposed step size: 0.0000538741 New energy: -10089.8745314255 LBFGS step = 0.000053874 Function value and RMS = -10089.8745314255 0.0000259878 after 5908 LBFGS steps Proposed step size: 0.0000381363 New energy: -10089.8745314190 LBFGS step = 0.000038136 Function value and RMS = -10089.8745314190 0.0000302736 after 5909 LBFGS steps Proposed step size: 0.0000215259 New energy: -10089.8745313417 LBFGS step = 0.000021526 Function value and RMS = -10089.8745313417 0.0000230486 after 5910 LBFGS steps Proposed step size: 0.0000613683 New energy: -10089.8745313436 LBFGS step = 0.000061368 Function value and RMS = -10089.8745313436 0.0000281444 after 5911 LBFGS steps Proposed step size: 0.0000313900 New energy: -10089.8745313417 LBFGS step = 0.000031390 Function value and RMS = -10089.8745313417 0.0000304743 after 5912 LBFGS steps Proposed step size: 0.0000129161 New energy: -10089.8745313017 LBFGS step = 0.000012916 Function value and RMS = -10089.8745313017 0.0000246484 after 5913 LBFGS steps Proposed step size: 0.0000559303 New energy: -10089.8745314032 LBFGS step = 0.000055930 Function value and RMS = -10089.8745314032 0.0000279653 after 5914 LBFGS steps Proposed step size: 0.0000407813 New energy: -10089.8745313184 LBFGS step = 0.000040781 Function value and RMS = -10089.8745313184 0.0000370416 after 5915 LBFGS steps Proposed step size: 0.0000168009 New energy: -10089.8745314758 LBFGS step = 0.000016801 Function value and RMS = -10089.8745314758 0.0000255409 after 5916 LBFGS steps Proposed step size: 0.0000695488 New energy: -10089.8745313948 LBFGS step = 0.000069549 Function value and RMS = -10089.8745313948 0.0000210184 after 5917 LBFGS steps Proposed step size: 0.0000302652 New energy: -10089.8745314134 LBFGS step = 0.000030265 Function value and RMS = -10089.8745314134 0.0000243023 after 5918 LBFGS steps Proposed step size: 0.0000940081 New energy: -10089.8745313324 LBFGS step = 0.000094008 Function value and RMS = -10089.8745313324 0.0000335356 after 5919 LBFGS steps Proposed step size: 0.0000236740 New energy: -10089.8745314050 LBFGS step = 0.000023674 Function value and RMS = -10089.8745314050 0.0000289092 after 5920 LBFGS steps Proposed step size: 0.0000023478 New energy: -10089.8745313827 LBFGS step = 0.000002348 Function value and RMS = -10089.8745313827 0.0000223894 after 5921 LBFGS steps Proposed step size: 0.0000199087 New energy: -10089.8745314209 LBFGS step = 0.000019909 Function value and RMS = -10089.8745314209 0.0000209131 after 5922 LBFGS steps Proposed step size: 0.0000514328 New energy: -10089.8745313417 LBFGS step = 0.000051433 Function value and RMS = -10089.8745313417 0.0000355447 after 5923 LBFGS steps Proposed step size: 0.0000464434 New energy: -10089.8745313957 LBFGS step = 0.000046443 Function value and RMS = -10089.8745313957 0.0000230171 after 5924 LBFGS steps Proposed step size: 0.0000647195 New energy: -10089.8745313231 LBFGS step = 0.000064719 Function value and RMS = -10089.8745313231 0.0000189309 after 5925 LBFGS steps Proposed step size: 0.0000387453 New energy: -10089.8745314246 LBFGS step = 0.000038745 Function value and RMS = -10089.8745314246 0.0000276665 after 5926 LBFGS steps Proposed step size: 0.0000301401 New energy: -10089.8745313901 LBFGS step = 0.000030140 Function value and RMS = -10089.8745313901 0.0000214796 after 5927 LBFGS steps Proposed step size: 0.0000270725 New energy: -10089.8745313911 LBFGS step = 0.000027073 Function value and RMS = -10089.8745313911 0.0000216158 after 5928 LBFGS steps Proposed step size: 0.0000497734 New energy: -10089.8745313426 LBFGS step = 0.000049773 Function value and RMS = -10089.8745313426 0.0000440972 after 5929 LBFGS steps Proposed step size: 0.0000099474 New energy: -10089.8745314460 LBFGS step = 0.000009947 Function value and RMS = -10089.8745314460 0.0000220968 after 5930 LBFGS steps Proposed step size: 0.0000266431 New energy: -10089.8745313482 LBFGS step = 0.000026643 Function value and RMS = -10089.8745313482 0.0000200140 after 5931 LBFGS steps Proposed step size: 0.0000536146 New energy: -10089.8745313352 LBFGS step = 0.000053615 Function value and RMS = -10089.8745313352 0.0000230478 after 5932 LBFGS steps Proposed step size: 0.0000946077 New energy: -10089.8745313762 LBFGS step = 0.000094608 Function value and RMS = -10089.8745313762 0.0000510662 after 5933 LBFGS steps Proposed step size: 0.0000534797 New energy: -10089.8745314134 LBFGS step = 0.000053480 Function value and RMS = -10089.8745314134 0.0000225244 after 5934 LBFGS steps Proposed step size: 0.0000264974 New energy: -10089.8745313855 LBFGS step = 0.000026497 Function value and RMS = -10089.8745313855 0.0000173113 after 5935 LBFGS steps Proposed step size: 0.0000311427 New energy: -10089.8745314144 LBFGS step = 0.000031143 Function value and RMS = -10089.8745314144 0.0000204727 after 5936 LBFGS steps Proposed step size: 0.0000594656 New energy: -10089.8745313575 LBFGS step = 0.000059466 Function value and RMS = -10089.8745313575 0.0000401454 after 5937 LBFGS steps Proposed step size: 0.0000447180 New energy: -10089.8745314162 LBFGS step = 0.000044718 Function value and RMS = -10089.8745314162 0.0000209647 after 5938 LBFGS steps Proposed step size: 0.0000332430 New energy: -10089.8745313790 LBFGS step = 0.000033243 Function value and RMS = -10089.8745313790 0.0000167770 after 5939 LBFGS steps Proposed step size: 0.0000441223 New energy: -10089.8745313557 LBFGS step = 0.000044122 Function value and RMS = -10089.8745313557 0.0000250286 after 5940 LBFGS steps Proposed step size: 0.0000570071 New energy: -10089.8745313184 LBFGS step = 0.000057007 Function value and RMS = -10089.8745313184 0.0000309610 after 5941 LBFGS steps Proposed step size: 0.0000297182 New energy: -10089.8745314376 LBFGS step = 0.000029718 Function value and RMS = -10089.8745314376 0.0000216724 after 5942 LBFGS steps Proposed step size: 0.0000623736 New energy: -10089.8745314134 LBFGS step = 0.000062374 Function value and RMS = -10089.8745314134 0.0000247926 after 5943 LBFGS steps Proposed step size: 0.0000408081 New energy: -10089.8745314414 LBFGS step = 0.000040808 Function value and RMS = -10089.8745314414 0.0000341289 after 5944 LBFGS steps Proposed step size: 0.0000185147 New energy: -10089.8745314199 LBFGS step = 0.000018515 Function value and RMS = -10089.8745314199 0.0000258778 after 5945 LBFGS steps Proposed step size: 0.0000779560 New energy: -10089.8745314591 LBFGS step = 0.000077956 Function value and RMS = -10089.8745314591 0.0000256697 after 5946 LBFGS steps Proposed step size: 0.0000494311 New energy: -10089.8745314321 LBFGS step = 0.000049431 Function value and RMS = -10089.8745314321 0.0000426909 after 5947 LBFGS steps Proposed step size: 0.0000142467 New energy: -10089.8745314209 LBFGS step = 0.000014247 Function value and RMS = -10089.8745314209 0.0000263066 after 5948 LBFGS steps Proposed step size: 0.0000550970 New energy: -10089.8745314470 LBFGS step = 0.000055097 Function value and RMS = -10089.8745314470 0.0000207783 after 5949 LBFGS steps Proposed step size: 0.0000413746 New energy: -10089.8745314563 LBFGS step = 0.000041375 Function value and RMS = -10089.8745314563 0.0000233701 after 5950 LBFGS steps Proposed step size: 0.0000902592 New energy: -10089.8745314479 LBFGS step = 0.000090259 Function value and RMS = -10089.8745314479 0.0000334678 after 5951 LBFGS steps Proposed step size: 0.0001326452 New energy: -10089.8745314172 LBFGS step = 0.000132645 Function value and RMS = -10089.8745314172 0.0000854794 after 5952 LBFGS steps Proposed step size: 0.0000599988 New energy: -10089.8745313408 LBFGS step = 0.000059999 Function value and RMS = -10089.8745313408 0.0000173273 after 5953 LBFGS steps Proposed step size: 0.0000046779 New energy: -10089.8745314227 LBFGS step = 0.000004678 Function value and RMS = -10089.8745314227 0.0000150461 after 5954 LBFGS steps Proposed step size: 0.0000155833 New energy: -10089.8745314786 LBFGS step = 0.000015583 Function value and RMS = -10089.8745314786 0.0000209186 after 5955 LBFGS steps Proposed step size: 0.0000457738 New energy: -10089.8745314190 LBFGS step = 0.000045774 Function value and RMS = -10089.8745314190 0.0000293162 after 5956 LBFGS steps Proposed step size: 0.0000998030 New energy: -10089.8745314060 LBFGS step = 0.000099803 Function value and RMS = -10089.8745314060 0.0000346781 after 5957 LBFGS steps Proposed step size: 0.0000260705 New energy: -10089.8745314199 LBFGS step = 0.000026070 Function value and RMS = -10089.8745314199 0.0000179773 after 5958 LBFGS steps Proposed step size: 0.0000321360 New energy: -10089.8745314106 LBFGS step = 0.000032136 Function value and RMS = -10089.8745314106 0.0000208645 after 5959 LBFGS steps Proposed step size: 0.0000360599 New energy: -10089.8745314283 LBFGS step = 0.000036060 Function value and RMS = -10089.8745314283 0.0000246277 after 5960 LBFGS steps Proposed step size: 0.0000861639 New energy: -10089.8745314451 LBFGS step = 0.000086164 Function value and RMS = -10089.8745314451 0.0000606522 after 5961 LBFGS steps Proposed step size: 0.0000184436 New energy: -10089.8745314647 LBFGS step = 0.000018444 Function value and RMS = -10089.8745314647 0.0000210939 after 5962 LBFGS steps Proposed step size: 0.0000067595 New energy: -10089.8745314991 LBFGS step = 0.000006760 Function value and RMS = -10089.8745314991 0.0000159578 after 5963 LBFGS steps Proposed step size: 0.0000257332 New energy: -10089.8745314972 LBFGS step = 0.000025733 Function value and RMS = -10089.8745314972 0.0000213093 after 5964 LBFGS steps Proposed step size: 0.0000506447 New energy: -10089.8745314917 LBFGS step = 0.000050645 Function value and RMS = -10089.8745314917 0.0000266608 after 5965 LBFGS steps Proposed step size: 0.0001062011 New energy: -10089.8745314050 LBFGS step = 0.000106201 Function value and RMS = -10089.8745314050 0.0000378424 after 5966 LBFGS steps Proposed step size: 0.0000184634 New energy: -10089.8745314060 LBFGS step = 0.000018463 Function value and RMS = -10089.8745314060 0.0000179862 after 5967 LBFGS steps Proposed step size: 0.0000114784 New energy: -10089.8745313454 LBFGS step = 0.000011478 Function value and RMS = -10089.8745313454 0.0000196059 after 5968 LBFGS steps Proposed step size: 0.0000268097 New energy: -10089.8745314674 LBFGS step = 0.000026810 Function value and RMS = -10089.8745314674 0.0000233585 after 5969 LBFGS steps Proposed step size: 0.0000691975 New energy: -10089.8745314637 LBFGS step = 0.000069198 Function value and RMS = -10089.8745314637 0.0000497620 after 5970 LBFGS steps Proposed step size: 0.0000278687 New energy: -10089.8745313892 LBFGS step = 0.000027869 Function value and RMS = -10089.8745313892 0.0000203423 after 5971 LBFGS steps Proposed step size: 0.0000261357 New energy: -10089.8745314963 LBFGS step = 0.000026136 Function value and RMS = -10089.8745314963 0.0000169020 after 5972 LBFGS steps Proposed step size: 0.0000365108 New energy: -10089.8745314255 LBFGS step = 0.000036511 Function value and RMS = -10089.8745314255 0.0000219247 after 5973 LBFGS steps Proposed step size: 0.0000609080 New energy: -10089.8745314209 LBFGS step = 0.000060908 Function value and RMS = -10089.8745314209 0.0000323893 after 5974 LBFGS steps Proposed step size: 0.0000789700 New energy: -10089.8745314293 LBFGS step = 0.000078970 Function value and RMS = -10089.8745314293 0.0000226441 after 5975 LBFGS steps Proposed step size: 0.0000201463 New energy: -10089.8745314870 LBFGS step = 0.000020146 Function value and RMS = -10089.8745314870 0.0000168258 after 5976 LBFGS steps Proposed step size: 0.0000315765 New energy: -10089.8745314255 LBFGS step = 0.000031577 Function value and RMS = -10089.8745314255 0.0000270348 after 5977 LBFGS steps Proposed step size: 0.0000363974 New energy: -10089.8745314591 LBFGS step = 0.000036397 Function value and RMS = -10089.8745314591 0.0000326123 after 5978 LBFGS steps Proposed step size: 0.0000274308 New energy: -10089.8745314637 LBFGS step = 0.000027431 Function value and RMS = -10089.8745314637 0.0000239614 after 5979 LBFGS steps Proposed step size: 0.0000911150 New energy: -10089.8745314842 LBFGS step = 0.000091115 Function value and RMS = -10089.8745314842 0.0000251845 after 5980 LBFGS steps Proposed step size: 0.0000417731 New energy: -10089.8745315168 LBFGS step = 0.000041773 Function value and RMS = -10089.8745315168 0.0000316881 after 5981 LBFGS steps Proposed step size: 0.0000209863 New energy: -10089.8745314777 LBFGS step = 0.000020986 Function value and RMS = -10089.8745314777 0.0000258256 after 5982 LBFGS steps Proposed step size: 0.0000831177 New energy: -10089.8745315084 LBFGS step = 0.000083118 Function value and RMS = -10089.8745315084 0.0000358630 after 5983 LBFGS steps Proposed step size: 0.0000313599 New energy: -10089.8745314851 LBFGS step = 0.000031360 Function value and RMS = -10089.8745314851 0.0000331565 after 5984 LBFGS steps Proposed step size: 0.0000007391 New energy: -10089.8745314945 LBFGS step = 0.000000739 Function value and RMS = -10089.8745314945 0.0000221373 after 5985 LBFGS steps Proposed step size: 0.0000392975 New energy: -10089.8745315196 LBFGS step = 0.000039297 Function value and RMS = -10089.8745315196 0.0000186478 after 5986 LBFGS steps Proposed step size: 0.0000394663 New energy: -10089.8745315298 LBFGS step = 0.000039466 Function value and RMS = -10089.8745315298 0.0000217761 after 5987 LBFGS steps Proposed step size: 0.0001042790 New energy: -10089.8745314861 LBFGS step = 0.000104279 Function value and RMS = -10089.8745314861 0.0000778992 after 5988 LBFGS steps Proposed step size: 0.0000177455 New energy: -10089.8745315196 LBFGS step = 0.000017745 Function value and RMS = -10089.8745315196 0.0000202810 after 5989 LBFGS steps Proposed step size: 0.0000054674 New energy: -10089.8745315121 LBFGS step = 0.000005467 Function value and RMS = -10089.8745315121 0.0000139056 after 5990 LBFGS steps Proposed step size: 0.0000262024 New energy: -10089.8745314507 LBFGS step = 0.000026202 Function value and RMS = -10089.8745314507 0.0000190412 after 5991 LBFGS steps Proposed step size: 0.0000366328 New energy: -10089.8745315252 LBFGS step = 0.000036633 Function value and RMS = -10089.8745315252 0.0000228722 after 5992 LBFGS steps Proposed step size: 0.0001247169 New energy: -10089.8745315000 LBFGS step = 0.000124717 Function value and RMS = -10089.8745315000 0.0000754271 after 5993 LBFGS steps Proposed step size: 0.0000156455 New energy: -10089.8745314507 LBFGS step = 0.000015645 Function value and RMS = -10089.8745314507 0.0000172048 after 5994 LBFGS steps Proposed step size: 0.0000011178 New energy: -10089.8745314693 LBFGS step = 0.000001118 Function value and RMS = -10089.8745314693 0.0000148748 after 5995 LBFGS steps Proposed step size: 0.0000306510 New energy: -10089.8745314684 LBFGS step = 0.000030651 Function value and RMS = -10089.8745314684 0.0000197838 after 5996 LBFGS steps Proposed step size: 0.0000538439 New energy: -10089.8745315112 LBFGS step = 0.000053844 Function value and RMS = -10089.8745315112 0.0000459986 after 5997 LBFGS steps Proposed step size: 0.0000288244 New energy: -10089.8745314246 LBFGS step = 0.000028824 Function value and RMS = -10089.8745314246 0.0000201983 after 5998 LBFGS steps Proposed step size: 0.0000327485 New energy: -10089.8745314656 LBFGS step = 0.000032748 Function value and RMS = -10089.8745314656 0.0000161631 after 5999 LBFGS steps Proposed step size: 0.0000375188 New energy: -10089.8745315559 LBFGS step = 0.000037519 Function value and RMS = -10089.8745315559 0.0000198201 after 6000 LBFGS steps Proposed step size: 0.0000618180 New energy: -10089.8745315168 LBFGS step = 0.000061818 Function value and RMS = -10089.8745315168 0.0000304972 after 6001 LBFGS steps Proposed step size: 0.0000865084 New energy: -10089.8745315149 LBFGS step = 0.000086508 Function value and RMS = -10089.8745315149 0.0000311152 after 6002 LBFGS steps Proposed step size: 0.0000060189 New energy: -10089.8745314507 LBFGS step = 0.000006019 Function value and RMS = -10089.8745314507 0.0000163299 after 6003 LBFGS steps Proposed step size: 0.0000030366 New energy: -10089.8745315066 LBFGS step = 0.000003037 Function value and RMS = -10089.8745315066 0.0000194622 after 6004 LBFGS steps Proposed step size: 0.0000241254 New energy: -10089.8745314842 LBFGS step = 0.000024125 Function value and RMS = -10089.8745314842 0.0000236616 after 6005 LBFGS steps Proposed step size: 0.0000874420 New energy: -10089.8745315075 LBFGS step = 0.000087442 Function value and RMS = -10089.8745315075 0.0000498002 after 6006 LBFGS steps Proposed step size: 0.0000318152 New energy: -10089.8745314842 LBFGS step = 0.000031815 Function value and RMS = -10089.8745314842 0.0000177895 after 6007 LBFGS steps Proposed step size: 0.0000209788 New energy: -10089.8745314684 LBFGS step = 0.000020979 Function value and RMS = -10089.8745314684 0.0000171519 after 6008 LBFGS steps Proposed step size: 0.0000428623 New energy: -10089.8745314982 LBFGS step = 0.000042862 Function value and RMS = -10089.8745314982 0.0000219224 after 6009 LBFGS steps Proposed step size: 0.0000666633 New energy: -10089.8745315149 LBFGS step = 0.000066663 Function value and RMS = -10089.8745315149 0.0000341459 after 6010 LBFGS steps Proposed step size: 0.0000777593 New energy: -10089.8745315131 LBFGS step = 0.000077759 Function value and RMS = -10089.8745315131 0.0000266672 after 6011 LBFGS steps Proposed step size: 0.0000101433 New energy: -10089.8745315094 LBFGS step = 0.000010143 Function value and RMS = -10089.8745315094 0.0000177527 after 6012 LBFGS steps Proposed step size: 0.0000181058 New energy: -10089.8745315615 LBFGS step = 0.000018106 Function value and RMS = -10089.8745315615 0.0000244267 after 6013 LBFGS steps Proposed step size: 0.0000316981 New energy: -10089.8745315345 LBFGS step = 0.000031698 Function value and RMS = -10089.8745315345 0.0000280165 after 6014 LBFGS steps Proposed step size: 0.0000553618 New energy: -10089.8745315429 LBFGS step = 0.000055362 Function value and RMS = -10089.8745315429 0.0000233357 after 6015 LBFGS steps Proposed step size: 0.0001128289 New energy: -10089.8745314777 LBFGS step = 0.000112829 Function value and RMS = -10089.8745314777 0.0000555087 after 6016 LBFGS steps Proposed step size: 0.0000224163 New energy: -10089.8745314805 LBFGS step = 0.000022416 Function value and RMS = -10089.8745314805 0.0000187553 after 6017 LBFGS steps Proposed step size: 0.0000025661 New energy: -10089.8745314972 LBFGS step = 0.000002566 Function value and RMS = -10089.8745314972 0.0000159901 after 6018 LBFGS steps Proposed step size: 0.0000243057 New energy: -10089.8745315596 LBFGS step = 0.000024306 Function value and RMS = -10089.8745315596 0.0000184116 after 6019 LBFGS steps Proposed step size: 0.0000462778 New energy: -10089.8745314488 LBFGS step = 0.000046278 Function value and RMS = -10089.8745314488 0.0000419226 after 6020 LBFGS steps Proposed step size: 0.0000203621 New energy: -10089.8745315280 LBFGS step = 0.000020362 Function value and RMS = -10089.8745315280 0.0000205196 after 6021 LBFGS steps Proposed step size: 0.0000367266 New energy: -10089.8745315652 LBFGS step = 0.000036727 Function value and RMS = -10089.8745315652 0.0000151705 after 6022 LBFGS steps Proposed step size: 0.0000377759 New energy: -10089.8745315298 LBFGS step = 0.000037776 Function value and RMS = -10089.8745315298 0.0000183973 after 6023 LBFGS steps Proposed step size: 0.0000562401 New energy: -10089.8745315969 LBFGS step = 0.000056240 Function value and RMS = -10089.8745315969 0.0000265792 after 6024 LBFGS steps Proposed step size: 0.0000954619 New energy: -10089.8745315168 LBFGS step = 0.000095462 Function value and RMS = -10089.8745315168 0.0000327198 after 6025 LBFGS steps Proposed step size: 0.0000101422 New energy: -10089.8745315121 LBFGS step = 0.000010142 Function value and RMS = -10089.8745315121 0.0000153826 after 6026 LBFGS steps Proposed step size: 0.0000064900 New energy: -10089.8745315475 LBFGS step = 0.000006490 Function value and RMS = -10089.8745315475 0.0000179406 after 6027 LBFGS steps Proposed step size: 0.0000189724 New energy: -10089.8745316267 LBFGS step = 0.000018972 Function value and RMS = -10089.8745316267 0.0000218672 after 6028 LBFGS steps Proposed step size: 0.0000781142 New energy: -10089.8745314302 LBFGS step = 0.000078114 Function value and RMS = -10089.8745314302 0.0000562509 after 6029 LBFGS steps Proposed step size: 0.0000283226 New energy: -10089.8745315187 LBFGS step = 0.000028323 Function value and RMS = -10089.8745315187 0.0000185712 after 6030 LBFGS steps Proposed step size: 0.0000274992 New energy: -10089.8745314498 LBFGS step = 0.000027499 Function value and RMS = -10089.8745314498 0.0000161071 after 6031 LBFGS steps Proposed step size: 0.0000482298 New energy: -10089.8745315634 LBFGS step = 0.000048230 Function value and RMS = -10089.8745315634 0.0000202371 after 6032 LBFGS steps Proposed step size: 0.0000645397 New energy: -10089.8745314963 LBFGS step = 0.000064540 Function value and RMS = -10089.8745314963 0.0000313396 after 6033 LBFGS steps Proposed step size: 0.0000828511 New energy: -10089.8745315829 LBFGS step = 0.000082851 Function value and RMS = -10089.8745315829 0.0000273030 after 6034 LBFGS steps Proposed step size: 0.0000055378 New energy: -10089.8745315326 LBFGS step = 0.000005538 Function value and RMS = -10089.8745315326 0.0000159928 after 6035 LBFGS steps Proposed step size: 0.0000072492 New energy: -10089.8745315317 LBFGS step = 0.000007249 Function value and RMS = -10089.8745315317 0.0000198661 after 6036 LBFGS steps Proposed step size: 0.0000227072 New energy: -10089.8745315764 LBFGS step = 0.000022707 Function value and RMS = -10089.8745315764 0.0000265119 after 6037 LBFGS steps Proposed step size: 0.0000628064 New energy: -10089.8745315364 LBFGS step = 0.000062806 Function value and RMS = -10089.8745315364 0.0000224034 after 6038 LBFGS steps Proposed step size: 0.0000811916 New energy: -10089.8745315569 LBFGS step = 0.000081192 Function value and RMS = -10089.8745315569 0.0000393115 after 6039 LBFGS steps Proposed step size: 0.0000437937 New energy: -10089.8745315643 LBFGS step = 0.000043794 Function value and RMS = -10089.8745315643 0.0000181005 after 6040 LBFGS steps Proposed step size: 0.0000215711 New energy: -10089.8745315308 LBFGS step = 0.000021571 Function value and RMS = -10089.8745315308 0.0000171794 after 6041 LBFGS steps Proposed step size: 0.0000308869 New energy: -10089.8745315606 LBFGS step = 0.000030887 Function value and RMS = -10089.8745315606 0.0000202886 after 6042 LBFGS steps Proposed step size: 0.0000585393 New energy: -10089.8745315764 LBFGS step = 0.000058539 Function value and RMS = -10089.8745315764 0.0000532434 after 6043 LBFGS steps Proposed step size: 0.0000063972 New energy: -10089.8745315485 LBFGS step = 0.000006397 Function value and RMS = -10089.8745315485 0.0000194711 after 6044 LBFGS steps Proposed step size: 0.0000069260 New energy: -10089.8745315028 LBFGS step = 0.000006926 Function value and RMS = -10089.8745315028 0.0000144607 after 6045 LBFGS steps Proposed step size: 0.0000244559 New energy: -10089.8745315792 LBFGS step = 0.000024456 Function value and RMS = -10089.8745315792 0.0000183511 after 6046 LBFGS steps Proposed step size: 0.0000443449 New energy: -10089.8745315745 LBFGS step = 0.000044345 Function value and RMS = -10089.8745315745 0.0000209648 after 6047 LBFGS steps Proposed step size: 0.0001127488 New energy: -10089.8745315177 LBFGS step = 0.000112749 Function value and RMS = -10089.8745315177 0.0000690961 after 6048 LBFGS steps Proposed step size: 0.0000123530 New energy: -10089.8745315205 LBFGS step = 0.000012353 Function value and RMS = -10089.8745315205 0.0000158536 after 6049 LBFGS steps Proposed step size: 0.0000022613 New energy: -10089.8745315922 LBFGS step = 0.000002261 Function value and RMS = -10089.8745315922 0.0000134790 after 6050 LBFGS steps Proposed step size: 0.0000250060 New energy: -10089.8745315764 LBFGS step = 0.000025006 Function value and RMS = -10089.8745315764 0.0000181138 after 6051 LBFGS steps Proposed step size: 0.0000409529 New energy: -10089.8745315578 LBFGS step = 0.000040953 Function value and RMS = -10089.8745315578 0.0000367244 after 6052 LBFGS steps Proposed step size: 0.0000344849 New energy: -10089.8745315839 LBFGS step = 0.000034485 Function value and RMS = -10089.8745315839 0.0000185153 after 6053 LBFGS steps Proposed step size: 0.0000310567 New energy: -10089.8745316211 LBFGS step = 0.000031057 Function value and RMS = -10089.8745316211 0.0000140910 after 6054 LBFGS steps Proposed step size: 0.0000299499 New energy: -10089.8745315680 LBFGS step = 0.000029950 Function value and RMS = -10089.8745315680 0.0000176283 after 6055 LBFGS steps Proposed step size: 0.0000511726 New energy: -10089.8745315345 LBFGS step = 0.000051173 Function value and RMS = -10089.8745315345 0.0000370437 after 6056 LBFGS steps Proposed step size: 0.0000167748 New energy: -10089.8745315792 LBFGS step = 0.000016775 Function value and RMS = -10089.8745315792 0.0000172450 after 6057 LBFGS steps Proposed step size: 0.0000133352 New energy: -10089.8745315680 LBFGS step = 0.000013335 Function value and RMS = -10089.8745315680 0.0000148326 after 6058 LBFGS steps Proposed step size: 0.0000216278 New energy: -10089.8745315308 LBFGS step = 0.000021628 Function value and RMS = -10089.8745315308 0.0000177306 after 6059 LBFGS steps Proposed step size: 0.0000442023 New energy: -10089.8745315382 LBFGS step = 0.000044202 Function value and RMS = -10089.8745315382 0.0000269037 after 6060 LBFGS steps Proposed step size: 0.0000670396 New energy: -10089.8745315839 LBFGS step = 0.000067040 Function value and RMS = -10089.8745315839 0.0000229108 after 6061 LBFGS steps Proposed step size: 0.0000073426 New energy: -10089.8745315652 LBFGS step = 0.000007343 Function value and RMS = -10089.8745315652 0.0000139039 after 6062 LBFGS steps Proposed step size: 0.0000148525 New energy: -10089.8745315969 LBFGS step = 0.000014853 Function value and RMS = -10089.8745315969 0.0000171146 after 6063 LBFGS steps Proposed step size: 0.0000259747 New energy: -10089.8745315624 LBFGS step = 0.000025975 Function value and RMS = -10089.8745315624 0.0000233150 after 6064 LBFGS steps Proposed step size: 0.0000458979 New energy: -10089.8745315867 LBFGS step = 0.000045898 Function value and RMS = -10089.8745315867 0.0000183316 after 6065 LBFGS steps Proposed step size: 0.0000574913 New energy: -10089.8745315373 LBFGS step = 0.000057491 Function value and RMS = -10089.8745315373 0.0000361828 after 6066 LBFGS steps Proposed step size: 0.0000239820 New energy: -10089.8745315820 LBFGS step = 0.000023982 Function value and RMS = -10089.8745315820 0.0000166028 after 6067 LBFGS steps Proposed step size: 0.0000122260 New energy: -10089.8745315094 LBFGS step = 0.000012226 Function value and RMS = -10089.8745315094 0.0000157271 after 6068 LBFGS steps Proposed step size: 0.0000304117 New energy: -10089.8745315708 LBFGS step = 0.000030412 Function value and RMS = -10089.8745315708 0.0000185938 after 6069 LBFGS steps Proposed step size: 0.0000591578 New energy: -10089.8745315643 LBFGS step = 0.000059158 Function value and RMS = -10089.8745315643 0.0000505010 after 6070 LBFGS steps Proposed step size: 0.0000060639 New energy: -10089.8745316183 LBFGS step = 0.000006064 Function value and RMS = -10089.8745316183 0.0000181000 after 6071 LBFGS steps Proposed step size: 0.0000111369 New energy: -10089.8745315550 LBFGS step = 0.000011137 Function value and RMS = -10089.8745315550 0.0000131853 after 6072 LBFGS steps Proposed step size: 0.0000289424 New energy: -10089.8745315699 LBFGS step = 0.000028942 Function value and RMS = -10089.8745315699 0.0000180599 after 6073 LBFGS steps Proposed step size: 0.0000402559 New energy: -10089.8745315997 LBFGS step = 0.000040256 Function value and RMS = -10089.8745315997 0.0000195176 after 6074 LBFGS steps Proposed step size: 0.0000968260 New energy: -10089.8745315745 LBFGS step = 0.000096826 Function value and RMS = -10089.8745315745 0.0000842014 after 6075 LBFGS steps Proposed step size: 0.0000211355 New energy: -10089.8745316137 LBFGS step = 0.000021135 Function value and RMS = -10089.8745316137 0.0000156761 after 6076 LBFGS steps Proposed step size: 0.0000010578 New energy: -10089.8745316053 LBFGS step = 0.000001058 Function value and RMS = -10089.8745316053 0.0000112170 after 6077 LBFGS steps Proposed step size: 0.0000215837 New energy: -10089.8745316081 LBFGS step = 0.000021584 Function value and RMS = -10089.8745316081 0.0000151573 after 6078 LBFGS steps Proposed step size: 0.0000292280 New energy: -10089.8745315867 LBFGS step = 0.000029228 Function value and RMS = -10089.8745315867 0.0000183454 after 6079 LBFGS steps Proposed step size: 0.0000861393 New energy: -10089.8745315177 LBFGS step = 0.000086139 Function value and RMS = -10089.8745315177 0.0000408383 after 6080 LBFGS steps Proposed step size: 0.0000079214 New energy: -10089.8745315634 LBFGS step = 0.000007921 Function value and RMS = -10089.8745315634 0.0000124698 after 6081 LBFGS steps Proposed step size: 0.0000009975 New energy: -10089.8745316463 LBFGS step = 0.000000997 Function value and RMS = -10089.8745316463 0.0000127713 after 6082 LBFGS steps Proposed step size: 0.0000162828 New energy: -10089.8745316258 LBFGS step = 0.000016283 Function value and RMS = -10089.8745316258 0.0000163889 after 6083 LBFGS steps Proposed step size: 0.0000430862 New energy: -10089.8745315773 LBFGS step = 0.000043086 Function value and RMS = -10089.8745315773 0.0000465671 after 6084 LBFGS steps Proposed step size: 0.0000135433 New energy: -10089.8745316276 LBFGS step = 0.000013543 Function value and RMS = -10089.8745316276 0.0000162010 after 6085 LBFGS steps Proposed step size: 0.0000162545 New energy: -10089.8745316137 LBFGS step = 0.000016255 Function value and RMS = -10089.8745316137 0.0000116374 after 6086 LBFGS steps Proposed step size: 0.0000285565 New energy: -10089.8745316099 LBFGS step = 0.000028556 Function value and RMS = -10089.8745316099 0.0000153247 after 6087 LBFGS steps Proposed step size: 0.0000355804 New energy: -10089.8745316556 LBFGS step = 0.000035580 Function value and RMS = -10089.8745316556 0.0000168007 after 6088 LBFGS steps Proposed step size: 0.0000755201 New energy: -10089.8745315960 LBFGS step = 0.000075520 Function value and RMS = -10089.8745315960 0.0000683211 after 6089 LBFGS steps Proposed step size: 0.0000029669 New energy: -10089.8745316332 LBFGS step = 0.000002967 Function value and RMS = -10089.8745316332 0.0000151724 after 6090 LBFGS steps Proposed step size: 0.0000030586 New energy: -10089.8745315652 LBFGS step = 0.000003059 Function value and RMS = -10089.8745315652 0.0000101165 after 6091 LBFGS steps Proposed step size: 0.0000120240 New energy: -10089.8745315829 LBFGS step = 0.000012024 Function value and RMS = -10089.8745315829 0.0000135768 after 6092 LBFGS steps Proposed step size: 0.0000262200 New energy: -10089.8745316565 LBFGS step = 0.000026220 Function value and RMS = -10089.8745316565 0.0000172753 after 6093 LBFGS steps Proposed step size: 0.0000745761 New energy: -10089.8745315876 LBFGS step = 0.000074576 Function value and RMS = -10089.8745315876 0.0000408477 after 6094 LBFGS steps Proposed step size: 0.0000025886 New energy: -10089.8745316323 LBFGS step = 0.000002589 Function value and RMS = -10089.8745316323 0.0000117883 after 6095 LBFGS steps Proposed step size: 0.0000045175 New energy: -10089.8745315606 LBFGS step = 0.000004517 Function value and RMS = -10089.8745315606 0.0000113429 after 6096 LBFGS steps Proposed step size: 0.0000182906 New energy: -10089.8745316314 LBFGS step = 0.000018291 Function value and RMS = -10089.8745316314 0.0000147773 after 6097 LBFGS steps Proposed step size: 0.0000361751 New energy: -10089.8745316342 LBFGS step = 0.000036175 Function value and RMS = -10089.8745316342 0.0000375598 after 6098 LBFGS steps Proposed step size: 0.0000167409 New energy: -10089.8745315988 LBFGS step = 0.000016741 Function value and RMS = -10089.8745315988 0.0000150611 after 6099 LBFGS steps Proposed step size: 0.0000132217 New energy: -10089.8745316342 LBFGS step = 0.000013222 Function value and RMS = -10089.8745316342 0.0000116088 after 6100 LBFGS steps Proposed step size: 0.0000195295 New energy: -10089.8745315848 LBFGS step = 0.000019530 Function value and RMS = -10089.8745315848 0.0000146396 after 6101 LBFGS steps Proposed step size: 0.0000335526 New energy: -10089.8745315978 LBFGS step = 0.000033553 Function value and RMS = -10089.8745315978 0.0000180194 after 6102 LBFGS steps Proposed step size: 0.0000738326 New energy: -10089.8745316425 LBFGS step = 0.000073833 Function value and RMS = -10089.8745316425 0.0000553813 after 6103 LBFGS steps Proposed step size: 0.0000145395 New energy: -10089.8745316369 LBFGS step = 0.000014539 Function value and RMS = -10089.8745316369 0.0000129743 after 6104 LBFGS steps Proposed step size: 0.0000017424 New energy: -10089.8745316127 LBFGS step = 0.000001742 Function value and RMS = -10089.8745316127 0.0000107835 after 6105 LBFGS steps Proposed step size: 0.0000116226 New energy: -10089.8745317059 LBFGS step = 0.000011623 Function value and RMS = -10089.8745317059 0.0000143420 after 6106 LBFGS steps Proposed step size: 0.0000281171 New energy: -10089.8745315922 LBFGS step = 0.000028117 Function value and RMS = -10089.8745315922 0.0000241106 after 6107 LBFGS steps Proposed step size: 0.0000434652 New energy: -10089.8745315718 LBFGS step = 0.000043465 Function value and RMS = -10089.8745315718 0.0000175364 after 6108 LBFGS steps Proposed step size: 0.0000226769 New energy: -10089.8745316276 LBFGS step = 0.000022677 Function value and RMS = -10089.8745316276 0.0000120868 after 6109 LBFGS steps Proposed step size: 0.0000338575 New energy: -10089.8745316751 LBFGS step = 0.000033857 Function value and RMS = -10089.8745316751 0.0000186023 after 6110 LBFGS steps Proposed step size: 0.0000212618 New energy: -10089.8745316276 LBFGS step = 0.000021262 Function value and RMS = -10089.8745316276 0.0000215785 after 6111 LBFGS steps Proposed step size: 0.0000102383 New energy: -10089.8745316453 LBFGS step = 0.000010238 Function value and RMS = -10089.8745316453 0.0000175707 after 6112 LBFGS steps Proposed step size: 0.0000427832 New energy: -10089.8745316165 LBFGS step = 0.000042783 Function value and RMS = -10089.8745316165 0.0000302975 after 6113 LBFGS steps Proposed step size: 0.0000169128 New energy: -10089.8745316481 LBFGS step = 0.000016913 Function value and RMS = -10089.8745316481 0.0000207821 after 6114 LBFGS steps Proposed step size: 0.0000011671 New energy: -10089.8745316220 LBFGS step = 0.000001167 Function value and RMS = -10089.8745316220 0.0000146099 after 6115 LBFGS steps Proposed step size: 0.0000282235 New energy: -10089.8745316546 LBFGS step = 0.000028223 Function value and RMS = -10089.8745316546 0.0000116643 after 6116 LBFGS steps Proposed step size: 0.0000291218 New energy: -10089.8745315932 LBFGS step = 0.000029122 Function value and RMS = -10089.8745315932 0.0000185256 after 6117 LBFGS steps Proposed step size: 0.0000528288 New energy: -10089.8745316425 LBFGS step = 0.000052829 Function value and RMS = -10089.8745316425 0.0000167603 after 6118 LBFGS steps Proposed step size: 0.0000298644 New energy: -10089.8745315624 LBFGS step = 0.000029864 Function value and RMS = -10089.8745315624 0.0000174069 after 6119 LBFGS steps Proposed step size: 0.0000296614 New energy: -10089.8745316723 LBFGS step = 0.000029661 Function value and RMS = -10089.8745316723 0.0000161869 after 6120 LBFGS steps Proposed step size: 0.0000106753 New energy: -10089.8745316248 LBFGS step = 0.000010675 Function value and RMS = -10089.8745316248 0.0000190960 after 6121 LBFGS steps Proposed step size: 0.0000132676 New energy: -10089.8745316751 LBFGS step = 0.000013268 Function value and RMS = -10089.8745316751 0.0000179499 after 6122 LBFGS steps Proposed step size: 0.0000307593 New energy: -10089.8745316155 LBFGS step = 0.000030759 Function value and RMS = -10089.8745316155 0.0000170465 after 6123 LBFGS steps Proposed step size: 0.0000336722 New energy: -10089.8745317347 LBFGS step = 0.000033672 Function value and RMS = -10089.8745317347 0.0000163100 after 6124 LBFGS steps Proposed step size: 0.0000518453 New energy: -10089.8745316202 LBFGS step = 0.000051845 Function value and RMS = -10089.8745316202 0.0000259588 after 6125 LBFGS steps Proposed step size: 0.0000196483 New energy: -10089.8745316584 LBFGS step = 0.000019648 Function value and RMS = -10089.8745316584 0.0000143519 after 6126 LBFGS steps Proposed step size: 0.0000119758 New energy: -10089.8745316714 LBFGS step = 0.000011976 Function value and RMS = -10089.8745316714 0.0000146752 after 6127 LBFGS steps Proposed step size: 0.0000170648 New energy: -10089.8745316975 LBFGS step = 0.000017065 Function value and RMS = -10089.8745316975 0.0000181562 after 6128 LBFGS steps Proposed step size: 0.0000396082 New energy: -10089.8745316546 LBFGS step = 0.000039608 Function value and RMS = -10089.8745316546 0.0000416655 after 6129 LBFGS steps Proposed step size: 0.0000009347 New energy: -10089.8745316509 LBFGS step = 0.000000935 Function value and RMS = -10089.8745316509 0.0000153076 after 6130 LBFGS steps Proposed step size: 0.0000090714 New energy: -10089.8745316258 LBFGS step = 0.000009071 Function value and RMS = -10089.8745316258 0.0000114432 after 6131 LBFGS steps Proposed step size: 0.0000241889 New energy: -10089.8745316090 LBFGS step = 0.000024189 Function value and RMS = -10089.8745316090 0.0000156206 after 6132 LBFGS steps Proposed step size: 0.0000343921 New energy: -10089.8745316435 LBFGS step = 0.000034392 Function value and RMS = -10089.8745316435 0.0000178192 after 6133 LBFGS steps Proposed step size: 0.0000892596 New energy: -10089.8745316742 LBFGS step = 0.000089260 Function value and RMS = -10089.8745316742 0.0000602569 after 6134 LBFGS steps Proposed step size: 0.0000207342 New energy: -10089.8745316779 LBFGS step = 0.000020734 Function value and RMS = -10089.8745316779 0.0000124823 after 6135 LBFGS steps Proposed step size: 0.0000031421 New energy: -10089.8745316649 LBFGS step = 0.000003142 Function value and RMS = -10089.8745316649 0.0000109118 after 6136 LBFGS steps Proposed step size: 0.0000123759 New energy: -10089.8745317068 LBFGS step = 0.000012376 Function value and RMS = -10089.8745317068 0.0000147994 after 6137 LBFGS steps Proposed step size: 0.0000280470 New energy: -10089.8745317189 LBFGS step = 0.000028047 Function value and RMS = -10089.8745317189 0.0000279750 after 6138 LBFGS steps Proposed step size: 0.0000389452 New energy: -10089.8745316546 LBFGS step = 0.000038945 Function value and RMS = -10089.8745316546 0.0000160933 after 6139 LBFGS steps Proposed step size: 0.0000298338 New energy: -10089.8745317198 LBFGS step = 0.000029834 Function value and RMS = -10089.8745317198 0.0000125322 after 6140 LBFGS steps Proposed step size: 0.0000376187 New energy: -10089.8745316220 LBFGS step = 0.000037619 Function value and RMS = -10089.8745316220 0.0000198121 after 6141 LBFGS steps Proposed step size: 0.0000320225 New energy: -10089.8745316193 LBFGS step = 0.000032022 Function value and RMS = -10089.8745316193 0.0000203589 after 6142 LBFGS steps Proposed step size: 0.0000150846 New energy: -10089.8745316351 LBFGS step = 0.000015085 Function value and RMS = -10089.8745316351 0.0000162371 after 6143 LBFGS steps Proposed step size: 0.0000352749 New energy: -10089.8745316360 LBFGS step = 0.000035275 Function value and RMS = -10089.8745316360 0.0000304157 after 6144 LBFGS steps Proposed step size: 0.0000129667 New energy: -10089.8745316705 LBFGS step = 0.000012967 Function value and RMS = -10089.8745316705 0.0000180877 after 6145 LBFGS steps Proposed step size: 0.0000073276 New energy: -10089.8745316351 LBFGS step = 0.000007328 Function value and RMS = -10089.8745316351 0.0000161284 after 6146 LBFGS steps Proposed step size: 0.0000523172 New energy: -10089.8745316826 LBFGS step = 0.000052317 Function value and RMS = -10089.8745316826 0.0000208915 after 6147 LBFGS steps Proposed step size: 0.0000528498 New energy: -10089.8745316574 LBFGS step = 0.000052850 Function value and RMS = -10089.8745316574 0.0000405911 after 6148 LBFGS steps Proposed step size: 0.0000020593 New energy: -10089.8745316854 LBFGS step = 0.000002059 Function value and RMS = -10089.8745316854 0.0000171745 after 6149 LBFGS steps Proposed step size: 0.0000114129 New energy: -10089.8745316966 LBFGS step = 0.000011413 Function value and RMS = -10089.8745316966 0.0000123230 after 6150 LBFGS steps Proposed step size: 0.0000280365 New energy: -10089.8745316826 LBFGS step = 0.000028037 Function value and RMS = -10089.8745316826 0.0000175525 after 6151 LBFGS steps Proposed step size: 0.0000354322 New energy: -10089.8745316276 LBFGS step = 0.000035432 Function value and RMS = -10089.8745316276 0.0000185983 after 6152 LBFGS steps Proposed step size: 0.0000920192 New energy: -10089.8745317580 LBFGS step = 0.000092019 Function value and RMS = -10089.8745317580 0.0000746817 after 6153 LBFGS steps Proposed step size: 0.0000109706 New energy: -10089.8745316556 LBFGS step = 0.000010971 Function value and RMS = -10089.8745316556 0.0000172735 after 6154 LBFGS steps Proposed step size: 0.0000018700 New energy: -10089.8745316723 LBFGS step = 0.000001870 Function value and RMS = -10089.8745316723 0.0000114429 after 6155 LBFGS steps Proposed step size: 0.0000227501 New energy: -10089.8745316984 LBFGS step = 0.000022750 Function value and RMS = -10089.8745316984 0.0000155650 after 6156 LBFGS steps Proposed step size: 0.0000317120 New energy: -10089.8745316397 LBFGS step = 0.000031712 Function value and RMS = -10089.8745316397 0.0000189676 after 6157 LBFGS steps Proposed step size: 0.0000974401 New energy: -10089.8745316491 LBFGS step = 0.000097440 Function value and RMS = -10089.8745316491 0.0000479932 after 6158 LBFGS steps Proposed step size: 0.0000063699 New energy: -10089.8745317040 LBFGS step = 0.000006370 Function value and RMS = -10089.8745317040 0.0000138413 after 6159 LBFGS steps Proposed step size: 0.0000012367 New energy: -10089.8745316882 LBFGS step = 0.000001237 Function value and RMS = -10089.8745316882 0.0000135511 after 6160 LBFGS steps Proposed step size: 0.0000218873 New energy: -10089.8745317273 LBFGS step = 0.000021887 Function value and RMS = -10089.8745317273 0.0000178372 after 6161 LBFGS steps Proposed step size: 0.0000519465 New energy: -10089.8745316947 LBFGS step = 0.000051946 Function value and RMS = -10089.8745316947 0.0000501932 after 6162 LBFGS steps Proposed step size: 0.0000229287 New energy: -10089.8745317189 LBFGS step = 0.000022929 Function value and RMS = -10089.8745317189 0.0000177770 after 6163 LBFGS steps Proposed step size: 0.0000235800 New energy: -10089.8745316993 LBFGS step = 0.000023580 Function value and RMS = -10089.8745316993 0.0000135154 after 6164 LBFGS steps Proposed step size: 0.0000377632 New energy: -10089.8745317264 LBFGS step = 0.000037763 Function value and RMS = -10089.8745317264 0.0000169009 after 6165 LBFGS steps Proposed step size: 0.0000512433 New energy: -10089.8745315894 LBFGS step = 0.000051243 Function value and RMS = -10089.8745315894 0.0000207188 after 6166 LBFGS steps Proposed step size: 0.0001083159 New energy: -10089.8745316295 LBFGS step = 0.000108316 Function value and RMS = -10089.8745316295 0.0000588406 after 6167 LBFGS steps Proposed step size: 0.0000239967 New energy: -10089.8745316770 LBFGS step = 0.000023997 Function value and RMS = -10089.8745316770 0.0000151705 after 6168 LBFGS steps Proposed step size: 0.0000083741 New energy: -10089.8745317170 LBFGS step = 0.000008374 Function value and RMS = -10089.8745317170 0.0000131231 after 6169 LBFGS steps Proposed step size: 0.0000095682 New energy: -10089.8745316770 LBFGS step = 0.000009568 Function value and RMS = -10089.8745316770 0.0000176579 after 6170 LBFGS steps Proposed step size: 0.0000405545 New energy: -10089.8745316984 LBFGS step = 0.000040554 Function value and RMS = -10089.8745316984 0.0000326212 after 6171 LBFGS steps Proposed step size: 0.0000512545 New energy: -10089.8745317282 LBFGS step = 0.000051255 Function value and RMS = -10089.8745317282 0.0000195357 after 6172 LBFGS steps Proposed step size: 0.0000478768 New energy: -10089.8745316677 LBFGS step = 0.000047877 Function value and RMS = -10089.8745316677 0.0000149390 after 6173 LBFGS steps Proposed step size: 0.0000628734 New energy: -10089.8745316807 LBFGS step = 0.000062873 Function value and RMS = -10089.8745316807 0.0000229694 after 6174 LBFGS steps Proposed step size: 0.0000509325 New energy: -10089.8745316416 LBFGS step = 0.000050933 Function value and RMS = -10089.8745316416 0.0000282003 after 6175 LBFGS steps Proposed step size: 0.0000066348 New energy: -10089.8745317115 LBFGS step = 0.000006635 Function value and RMS = -10089.8745317115 0.0000191514 after 6176 LBFGS steps Proposed step size: 0.0000134837 New energy: -10089.8745317198 LBFGS step = 0.000013484 Function value and RMS = -10089.8745317198 0.0000177353 after 6177 LBFGS steps Proposed step size: 0.0000205521 New energy: -10089.8745316928 LBFGS step = 0.000020552 Function value and RMS = -10089.8745316928 0.0000238107 after 6178 LBFGS steps Proposed step size: 0.0000300236 New energy: -10089.8745316789 LBFGS step = 0.000030024 Function value and RMS = -10089.8745316789 0.0000216701 after 6179 LBFGS steps Proposed step size: 0.0001111159 New energy: -10089.8745316928 LBFGS step = 0.000111116 Function value and RMS = -10089.8745316928 0.0000520623 after 6180 LBFGS steps Proposed step size: 0.0000491517 New energy: -10089.8745317589 LBFGS step = 0.000049152 Function value and RMS = -10089.8745317589 0.0000179263 after 6181 LBFGS steps Proposed step size: 0.0000016722 New energy: -10089.8745316984 LBFGS step = 0.000001672 Function value and RMS = -10089.8745316984 0.0000157251 after 6182 LBFGS steps Proposed step size: 0.0000393791 New energy: -10089.8745316984 LBFGS step = 0.000039379 Function value and RMS = -10089.8745316984 0.0000299034 after 6183 LBFGS steps Proposed step size: 0.0000722583 New energy: -10089.8745316574 LBFGS step = 0.000072258 Function value and RMS = -10089.8745316574 0.0000401618 after 6184 LBFGS steps Proposed step size: 0.0000026245 New energy: -10089.8745317329 LBFGS step = 0.000002625 Function value and RMS = -10089.8745317329 0.0000169153 after 6185 LBFGS steps Proposed step size: 0.0000209128 New energy: -10089.8745316807 LBFGS step = 0.000020913 Function value and RMS = -10089.8745316807 0.0000141189 after 6186 LBFGS steps Proposed step size: 0.0000416685 New energy: -10089.8745317236 LBFGS step = 0.000041669 Function value and RMS = -10089.8745317236 0.0000186190 after 6187 LBFGS steps Proposed step size: 0.0000584871 New energy: -10089.8745316891 LBFGS step = 0.000058487 Function value and RMS = -10089.8745316891 0.0000317996 after 6188 LBFGS steps Proposed step size: 0.0000746351 New energy: -10089.8745316975 LBFGS step = 0.000074635 Function value and RMS = -10089.8745316975 0.0000190385 after 6189 LBFGS steps Proposed step size: 0.0000095017 New energy: -10089.8745316556 LBFGS step = 0.000009502 Function value and RMS = -10089.8745316556 0.0000141571 after 6190 LBFGS steps Proposed step size: 0.0000183083 New energy: -10089.8745316183 LBFGS step = 0.000018308 Function value and RMS = -10089.8745316183 0.0000232343 after 6191 LBFGS steps Proposed step size: 0.0000336261 New energy: -10089.8745317385 LBFGS step = 0.000033626 Function value and RMS = -10089.8745317385 0.0000288290 after 6192 LBFGS steps Proposed step size: 0.0000208894 New energy: -10089.8745317459 LBFGS step = 0.000020889 Function value and RMS = -10089.8745317459 0.0000199514 after 6193 LBFGS steps Proposed step size: 0.0000640988 New energy: -10089.8745317813 LBFGS step = 0.000064099 Function value and RMS = -10089.8745317813 0.0000177624 after 6194 LBFGS steps Proposed step size: 0.0000338300 New energy: -10089.8745317673 LBFGS step = 0.000033830 Function value and RMS = -10089.8745317673 0.0000241894 after 6195 LBFGS steps Proposed step size: 0.0000269377 New energy: -10089.8745317953 LBFGS step = 0.000026938 Function value and RMS = -10089.8745317953 0.0000209798 after 6196 LBFGS steps Proposed step size: 0.0000848695 New energy: -10089.8745316966 LBFGS step = 0.000084870 Function value and RMS = -10089.8745316966 0.0000420752 after 6197 LBFGS steps Proposed step size: 0.0000292296 New energy: -10089.8745317506 LBFGS step = 0.000029230 Function value and RMS = -10089.8745317506 0.0000201166 after 6198 LBFGS steps Proposed step size: 0.0000093350 New energy: -10089.8745317357 LBFGS step = 0.000009335 Function value and RMS = -10089.8745317357 0.0000156827 after 6199 LBFGS steps Proposed step size: 0.0000202066 New energy: -10089.8745317673 LBFGS step = 0.000020207 Function value and RMS = -10089.8745317673 0.0000243473 after 6200 LBFGS steps Proposed step size: 0.0000624689 New energy: -10089.8745316518 LBFGS step = 0.000062469 Function value and RMS = -10089.8745316518 0.0000359295 after 6201 LBFGS steps Proposed step size: 0.0000120467 New energy: -10089.8745318111 LBFGS step = 0.000012047 Function value and RMS = -10089.8745318111 0.0000168541 after 6202 LBFGS steps Proposed step size: 0.0000358371 New energy: -10089.8745317375 LBFGS step = 0.000035837 Function value and RMS = -10089.8745317375 0.0000139398 after 6203 LBFGS steps Proposed step size: 0.0000450398 New energy: -10089.8745317487 LBFGS step = 0.000045040 Function value and RMS = -10089.8745317487 0.0000186019 after 6204 LBFGS steps Proposed step size: 0.0000566978 New energy: -10089.8745317152 LBFGS step = 0.000056698 Function value and RMS = -10089.8745317152 0.0000213398 after 6205 LBFGS steps Proposed step size: 0.0001302543 New energy: -10089.8745316928 LBFGS step = 0.000130254 Function value and RMS = -10089.8745316928 0.0000993263 after 6206 LBFGS steps Proposed step size: 0.0000559691 New energy: -10089.8745317049 LBFGS step = 0.000055969 Function value and RMS = -10089.8745317049 0.0000158182 after 6207 LBFGS steps Proposed step size: 0.0000061549 New energy: -10089.8745317599 LBFGS step = 0.000006155 Function value and RMS = -10089.8745317599 0.0000123976 after 6208 LBFGS steps Proposed step size: 0.0000139216 New energy: -10089.8745316826 LBFGS step = 0.000013922 Function value and RMS = -10089.8745316826 0.0000163343 after 6209 LBFGS steps Proposed step size: 0.0000387146 New energy: -10089.8745317645 LBFGS step = 0.000038715 Function value and RMS = -10089.8745317645 0.0000207349 after 6210 LBFGS steps Proposed step size: 0.0001180774 New energy: -10089.8745317021 LBFGS step = 0.000118077 Function value and RMS = -10089.8745317021 0.0000493927 after 6211 LBFGS steps Proposed step size: 0.0000022569 New energy: -10089.8745317515 LBFGS step = 0.000002257 Function value and RMS = -10089.8745317515 0.0000145284 after 6212 LBFGS steps Proposed step size: 0.0000064023 New energy: -10089.8745316947 LBFGS step = 0.000006402 Function value and RMS = -10089.8745316947 0.0000137282 after 6213 LBFGS steps Proposed step size: 0.0000286822 New energy: -10089.8745317273 LBFGS step = 0.000028682 Function value and RMS = -10089.8745317273 0.0000180963 after 6214 LBFGS steps Proposed step size: 0.0000477400 New energy: -10089.8745317208 LBFGS step = 0.000047740 Function value and RMS = -10089.8745317208 0.0000399428 after 6215 LBFGS steps Proposed step size: 0.0000304754 New energy: -10089.8745317478 LBFGS step = 0.000030475 Function value and RMS = -10089.8745317478 0.0000177535 after 6216 LBFGS steps Proposed step size: 0.0000196555 New energy: -10089.8745317971 LBFGS step = 0.000019655 Function value and RMS = -10089.8745317971 0.0000131797 after 6217 LBFGS steps Proposed step size: 0.0000229586 New energy: -10089.8745318018 LBFGS step = 0.000022959 Function value and RMS = -10089.8745318018 0.0000161363 after 6218 LBFGS steps Proposed step size: 0.0000434660 New energy: -10089.8745316928 LBFGS step = 0.000043466 Function value and RMS = -10089.8745316928 0.0000253529 after 6219 LBFGS steps Proposed step size: 0.0000476139 New energy: -10089.8745317711 LBFGS step = 0.000047614 Function value and RMS = -10089.8745317711 0.0000194931 after 6220 LBFGS steps Proposed step size: 0.0000182468 New energy: -10089.8745316733 LBFGS step = 0.000018247 Function value and RMS = -10089.8745316733 0.0000137341 after 6221 LBFGS steps Proposed step size: 0.0000294349 New energy: -10089.8745317161 LBFGS step = 0.000029435 Function value and RMS = -10089.8745317161 0.0000206098 after 6222 LBFGS steps Proposed step size: 0.0000226503 New energy: -10089.8745317478 LBFGS step = 0.000022650 Function value and RMS = -10089.8745317478 0.0000228432 after 6223 LBFGS steps Proposed step size: 0.0000200895 New energy: -10089.8745318279 LBFGS step = 0.000020089 Function value and RMS = -10089.8745318279 0.0000185866 after 6224 LBFGS steps Proposed step size: 0.0000676579 New energy: -10089.8745317953 LBFGS step = 0.000067658 Function value and RMS = -10089.8745317953 0.0000280320 after 6225 LBFGS steps Proposed step size: 0.0000301442 New energy: -10089.8745317217 LBFGS step = 0.000030144 Function value and RMS = -10089.8745317217 0.0000228934 after 6226 LBFGS steps Proposed step size: 0.0000016184 New energy: -10089.8745317385 LBFGS step = 0.000001618 Function value and RMS = -10089.8745317385 0.0000163089 after 6227 LBFGS steps Proposed step size: 0.0000255125 New energy: -10089.8745318372 LBFGS step = 0.000025512 Function value and RMS = -10089.8745318372 0.0000136933 after 6228 LBFGS steps Proposed step size: 0.0000321258 New energy: -10089.8745317543 LBFGS step = 0.000032126 Function value and RMS = -10089.8745317543 0.0000214568 after 6229 LBFGS steps Proposed step size: 0.0000411270 New energy: -10089.8745317692 LBFGS step = 0.000041127 Function value and RMS = -10089.8745317692 0.0000168734 after 6230 LBFGS steps Proposed step size: 0.0000693568 New energy: -10089.8745317850 LBFGS step = 0.000069357 Function value and RMS = -10089.8745317850 0.0000297218 after 6231 LBFGS steps Proposed step size: 0.0000383955 New energy: -10089.8745318102 LBFGS step = 0.000038396 Function value and RMS = -10089.8745318102 0.0000163333 after 6232 LBFGS steps Proposed step size: 0.0000028425 New energy: -10089.8745317133 LBFGS step = 0.000002842 Function value and RMS = -10089.8745317133 0.0000149251 after 6233 LBFGS steps Proposed step size: 0.0000131711 New energy: -10089.8745317711 LBFGS step = 0.000013171 Function value and RMS = -10089.8745317711 0.0000299812 after 6234 LBFGS steps Proposed step size: 0.0000330707 New energy: -10089.8745317012 LBFGS step = 0.000033071 Function value and RMS = -10089.8745317012 0.0000195695 after 6235 LBFGS steps Proposed step size: 0.0000221837 New energy: -10089.8745317943 LBFGS step = 0.000022184 Function value and RMS = -10089.8745317943 0.0000164662 after 6236 LBFGS steps Proposed step size: 0.0000895507 New energy: -10089.8745317226 LBFGS step = 0.000089551 Function value and RMS = -10089.8745317226 0.0000313228 after 6237 LBFGS steps Proposed step size: 0.0000581969 New energy: -10089.8745317291 LBFGS step = 0.000058197 Function value and RMS = -10089.8745317291 0.0000252993 after 6238 LBFGS steps Proposed step size: 0.0000061876 New energy: -10089.8745318176 LBFGS step = 0.000006188 Function value and RMS = -10089.8745318176 0.0000164524 after 6239 LBFGS steps Proposed step size: 0.0000133232 New energy: -10089.8745317822 LBFGS step = 0.000013323 Function value and RMS = -10089.8745317822 0.0000154912 after 6240 LBFGS steps Proposed step size: 0.0000391910 New energy: -10089.8745317366 LBFGS step = 0.000039191 Function value and RMS = -10089.8745317366 0.0000258965 after 6241 LBFGS steps Proposed step size: 0.0000587342 New energy: -10089.8745317943 LBFGS step = 0.000058734 Function value and RMS = -10089.8745317943 0.0000198069 after 6242 LBFGS steps Proposed step size: 0.0000798071 New energy: -10089.8745317897 LBFGS step = 0.000079807 Function value and RMS = -10089.8745317897 0.0000284182 after 6243 LBFGS steps Proposed step size: 0.0000749036 New energy: -10089.8745317822 LBFGS step = 0.000074904 Function value and RMS = -10089.8745317822 0.0000198714 after 6244 LBFGS steps Proposed step size: 0.0000035048 New energy: -10089.8745317943 LBFGS step = 0.000003505 Function value and RMS = -10089.8745317943 0.0000157624 after 6245 LBFGS steps Proposed step size: 0.0000097808 New energy: -10089.8745317506 LBFGS step = 0.000009781 Function value and RMS = -10089.8745317506 0.0000209158 after 6246 LBFGS steps Proposed step size: 0.0000448316 New energy: -10089.8745317506 LBFGS step = 0.000044832 Function value and RMS = -10089.8745317506 0.0000361071 after 6247 LBFGS steps Proposed step size: 0.0000119273 New energy: -10089.8745318046 LBFGS step = 0.000011927 Function value and RMS = -10089.8745318046 0.0000181232 after 6248 LBFGS steps Proposed step size: 0.0000400185 New energy: -10089.8745317440 LBFGS step = 0.000040019 Function value and RMS = -10089.8745317440 0.0000138525 after 6249 LBFGS steps Proposed step size: 0.0000398498 New energy: -10089.8745317785 LBFGS step = 0.000039850 Function value and RMS = -10089.8745317785 0.0000162396 after 6250 LBFGS steps Proposed step size: 0.0000602401 New energy: -10089.8745317254 LBFGS step = 0.000060240 Function value and RMS = -10089.8745317254 0.0000252333 after 6251 LBFGS steps Proposed step size: 0.0000908523 New energy: -10089.8745317776 LBFGS step = 0.000090852 Function value and RMS = -10089.8745317776 0.0000302118 after 6252 LBFGS steps Proposed step size: 0.0000237238 New energy: -10089.8745317636 LBFGS step = 0.000023724 Function value and RMS = -10089.8745317636 0.0000127338 after 6253 LBFGS steps Proposed step size: 0.0000109790 New energy: -10089.8745317850 LBFGS step = 0.000010979 Function value and RMS = -10089.8745317850 0.0000140850 after 6254 LBFGS steps Proposed step size: 0.0000143958 New energy: -10089.8745318102 LBFGS step = 0.000014396 Function value and RMS = -10089.8745318102 0.0000188563 after 6255 LBFGS steps Proposed step size: 0.0000607565 New energy: -10089.8745318493 LBFGS step = 0.000060757 Function value and RMS = -10089.8745318493 0.0000429430 after 6256 LBFGS steps Proposed step size: 0.0000382172 New energy: -10089.8745317319 LBFGS step = 0.000038217 Function value and RMS = -10089.8745317319 0.0000163563 after 6257 LBFGS steps Proposed step size: 0.0000366220 New energy: -10089.8745318940 LBFGS step = 0.000036622 Function value and RMS = -10089.8745318940 0.0000134032 after 6258 LBFGS steps Proposed step size: 0.0000472810 New energy: -10089.8745318288 LBFGS step = 0.000047281 Function value and RMS = -10089.8745318288 0.0000164679 after 6259 LBFGS steps Proposed step size: 0.0000557132 New energy: -10089.8745318623 LBFGS step = 0.000055713 Function value and RMS = -10089.8745318623 0.0000247962 after 6260 LBFGS steps Proposed step size: 0.0000535889 New energy: -10089.8745317906 LBFGS step = 0.000053589 Function value and RMS = -10089.8745317906 0.0000202206 after 6261 LBFGS steps Proposed step size: 0.0000070028 New energy: -10089.8745318130 LBFGS step = 0.000007003 Function value and RMS = -10089.8745318130 0.0000131584 after 6262 LBFGS steps Proposed step size: 0.0000122509 New energy: -10089.8745318409 LBFGS step = 0.000012251 Function value and RMS = -10089.8745318409 0.0000177731 after 6263 LBFGS steps Proposed step size: 0.0000159490 New energy: -10089.8745317459 LBFGS step = 0.000015949 Function value and RMS = -10089.8745317459 0.0000235345 after 6264 LBFGS steps Proposed step size: 0.0000335146 New energy: -10089.8745318362 LBFGS step = 0.000033515 Function value and RMS = -10089.8745318362 0.0000184066 after 6265 LBFGS steps Proposed step size: 0.0000904386 New energy: -10089.8745317934 LBFGS step = 0.000090439 Function value and RMS = -10089.8745317934 0.0000255419 after 6266 LBFGS steps Proposed step size: 0.0000561178 New energy: -10089.8745317655 LBFGS step = 0.000056118 Function value and RMS = -10089.8745317655 0.0000220589 after 6267 LBFGS steps Proposed step size: 0.0000044737 New energy: -10089.8745318335 LBFGS step = 0.000004474 Function value and RMS = -10089.8745318335 0.0000157975 after 6268 LBFGS steps Proposed step size: 0.0000060437 New energy: -10089.8745318074 LBFGS step = 0.000006044 Function value and RMS = -10089.8745318074 0.0000145012 after 6269 LBFGS steps Proposed step size: 0.0000289552 New energy: -10089.8745318223 LBFGS step = 0.000028955 Function value and RMS = -10089.8745318223 0.0000235588 after 6270 LBFGS steps Proposed step size: 0.0000397787 New energy: -10089.8745317925 LBFGS step = 0.000039779 Function value and RMS = -10089.8745317925 0.0000188472 after 6271 LBFGS steps Proposed step size: 0.0000704611 New energy: -10089.8745317599 LBFGS step = 0.000070461 Function value and RMS = -10089.8745317599 0.0000293394 after 6272 LBFGS steps Proposed step size: 0.0000600477 New energy: -10089.8745318186 LBFGS step = 0.000060048 Function value and RMS = -10089.8745318186 0.0000175948 after 6273 LBFGS steps Proposed step size: 0.0000094197 New energy: -10089.8745317627 LBFGS step = 0.000009420 Function value and RMS = -10089.8745317627 0.0000158652 after 6274 LBFGS steps Proposed step size: 0.0000355326 New energy: -10089.8745317627 LBFGS step = 0.000035533 Function value and RMS = -10089.8745317627 0.0000300924 after 6275 LBFGS steps Proposed step size: 0.0000387972 New energy: -10089.8745318465 LBFGS step = 0.000038797 Function value and RMS = -10089.8745318465 0.0000229291 after 6276 LBFGS steps Proposed step size: 0.0000140018 New energy: -10089.8745317589 LBFGS step = 0.000014002 Function value and RMS = -10089.8745317589 0.0000167515 after 6277 LBFGS steps Proposed step size: 0.0000526319 New energy: -10089.8745318558 LBFGS step = 0.000052632 Function value and RMS = -10089.8745318558 0.0000177222 after 6278 LBFGS steps Proposed step size: 0.0000541948 New energy: -10089.8745318176 LBFGS step = 0.000054195 Function value and RMS = -10089.8745318176 0.0000301159 after 6279 LBFGS steps Proposed step size: 0.0000106251 New energy: -10089.8745318130 LBFGS step = 0.000010625 Function value and RMS = -10089.8745318130 0.0000186467 after 6280 LBFGS steps Proposed step size: 0.0000363356 New energy: -10089.8745318176 LBFGS step = 0.000036336 Function value and RMS = -10089.8745318176 0.0000150156 after 6281 LBFGS steps Proposed step size: 0.0000277206 New energy: -10089.8745318260 LBFGS step = 0.000027721 Function value and RMS = -10089.8745318260 0.0000164709 after 6282 LBFGS steps Proposed step size: 0.0000901118 New energy: -10089.8745317999 LBFGS step = 0.000090112 Function value and RMS = -10089.8745317999 0.0000669092 after 6283 LBFGS steps Proposed step size: 0.0000144029 New energy: -10089.8745317683 LBFGS step = 0.000014403 Function value and RMS = -10089.8745317683 0.0000162374 after 6284 LBFGS steps Proposed step size: 0.0000026614 New energy: -10089.8745317310 LBFGS step = 0.000002661 Function value and RMS = -10089.8745317310 0.0000126157 after 6285 LBFGS steps Proposed step size: 0.0000250955 New energy: -10089.8745318167 LBFGS step = 0.000025096 Function value and RMS = -10089.8745318167 0.0000163780 after 6286 LBFGS steps Proposed step size: 0.0000499881 New energy: -10089.8745317822 LBFGS step = 0.000049988 Function value and RMS = -10089.8745317822 0.0000272841 after 6287 LBFGS steps Proposed step size: 0.0000648957 New energy: -10089.8745317757 LBFGS step = 0.000064896 Function value and RMS = -10089.8745317757 0.0000203239 after 6288 LBFGS steps Proposed step size: 0.0000338983 New energy: -10089.8745317953 LBFGS step = 0.000033898 Function value and RMS = -10089.8745317953 0.0000176158 after 6289 LBFGS steps Proposed step size: 0.0000563686 New energy: -10089.8745317897 LBFGS step = 0.000056369 Function value and RMS = -10089.8745317897 0.0000196269 after 6290 LBFGS steps Proposed step size: 0.0000227239 New energy: -10089.8745318064 LBFGS step = 0.000022724 Function value and RMS = -10089.8745318064 0.0000210295 after 6291 LBFGS steps Proposed step size: 0.0000447817 New energy: -10089.8745318791 LBFGS step = 0.000044782 Function value and RMS = -10089.8745318791 0.0000201901 after 6292 LBFGS steps Proposed step size: 0.0000674046 New energy: -10089.8745318362 LBFGS step = 0.000067405 Function value and RMS = -10089.8745318362 0.0000362171 after 6293 LBFGS steps Proposed step size: 0.0000034118 New energy: -10089.8745318009 LBFGS step = 0.000003412 Function value and RMS = -10089.8745318009 0.0000179931 after 6294 LBFGS steps Proposed step size: 0.0000163295 New energy: -10089.8745317534 LBFGS step = 0.000016329 Function value and RMS = -10089.8745317534 0.0000156396 after 6295 LBFGS steps Proposed step size: 0.0000338801 New energy: -10089.8745318484 LBFGS step = 0.000033880 Function value and RMS = -10089.8745318484 0.0000186977 after 6296 LBFGS steps Proposed step size: 0.0000585717 New energy: -10089.8745318027 LBFGS step = 0.000058572 Function value and RMS = -10089.8745318027 0.0000283980 after 6297 LBFGS steps Proposed step size: 0.0000833220 New energy: -10089.8745318400 LBFGS step = 0.000083322 Function value and RMS = -10089.8745318400 0.0000218482 after 6298 LBFGS steps Proposed step size: 0.0000146565 New energy: -10089.8745317897 LBFGS step = 0.000014657 Function value and RMS = -10089.8745317897 0.0000148582 after 6299 LBFGS steps Proposed step size: 0.0000207445 New energy: -10089.8745318037 LBFGS step = 0.000020744 Function value and RMS = -10089.8745318037 0.0000195569 after 6300 LBFGS steps Proposed step size: 0.0000306595 New energy: -10089.8745318884 LBFGS step = 0.000030659 Function value and RMS = -10089.8745318884 0.0000244586 after 6301 LBFGS steps Proposed step size: 0.0000341283 New energy: -10089.8745318130 LBFGS step = 0.000034128 Function value and RMS = -10089.8745318130 0.0000184614 after 6302 LBFGS steps Proposed step size: 0.0000661525 New energy: -10089.8745318865 LBFGS step = 0.000066153 Function value and RMS = -10089.8745318865 0.0000284471 after 6303 LBFGS steps Proposed step size: 0.0000362701 New energy: -10089.8745318670 LBFGS step = 0.000036270 Function value and RMS = -10089.8745318670 0.0000199209 after 6304 LBFGS steps Proposed step size: 0.0000119133 New energy: -10089.8745318698 LBFGS step = 0.000011913 Function value and RMS = -10089.8745318698 0.0000175017 after 6305 LBFGS steps Proposed step size: 0.0000575532 New energy: -10089.8745318111 LBFGS step = 0.000057553 Function value and RMS = -10089.8745318111 0.0000303375 after 6306 LBFGS steps Proposed step size: 0.0000509934 New energy: -10089.8745318539 LBFGS step = 0.000050993 Function value and RMS = -10089.8745318539 0.0000283651 after 6307 LBFGS steps Proposed step size: 0.0000020714 New energy: -10089.8745318362 LBFGS step = 0.000002071 Function value and RMS = -10089.8745318362 0.0000175467 after 6308 LBFGS steps Proposed step size: 0.0000301425 New energy: -10089.8745317925 LBFGS step = 0.000030142 Function value and RMS = -10089.8745317925 0.0000141071 after 6309 LBFGS steps Proposed step size: 0.0000389325 New energy: -10089.8745317776 LBFGS step = 0.000038932 Function value and RMS = -10089.8745317776 0.0000183291 after 6310 LBFGS steps Proposed step size: 0.0000921557 New energy: -10089.8745318446 LBFGS step = 0.000092156 Function value and RMS = -10089.8745318446 0.0000479545 after 6311 LBFGS steps Proposed step size: 0.0000271728 New energy: -10089.8745318176 LBFGS step = 0.000027173 Function value and RMS = -10089.8745318176 0.0000172055 after 6312 LBFGS steps Proposed step size: 0.0000131996 New energy: -10089.8745317934 LBFGS step = 0.000013200 Function value and RMS = -10089.8745317934 0.0000146134 after 6313 LBFGS steps Proposed step size: 0.0000332453 New energy: -10089.8745318521 LBFGS step = 0.000033245 Function value and RMS = -10089.8745318521 0.0000193340 after 6314 LBFGS steps Proposed step size: 0.0000570066 New energy: -10089.8745318148 LBFGS step = 0.000057007 Function value and RMS = -10089.8745318148 0.0000287601 after 6315 LBFGS steps Proposed step size: 0.0000885565 New energy: -10089.8745318456 LBFGS step = 0.000088557 Function value and RMS = -10089.8745318456 0.0000257972 after 6316 LBFGS steps Proposed step size: 0.0000168285 New energy: -10089.8745319070 LBFGS step = 0.000016828 Function value and RMS = -10089.8745319070 0.0000156955 after 6317 LBFGS steps Proposed step size: 0.0000282260 New energy: -10089.8745318409 LBFGS step = 0.000028226 Function value and RMS = -10089.8745318409 0.0000198711 after 6318 LBFGS steps Proposed step size: 0.0000364293 New energy: -10089.8745317990 LBFGS step = 0.000036429 Function value and RMS = -10089.8745317990 0.0000257460 after 6319 LBFGS steps Proposed step size: 0.0000659069 New energy: -10089.8745318474 LBFGS step = 0.000065907 Function value and RMS = -10089.8745318474 0.0000194004 after 6320 LBFGS steps Proposed step size: 0.0000614894 New energy: -10089.8745318763 LBFGS step = 0.000061489 Function value and RMS = -10089.8745318763 0.0000260244 after 6321 LBFGS steps Proposed step size: 0.0000306537 New energy: -10089.8745318362 LBFGS step = 0.000030654 Function value and RMS = -10089.8745318362 0.0000172305 after 6322 LBFGS steps Proposed step size: 0.0000189052 New energy: -10089.8745319089 LBFGS step = 0.000018905 Function value and RMS = -10089.8745319089 0.0000171210 after 6323 LBFGS steps Proposed step size: 0.0000484473 New energy: -10089.8745318875 LBFGS step = 0.000048447 Function value and RMS = -10089.8745318875 0.0000270343 after 6324 LBFGS steps Proposed step size: 0.0000576329 New energy: -10089.8745319778 LBFGS step = 0.000057633 Function value and RMS = -10089.8745319778 0.0000234436 after 6325 LBFGS steps Proposed step size: 0.0000133878 New energy: -10089.8745318288 LBFGS step = 0.000013388 Function value and RMS = -10089.8745318288 0.0000154509 after 6326 LBFGS steps Proposed step size: 0.0000360103 New energy: -10089.8745318726 LBFGS step = 0.000036010 Function value and RMS = -10089.8745318726 0.0000166940 after 6327 LBFGS steps Proposed step size: 0.0000388368 New energy: -10089.8745318400 LBFGS step = 0.000038837 Function value and RMS = -10089.8745318400 0.0000226239 after 6328 LBFGS steps Proposed step size: 0.0000562093 New energy: -10089.8745318605 LBFGS step = 0.000056209 Function value and RMS = -10089.8745318605 0.0000177582 after 6329 LBFGS steps Proposed step size: 0.0000608028 New energy: -10089.8745318521 LBFGS step = 0.000060803 Function value and RMS = -10089.8745318521 0.0000345515 after 6330 LBFGS steps Proposed step size: 0.0000125940 New energy: -10089.8745318130 LBFGS step = 0.000012594 Function value and RMS = -10089.8745318130 0.0000162913 after 6331 LBFGS steps Proposed step size: 0.0000077451 New energy: -10089.8745318484 LBFGS step = 0.000007745 Function value and RMS = -10089.8745318484 0.0000148604 after 6332 LBFGS steps Proposed step size: 0.0000282189 New energy: -10089.8745319294 LBFGS step = 0.000028219 Function value and RMS = -10089.8745319294 0.0000179783 after 6333 LBFGS steps Proposed step size: 0.0000575149 New energy: -10089.8745318828 LBFGS step = 0.000057515 Function value and RMS = -10089.8745318828 0.0000320906 after 6334 LBFGS steps Proposed step size: 0.0000524413 New energy: -10089.8745318605 LBFGS step = 0.000052441 Function value and RMS = -10089.8745318605 0.0000175543 after 6335 LBFGS steps Proposed step size: 0.0000343262 New energy: -10089.8745318661 LBFGS step = 0.000034326 Function value and RMS = -10089.8745318661 0.0000143275 after 6336 LBFGS steps Proposed step size: 0.0000457070 New energy: -10089.8745318549 LBFGS step = 0.000045707 Function value and RMS = -10089.8745318549 0.0000221541 after 6337 LBFGS steps Proposed step size: 0.0000388244 New energy: -10089.8745318307 LBFGS step = 0.000038824 Function value and RMS = -10089.8745318307 0.0000224460 after 6338 LBFGS steps Proposed step size: 0.0000210501 New energy: -10089.8745319555 LBFGS step = 0.000021050 Function value and RMS = -10089.8745319555 0.0000174153 after 6339 LBFGS steps Proposed step size: 0.0000560138 New energy: -10089.8745318595 LBFGS step = 0.000056014 Function value and RMS = -10089.8745318595 0.0000268036 after 6340 LBFGS steps Proposed step size: 0.0000312761 New energy: -10089.8745318893 LBFGS step = 0.000031276 Function value and RMS = -10089.8745318893 0.0000240707 after 6341 LBFGS steps Proposed step size: 0.0000096023 New energy: -10089.8745319108 LBFGS step = 0.000009602 Function value and RMS = -10089.8745319108 0.0000178900 after 6342 LBFGS steps Proposed step size: 0.0000634405 New energy: -10089.8745319163 LBFGS step = 0.000063440 Function value and RMS = -10089.8745319163 0.0000186739 after 6343 LBFGS steps Proposed step size: 0.0000403746 New energy: -10089.8745318884 LBFGS step = 0.000040375 Function value and RMS = -10089.8745318884 0.0000238674 after 6344 LBFGS steps Proposed step size: 0.0000481931 New energy: -10089.8745318223 LBFGS step = 0.000048193 Function value and RMS = -10089.8745318223 0.0000202838 after 6345 LBFGS steps Proposed step size: 0.0000925604 New energy: -10089.8745318688 LBFGS step = 0.000092560 Function value and RMS = -10089.8745318688 0.0000524925 after 6346 LBFGS steps Proposed step size: 0.0000069638 New energy: -10089.8745318623 LBFGS step = 0.000006964 Function value and RMS = -10089.8745318623 0.0000163679 after 6347 LBFGS steps Proposed step size: 0.0000065995 New energy: -10089.8745319108 LBFGS step = 0.000006599 Function value and RMS = -10089.8745319108 0.0000140251 after 6348 LBFGS steps Proposed step size: 0.0000208103 New energy: -10089.8745319257 LBFGS step = 0.000020810 Function value and RMS = -10089.8745319257 0.0000174578 after 6349 LBFGS steps Proposed step size: 0.0000476418 New energy: -10089.8745319666 LBFGS step = 0.000047642 Function value and RMS = -10089.8745319666 0.0000279106 after 6350 LBFGS steps Proposed step size: 0.0000718509 New energy: -10089.8745319005 LBFGS step = 0.000071851 Function value and RMS = -10089.8745319005 0.0000191526 after 6351 LBFGS steps Proposed step size: 0.0000456270 New energy: -10089.8745318390 LBFGS step = 0.000045627 Function value and RMS = -10089.8745318390 0.0000156522 after 6352 LBFGS steps Proposed step size: 0.0000682612 New energy: -10089.8745319098 LBFGS step = 0.000068261 Function value and RMS = -10089.8745319098 0.0000206213 after 6353 LBFGS steps Proposed step size: 0.0000260980 New energy: -10089.8745318791 LBFGS step = 0.000026098 Function value and RMS = -10089.8745318791 0.0000221993 after 6354 LBFGS steps Proposed step size: 0.0000241328 New energy: -10089.8745318288 LBFGS step = 0.000024133 Function value and RMS = -10089.8745318288 0.0000185917 after 6355 LBFGS steps Proposed step size: 0.0000478621 New energy: -10089.8745319415 LBFGS step = 0.000047862 Function value and RMS = -10089.8745319415 0.0000296542 after 6356 LBFGS steps Proposed step size: 0.0000137101 New energy: -10089.8745319527 LBFGS step = 0.000013710 Function value and RMS = -10089.8745319527 0.0000179808 after 6357 LBFGS steps Proposed step size: 0.0000248285 New energy: -10089.8745319787 LBFGS step = 0.000024828 Function value and RMS = -10089.8745319787 0.0000179166 after 6358 LBFGS steps Proposed step size: 0.0000550222 New energy: -10089.8745319219 LBFGS step = 0.000055022 Function value and RMS = -10089.8745319219 0.0000201985 after 6359 LBFGS steps Proposed step size: 0.0000704940 New energy: -10089.8745318679 LBFGS step = 0.000070494 Function value and RMS = -10089.8745318679 0.0000419927 after 6360 LBFGS steps Proposed step size: 0.0000339660 New energy: -10089.8745318986 LBFGS step = 0.000033966 Function value and RMS = -10089.8745318986 0.0000194815 after 6361 LBFGS steps Proposed step size: 0.0000285070 New energy: -10089.8745319005 LBFGS step = 0.000028507 Function value and RMS = -10089.8745319005 0.0000152553 after 6362 LBFGS steps Proposed step size: 0.0000327434 New energy: -10089.8745318949 LBFGS step = 0.000032743 Function value and RMS = -10089.8745318949 0.0000189908 after 6363 LBFGS steps Proposed step size: 0.0000621039 New energy: -10089.8745318884 LBFGS step = 0.000062104 Function value and RMS = -10089.8745318884 0.0000288698 after 6364 LBFGS steps Proposed step size: 0.0000738287 New energy: -10089.8745319312 LBFGS step = 0.000073829 Function value and RMS = -10089.8745319312 0.0000194204 after 6365 LBFGS steps Proposed step size: 0.0000166451 New energy: -10089.8745319014 LBFGS step = 0.000016645 Function value and RMS = -10089.8745319014 0.0000143375 after 6366 LBFGS steps Proposed step size: 0.0000370872 New energy: -10089.8745319461 LBFGS step = 0.000037087 Function value and RMS = -10089.8745319461 0.0000221534 after 6367 LBFGS steps Proposed step size: 0.0000359846 New energy: -10089.8745319145 LBFGS step = 0.000035985 Function value and RMS = -10089.8745319145 0.0000279641 after 6368 LBFGS steps Proposed step size: 0.0000282827 New energy: -10089.8745319266 LBFGS step = 0.000028283 Function value and RMS = -10089.8745319266 0.0000199058 after 6369 LBFGS steps Proposed step size: 0.0000847821 New energy: -10089.8745320179 LBFGS step = 0.000084782 Function value and RMS = -10089.8745320179 0.0000193681 after 6370 LBFGS steps Proposed step size: 0.0000335112 New energy: -10089.8745319443 LBFGS step = 0.000033511 Function value and RMS = -10089.8745319443 0.0000241607 after 6371 LBFGS steps Proposed step size: 0.0000173698 New energy: -10089.8745319135 LBFGS step = 0.000017370 Function value and RMS = -10089.8745319135 0.0000197291 after 6372 LBFGS steps Proposed step size: 0.0000745652 New energy: -10089.8745318865 LBFGS step = 0.000074565 Function value and RMS = -10089.8745318865 0.0000274450 after 6373 LBFGS steps Proposed step size: 0.0000377569 New energy: -10089.8745319881 LBFGS step = 0.000037757 Function value and RMS = -10089.8745319881 0.0000311659 after 6374 LBFGS steps Proposed step size: 0.0000035493 New energy: -10089.8745319396 LBFGS step = 0.000003549 Function value and RMS = -10089.8745319396 0.0000183914 after 6375 LBFGS steps Proposed step size: 0.0000335793 New energy: -10089.8745319489 LBFGS step = 0.000033579 Function value and RMS = -10089.8745319489 0.0000141173 after 6376 LBFGS steps Proposed step size: 0.0000376801 New energy: -10089.8745318912 LBFGS step = 0.000037680 Function value and RMS = -10089.8745318912 0.0000179522 after 6377 LBFGS steps Proposed step size: 0.0000673393 New energy: -10089.8745319098 LBFGS step = 0.000067339 Function value and RMS = -10089.8745319098 0.0000234738 after 6378 LBFGS steps Proposed step size: 0.0001316424 New energy: -10089.8745319238 LBFGS step = 0.000131642 Function value and RMS = -10089.8745319238 0.0000605602 after 6379 LBFGS steps Proposed step size: 0.0000454169 New energy: -10089.8745319284 LBFGS step = 0.000045417 Function value and RMS = -10089.8745319284 0.0000141619 after 6380 LBFGS steps Proposed step size: 0.0000066588 New energy: -10089.8745319247 LBFGS step = 0.000006659 Function value and RMS = -10089.8745319247 0.0000127067 after 6381 LBFGS steps Proposed step size: 0.0000123166 New energy: -10089.8745319229 LBFGS step = 0.000012317 Function value and RMS = -10089.8745319229 0.0000171799 after 6382 LBFGS steps Proposed step size: 0.0000472146 New energy: -10089.8745318782 LBFGS step = 0.000047215 Function value and RMS = -10089.8745318782 0.0000282490 after 6383 LBFGS steps Proposed step size: 0.0000844911 New energy: -10089.8745319461 LBFGS step = 0.000084491 Function value and RMS = -10089.8745319461 0.0000229308 after 6384 LBFGS steps Proposed step size: 0.0000326532 New energy: -10089.8745319173 LBFGS step = 0.000032653 Function value and RMS = -10089.8745319173 0.0000146175 after 6385 LBFGS steps Proposed step size: 0.0000559972 New energy: -10089.8745319322 LBFGS step = 0.000055997 Function value and RMS = -10089.8745319322 0.0000192368 after 6386 LBFGS steps Proposed step size: 0.0000366891 New energy: -10089.8745318521 LBFGS step = 0.000036689 Function value and RMS = -10089.8745318521 0.0000249761 after 6387 LBFGS steps Proposed step size: 0.0000457197 New energy: -10089.8745319918 LBFGS step = 0.000045720 Function value and RMS = -10089.8745319918 0.0000197439 after 6388 LBFGS steps Proposed step size: 0.0000716016 New energy: -10089.8745319461 LBFGS step = 0.000071602 Function value and RMS = -10089.8745319461 0.0000398757 after 6389 LBFGS steps Proposed step size: 0.0000068870 New energy: -10089.8745319461 LBFGS step = 0.000006887 Function value and RMS = -10089.8745319461 0.0000169075 after 6390 LBFGS steps Proposed step size: 0.0000036954 New energy: -10089.8745319331 LBFGS step = 0.000003695 Function value and RMS = -10089.8745319331 0.0000160782 after 6391 LBFGS steps Proposed step size: 0.0000410035 New energy: -10089.8745319964 LBFGS step = 0.000041004 Function value and RMS = -10089.8745319964 0.0000194779 after 6392 LBFGS steps Proposed step size: 0.0000706480 New energy: -10089.8745319629 LBFGS step = 0.000070648 Function value and RMS = -10089.8745319629 0.0000423794 after 6393 LBFGS steps Proposed step size: 0.0000435726 New energy: -10089.8745319005 LBFGS step = 0.000043573 Function value and RMS = -10089.8745319005 0.0000191634 after 6394 LBFGS steps Proposed step size: 0.0000455001 New energy: -10089.8745319434 LBFGS step = 0.000045500 Function value and RMS = -10089.8745319434 0.0000147936 after 6395 LBFGS steps Proposed step size: 0.0000473608 New energy: -10089.8745319545 LBFGS step = 0.000047361 Function value and RMS = -10089.8745319545 0.0000194168 after 6396 LBFGS steps Proposed step size: 0.0000692891 New energy: -10089.8745319638 LBFGS step = 0.000069289 Function value and RMS = -10089.8745319638 0.0000271549 after 6397 LBFGS steps Proposed step size: 0.0001057674 New energy: -10089.8745319694 LBFGS step = 0.000105767 Function value and RMS = -10089.8745319694 0.0000333165 after 6398 LBFGS steps Proposed step size: 0.0000062124 New energy: -10089.8745319666 LBFGS step = 0.000006212 Function value and RMS = -10089.8745319666 0.0000156690 after 6399 LBFGS steps Proposed step size: 0.0000040853 New energy: -10089.8745319052 LBFGS step = 0.000004085 Function value and RMS = -10089.8745319052 0.0000174373 after 6400 LBFGS steps Proposed step size: 0.0000251270 New energy: -10089.8745319610 LBFGS step = 0.000025127 Function value and RMS = -10089.8745319610 0.0000206772 after 6401 LBFGS steps Proposed step size: 0.0000989697 New energy: -10089.8745319806 LBFGS step = 0.000098970 Function value and RMS = -10089.8745319806 0.0000476915 after 6402 LBFGS steps Proposed step size: 0.0000407236 New energy: -10089.8745319713 LBFGS step = 0.000040724 Function value and RMS = -10089.8745319713 0.0000171918 after 6403 LBFGS steps Proposed step size: 0.0000340317 New energy: -10089.8745319396 LBFGS step = 0.000034032 Function value and RMS = -10089.8745319396 0.0000150416 after 6404 LBFGS steps Proposed step size: 0.0000491097 New energy: -10089.8745320011 LBFGS step = 0.000049110 Function value and RMS = -10089.8745320011 0.0000184666 after 6405 LBFGS steps Proposed step size: 0.0000704989 New energy: -10089.8745319694 LBFGS step = 0.000070499 Function value and RMS = -10089.8745319694 0.0000323283 after 6406 LBFGS steps Proposed step size: 0.0000646001 New energy: -10089.8745319797 LBFGS step = 0.000064600 Function value and RMS = -10089.8745319797 0.0000187909 after 6407 LBFGS steps Proposed step size: 0.0000127516 New energy: -10089.8745319210 LBFGS step = 0.000012752 Function value and RMS = -10089.8745319210 0.0000148259 after 6408 LBFGS steps Proposed step size: 0.0000228962 New energy: -10089.8745318949 LBFGS step = 0.000022896 Function value and RMS = -10089.8745318949 0.0000255414 after 6409 LBFGS steps Proposed step size: 0.0000349221 New energy: -10089.8745319871 LBFGS step = 0.000034922 Function value and RMS = -10089.8745319871 0.0000265613 after 6410 LBFGS steps Proposed step size: 0.0000364293 New energy: -10089.8745319545 LBFGS step = 0.000036429 Function value and RMS = -10089.8745319545 0.0000206049 after 6411 LBFGS steps Proposed step size: 0.0001235349 New energy: -10089.8745319890 LBFGS step = 0.000123535 Function value and RMS = -10089.8745319890 0.0000299418 after 6412 LBFGS steps Proposed step size: 0.0000410088 New energy: -10089.8745320328 LBFGS step = 0.000041009 Function value and RMS = -10089.8745320328 0.0000243673 after 6413 LBFGS steps Proposed step size: 0.0000046517 New energy: -10089.8745320383 LBFGS step = 0.000004652 Function value and RMS = -10089.8745320383 0.0000197727 after 6414 LBFGS steps Proposed step size: 0.0000546992 New energy: -10089.8745319340 LBFGS step = 0.000054699 Function value and RMS = -10089.8745319340 0.0000253751 after 6415 LBFGS steps Proposed step size: 0.0000489276 New energy: -10089.8745319517 LBFGS step = 0.000048928 Function value and RMS = -10089.8745319517 0.0000351691 after 6416 LBFGS steps Proposed step size: 0.0000025391 New energy: -10089.8745319806 LBFGS step = 0.000002539 Function value and RMS = -10089.8745319806 0.0000196589 after 6417 LBFGS steps Proposed step size: 0.0000322512 New energy: -10089.8745320179 LBFGS step = 0.000032251 Function value and RMS = -10089.8745320179 0.0000145005 after 6418 LBFGS steps Proposed step size: 0.0000498262 New energy: -10089.8745319797 LBFGS step = 0.000049826 Function value and RMS = -10089.8745319797 0.0000204815 after 6419 LBFGS steps Proposed step size: 0.0000754318 New energy: -10089.8745319387 LBFGS step = 0.000075432 Function value and RMS = -10089.8745319387 0.0000214407 after 6420 LBFGS steps Proposed step size: 0.0001686546 New energy: -10089.8745320477 LBFGS step = 0.000168655 Function value and RMS = -10089.8745320477 0.0000944561 after 6421 LBFGS steps Proposed step size: 0.0000571425 New energy: -10089.8745319806 LBFGS step = 0.000057142 Function value and RMS = -10089.8745319806 0.0000151747 after 6422 LBFGS steps Proposed step size: 0.0000038320 New energy: -10089.8745319797 LBFGS step = 0.000003832 Function value and RMS = -10089.8745319797 0.0000122993 after 6423 LBFGS steps Proposed step size: 0.0000213320 New energy: -10089.8745319769 LBFGS step = 0.000021332 Function value and RMS = -10089.8745319769 0.0000172294 after 6424 LBFGS steps Proposed step size: 0.0000533487 New energy: -10089.8745320225 LBFGS step = 0.000053349 Function value and RMS = -10089.8745320225 0.0000367245 after 6425 LBFGS steps Proposed step size: 0.0000374734 New energy: -10089.8745320439 LBFGS step = 0.000037473 Function value and RMS = -10089.8745320439 0.0000197123 after 6426 LBFGS steps Proposed step size: 0.0000549875 New energy: -10089.8745320588 LBFGS step = 0.000054988 Function value and RMS = -10089.8745320588 0.0000143086 after 6427 LBFGS steps Proposed step size: 0.0000435447 New energy: -10089.8745319853 LBFGS step = 0.000043545 Function value and RMS = -10089.8745319853 0.0000170301 after 6428 LBFGS steps Proposed step size: 0.0000773979 New energy: -10089.8745320057 LBFGS step = 0.000077398 Function value and RMS = -10089.8745320057 0.0000353615 after 6429 LBFGS steps Proposed step size: 0.0000350032 New energy: -10089.8745319722 LBFGS step = 0.000035003 Function value and RMS = -10089.8745319722 0.0000184400 after 6430 LBFGS steps Proposed step size: 0.0000059799 New energy: -10089.8745320216 LBFGS step = 0.000005980 Function value and RMS = -10089.8745320216 0.0000156604 after 6431 LBFGS steps Proposed step size: 0.0000200480 New energy: -10089.8745320188 LBFGS step = 0.000020048 Function value and RMS = -10089.8745320188 0.0000184048 after 6432 LBFGS steps Proposed step size: 0.0000581843 New energy: -10089.8745319648 LBFGS step = 0.000058184 Function value and RMS = -10089.8745319648 0.0000338748 after 6433 LBFGS steps Proposed step size: 0.0000459355 New energy: -10089.8745319480 LBFGS step = 0.000045935 Function value and RMS = -10089.8745319480 0.0000199281 after 6434 LBFGS steps Proposed step size: 0.0000529425 New energy: -10089.8745319415 LBFGS step = 0.000052942 Function value and RMS = -10089.8745319415 0.0000162721 after 6435 LBFGS steps Proposed step size: 0.0000674236 New energy: -10089.8745319871 LBFGS step = 0.000067424 Function value and RMS = -10089.8745319871 0.0000228852 after 6436 LBFGS steps Proposed step size: 0.0000818561 New energy: -10089.8745320430 LBFGS step = 0.000081856 Function value and RMS = -10089.8745320430 0.0000285320 after 6437 LBFGS steps Proposed step size: 0.0000411783 New energy: -10089.8745319787 LBFGS step = 0.000041178 Function value and RMS = -10089.8745319787 0.0000206772 after 6438 LBFGS steps Proposed step size: 0.0000443556 New energy: -10089.8745319964 LBFGS step = 0.000044356 Function value and RMS = -10089.8745319964 0.0000211297 after 6439 LBFGS steps Proposed step size: 0.0000240329 New energy: -10089.8745320216 LBFGS step = 0.000024033 Function value and RMS = -10089.8745320216 0.0000237098 after 6440 LBFGS steps Proposed step size: 0.0000210343 New energy: -10089.8745320411 LBFGS step = 0.000021034 Function value and RMS = -10089.8745320411 0.0000205977 after 6441 LBFGS steps Proposed step size: 0.0001054915 New energy: -10089.8745319797 LBFGS step = 0.000105491 Function value and RMS = -10089.8745319797 0.0000383418 after 6442 LBFGS steps Proposed step size: 0.0000447249 New energy: -10089.8745320057 LBFGS step = 0.000044725 Function value and RMS = -10089.8745320057 0.0000222590 after 6443 LBFGS steps Proposed step size: 0.0000092388 New energy: -10089.8745320151 LBFGS step = 0.000009239 Function value and RMS = -10089.8745320151 0.0000175957 after 6444 LBFGS steps Proposed step size: 0.0000641252 New energy: -10089.8745319685 LBFGS step = 0.000064125 Function value and RMS = -10089.8745319685 0.0000182434 after 6445 LBFGS steps Proposed step size: 0.0000613347 New energy: -10089.8745320132 LBFGS step = 0.000061335 Function value and RMS = -10089.8745320132 0.0000419071 after 6446 LBFGS steps Proposed step size: 0.0000099895 New energy: -10089.8745319936 LBFGS step = 0.000009989 Function value and RMS = -10089.8745319936 0.0000209159 after 6447 LBFGS steps Proposed step size: 0.0000258331 New energy: -10089.8745319750 LBFGS step = 0.000025833 Function value and RMS = -10089.8745319750 0.0000154802 after 6448 LBFGS steps Proposed step size: 0.0000313113 New energy: -10089.8745319014 LBFGS step = 0.000031311 Function value and RMS = -10089.8745319014 0.0000198004 after 6449 LBFGS steps Proposed step size: 0.0000715453 New energy: -10089.8745320737 LBFGS step = 0.000071545 Function value and RMS = -10089.8745320737 0.0000226559 after 6450 LBFGS steps Proposed step size: 0.0001336930 New energy: -10089.8745319685 LBFGS step = 0.000133693 Function value and RMS = -10089.8745319685 0.0000917909 after 6451 LBFGS steps Proposed step size: 0.0000107170 New energy: -10089.8745319638 LBFGS step = 0.000010717 Function value and RMS = -10089.8745319638 0.0000207965 after 6452 LBFGS steps Proposed step size: 0.0000053849 New energy: -10089.8745320141 LBFGS step = 0.000005385 Function value and RMS = -10089.8745320141 0.0000133191 after 6453 LBFGS steps Proposed step size: 0.0000387728 New energy: -10089.8745320207 LBFGS step = 0.000038773 Function value and RMS = -10089.8745320207 0.0000173565 after 6454 LBFGS steps Proposed step size: 0.0000508362 New energy: -10089.8745320020 LBFGS step = 0.000050836 Function value and RMS = -10089.8745320020 0.0000198484 after 6455 LBFGS steps Proposed step size: 0.0001528195 New energy: -10089.8745319415 LBFGS step = 0.000152819 Function value and RMS = -10089.8745319415 0.0000762782 after 6456 LBFGS steps Proposed step size: 0.0000031468 New energy: -10089.8745320411 LBFGS step = 0.000003147 Function value and RMS = -10089.8745320411 0.0000173428 after 6457 LBFGS steps Proposed step size: 0.0000055953 New energy: -10089.8745320179 LBFGS step = 0.000005595 Function value and RMS = -10089.8745320179 0.0000137312 after 6458 LBFGS steps Proposed step size: 0.0000476237 New energy: -10089.8745320085 LBFGS step = 0.000047624 Function value and RMS = -10089.8745320085 0.0000197297 after 6459 LBFGS steps Proposed step size: 0.0000666936 New energy: -10089.8745320598 LBFGS step = 0.000066694 Function value and RMS = -10089.8745320598 0.0000424280 after 6460 LBFGS steps Proposed step size: 0.0000394010 New energy: -10089.8745320272 LBFGS step = 0.000039401 Function value and RMS = -10089.8745320272 0.0000201220 after 6461 LBFGS steps Proposed step size: 0.0000482531 New energy: -10089.8745320318 LBFGS step = 0.000048253 Function value and RMS = -10089.8745320318 0.0000156277 after 6462 LBFGS steps Proposed step size: 0.0000493039 New energy: -10089.8745320635 LBFGS step = 0.000049304 Function value and RMS = -10089.8745320635 0.0000191074 after 6463 LBFGS steps Proposed step size: 0.0000888280 New energy: -10089.8745320253 LBFGS step = 0.000088828 Function value and RMS = -10089.8745320253 0.0000413206 after 6464 LBFGS steps Proposed step size: 0.0000486460 New energy: -10089.8745320765 LBFGS step = 0.000048646 Function value and RMS = -10089.8745320765 0.0000188524 after 6465 LBFGS steps Proposed step size: 0.0000156827 New energy: -10089.8745320262 LBFGS step = 0.000015683 Function value and RMS = -10089.8745320262 0.0000154723 after 6466 LBFGS steps Proposed step size: 0.0000300961 New energy: -10089.8745320374 LBFGS step = 0.000030096 Function value and RMS = -10089.8745320374 0.0000189860 after 6467 LBFGS steps Proposed step size: 0.0000665848 New energy: -10089.8745319704 LBFGS step = 0.000066585 Function value and RMS = -10089.8745319704 0.0000474437 after 6468 LBFGS steps Proposed step size: 0.0000170352 New energy: -10089.8745319964 LBFGS step = 0.000017035 Function value and RMS = -10089.8745319964 0.0000199121 after 6469 LBFGS steps Proposed step size: 0.0000332189 New energy: -10089.8745320113 LBFGS step = 0.000033219 Function value and RMS = -10089.8745320113 0.0000153977 after 6470 LBFGS steps Proposed step size: 0.0000504626 New energy: -10089.8745320085 LBFGS step = 0.000050463 Function value and RMS = -10089.8745320085 0.0000197772 after 6471 LBFGS steps Proposed step size: 0.0000725357 New energy: -10089.8745320383 LBFGS step = 0.000072536 Function value and RMS = -10089.8745320383 0.0000216174 after 6472 LBFGS steps Proposed step size: 0.0001780503 New energy: -10089.8745319750 LBFGS step = 0.000178050 Function value and RMS = -10089.8745319750 0.0001097853 after 6473 LBFGS steps Proposed step size: 0.0000440716 New energy: -10089.8745320672 LBFGS step = 0.000044072 Function value and RMS = -10089.8745320672 0.0000174211 after 6474 LBFGS steps Proposed step size: 0.0000013258 New energy: -10089.8745320439 LBFGS step = 0.000001326 Function value and RMS = -10089.8745320439 0.0000132143 after 6475 LBFGS steps Proposed step size: 0.0000357971 New energy: -10089.8745320467 LBFGS step = 0.000035797 Function value and RMS = -10089.8745320467 0.0000162382 after 6476 LBFGS steps Proposed step size: 0.0000532556 New energy: -10089.8745320654 LBFGS step = 0.000053256 Function value and RMS = -10089.8745320654 0.0000269901 after 6477 LBFGS steps Proposed step size: 0.0000871068 New energy: -10089.8745320626 LBFGS step = 0.000087107 Function value and RMS = -10089.8745320626 0.0000181416 after 6478 LBFGS steps Proposed step size: 0.0000409134 New energy: -10089.8745319955 LBFGS step = 0.000040913 Function value and RMS = -10089.8745319955 0.0000147175 after 6479 LBFGS steps Proposed step size: 0.0000682064 New energy: -10089.8745320486 LBFGS step = 0.000068206 Function value and RMS = -10089.8745320486 0.0000295238 after 6480 LBFGS steps Proposed step size: 0.0000388978 New energy: -10089.8745320784 LBFGS step = 0.000038898 Function value and RMS = -10089.8745320784 0.0000219240 after 6481 LBFGS steps Proposed step size: 0.0000135497 New energy: -10089.8745320290 LBFGS step = 0.000013550 Function value and RMS = -10089.8745320290 0.0000174932 after 6482 LBFGS steps Proposed step size: 0.0000590138 New energy: -10089.8745320756 LBFGS step = 0.000059014 Function value and RMS = -10089.8745320756 0.0000234486 after 6483 LBFGS steps Proposed step size: 0.0000531354 New energy: -10089.8745320681 LBFGS step = 0.000053135 Function value and RMS = -10089.8745320681 0.0000306740 after 6484 LBFGS steps Proposed step size: 0.0000110965 New energy: -10089.8745320803 LBFGS step = 0.000011096 Function value and RMS = -10089.8745320803 0.0000197058 after 6485 LBFGS steps Proposed step size: 0.0000599351 New energy: -10089.8745320411 LBFGS step = 0.000059935 Function value and RMS = -10089.8745320411 0.0000150868 after 6486 LBFGS steps Proposed step size: 0.0000333188 New energy: -10089.8745320439 LBFGS step = 0.000033319 Function value and RMS = -10089.8745320439 0.0000166921 after 6487 LBFGS steps Proposed step size: 0.0001257663 New energy: -10089.8745320532 LBFGS step = 0.000125766 Function value and RMS = -10089.8745320532 0.0000632513 after 6488 LBFGS steps Proposed step size: 0.0000260274 New energy: -10089.8745320616 LBFGS step = 0.000026027 Function value and RMS = -10089.8745320616 0.0000168263 after 6489 LBFGS steps Proposed step size: 0.0000015684 New energy: -10089.8745320207 LBFGS step = 0.000001568 Function value and RMS = -10089.8745320207 0.0000130431 after 6490 LBFGS steps Proposed step size: 0.0000284737 New energy: -10089.8745321026 LBFGS step = 0.000028474 Function value and RMS = -10089.8745321026 0.0000160870 after 6491 LBFGS steps Proposed step size: 0.0000590567 New energy: -10089.8745319815 LBFGS step = 0.000059057 Function value and RMS = -10089.8745319815 0.0000237867 after 6492 LBFGS steps Proposed step size: 0.0001116971 New energy: -10089.8745321548 LBFGS step = 0.000111697 Function value and RMS = -10089.8745321548 0.0000272881 after 6493 LBFGS steps Proposed step size: 0.0000135680 New energy: -10089.8745320551 LBFGS step = 0.000013568 Function value and RMS = -10089.8745320551 0.0000139798 after 6494 LBFGS steps Proposed step size: 0.0000198841 New energy: -10089.8745320812 LBFGS step = 0.000019884 Function value and RMS = -10089.8745320812 0.0000166648 after 6495 LBFGS steps Proposed step size: 0.0000369015 New energy: -10089.8745320030 LBFGS step = 0.000036902 Function value and RMS = -10089.8745320030 0.0000214274 after 6496 LBFGS steps Proposed step size: 0.0000966174 New energy: -10089.8745320868 LBFGS step = 0.000096617 Function value and RMS = -10089.8745320868 0.0000416114 after 6497 LBFGS steps Proposed step size: 0.0000218243 New energy: -10089.8745320570 LBFGS step = 0.000021824 Function value and RMS = -10089.8745320570 0.0000161106 after 6498 LBFGS steps Proposed step size: 0.0000184037 New energy: -10089.8745320980 LBFGS step = 0.000018404 Function value and RMS = -10089.8745320980 0.0000147604 after 6499 LBFGS steps Proposed step size: 0.0000349581 New energy: -10089.8745320570 LBFGS step = 0.000034958 Function value and RMS = -10089.8745320570 0.0000179142 after 6500 LBFGS steps Proposed step size: 0.0000742141 New energy: -10089.8745320924 LBFGS step = 0.000074214 Function value and RMS = -10089.8745320924 0.0000317927 after 6501 LBFGS steps Proposed step size: 0.0000698213 New energy: -10089.8745321184 LBFGS step = 0.000069821 Function value and RMS = -10089.8745321184 0.0000184481 after 6502 LBFGS steps Proposed step size: 0.0000225271 New energy: -10089.8745320113 LBFGS step = 0.000022527 Function value and RMS = -10089.8745320113 0.0000144356 after 6503 LBFGS steps Proposed step size: 0.0000419523 New energy: -10089.8745320896 LBFGS step = 0.000041952 Function value and RMS = -10089.8745320896 0.0000233820 after 6504 LBFGS steps Proposed step size: 0.0000441413 New energy: -10089.8745320421 LBFGS step = 0.000044141 Function value and RMS = -10089.8745320421 0.0000287465 after 6505 LBFGS steps Proposed step size: 0.0000203596 New energy: -10089.8745321352 LBFGS step = 0.000020360 Function value and RMS = -10089.8745321352 0.0000194076 after 6506 LBFGS steps Proposed step size: 0.0000670041 New energy: -10089.8745320793 LBFGS step = 0.000067004 Function value and RMS = -10089.8745320793 0.0000163347 after 6507 LBFGS steps Proposed step size: 0.0000352077 New energy: -10089.8745321305 LBFGS step = 0.000035208 Function value and RMS = -10089.8745321305 0.0000195822 after 6508 LBFGS steps Proposed step size: 0.0000812922 New energy: -10089.8745321380 LBFGS step = 0.000081292 Function value and RMS = -10089.8745321380 0.0000182067 after 6509 LBFGS steps Proposed step size: 0.0000862916 New energy: -10089.8745321166 LBFGS step = 0.000086292 Function value and RMS = -10089.8745321166 0.0000584256 after 6510 LBFGS steps Proposed step size: 0.0000137093 New energy: -10089.8745320812 LBFGS step = 0.000013709 Function value and RMS = -10089.8745320812 0.0000179819 after 6511 LBFGS steps Proposed step size: 0.0000016335 New energy: -10089.8745321240 LBFGS step = 0.000001633 Function value and RMS = -10089.8745321240 0.0000121479 after 6512 LBFGS steps Proposed step size: 0.0000229538 New energy: -10089.8745320272 LBFGS step = 0.000022954 Function value and RMS = -10089.8745320272 0.0000163568 after 6513 LBFGS steps Proposed step size: 0.0000489266 New energy: -10089.8745321352 LBFGS step = 0.000048927 Function value and RMS = -10089.8745321352 0.0000183434 after 6514 LBFGS steps Proposed step size: 0.0001223154 New energy: -10089.8745321129 LBFGS step = 0.000122315 Function value and RMS = -10089.8745321129 0.0000781655 after 6515 LBFGS steps Proposed step size: 0.0000038051 New energy: -10089.8745321520 LBFGS step = 0.000003805 Function value and RMS = -10089.8745321520 0.0000178045 after 6516 LBFGS steps Proposed step size: 0.0000125637 New energy: -10089.8745320765 LBFGS step = 0.000012564 Function value and RMS = -10089.8745320765 0.0000121980 after 6517 LBFGS steps Proposed step size: 0.0000480716 New energy: -10089.8745320542 LBFGS step = 0.000048072 Function value and RMS = -10089.8745320542 0.0000164746 after 6518 LBFGS steps Proposed step size: 0.0000521202 New energy: -10089.8745320961 LBFGS step = 0.000052120 Function value and RMS = -10089.8745320961 0.0000195951 after 6519 LBFGS steps Proposed step size: 0.0001543391 New energy: -10089.8745320356 LBFGS step = 0.000154339 Function value and RMS = -10089.8745320356 0.0000630960 after 6520 LBFGS steps Proposed step size: 0.0000349091 New energy: -10089.8745321073 LBFGS step = 0.000034909 Function value and RMS = -10089.8745321073 0.0000146828 after 6521 LBFGS steps Proposed step size: 0.0000046827 New energy: -10089.8745321203 LBFGS step = 0.000004683 Function value and RMS = -10089.8745321203 0.0000133080 after 6522 LBFGS steps Proposed step size: 0.0000270840 New energy: -10089.8745321073 LBFGS step = 0.000027084 Function value and RMS = -10089.8745321073 0.0000174913 after 6523 LBFGS steps Proposed step size: 0.0000678057 New energy: -10089.8745320654 LBFGS step = 0.000067806 Function value and RMS = -10089.8745320654 0.0000453483 after 6524 LBFGS steps Proposed step size: 0.0000413831 New energy: -10089.8745320803 LBFGS step = 0.000041383 Function value and RMS = -10089.8745320803 0.0000186087 after 6525 LBFGS steps Proposed step size: 0.0000441814 New energy: -10089.8745320505 LBFGS step = 0.000044181 Function value and RMS = -10089.8745320505 0.0000138834 after 6526 LBFGS steps Proposed step size: 0.0000523974 New energy: -10089.8745320458 LBFGS step = 0.000052397 Function value and RMS = -10089.8745320458 0.0000170947 after 6527 LBFGS steps Proposed step size: 0.0000670744 New energy: -10089.8745321110 LBFGS step = 0.000067074 Function value and RMS = -10089.8745321110 0.0000216231 after 6528 LBFGS steps Proposed step size: 0.0001282583 New energy: -10089.8745321119 LBFGS step = 0.000128258 Function value and RMS = -10089.8745321119 0.0000500799 after 6529 LBFGS steps Proposed step size: 0.0000317366 New energy: -10089.8745321175 LBFGS step = 0.000031737 Function value and RMS = -10089.8745321175 0.0000150127 after 6530 LBFGS steps Proposed step size: 0.0000138431 New energy: -10089.8745320961 LBFGS step = 0.000013843 Function value and RMS = -10089.8745320961 0.0000139223 after 6531 LBFGS steps Proposed step size: 0.0000108477 New energy: -10089.8745321985 LBFGS step = 0.000010848 Function value and RMS = -10089.8745321985 0.0000183857 after 6532 LBFGS steps Proposed step size: 0.0000590795 New energy: -10089.8745321389 LBFGS step = 0.000059080 Function value and RMS = -10089.8745321389 0.0000324552 after 6533 LBFGS steps Proposed step size: 0.0000776164 New energy: -10089.8745321184 LBFGS step = 0.000077616 Function value and RMS = -10089.8745321184 0.0000187857 after 6534 LBFGS steps Proposed step size: 0.0000532546 New energy: -10089.8745320896 LBFGS step = 0.000053255 Function value and RMS = -10089.8745320896 0.0000141704 after 6535 LBFGS steps Proposed step size: 0.0000852994 New energy: -10089.8745321166 LBFGS step = 0.000085299 Function value and RMS = -10089.8745321166 0.0000223036 after 6536 LBFGS steps Proposed step size: 0.0000506994 New energy: -10089.8745321240 LBFGS step = 0.000050699 Function value and RMS = -10089.8745321240 0.0000266308 after 6537 LBFGS steps Proposed step size: 0.0000108269 New energy: -10089.8745321231 LBFGS step = 0.000010827 Function value and RMS = -10089.8745321231 0.0000193347 after 6538 LBFGS steps Proposed step size: 0.0000224813 New energy: -10089.8745320914 LBFGS step = 0.000022481 Function value and RMS = -10089.8745320914 0.0000208761 after 6539 LBFGS steps Proposed step size: 0.0000210994 New energy: -10089.8745321156 LBFGS step = 0.000021099 Function value and RMS = -10089.8745321156 0.0000262280 after 6540 LBFGS steps Proposed step size: 0.0000164305 New energy: -10089.8745321864 LBFGS step = 0.000016430 Function value and RMS = -10089.8745321864 0.0000197560 after 6541 LBFGS steps Proposed step size: 0.0000970758 New energy: -10089.8745321352 LBFGS step = 0.000097076 Function value and RMS = -10089.8745321352 0.0000154914 after 6542 LBFGS steps Proposed step size: 0.0000369135 New energy: -10089.8745320952 LBFGS step = 0.000036914 Function value and RMS = -10089.8745320952 0.0000214844 after 6543 LBFGS steps Proposed step size: 0.0000359488 New energy: -10089.8745321538 LBFGS step = 0.000035949 Function value and RMS = -10089.8745321538 0.0000188970 after 6544 LBFGS steps Proposed step size: 0.0001084771 New energy: -10089.8745322237 LBFGS step = 0.000108477 Function value and RMS = -10089.8745322237 0.0000494924 after 6545 LBFGS steps Proposed step size: 0.0000073173 New energy: -10089.8745320151 LBFGS step = 0.000007317 Function value and RMS = -10089.8745320151 0.0000146324 after 6546 LBFGS steps Proposed step size: 0.0000124083 New energy: -10089.8745320896 LBFGS step = 0.000012408 Function value and RMS = -10089.8745320896 0.0000124443 after 6547 LBFGS steps Proposed step size: 0.0000258886 New energy: -10089.8745321352 LBFGS step = 0.000025889 Function value and RMS = -10089.8745321352 0.0000199118 after 6548 LBFGS steps Proposed step size: 0.0000684620 New energy: -10089.8745321315 LBFGS step = 0.000068462 Function value and RMS = -10089.8745321315 0.0000427773 after 6549 LBFGS steps Proposed step size: 0.0000075072 New energy: -10089.8745321715 LBFGS step = 0.000007507 Function value and RMS = -10089.8745321715 0.0000149191 after 6550 LBFGS steps Proposed step size: 0.0000255921 New energy: -10089.8745321510 LBFGS step = 0.000025592 Function value and RMS = -10089.8745321510 0.0000115149 after 6551 LBFGS steps Proposed step size: 0.0000469172 New energy: -10089.8745321175 LBFGS step = 0.000046917 Function value and RMS = -10089.8745321175 0.0000156797 after 6552 LBFGS steps Proposed step size: 0.0000447592 New energy: -10089.8745321194 LBFGS step = 0.000044759 Function value and RMS = -10089.8745321194 0.0000185750 after 6553 LBFGS steps Proposed step size: 0.0001215077 New energy: -10089.8745321529 LBFGS step = 0.000121508 Function value and RMS = -10089.8745321529 0.0000706406 after 6554 LBFGS steps Proposed step size: 0.0000426052 New energy: -10089.8745321268 LBFGS step = 0.000042605 Function value and RMS = -10089.8745321268 0.0000147807 after 6555 LBFGS steps Proposed step size: 0.0000080103 New energy: -10089.8745321669 LBFGS step = 0.000008010 Function value and RMS = -10089.8745321669 0.0000119936 after 6556 LBFGS steps Proposed step size: 0.0000183889 New energy: -10089.8745320924 LBFGS step = 0.000018389 Function value and RMS = -10089.8745320924 0.0000163467 after 6557 LBFGS steps Proposed step size: 0.0000472290 New energy: -10089.8745321445 LBFGS step = 0.000047229 Function value and RMS = -10089.8745321445 0.0000238055 after 6558 LBFGS steps Proposed step size: 0.0001115898 New energy: -10089.8745321650 LBFGS step = 0.000111590 Function value and RMS = -10089.8745321650 0.0000244683 after 6559 LBFGS steps Proposed step size: 0.0000314869 New energy: -10089.8745321641 LBFGS step = 0.000031487 Function value and RMS = -10089.8745321641 0.0000145024 after 6560 LBFGS steps Proposed step size: 0.0000384024 New energy: -10089.8745320914 LBFGS step = 0.000038402 Function value and RMS = -10089.8745320914 0.0000173375 after 6561 LBFGS steps Proposed step size: 0.0000326041 New energy: -10089.8745320942 LBFGS step = 0.000032604 Function value and RMS = -10089.8745320942 0.0000221229 after 6562 LBFGS steps Proposed step size: 0.0000500260 New energy: -10089.8745321874 LBFGS step = 0.000050026 Function value and RMS = -10089.8745321874 0.0000185924 after 6563 LBFGS steps Proposed step size: 0.0000316131 New energy: -10089.8745321874 LBFGS step = 0.000031613 Function value and RMS = -10089.8745321874 0.0000192978 after 6564 LBFGS steps Proposed step size: 0.0000362522 New energy: -10089.8745321203 LBFGS step = 0.000036252 Function value and RMS = -10089.8745321203 0.0000195629 after 6565 LBFGS steps Proposed step size: 0.0000245783 New energy: -10089.8745320914 LBFGS step = 0.000024578 Function value and RMS = -10089.8745320914 0.0000189209 after 6566 LBFGS steps Proposed step size: 0.0000566260 New energy: -10089.8745321203 LBFGS step = 0.000056626 Function value and RMS = -10089.8745321203 0.0000241399 after 6567 LBFGS steps Proposed step size: 0.0000477417 New energy: -10089.8745321110 LBFGS step = 0.000047742 Function value and RMS = -10089.8745321110 0.0000189199 after 6568 LBFGS steps Proposed step size: 0.0000160099 New energy: -10089.8745321603 LBFGS step = 0.000016010 Function value and RMS = -10089.8745321603 0.0000170663 after 6569 LBFGS steps Proposed step size: 0.0000539384 New energy: -10089.8745321743 LBFGS step = 0.000053938 Function value and RMS = -10089.8745321743 0.0000284592 after 6570 LBFGS steps Proposed step size: 0.0000472329 New energy: -10089.8745321417 LBFGS step = 0.000047233 Function value and RMS = -10089.8745321417 0.0000275997 after 6571 LBFGS steps Proposed step size: 0.0000046255 New energy: -10089.8745321063 LBFGS step = 0.000004626 Function value and RMS = -10089.8745321063 0.0000173704 after 6572 LBFGS steps Proposed step size: 0.0000311389 New energy: -10089.8745321361 LBFGS step = 0.000031139 Function value and RMS = -10089.8745321361 0.0000163783 after 6573 LBFGS steps Proposed step size: 0.0000357088 New energy: -10089.8745321250 LBFGS step = 0.000035709 Function value and RMS = -10089.8745321250 0.0000200942 after 6574 LBFGS steps Proposed step size: 0.0000976244 New energy: -10089.8745321184 LBFGS step = 0.000097624 Function value and RMS = -10089.8745321184 0.0000282297 after 6575 LBFGS steps Proposed step size: 0.0000398865 New energy: -10089.8745321408 LBFGS step = 0.000039886 Function value and RMS = -10089.8745321408 0.0000224926 after 6576 LBFGS steps Proposed step size: 0.0000111927 New energy: -10089.8745321641 LBFGS step = 0.000011193 Function value and RMS = -10089.8745321641 0.0000182105 after 6577 LBFGS steps Proposed step size: 0.0000284553 New energy: -10089.8745321287 LBFGS step = 0.000028455 Function value and RMS = -10089.8745321287 0.0000192906 after 6578 LBFGS steps Proposed step size: 0.0000549372 New energy: -10089.8745322144 LBFGS step = 0.000054937 Function value and RMS = -10089.8745322144 0.0000316029 after 6579 LBFGS steps Proposed step size: 0.0000425983 New energy: -10089.8745321371 LBFGS step = 0.000042598 Function value and RMS = -10089.8745321371 0.0000199749 after 6580 LBFGS steps Proposed step size: 0.0000522940 New energy: -10089.8745321175 LBFGS step = 0.000052294 Function value and RMS = -10089.8745321175 0.0000165203 after 6581 LBFGS steps Proposed step size: 0.0000425159 New energy: -10089.8745321939 LBFGS step = 0.000042516 Function value and RMS = -10089.8745321939 0.0000209198 after 6582 LBFGS steps Proposed step size: 0.0000676762 New energy: -10089.8745321697 LBFGS step = 0.000067676 Function value and RMS = -10089.8745321697 0.0000231310 after 6583 LBFGS steps Proposed step size: 0.0000437717 New energy: -10089.8745321585 LBFGS step = 0.000043772 Function value and RMS = -10089.8745321585 0.0000205335 after 6584 LBFGS steps Proposed step size: 0.0000364446 New energy: -10089.8745321967 LBFGS step = 0.000036445 Function value and RMS = -10089.8745321967 0.0000193655 after 6585 LBFGS steps Proposed step size: 0.0000284962 New energy: -10089.8745321855 LBFGS step = 0.000028496 Function value and RMS = -10089.8745321855 0.0000202185 after 6586 LBFGS steps Proposed step size: 0.0000391238 New energy: -10089.8745322330 LBFGS step = 0.000039124 Function value and RMS = -10089.8745322330 0.0000203323 after 6587 LBFGS steps Proposed step size: 0.0000766319 New energy: -10089.8745321948 LBFGS step = 0.000076632 Function value and RMS = -10089.8745321948 0.0000255996 after 6588 LBFGS steps Proposed step size: 0.0000475096 New energy: -10089.8745322106 LBFGS step = 0.000047510 Function value and RMS = -10089.8745322106 0.0000177594 after 6589 LBFGS steps Proposed step size: 0.0000452520 New energy: -10089.8745322321 LBFGS step = 0.000045252 Function value and RMS = -10089.8745322321 0.0000186714 after 6590 LBFGS steps Proposed step size: 0.0000509833 New energy: -10089.8745321576 LBFGS step = 0.000050983 Function value and RMS = -10089.8745321576 0.0000257917 after 6591 LBFGS steps Proposed step size: 0.0000490538 New energy: -10089.8745322013 LBFGS step = 0.000049054 Function value and RMS = -10089.8745322013 0.0000195461 after 6592 LBFGS steps Proposed step size: 0.0000388289 New energy: -10089.8745321557 LBFGS step = 0.000038829 Function value and RMS = -10089.8745321557 0.0000185604 after 6593 LBFGS steps Proposed step size: 0.0000467342 New energy: -10089.8745321501 LBFGS step = 0.000046734 Function value and RMS = -10089.8745321501 0.0000242503 after 6594 LBFGS steps Proposed step size: 0.0000464654 New energy: -10089.8745321613 LBFGS step = 0.000046465 Function value and RMS = -10089.8745321613 0.0000214491 after 6595 LBFGS steps Proposed step size: 0.0000518599 New energy: -10089.8745322088 LBFGS step = 0.000051860 Function value and RMS = -10089.8745322088 0.0000183965 after 6596 LBFGS steps Proposed step size: 0.0000617007 New energy: -10089.8745322581 LBFGS step = 0.000061701 Function value and RMS = -10089.8745322581 0.0000217402 after 6597 LBFGS steps Proposed step size: 0.0000574588 New energy: -10089.8745321454 LBFGS step = 0.000057459 Function value and RMS = -10089.8745321454 0.0000240329 after 6598 LBFGS steps Proposed step size: 0.0000428451 New energy: -10089.8745322246 LBFGS step = 0.000042845 Function value and RMS = -10089.8745322246 0.0000184111 after 6599 LBFGS steps Proposed step size: 0.0000355790 New energy: -10089.8745322004 LBFGS step = 0.000035579 Function value and RMS = -10089.8745322004 0.0000173076 after 6600 LBFGS steps Proposed step size: 0.0000511517 New energy: -10089.8745322032 LBFGS step = 0.000051152 Function value and RMS = -10089.8745322032 0.0000295377 after 6601 LBFGS steps Proposed step size: 0.0000332188 New energy: -10089.8745321883 LBFGS step = 0.000033219 Function value and RMS = -10089.8745321883 0.0000192537 after 6602 LBFGS steps Proposed step size: 0.0000503250 New energy: -10089.8745322460 LBFGS step = 0.000050325 Function value and RMS = -10089.8745322460 0.0000178897 after 6603 LBFGS steps Proposed step size: 0.0000663884 New energy: -10089.8745322181 LBFGS step = 0.000066388 Function value and RMS = -10089.8745322181 0.0000255964 after 6604 LBFGS steps Proposed step size: 0.0000797064 New energy: -10089.8745322088 LBFGS step = 0.000079706 Function value and RMS = -10089.8745322088 0.0000229052 after 6605 LBFGS steps Proposed step size: 0.0000266444 New energy: -10089.8745322544 LBFGS step = 0.000026644 Function value and RMS = -10089.8745322544 0.0000164502 after 6606 LBFGS steps Proposed step size: 0.0000439971 New energy: -10089.8745321287 LBFGS step = 0.000043997 Function value and RMS = -10089.8745321287 0.0000194279 after 6607 LBFGS steps Proposed step size: 0.0000360661 New energy: -10089.8745321864 LBFGS step = 0.000036066 Function value and RMS = -10089.8745321864 0.0000245708 after 6608 LBFGS steps Proposed step size: 0.0000349796 New energy: -10089.8745321864 LBFGS step = 0.000034980 Function value and RMS = -10089.8745321864 0.0000201406 after 6609 LBFGS steps Proposed step size: 0.0000967555 New energy: -10089.8745321734 LBFGS step = 0.000096755 Function value and RMS = -10089.8745321734 0.0000318854 after 6610 LBFGS steps Proposed step size: 0.0000336571 New energy: -10089.8745322330 LBFGS step = 0.000033657 Function value and RMS = -10089.8745322330 0.0000205994 after 6611 LBFGS steps Proposed step size: 0.0000096004 New energy: -10089.8745322553 LBFGS step = 0.000009600 Function value and RMS = -10089.8745322553 0.0000172161 after 6612 LBFGS steps Proposed step size: 0.0000604917 New energy: -10089.8745321641 LBFGS step = 0.000060492 Function value and RMS = -10089.8745321641 0.0000236163 after 6613 LBFGS steps Proposed step size: 0.0000611130 New energy: -10089.8745322376 LBFGS step = 0.000061113 Function value and RMS = -10089.8745322376 0.0000329807 after 6614 LBFGS steps Proposed step size: 0.0000093665 New energy: -10089.8745321855 LBFGS step = 0.000009367 Function value and RMS = -10089.8745321855 0.0000195904 after 6615 LBFGS steps Proposed step size: 0.0000440382 New energy: -10089.8745322311 LBFGS step = 0.000044038 Function value and RMS = -10089.8745322311 0.0000151711 after 6616 LBFGS steps Proposed step size: 0.0000385248 New energy: -10089.8745321771 LBFGS step = 0.000038525 Function value and RMS = -10089.8745321771 0.0000182090 after 6617 LBFGS steps Proposed step size: 0.0000958075 New energy: -10089.8745322730 LBFGS step = 0.000095808 Function value and RMS = -10089.8745322730 0.0000360990 after 6618 LBFGS steps Proposed step size: 0.0001028903 New energy: -10089.8745321855 LBFGS step = 0.000102890 Function value and RMS = -10089.8745321855 0.0000218410 after 6619 LBFGS steps Proposed step size: 0.0000036112 New energy: -10089.8745321669 LBFGS step = 0.000003611 Function value and RMS = -10089.8745321669 0.0000146599 after 6620 LBFGS steps Proposed step size: 0.0000192271 New energy: -10089.8745321753 LBFGS step = 0.000019227 Function value and RMS = -10089.8745321753 0.0000197608 after 6621 LBFGS steps Proposed step size: 0.0000584600 New energy: -10089.8745321967 LBFGS step = 0.000058460 Function value and RMS = -10089.8745321967 0.0000343643 after 6622 LBFGS steps Proposed step size: 0.0000430803 New energy: -10089.8745322702 LBFGS step = 0.000043080 Function value and RMS = -10089.8745322702 0.0000223173 after 6623 LBFGS steps Proposed step size: 0.0001028312 New energy: -10089.8745321892 LBFGS step = 0.000102831 Function value and RMS = -10089.8745321892 0.0000165727 after 6624 LBFGS steps Proposed step size: 0.0000572452 New energy: -10089.8745321920 LBFGS step = 0.000057245 Function value and RMS = -10089.8745321920 0.0000217442 after 6625 LBFGS steps Proposed step size: 0.0000883587 New energy: -10089.8745321706 LBFGS step = 0.000088359 Function value and RMS = -10089.8745321706 0.0000208735 after 6626 LBFGS steps Proposed step size: 0.0000945148 New energy: -10089.8745321948 LBFGS step = 0.000094515 Function value and RMS = -10089.8745321948 0.0000370684 after 6627 LBFGS steps Proposed step size: 0.0000293481 New energy: -10089.8745322125 LBFGS step = 0.000029348 Function value and RMS = -10089.8745322125 0.0000182336 after 6628 LBFGS steps Proposed step size: 0.0000030116 New energy: -10089.8745322516 LBFGS step = 0.000003012 Function value and RMS = -10089.8745322516 0.0000171360 after 6629 LBFGS steps Proposed step size: 0.0000362827 New energy: -10089.8745321967 LBFGS step = 0.000036283 Function value and RMS = -10089.8745321967 0.0000235086 after 6630 LBFGS steps Proposed step size: 0.0001121649 New energy: -10089.8745322749 LBFGS step = 0.000112165 Function value and RMS = -10089.8745322749 0.0000410231 after 6631 LBFGS steps Proposed step size: 0.0000427585 New energy: -10089.8745322442 LBFGS step = 0.000042759 Function value and RMS = -10089.8745322442 0.0000191713 after 6632 LBFGS steps Proposed step size: 0.0000673406 New energy: -10089.8745322619 LBFGS step = 0.000067341 Function value and RMS = -10089.8745322619 0.0000166479 after 6633 LBFGS steps Proposed step size: 0.0000586642 New energy: -10089.8745322227 LBFGS step = 0.000058664 Function value and RMS = -10089.8745322227 0.0000194922 after 6634 LBFGS steps Proposed step size: 0.0001223214 New energy: -10089.8745322600 LBFGS step = 0.000122321 Function value and RMS = -10089.8745322600 0.0000526302 after 6635 LBFGS steps Proposed step size: 0.0000278494 New energy: -10089.8745322293 LBFGS step = 0.000027849 Function value and RMS = -10089.8745322293 0.0000198465 after 6636 LBFGS steps Proposed step size: 0.0000028005 New energy: -10089.8745322619 LBFGS step = 0.000002800 Function value and RMS = -10089.8745322619 0.0000161076 after 6637 LBFGS steps Proposed step size: 0.0000263011 New energy: -10089.8745322684 LBFGS step = 0.000026301 Function value and RMS = -10089.8745322684 0.0000202956 after 6638 LBFGS steps Proposed step size: 0.0000834869 New energy: -10089.8745322274 LBFGS step = 0.000083487 Function value and RMS = -10089.8745322274 0.0000315124 after 6639 LBFGS steps Proposed step size: 0.0001180018 New energy: -10089.8745322414 LBFGS step = 0.000118002 Function value and RMS = -10089.8745322414 0.0000220201 after 6640 LBFGS steps Proposed step size: 0.0000442149 New energy: -10089.8745322479 LBFGS step = 0.000044215 Function value and RMS = -10089.8745322479 0.0000157690 after 6641 LBFGS steps Proposed step size: 0.0000784850 New energy: -10089.8745321659 LBFGS step = 0.000078485 Function value and RMS = -10089.8745321659 0.0000224624 after 6642 LBFGS steps Proposed step size: 0.0000596577 New energy: -10089.8745322898 LBFGS step = 0.000059658 Function value and RMS = -10089.8745322898 0.0000325163 after 6643 LBFGS steps Proposed step size: 0.0000407239 New energy: -10089.8745322684 LBFGS step = 0.000040724 Function value and RMS = -10089.8745322684 0.0000230006 after 6644 LBFGS steps Proposed step size: 0.0000799859 New energy: -10089.8745322609 LBFGS step = 0.000079986 Function value and RMS = -10089.8745322609 0.0000251659 after 6645 LBFGS steps Proposed step size: 0.0000274252 New energy: -10089.8745322786 LBFGS step = 0.000027425 Function value and RMS = -10089.8745322786 0.0000238756 after 6646 LBFGS steps Proposed step size: 0.0000188881 New energy: -10089.8745322749 LBFGS step = 0.000018888 Function value and RMS = -10089.8745322749 0.0000213078 after 6647 LBFGS steps Proposed step size: 0.0001377628 New energy: -10089.8745322935 LBFGS step = 0.000137763 Function value and RMS = -10089.8745322935 0.0000471484 after 6648 LBFGS steps Proposed step size: 0.0000649271 New energy: -10089.8745323075 LBFGS step = 0.000064927 Function value and RMS = -10089.8745323075 0.0000279083 after 6649 LBFGS steps Proposed step size: 0.0000069280 New energy: -10089.8745322032 LBFGS step = 0.000006928 Function value and RMS = -10089.8745322032 0.0000168675 after 6650 LBFGS steps Proposed step size: 0.0000235167 New energy: -10089.8745322833 LBFGS step = 0.000023517 Function value and RMS = -10089.8745322833 0.0000131545 after 6651 LBFGS steps Proposed step size: 0.0000610180 New energy: -10089.8745322842 LBFGS step = 0.000061018 Function value and RMS = -10089.8745322842 0.0000216703 after 6652 LBFGS steps Proposed step size: 0.0001062429 New energy: -10089.8745322973 LBFGS step = 0.000106243 Function value and RMS = -10089.8745322973 0.0000421310 after 6653 LBFGS steps Proposed step size: 0.0000384906 New energy: -10089.8745322758 LBFGS step = 0.000038491 Function value and RMS = -10089.8745322758 0.0000181533 after 6654 LBFGS steps Proposed step size: 0.0000318132 New energy: -10089.8745322796 LBFGS step = 0.000031813 Function value and RMS = -10089.8745322796 0.0000154488 after 6655 LBFGS steps Proposed step size: 0.0000464820 New energy: -10089.8745322460 LBFGS step = 0.000046482 Function value and RMS = -10089.8745322460 0.0000197826 after 6656 LBFGS steps Proposed step size: 0.0000822128 New energy: -10089.8745322488 LBFGS step = 0.000082213 Function value and RMS = -10089.8745322488 0.0000349106 after 6657 LBFGS steps Proposed step size: 0.0000550942 New energy: -10089.8745322367 LBFGS step = 0.000055094 Function value and RMS = -10089.8745322367 0.0000183948 after 6658 LBFGS steps Proposed step size: 0.0000252255 New energy: -10089.8745322805 LBFGS step = 0.000025225 Function value and RMS = -10089.8745322805 0.0000150784 after 6659 LBFGS steps Proposed step size: 0.0000506700 New energy: -10089.8745322917 LBFGS step = 0.000050670 Function value and RMS = -10089.8745322917 0.0000236274 after 6660 LBFGS steps Proposed step size: 0.0000667308 New energy: -10089.8745322609 LBFGS step = 0.000066731 Function value and RMS = -10089.8745322609 0.0000306489 after 6661 LBFGS steps Proposed step size: 0.0000292212 New energy: -10089.8745323177 LBFGS step = 0.000029221 Function value and RMS = -10089.8745323177 0.0000184205 after 6662 LBFGS steps Proposed step size: 0.0000691654 New energy: -10089.8745322870 LBFGS step = 0.000069165 Function value and RMS = -10089.8745322870 0.0000165474 after 6663 LBFGS steps Proposed step size: 0.0000416517 New energy: -10089.8745322162 LBFGS step = 0.000041652 Function value and RMS = -10089.8745322162 0.0000200284 after 6664 LBFGS steps Proposed step size: 0.0001251890 New energy: -10089.8745322973 LBFGS step = 0.000125189 Function value and RMS = -10089.8745322973 0.0000288411 after 6665 LBFGS steps Proposed step size: 0.0000457569 New energy: -10089.8745322553 LBFGS step = 0.000045757 Function value and RMS = -10089.8745322553 0.0000254042 after 6666 LBFGS steps Proposed step size: 0.0000017189 New energy: -10089.8745323531 LBFGS step = 0.000001719 Function value and RMS = -10089.8745323531 0.0000183707 after 6667 LBFGS steps Proposed step size: 0.0000225344 New energy: -10089.8745322600 LBFGS step = 0.000022534 Function value and RMS = -10089.8745322600 0.0000180479 after 6668 LBFGS steps Proposed step size: 0.0000608654 New energy: -10089.8745323420 LBFGS step = 0.000060865 Function value and RMS = -10089.8745323420 0.0000243978 after 6669 LBFGS steps Proposed step size: 0.0000854174 New energy: -10089.8745323215 LBFGS step = 0.000085417 Function value and RMS = -10089.8745323215 0.0000199436 after 6670 LBFGS steps Proposed step size: 0.0000804090 New energy: -10089.8745322889 LBFGS step = 0.000080409 Function value and RMS = -10089.8745322889 0.0000190371 after 6671 LBFGS steps Proposed step size: 0.0000606433 New energy: -10089.8745322777 LBFGS step = 0.000060643 Function value and RMS = -10089.8745322777 0.0000207950 after 6672 LBFGS steps Proposed step size: 0.0000403259 New energy: -10089.8745322786 LBFGS step = 0.000040326 Function value and RMS = -10089.8745322786 0.0000199352 after 6673 LBFGS steps Proposed step size: 0.0000287410 New energy: -10089.8745322283 LBFGS step = 0.000028741 Function value and RMS = -10089.8745322283 0.0000187877 after 6674 LBFGS steps Proposed step size: 0.0000539564 New energy: -10089.8745322758 LBFGS step = 0.000053956 Function value and RMS = -10089.8745322758 0.0000336129 after 6675 LBFGS steps Proposed step size: 0.0000323675 New energy: -10089.8745323019 LBFGS step = 0.000032368 Function value and RMS = -10089.8745323019 0.0000181590 after 6676 LBFGS steps Proposed step size: 0.0000421435 New energy: -10089.8745322907 LBFGS step = 0.000042143 Function value and RMS = -10089.8745322907 0.0000173867 after 6677 LBFGS steps Proposed step size: 0.0000777011 New energy: -10089.8745323047 LBFGS step = 0.000077701 Function value and RMS = -10089.8745323047 0.0000213644 after 6678 LBFGS steps Proposed step size: 0.0001282291 New energy: -10089.8745322796 LBFGS step = 0.000128229 Function value and RMS = -10089.8745322796 0.0000499643 after 6679 LBFGS steps Proposed step size: 0.0000011055 New energy: -10089.8745323578 LBFGS step = 0.000001106 Function value and RMS = -10089.8745323578 0.0000181029 after 6680 LBFGS steps Proposed step size: 0.0000072061 New energy: -10089.8745323094 LBFGS step = 0.000007206 Function value and RMS = -10089.8745323094 0.0000144278 after 6681 LBFGS steps Proposed step size: 0.0000311766 New energy: -10089.8745322824 LBFGS step = 0.000031177 Function value and RMS = -10089.8745322824 0.0000189608 after 6682 LBFGS steps Proposed step size: 0.0000598785 New energy: -10089.8745323522 LBFGS step = 0.000059879 Function value and RMS = -10089.8745323522 0.0000225934 after 6683 LBFGS steps Proposed step size: 0.0001597420 New energy: -10089.8745323271 LBFGS step = 0.000159742 Function value and RMS = -10089.8745323271 0.0000575101 after 6684 LBFGS steps Proposed step size: 0.0000214029 New energy: -10089.8745322675 LBFGS step = 0.000021403 Function value and RMS = -10089.8745322675 0.0000153106 after 6685 LBFGS steps Proposed step size: 0.0000049475 New energy: -10089.8745323177 LBFGS step = 0.000004948 Function value and RMS = -10089.8745323177 0.0000143648 after 6686 LBFGS steps Proposed step size: 0.0000406735 New energy: -10089.8745322889 LBFGS step = 0.000040674 Function value and RMS = -10089.8745322889 0.0000194017 after 6687 LBFGS steps Proposed step size: 0.0000786338 New energy: -10089.8745323019 LBFGS step = 0.000078634 Function value and RMS = -10089.8745323019 0.0000391055 after 6688 LBFGS steps Proposed step size: 0.0000721944 New energy: -10089.8745323839 LBFGS step = 0.000072194 Function value and RMS = -10089.8745323839 0.0000198836 after 6689 LBFGS steps Proposed step size: 0.0000475948 New energy: -10089.8745324379 LBFGS step = 0.000047595 Function value and RMS = -10089.8745324379 0.0000148955 after 6690 LBFGS steps Proposed step size: 0.0000507130 New energy: -10089.8745324044 LBFGS step = 0.000050713 Function value and RMS = -10089.8745324044 0.0000195706 after 6691 LBFGS steps Proposed step size: 0.0000735026 New energy: -10089.8745324155 LBFGS step = 0.000073503 Function value and RMS = -10089.8745324155 0.0000347660 after 6692 LBFGS steps Proposed step size: 0.0000184374 New energy: -10089.8745324574 LBFGS step = 0.000018437 Function value and RMS = -10089.8745324574 0.0000189708 after 6693 LBFGS steps Proposed step size: 0.0000328505 New energy: -10089.8745324323 LBFGS step = 0.000032851 Function value and RMS = -10089.8745324323 0.0000164611 after 6694 LBFGS steps Proposed step size: 0.0000396720 New energy: -10089.8745323690 LBFGS step = 0.000039672 Function value and RMS = -10089.8745323690 0.0000189843 after 6695 LBFGS steps Proposed step size: 0.0000966788 New energy: -10089.8745324900 LBFGS step = 0.000096679 Function value and RMS = -10089.8745324900 0.0000379204 after 6696 LBFGS steps Proposed step size: 0.0000873653 New energy: -10089.8745324407 LBFGS step = 0.000087365 Function value and RMS = -10089.8745324407 0.0000191926 after 6697 LBFGS steps Proposed step size: 0.0000191658 New energy: -10089.8745324295 LBFGS step = 0.000019166 Function value and RMS = -10089.8745324295 0.0000151791 after 6698 LBFGS steps Proposed step size: 0.0000483315 New energy: -10089.8745323438 LBFGS step = 0.000048332 Function value and RMS = -10089.8745323438 0.0000233902 after 6699 LBFGS steps Proposed step size: 0.0000672769 New energy: -10089.8745323326 LBFGS step = 0.000067277 Function value and RMS = -10089.8745323326 0.0000337566 after 6700 LBFGS steps Proposed step size: 0.0000190182 New energy: -10089.8745323075 LBFGS step = 0.000019018 Function value and RMS = -10089.8745323075 0.0000202958 after 6701 LBFGS steps Proposed step size: 0.0000643100 New energy: -10089.8745323308 LBFGS step = 0.000064310 Function value and RMS = -10089.8745323308 0.0000164745 after 6702 LBFGS steps Proposed step size: 0.0000400942 New energy: -10089.8745322907 LBFGS step = 0.000040094 Function value and RMS = -10089.8745322907 0.0000184348 after 6703 LBFGS steps Proposed step size: 0.0001601793 New energy: -10089.8745323932 LBFGS step = 0.000160179 Function value and RMS = -10089.8745323932 0.0000564791 after 6704 LBFGS steps Proposed step size: 0.0000238756 New energy: -10089.8745323857 LBFGS step = 0.000023876 Function value and RMS = -10089.8745323857 0.0000174184 after 6705 LBFGS steps Proposed step size: 0.0000032466 New energy: -10089.8745323848 LBFGS step = 0.000003247 Function value and RMS = -10089.8745323848 0.0000150415 after 6706 LBFGS steps Proposed step size: 0.0000313159 New energy: -10089.8745323215 LBFGS step = 0.000031316 Function value and RMS = -10089.8745323215 0.0000191961 after 6707 LBFGS steps Proposed step size: 0.0000914467 New energy: -10089.8745323522 LBFGS step = 0.000091447 Function value and RMS = -10089.8745323522 0.0000474831 after 6708 LBFGS steps Proposed step size: 0.0000331709 New energy: -10089.8745323243 LBFGS step = 0.000033171 Function value and RMS = -10089.8745323243 0.0000213451 after 6709 LBFGS steps Proposed step size: 0.0000535659 New energy: -10089.8745323839 LBFGS step = 0.000053566 Function value and RMS = -10089.8745323839 0.0000154111 after 6710 LBFGS steps Proposed step size: 0.0000581366 New energy: -10089.8745323708 LBFGS step = 0.000058137 Function value and RMS = -10089.8745323708 0.0000185781 after 6711 LBFGS steps Proposed step size: 0.0000817603 New energy: -10089.8745324211 LBFGS step = 0.000081760 Function value and RMS = -10089.8745324211 0.0000213397 after 6712 LBFGS steps Proposed step size: 0.0001991101 New energy: -10089.8745322935 LBFGS step = 0.000199110 Function value and RMS = -10089.8745322935 0.0000912041 after 6713 LBFGS steps Proposed step size: 0.0000718514 New energy: -10089.8745323578 LBFGS step = 0.000071851 Function value and RMS = -10089.8745323578 0.0000173035 after 6714 LBFGS steps Proposed step size: 0.0000092552 New energy: -10089.8745322451 LBFGS step = 0.000009255 Function value and RMS = -10089.8745322451 0.0000135588 after 6715 LBFGS steps Proposed step size: 0.0000232833 New energy: -10089.8745323988 LBFGS step = 0.000023283 Function value and RMS = -10089.8745323988 0.0000178277 after 6716 LBFGS steps Proposed step size: 0.0000644317 New energy: -10089.8745323382 LBFGS step = 0.000064432 Function value and RMS = -10089.8745323382 0.0000213895 after 6717 LBFGS steps Proposed step size: 0.0002008562 New energy: -10089.8745323829 LBFGS step = 0.000200856 Function value and RMS = -10089.8745323829 0.0000729617 after 6718 LBFGS steps Proposed step size: 0.0000188713 New energy: -10089.8745323587 LBFGS step = 0.000018871 Function value and RMS = -10089.8745323587 0.0000161497 after 6719 LBFGS steps Proposed step size: 0.0000124129 New energy: -10089.8745323382 LBFGS step = 0.000012413 Function value and RMS = -10089.8745323382 0.0000133394 after 6720 LBFGS steps Proposed step size: 0.0000569941 New energy: -10089.8745323848 LBFGS step = 0.000056994 Function value and RMS = -10089.8745323848 0.0000181874 after 6721 LBFGS steps Proposed step size: 0.0000676115 New energy: -10089.8745323671 LBFGS step = 0.000067612 Function value and RMS = -10089.8745323671 0.0000324221 after 6722 LBFGS steps Proposed step size: 0.0000725442 New energy: -10089.8745324193 LBFGS step = 0.000072544 Function value and RMS = -10089.8745324193 0.0000190094 after 6723 LBFGS steps Proposed step size: 0.0000356366 New energy: -10089.8745323224 LBFGS step = 0.000035637 Function value and RMS = -10089.8745323224 0.0000145283 after 6724 LBFGS steps Proposed step size: 0.0000460507 New energy: -10089.8745323773 LBFGS step = 0.000046051 Function value and RMS = -10089.8745323773 0.0000243603 after 6725 LBFGS steps Proposed step size: 0.0000490765 New energy: -10089.8745323457 LBFGS step = 0.000049077 Function value and RMS = -10089.8745323457 0.0000242995 after 6726 LBFGS steps Proposed step size: 0.0000400087 New energy: -10089.8745323839 LBFGS step = 0.000040009 Function value and RMS = -10089.8745323839 0.0000194285 after 6727 LBFGS steps Proposed step size: 0.0001176639 New energy: -10089.8745323932 LBFGS step = 0.000117664 Function value and RMS = -10089.8745323932 0.0000354077 after 6728 LBFGS steps Proposed step size: 0.0000594244 New energy: -10089.8745323317 LBFGS step = 0.000059424 Function value and RMS = -10089.8745323317 0.0000247417 after 6729 LBFGS steps Proposed step size: 0.0000009324 New energy: -10089.8745323410 LBFGS step = 0.000000932 Function value and RMS = -10089.8745323410 0.0000181112 after 6730 LBFGS steps Proposed step size: 0.0000496698 New energy: -10089.8745323587 LBFGS step = 0.000049670 Function value and RMS = -10089.8745323587 0.0000174137 after 6731 LBFGS steps Proposed step size: 0.0000689759 New energy: -10089.8745324500 LBFGS step = 0.000068976 Function value and RMS = -10089.8745324500 0.0000297978 after 6732 LBFGS steps Proposed step size: 0.0000492852 New energy: -10089.8745323122 LBFGS step = 0.000049285 Function value and RMS = -10089.8745323122 0.0000219875 after 6733 LBFGS steps Proposed step size: 0.0001162525 New energy: -10089.8745323457 LBFGS step = 0.000116252 Function value and RMS = -10089.8745323457 0.0000202535 after 6734 LBFGS steps Proposed step size: 0.0000806010 New energy: -10089.8745323122 LBFGS step = 0.000080601 Function value and RMS = -10089.8745323122 0.0000319353 after 6735 LBFGS steps Proposed step size: 0.0000094141 New energy: -10089.8745323867 LBFGS step = 0.000009414 Function value and RMS = -10089.8745323867 0.0000201510 after 6736 LBFGS steps Proposed step size: 0.0000258677 New energy: -10089.8745324304 LBFGS step = 0.000025868 Function value and RMS = -10089.8745324304 0.0000162521 after 6737 LBFGS steps Proposed step size: 0.0000429257 New energy: -10089.8745323475 LBFGS step = 0.000042926 Function value and RMS = -10089.8745323475 0.0000184203 after 6738 LBFGS steps Proposed step size: 0.0001237372 New energy: -10089.8745323680 LBFGS step = 0.000123737 Function value and RMS = -10089.8745323680 0.0000472366 after 6739 LBFGS steps Proposed step size: 0.0000436502 New energy: -10089.8745323746 LBFGS step = 0.000043650 Function value and RMS = -10089.8745323746 0.0000171193 after 6740 LBFGS steps Proposed step size: 0.0000158312 New energy: -10089.8745323420 LBFGS step = 0.000015831 Function value and RMS = -10089.8745323420 0.0000151667 after 6741 LBFGS steps Proposed step size: 0.0000484571 New energy: -10089.8745323755 LBFGS step = 0.000048457 Function value and RMS = -10089.8745323755 0.0000198316 after 6742 LBFGS steps Proposed step size: 0.0000912310 New energy: -10089.8745323829 LBFGS step = 0.000091231 Function value and RMS = -10089.8745323829 0.0000450014 after 6743 LBFGS steps Proposed step size: 0.0000188257 New energy: -10089.8745323820 LBFGS step = 0.000018826 Function value and RMS = -10089.8745323820 0.0000202703 after 6744 LBFGS steps Proposed step size: 0.0000320419 New energy: -10089.8745323708 LBFGS step = 0.000032042 Function value and RMS = -10089.8745323708 0.0000151635 after 6745 LBFGS steps Proposed step size: 0.0000436697 New energy: -10089.8745323680 LBFGS step = 0.000043670 Function value and RMS = -10089.8745323680 0.0000190121 after 6746 LBFGS steps Proposed step size: 0.0000821874 New energy: -10089.8745323857 LBFGS step = 0.000082187 Function value and RMS = -10089.8745323857 0.0000222840 after 6747 LBFGS steps Proposed step size: 0.0001925445 New energy: -10089.8745323345 LBFGS step = 0.000192544 Function value and RMS = -10089.8745323345 0.0000964475 after 6748 LBFGS steps Proposed step size: 0.0000414942 New energy: -10089.8745324388 LBFGS step = 0.000041494 Function value and RMS = -10089.8745324388 0.0000183977 after 6749 LBFGS steps Proposed step size: 0.0000027917 New energy: -10089.8745324370 LBFGS step = 0.000002792 Function value and RMS = -10089.8745324370 0.0000141140 after 6750 LBFGS steps Proposed step size: 0.0000467065 New energy: -10089.8745324602 LBFGS step = 0.000046707 Function value and RMS = -10089.8745324602 0.0000187244 after 6751 LBFGS steps Proposed step size: 0.0000793412 New energy: -10089.8745323801 LBFGS step = 0.000079341 Function value and RMS = -10089.8745323801 0.0000245927 after 6752 LBFGS steps Proposed step size: 0.0001822985 New energy: -10089.8745324342 LBFGS step = 0.000182299 Function value and RMS = -10089.8745324342 0.0000484962 after 6753 LBFGS steps Proposed step size: 0.0000045391 New energy: -10089.8745323410 LBFGS step = 0.000004539 Function value and RMS = -10089.8745323410 0.0000170972 after 6754 LBFGS steps Proposed step size: 0.0000105436 New energy: -10089.8745324295 LBFGS step = 0.000010544 Function value and RMS = -10089.8745324295 0.0000171016 after 6755 LBFGS steps Proposed step size: 0.0000431412 New energy: -10089.8745323671 LBFGS step = 0.000043141 Function value and RMS = -10089.8745323671 0.0000212277 after 6756 LBFGS steps Proposed step size: 0.0001103965 New energy: -10089.8745323662 LBFGS step = 0.000110397 Function value and RMS = -10089.8745323662 0.0000530070 after 6757 LBFGS steps Proposed step size: 0.0000486319 New energy: -10089.8745323643 LBFGS step = 0.000048632 Function value and RMS = -10089.8745323643 0.0000212377 after 6758 LBFGS steps Proposed step size: 0.0000419263 New energy: -10089.8745323801 LBFGS step = 0.000041926 Function value and RMS = -10089.8745323801 0.0000160761 after 6759 LBFGS steps Proposed step size: 0.0000609091 New energy: -10089.8745323503 LBFGS step = 0.000060909 Function value and RMS = -10089.8745323503 0.0000206293 after 6760 LBFGS steps Proposed step size: 0.0000909758 New energy: -10089.8745324360 LBFGS step = 0.000090976 Function value and RMS = -10089.8745324360 0.0000257691 after 6761 LBFGS steps Proposed step size: 0.0001858386 New energy: -10089.8745324146 LBFGS step = 0.000185839 Function value and RMS = -10089.8745324146 0.0000528075 after 6762 LBFGS steps Proposed step size: 0.0000187850 New energy: -10089.8745323755 LBFGS step = 0.000018785 Function value and RMS = -10089.8745323755 0.0000175072 after 6763 LBFGS steps Proposed step size: 0.0000077151 New energy: -10089.8745323922 LBFGS step = 0.000007715 Function value and RMS = -10089.8745323922 0.0000171574 after 6764 LBFGS steps Proposed step size: 0.0000278559 New energy: -10089.8745324807 LBFGS step = 0.000027856 Function value and RMS = -10089.8745324807 0.0000226004 after 6765 LBFGS steps Proposed step size: 0.0000942513 New energy: -10089.8745325049 LBFGS step = 0.000094251 Function value and RMS = -10089.8745325049 0.0000365905 after 6766 LBFGS steps Proposed step size: 0.0001394016 New energy: -10089.8745325599 LBFGS step = 0.000139402 Function value and RMS = -10089.8745325599 0.0000265718 after 6767 LBFGS steps Proposed step size: 0.0000540175 New energy: -10089.8745325441 LBFGS step = 0.000054017 Function value and RMS = -10089.8745325441 0.0000173887 after 6768 LBFGS steps Proposed step size: 0.0000992301 New energy: -10089.8745325329 LBFGS step = 0.000099230 Function value and RMS = -10089.8745325329 0.0000252806 after 6769 LBFGS steps Proposed step size: 0.0000619903 New energy: -10089.8745325133 LBFGS step = 0.000061990 Function value and RMS = -10089.8745325133 0.0000314965 after 6770 LBFGS steps Proposed step size: 0.0000442491 New energy: -10089.8745324835 LBFGS step = 0.000044249 Function value and RMS = -10089.8745324835 0.0000247080 after 6771 LBFGS steps Proposed step size: 0.0001188855 New energy: -10089.8745326279 LBFGS step = 0.000118886 Function value and RMS = -10089.8745326279 0.0000338308 after 6772 LBFGS steps Proposed step size: 0.0000632753 New energy: -10089.8745325906 LBFGS step = 0.000063275 Function value and RMS = -10089.8745325906 0.0000362022 after 6773 LBFGS steps Proposed step size: 0.0000108465 New energy: -10089.8745325385 LBFGS step = 0.000010847 Function value and RMS = -10089.8745325385 0.0000208472 after 6774 LBFGS steps Proposed step size: 0.0000285649 New energy: -10089.8745324956 LBFGS step = 0.000028565 Function value and RMS = -10089.8745324956 0.0000158071 after 6775 LBFGS steps Proposed step size: 0.0000679511 New energy: -10089.8745325627 LBFGS step = 0.000067951 Function value and RMS = -10089.8745325627 0.0000215510 after 6776 LBFGS steps Proposed step size: 0.0001110870 New energy: -10089.8745325087 LBFGS step = 0.000111087 Function value and RMS = -10089.8745325087 0.0000332280 after 6777 LBFGS steps Proposed step size: 0.0001782621 New energy: -10089.8745325571 LBFGS step = 0.000178262 Function value and RMS = -10089.8745325571 0.0000293320 after 6778 LBFGS steps Proposed step size: 0.0000057386 New energy: -10089.8745325143 LBFGS step = 0.000005739 Function value and RMS = -10089.8745325143 0.0000165974 after 6779 LBFGS steps Proposed step size: 0.0000131916 New energy: -10089.8745325152 LBFGS step = 0.000013192 Function value and RMS = -10089.8745325152 0.0000218162 after 6780 LBFGS steps Proposed step size: 0.0000452621 New energy: -10089.8745325524 LBFGS step = 0.000045262 Function value and RMS = -10089.8745325524 0.0000281772 after 6781 LBFGS steps Proposed step size: 0.0001075452 New energy: -10089.8745325580 LBFGS step = 0.000107545 Function value and RMS = -10089.8745325580 0.0000234613 after 6782 LBFGS steps Proposed step size: 0.0000804378 New energy: -10089.8745325478 LBFGS step = 0.000080438 Function value and RMS = -10089.8745325478 0.0000233251 after 6783 LBFGS steps Proposed step size: 0.0001095143 New energy: -10089.8745325832 LBFGS step = 0.000109514 Function value and RMS = -10089.8745325832 0.0000256990 after 6784 LBFGS steps Proposed step size: 0.0000735613 New energy: -10089.8745325170 LBFGS step = 0.000073561 Function value and RMS = -10089.8745325170 0.0000275870 after 6785 LBFGS steps Proposed step size: 0.0000695396 New energy: -10089.8745325394 LBFGS step = 0.000069540 Function value and RMS = -10089.8745325394 0.0000245522 after 6786 LBFGS steps Proposed step size: 0.0001051807 New energy: -10089.8745325413 LBFGS step = 0.000105181 Function value and RMS = -10089.8745325413 0.0000303182 after 6787 LBFGS steps Proposed step size: 0.0000227767 New energy: -10089.8745325962 LBFGS step = 0.000022777 Function value and RMS = -10089.8745325962 0.0000227211 after 6788 LBFGS steps Proposed step size: 0.0000419884 New energy: -10089.8745325794 LBFGS step = 0.000041988 Function value and RMS = -10089.8745325794 0.0000223789 after 6789 LBFGS steps Proposed step size: 0.0000983542 New energy: -10089.8745325496 LBFGS step = 0.000098354 Function value and RMS = -10089.8745325496 0.0000353843 after 6790 LBFGS steps Proposed step size: 0.0001042905 New energy: -10089.8745325552 LBFGS step = 0.000104290 Function value and RMS = -10089.8745325552 0.0000238596 after 6791 LBFGS steps Proposed step size: 0.0000872482 New energy: -10089.8745325683 LBFGS step = 0.000087248 Function value and RMS = -10089.8745325683 0.0000223421 after 6792 LBFGS steps Proposed step size: 0.0001100833 New energy: -10089.8745325152 LBFGS step = 0.000110083 Function value and RMS = -10089.8745325152 0.0000298135 after 6793 LBFGS steps Proposed step size: 0.0000815634 New energy: -10089.8745325338 LBFGS step = 0.000081563 Function value and RMS = -10089.8745325338 0.0000288829 after 6794 LBFGS steps Proposed step size: 0.0000497927 New energy: -10089.8745325524 LBFGS step = 0.000049793 Function value and RMS = -10089.8745325524 0.0000235585 after 6795 LBFGS steps Proposed step size: 0.0000826903 New energy: -10089.8745325617 LBFGS step = 0.000082690 Function value and RMS = -10089.8745325617 0.0000359395 after 6796 LBFGS steps Proposed step size: 0.0000624599 New energy: -10089.8745326120 LBFGS step = 0.000062460 Function value and RMS = -10089.8745326120 0.0000276661 after 6797 LBFGS steps Proposed step size: 0.0000735537 New energy: -10089.8745324882 LBFGS step = 0.000073554 Function value and RMS = -10089.8745324882 0.0000246741 after 6798 LBFGS steps Proposed step size: 0.0001479030 New energy: -10089.8745325506 LBFGS step = 0.000147903 Function value and RMS = -10089.8745325506 0.0000279295 after 6799 LBFGS steps Proposed step size: 0.0001393997 New energy: -10089.8745325897 LBFGS step = 0.000139400 Function value and RMS = -10089.8745325897 0.0000491444 after 6800 LBFGS steps Proposed step size: 0.0000132264 New energy: -10089.8745325301 LBFGS step = 0.000013226 Function value and RMS = -10089.8745325301 0.0000243204 after 6801 LBFGS steps Proposed step size: 0.0000306623 New energy: -10089.8745325720 LBFGS step = 0.000030662 Function value and RMS = -10089.8745325720 0.0000200673 after 6802 LBFGS steps Proposed step size: 0.0000532345 New energy: -10089.8745325506 LBFGS step = 0.000053234 Function value and RMS = -10089.8745325506 0.0000236623 after 6803 LBFGS steps Proposed step size: 0.0001286835 New energy: -10089.8745325878 LBFGS step = 0.000128684 Function value and RMS = -10089.8745325878 0.0000280525 after 6804 LBFGS steps Proposed step size: 0.0002667436 New energy: -10089.8745325282 LBFGS step = 0.000266744 Function value and RMS = -10089.8745325282 0.0001013386 after 6805 LBFGS steps Proposed step size: 0.0000634432 New energy: -10089.8745326148 LBFGS step = 0.000063443 Function value and RMS = -10089.8745326148 0.0000193514 after 6806 LBFGS steps Proposed step size: 0.0000058135 New energy: -10089.8745325711 LBFGS step = 0.000005813 Function value and RMS = -10089.8745325711 0.0000160077 after 6807 LBFGS steps Proposed step size: 0.0000687381 New energy: -10089.8745325776 LBFGS step = 0.000068738 Function value and RMS = -10089.8745325776 0.0000216985 after 6808 LBFGS steps Proposed step size: 0.0001049047 New energy: -10089.8745326437 LBFGS step = 0.000104905 Function value and RMS = -10089.8745326437 0.0000395842 after 6809 LBFGS steps Proposed step size: 0.0001033263 New energy: -10089.8745325962 LBFGS step = 0.000103326 Function value and RMS = -10089.8745325962 0.0000227059 after 6810 LBFGS steps Proposed step size: 0.0000788464 New energy: -10089.8745325506 LBFGS step = 0.000078846 Function value and RMS = -10089.8745325506 0.0000179223 after 6811 LBFGS steps Proposed step size: 0.0001010439 New energy: -10089.8745326167 LBFGS step = 0.000101044 Function value and RMS = -10089.8745326167 0.0000276403 after 6812 LBFGS steps Proposed step size: 0.0001083618 New energy: -10089.8745325925 LBFGS step = 0.000108362 Function value and RMS = -10089.8745325925 0.0000362510 after 6813 LBFGS steps Proposed step size: 0.0000455750 New energy: -10089.8745325617 LBFGS step = 0.000045575 Function value and RMS = -10089.8745325617 0.0000235648 after 6814 LBFGS steps Proposed step size: 0.0000785931 New energy: -10089.8745326241 LBFGS step = 0.000078593 Function value and RMS = -10089.8745326241 0.0000210752 after 6815 LBFGS steps Proposed step size: 0.0000617652 New energy: -10089.8745325757 LBFGS step = 0.000061765 Function value and RMS = -10089.8745325757 0.0000292400 after 6816 LBFGS steps Proposed step size: 0.0001120439 New energy: -10089.8745325385 LBFGS step = 0.000112044 Function value and RMS = -10089.8745325385 0.0000246692 after 6817 LBFGS steps Proposed step size: 0.0001340896 New energy: -10089.8745325841 LBFGS step = 0.000134090 Function value and RMS = -10089.8745325841 0.0000316126 after 6818 LBFGS steps Proposed step size: 0.0000820649 New energy: -10089.8745325636 LBFGS step = 0.000082065 Function value and RMS = -10089.8745325636 0.0000212431 after 6819 LBFGS steps Proposed step size: 0.0000324116 New energy: -10089.8745326065 LBFGS step = 0.000032412 Function value and RMS = -10089.8745326065 0.0000212496 after 6820 LBFGS steps Proposed step size: 0.0000726066 New energy: -10089.8745326716 LBFGS step = 0.000072607 Function value and RMS = -10089.8745326716 0.0000268634 after 6821 LBFGS steps Proposed step size: 0.0000943844 New energy: -10089.8745325897 LBFGS step = 0.000094384 Function value and RMS = -10089.8745325897 0.0000368140 after 6822 LBFGS steps Proposed step size: 0.0000463063 New energy: -10089.8745326577 LBFGS step = 0.000046306 Function value and RMS = -10089.8745326577 0.0000216264 after 6823 LBFGS steps Proposed step size: 0.0000805708 New energy: -10089.8745325794 LBFGS step = 0.000080571 Function value and RMS = -10089.8745325794 0.0000196661 after 6824 LBFGS steps Proposed step size: 0.0000708618 New energy: -10089.8745326977 LBFGS step = 0.000070862 Function value and RMS = -10089.8745326977 0.0000233373 after 6825 LBFGS steps Proposed step size: 0.0001843006 New energy: -10089.8745325981 LBFGS step = 0.000184301 Function value and RMS = -10089.8745325981 0.0000541225 after 6826 LBFGS steps Proposed step size: 0.0000261705 New energy: -10089.8745326493 LBFGS step = 0.000026170 Function value and RMS = -10089.8745326493 0.0000207402 after 6827 LBFGS steps Proposed step size: 0.0000039461 New energy: -10089.8745326120 LBFGS step = 0.000003946 Function value and RMS = -10089.8745326120 0.0000184180 after 6828 LBFGS steps Proposed step size: 0.0000488413 New energy: -10089.8745325822 LBFGS step = 0.000048841 Function value and RMS = -10089.8745325822 0.0000237192 after 6829 LBFGS steps Proposed step size: 0.0001142435 New energy: -10089.8745326642 LBFGS step = 0.000114243 Function value and RMS = -10089.8745326642 0.0000450179 after 6830 LBFGS steps Proposed step size: 0.0000840050 New energy: -10089.8745326670 LBFGS step = 0.000084005 Function value and RMS = -10089.8745326670 0.0000235766 after 6831 LBFGS steps Proposed step size: 0.0000850739 New energy: -10089.8745326605 LBFGS step = 0.000085074 Function value and RMS = -10089.8745326605 0.0000179231 after 6832 LBFGS steps Proposed step size: 0.0000772797 New energy: -10089.8745326111 LBFGS step = 0.000077280 Function value and RMS = -10089.8745326111 0.0000240822 after 6833 LBFGS steps Proposed step size: 0.0001124191 New energy: -10089.8745326307 LBFGS step = 0.000112419 Function value and RMS = -10089.8745326307 0.0000385870 after 6834 LBFGS steps Proposed step size: 0.0000419452 New energy: -10089.8745326269 LBFGS step = 0.000041945 Function value and RMS = -10089.8745326269 0.0000232948 after 6835 LBFGS steps Proposed step size: 0.0000309274 New energy: -10089.8745326344 LBFGS step = 0.000030927 Function value and RMS = -10089.8745326344 0.0000207611 after 6836 LBFGS steps Proposed step size: 0.0000435411 New energy: -10089.8745326456 LBFGS step = 0.000043541 Function value and RMS = -10089.8745326456 0.0000283990 after 6837 LBFGS steps Proposed step size: 0.0000972745 New energy: -10089.8745326390 LBFGS step = 0.000097275 Function value and RMS = -10089.8745326390 0.0000318439 after 6838 LBFGS steps Proposed step size: 0.0000768168 New energy: -10089.8745326297 LBFGS step = 0.000076817 Function value and RMS = -10089.8745326297 0.0000232141 after 6839 LBFGS steps Proposed step size: 0.0001124197 New energy: -10089.8745326046 LBFGS step = 0.000112420 Function value and RMS = -10089.8745326046 0.0000235825 after 6840 LBFGS steps Proposed step size: 0.0000808731 New energy: -10089.8745326744 LBFGS step = 0.000080873 Function value and RMS = -10089.8745326744 0.0000294909 after 6841 LBFGS steps Proposed step size: 0.0000769044 New energy: -10089.8745326903 LBFGS step = 0.000076904 Function value and RMS = -10089.8745326903 0.0000246544 after 6842 LBFGS steps Proposed step size: 0.0000921635 New energy: -10089.8745326055 LBFGS step = 0.000092163 Function value and RMS = -10089.8745326055 0.0000334087 after 6843 LBFGS steps Proposed step size: 0.0000224996 New energy: -10089.8745326344 LBFGS step = 0.000022500 Function value and RMS = -10089.8745326344 0.0000228606 after 6844 LBFGS steps Proposed step size: 0.0000201225 New energy: -10089.8745326763 LBFGS step = 0.000020123 Function value and RMS = -10089.8745326763 0.0000228775 after 6845 LBFGS steps Proposed step size: 0.0000789586 New energy: -10089.8745326540 LBFGS step = 0.000078959 Function value and RMS = -10089.8745326540 0.0000315777 after 6846 LBFGS steps Proposed step size: 0.0001197624 New energy: -10089.8745326372 LBFGS step = 0.000119762 Function value and RMS = -10089.8745326372 0.0000363334 after 6847 LBFGS steps Proposed step size: 0.0000377546 New energy: -10089.8745326092 LBFGS step = 0.000037755 Function value and RMS = -10089.8745326092 0.0000209782 after 6848 LBFGS steps Proposed step size: 0.0000676372 New energy: -10089.8745326288 LBFGS step = 0.000067637 Function value and RMS = -10089.8745326288 0.0000212357 after 6849 LBFGS steps Proposed step size: 0.0000605427 New energy: -10089.8745326698 LBFGS step = 0.000060543 Function value and RMS = -10089.8745326698 0.0000246987 after 6850 LBFGS steps Proposed step size: 0.0001515231 New energy: -10089.8745326260 LBFGS step = 0.000151523 Function value and RMS = -10089.8745326260 0.0000654184 after 6851 LBFGS steps Proposed step size: 0.0000086326 New energy: -10089.8745326903 LBFGS step = 0.000008633 Function value and RMS = -10089.8745326903 0.0000207533 after 6852 LBFGS steps Proposed step size: 0.0000017848 New energy: -10089.8745326540 LBFGS step = 0.000001785 Function value and RMS = -10089.8745326540 0.0000171296 after 6853 LBFGS steps Proposed step size: 0.0000402725 New energy: -10089.8745326083 LBFGS step = 0.000040273 Function value and RMS = -10089.8745326083 0.0000228153 after 6854 LBFGS steps Proposed step size: 0.0000910693 New energy: -10089.8745327089 LBFGS step = 0.000091069 Function value and RMS = -10089.8745327089 0.0000319731 after 6855 LBFGS steps Proposed step size: 0.0001627810 New energy: -10089.8745326055 LBFGS step = 0.000162781 Function value and RMS = -10089.8745326055 0.0000317688 after 6856 LBFGS steps Proposed step size: 0.0000374496 New energy: -10089.8745326465 LBFGS step = 0.000037450 Function value and RMS = -10089.8745326465 0.0000179729 after 6857 LBFGS steps Proposed step size: 0.0000516770 New energy: -10089.8745326763 LBFGS step = 0.000051677 Function value and RMS = -10089.8745326763 0.0000225511 after 6858 LBFGS steps Proposed step size: 0.0000499879 New energy: -10089.8745327070 LBFGS step = 0.000049988 Function value and RMS = -10089.8745327070 0.0000270848 after 6859 LBFGS steps Proposed step size: 0.0001288692 New energy: -10089.8745327024 LBFGS step = 0.000128869 Function value and RMS = -10089.8745327024 0.0000366132 after 6860 LBFGS steps Proposed step size: 0.0000397916 New energy: -10089.8745326223 LBFGS step = 0.000039792 Function value and RMS = -10089.8745326223 0.0000205149 after 6861 LBFGS steps Proposed step size: 0.0000236877 New energy: -10089.8745326381 LBFGS step = 0.000023688 Function value and RMS = -10089.8745326381 0.0000216536 after 6862 LBFGS steps Proposed step size: 0.0000560864 New energy: -10089.8745326763 LBFGS step = 0.000056086 Function value and RMS = -10089.8745326763 0.0000257835 after 6863 LBFGS steps Proposed step size: 0.0001264878 New energy: -10089.8745327471 LBFGS step = 0.000126488 Function value and RMS = -10089.8745327471 0.0000519617 after 6864 LBFGS steps Proposed step size: 0.0000278791 New energy: -10089.8745326744 LBFGS step = 0.000027879 Function value and RMS = -10089.8745326744 0.0000208927 after 6865 LBFGS steps Proposed step size: 0.0000381807 New energy: -10089.8745327182 LBFGS step = 0.000038181 Function value and RMS = -10089.8745327182 0.0000182519 after 6866 LBFGS steps Proposed step size: 0.0000570951 New energy: -10089.8745326810 LBFGS step = 0.000057095 Function value and RMS = -10089.8745326810 0.0000232235 after 6867 LBFGS steps Proposed step size: 0.0001013296 New energy: -10089.8745326577 LBFGS step = 0.000101330 Function value and RMS = -10089.8745326577 0.0000323330 after 6868 LBFGS steps Proposed step size: 0.0001785578 New energy: -10089.8745326921 LBFGS step = 0.000178558 Function value and RMS = -10089.8745326921 0.0000412892 after 6869 LBFGS steps Proposed step size: 0.0000073612 New energy: -10089.8745327471 LBFGS step = 0.000007361 Function value and RMS = -10089.8745327471 0.0000179618 after 6870 LBFGS steps Proposed step size: 0.0000045064 New energy: -10089.8745327508 LBFGS step = 0.000004506 Function value and RMS = -10089.8745327508 0.0000206743 after 6871 LBFGS steps Proposed step size: 0.0000447671 New energy: -10089.8745327173 LBFGS step = 0.000044767 Function value and RMS = -10089.8745327173 0.0000247436 after 6872 LBFGS steps Proposed step size: 0.0001472398 New energy: -10089.8745327108 LBFGS step = 0.000147240 Function value and RMS = -10089.8745327108 0.0000645456 after 6873 LBFGS steps Proposed step size: 0.0000691540 New energy: -10089.8745327145 LBFGS step = 0.000069154 Function value and RMS = -10089.8745327145 0.0000224511 after 6874 LBFGS steps Proposed step size: 0.0000540540 New energy: -10089.8745327070 LBFGS step = 0.000054054 Function value and RMS = -10089.8745327070 0.0000177795 after 6875 LBFGS steps Proposed step size: 0.0000908652 New energy: -10089.8745327350 LBFGS step = 0.000090865 Function value and RMS = -10089.8745327350 0.0000235403 after 6876 LBFGS steps Proposed step size: 0.0001140811 New energy: -10089.8745327871 LBFGS step = 0.000114081 Function value and RMS = -10089.8745327871 0.0000290965 after 6877 LBFGS steps Proposed step size: 0.0002613773 New energy: -10089.8745326679 LBFGS step = 0.000261377 Function value and RMS = -10089.8745326679 0.0000675511 after 6878 LBFGS steps Proposed step size: 0.0000307904 New energy: -10089.8745327611 LBFGS step = 0.000030790 Function value and RMS = -10089.8745327611 0.0000205790 after 6879 LBFGS steps Proposed step size: 0.0000128853 New energy: -10089.8745327396 LBFGS step = 0.000012885 Function value and RMS = -10089.8745327396 0.0000190169 after 6880 LBFGS steps Proposed step size: 0.0000417909 New energy: -10089.8745327303 LBFGS step = 0.000041791 Function value and RMS = -10089.8745327303 0.0000242731 after 6881 LBFGS steps Proposed step size: 0.0001334684 New energy: -10089.8745327312 LBFGS step = 0.000133468 Function value and RMS = -10089.8745327312 0.0000495815 after 6882 LBFGS steps Proposed step size: 0.0001172568 New energy: -10089.8745327499 LBFGS step = 0.000117257 Function value and RMS = -10089.8745327499 0.0000240085 after 6883 LBFGS steps Proposed step size: 0.0001060841 New energy: -10089.8745326838 LBFGS step = 0.000106084 Function value and RMS = -10089.8745326838 0.0000188641 after 6884 LBFGS steps Proposed step size: 0.0001174381 New energy: -10089.8745327434 LBFGS step = 0.000117438 Function value and RMS = -10089.8745327434 0.0000238542 after 6885 LBFGS steps Proposed step size: 0.0001427675 New energy: -10089.8745326847 LBFGS step = 0.000142767 Function value and RMS = -10089.8745326847 0.0000439542 after 6886 LBFGS steps Proposed step size: 0.0000629276 New energy: -10089.8745327843 LBFGS step = 0.000062928 Function value and RMS = -10089.8745327843 0.0000244149 after 6887 LBFGS steps Proposed step size: 0.0000236384 New energy: -10089.8745327443 LBFGS step = 0.000023638 Function value and RMS = -10089.8745327443 0.0000188702 after 6888 LBFGS steps Proposed step size: 0.0000321958 New energy: -10089.8745327042 LBFGS step = 0.000032196 Function value and RMS = -10089.8745327042 0.0000240088 after 6889 LBFGS steps Proposed step size: 0.0000983849 New energy: -10089.8745327340 LBFGS step = 0.000098385 Function value and RMS = -10089.8745327340 0.0000386532 after 6890 LBFGS steps Proposed step size: 0.0000766436 New energy: -10089.8745327108 LBFGS step = 0.000076644 Function value and RMS = -10089.8745327108 0.0000241714 after 6891 LBFGS steps Proposed step size: 0.0001277352 New energy: -10089.8745328002 LBFGS step = 0.000127735 Function value and RMS = -10089.8745328002 0.0000212999 after 6892 LBFGS steps Proposed step size: 0.0001095145 New energy: -10089.8745328318 LBFGS step = 0.000109514 Function value and RMS = -10089.8745328318 0.0000278954 after 6893 LBFGS steps Proposed step size: 0.0001610435 New energy: -10089.8745327741 LBFGS step = 0.000161043 Function value and RMS = -10089.8745327741 0.0000312333 after 6894 LBFGS steps Proposed step size: 0.0000726162 New energy: -10089.8745327853 LBFGS step = 0.000072616 Function value and RMS = -10089.8745327853 0.0000238696 after 6895 LBFGS steps Proposed step size: 0.0000636231 New energy: -10089.8745327424 LBFGS step = 0.000063623 Function value and RMS = -10089.8745327424 0.0000262026 after 6896 LBFGS steps Proposed step size: 0.0000365672 New energy: -10089.8745327611 LBFGS step = 0.000036567 Function value and RMS = -10089.8745327611 0.0000277087 after 6897 LBFGS steps Proposed step size: 0.0000387333 New energy: -10089.8745327322 LBFGS step = 0.000038733 Function value and RMS = -10089.8745327322 0.0000226024 after 6898 LBFGS steps Proposed step size: 0.0001534053 New energy: -10089.8745327881 LBFGS step = 0.000153405 Function value and RMS = -10089.8745327881 0.0000312501 after 6899 LBFGS steps Proposed step size: 0.0000937283 New energy: -10089.8745327620 LBFGS step = 0.000093728 Function value and RMS = -10089.8745327620 0.0000257750 after 6900 LBFGS steps Proposed step size: 0.0000515384 New energy: -10089.8745327462 LBFGS step = 0.000051538 Function value and RMS = -10089.8745327462 0.0000225224 after 6901 LBFGS steps Proposed step size: 0.0001553277 New energy: -10089.8745328076 LBFGS step = 0.000155328 Function value and RMS = -10089.8745328076 0.0000306434 after 6902 LBFGS steps Proposed step size: 0.0000766432 New energy: -10089.8745327592 LBFGS step = 0.000076643 Function value and RMS = -10089.8745327592 0.0000343681 after 6903 LBFGS steps Proposed step size: 0.0000124164 New energy: -10089.8745327927 LBFGS step = 0.000012416 Function value and RMS = -10089.8745327927 0.0000209711 after 6904 LBFGS steps Proposed step size: 0.0000217020 New energy: -10089.8745327685 LBFGS step = 0.000021702 Function value and RMS = -10089.8745327685 0.0000179907 after 6905 LBFGS steps Proposed step size: 0.0000637741 New energy: -10089.8745328318 LBFGS step = 0.000063774 Function value and RMS = -10089.8745328318 0.0000222165 after 6906 LBFGS steps Proposed step size: 0.0001830332 New energy: -10089.8745327564 LBFGS step = 0.000183033 Function value and RMS = -10089.8745327564 0.0000558721 after 6907 LBFGS steps Proposed step size: 0.0001061413 New energy: -10089.8745327881 LBFGS step = 0.000106141 Function value and RMS = -10089.8745327881 0.0000212954 after 6908 LBFGS steps Proposed step size: 0.0000391843 New energy: -10089.8745327899 LBFGS step = 0.000039184 Function value and RMS = -10089.8745327899 0.0000171150 after 6909 LBFGS steps Proposed step size: 0.0000766299 New energy: -10089.8745328104 LBFGS step = 0.000076630 Function value and RMS = -10089.8745328104 0.0000231278 after 6910 LBFGS steps Proposed step size: 0.0001067583 New energy: -10089.8745328281 LBFGS step = 0.000106758 Function value and RMS = -10089.8745328281 0.0000402023 after 6911 LBFGS steps Proposed step size: 0.0000528673 New energy: -10089.8745328495 LBFGS step = 0.000052867 Function value and RMS = -10089.8745328495 0.0000227333 after 6912 LBFGS steps Proposed step size: 0.0000497891 New energy: -10089.8745327583 LBFGS step = 0.000049789 Function value and RMS = -10089.8745327583 0.0000169211 after 6913 LBFGS steps Proposed step size: 0.0000532223 New energy: -10089.8745328244 LBFGS step = 0.000053222 Function value and RMS = -10089.8745328244 0.0000226869 after 6914 LBFGS steps Proposed step size: 0.0001016935 New energy: -10089.8745327732 LBFGS step = 0.000101693 Function value and RMS = -10089.8745327732 0.0000321350 after 6915 LBFGS steps Proposed step size: 0.0000642494 New energy: -10089.8745328113 LBFGS step = 0.000064249 Function value and RMS = -10089.8745328113 0.0000204276 after 6916 LBFGS steps Proposed step size: 0.0000683565 New energy: -10089.8745327340 LBFGS step = 0.000068356 Function value and RMS = -10089.8745327340 0.0000183671 after 6917 LBFGS steps Proposed step size: 0.0000562180 New energy: -10089.8745328076 LBFGS step = 0.000056218 Function value and RMS = -10089.8745328076 0.0000247858 after 6918 LBFGS steps Proposed step size: 0.0000678468 New energy: -10089.8745328132 LBFGS step = 0.000067847 Function value and RMS = -10089.8745328132 0.0000211390 after 6919 LBFGS steps Proposed step size: 0.0000561409 New energy: -10089.8745327601 LBFGS step = 0.000056141 Function value and RMS = -10089.8745327601 0.0000200516 after 6920 LBFGS steps Proposed step size: 0.0000665493 New energy: -10089.8745328002 LBFGS step = 0.000066549 Function value and RMS = -10089.8745328002 0.0000246226 after 6921 LBFGS steps Proposed step size: 0.0000244858 New energy: -10089.8745328709 LBFGS step = 0.000024486 Function value and RMS = -10089.8745328709 0.0000184929 after 6922 LBFGS steps Proposed step size: 0.0000513747 New energy: -10089.8745328533 LBFGS step = 0.000051375 Function value and RMS = -10089.8745328533 0.0000192727 after 6923 LBFGS steps Proposed step size: 0.0000877230 New energy: -10089.8745328505 LBFGS step = 0.000087723 Function value and RMS = -10089.8745328505 0.0000291519 after 6924 LBFGS steps Proposed step size: 0.0000969320 New energy: -10089.8745327918 LBFGS step = 0.000096932 Function value and RMS = -10089.8745327918 0.0000209437 after 6925 LBFGS steps Proposed step size: 0.0000644183 New energy: -10089.8745327843 LBFGS step = 0.000064418 Function value and RMS = -10089.8745327843 0.0000189462 after 6926 LBFGS steps Proposed step size: 0.0000998010 New energy: -10089.8745328113 LBFGS step = 0.000099801 Function value and RMS = -10089.8745328113 0.0000237642 after 6927 LBFGS steps Proposed step size: 0.0000650853 New energy: -10089.8745328132 LBFGS step = 0.000065085 Function value and RMS = -10089.8745328132 0.0000277153 after 6928 LBFGS steps Proposed step size: 0.0000404328 New energy: -10089.8745327685 LBFGS step = 0.000040433 Function value and RMS = -10089.8745327685 0.0000193360 after 6929 LBFGS steps Proposed step size: 0.0000639202 New energy: -10089.8745327825 LBFGS step = 0.000063920 Function value and RMS = -10089.8745327825 0.0000190952 after 6930 LBFGS steps Proposed step size: 0.0000606727 New energy: -10089.8745328449 LBFGS step = 0.000060673 Function value and RMS = -10089.8745328449 0.0000217701 after 6931 LBFGS steps Proposed step size: 0.0001331900 New energy: -10089.8745328030 LBFGS step = 0.000133190 Function value and RMS = -10089.8745328030 0.0000247660 after 6932 LBFGS steps Proposed step size: 0.0001165225 New energy: -10089.8745328011 LBFGS step = 0.000116522 Function value and RMS = -10089.8745328011 0.0000248587 after 6933 LBFGS steps Proposed step size: 0.0000342697 New energy: -10089.8745328272 LBFGS step = 0.000034270 Function value and RMS = -10089.8745328272 0.0000190132 after 6934 LBFGS steps Proposed step size: 0.0000636283 New energy: -10089.8745328588 LBFGS step = 0.000063628 Function value and RMS = -10089.8745328588 0.0000231312 after 6935 LBFGS steps Proposed step size: 0.0000590304 New energy: -10089.8745328616 LBFGS step = 0.000059030 Function value and RMS = -10089.8745328616 0.0000270173 after 6936 LBFGS steps Proposed step size: 0.0000442378 New energy: -10089.8745327918 LBFGS step = 0.000044238 Function value and RMS = -10089.8745327918 0.0000204399 after 6937 LBFGS steps Proposed step size: 0.0001159247 New energy: -10089.8745328244 LBFGS step = 0.000115925 Function value and RMS = -10089.8745328244 0.0000234952 after 6938 LBFGS steps Proposed step size: 0.0000697417 New energy: -10089.8745328328 LBFGS step = 0.000069742 Function value and RMS = -10089.8745328328 0.0000269347 after 6939 LBFGS steps Proposed step size: 0.0000326694 New energy: -10089.8745327778 LBFGS step = 0.000032669 Function value and RMS = -10089.8745327778 0.0000202118 after 6940 LBFGS steps Proposed step size: 0.0000831245 New energy: -10089.8745328020 LBFGS step = 0.000083124 Function value and RMS = -10089.8745328020 0.0000215742 after 6941 LBFGS steps Proposed step size: 0.0000427434 New energy: -10089.8745328626 LBFGS step = 0.000042743 Function value and RMS = -10089.8745328626 0.0000258555 after 6942 LBFGS steps Proposed step size: 0.0000202589 New energy: -10089.8745328560 LBFGS step = 0.000020259 Function value and RMS = -10089.8745328560 0.0000199951 after 6943 LBFGS steps Proposed step size: 0.0000853111 New energy: -10089.8745328300 LBFGS step = 0.000085311 Function value and RMS = -10089.8745328300 0.0000197601 after 6944 LBFGS steps Proposed step size: 0.0000486301 New energy: -10089.8745328579 LBFGS step = 0.000048630 Function value and RMS = -10089.8745328579 0.0000276786 after 6945 LBFGS steps Proposed step size: 0.0000184703 New energy: -10089.8745328588 LBFGS step = 0.000018470 Function value and RMS = -10089.8745328588 0.0000201830 after 6946 LBFGS steps Proposed step size: 0.0000857361 New energy: -10089.8745328095 LBFGS step = 0.000085736 Function value and RMS = -10089.8745328095 0.0000168283 after 6947 LBFGS steps Proposed step size: 0.0000480399 New energy: -10089.8745328235 LBFGS step = 0.000048040 Function value and RMS = -10089.8745328235 0.0000218533 after 6948 LBFGS steps Proposed step size: 0.0000620694 New energy: -10089.8745327955 LBFGS step = 0.000062069 Function value and RMS = -10089.8745327955 0.0000200463 after 6949 LBFGS steps Proposed step size: 0.0001477619 New energy: -10089.8745327964 LBFGS step = 0.000147762 Function value and RMS = -10089.8745327964 0.0000638866 after 6950 LBFGS steps Proposed step size: 0.0000052276 New energy: -10089.8745328300 LBFGS step = 0.000005228 Function value and RMS = -10089.8745328300 0.0000175012 after 6951 LBFGS steps Proposed step size: 0.0000010617 New energy: -10089.8745328151 LBFGS step = 0.000001062 Function value and RMS = -10089.8745328151 0.0000133309 after 6952 LBFGS steps Proposed step size: 0.0000508280 New energy: -10089.8745328085 LBFGS step = 0.000050828 Function value and RMS = -10089.8745328085 0.0000180584 after 6953 LBFGS steps Proposed step size: 0.0000885248 New energy: -10089.8745328672 LBFGS step = 0.000088525 Function value and RMS = -10089.8745328672 0.0000279696 after 6954 LBFGS steps Proposed step size: 0.0001394792 New energy: -10089.8745328598 LBFGS step = 0.000139479 Function value and RMS = -10089.8745328598 0.0000223156 after 6955 LBFGS steps Proposed step size: 0.0000674347 New energy: -10089.8745329026 LBFGS step = 0.000067435 Function value and RMS = -10089.8745329026 0.0000172889 after 6956 LBFGS steps Proposed step size: 0.0000820043 New energy: -10089.8745328588 LBFGS step = 0.000082004 Function value and RMS = -10089.8745328588 0.0000194158 after 6957 LBFGS steps Proposed step size: 0.0000441898 New energy: -10089.8745328309 LBFGS step = 0.000044190 Function value and RMS = -10089.8745328309 0.0000232093 after 6958 LBFGS steps Proposed step size: 0.0000691287 New energy: -10089.8745328924 LBFGS step = 0.000069129 Function value and RMS = -10089.8745328924 0.0000214504 after 6959 LBFGS steps Proposed step size: 0.0000560946 New energy: -10089.8745328328 LBFGS step = 0.000056095 Function value and RMS = -10089.8745328328 0.0000224784 after 6960 LBFGS steps Proposed step size: 0.0000228933 New energy: -10089.8745328831 LBFGS step = 0.000022893 Function value and RMS = -10089.8745328831 0.0000191832 after 6961 LBFGS steps Proposed step size: 0.0000675002 New energy: -10089.8745328262 LBFGS step = 0.000067500 Function value and RMS = -10089.8745328262 0.0000210503 after 6962 LBFGS steps Proposed step size: 0.0000840674 New energy: -10089.8745328374 LBFGS step = 0.000084067 Function value and RMS = -10089.8745328374 0.0000316721 after 6963 LBFGS steps Proposed step size: 0.0000331598 New energy: -10089.8745328160 LBFGS step = 0.000033160 Function value and RMS = -10089.8745328160 0.0000197542 after 6964 LBFGS steps Proposed step size: 0.0000613622 New energy: -10089.8745328505 LBFGS step = 0.000061362 Function value and RMS = -10089.8745328505 0.0000182865 after 6965 LBFGS steps Proposed step size: 0.0000399554 New energy: -10089.8745328952 LBFGS step = 0.000039955 Function value and RMS = -10089.8745328952 0.0000211915 after 6966 LBFGS steps Proposed step size: 0.0001102357 New energy: -10089.8745328495 LBFGS step = 0.000110236 Function value and RMS = -10089.8745328495 0.0000354890 after 6967 LBFGS steps Proposed step size: 0.0000334244 New energy: -10089.8745328458 LBFGS step = 0.000033424 Function value and RMS = -10089.8745328458 0.0000217108 after 6968 LBFGS steps Proposed step size: 0.0000058632 New energy: -10089.8745328970 LBFGS step = 0.000005863 Function value and RMS = -10089.8745328970 0.0000182417 after 6969 LBFGS steps Proposed step size: 0.0000414109 New energy: -10089.8745328644 LBFGS step = 0.000041411 Function value and RMS = -10089.8745328644 0.0000200199 after 6970 LBFGS steps Proposed step size: 0.0000886789 New energy: -10089.8745327843 LBFGS step = 0.000088679 Function value and RMS = -10089.8745327843 0.0000406029 after 6971 LBFGS steps Proposed step size: 0.0000269384 New energy: -10089.8745328840 LBFGS step = 0.000026938 Function value and RMS = -10089.8745328840 0.0000195520 after 6972 LBFGS steps Proposed step size: 0.0000504200 New energy: -10089.8745328840 LBFGS step = 0.000050420 Function value and RMS = -10089.8745328840 0.0000160588 after 6973 LBFGS steps Proposed step size: 0.0000487621 New energy: -10089.8745328924 LBFGS step = 0.000048762 Function value and RMS = -10089.8745328924 0.0000194058 after 6974 LBFGS steps Proposed step size: 0.0000877077 New energy: -10089.8745329026 LBFGS step = 0.000087708 Function value and RMS = -10089.8745329026 0.0000226905 after 6975 LBFGS steps Proposed step size: 0.0001682673 New energy: -10089.8745328970 LBFGS step = 0.000168267 Function value and RMS = -10089.8745328970 0.0000832662 after 6976 LBFGS steps Proposed step size: 0.0000591268 New energy: -10089.8745329119 LBFGS step = 0.000059127 Function value and RMS = -10089.8745329119 0.0000165002 after 6977 LBFGS steps Proposed step size: 0.0000062808 New energy: -10089.8745328775 LBFGS step = 0.000006281 Function value and RMS = -10089.8745328775 0.0000135181 after 6978 LBFGS steps Proposed step size: 0.0000257190 New energy: -10089.8745328728 LBFGS step = 0.000025719 Function value and RMS = -10089.8745328728 0.0000183897 after 6979 LBFGS steps Proposed step size: 0.0000615424 New energy: -10089.8745328253 LBFGS step = 0.000061542 Function value and RMS = -10089.8745328253 0.0000245526 after 6980 LBFGS steps Proposed step size: 0.0001535704 New energy: -10089.8745328505 LBFGS step = 0.000153570 Function value and RMS = -10089.8745328505 0.0000360340 after 6981 LBFGS steps Proposed step size: 0.0000151842 New energy: -10089.8745329306 LBFGS step = 0.000015184 Function value and RMS = -10089.8745329306 0.0000158035 after 6982 LBFGS steps Proposed step size: 0.0000233752 New energy: -10089.8745328030 LBFGS step = 0.000023375 Function value and RMS = -10089.8745328030 0.0000183361 after 6983 LBFGS steps Proposed step size: 0.0000421142 New energy: -10089.8745329538 LBFGS step = 0.000042114 Function value and RMS = -10089.8745329538 0.0000226721 after 6984 LBFGS steps Proposed step size: 0.0000945600 New energy: -10089.8745328747 LBFGS step = 0.000094560 Function value and RMS = -10089.8745328747 0.0000579323 after 6985 LBFGS steps Proposed step size: 0.0000294209 New energy: -10089.8745329278 LBFGS step = 0.000029421 Function value and RMS = -10089.8745329278 0.0000199650 after 6986 LBFGS steps Proposed step size: 0.0000197407 New energy: -10089.8745329054 LBFGS step = 0.000019741 Function value and RMS = -10089.8745329054 0.0000148826 after 6987 LBFGS steps Proposed step size: 0.0000431479 New energy: -10089.8745329035 LBFGS step = 0.000043148 Function value and RMS = -10089.8745329035 0.0000202292 after 6988 LBFGS steps Proposed step size: 0.0000690860 New energy: -10089.8745329594 LBFGS step = 0.000069086 Function value and RMS = -10089.8745329594 0.0000233007 after 6989 LBFGS steps Proposed step size: 0.0001614956 New energy: -10089.8745328793 LBFGS step = 0.000161496 Function value and RMS = -10089.8745328793 0.0000776001 after 6990 LBFGS steps Proposed step size: 0.0000221298 New energy: -10089.8745328281 LBFGS step = 0.000022130 Function value and RMS = -10089.8745328281 0.0000171534 after 6991 LBFGS steps Proposed step size: 0.0000018476 New energy: -10089.8745329576 LBFGS step = 0.000001848 Function value and RMS = -10089.8745329576 0.0000134781 after 6992 LBFGS steps Proposed step size: 0.0000318030 New energy: -10089.8745328989 LBFGS step = 0.000031803 Function value and RMS = -10089.8745328989 0.0000184101 after 6993 LBFGS steps Proposed step size: 0.0000542750 New energy: -10089.8745329119 LBFGS step = 0.000054275 Function value and RMS = -10089.8745329119 0.0000212624 after 6994 LBFGS steps Proposed step size: 0.0001514636 New energy: -10089.8745328896 LBFGS step = 0.000151464 Function value and RMS = -10089.8745328896 0.0000822457 after 6995 LBFGS steps Proposed step size: 0.0000229269 New energy: -10089.8745328933 LBFGS step = 0.000022927 Function value and RMS = -10089.8745328933 0.0000160025 after 6996 LBFGS steps Proposed step size: 0.0000071467 New energy: -10089.8745329073 LBFGS step = 0.000007147 Function value and RMS = -10089.8745329073 0.0000126348 after 6997 LBFGS steps Proposed step size: 0.0000437440 New energy: -10089.8745329333 LBFGS step = 0.000043744 Function value and RMS = -10089.8745329333 0.0000176417 after 6998 LBFGS steps Proposed step size: 0.0000554502 New energy: -10089.8745328765 LBFGS step = 0.000055450 Function value and RMS = -10089.8745328765 0.0000218641 after 6999 LBFGS steps Proposed step size: 0.0001471678 New energy: -10089.8745329948 LBFGS step = 0.000147168 Function value and RMS = -10089.8745329948 0.0000487125 after 7000 LBFGS steps Proposed step size: 0.0000134942 New energy: -10089.8745328942 LBFGS step = 0.000013494 Function value and RMS = -10089.8745328942 0.0000153636 after 7001 LBFGS steps Proposed step size: 0.0000016746 New energy: -10089.8745329138 LBFGS step = 0.000001675 Function value and RMS = -10089.8745329138 0.0000150292 after 7002 LBFGS steps Proposed step size: 0.0000277709 New energy: -10089.8745328495 LBFGS step = 0.000027771 Function value and RMS = -10089.8745328495 0.0000192013 after 7003 LBFGS steps Proposed step size: 0.0000687126 New energy: -10089.8745328858 LBFGS step = 0.000068713 Function value and RMS = -10089.8745328858 0.0000345179 after 7004 LBFGS steps Proposed step size: 0.0000784851 New energy: -10089.8745328849 LBFGS step = 0.000078485 Function value and RMS = -10089.8745328849 0.0000184677 after 7005 LBFGS steps Proposed step size: 0.0000482971 New energy: -10089.8745328458 LBFGS step = 0.000048297 Function value and RMS = -10089.8745328458 0.0000147175 after 7006 LBFGS steps Proposed step size: 0.0000692241 New energy: -10089.8745329082 LBFGS step = 0.000069224 Function value and RMS = -10089.8745329082 0.0000230049 after 7007 LBFGS steps Proposed step size: 0.0000645820 New energy: -10089.8745328411 LBFGS step = 0.000064582 Function value and RMS = -10089.8745328411 0.0000298455 after 7008 LBFGS steps Proposed step size: 0.0000199091 New energy: -10089.8745328942 LBFGS step = 0.000019909 Function value and RMS = -10089.8745328942 0.0000198517 after 7009 LBFGS steps Proposed step size: 0.0000445718 New energy: -10089.8745328775 LBFGS step = 0.000044572 Function value and RMS = -10089.8745328775 0.0000182299 after 7010 LBFGS steps Proposed step size: 0.0000384241 New energy: -10089.8745329361 LBFGS step = 0.000038424 Function value and RMS = -10089.8745329361 0.0000239105 after 7011 LBFGS steps Proposed step size: 0.0000664458 New energy: -10089.8745328337 LBFGS step = 0.000066446 Function value and RMS = -10089.8745328337 0.0000222548 after 7012 LBFGS steps Proposed step size: 0.0001307675 New energy: -10089.8745328682 LBFGS step = 0.000130767 Function value and RMS = -10089.8745328682 0.0000566181 after 7013 LBFGS steps Proposed step size: 0.0000367185 New energy: -10089.8745329250 LBFGS step = 0.000036718 Function value and RMS = -10089.8745329250 0.0000174634 after 7014 LBFGS steps Proposed step size: 0.0000068932 New energy: -10089.8745329436 LBFGS step = 0.000006893 Function value and RMS = -10089.8745329436 0.0000144201 after 7015 LBFGS steps Proposed step size: 0.0000382354 New energy: -10089.8745328905 LBFGS step = 0.000038235 Function value and RMS = -10089.8745328905 0.0000186082 after 7016 LBFGS steps Proposed step size: 0.0000773223 New energy: -10089.8745329166 LBFGS step = 0.000077322 Function value and RMS = -10089.8745329166 0.0000390821 after 7017 LBFGS steps Proposed step size: 0.0000547299 New energy: -10089.8745329008 LBFGS step = 0.000054730 Function value and RMS = -10089.8745329008 0.0000193718 after 7018 LBFGS steps Proposed step size: 0.0000529136 New energy: -10089.8745328998 LBFGS step = 0.000052914 Function value and RMS = -10089.8745328998 0.0000142724 after 7019 LBFGS steps Proposed step size: 0.0000529259 New energy: -10089.8745328942 LBFGS step = 0.000052926 Function value and RMS = -10089.8745328942 0.0000185997 after 7020 LBFGS steps Proposed step size: 0.0000886487 New energy: -10089.8745329436 LBFGS step = 0.000088649 Function value and RMS = -10089.8745329436 0.0000375668 after 7021 LBFGS steps Proposed step size: 0.0000275265 New energy: -10089.8745329166 LBFGS step = 0.000027526 Function value and RMS = -10089.8745329166 0.0000181373 after 7022 LBFGS steps Proposed step size: 0.0000243791 New energy: -10089.8745329697 LBFGS step = 0.000024379 Function value and RMS = -10089.8745329697 0.0000157334 after 7023 LBFGS steps Proposed step size: 0.0000366071 New energy: -10089.8745329659 LBFGS step = 0.000036607 Function value and RMS = -10089.8745329659 0.0000184439 after 7024 LBFGS steps Proposed step size: 0.0000871433 New energy: -10089.8745329259 LBFGS step = 0.000087143 Function value and RMS = -10089.8745329259 0.0000343542 after 7025 LBFGS steps Proposed step size: 0.0000762775 New energy: -10089.8745329762 LBFGS step = 0.000076278 Function value and RMS = -10089.8745329762 0.0000179404 after 7026 LBFGS steps Proposed step size: 0.0000303303 New energy: -10089.8745328411 LBFGS step = 0.000030330 Function value and RMS = -10089.8745328411 0.0000140790 after 7027 LBFGS steps Proposed step size: 0.0000534057 New energy: -10089.8745329250 LBFGS step = 0.000053406 Function value and RMS = -10089.8745329250 0.0000234355 after 7028 LBFGS steps Proposed step size: 0.0000452234 New energy: -10089.8745329902 LBFGS step = 0.000045223 Function value and RMS = -10089.8745329902 0.0000228005 after 7029 LBFGS steps Proposed step size: 0.0000272022 New energy: -10089.8745329808 LBFGS step = 0.000027202 Function value and RMS = -10089.8745329808 0.0000180217 after 7030 LBFGS steps Proposed step size: 0.0000915134 New energy: -10089.8745329203 LBFGS step = 0.000091513 Function value and RMS = -10089.8745329203 0.0000279245 after 7031 LBFGS steps Proposed step size: 0.0000492557 New energy: -10089.8745329892 LBFGS step = 0.000049256 Function value and RMS = -10089.8745329892 0.0000261092 after 7032 LBFGS steps Proposed step size: 0.0000034849 New energy: -10089.8745329976 LBFGS step = 0.000003485 Function value and RMS = -10089.8745329976 0.0000181552 after 7033 LBFGS steps Proposed step size: 0.0000629594 New energy: -10089.8745329073 LBFGS step = 0.000062959 Function value and RMS = -10089.8745329073 0.0000170124 after 7034 LBFGS steps Proposed step size: 0.0000479679 New energy: -10089.8745329129 LBFGS step = 0.000047968 Function value and RMS = -10089.8745329129 0.0000193022 after 7035 LBFGS steps Proposed step size: 0.0001797994 New energy: -10089.8745329576 LBFGS step = 0.000179799 Function value and RMS = -10089.8745329576 0.0000626812 after 7036 LBFGS steps Proposed step size: 0.0000058607 New energy: -10089.8745329557 LBFGS step = 0.000005861 Function value and RMS = -10089.8745329557 0.0000162169 after 7037 LBFGS steps Proposed step size: 0.0000022837 New energy: -10089.8745329455 LBFGS step = 0.000002284 Function value and RMS = -10089.8745329455 0.0000141930 after 7038 LBFGS steps Proposed step size: 0.0000385366 New energy: -10089.8745329333 LBFGS step = 0.000038537 Function value and RMS = -10089.8745329333 0.0000192821 after 7039 LBFGS steps Proposed step size: 0.0001072890 New energy: -10089.8745329389 LBFGS step = 0.000107289 Function value and RMS = -10089.8745329389 0.0000538551 after 7040 LBFGS steps Proposed step size: 0.0000073801 New energy: -10089.8745329678 LBFGS step = 0.000007380 Function value and RMS = -10089.8745329678 0.0000190929 after 7041 LBFGS steps Proposed step size: 0.0000323542 New energy: -10089.8745329576 LBFGS step = 0.000032354 Function value and RMS = -10089.8745329576 0.0000132060 after 7042 LBFGS steps Proposed step size: 0.0000590990 New energy: -10089.8745329836 LBFGS step = 0.000059099 Function value and RMS = -10089.8745329836 0.0000176231 after 7043 LBFGS steps Proposed step size: 0.0000732752 New energy: -10089.8745329566 LBFGS step = 0.000073275 Function value and RMS = -10089.8745329566 0.0000203650 after 7044 LBFGS steps Proposed step size: 0.0001986242 New energy: -10089.8745329250 LBFGS step = 0.000198624 Function value and RMS = -10089.8745329250 0.0000819394 after 7045 LBFGS steps Proposed step size: 0.0000346199 New energy: -10089.8745329678 LBFGS step = 0.000034620 Function value and RMS = -10089.8745329678 0.0000185771 after 7046 LBFGS steps Proposed step size: 0.0000074945 New energy: -10089.8745329846 LBFGS step = 0.000007494 Function value and RMS = -10089.8745329846 0.0000134312 after 7047 LBFGS steps Proposed step size: 0.0000316237 New energy: -10089.8745329129 LBFGS step = 0.000031624 Function value and RMS = -10089.8745329129 0.0000174887 after 7048 LBFGS steps Proposed step size: 0.0000699653 New energy: -10089.8745329855 LBFGS step = 0.000069965 Function value and RMS = -10089.8745329855 0.0000211269 after 7049 LBFGS steps Proposed step size: 0.0002051411 New energy: -10089.8745329333 LBFGS step = 0.000205141 Function value and RMS = -10089.8745329333 0.0000739183 after 7050 LBFGS steps Proposed step size: 0.0000354571 New energy: -10089.8745329548 LBFGS step = 0.000035457 Function value and RMS = -10089.8745329548 0.0000155661 after 7051 LBFGS steps Proposed step size: 0.0000083312 New energy: -10089.8745329818 LBFGS step = 0.000008331 Function value and RMS = -10089.8745329818 0.0000127671 after 7052 LBFGS steps Proposed step size: 0.0000504086 New energy: -10089.8745329306 LBFGS step = 0.000050409 Function value and RMS = -10089.8745329306 0.0000172265 after 7053 LBFGS steps Proposed step size: 0.0000630401 New energy: -10089.8745329399 LBFGS step = 0.000063040 Function value and RMS = -10089.8745329399 0.0000262609 after 7054 LBFGS steps Proposed step size: 0.0001122272 New energy: -10089.8745329995 LBFGS step = 0.000112227 Function value and RMS = -10089.8745329995 0.0000228450 after 7055 LBFGS steps Proposed step size: 0.0000218926 New energy: -10089.8745329613 LBFGS step = 0.000021893 Function value and RMS = -10089.8745329613 0.0000144294 after 7056 LBFGS steps Proposed step size: 0.0000246333 New energy: -10089.8745329482 LBFGS step = 0.000024633 Function value and RMS = -10089.8745329482 0.0000175378 after 7057 LBFGS steps Proposed step size: 0.0000391456 New energy: -10089.8745329930 LBFGS step = 0.000039146 Function value and RMS = -10089.8745329930 0.0000219546 after 7058 LBFGS steps Proposed step size: 0.0000835916 New energy: -10089.8745329669 LBFGS step = 0.000083592 Function value and RMS = -10089.8745329669 0.0000184505 after 7059 LBFGS steps Proposed step size: 0.0000897139 New energy: -10089.8745329939 LBFGS step = 0.000089714 Function value and RMS = -10089.8745329939 0.0000384761 after 7060 LBFGS steps Proposed step size: 0.0000254754 New energy: -10089.8745330004 LBFGS step = 0.000025475 Function value and RMS = -10089.8745330004 0.0000183125 after 7061 LBFGS steps Proposed step size: 0.0000229243 New energy: -10089.8745329548 LBFGS step = 0.000022924 Function value and RMS = -10089.8745329548 0.0000168846 after 7062 LBFGS steps Proposed step size: 0.0000442578 New energy: -10089.8745329687 LBFGS step = 0.000044258 Function value and RMS = -10089.8745329687 0.0000194789 after 7063 LBFGS steps Proposed step size: 0.0000902308 New energy: -10089.8745329902 LBFGS step = 0.000090231 Function value and RMS = -10089.8745329902 0.0000306678 after 7064 LBFGS steps Proposed step size: 0.0001167053 New energy: -10089.8745329669 LBFGS step = 0.000116705 Function value and RMS = -10089.8745329669 0.0000234508 after 7065 LBFGS steps Proposed step size: 0.0000161214 New energy: -10089.8745330339 LBFGS step = 0.000016121 Function value and RMS = -10089.8745330339 0.0000154604 after 7066 LBFGS steps Proposed step size: 0.0000327287 New energy: -10089.8745329678 LBFGS step = 0.000032729 Function value and RMS = -10089.8745329678 0.0000199761 after 7067 LBFGS steps Proposed step size: 0.0000460630 New energy: -10089.8745329678 LBFGS step = 0.000046063 Function value and RMS = -10089.8745329678 0.0000267823 after 7068 LBFGS steps Proposed step size: 0.0000585062 New energy: -10089.8745330218 LBFGS step = 0.000058506 Function value and RMS = -10089.8745330218 0.0000220175 after 7069 LBFGS steps Proposed step size: 0.0001445670 New energy: -10089.8745329631 LBFGS step = 0.000144567 Function value and RMS = -10089.8745329631 0.0000433134 after 7070 LBFGS steps Proposed step size: 0.0000466483 New energy: -10089.8745330395 LBFGS step = 0.000046648 Function value and RMS = -10089.8745330395 0.0000197636 after 7071 LBFGS steps Proposed step size: 0.0000042271 New energy: -10089.8745329892 LBFGS step = 0.000004227 Function value and RMS = -10089.8745329892 0.0000166113 after 7072 LBFGS steps Proposed step size: 0.0000408081 New energy: -10089.8745329222 LBFGS step = 0.000040808 Function value and RMS = -10089.8745329222 0.0000248044 after 7073 LBFGS steps Proposed step size: 0.0000883364 New energy: -10089.8745330516 LBFGS step = 0.000088336 Function value and RMS = -10089.8745330516 0.0000380431 after 7074 LBFGS steps Proposed step size: 0.0000152948 New energy: -10089.8745329799 LBFGS step = 0.000015295 Function value and RMS = -10089.8745329799 0.0000198353 after 7075 LBFGS steps Proposed step size: 0.0000582859 New energy: -10089.8745330209 LBFGS step = 0.000058286 Function value and RMS = -10089.8745330209 0.0000157434 after 7076 LBFGS steps Proposed step size: 0.0000601251 New energy: -10089.8745330414 LBFGS step = 0.000060125 Function value and RMS = -10089.8745330414 0.0000196486 after 7077 LBFGS steps Proposed step size: 0.0001028781 New energy: -10089.8745330377 LBFGS step = 0.000102878 Function value and RMS = -10089.8745330377 0.0000258719 after 7078 LBFGS steps Proposed step size: 0.0001915835 New energy: -10089.8745329892 LBFGS step = 0.000191583 Function value and RMS = -10089.8745329892 0.0000713016 after 7079 LBFGS steps Proposed step size: 0.0000773782 New energy: -10089.8745329874 LBFGS step = 0.000077378 Function value and RMS = -10089.8745329874 0.0000148823 after 7080 LBFGS steps Proposed step size: 0.0000110361 New energy: -10089.8745330470 LBFGS step = 0.000011036 Function value and RMS = -10089.8745330470 0.0000129968 after 7081 LBFGS steps Proposed step size: 0.0000121020 New energy: -10089.8745330255 LBFGS step = 0.000012102 Function value and RMS = -10089.8745330255 0.0000177137 after 7082 LBFGS steps Proposed step size: 0.0000594515 New energy: -10089.8745329846 LBFGS step = 0.000059452 Function value and RMS = -10089.8745329846 0.0000305664 after 7083 LBFGS steps Proposed step size: 0.0000957548 New energy: -10089.8745329827 LBFGS step = 0.000095755 Function value and RMS = -10089.8745329827 0.0000203706 after 7084 LBFGS steps Proposed step size: 0.0000595885 New energy: -10089.8745329753 LBFGS step = 0.000059588 Function value and RMS = -10089.8745329753 0.0000144376 after 7085 LBFGS steps Proposed step size: 0.0000924176 New energy: -10089.8745330377 LBFGS step = 0.000092418 Function value and RMS = -10089.8745330377 0.0000242026 after 7086 LBFGS steps Proposed step size: 0.0000544425 New energy: -10089.8745330032 LBFGS step = 0.000054442 Function value and RMS = -10089.8745330032 0.0000271434 after 7087 LBFGS steps Proposed step size: 0.0000054364 New energy: -10089.8745330321 LBFGS step = 0.000005436 Function value and RMS = -10089.8745330321 0.0000189861 after 7088 LBFGS steps Proposed step size: 0.0000262977 New energy: -10089.8745329976 LBFGS step = 0.000026298 Function value and RMS = -10089.8745329976 0.0000178670 after 7089 LBFGS steps Proposed step size: 0.0000377385 New energy: -10089.8745329892 LBFGS step = 0.000037739 Function value and RMS = -10089.8745329892 0.0000254117 after 7090 LBFGS steps Proposed step size: 0.0000407507 New energy: -10089.8745329902 LBFGS step = 0.000040751 Function value and RMS = -10089.8745329902 0.0000222447 after 7091 LBFGS steps Proposed step size: 0.0001538530 New energy: -10089.8745330060 LBFGS step = 0.000153853 Function value and RMS = -10089.8745330060 0.0000514638 after 7092 LBFGS steps Proposed step size: 0.0000498131 New energy: -10089.8745329753 LBFGS step = 0.000049813 Function value and RMS = -10089.8745329753 0.0000184045 after 7093 LBFGS steps Proposed step size: 0.0000135882 New energy: -10089.8745329818 LBFGS step = 0.000013588 Function value and RMS = -10089.8745329818 0.0000144241 after 7094 LBFGS steps Proposed step size: 0.0000219295 New energy: -10089.8745330088 LBFGS step = 0.000021930 Function value and RMS = -10089.8745330088 0.0000212368 after 7095 LBFGS steps Proposed step size: 0.0001054790 New energy: -10089.8745330023 LBFGS step = 0.000105479 Function value and RMS = -10089.8745330023 0.0000420721 after 7096 LBFGS steps Proposed step size: 0.0000037141 New energy: -10089.8745330516 LBFGS step = 0.000003714 Function value and RMS = -10089.8745330516 0.0000167665 after 7097 LBFGS steps Proposed step size: 0.0000342214 New energy: -10089.8745330237 LBFGS step = 0.000034221 Function value and RMS = -10089.8745330237 0.0000129818 after 7098 LBFGS steps Proposed step size: 0.0000669723 New energy: -10089.8745330134 LBFGS step = 0.000066972 Function value and RMS = -10089.8745330134 0.0000181659 after 7099 LBFGS steps Proposed step size: 0.0000748505 New energy: -10089.8745329855 LBFGS step = 0.000074851 Function value and RMS = -10089.8745329855 0.0000233574 after 7100 LBFGS steps Proposed step size: 0.0001538951 New energy: -10089.8745330153 LBFGS step = 0.000153895 Function value and RMS = -10089.8745330153 0.0000430781 after 7101 LBFGS steps Proposed step size: 0.0000333387 New energy: -10089.8745330507 LBFGS step = 0.000033339 Function value and RMS = -10089.8745330507 0.0000142577 after 7102 LBFGS steps Proposed step size: 0.0000139477 New energy: -10089.8745330228 LBFGS step = 0.000013948 Function value and RMS = -10089.8745330228 0.0000144896 after 7103 LBFGS steps Proposed step size: 0.0000189436 New energy: -10089.8745330172 LBFGS step = 0.000018944 Function value and RMS = -10089.8745330172 0.0000188815 after 7104 LBFGS steps Proposed step size: 0.0000786293 New energy: -10089.8745330209 LBFGS step = 0.000078629 Function value and RMS = -10089.8745330209 0.0000385316 after 7105 LBFGS steps Proposed step size: 0.0000760917 New energy: -10089.8745329902 LBFGS step = 0.000076092 Function value and RMS = -10089.8745329902 0.0000178123 after 7106 LBFGS steps Proposed step size: 0.0000644885 New energy: -10089.8745330386 LBFGS step = 0.000064488 Function value and RMS = -10089.8745330386 0.0000133721 after 7107 LBFGS steps Proposed step size: 0.0000688590 New energy: -10089.8745330349 LBFGS step = 0.000068859 Function value and RMS = -10089.8745330349 0.0000168211 after 7108 LBFGS steps Proposed step size: 0.0000750907 New energy: -10089.8745330879 LBFGS step = 0.000075091 Function value and RMS = -10089.8745330879 0.0000304548 after 7109 LBFGS steps Proposed step size: 0.0000324838 New energy: -10089.8745330619 LBFGS step = 0.000032484 Function value and RMS = -10089.8745330619 0.0000174953 after 7110 LBFGS steps Proposed step size: 0.0000093020 New energy: -10089.8745330358 LBFGS step = 0.000009302 Function value and RMS = -10089.8745330358 0.0000138862 after 7111 LBFGS steps Proposed step size: 0.0000161794 New energy: -10089.8745330675 LBFGS step = 0.000016179 Function value and RMS = -10089.8745330675 0.0000189048 after 7112 LBFGS steps Proposed step size: 0.0000410228 New energy: -10089.8745330600 LBFGS step = 0.000041023 Function value and RMS = -10089.8745330600 0.0000245799 after 7113 LBFGS steps Proposed step size: 0.0000424001 New energy: -10089.8745330125 LBFGS step = 0.000042400 Function value and RMS = -10089.8745330125 0.0000161864 after 7114 LBFGS steps Proposed step size: 0.0000751317 New energy: -10089.8745330516 LBFGS step = 0.000075132 Function value and RMS = -10089.8745330516 0.0000163204 after 7115 LBFGS steps Proposed step size: 0.0000493178 New energy: -10089.8745330647 LBFGS step = 0.000049318 Function value and RMS = -10089.8745330647 0.0000234395 after 7116 LBFGS steps Proposed step size: 0.0000237864 New energy: -10089.8745330265 LBFGS step = 0.000023786 Function value and RMS = -10089.8745330265 0.0000172490 after 7117 LBFGS steps Proposed step size: 0.0000426947 New energy: -10089.8745330153 LBFGS step = 0.000042695 Function value and RMS = -10089.8745330153 0.0000162979 after 7118 LBFGS steps Proposed step size: 0.0000268434 New energy: -10089.8745330535 LBFGS step = 0.000026843 Function value and RMS = -10089.8745330535 0.0000266442 after 7119 LBFGS steps Proposed step size: 0.0000126178 New energy: -10089.8745331317 LBFGS step = 0.000012618 Function value and RMS = -10089.8745331317 0.0000174266 after 7120 LBFGS steps Proposed step size: 0.0000338311 New energy: -10089.8745330684 LBFGS step = 0.000033831 Function value and RMS = -10089.8745330684 0.0000147426 after 7121 LBFGS steps Proposed step size: 0.0000400897 New energy: -10089.8745330526 LBFGS step = 0.000040090 Function value and RMS = -10089.8745330526 0.0000184978 after 7122 LBFGS steps Proposed step size: 0.0000843825 New energy: -10089.8745330162 LBFGS step = 0.000084382 Function value and RMS = -10089.8745330162 0.0000248418 after 7123 LBFGS steps Proposed step size: 0.0000345426 New energy: -10089.8745330134 LBFGS step = 0.000034543 Function value and RMS = -10089.8745330134 0.0000154912 after 7124 LBFGS steps Proposed step size: 0.0000227142 New energy: -10089.8745331010 LBFGS step = 0.000022714 Function value and RMS = -10089.8745331010 0.0000157097 after 7125 LBFGS steps Proposed step size: 0.0000333970 New energy: -10089.8745330125 LBFGS step = 0.000033397 Function value and RMS = -10089.8745330125 0.0000208695 after 7126 LBFGS steps Proposed step size: 0.0000549897 New energy: -10089.8745330339 LBFGS step = 0.000054990 Function value and RMS = -10089.8745330339 0.0000257786 after 7127 LBFGS steps Proposed step size: 0.0000272424 New energy: -10089.8745330963 LBFGS step = 0.000027242 Function value and RMS = -10089.8745330963 0.0000161089 after 7128 LBFGS steps Proposed step size: 0.0000421035 New energy: -10089.8745330824 LBFGS step = 0.000042104 Function value and RMS = -10089.8745330824 0.0000161406 after 7129 LBFGS steps Proposed step size: 0.0000387479 New energy: -10089.8745330330 LBFGS step = 0.000038748 Function value and RMS = -10089.8745330330 0.0000198596 after 7130 LBFGS steps Proposed step size: 0.0000688917 New energy: -10089.8745330730 LBFGS step = 0.000068892 Function value and RMS = -10089.8745330730 0.0000214954 after 7131 LBFGS steps Proposed step size: 0.0000394944 New energy: -10089.8745330274 LBFGS step = 0.000039494 Function value and RMS = -10089.8745330274 0.0000182540 after 7132 LBFGS steps Proposed step size: 0.0000137611 New energy: -10089.8745330200 LBFGS step = 0.000013761 Function value and RMS = -10089.8745330200 0.0000161698 after 7133 LBFGS steps Proposed step size: 0.0000280104 New energy: -10089.8745330712 LBFGS step = 0.000028010 Function value and RMS = -10089.8745330712 0.0000199156 after 7134 LBFGS steps Proposed step size: 0.0000527278 New energy: -10089.8745330693 LBFGS step = 0.000052728 Function value and RMS = -10089.8745330693 0.0000322961 after 7135 LBFGS steps Proposed step size: 0.0000209818 New energy: -10089.8745330423 LBFGS step = 0.000020982 Function value and RMS = -10089.8745330423 0.0000170465 after 7136 LBFGS steps Proposed step size: 0.0000407578 New energy: -10089.8745331010 LBFGS step = 0.000040758 Function value and RMS = -10089.8745331010 0.0000157339 after 7137 LBFGS steps Proposed step size: 0.0000347398 New energy: -10089.8745330703 LBFGS step = 0.000034740 Function value and RMS = -10089.8745330703 0.0000181061 after 7138 LBFGS steps Proposed step size: 0.0000808017 New energy: -10089.8745331131 LBFGS step = 0.000080802 Function value and RMS = -10089.8745331131 0.0000450462 after 7139 LBFGS steps Proposed step size: 0.0000243684 New energy: -10089.8745331001 LBFGS step = 0.000024368 Function value and RMS = -10089.8745331001 0.0000157516 after 7140 LBFGS steps Proposed step size: 0.0000019943 New energy: -10089.8745329995 LBFGS step = 0.000001994 Function value and RMS = -10089.8745329995 0.0000129189 after 7141 LBFGS steps Proposed step size: 0.0000165887 New energy: -10089.8745330526 LBFGS step = 0.000016589 Function value and RMS = -10089.8745330526 0.0000172128 after 7142 LBFGS steps Proposed step size: 0.0000434358 New energy: -10089.8745331345 LBFGS step = 0.000043436 Function value and RMS = -10089.8745331345 0.0000248313 after 7143 LBFGS steps Proposed step size: 0.0000668286 New energy: -10089.8745330339 LBFGS step = 0.000066829 Function value and RMS = -10089.8745330339 0.0000193782 after 7144 LBFGS steps Proposed step size: 0.0000324242 New energy: -10089.8745330581 LBFGS step = 0.000032424 Function value and RMS = -10089.8745330581 0.0000134181 after 7145 LBFGS steps Proposed step size: 0.0000474529 New energy: -10089.8745330563 LBFGS step = 0.000047453 Function value and RMS = -10089.8745330563 0.0000191472 after 7146 LBFGS steps Proposed step size: 0.0000362733 New energy: -10089.8745330591 LBFGS step = 0.000036273 Function value and RMS = -10089.8745330591 0.0000256863 after 7147 LBFGS steps Proposed step size: 0.0000245267 New energy: -10089.8745330879 LBFGS step = 0.000024527 Function value and RMS = -10089.8745330879 0.0000183305 after 7148 LBFGS steps Proposed step size: 0.0000541308 New energy: -10089.8745331708 LBFGS step = 0.000054131 Function value and RMS = -10089.8745331708 0.0000185288 after 7149 LBFGS steps Proposed step size: 0.0000320206 New energy: -10089.8745331094 LBFGS step = 0.000032021 Function value and RMS = -10089.8745331094 0.0000215995 after 7150 LBFGS steps Proposed step size: 0.0000313574 New energy: -10089.8745330563 LBFGS step = 0.000031357 Function value and RMS = -10089.8745330563 0.0000192838 after 7151 LBFGS steps Proposed step size: 0.0001219050 New energy: -10089.8745330954 LBFGS step = 0.000121905 Function value and RMS = -10089.8745330954 0.0000581182 after 7152 LBFGS steps Proposed step size: 0.0000101085 New energy: -10089.8745331289 LBFGS step = 0.000010109 Function value and RMS = -10089.8745331289 0.0000154277 after 7153 LBFGS steps Proposed step size: 0.0000024881 New energy: -10089.8745331047 LBFGS step = 0.000002488 Function value and RMS = -10089.8745331047 0.0000132848 after 7154 LBFGS steps Proposed step size: 0.0000484754 New energy: -10089.8745331094 LBFGS step = 0.000048475 Function value and RMS = -10089.8745331094 0.0000186776 after 7155 LBFGS steps Proposed step size: 0.0000970840 New energy: -10089.8745330656 LBFGS step = 0.000097084 Function value and RMS = -10089.8745330656 0.0000566616 after 7156 LBFGS steps Proposed step size: 0.0000151011 New energy: -10089.8745330768 LBFGS step = 0.000015101 Function value and RMS = -10089.8745330768 0.0000159921 after 7157 LBFGS steps Proposed step size: 0.0000153636 New energy: -10089.8745330898 LBFGS step = 0.000015364 Function value and RMS = -10089.8745330898 0.0000117663 after 7158 LBFGS steps Proposed step size: 0.0000543461 New energy: -10089.8745331513 LBFGS step = 0.000054346 Function value and RMS = -10089.8745331513 0.0000162297 after 7159 LBFGS steps Proposed step size: 0.0000545591 New energy: -10089.8745330852 LBFGS step = 0.000054559 Function value and RMS = -10089.8745330852 0.0000187855 after 7160 LBFGS steps Proposed step size: 0.0001386914 New energy: -10089.8745331494 LBFGS step = 0.000138691 Function value and RMS = -10089.8745331494 0.0000723864 after 7161 LBFGS steps Proposed step size: 0.0000248728 New energy: -10089.8745330572 LBFGS step = 0.000024873 Function value and RMS = -10089.8745330572 0.0000162283 after 7162 LBFGS steps Proposed step size: 0.0000038093 New energy: -10089.8745331625 LBFGS step = 0.000003809 Function value and RMS = -10089.8745331625 0.0000117511 after 7163 LBFGS steps Proposed step size: 0.0000254716 New energy: -10089.8745330656 LBFGS step = 0.000025472 Function value and RMS = -10089.8745330656 0.0000162512 after 7164 LBFGS steps Proposed step size: 0.0000536126 New energy: -10089.8745330693 LBFGS step = 0.000053613 Function value and RMS = -10089.8745330693 0.0000186786 after 7165 LBFGS steps Proposed step size: 0.0001576596 New energy: -10089.8745331056 LBFGS step = 0.000157660 Function value and RMS = -10089.8745331056 0.0000786547 after 7166 LBFGS steps Proposed step size: 0.0000266088 New energy: -10089.8745331680 LBFGS step = 0.000026609 Function value and RMS = -10089.8745331680 0.0000141387 after 7167 LBFGS steps Proposed step size: 0.0000079246 New energy: -10089.8745330861 LBFGS step = 0.000007925 Function value and RMS = -10089.8745330861 0.0000112205 after 7168 LBFGS steps Proposed step size: 0.0000403276 New energy: -10089.8745330675 LBFGS step = 0.000040328 Function value and RMS = -10089.8745330675 0.0000146869 after 7169 LBFGS steps Proposed step size: 0.0000460447 New energy: -10089.8745330796 LBFGS step = 0.000046045 Function value and RMS = -10089.8745330796 0.0000219870 after 7170 LBFGS steps Proposed step size: 0.0000813481 New energy: -10089.8745330973 LBFGS step = 0.000081348 Function value and RMS = -10089.8745330973 0.0000187520 after 7171 LBFGS steps Proposed step size: 0.0000168228 New energy: -10089.8745331168 LBFGS step = 0.000016823 Function value and RMS = -10089.8745331168 0.0000130880 after 7172 LBFGS steps Proposed step size: 0.0000234864 New energy: -10089.8745330963 LBFGS step = 0.000023486 Function value and RMS = -10089.8745330963 0.0000172057 after 7173 LBFGS steps Proposed step size: 0.0000367168 New energy: -10089.8745330945 LBFGS step = 0.000036717 Function value and RMS = -10089.8745330945 0.0000228702 after 7174 LBFGS steps Proposed step size: 0.0000514076 New energy: -10089.8745330330 LBFGS step = 0.000051408 Function value and RMS = -10089.8745330330 0.0000168745 after 7175 LBFGS steps Proposed step size: 0.0000858281 New energy: -10089.8745331587 LBFGS step = 0.000085828 Function value and RMS = -10089.8745331587 0.0000293771 after 7176 LBFGS steps Proposed step size: 0.0000507589 New energy: -10089.8745330935 LBFGS step = 0.000050759 Function value and RMS = -10089.8745330935 0.0000183717 after 7177 LBFGS steps Proposed step size: 0.0000080674 New energy: -10089.8745331066 LBFGS step = 0.000008067 Function value and RMS = -10089.8745331066 0.0000163584 after 7178 LBFGS steps Proposed step size: 0.0000567095 New energy: -10089.8745331140 LBFGS step = 0.000056709 Function value and RMS = -10089.8745331140 0.0000330682 after 7179 LBFGS steps Proposed step size: 0.0000554006 New energy: -10089.8745331159 LBFGS step = 0.000055401 Function value and RMS = -10089.8745331159 0.0000242231 after 7180 LBFGS steps Proposed step size: 0.0000053488 New energy: -10089.8745330926 LBFGS step = 0.000005349 Function value and RMS = -10089.8745330926 0.0000145814 after 7181 LBFGS steps Proposed step size: 0.0000386618 New energy: -10089.8745330749 LBFGS step = 0.000038662 Function value and RMS = -10089.8745330749 0.0000122285 after 7182 LBFGS steps Proposed step size: 0.0000530488 New energy: -10089.8745331001 LBFGS step = 0.000053049 Function value and RMS = -10089.8745331001 0.0000190936 after 7183 LBFGS steps Proposed step size: 0.0000876165 New energy: -10089.8745330991 LBFGS step = 0.000087616 Function value and RMS = -10089.8745330991 0.0000219108 after 7184 LBFGS steps Proposed step size: 0.0000364837 New energy: -10089.8745331010 LBFGS step = 0.000036484 Function value and RMS = -10089.8745331010 0.0000155525 after 7185 LBFGS steps Proposed step size: 0.0000349220 New energy: -10089.8745331010 LBFGS step = 0.000034922 Function value and RMS = -10089.8745331010 0.0000162305 after 7186 LBFGS steps Proposed step size: 0.0000332091 New energy: -10089.8745331438 LBFGS step = 0.000033209 Function value and RMS = -10089.8745331438 0.0000236062 after 7187 LBFGS steps Proposed step size: 0.0000376400 New energy: -10089.8745331243 LBFGS step = 0.000037640 Function value and RMS = -10089.8745331243 0.0000170694 after 7188 LBFGS steps Proposed step size: 0.0000587381 New energy: -10089.8745330740 LBFGS step = 0.000058738 Function value and RMS = -10089.8745330740 0.0000177895 after 7189 LBFGS steps Proposed step size: 0.0000496803 New energy: -10089.8745331252 LBFGS step = 0.000049680 Function value and RMS = -10089.8745331252 0.0000206720 after 7190 LBFGS steps Proposed step size: 0.0000376894 New energy: -10089.8745331271 LBFGS step = 0.000037689 Function value and RMS = -10089.8745331271 0.0000171266 after 7191 LBFGS steps Proposed step size: 0.0000605773 New energy: -10089.8745331578 LBFGS step = 0.000060577 Function value and RMS = -10089.8745331578 0.0000167350 after 7192 LBFGS steps Proposed step size: 0.0000306403 New energy: -10089.8745331159 LBFGS step = 0.000030640 Function value and RMS = -10089.8745331159 0.0000178682 after 7193 LBFGS steps Proposed step size: 0.0000271704 New energy: -10089.8745331382 LBFGS step = 0.000027170 Function value and RMS = -10089.8745331382 0.0000168692 after 7194 LBFGS steps Proposed step size: 0.0000620126 New energy: -10089.8745330777 LBFGS step = 0.000062013 Function value and RMS = -10089.8745330777 0.0000272385 after 7195 LBFGS steps Proposed step size: 0.0000326987 New energy: -10089.8745330544 LBFGS step = 0.000032699 Function value and RMS = -10089.8745330544 0.0000172099 after 7196 LBFGS steps Proposed step size: 0.0000229290 New energy: -10089.8745331662 LBFGS step = 0.000022929 Function value and RMS = -10089.8745331662 0.0000157295 after 7197 LBFGS steps Proposed step size: 0.0000535167 New energy: -10089.8745331531 LBFGS step = 0.000053517 Function value and RMS = -10089.8745331531 0.0000191017 after 7198 LBFGS steps Proposed step size: 0.0000714861 New energy: -10089.8745331038 LBFGS step = 0.000071486 Function value and RMS = -10089.8745331038 0.0000362089 after 7199 LBFGS steps Proposed step size: 0.0000041837 New energy: -10089.8745331019 LBFGS step = 0.000004184 Function value and RMS = -10089.8745331019 0.0000167253 after 7200 LBFGS steps Proposed step size: 0.0000173052 New energy: -10089.8745331578 LBFGS step = 0.000017305 Function value and RMS = -10089.8745331578 0.0000136903 after 7201 LBFGS steps Proposed step size: 0.0000286936 New energy: -10089.8745331382 LBFGS step = 0.000028694 Function value and RMS = -10089.8745331382 0.0000169304 after 7202 LBFGS steps Proposed step size: 0.0000632835 New energy: -10089.8745331168 LBFGS step = 0.000063283 Function value and RMS = -10089.8745331168 0.0000227477 after 7203 LBFGS steps Proposed step size: 0.0001207246 New energy: -10089.8745331829 LBFGS step = 0.000120725 Function value and RMS = -10089.8745331829 0.0000408060 after 7204 LBFGS steps Proposed step size: 0.0000227924 New energy: -10089.8745331494 LBFGS step = 0.000022792 Function value and RMS = -10089.8745331494 0.0000128102 after 7205 LBFGS steps Proposed step size: 0.0000011487 New energy: -10089.8745331448 LBFGS step = 0.000001149 Function value and RMS = -10089.8745331448 0.0000126934 after 7206 LBFGS steps Proposed step size: 0.0000239954 New energy: -10089.8745331857 LBFGS step = 0.000023995 Function value and RMS = -10089.8745331857 0.0000174211 after 7207 LBFGS steps Proposed step size: 0.0000621602 New energy: -10089.8745331280 LBFGS step = 0.000062160 Function value and RMS = -10089.8745331280 0.0000303210 after 7208 LBFGS steps Proposed step size: 0.0000743952 New energy: -10089.8745330507 LBFGS step = 0.000074395 Function value and RMS = -10089.8745330507 0.0000184361 after 7209 LBFGS steps Proposed step size: 0.0000362644 New energy: -10089.8745331299 LBFGS step = 0.000036264 Function value and RMS = -10089.8745331299 0.0000134175 after 7210 LBFGS steps Proposed step size: 0.0000578822 New energy: -10089.8745331755 LBFGS step = 0.000057882 Function value and RMS = -10089.8745331755 0.0000200976 after 7211 LBFGS steps Proposed step size: 0.0000486425 New energy: -10089.8745331354 LBFGS step = 0.000048642 Function value and RMS = -10089.8745331354 0.0000272688 after 7212 LBFGS steps Proposed step size: 0.0000198606 New energy: -10089.8745331625 LBFGS step = 0.000019861 Function value and RMS = -10089.8745331625 0.0000195544 after 7213 LBFGS steps Proposed step size: 0.0000513082 New energy: -10089.8745331597 LBFGS step = 0.000051308 Function value and RMS = -10089.8745331597 0.0000171610 after 7214 LBFGS steps Proposed step size: 0.0000349606 New energy: -10089.8745331252 LBFGS step = 0.000034961 Function value and RMS = -10089.8745331252 0.0000237539 after 7215 LBFGS steps Proposed step size: 0.0000287041 New energy: -10089.8745330693 LBFGS step = 0.000028704 Function value and RMS = -10089.8745330693 0.0000199262 after 7216 LBFGS steps Proposed step size: 0.0001124474 New energy: -10089.8745331997 LBFGS step = 0.000112447 Function value and RMS = -10089.8745331997 0.0000309411 after 7217 LBFGS steps Proposed step size: 0.0000616051 New energy: -10089.8745331941 LBFGS step = 0.000061605 Function value and RMS = -10089.8745331941 0.0000289567 after 7218 LBFGS steps Proposed step size: 0.0000161422 New energy: -10089.8745331326 LBFGS step = 0.000016142 Function value and RMS = -10089.8745331326 0.0000153241 after 7219 LBFGS steps Proposed step size: 0.0000055265 New energy: -10089.8745331941 LBFGS step = 0.000005527 Function value and RMS = -10089.8745331941 0.0000122858 after 7220 LBFGS steps Proposed step size: 0.0000376858 New energy: -10089.8745331485 LBFGS step = 0.000037686 Function value and RMS = -10089.8745331485 0.0000171612 after 7221 LBFGS steps Proposed step size: 0.0000676111 New energy: -10089.8745331718 LBFGS step = 0.000067611 Function value and RMS = -10089.8745331718 0.0000209386 after 7222 LBFGS steps Proposed step size: 0.0001776799 New energy: -10089.8745331513 LBFGS step = 0.000177680 Function value and RMS = -10089.8745331513 0.0000565829 after 7223 LBFGS steps Proposed step size: 0.0000355939 New energy: -10089.8745331420 LBFGS step = 0.000035594 Function value and RMS = -10089.8745331420 0.0000134910 after 7224 LBFGS steps Proposed step size: 0.0000012337 New energy: -10089.8745331699 LBFGS step = 0.000001234 Function value and RMS = -10089.8745331699 0.0000124089 after 7225 LBFGS steps Proposed step size: 0.0000313498 New energy: -10089.8745331159 LBFGS step = 0.000031350 Function value and RMS = -10089.8745331159 0.0000166341 after 7226 LBFGS steps Proposed step size: 0.0000611843 New energy: -10089.8745331801 LBFGS step = 0.000061184 Function value and RMS = -10089.8745331801 0.0000297924 after 7227 LBFGS steps Proposed step size: 0.0000857015 New energy: -10089.8745330488 LBFGS step = 0.000085701 Function value and RMS = -10089.8745330488 0.0000180299 after 7228 LBFGS steps Proposed step size: 0.0000411386 New energy: -10089.8745331373 LBFGS step = 0.000041139 Function value and RMS = -10089.8745331373 0.0000139564 after 7229 LBFGS steps Proposed step size: 0.0000674066 New energy: -10089.8745331336 LBFGS step = 0.000067407 Function value and RMS = -10089.8745331336 0.0000237095 after 7230 LBFGS steps Proposed step size: 0.0000514481 New energy: -10089.8745331280 LBFGS step = 0.000051448 Function value and RMS = -10089.8745331280 0.0000243703 after 7231 LBFGS steps Proposed step size: 0.0000363763 New energy: -10089.8745330889 LBFGS step = 0.000036376 Function value and RMS = -10089.8745330889 0.0000203739 after 7232 LBFGS steps Proposed step size: 0.0001005938 New energy: -10089.8745331513 LBFGS step = 0.000100594 Function value and RMS = -10089.8745331513 0.0000349660 after 7233 LBFGS steps Proposed step size: 0.0000497205 New energy: -10089.8745331923 LBFGS step = 0.000049721 Function value and RMS = -10089.8745331923 0.0000232728 after 7234 LBFGS steps Proposed step size: 0.0000009184 New energy: -10089.8745331978 LBFGS step = 0.000000918 Function value and RMS = -10089.8745331978 0.0000171531 after 7235 LBFGS steps Proposed step size: 0.0000570824 New energy: -10089.8745332090 LBFGS step = 0.000057082 Function value and RMS = -10089.8745332090 0.0000161018 after 7236 LBFGS steps Proposed step size: 0.0000676470 New energy: -10089.8745331429 LBFGS step = 0.000067647 Function value and RMS = -10089.8745331429 0.0000278112 after 7237 LBFGS steps Proposed step size: 0.0000482427 New energy: -10089.8745331345 LBFGS step = 0.000048243 Function value and RMS = -10089.8745331345 0.0000200955 after 7238 LBFGS steps Proposed step size: 0.0001138989 New energy: -10089.8745331615 LBFGS step = 0.000113899 Function value and RMS = -10089.8745331615 0.0000177534 after 7239 LBFGS steps Proposed step size: 0.0000575307 New energy: -10089.8745331531 LBFGS step = 0.000057531 Function value and RMS = -10089.8745331531 0.0000279868 after 7240 LBFGS steps Proposed step size: 0.0000036224 New energy: -10089.8745331531 LBFGS step = 0.000003622 Function value and RMS = -10089.8745331531 0.0000183096 after 7241 LBFGS steps Proposed step size: 0.0000165411 New energy: -10089.8745331364 LBFGS step = 0.000016541 Function value and RMS = -10089.8745331364 0.0000148741 after 7242 LBFGS steps Proposed step size: 0.0000391931 New energy: -10089.8745331895 LBFGS step = 0.000039193 Function value and RMS = -10089.8745331895 0.0000174573 after 7243 LBFGS steps Proposed step size: 0.0001170816 New energy: -10089.8745331671 LBFGS step = 0.000117082 Function value and RMS = -10089.8745331671 0.0000435193 after 7244 LBFGS steps Proposed step size: 0.0000333060 New energy: -10089.8745331680 LBFGS step = 0.000033306 Function value and RMS = -10089.8745331680 0.0000157115 after 7245 LBFGS steps Proposed step size: 0.0000181888 New energy: -10089.8745331746 LBFGS step = 0.000018189 Function value and RMS = -10089.8745331746 0.0000142000 after 7246 LBFGS steps Proposed step size: 0.0000488805 New energy: -10089.8745331569 LBFGS step = 0.000048881 Function value and RMS = -10089.8745331569 0.0000182344 after 7247 LBFGS steps Proposed step size: 0.0000662312 New energy: -10089.8745331718 LBFGS step = 0.000066231 Function value and RMS = -10089.8745331718 0.0000244454 after 7248 LBFGS steps Proposed step size: 0.0000985690 New energy: -10089.8745331867 LBFGS step = 0.000098569 Function value and RMS = -10089.8745331867 0.0000230111 after 7249 LBFGS steps Proposed step size: 0.0000042895 New energy: -10089.8745331438 LBFGS step = 0.000004289 Function value and RMS = -10089.8745331438 0.0000130946 after 7250 LBFGS steps Proposed step size: 0.0000105724 New energy: -10089.8745332304 LBFGS step = 0.000010572 Function value and RMS = -10089.8745332304 0.0000159655 after 7251 LBFGS steps Proposed step size: 0.0000361237 New energy: -10089.8745331895 LBFGS step = 0.000036124 Function value and RMS = -10089.8745331895 0.0000197213 after 7252 LBFGS steps Proposed step size: 0.0001010187 New energy: -10089.8745331774 LBFGS step = 0.000101019 Function value and RMS = -10089.8745331774 0.0000310153 after 7253 LBFGS steps Proposed step size: 0.0000369715 New energy: -10089.8745331187 LBFGS step = 0.000036972 Function value and RMS = -10089.8745331187 0.0000156224 after 7254 LBFGS steps Proposed step size: 0.0000226358 New energy: -10089.8745332099 LBFGS step = 0.000022636 Function value and RMS = -10089.8745332099 0.0000153677 after 7255 LBFGS steps Proposed step size: 0.0000349759 New energy: -10089.8745332602 LBFGS step = 0.000034976 Function value and RMS = -10089.8745332602 0.0000178314 after 7256 LBFGS steps Proposed step size: 0.0000687458 New energy: -10089.8745332155 LBFGS step = 0.000068746 Function value and RMS = -10089.8745332155 0.0000449914 after 7257 LBFGS steps Proposed step size: 0.0000067190 New energy: -10089.8745332342 LBFGS step = 0.000006719 Function value and RMS = -10089.8745332342 0.0000161767 after 7258 LBFGS steps Proposed step size: 0.0000094933 New energy: -10089.8745331634 LBFGS step = 0.000009493 Function value and RMS = -10089.8745331634 0.0000118584 after 7259 LBFGS steps Proposed step size: 0.0000254528 New energy: -10089.8745331671 LBFGS step = 0.000025453 Function value and RMS = -10089.8745331671 0.0000160852 after 7260 LBFGS steps Proposed step size: 0.0000476767 New energy: -10089.8745331084 LBFGS step = 0.000047677 Function value and RMS = -10089.8745331084 0.0000187620 after 7261 LBFGS steps Proposed step size: 0.0001310181 New energy: -10089.8745331950 LBFGS step = 0.000131018 Function value and RMS = -10089.8745331950 0.0000598371 after 7262 LBFGS steps Proposed step size: 0.0000165619 New energy: -10089.8745332202 LBFGS step = 0.000016562 Function value and RMS = -10089.8745332202 0.0000134949 after 7263 LBFGS steps Proposed step size: 0.0000031469 New energy: -10089.8745331764 LBFGS step = 0.000003147 Function value and RMS = -10089.8745331764 0.0000113839 after 7264 LBFGS steps Proposed step size: 0.0000331603 New energy: -10089.8745331746 LBFGS step = 0.000033160 Function value and RMS = -10089.8745331746 0.0000152318 after 7265 LBFGS steps Proposed step size: 0.0000570194 New energy: -10089.8745331317 LBFGS step = 0.000057019 Function value and RMS = -10089.8745331317 0.0000241255 after 7266 LBFGS steps Proposed step size: 0.0000948895 New energy: -10089.8745331913 LBFGS step = 0.000094889 Function value and RMS = -10089.8745331913 0.0000216409 after 7267 LBFGS steps Proposed step size: 0.0000278593 New energy: -10089.8745331587 LBFGS step = 0.000027859 Function value and RMS = -10089.8745331587 0.0000135694 after 7268 LBFGS steps Proposed step size: 0.0000347022 New energy: -10089.8745332127 LBFGS step = 0.000034702 Function value and RMS = -10089.8745332127 0.0000169973 after 7269 LBFGS steps Proposed step size: 0.0000374450 New energy: -10089.8745331755 LBFGS step = 0.000037445 Function value and RMS = -10089.8745331755 0.0000218119 after 7270 LBFGS steps Proposed step size: 0.0000631743 New energy: -10089.8745332006 LBFGS step = 0.000063174 Function value and RMS = -10089.8745332006 0.0000167360 after 7271 LBFGS steps Proposed step size: 0.0000740229 New energy: -10089.8745332453 LBFGS step = 0.000074023 Function value and RMS = -10089.8745332453 0.0000290230 after 7272 LBFGS steps Proposed step size: 0.0000443757 New energy: -10089.8745332286 LBFGS step = 0.000044376 Function value and RMS = -10089.8745332286 0.0000161584 after 7273 LBFGS steps Proposed step size: 0.0000178349 New energy: -10089.8745331401 LBFGS step = 0.000017835 Function value and RMS = -10089.8745331401 0.0000156682 after 7274 LBFGS steps Proposed step size: 0.0000516912 New energy: -10089.8745332044 LBFGS step = 0.000051691 Function value and RMS = -10089.8745332044 0.0000204480 after 7275 LBFGS steps Proposed step size: 0.0000853724 New energy: -10089.8745332640 LBFGS step = 0.000085372 Function value and RMS = -10089.8745332640 0.0000361036 after 7276 LBFGS steps Proposed step size: 0.0000057492 New energy: -10089.8745331755 LBFGS step = 0.000005749 Function value and RMS = -10089.8745331755 0.0000157388 after 7277 LBFGS steps Proposed step size: 0.0000246157 New energy: -10089.8745332258 LBFGS step = 0.000024616 Function value and RMS = -10089.8745332258 0.0000137909 after 7278 LBFGS steps Proposed step size: 0.0000429960 New energy: -10089.8745331857 LBFGS step = 0.000042996 Function value and RMS = -10089.8745331857 0.0000169911 after 7279 LBFGS steps Proposed step size: 0.0000761091 New energy: -10089.8745331904 LBFGS step = 0.000076109 Function value and RMS = -10089.8745331904 0.0000315583 after 7280 LBFGS steps Proposed step size: 0.0000775976 New energy: -10089.8745332062 LBFGS step = 0.000077598 Function value and RMS = -10089.8745332062 0.0000159239 after 7281 LBFGS steps Proposed step size: 0.0000214027 New energy: -10089.8745332099 LBFGS step = 0.000021403 Function value and RMS = -10089.8745332099 0.0000124057 after 7282 LBFGS steps Proposed step size: 0.0000348739 New energy: -10089.8745332407 LBFGS step = 0.000034874 Function value and RMS = -10089.8745332407 0.0000205628 after 7283 LBFGS steps Proposed step size: 0.0000412743 New energy: -10089.8745332314 LBFGS step = 0.000041274 Function value and RMS = -10089.8745332314 0.0000237575 after 7284 LBFGS steps Proposed step size: 0.0000167566 New energy: -10089.8745332435 LBFGS step = 0.000016757 Function value and RMS = -10089.8745332435 0.0000160849 after 7285 LBFGS steps Proposed step size: 0.0000646184 New energy: -10089.8745332863 LBFGS step = 0.000064618 Function value and RMS = -10089.8745332863 0.0000156057 after 7286 LBFGS steps Proposed step size: 0.0000385516 New energy: -10089.8745331895 LBFGS step = 0.000038552 Function value and RMS = -10089.8745331895 0.0000187338 after 7287 LBFGS steps Proposed step size: 0.0000800023 New energy: -10089.8745331960 LBFGS step = 0.000080002 Function value and RMS = -10089.8745331960 0.0000168381 after 7288 LBFGS steps Proposed step size: 0.0000880824 New energy: -10089.8745332342 LBFGS step = 0.000088082 Function value and RMS = -10089.8745332342 0.0000427903 after 7289 LBFGS steps Proposed step size: 0.0000221175 New energy: -10089.8745331736 LBFGS step = 0.000022117 Function value and RMS = -10089.8745331736 0.0000180566 after 7290 LBFGS steps Proposed step size: 0.0000141046 New energy: -10089.8745332891 LBFGS step = 0.000014105 Function value and RMS = -10089.8745332891 0.0000134342 after 7291 LBFGS steps Proposed step size: 0.0000317967 New energy: -10089.8745332174 LBFGS step = 0.000031797 Function value and RMS = -10089.8745332174 0.0000158229 after 7292 LBFGS steps Proposed step size: 0.0000742298 New energy: -10089.8745332155 LBFGS step = 0.000074230 Function value and RMS = -10089.8745332155 0.0000303307 after 7293 LBFGS steps Proposed step size: 0.0000864748 New energy: -10089.8745331811 LBFGS step = 0.000086475 Function value and RMS = -10089.8745331811 0.0000170036 after 7294 LBFGS steps Proposed step size: 0.0000309165 New energy: -10089.8745331950 LBFGS step = 0.000030917 Function value and RMS = -10089.8745331950 0.0000130231 after 7295 LBFGS steps Proposed step size: 0.0000638225 New energy: -10089.8745332602 LBFGS step = 0.000063823 Function value and RMS = -10089.8745332602 0.0000226478 after 7296 LBFGS steps Proposed step size: 0.0000451677 New energy: -10089.8745332416 LBFGS step = 0.000045168 Function value and RMS = -10089.8745332416 0.0000252600 after 7297 LBFGS steps Proposed step size: 0.0000174150 New energy: -10089.8745332742 LBFGS step = 0.000017415 Function value and RMS = -10089.8745332742 0.0000177881 after 7298 LBFGS steps Proposed step size: 0.0000721579 New energy: -10089.8745332537 LBFGS step = 0.000072158 Function value and RMS = -10089.8745332537 0.0000180798 after 7299 LBFGS steps Proposed step size: 0.0000471927 New energy: -10089.8745332221 LBFGS step = 0.000047193 Function value and RMS = -10089.8745332221 0.0000245929 after 7300 LBFGS steps Proposed step size: 0.0000366953 New energy: -10089.8745332239 LBFGS step = 0.000036695 Function value and RMS = -10089.8745332239 0.0000202585 after 7301 LBFGS steps Proposed step size: 0.0001322210 New energy: -10089.8745332556 LBFGS step = 0.000132221 Function value and RMS = -10089.8745332556 0.0000328655 after 7302 LBFGS steps Proposed step size: 0.0000571561 New energy: -10089.8745331867 LBFGS step = 0.000057156 Function value and RMS = -10089.8745331867 0.0000265245 after 7303 LBFGS steps Proposed step size: 0.0000140773 New energy: -10089.8745332435 LBFGS step = 0.000014077 Function value and RMS = -10089.8745332435 0.0000163026 after 7304 LBFGS steps Proposed step size: 0.0000119143 New energy: -10089.8745332304 LBFGS step = 0.000011914 Function value and RMS = -10089.8745332304 0.0000131819 after 7305 LBFGS steps Proposed step size: 0.0000524331 New energy: -10089.8745332314 LBFGS step = 0.000052433 Function value and RMS = -10089.8745332314 0.0000180883 after 7306 LBFGS steps Proposed step size: 0.0001091910 New energy: -10089.8745331652 LBFGS step = 0.000109191 Function value and RMS = -10089.8745331652 0.0000391088 after 7307 LBFGS steps Proposed step size: 0.0001043491 New energy: -10089.8745331950 LBFGS step = 0.000104349 Function value and RMS = -10089.8745331950 0.0000171807 after 7308 LBFGS steps Proposed step size: 0.0000519764 New energy: -10089.8745332770 LBFGS step = 0.000051976 Function value and RMS = -10089.8745332770 0.0000140394 after 7309 LBFGS steps Proposed step size: 0.0000669647 New energy: -10089.8745332295 LBFGS step = 0.000066965 Function value and RMS = -10089.8745332295 0.0000201435 after 7310 LBFGS steps Proposed step size: 0.0000917606 New energy: -10089.8745331801 LBFGS step = 0.000091761 Function value and RMS = -10089.8745331801 0.0000409600 after 7311 LBFGS steps Proposed step size: 0.0000065107 New energy: -10089.8745332556 LBFGS step = 0.000006511 Function value and RMS = -10089.8745332556 0.0000189406 after 7312 LBFGS steps Proposed step size: 0.0000158867 New energy: -10089.8745332230 LBFGS step = 0.000015887 Function value and RMS = -10089.8745332230 0.0000146913 after 7313 LBFGS steps Proposed step size: 0.0000394352 New energy: -10089.8745332677 LBFGS step = 0.000039435 Function value and RMS = -10089.8745332677 0.0000182236 after 7314 LBFGS steps Proposed step size: 0.0000844333 New energy: -10089.8745332109 LBFGS step = 0.000084433 Function value and RMS = -10089.8745332109 0.0000223771 after 7315 LBFGS steps Proposed step size: 0.0002037242 New energy: -10089.8745332314 LBFGS step = 0.000203724 Function value and RMS = -10089.8745332314 0.0000711694 after 7316 LBFGS steps Proposed step size: 0.0000477035 New energy: -10089.8745332547 LBFGS step = 0.000047703 Function value and RMS = -10089.8745332547 0.0000150446 after 7317 LBFGS steps Proposed step size: 0.0000029380 New energy: -10089.8745332519 LBFGS step = 0.000002938 Function value and RMS = -10089.8745332519 0.0000126344 after 7318 LBFGS steps Proposed step size: 0.0000408011 New energy: -10089.8745332491 LBFGS step = 0.000040801 Function value and RMS = -10089.8745332491 0.0000171440 after 7319 LBFGS steps Proposed step size: 0.0000738197 New energy: -10089.8745331559 LBFGS step = 0.000073820 Function value and RMS = -10089.8745331559 0.0000314149 after 7320 LBFGS steps Proposed step size: 0.0000856076 New energy: -10089.8745332779 LBFGS step = 0.000085608 Function value and RMS = -10089.8745332779 0.0000192917 after 7321 LBFGS steps Proposed step size: 0.0000537552 New energy: -10089.8745332034 LBFGS step = 0.000053755 Function value and RMS = -10089.8745332034 0.0000145908 after 7322 LBFGS steps Proposed step size: 0.0000788227 New energy: -10089.8745333012 LBFGS step = 0.000078823 Function value and RMS = -10089.8745333012 0.0000255575 after 7323 LBFGS steps Proposed step size: 0.0000530180 New energy: -10089.8745332882 LBFGS step = 0.000053018 Function value and RMS = -10089.8745332882 0.0000233190 after 7324 LBFGS steps Proposed step size: 0.0000239294 New energy: -10089.8745332742 LBFGS step = 0.000023929 Function value and RMS = -10089.8745332742 0.0000179373 after 7325 LBFGS steps Proposed step size: 0.0000957009 New energy: -10089.8745332975 LBFGS step = 0.000095701 Function value and RMS = -10089.8745332975 0.0000275284 after 7326 LBFGS steps Proposed step size: 0.0000415006 New energy: -10089.8745332332 LBFGS step = 0.000041501 Function value and RMS = -10089.8745332332 0.0000260290 after 7327 LBFGS steps Proposed step size: 0.0000118023 New energy: -10089.8745332183 LBFGS step = 0.000011802 Function value and RMS = -10089.8745332183 0.0000187453 after 7328 LBFGS steps Proposed step size: 0.0000922911 New energy: -10089.8745332267 LBFGS step = 0.000092291 Function value and RMS = -10089.8745332267 0.0000153374 after 7329 LBFGS steps Proposed step size: 0.0000555084 New energy: -10089.8745333003 LBFGS step = 0.000055508 Function value and RMS = -10089.8745333003 0.0000226950 after 7330 LBFGS steps Proposed step size: 0.0000674873 New energy: -10089.8745332500 LBFGS step = 0.000067487 Function value and RMS = -10089.8745332500 0.0000191713 after 7331 LBFGS steps Proposed step size: 0.0001506769 New energy: -10089.8745332211 LBFGS step = 0.000150677 Function value and RMS = -10089.8745332211 0.0000502565 after 7332 LBFGS steps Proposed step size: 0.0000211836 New energy: -10089.8745332789 LBFGS step = 0.000021184 Function value and RMS = -10089.8745332789 0.0000148400 after 7333 LBFGS steps Proposed step size: 0.0000102148 New energy: -10089.8745332984 LBFGS step = 0.000010215 Function value and RMS = -10089.8745332984 0.0000127428 after 7334 LBFGS steps Proposed step size: 0.0000338287 New energy: -10089.8745333022 LBFGS step = 0.000033829 Function value and RMS = -10089.8745333022 0.0000160827 after 7335 LBFGS steps Proposed step size: 0.0001031287 New energy: -10089.8745332882 LBFGS step = 0.000103129 Function value and RMS = -10089.8745332882 0.0000579090 after 7336 LBFGS steps Proposed step size: 0.0000022820 New energy: -10089.8745332407 LBFGS step = 0.000002282 Function value and RMS = -10089.8745332407 0.0000173683 after 7337 LBFGS steps Proposed step size: 0.0000294744 New energy: -10089.8745332388 LBFGS step = 0.000029474 Function value and RMS = -10089.8745332388 0.0000116548 after 7338 LBFGS steps Proposed step size: 0.0000754221 New energy: -10089.8745332528 LBFGS step = 0.000075422 Function value and RMS = -10089.8745332528 0.0000155449 after 7339 LBFGS steps Proposed step size: 0.0000610300 New energy: -10089.8745332537 LBFGS step = 0.000061030 Function value and RMS = -10089.8745332537 0.0000171781 after 7340 LBFGS steps Proposed step size: 0.0001776571 New energy: -10089.8745333394 LBFGS step = 0.000177657 Function value and RMS = -10089.8745333394 0.0000808639 after 7341 LBFGS steps Proposed step size: 0.0000558739 New energy: -10089.8745332602 LBFGS step = 0.000055874 Function value and RMS = -10089.8745332602 0.0000146752 after 7342 LBFGS steps Proposed step size: 0.0000107933 New energy: -10089.8745333198 LBFGS step = 0.000010793 Function value and RMS = -10089.8745333198 0.0000109900 after 7343 LBFGS steps Proposed step size: 0.0000203561 New energy: -10089.8745333068 LBFGS step = 0.000020356 Function value and RMS = -10089.8745333068 0.0000139925 after 7344 LBFGS steps Proposed step size: 0.0000499711 New energy: -10089.8745332500 LBFGS step = 0.000049971 Function value and RMS = -10089.8745332500 0.0000176829 after 7345 LBFGS steps Proposed step size: 0.0001706967 New energy: -10089.8745333496 LBFGS step = 0.000170697 Function value and RMS = -10089.8745333496 0.0000471116 after 7346 LBFGS steps Proposed step size: 0.0000150088 New energy: -10089.8745332696 LBFGS step = 0.000015009 Function value and RMS = -10089.8745332696 0.0000127487 after 7347 LBFGS steps Proposed step size: 0.0000049979 New energy: -10089.8745333003 LBFGS step = 0.000004998 Function value and RMS = -10089.8745333003 0.0000117591 after 7348 LBFGS steps Proposed step size: 0.0000340731 New energy: -10089.8745332938 LBFGS step = 0.000034073 Function value and RMS = -10089.8745332938 0.0000161195 after 7349 LBFGS steps Proposed step size: 0.0000593046 New energy: -10089.8745332649 LBFGS step = 0.000059305 Function value and RMS = -10089.8745332649 0.0000389737 after 7350 LBFGS steps Proposed step size: 0.0000278135 New energy: -10089.8745333124 LBFGS step = 0.000027814 Function value and RMS = -10089.8745333124 0.0000166351 after 7351 LBFGS steps Proposed step size: 0.0000298346 New energy: -10089.8745332193 LBFGS step = 0.000029835 Function value and RMS = -10089.8745332193 0.0000126666 after 7352 LBFGS steps Proposed step size: 0.0000376884 New energy: -10089.8745333347 LBFGS step = 0.000037688 Function value and RMS = -10089.8745333347 0.0000155405 after 7353 LBFGS steps Proposed step size: 0.0000679848 New energy: -10089.8745332584 LBFGS step = 0.000067985 Function value and RMS = -10089.8745332584 0.0000201486 after 7354 LBFGS steps Proposed step size: 0.0001294896 New energy: -10089.8745333152 LBFGS step = 0.000129490 Function value and RMS = -10089.8745333152 0.0000405129 after 7355 LBFGS steps Proposed step size: 0.0000193305 New energy: -10089.8745332668 LBFGS step = 0.000019330 Function value and RMS = -10089.8745332668 0.0000127173 after 7356 LBFGS steps Proposed step size: 0.0000047154 New energy: -10089.8745332435 LBFGS step = 0.000004715 Function value and RMS = -10089.8745332435 0.0000120583 after 7357 LBFGS steps Proposed step size: 0.0000175382 New energy: -10089.8745332165 LBFGS step = 0.000017538 Function value and RMS = -10089.8745332165 0.0000151804 after 7358 LBFGS steps Proposed step size: 0.0000561746 New energy: -10089.8745332602 LBFGS step = 0.000056175 Function value and RMS = -10089.8745332602 0.0000265891 after 7359 LBFGS steps Proposed step size: 0.0000758799 New energy: -10089.8745333040 LBFGS step = 0.000075880 Function value and RMS = -10089.8745333040 0.0000171961 after 7360 LBFGS steps Proposed step size: 0.0000286297 New energy: -10089.8745333115 LBFGS step = 0.000028630 Function value and RMS = -10089.8745333115 0.0000117677 after 7361 LBFGS steps Proposed step size: 0.0000521464 New energy: -10089.8745333022 LBFGS step = 0.000052146 Function value and RMS = -10089.8745333022 0.0000169587 after 7362 LBFGS steps Proposed step size: 0.0000396211 New energy: -10089.8745332770 LBFGS step = 0.000039621 Function value and RMS = -10089.8745332770 0.0000231783 after 7363 LBFGS steps Proposed step size: 0.0000195960 New energy: -10089.8745332891 LBFGS step = 0.000019596 Function value and RMS = -10089.8745332891 0.0000173372 after 7364 LBFGS steps Proposed step size: 0.0000549928 New energy: -10089.8745333282 LBFGS step = 0.000054993 Function value and RMS = -10089.8745333282 0.0000196361 after 7365 LBFGS steps Proposed step size: 0.0000305627 New energy: -10089.8745333254 LBFGS step = 0.000030563 Function value and RMS = -10089.8745333254 0.0000234959 after 7366 LBFGS steps Proposed step size: 0.0000082772 New energy: -10089.8745333357 LBFGS step = 0.000008277 Function value and RMS = -10089.8745333357 0.0000165671 after 7367 LBFGS steps Proposed step size: 0.0000610617 New energy: -10089.8745332668 LBFGS step = 0.000061062 Function value and RMS = -10089.8745332668 0.0000133425 after 7368 LBFGS steps Proposed step size: 0.0000308562 New energy: -10089.8745332332 LBFGS step = 0.000030856 Function value and RMS = -10089.8745332332 0.0000145594 after 7369 LBFGS steps Proposed step size: 0.0001230029 New energy: -10089.8745332807 LBFGS step = 0.000123003 Function value and RMS = -10089.8745332807 0.0000583285 after 7370 LBFGS steps Proposed step size: 0.0000119279 New energy: -10089.8745333543 LBFGS step = 0.000011928 Function value and RMS = -10089.8745333543 0.0000123870 after 7371 LBFGS steps Proposed step size: 0.0000091804 New energy: -10089.8745333059 LBFGS step = 0.000009180 Function value and RMS = -10089.8745333059 0.0000107646 after 7372 LBFGS steps Proposed step size: 0.0000129919 New energy: -10089.8745333152 LBFGS step = 0.000012992 Function value and RMS = -10089.8745333152 0.0000138856 after 7373 LBFGS steps Proposed step size: 0.0000527628 New energy: -10089.8745333273 LBFGS step = 0.000052763 Function value and RMS = -10089.8745333273 0.0000392194 after 7374 LBFGS steps Proposed step size: 0.0000199603 New energy: -10089.8745333469 LBFGS step = 0.000019960 Function value and RMS = -10089.8745333469 0.0000153492 after 7375 LBFGS steps Proposed step size: 0.0000328816 New energy: -10089.8745332332 LBFGS step = 0.000032882 Function value and RMS = -10089.8745332332 0.0000111299 after 7376 LBFGS steps Proposed step size: 0.0000445825 New energy: -10089.8745333562 LBFGS step = 0.000044582 Function value and RMS = -10089.8745333562 0.0000140061 after 7377 LBFGS steps Proposed step size: 0.0000528372 New energy: -10089.8745333068 LBFGS step = 0.000052837 Function value and RMS = -10089.8745333068 0.0000195446 after 7378 LBFGS steps Proposed step size: 0.0000990330 New energy: -10089.8745333003 LBFGS step = 0.000099033 Function value and RMS = -10089.8745333003 0.0000289769 after 7379 LBFGS steps Proposed step size: 0.0000139658 New energy: -10089.8745333031 LBFGS step = 0.000013966 Function value and RMS = -10089.8745333031 0.0000126828 after 7380 LBFGS steps Proposed step size: 0.0000127003 New energy: -10089.8745333385 LBFGS step = 0.000012700 Function value and RMS = -10089.8745333385 0.0000138154 after 7381 LBFGS steps Proposed step size: 0.0000135814 New energy: -10089.8745332854 LBFGS step = 0.000013581 Function value and RMS = -10089.8745332854 0.0000169688 after 7382 LBFGS steps Proposed step size: 0.0000664768 New energy: -10089.8745333310 LBFGS step = 0.000066477 Function value and RMS = -10089.8745333310 0.0000428753 after 7383 LBFGS steps Proposed step size: 0.0000361643 New energy: -10089.8745333124 LBFGS step = 0.000036164 Function value and RMS = -10089.8745333124 0.0000156752 after 7384 LBFGS steps Proposed step size: 0.0000374969 New energy: -10089.8745332891 LBFGS step = 0.000037497 Function value and RMS = -10089.8745332891 0.0000123358 after 7385 LBFGS steps Proposed step size: 0.0000534626 New energy: -10089.8745333776 LBFGS step = 0.000053463 Function value and RMS = -10089.8745333776 0.0000154095 after 7386 LBFGS steps Proposed step size: 0.0000568013 New energy: -10089.8745333329 LBFGS step = 0.000056801 Function value and RMS = -10089.8745333329 0.0000186231 after 7387 LBFGS steps Proposed step size: 0.0001170976 New energy: -10089.8745333441 LBFGS step = 0.000117098 Function value and RMS = -10089.8745333441 0.0000547980 after 7388 LBFGS steps Proposed step size: 0.0000353782 New energy: -10089.8745333292 LBFGS step = 0.000035378 Function value and RMS = -10089.8745333292 0.0000137151 after 7389 LBFGS steps Proposed step size: 0.0000152812 New energy: -10089.8745333320 LBFGS step = 0.000015281 Function value and RMS = -10089.8745333320 0.0000113757 after 7390 LBFGS steps Proposed step size: 0.0000039414 New energy: -10089.8745332528 LBFGS step = 0.000003941 Function value and RMS = -10089.8745332528 0.0000149204 after 7391 LBFGS steps Proposed step size: 0.0000417891 New energy: -10089.8745332845 LBFGS step = 0.000041789 Function value and RMS = -10089.8745332845 0.0000194753 after 7392 LBFGS steps Proposed step size: 0.0001109187 New energy: -10089.8745332817 LBFGS step = 0.000110919 Function value and RMS = -10089.8745332817 0.0000390066 after 7393 LBFGS steps Proposed step size: 0.0000150790 New energy: -10089.8745333189 LBFGS step = 0.000015079 Function value and RMS = -10089.8745333189 0.0000125428 after 7394 LBFGS steps Proposed step size: 0.0000212397 New energy: -10089.8745333301 LBFGS step = 0.000021240 Function value and RMS = -10089.8745333301 0.0000121054 after 7395 LBFGS steps Proposed step size: 0.0000398323 New energy: -10089.8745333245 LBFGS step = 0.000039832 Function value and RMS = -10089.8745333245 0.0000155931 after 7396 LBFGS steps Proposed step size: 0.0000566900 New energy: -10089.8745333208 LBFGS step = 0.000056690 Function value and RMS = -10089.8745333208 0.0000291543 after 7397 LBFGS steps Proposed step size: 0.0000458050 New energy: -10089.8745333282 LBFGS step = 0.000045805 Function value and RMS = -10089.8745333282 0.0000150962 after 7398 LBFGS steps Proposed step size: 0.0000099080 New energy: -10089.8745333171 LBFGS step = 0.000009908 Function value and RMS = -10089.8745333171 0.0000116901 after 7399 LBFGS steps Proposed step size: 0.0000177495 New energy: -10089.8745332956 LBFGS step = 0.000017750 Function value and RMS = -10089.8745332956 0.0000175584 after 7400 LBFGS steps Proposed step size: 0.0000358627 New energy: -10089.8745333506 LBFGS step = 0.000035863 Function value and RMS = -10089.8745333506 0.0000239489 after 7401 LBFGS steps Proposed step size: 0.0000263910 New energy: -10089.8745333627 LBFGS step = 0.000026391 Function value and RMS = -10089.8745333627 0.0000159168 after 7402 LBFGS steps Proposed step size: 0.0000683960 New energy: -10089.8745333040 LBFGS step = 0.000068396 Function value and RMS = -10089.8745333040 0.0000130379 after 7403 LBFGS steps Proposed step size: 0.0000340158 New energy: -10089.8745333022 LBFGS step = 0.000034016 Function value and RMS = -10089.8745333022 0.0000175562 after 7404 LBFGS steps Proposed step size: 0.0000487811 New energy: -10089.8745332733 LBFGS step = 0.000048781 Function value and RMS = -10089.8745332733 0.0000163006 after 7405 LBFGS steps Proposed step size: 0.0000639454 New energy: -10089.8745333934 LBFGS step = 0.000063945 Function value and RMS = -10089.8745333934 0.0000330438 after 7406 LBFGS steps Proposed step size: 0.0000165792 New energy: -10089.8745333105 LBFGS step = 0.000016579 Function value and RMS = -10089.8745333105 0.0000129136 after 7407 LBFGS steps Proposed step size: 0.0000063792 New energy: -10089.8745333357 LBFGS step = 0.000006379 Function value and RMS = -10089.8745333357 0.0000120497 after 7408 LBFGS steps Proposed step size: 0.0000192925 New energy: -10089.8745333329 LBFGS step = 0.000019292 Function value and RMS = -10089.8745333329 0.0000155391 after 7409 LBFGS steps Proposed step size: 0.0000502216 New energy: -10089.8745332872 LBFGS step = 0.000050222 Function value and RMS = -10089.8745332872 0.0000405354 after 7410 LBFGS steps Proposed step size: 0.0000214671 New energy: -10089.8745333282 LBFGS step = 0.000021467 Function value and RMS = -10089.8745333282 0.0000141466 after 7411 LBFGS steps Proposed step size: 0.0000317898 New energy: -10089.8745333077 LBFGS step = 0.000031790 Function value and RMS = -10089.8745333077 0.0000110468 after 7412 LBFGS steps Proposed step size: 0.0000485639 New energy: -10089.8745333273 LBFGS step = 0.000048564 Function value and RMS = -10089.8745333273 0.0000142129 after 7413 LBFGS steps Proposed step size: 0.0000512824 New energy: -10089.8745333236 LBFGS step = 0.000051282 Function value and RMS = -10089.8745333236 0.0000154217 after 7414 LBFGS steps Proposed step size: 0.0001140335 New energy: -10089.8745333841 LBFGS step = 0.000114033 Function value and RMS = -10089.8745333841 0.0000686524 after 7415 LBFGS steps Proposed step size: 0.0000429366 New energy: -10089.8745333124 LBFGS step = 0.000042937 Function value and RMS = -10089.8745333124 0.0000120595 after 7416 LBFGS steps Proposed step size: 0.0000085794 New energy: -10089.8745333459 LBFGS step = 0.000008579 Function value and RMS = -10089.8745333459 0.0000097501 after 7417 LBFGS steps Proposed step size: 0.0000086706 New energy: -10089.8745333934 LBFGS step = 0.000008671 Function value and RMS = -10089.8745333934 0.0000129837 after 7418 LBFGS steps Proposed step size: 0.0000385041 New energy: -10089.8745333487 LBFGS step = 0.000038504 Function value and RMS = -10089.8745333487 0.0000231066 after 7419 LBFGS steps Proposed step size: 0.0000644431 New energy: -10089.8745333459 LBFGS step = 0.000064443 Function value and RMS = -10089.8745333459 0.0000149306 after 7420 LBFGS steps Proposed step size: 0.0000465659 New energy: -10089.8745332919 LBFGS step = 0.000046566 Function value and RMS = -10089.8745332919 0.0000116887 after 7421 LBFGS steps Proposed step size: 0.0000590751 New energy: -10089.8745333552 LBFGS step = 0.000059075 Function value and RMS = -10089.8745333552 0.0000173579 after 7422 LBFGS steps Proposed step size: 0.0000281961 New energy: -10089.8745333785 LBFGS step = 0.000028196 Function value and RMS = -10089.8745333785 0.0000182149 after 7423 LBFGS steps Proposed step size: 0.0000153209 New energy: -10089.8745334009 LBFGS step = 0.000015321 Function value and RMS = -10089.8745334009 0.0000158902 after 7424 LBFGS steps Proposed step size: 0.0000437838 New energy: -10089.8745333357 LBFGS step = 0.000043784 Function value and RMS = -10089.8745333357 0.0000341714 after 7425 LBFGS steps Proposed step size: 0.0000118797 New energy: -10089.8745333115 LBFGS step = 0.000011880 Function value and RMS = -10089.8745333115 0.0000150839 after 7426 LBFGS steps Proposed step size: 0.0000138303 New energy: -10089.8745333459 LBFGS step = 0.000013830 Function value and RMS = -10089.8745333459 0.0000133620 after 7427 LBFGS steps Proposed step size: 0.0000649015 New energy: -10089.8745333198 LBFGS step = 0.000064902 Function value and RMS = -10089.8745333198 0.0000153251 after 7428 LBFGS steps Proposed step size: 0.0000651662 New energy: -10089.8745333822 LBFGS step = 0.000065166 Function value and RMS = -10089.8745333822 0.0000355812 after 7429 LBFGS steps Proposed step size: 0.0000167255 New energy: -10089.8745333441 LBFGS step = 0.000016726 Function value and RMS = -10089.8745333441 0.0000159041 after 7430 LBFGS steps Proposed step size: 0.0000231866 New energy: -10089.8745333757 LBFGS step = 0.000023187 Function value and RMS = -10089.8745333757 0.0000108607 after 7431 LBFGS steps Proposed step size: 0.0000281287 New energy: -10089.8745334558 LBFGS step = 0.000028129 Function value and RMS = -10089.8745334558 0.0000140800 after 7432 LBFGS steps Proposed step size: 0.0000365926 New energy: -10089.8745333683 LBFGS step = 0.000036593 Function value and RMS = -10089.8745333683 0.0000144857 after 7433 LBFGS steps Proposed step size: 0.0000980754 New energy: -10089.8745332938 LBFGS step = 0.000098075 Function value and RMS = -10089.8745332938 0.0000581882 after 7434 LBFGS steps Proposed step size: 0.0000080734 New energy: -10089.8745333645 LBFGS step = 0.000008073 Function value and RMS = -10089.8745333645 0.0000140324 after 7435 LBFGS steps Proposed step size: 0.0000012976 New energy: -10089.8745333012 LBFGS step = 0.000001298 Function value and RMS = -10089.8745333012 0.0000094681 after 7436 LBFGS steps Proposed step size: 0.0000264700 New energy: -10089.8745333785 LBFGS step = 0.000026470 Function value and RMS = -10089.8745333785 0.0000119285 after 7437 LBFGS steps Proposed step size: 0.0000405686 New energy: -10089.8745333785 LBFGS step = 0.000040569 Function value and RMS = -10089.8745333785 0.0000157760 after 7438 LBFGS steps Proposed step size: 0.0000944843 New energy: -10089.8745333096 LBFGS step = 0.000094484 Function value and RMS = -10089.8745333096 0.0000350547 after 7439 LBFGS steps Proposed step size: 0.0000070023 New energy: -10089.8745333720 LBFGS step = 0.000007002 Function value and RMS = -10089.8745333720 0.0000105075 after 7440 LBFGS steps Proposed step size: 0.0000009557 New energy: -10089.8745333385 LBFGS step = 0.000000956 Function value and RMS = -10089.8745333385 0.0000104207 after 7441 LBFGS steps Proposed step size: 0.0000181417 New energy: -10089.8745333441 LBFGS step = 0.000018142 Function value and RMS = -10089.8745333441 0.0000144583 after 7442 LBFGS steps Proposed step size: 0.0000560928 New energy: -10089.8745333226 LBFGS step = 0.000056093 Function value and RMS = -10089.8745333226 0.0000374364 after 7443 LBFGS steps Proposed step size: 0.0000117040 New energy: -10089.8745333357 LBFGS step = 0.000011704 Function value and RMS = -10089.8745333357 0.0000131416 after 7444 LBFGS steps Proposed step size: 0.0000193784 New energy: -10089.8745333953 LBFGS step = 0.000019378 Function value and RMS = -10089.8745333953 0.0000104299 after 7445 LBFGS steps Proposed step size: 0.0000343524 New energy: -10089.8745333916 LBFGS step = 0.000034352 Function value and RMS = -10089.8745333916 0.0000130967 after 7446 LBFGS steps Proposed step size: 0.0000504419 New energy: -10089.8745333971 LBFGS step = 0.000050442 Function value and RMS = -10089.8745333971 0.0000157915 after 7447 LBFGS steps Proposed step size: 0.0001138467 New energy: -10089.8745334223 LBFGS step = 0.000113847 Function value and RMS = -10089.8745334223 0.0000522511 after 7448 LBFGS steps Proposed step size: 0.0000277377 New energy: -10089.8745333692 LBFGS step = 0.000027738 Function value and RMS = -10089.8745333692 0.0000121079 after 7449 LBFGS steps Proposed step size: 0.0000056232 New energy: -10089.8745333757 LBFGS step = 0.000005623 Function value and RMS = -10089.8745333757 0.0000102610 after 7450 LBFGS steps Proposed step size: 0.0000145822 New energy: -10089.8745333804 LBFGS step = 0.000014582 Function value and RMS = -10089.8745333804 0.0000141450 after 7451 LBFGS steps Proposed step size: 0.0000434163 New energy: -10089.8745333748 LBFGS step = 0.000043416 Function value and RMS = -10089.8745333748 0.0000258174 after 7452 LBFGS steps Proposed step size: 0.0000533124 New energy: -10089.8745333394 LBFGS step = 0.000053312 Function value and RMS = -10089.8745333394 0.0000146925 after 7453 LBFGS steps Proposed step size: 0.0000462780 New energy: -10089.8745333906 LBFGS step = 0.000046278 Function value and RMS = -10089.8745333906 0.0000113122 after 7454 LBFGS steps Proposed step size: 0.0000527203 New energy: -10089.8745333375 LBFGS step = 0.000052720 Function value and RMS = -10089.8745333375 0.0000179203 after 7455 LBFGS steps Proposed step size: 0.0000404611 New energy: -10089.8745333748 LBFGS step = 0.000040461 Function value and RMS = -10089.8745333748 0.0000184270 after 7456 LBFGS steps Proposed step size: 0.0000124557 New energy: -10089.8745334037 LBFGS step = 0.000012456 Function value and RMS = -10089.8745334037 0.0000141608 after 7457 LBFGS steps Proposed step size: 0.0000319273 New energy: -10089.8745334130 LBFGS step = 0.000031927 Function value and RMS = -10089.8745334130 0.0000219417 after 7458 LBFGS steps Proposed step size: 0.0000236519 New energy: -10089.8745334009 LBFGS step = 0.000023652 Function value and RMS = -10089.8745334009 0.0000198601 after 7459 LBFGS steps Proposed step size: 0.0000116105 New energy: -10089.8745333180 LBFGS step = 0.000011611 Function value and RMS = -10089.8745333180 0.0000149261 after 7460 LBFGS steps Proposed step size: 0.0000766263 New energy: -10089.8745333944 LBFGS step = 0.000076626 Function value and RMS = -10089.8745333944 0.0000157230 after 7461 LBFGS steps Proposed step size: 0.0000422093 New energy: -10089.8745333822 LBFGS step = 0.000042209 Function value and RMS = -10089.8745333822 0.0000254131 after 7462 LBFGS steps Proposed step size: 0.0000077895 New energy: -10089.8745333757 LBFGS step = 0.000007790 Function value and RMS = -10089.8745333757 0.0000162225 after 7463 LBFGS steps Proposed step size: 0.0000363615 New energy: -10089.8745333580 LBFGS step = 0.000036362 Function value and RMS = -10089.8745333580 0.0000123472 after 7464 LBFGS steps Proposed step size: 0.0000240328 New energy: -10089.8745333683 LBFGS step = 0.000024033 Function value and RMS = -10089.8745333683 0.0000139013 after 7465 LBFGS steps Proposed step size: 0.0000718696 New energy: -10089.8745333999 LBFGS step = 0.000071870 Function value and RMS = -10089.8745333999 0.0000236438 after 7466 LBFGS steps Proposed step size: 0.0000943288 New energy: -10089.8745333962 LBFGS step = 0.000094329 Function value and RMS = -10089.8745333962 0.0000367440 after 7467 LBFGS steps Proposed step size: 0.0000316917 New energy: -10089.8745333701 LBFGS step = 0.000031692 Function value and RMS = -10089.8745333701 0.0000112758 after 7468 LBFGS steps Proposed step size: 0.0000034455 New energy: -10089.8745333813 LBFGS step = 0.000003445 Function value and RMS = -10089.8745333813 0.0000103527 after 7469 LBFGS steps Proposed step size: 0.0000160267 New energy: -10089.8745333543 LBFGS step = 0.000016027 Function value and RMS = -10089.8745333543 0.0000147795 after 7470 LBFGS steps Proposed step size: 0.0000459119 New energy: -10089.8745333813 LBFGS step = 0.000045912 Function value and RMS = -10089.8745333813 0.0000237084 after 7471 LBFGS steps Proposed step size: 0.0000633366 New energy: -10089.8745333720 LBFGS step = 0.000063337 Function value and RMS = -10089.8745333720 0.0000165562 after 7472 LBFGS steps Proposed step size: 0.0000314305 New energy: -10089.8745334027 LBFGS step = 0.000031430 Function value and RMS = -10089.8745334027 0.0000113194 after 7473 LBFGS steps Proposed step size: 0.0000466304 New energy: -10089.8745333627 LBFGS step = 0.000046630 Function value and RMS = -10089.8745333627 0.0000157989 after 7474 LBFGS steps Proposed step size: 0.0000263955 New energy: -10089.8745334260 LBFGS step = 0.000026395 Function value and RMS = -10089.8745334260 0.0000177157 after 7475 LBFGS steps Proposed step size: 0.0000374277 New energy: -10089.8745333320 LBFGS step = 0.000037428 Function value and RMS = -10089.8745333320 0.0000158111 after 7476 LBFGS steps Proposed step size: 0.0000538883 New energy: -10089.8745333916 LBFGS step = 0.000053888 Function value and RMS = -10089.8745333916 0.0000345693 after 7477 LBFGS steps Proposed step size: 0.0000085808 New energy: -10089.8745333198 LBFGS step = 0.000008581 Function value and RMS = -10089.8745333198 0.0000130142 after 7478 LBFGS steps Proposed step size: 0.0000021819 New energy: -10089.8745333245 LBFGS step = 0.000002182 Function value and RMS = -10089.8745333245 0.0000113511 after 7479 LBFGS steps Proposed step size: 0.0000268917 New energy: -10089.8745333776 LBFGS step = 0.000026892 Function value and RMS = -10089.8745333776 0.0000143693 after 7480 LBFGS steps Proposed step size: 0.0000494077 New energy: -10089.8745333077 LBFGS step = 0.000049408 Function value and RMS = -10089.8745333077 0.0000170273 after 7481 LBFGS steps Proposed step size: 0.0001015881 New energy: -10089.8745334158 LBFGS step = 0.000101588 Function value and RMS = -10089.8745334158 0.0000323739 after 7482 LBFGS steps Proposed step size: 0.0000074135 New energy: -10089.8745334260 LBFGS step = 0.000007413 Function value and RMS = -10089.8745334260 0.0000106312 after 7483 LBFGS steps Proposed step size: 0.0000008016 New energy: -10089.8745334269 LBFGS step = 0.000000802 Function value and RMS = -10089.8745334269 0.0000104325 after 7484 LBFGS steps Proposed step size: 0.0000148017 New energy: -10089.8745333636 LBFGS step = 0.000014802 Function value and RMS = -10089.8745333636 0.0000133817 after 7485 LBFGS steps Proposed step size: 0.0000339903 New energy: -10089.8745334717 LBFGS step = 0.000033990 Function value and RMS = -10089.8745334717 0.0000260142 after 7486 LBFGS steps Proposed step size: 0.0000328413 New energy: -10089.8745333906 LBFGS step = 0.000032841 Function value and RMS = -10089.8745333906 0.0000132473 after 7487 LBFGS steps Proposed step size: 0.0000259482 New energy: -10089.8745334158 LBFGS step = 0.000025948 Function value and RMS = -10089.8745334158 0.0000106368 after 7488 LBFGS steps Proposed step size: 0.0000324605 New energy: -10089.8745334409 LBFGS step = 0.000032460 Function value and RMS = -10089.8745334409 0.0000144314 after 7489 LBFGS steps Proposed step size: 0.0000471470 New energy: -10089.8745333776 LBFGS step = 0.000047147 Function value and RMS = -10089.8745333776 0.0000233523 after 7490 LBFGS steps Proposed step size: 0.0000147928 New energy: -10089.8745334428 LBFGS step = 0.000014793 Function value and RMS = -10089.8745334428 0.0000134972 after 7491 LBFGS steps Proposed step size: 0.0000188243 New energy: -10089.8745333934 LBFGS step = 0.000018824 Function value and RMS = -10089.8745333934 0.0000112094 after 7492 LBFGS steps Proposed step size: 0.0000163472 New energy: -10089.8745333580 LBFGS step = 0.000016347 Function value and RMS = -10089.8745333580 0.0000142411 after 7493 LBFGS steps Proposed step size: 0.0000430068 New energy: -10089.8745333795 LBFGS step = 0.000043007 Function value and RMS = -10089.8745333795 0.0000205215 after 7494 LBFGS steps Proposed step size: 0.0000262025 New energy: -10089.8745333683 LBFGS step = 0.000026202 Function value and RMS = -10089.8745333683 0.0000131307 after 7495 LBFGS steps Proposed step size: 0.0000240379 New energy: -10089.8745333804 LBFGS step = 0.000024038 Function value and RMS = -10089.8745333804 0.0000123058 after 7496 LBFGS steps Proposed step size: 0.0000310929 New energy: -10089.8745333627 LBFGS step = 0.000031093 Function value and RMS = -10089.8745333627 0.0000164464 after 7497 LBFGS steps Proposed step size: 0.0000446694 New energy: -10089.8745333999 LBFGS step = 0.000044669 Function value and RMS = -10089.8745333999 0.0000180174 after 7498 LBFGS steps Proposed step size: 0.0000248571 New energy: -10089.8745334279 LBFGS step = 0.000024857 Function value and RMS = -10089.8745334279 0.0000130838 after 7499 LBFGS steps Proposed step size: 0.0000319976 New energy: -10089.8745334139 LBFGS step = 0.000031998 Function value and RMS = -10089.8745334139 0.0000147668 after 7500 LBFGS steps Proposed step size: 0.0000180223 New energy: -10089.8745334782 LBFGS step = 0.000018022 Function value and RMS = -10089.8745334782 0.0000147984 after 7501 LBFGS steps Proposed step size: 0.0000204279 New energy: -10089.8745334195 LBFGS step = 0.000020428 Function value and RMS = -10089.8745334195 0.0000137250 after 7502 LBFGS steps Proposed step size: 0.0000636524 New energy: -10089.8745333487 LBFGS step = 0.000063652 Function value and RMS = -10089.8745333487 0.0000271823 after 7503 LBFGS steps Proposed step size: 0.0000255030 New energy: -10089.8745333711 LBFGS step = 0.000025503 Function value and RMS = -10089.8745333711 0.0000140623 after 7504 LBFGS steps Proposed step size: 0.0000044480 New energy: -10089.8745334549 LBFGS step = 0.000004448 Function value and RMS = -10089.8745334549 0.0000118273 after 7505 LBFGS steps Proposed step size: 0.0000277478 New energy: -10089.8745333971 LBFGS step = 0.000027748 Function value and RMS = -10089.8745333971 0.0000154455 after 7506 LBFGS steps Proposed step size: 0.0000455826 New energy: -10089.8745333487 LBFGS step = 0.000045583 Function value and RMS = -10089.8745333487 0.0000279445 after 7507 LBFGS steps Proposed step size: 0.0000074450 New energy: -10089.8745333683 LBFGS step = 0.000007445 Function value and RMS = -10089.8745333683 0.0000148318 after 7508 LBFGS steps Proposed step size: 0.0000247384 New energy: -10089.8745334269 LBFGS step = 0.000024738 Function value and RMS = -10089.8745334269 0.0000108941 after 7509 LBFGS steps Proposed step size: 0.0000225255 New energy: -10089.8745334623 LBFGS step = 0.000022526 Function value and RMS = -10089.8745334623 0.0000127498 after 7510 LBFGS steps Proposed step size: 0.0000478111 New energy: -10089.8745333655 LBFGS step = 0.000047811 Function value and RMS = -10089.8745333655 0.0000203335 after 7511 LBFGS steps Proposed step size: 0.0000734281 New energy: -10089.8745334446 LBFGS step = 0.000073428 Function value and RMS = -10089.8745334446 0.0000235725 after 7512 LBFGS steps Proposed step size: 0.0000132775 New energy: -10089.8745334623 LBFGS step = 0.000013278 Function value and RMS = -10089.8745334623 0.0000103612 after 7513 LBFGS steps Proposed step size: 0.0000040064 New energy: -10089.8745333841 LBFGS step = 0.000004006 Function value and RMS = -10089.8745333841 0.0000114776 after 7514 LBFGS steps Proposed step size: 0.0000148406 New energy: -10089.8745334316 LBFGS step = 0.000014841 Function value and RMS = -10089.8745334316 0.0000142283 after 7515 LBFGS steps Proposed step size: 0.0000503027 New energy: -10089.8745334148 LBFGS step = 0.000050303 Function value and RMS = -10089.8745334148 0.0000411876 after 7516 LBFGS steps Proposed step size: 0.0000199946 New energy: -10089.8745334074 LBFGS step = 0.000019995 Function value and RMS = -10089.8745334074 0.0000124799 after 7517 LBFGS steps Proposed step size: 0.0000173623 New energy: -10089.8745334353 LBFGS step = 0.000017362 Function value and RMS = -10089.8745334353 0.0000097766 after 7518 LBFGS steps Proposed step size: 0.0000331753 New energy: -10089.8745334512 LBFGS step = 0.000033175 Function value and RMS = -10089.8745334512 0.0000126872 after 7519 LBFGS steps Proposed step size: 0.0000365391 New energy: -10089.8745333673 LBFGS step = 0.000036539 Function value and RMS = -10089.8745333673 0.0000153172 after 7520 LBFGS steps Proposed step size: 0.0000809637 New energy: -10089.8745333971 LBFGS step = 0.000080964 Function value and RMS = -10089.8745333971 0.0000449042 after 7521 LBFGS steps Proposed step size: 0.0000215104 New energy: -10089.8745334130 LBFGS step = 0.000021510 Function value and RMS = -10089.8745334130 0.0000110560 after 7522 LBFGS steps Proposed step size: 0.0000071597 New energy: -10089.8745334698 LBFGS step = 0.000007160 Function value and RMS = -10089.8745334698 0.0000096253 after 7523 LBFGS steps Proposed step size: 0.0000062510 New energy: -10089.8745334353 LBFGS step = 0.000006251 Function value and RMS = -10089.8745334353 0.0000128891 after 7524 LBFGS steps Proposed step size: 0.0000332680 New energy: -10089.8745334223 LBFGS step = 0.000033268 Function value and RMS = -10089.8745334223 0.0000205528 after 7525 LBFGS steps Proposed step size: 0.0000630750 New energy: -10089.8745334102 LBFGS step = 0.000063075 Function value and RMS = -10089.8745334102 0.0000178659 after 7526 LBFGS steps Proposed step size: 0.0000282363 New energy: -10089.8745334065 LBFGS step = 0.000028236 Function value and RMS = -10089.8745334065 0.0000108859 after 7527 LBFGS steps Proposed step size: 0.0000373687 New energy: -10089.8745334065 LBFGS step = 0.000037369 Function value and RMS = -10089.8745334065 0.0000128820 after 7528 LBFGS steps Proposed step size: 0.0000211691 New energy: -10089.8745334363 LBFGS step = 0.000021169 Function value and RMS = -10089.8745334363 0.0000157742 after 7529 LBFGS steps Proposed step size: 0.0000338767 New energy: -10089.8745333860 LBFGS step = 0.000033877 Function value and RMS = -10089.8745333860 0.0000134662 after 7530 LBFGS steps Proposed step size: 0.0000351480 New energy: -10089.8745334018 LBFGS step = 0.000035148 Function value and RMS = -10089.8745334018 0.0000322604 after 7531 LBFGS steps Proposed step size: 0.0000033651 New energy: -10089.8745333534 LBFGS step = 0.000003365 Function value and RMS = -10089.8745333534 0.0000125900 after 7532 LBFGS steps Proposed step size: 0.0000016203 New energy: -10089.8745334698 LBFGS step = 0.000001620 Function value and RMS = -10089.8745334698 0.0000105792 after 7533 LBFGS steps Proposed step size: 0.0000191839 New energy: -10089.8745334633 LBFGS step = 0.000019184 Function value and RMS = -10089.8745334633 0.0000133538 after 7534 LBFGS steps Proposed step size: 0.0000442258 New energy: -10089.8745334474 LBFGS step = 0.000044226 Function value and RMS = -10089.8745334474 0.0000181264 after 7535 LBFGS steps Proposed step size: 0.0000812530 New energy: -10089.8745334549 LBFGS step = 0.000081253 Function value and RMS = -10089.8745334549 0.0000278973 after 7536 LBFGS steps Proposed step size: 0.0000060446 New energy: -10089.8745334167 LBFGS step = 0.000006045 Function value and RMS = -10089.8745334167 0.0000113461 after 7537 LBFGS steps Proposed step size: 0.0000115112 New energy: -10089.8745334027 LBFGS step = 0.000011511 Function value and RMS = -10089.8745334027 0.0000115167 after 7538 LBFGS steps Proposed step size: 0.0000230460 New energy: -10089.8745334372 LBFGS step = 0.000023046 Function value and RMS = -10089.8745334372 0.0000141709 after 7539 LBFGS steps Proposed step size: 0.0000495473 New energy: -10089.8745334502 LBFGS step = 0.000049547 Function value and RMS = -10089.8745334502 0.0000246819 after 7540 LBFGS steps Proposed step size: 0.0000609459 New energy: -10089.8745333990 LBFGS step = 0.000060946 Function value and RMS = -10089.8745333990 0.0000151618 after 7541 LBFGS steps Proposed step size: 0.0000123680 New energy: -10089.8745334102 LBFGS step = 0.000012368 Function value and RMS = -10089.8745334102 0.0000108048 after 7542 LBFGS steps Proposed step size: 0.0000236614 New energy: -10089.8745333785 LBFGS step = 0.000023661 Function value and RMS = -10089.8745333785 0.0000159481 after 7543 LBFGS steps Proposed step size: 0.0000288386 New energy: -10089.8745334735 LBFGS step = 0.000028839 Function value and RMS = -10089.8745334735 0.0000183908 after 7544 LBFGS steps Proposed step size: 0.0000221223 New energy: -10089.8745334093 LBFGS step = 0.000022122 Function value and RMS = -10089.8745334093 0.0000144300 after 7545 LBFGS steps Proposed step size: 0.0000560481 New energy: -10089.8745333925 LBFGS step = 0.000056048 Function value and RMS = -10089.8745333925 0.0000227170 after 7546 LBFGS steps Proposed step size: 0.0000202338 New energy: -10089.8745334465 LBFGS step = 0.000020234 Function value and RMS = -10089.8745334465 0.0000154871 after 7547 LBFGS steps Proposed step size: 0.0000026400 New energy: -10089.8745334297 LBFGS step = 0.000002640 Function value and RMS = -10089.8745334297 0.0000113168 after 7548 LBFGS steps Proposed step size: 0.0000157222 New energy: -10089.8745334223 LBFGS step = 0.000015722 Function value and RMS = -10089.8745334223 0.0000102559 after 7549 LBFGS steps Proposed step size: 0.0000266480 New energy: -10089.8745334400 LBFGS step = 0.000026648 Function value and RMS = -10089.8745334400 0.0000155008 after 7550 LBFGS steps Proposed step size: 0.0000369607 New energy: -10089.8745334335 LBFGS step = 0.000036961 Function value and RMS = -10089.8745334335 0.0000119145 after 7551 LBFGS steps Proposed step size: 0.0000464872 New energy: -10089.8745334577 LBFGS step = 0.000046487 Function value and RMS = -10089.8745334577 0.0000191321 after 7552 LBFGS steps Proposed step size: 0.0000313817 New energy: -10089.8745334307 LBFGS step = 0.000031382 Function value and RMS = -10089.8745334307 0.0000110066 after 7553 LBFGS steps Proposed step size: 0.0000023050 New energy: -10089.8745334474 LBFGS step = 0.000002305 Function value and RMS = -10089.8745334474 0.0000107799 after 7554 LBFGS steps Proposed step size: 0.0000228851 New energy: -10089.8745333906 LBFGS step = 0.000022885 Function value and RMS = -10089.8745333906 0.0000246829 after 7555 LBFGS steps Proposed step size: 0.0000283009 New energy: -10089.8745334642 LBFGS step = 0.000028301 Function value and RMS = -10089.8745334642 0.0000119572 after 7556 LBFGS steps Proposed step size: 0.0000167730 New energy: -10089.8745334325 LBFGS step = 0.000016773 Function value and RMS = -10089.8745334325 0.0000102284 after 7557 LBFGS steps Proposed step size: 0.0000540275 New energy: -10089.8745334307 LBFGS step = 0.000054028 Function value and RMS = -10089.8745334307 0.0000171356 after 7558 LBFGS steps Proposed step size: 0.0000438755 New energy: -10089.8745335266 LBFGS step = 0.000043876 Function value and RMS = -10089.8745335266 0.0000211139 after 7559 LBFGS steps Proposed step size: 0.0000081038 New energy: -10089.8745333534 LBFGS step = 0.000008104 Function value and RMS = -10089.8745333534 0.0000102796 after 7560 LBFGS steps Proposed step size: 0.0000022375 New energy: -10089.8745334428 LBFGS step = 0.000002238 Function value and RMS = -10089.8745334428 0.0000085870 after 7561 LBFGS steps Proposed step size: 0.0000141159 New energy: -10089.8745334223 LBFGS step = 0.000014116 Function value and RMS = -10089.8745334223 0.0000111606 after 7562 LBFGS steps Proposed step size: 0.0000406162 New energy: -10089.8745334288 LBFGS step = 0.000040616 Function value and RMS = -10089.8745334288 0.0000200940 after 7563 LBFGS steps Proposed step size: 0.0000605862 New energy: -10089.8745334372 LBFGS step = 0.000060586 Function value and RMS = -10089.8745334372 0.0000150127 after 7564 LBFGS steps Proposed step size: 0.0000087527 New energy: -10089.8745334521 LBFGS step = 0.000008753 Function value and RMS = -10089.8745334521 0.0000092014 after 7565 LBFGS steps Proposed step size: 0.0000197814 New energy: -10089.8745334754 LBFGS step = 0.000019781 Function value and RMS = -10089.8745334754 0.0000121518 after 7566 LBFGS steps Proposed step size: 0.0000247905 New energy: -10089.8745334968 LBFGS step = 0.000024791 Function value and RMS = -10089.8745334968 0.0000172401 after 7567 LBFGS steps Proposed step size: 0.0000302846 New energy: -10089.8745334530 LBFGS step = 0.000030285 Function value and RMS = -10089.8745334530 0.0000128323 after 7568 LBFGS steps Proposed step size: 0.0000352324 New energy: -10089.8745334605 LBFGS step = 0.000035232 Function value and RMS = -10089.8745334605 0.0000163049 after 7569 LBFGS steps Proposed step size: 0.0000358516 New energy: -10089.8745333962 LBFGS step = 0.000035852 Function value and RMS = -10089.8745333962 0.0000130444 after 7570 LBFGS steps Proposed step size: 0.0000057896 New energy: -10089.8745334446 LBFGS step = 0.000005790 Function value and RMS = -10089.8745334446 0.0000112508 after 7571 LBFGS steps Proposed step size: 0.0000264658 New energy: -10089.8745334735 LBFGS step = 0.000026466 Function value and RMS = -10089.8745334735 0.0000183695 after 7572 LBFGS steps Proposed step size: 0.0000299610 New energy: -10089.8745333999 LBFGS step = 0.000029961 Function value and RMS = -10089.8745333999 0.0000164300 after 7573 LBFGS steps Proposed step size: 0.0000068971 New energy: -10089.8745334949 LBFGS step = 0.000006897 Function value and RMS = -10089.8745334949 0.0000110378 after 7574 LBFGS steps Proposed step size: 0.0000294201 New energy: -10089.8745334446 LBFGS step = 0.000029420 Function value and RMS = -10089.8745334446 0.0000087317 after 7575 LBFGS steps Proposed step size: 0.0000283738 New energy: -10089.8745335061 LBFGS step = 0.000028374 Function value and RMS = -10089.8745335061 0.0000126567 after 7576 LBFGS steps Proposed step size: 0.0000412623 New energy: -10089.8745334614 LBFGS step = 0.000041262 Function value and RMS = -10089.8745334614 0.0000136638 after 7577 LBFGS steps Proposed step size: 0.0000200087 New energy: -10089.8745334223 LBFGS step = 0.000020009 Function value and RMS = -10089.8745334223 0.0000136450 after 7578 LBFGS steps Proposed step size: 0.0000091250 New energy: -10089.8745334204 LBFGS step = 0.000009125 Function value and RMS = -10089.8745334204 0.0000104204 after 7579 LBFGS steps Proposed step size: 0.0000107264 New energy: -10089.8745334512 LBFGS step = 0.000010726 Function value and RMS = -10089.8745334512 0.0000114570 after 7580 LBFGS steps Proposed step size: 0.0000241047 New energy: -10089.8745334698 LBFGS step = 0.000024105 Function value and RMS = -10089.8745334698 0.0000169060 after 7581 LBFGS steps Proposed step size: 0.0000227525 New energy: -10089.8745334763 LBFGS step = 0.000022752 Function value and RMS = -10089.8745334763 0.0000108616 after 7582 LBFGS steps Proposed step size: 0.0000327590 New energy: -10089.8745334512 LBFGS step = 0.000032759 Function value and RMS = -10089.8745334512 0.0000105052 after 7583 LBFGS steps Proposed step size: 0.0000313604 New energy: -10089.8745334530 LBFGS step = 0.000031360 Function value and RMS = -10089.8745334530 0.0000140646 after 7584 LBFGS steps Proposed step size: 0.0000405114 New energy: -10089.8745334204 LBFGS step = 0.000040511 Function value and RMS = -10089.8745334204 0.0000131093 after 7585 LBFGS steps Proposed step size: 0.0000211357 New energy: -10089.8745334120 LBFGS step = 0.000021136 Function value and RMS = -10089.8745334120 0.0000119821 after 7586 LBFGS steps Proposed step size: 0.0000156648 New energy: -10089.8745334670 LBFGS step = 0.000015665 Function value and RMS = -10089.8745334670 0.0000108409 after 7587 LBFGS steps Proposed step size: 0.0000139970 New energy: -10089.8745334977 LBFGS step = 0.000013997 Function value and RMS = -10089.8745334977 0.0000114359 after 7588 LBFGS steps Proposed step size: 0.0000371849 New energy: -10089.8745334698 LBFGS step = 0.000037185 Function value and RMS = -10089.8745334698 0.0000148349 after 7589 LBFGS steps Proposed step size: 0.0000326435 New energy: -10089.8745334651 LBFGS step = 0.000032643 Function value and RMS = -10089.8745334651 0.0000119987 after 7590 LBFGS steps Proposed step size: 0.0000208769 New energy: -10089.8745334353 LBFGS step = 0.000020877 Function value and RMS = -10089.8745334353 0.0000108647 after 7591 LBFGS steps Proposed step size: 0.0000396489 New energy: -10089.8745334260 LBFGS step = 0.000039649 Function value and RMS = -10089.8745334260 0.0000137950 after 7592 LBFGS steps Proposed step size: 0.0000235886 New energy: -10089.8745334502 LBFGS step = 0.000023589 Function value and RMS = -10089.8745334502 0.0000145629 after 7593 LBFGS steps Proposed step size: 0.0000109058 New energy: -10089.8745334633 LBFGS step = 0.000010906 Function value and RMS = -10089.8745334633 0.0000113380 after 7594 LBFGS steps Proposed step size: 0.0000221332 New energy: -10089.8745334055 LBFGS step = 0.000022133 Function value and RMS = -10089.8745334055 0.0000130975 after 7595 LBFGS steps Proposed step size: 0.0000203621 New energy: -10089.8745335359 LBFGS step = 0.000020362 Function value and RMS = -10089.8745335359 0.0000140243 after 7596 LBFGS steps Proposed step size: 0.0000198175 New energy: -10089.8745335238 LBFGS step = 0.000019817 Function value and RMS = -10089.8745335238 0.0000116698 after 7597 LBFGS steps Proposed step size: 0.0000468862 New energy: -10089.8745334689 LBFGS step = 0.000046886 Function value and RMS = -10089.8745334689 0.0000156122 after 7598 LBFGS steps Proposed step size: 0.0000202841 New energy: -10089.8745334111 LBFGS step = 0.000020284 Function value and RMS = -10089.8745334111 0.0000130654 after 7599 LBFGS steps Proposed step size: 0.0000069765 New energy: -10089.8745334437 LBFGS step = 0.000006976 Function value and RMS = -10089.8745334437 0.0000118794 after 7600 LBFGS steps Proposed step size: 0.0000320584 New energy: -10089.8745334372 LBFGS step = 0.000032058 Function value and RMS = -10089.8745334372 0.0000165717 after 7601 LBFGS steps Proposed step size: 0.0000357124 New energy: -10089.8745334772 LBFGS step = 0.000035712 Function value and RMS = -10089.8745334772 0.0000230300 after 7602 LBFGS steps Proposed step size: 0.0000021948 New energy: -10089.8745334521 LBFGS step = 0.000002195 Function value and RMS = -10089.8745334521 0.0000109888 after 7603 LBFGS steps Proposed step size: 0.0000116741 New energy: -10089.8745334446 LBFGS step = 0.000011674 Function value and RMS = -10089.8745334446 0.0000080468 after 7604 LBFGS steps Proposed step size: 0.0000230659 New energy: -10089.8745335238 LBFGS step = 0.000023066 Function value and RMS = -10089.8745335238 0.0000104409 after 7605 LBFGS steps Proposed step size: 0.0000320261 New energy: -10089.8745334735 LBFGS step = 0.000032026 Function value and RMS = -10089.8745334735 0.0000126803 after 7606 LBFGS steps Proposed step size: 0.0000908686 New energy: -10089.8745334148 LBFGS step = 0.000090869 Function value and RMS = -10089.8745334148 0.0000404941 after 7607 LBFGS steps Proposed step size: 0.0000239024 New energy: -10089.8745335229 LBFGS step = 0.000023902 Function value and RMS = -10089.8745335229 0.0000091235 after 7608 LBFGS steps Proposed step size: 0.0000051152 New energy: -10089.8745334456 LBFGS step = 0.000005115 Function value and RMS = -10089.8745334456 0.0000080746 after 7609 LBFGS steps Proposed step size: 0.0000121009 New energy: -10089.8745334568 LBFGS step = 0.000012101 Function value and RMS = -10089.8745334568 0.0000108873 after 7610 LBFGS steps Proposed step size: 0.0000259758 New energy: -10089.8745334949 LBFGS step = 0.000025976 Function value and RMS = -10089.8745334949 0.0000256651 after 7611 LBFGS steps Proposed step size: 0.0000200931 New energy: -10089.8745334568 LBFGS step = 0.000020093 Function value and RMS = -10089.8745334568 0.0000111503 after 7612 LBFGS steps Proposed step size: 0.0000247617 New energy: -10089.8745334735 LBFGS step = 0.000024762 Function value and RMS = -10089.8745334735 0.0000089745 after 7613 LBFGS steps Proposed step size: 0.0000272241 New energy: -10089.8745334614 LBFGS step = 0.000027224 Function value and RMS = -10089.8745334614 0.0000110445 after 7614 LBFGS steps Proposed step size: 0.0000369813 New energy: -10089.8745334037 LBFGS step = 0.000036981 Function value and RMS = -10089.8745334037 0.0000161273 after 7615 LBFGS steps Proposed step size: 0.0000447403 New energy: -10089.8745333832 LBFGS step = 0.000044740 Function value and RMS = -10089.8745333832 0.0000179582 after 7616 LBFGS steps Proposed step size: 0.0000071565 New energy: -10089.8745334214 LBFGS step = 0.000007157 Function value and RMS = -10089.8745334214 0.0000089068 after 7617 LBFGS steps Proposed step size: 0.0000067289 New energy: -10089.8745334437 LBFGS step = 0.000006729 Function value and RMS = -10089.8745334437 0.0000102257 after 7618 LBFGS steps Proposed step size: 0.0000089580 New energy: -10089.8745334232 LBFGS step = 0.000008958 Function value and RMS = -10089.8745334232 0.0000124088 after 7619 LBFGS steps Proposed step size: 0.0000436948 New energy: -10089.8745334959 LBFGS step = 0.000043695 Function value and RMS = -10089.8745334959 0.0000288308 after 7620 LBFGS steps Proposed step size: 0.0000188668 New energy: -10089.8745334549 LBFGS step = 0.000018867 Function value and RMS = -10089.8745334549 0.0000097758 after 7621 LBFGS steps Proposed step size: 0.0000147270 New energy: -10089.8745334884 LBFGS step = 0.000014727 Function value and RMS = -10089.8745334884 0.0000081258 after 7622 LBFGS steps Proposed step size: 0.0000253157 New energy: -10089.8745335219 LBFGS step = 0.000025316 Function value and RMS = -10089.8745335219 0.0000105088 after 7623 LBFGS steps Proposed step size: 0.0000267255 New energy: -10089.8745334279 LBFGS step = 0.000026725 Function value and RMS = -10089.8745334279 0.0000132155 after 7624 LBFGS steps Proposed step size: 0.0000491560 New energy: -10089.8745334251 LBFGS step = 0.000049156 Function value and RMS = -10089.8745334251 0.0000254362 after 7625 LBFGS steps Proposed step size: 0.0000099822 New energy: -10089.8745334521 LBFGS step = 0.000009982 Function value and RMS = -10089.8745334521 0.0000087553 after 7626 LBFGS steps Proposed step size: 0.0000077182 New energy: -10089.8745334586 LBFGS step = 0.000007718 Function value and RMS = -10089.8745334586 0.0000083279 after 7627 LBFGS steps Proposed step size: 0.0000038464 New energy: -10089.8745334363 LBFGS step = 0.000003846 Function value and RMS = -10089.8745334363 0.0000110785 after 7628 LBFGS steps Proposed step size: 0.0000243420 New energy: -10089.8745333795 LBFGS step = 0.000024342 Function value and RMS = -10089.8745333795 0.0000155611 after 7629 LBFGS steps Proposed step size: 0.0000469574 New energy: -10089.8745334446 LBFGS step = 0.000046957 Function value and RMS = -10089.8745334446 0.0000143416 after 7630 LBFGS steps Proposed step size: 0.0000220806 New energy: -10089.8745334540 LBFGS step = 0.000022081 Function value and RMS = -10089.8745334540 0.0000088724 after 7631 LBFGS steps Proposed step size: 0.0000292397 New energy: -10089.8745334195 LBFGS step = 0.000029240 Function value and RMS = -10089.8745334195 0.0000110709 after 7632 LBFGS steps Proposed step size: 0.0000168747 New energy: -10089.8745335126 LBFGS step = 0.000016875 Function value and RMS = -10089.8745335126 0.0000125085 after 7633 LBFGS steps Proposed step size: 0.0000285856 New energy: -10089.8745334763 LBFGS step = 0.000028586 Function value and RMS = -10089.8745334763 0.0000137844 after 7634 LBFGS steps Proposed step size: 0.0000078982 New energy: -10089.8745334633 LBFGS step = 0.000007898 Function value and RMS = -10089.8745334633 0.0000146949 after 7635 LBFGS steps Proposed step size: 0.0000046187 New energy: -10089.8745333962 LBFGS step = 0.000004619 Function value and RMS = -10089.8745333962 0.0000095395 after 7636 LBFGS steps Proposed step size: 0.0000027237 New energy: -10089.8745334465 LBFGS step = 0.000002724 Function value and RMS = -10089.8745334465 0.0000093636 after 7637 LBFGS steps Proposed step size: 0.0000162093 New energy: -10089.8745335042 LBFGS step = 0.000016209 Function value and RMS = -10089.8745335042 0.0000113029 after 7638 LBFGS steps Proposed step size: 0.0000427293 New energy: -10089.8745334269 LBFGS step = 0.000042729 Function value and RMS = -10089.8745334269 0.0000177524 after 7639 LBFGS steps Proposed step size: 0.0000156091 New energy: -10089.8745334409 LBFGS step = 0.000015609 Function value and RMS = -10089.8745334409 0.0000090109 after 7640 LBFGS steps Proposed step size: 0.0000124339 New energy: -10089.8745334251 LBFGS step = 0.000012434 Function value and RMS = -10089.8745334251 0.0000092842 after 7641 LBFGS steps Proposed step size: 0.0000157114 New energy: -10089.8745334623 LBFGS step = 0.000015711 Function value and RMS = -10089.8745334623 0.0000112834 after 7642 LBFGS steps Proposed step size: 0.0000270608 New energy: -10089.8745334316 LBFGS step = 0.000027061 Function value and RMS = -10089.8745334316 0.0000233280 after 7643 LBFGS steps Proposed step size: 0.0000056902 New energy: -10089.8745334065 LBFGS step = 0.000005690 Function value and RMS = -10089.8745334065 0.0000101886 after 7644 LBFGS steps Proposed step size: 0.0000043771 New energy: -10089.8745335024 LBFGS step = 0.000004377 Function value and RMS = -10089.8745335024 0.0000085749 after 7645 LBFGS steps Proposed step size: 0.0000112522 New energy: -10089.8745334772 LBFGS step = 0.000011252 Function value and RMS = -10089.8745334772 0.0000108723 after 7646 LBFGS steps Proposed step size: 0.0000291373 New energy: -10089.8745334949 LBFGS step = 0.000029137 Function value and RMS = -10089.8745334949 0.0000133953 after 7647 LBFGS steps Proposed step size: 0.0000554050 New energy: -10089.8745334875 LBFGS step = 0.000055405 Function value and RMS = -10089.8745334875 0.0000313543 after 7648 LBFGS steps Proposed step size: 0.0000052565 New energy: -10089.8745334614 LBFGS step = 0.000005256 Function value and RMS = -10089.8745334614 0.0000083747 after 7649 LBFGS steps Proposed step size: 0.0000032628 New energy: -10089.8745334549 LBFGS step = 0.000003263 Function value and RMS = -10089.8745334549 0.0000075592 after 7650 LBFGS steps Proposed step size: 0.0000145879 New energy: -10089.8745334391 LBFGS step = 0.000014588 Function value and RMS = -10089.8745334391 0.0000104766 after 7651 LBFGS steps Proposed step size: 0.0000264852 New energy: -10089.8745334586 LBFGS step = 0.000026485 Function value and RMS = -10089.8745334586 0.0000142853 after 7652 LBFGS steps Proposed step size: 0.0000429336 New energy: -10089.8745334176 LBFGS step = 0.000042934 Function value and RMS = -10089.8745334176 0.0000161105 after 7653 LBFGS steps Proposed step size: 0.0000032062 New energy: -10089.8745334661 LBFGS step = 0.000003206 Function value and RMS = -10089.8745334661 0.0000079324 after 7654 LBFGS steps Proposed step size: 0.0000068675 New energy: -10089.8745334242 LBFGS step = 0.000006868 Function value and RMS = -10089.8745334242 0.0000096015 after 7655 LBFGS steps Proposed step size: 0.0000130974 New energy: -10089.8745334093 LBFGS step = 0.000013097 Function value and RMS = -10089.8745334093 0.0000113572 after 7656 LBFGS steps Proposed step size: 0.0000434419 New energy: -10089.8745335098 LBFGS step = 0.000043442 Function value and RMS = -10089.8745335098 0.0000295931 after 7657 LBFGS steps Proposed step size: 0.0000073088 New energy: -10089.8745334931 LBFGS step = 0.000007309 Function value and RMS = -10089.8745334931 0.0000089502 after 7658 LBFGS steps Proposed step size: 0.0000055952 New energy: -10089.8745334949 LBFGS step = 0.000005595 Function value and RMS = -10089.8745334949 0.0000071990 after 7659 LBFGS steps Proposed step size: 0.0000151904 New energy: -10089.8745334418 LBFGS step = 0.000015190 Function value and RMS = -10089.8745334418 0.0000094180 after 7660 LBFGS steps Proposed step size: 0.0000218709 New energy: -10089.8745334791 LBFGS step = 0.000021871 Function value and RMS = -10089.8745334791 0.0000120964 after 7661 LBFGS steps Proposed step size: 0.0000451228 New energy: -10089.8745334530 LBFGS step = 0.000045123 Function value and RMS = -10089.8745334530 0.0000193627 after 7662 LBFGS steps Proposed step size: 0.0000020477 New energy: -10089.8745334847 LBFGS step = 0.000002048 Function value and RMS = -10089.8745334847 0.0000078101 after 7663 LBFGS steps Proposed step size: 0.0000013618 New energy: -10089.8745334595 LBFGS step = 0.000001362 Function value and RMS = -10089.8745334595 0.0000082945 after 7664 LBFGS steps Proposed step size: 0.0000081746 New energy: -10089.8745333990 LBFGS step = 0.000008175 Function value and RMS = -10089.8745333990 0.0000105892 after 7665 LBFGS steps Proposed step size: 0.0000262079 New energy: -10089.8745335368 LBFGS step = 0.000026208 Function value and RMS = -10089.8745335368 0.0000225638 after 7666 LBFGS steps Proposed step size: 0.0000147570 New energy: -10089.8745335052 LBFGS step = 0.000014757 Function value and RMS = -10089.8745335052 0.0000094725 after 7667 LBFGS steps Proposed step size: 0.0000146156 New energy: -10089.8745335322 LBFGS step = 0.000014616 Function value and RMS = -10089.8745335322 0.0000074854 after 7668 LBFGS steps Proposed step size: 0.0000177033 New energy: -10089.8745335359 LBFGS step = 0.000017703 Function value and RMS = -10089.8745335359 0.0000095815 after 7669 LBFGS steps Proposed step size: 0.0000239155 New energy: -10089.8745334959 LBFGS step = 0.000023915 Function value and RMS = -10089.8745334959 0.0000122026 after 7670 LBFGS steps Proposed step size: 0.0000404159 New energy: -10089.8745334977 LBFGS step = 0.000040416 Function value and RMS = -10089.8745334977 0.0000207446 after 7671 LBFGS steps Proposed step size: 0.0000050810 New energy: -10089.8745335434 LBFGS step = 0.000005081 Function value and RMS = -10089.8745335434 0.0000079613 after 7672 LBFGS steps Proposed step size: 0.0000037220 New energy: -10089.8745334391 LBFGS step = 0.000003722 Function value and RMS = -10089.8745334391 0.0000081693 after 7673 LBFGS steps Proposed step size: 0.0000056222 New energy: -10089.8745334176 LBFGS step = 0.000005622 Function value and RMS = -10089.8745334176 0.0000102510 after 7674 LBFGS steps Proposed step size: 0.0000248385 New energy: -10089.8745334987 LBFGS step = 0.000024839 Function value and RMS = -10089.8745334987 0.0000145027 after 7675 LBFGS steps Proposed step size: 0.0000494165 New energy: -10089.8745334884 LBFGS step = 0.000049416 Function value and RMS = -10089.8745334884 0.0000201442 after 7676 LBFGS steps Proposed step size: 0.0000046002 New energy: -10089.8745334549 LBFGS step = 0.000004600 Function value and RMS = -10089.8745334549 0.0000080928 after 7677 LBFGS steps Proposed step size: 0.0000111405 New energy: -10089.8745335164 LBFGS step = 0.000011140 Function value and RMS = -10089.8745335164 0.0000086983 after 7678 LBFGS steps Proposed step size: 0.0000163716 New energy: -10089.8745334847 LBFGS step = 0.000016372 Function value and RMS = -10089.8745334847 0.0000106449 after 7679 LBFGS steps Proposed step size: 0.0000322892 New energy: -10089.8745334800 LBFGS step = 0.000032289 Function value and RMS = -10089.8745334800 0.0000231482 after 7680 LBFGS steps Proposed step size: 0.0000213447 New energy: -10089.8745334689 LBFGS step = 0.000021345 Function value and RMS = -10089.8745334689 0.0000097900 after 7681 LBFGS steps Proposed step size: 0.0000065566 New energy: -10089.8745334772 LBFGS step = 0.000006557 Function value and RMS = -10089.8745334772 0.0000078388 after 7682 LBFGS steps Proposed step size: 0.0000126277 New energy: -10089.8745334819 LBFGS step = 0.000012628 Function value and RMS = -10089.8745334819 0.0000105729 after 7683 LBFGS steps Proposed step size: 0.0000234022 New energy: -10089.8745334791 LBFGS step = 0.000023402 Function value and RMS = -10089.8745334791 0.0000147654 after 7684 LBFGS steps Proposed step size: 0.0000340234 New energy: -10089.8745334968 LBFGS step = 0.000034023 Function value and RMS = -10089.8745334968 0.0000110084 after 7685 LBFGS steps Proposed step size: 0.0000188072 New energy: -10089.8745334949 LBFGS step = 0.000018807 Function value and RMS = -10089.8745334949 0.0000087733 after 7686 LBFGS steps Proposed step size: 0.0000292660 New energy: -10089.8745334782 LBFGS step = 0.000029266 Function value and RMS = -10089.8745334782 0.0000150755 after 7687 LBFGS steps Proposed step size: 0.0000100501 New energy: -10089.8745334549 LBFGS step = 0.000010050 Function value and RMS = -10089.8745334549 0.0000120306 after 7688 LBFGS steps Proposed step size: 0.0000084604 New energy: -10089.8745334437 LBFGS step = 0.000008460 Function value and RMS = -10089.8745334437 0.0000100529 after 7689 LBFGS steps Proposed step size: 0.0000222574 New energy: -10089.8745334502 LBFGS step = 0.000022257 Function value and RMS = -10089.8745334502 0.0000115321 after 7690 LBFGS steps Proposed step size: 0.0000228152 New energy: -10089.8745335070 LBFGS step = 0.000022815 Function value and RMS = -10089.8745335070 0.0000175613 after 7691 LBFGS steps Proposed step size: 0.0000044866 New energy: -10089.8745335294 LBFGS step = 0.000004487 Function value and RMS = -10089.8745335294 0.0000105554 after 7692 LBFGS steps Proposed step size: 0.0000162446 New energy: -10089.8745334744 LBFGS step = 0.000016245 Function value and RMS = -10089.8745334744 0.0000088448 after 7693 LBFGS steps Proposed step size: 0.0000156964 New energy: -10089.8745335126 LBFGS step = 0.000015696 Function value and RMS = -10089.8745335126 0.0000102186 after 7694 LBFGS steps Proposed step size: 0.0000310718 New energy: -10089.8745334158 LBFGS step = 0.000031072 Function value and RMS = -10089.8745334158 0.0000115428 after 7695 LBFGS steps Proposed step size: 0.0000736933 New energy: -10089.8745334446 LBFGS step = 0.000073693 Function value and RMS = -10089.8745334446 0.0000570003 after 7696 LBFGS steps Proposed step size: 0.0000282456 New energy: -10089.8745334493 LBFGS step = 0.000028246 Function value and RMS = -10089.8745334493 0.0000087806 after 7697 LBFGS steps Proposed step size: 0.0000005182 New energy: -10089.8745335378 LBFGS step = 0.000000518 Function value and RMS = -10089.8745335378 0.0000067276 after 7698 LBFGS steps Proposed step size: 0.0000137363 New energy: -10089.8745334847 LBFGS step = 0.000013736 Function value and RMS = -10089.8745334847 0.0000081470 after 7699 LBFGS steps Proposed step size: 0.0000229342 New energy: -10089.8745335396 LBFGS step = 0.000022934 Function value and RMS = -10089.8745335396 0.0000110673 after 7700 LBFGS steps Proposed step size: 0.0000530528 New energy: -10089.8745334605 LBFGS step = 0.000053053 Function value and RMS = -10089.8745334605 0.0000197869 after 7701 LBFGS steps Proposed step size: 0.0000010483 New energy: -10089.8745334661 LBFGS step = 0.000001048 Function value and RMS = -10089.8745334661 0.0000075878 after 7702 LBFGS steps Proposed step size: 0.0000025606 New energy: -10089.8745334763 LBFGS step = 0.000002561 Function value and RMS = -10089.8745334763 0.0000076406 after 7703 LBFGS steps Proposed step size: 0.0000128142 New energy: -10089.8745334884 LBFGS step = 0.000012814 Function value and RMS = -10089.8745334884 0.0000101827 after 7704 LBFGS steps Proposed step size: 0.0000313899 New energy: -10089.8745334921 LBFGS step = 0.000031390 Function value and RMS = -10089.8745334921 0.0000225815 after 7705 LBFGS steps Proposed step size: 0.0000097075 New energy: -10089.8745334847 LBFGS step = 0.000009708 Function value and RMS = -10089.8745334847 0.0000089826 after 7706 LBFGS steps Proposed step size: 0.0000114211 New energy: -10089.8745335247 LBFGS step = 0.000011421 Function value and RMS = -10089.8745335247 0.0000073290 after 7707 LBFGS steps Proposed step size: 0.0000161039 New energy: -10089.8745334353 LBFGS step = 0.000016104 Function value and RMS = -10089.8745334353 0.0000093430 after 7708 LBFGS steps Proposed step size: 0.0000295369 New energy: -10089.8745334586 LBFGS step = 0.000029537 Function value and RMS = -10089.8745334586 0.0000127506 after 7709 LBFGS steps Proposed step size: 0.0000484743 New energy: -10089.8745334819 LBFGS step = 0.000048474 Function value and RMS = -10089.8745334819 0.0000194965 after 7710 LBFGS steps Proposed step size: 0.0000039391 New energy: -10089.8745334791 LBFGS step = 0.000003939 Function value and RMS = -10089.8745334791 0.0000077525 after 7711 LBFGS steps Proposed step size: 0.0000015433 New energy: -10089.8745334484 LBFGS step = 0.000001543 Function value and RMS = -10089.8745334484 0.0000083070 after 7712 LBFGS steps Proposed step size: 0.0000078414 New energy: -10089.8745335555 LBFGS step = 0.000007841 Function value and RMS = -10089.8745335555 0.0000103231 after 7713 LBFGS steps Proposed step size: 0.0000275999 New energy: -10089.8745334893 LBFGS step = 0.000027600 Function value and RMS = -10089.8745334893 0.0000189474 after 7714 LBFGS steps Proposed step size: 0.0000296365 New energy: -10089.8745334391 LBFGS step = 0.000029637 Function value and RMS = -10089.8745334391 0.0000094807 after 7715 LBFGS steps Proposed step size: 0.0000146956 New energy: -10089.8745335275 LBFGS step = 0.000014696 Function value and RMS = -10089.8745335275 0.0000073559 after 7716 LBFGS steps Proposed step size: 0.0000266204 New energy: -10089.8745335061 LBFGS step = 0.000026620 Function value and RMS = -10089.8745335061 0.0000106220 after 7717 LBFGS steps Proposed step size: 0.0000242976 New energy: -10089.8745334921 LBFGS step = 0.000024298 Function value and RMS = -10089.8745334921 0.0000167720 after 7718 LBFGS steps Proposed step size: 0.0000091726 New energy: -10089.8745335136 LBFGS step = 0.000009173 Function value and RMS = -10089.8745335136 0.0000104290 after 7719 LBFGS steps Proposed step size: 0.0000146529 New energy: -10089.8745334996 LBFGS step = 0.000014653 Function value and RMS = -10089.8745334996 0.0000080548 after 7720 LBFGS steps Proposed step size: 0.0000107751 New energy: -10089.8745335471 LBFGS step = 0.000010775 Function value and RMS = -10089.8745335471 0.0000096145 after 7721 LBFGS steps Proposed step size: 0.0000364533 New energy: -10089.8745334642 LBFGS step = 0.000036453 Function value and RMS = -10089.8745334642 0.0000174329 after 7722 LBFGS steps Proposed step size: 0.0000198919 New energy: -10089.8745334959 LBFGS step = 0.000019892 Function value and RMS = -10089.8745334959 0.0000103064 after 7723 LBFGS steps Proposed step size: 0.0000066693 New energy: -10089.8745334959 LBFGS step = 0.000006669 Function value and RMS = -10089.8745334959 0.0000082651 after 7724 LBFGS steps Proposed step size: 0.0000181777 New energy: -10089.8745335247 LBFGS step = 0.000018178 Function value and RMS = -10089.8745335247 0.0000110156 after 7725 LBFGS steps Proposed step size: 0.0000236905 New energy: -10089.8745335396 LBFGS step = 0.000023690 Function value and RMS = -10089.8745335396 0.0000132200 after 7726 LBFGS steps Proposed step size: 0.0000118062 New energy: -10089.8745335117 LBFGS step = 0.000011806 Function value and RMS = -10089.8745335117 0.0000095966 after 7727 LBFGS steps Proposed step size: 0.0000276626 New energy: -10089.8745334707 LBFGS step = 0.000027663 Function value and RMS = -10089.8745334707 0.0000098933 after 7728 LBFGS steps Proposed step size: 0.0000180193 New energy: -10089.8745334959 LBFGS step = 0.000018019 Function value and RMS = -10089.8745334959 0.0000131249 after 7729 LBFGS steps Proposed step size: 0.0000084608 New energy: -10089.8745334251 LBFGS step = 0.000008461 Function value and RMS = -10089.8745334251 0.0000100228 after 7730 LBFGS steps Proposed step size: 0.0000360455 New energy: -10089.8745334465 LBFGS step = 0.000036045 Function value and RMS = -10089.8745334465 0.0000107072 after 7731 LBFGS steps Proposed step size: 0.0000190919 New energy: -10089.8745335340 LBFGS step = 0.000019092 Function value and RMS = -10089.8745335340 0.0000181555 after 7732 LBFGS steps Proposed step size: 0.0000016890 New energy: -10089.8745335871 LBFGS step = 0.000001689 Function value and RMS = -10089.8745335871 0.0000099890 after 7733 LBFGS steps Proposed step size: 0.0000123043 New energy: -10089.8745335368 LBFGS step = 0.000012304 Function value and RMS = -10089.8745335368 0.0000072345 after 7734 LBFGS steps Proposed step size: 0.0000178275 New energy: -10089.8745334977 LBFGS step = 0.000017828 Function value and RMS = -10089.8745334977 0.0000097962 after 7735 LBFGS steps Proposed step size: 0.0000267343 New energy: -10089.8745335247 LBFGS step = 0.000026734 Function value and RMS = -10089.8745335247 0.0000100878 after 7736 LBFGS steps Proposed step size: 0.0000707104 New energy: -10089.8745335061 LBFGS step = 0.000070710 Function value and RMS = -10089.8745335061 0.0000552242 after 7737 LBFGS steps Proposed step size: 0.0000192156 New energy: -10089.8745334307 LBFGS step = 0.000019216 Function value and RMS = -10089.8745334307 0.0000091712 after 7738 LBFGS steps Proposed step size: 0.0000010474 New energy: -10089.8745334614 LBFGS step = 0.000001047 Function value and RMS = -10089.8745334614 0.0000065023 after 7739 LBFGS steps Proposed step size: 0.0000187582 New energy: -10089.8745335676 LBFGS step = 0.000018758 Function value and RMS = -10089.8745335676 0.0000078106 after 7740 LBFGS steps Proposed step size: 0.0000232137 New energy: -10089.8745335015 LBFGS step = 0.000023214 Function value and RMS = -10089.8745335015 0.0000124518 after 7741 LBFGS steps Proposed step size: 0.0000417414 New energy: -10089.8745335983 LBFGS step = 0.000041741 Function value and RMS = -10089.8745335983 0.0000094963 after 7742 LBFGS steps Proposed step size: 0.0000141902 New energy: -10089.8745334735 LBFGS step = 0.000014190 Function value and RMS = -10089.8745334735 0.0000089482 after 7743 LBFGS steps Proposed step size: 0.0000201527 New energy: -10089.8745335191 LBFGS step = 0.000020153 Function value and RMS = -10089.8745335191 0.0000103475 after 7744 LBFGS steps Proposed step size: 0.0000125605 New energy: -10089.8745335015 LBFGS step = 0.000012561 Function value and RMS = -10089.8745335015 0.0000106271 after 7745 LBFGS steps Proposed step size: 0.0000129620 New energy: -10089.8745334940 LBFGS step = 0.000012962 Function value and RMS = -10089.8745334940 0.0000086447 after 7746 LBFGS steps Proposed step size: 0.0000260218 New energy: -10089.8745334474 LBFGS step = 0.000026022 Function value and RMS = -10089.8745334474 0.0000118698 after 7747 LBFGS steps Proposed step size: 0.0000153958 New energy: -10089.8745334977 LBFGS step = 0.000015396 Function value and RMS = -10089.8745334977 0.0000093728 after 7748 LBFGS steps Proposed step size: 0.0000113964 New energy: -10089.8745335378 LBFGS step = 0.000011396 Function value and RMS = -10089.8745335378 0.0000086877 after 7749 LBFGS steps Proposed step size: 0.0000228329 New energy: -10089.8745335126 LBFGS step = 0.000022833 Function value and RMS = -10089.8745335126 0.0000116524 after 7750 LBFGS steps Proposed step size: 0.0000210462 New energy: -10089.8745335238 LBFGS step = 0.000021046 Function value and RMS = -10089.8745335238 0.0000141513 after 7751 LBFGS steps Proposed step size: 0.0000024522 New energy: -10089.8745334633 LBFGS step = 0.000002452 Function value and RMS = -10089.8745334633 0.0000083112 after 7752 LBFGS steps Proposed step size: 0.0000095087 New energy: -10089.8745335778 LBFGS step = 0.000009509 Function value and RMS = -10089.8745335778 0.0000074259 after 7753 LBFGS steps Proposed step size: 0.0000117702 New energy: -10089.8745334754 LBFGS step = 0.000011770 Function value and RMS = -10089.8745334754 0.0000084524 after 7754 LBFGS steps Proposed step size: 0.0000390001 New energy: -10089.8745334512 LBFGS step = 0.000039000 Function value and RMS = -10089.8745334512 0.0000222624 after 7755 LBFGS steps Proposed step size: 0.0000076842 New energy: -10089.8745334949 LBFGS step = 0.000007684 Function value and RMS = -10089.8745334949 0.0000075090 after 7756 LBFGS steps Proposed step size: 0.0000022973 New energy: -10089.8745333832 LBFGS step = 0.000002297 Function value and RMS = -10089.8745333832 0.0000062656 after 7757 LBFGS steps Proposed step size: 0.0000103437 New energy: -10089.8745334642 LBFGS step = 0.000010344 Function value and RMS = -10089.8745334642 0.0000079232 after 7758 LBFGS steps Proposed step size: 0.0000180784 New energy: -10089.8745335145 LBFGS step = 0.000018078 Function value and RMS = -10089.8745335145 0.0000143088 after 7759 LBFGS steps Proposed step size: 0.0000170350 New energy: -10089.8745334847 LBFGS step = 0.000017035 Function value and RMS = -10089.8745334847 0.0000081471 after 7760 LBFGS steps Proposed step size: 0.0000147433 New energy: -10089.8745334353 LBFGS step = 0.000014743 Function value and RMS = -10089.8745334353 0.0000063637 after 7761 LBFGS steps Proposed step size: 0.0000178321 New energy: -10089.8745335266 LBFGS step = 0.000017832 Function value and RMS = -10089.8745335266 0.0000094794 after 7762 LBFGS steps Proposed step size: 0.0000192070 New energy: -10089.8745334456 LBFGS step = 0.000019207 Function value and RMS = -10089.8745334456 0.0000108794 after 7763 LBFGS steps Proposed step size: 0.0000070196 New energy: -10089.8745335266 LBFGS step = 0.000007020 Function value and RMS = -10089.8745335266 0.0000071660 after 7764 LBFGS steps Proposed step size: 0.0000129823 New energy: -10089.8745334661 LBFGS step = 0.000012982 Function value and RMS = -10089.8745334661 0.0000074911 after 7765 LBFGS steps Proposed step size: 0.0000097261 New energy: -10089.8745335741 LBFGS step = 0.000009726 Function value and RMS = -10089.8745335741 0.0000107702 after 7766 LBFGS steps Proposed step size: 0.0000112612 New energy: -10089.8745335294 LBFGS step = 0.000011261 Function value and RMS = -10089.8745335294 0.0000081959 after 7767 LBFGS steps Proposed step size: 0.0000256268 New energy: -10089.8745334819 LBFGS step = 0.000025627 Function value and RMS = -10089.8745334819 0.0000108005 after 7768 LBFGS steps Proposed step size: 0.0000117484 New energy: -10089.8745335788 LBFGS step = 0.000011748 Function value and RMS = -10089.8745335788 0.0000090128 after 7769 LBFGS steps Proposed step size: 0.0000021029 New energy: -10089.8745335005 LBFGS step = 0.000002103 Function value and RMS = -10089.8745335005 0.0000073703 after 7770 LBFGS steps Proposed step size: 0.0000136516 New energy: -10089.8745335070 LBFGS step = 0.000013652 Function value and RMS = -10089.8745335070 0.0000110485 after 7771 LBFGS steps Proposed step size: 0.0000123675 New energy: -10089.8745335564 LBFGS step = 0.000012368 Function value and RMS = -10089.8745335564 0.0000117321 after 7772 LBFGS steps Proposed step size: 0.0000028094 New energy: -10089.8745335396 LBFGS step = 0.000002809 Function value and RMS = -10089.8745335396 0.0000075546 after 7773 LBFGS steps Proposed step size: 0.0000148117 New energy: -10089.8745335210 LBFGS step = 0.000014812 Function value and RMS = -10089.8745335210 0.0000060588 after 7774 LBFGS steps Proposed step size: 0.0000120893 New energy: -10089.8745335368 LBFGS step = 0.000012089 Function value and RMS = -10089.8745335368 0.0000073358 after 7775 LBFGS steps Proposed step size: 0.0000278983 New energy: -10089.8745335266 LBFGS step = 0.000027898 Function value and RMS = -10089.8745335266 0.0000239163 after 7776 LBFGS steps Proposed step size: 0.0000032533 New energy: -10089.8745335042 LBFGS step = 0.000003253 Function value and RMS = -10089.8745335042 0.0000070613 after 7777 LBFGS steps Proposed step size: 0.0000006146 New energy: -10089.8745335145 LBFGS step = 0.000000615 Function value and RMS = -10089.8745335145 0.0000052978 after 7778 LBFGS steps Proposed step size: 0.0000071557 New energy: -10089.8745335117 LBFGS step = 0.000007156 Function value and RMS = -10089.8745335117 0.0000072570 after 7779 LBFGS steps Proposed step size: 0.0000144709 New energy: -10089.8745334893 LBFGS step = 0.000014471 Function value and RMS = -10089.8745334893 0.0000091948 after 7780 LBFGS steps Proposed step size: 0.0000340576 New energy: -10089.8745334893 LBFGS step = 0.000034058 Function value and RMS = -10089.8745334893 0.0000168087 after 7781 LBFGS steps Proposed step size: 0.0000021541 New energy: -10089.8745335443 LBFGS step = 0.000002154 Function value and RMS = -10089.8745335443 0.0000059438 after 7782 LBFGS steps Proposed step size: 0.0000020901 New energy: -10089.8745335499 LBFGS step = 0.000002090 Function value and RMS = -10089.8745335499 0.0000059969 after 7783 LBFGS steps Proposed step size: 0.0000086911 New energy: -10089.8745335219 LBFGS step = 0.000008691 Function value and RMS = -10089.8745335219 0.0000077675 after 7784 LBFGS steps Proposed step size: 0.0000205516 New energy: -10089.8745335108 LBFGS step = 0.000020552 Function value and RMS = -10089.8745335108 0.0000192913 after 7785 LBFGS steps Proposed step size: 0.0000047073 New energy: -10089.8745335126 LBFGS step = 0.000004707 Function value and RMS = -10089.8745335126 0.0000072578 after 7786 LBFGS steps Proposed step size: 0.0000063560 New energy: -10089.8745335396 LBFGS step = 0.000006356 Function value and RMS = -10089.8745335396 0.0000058245 after 7787 LBFGS steps Proposed step size: 0.0000104429 New energy: -10089.8745334968 LBFGS step = 0.000010443 Function value and RMS = -10089.8745334968 0.0000074387 after 7788 LBFGS steps Proposed step size: 0.0000176130 New energy: -10089.8745334996 LBFGS step = 0.000017613 Function value and RMS = -10089.8745334996 0.0000093163 after 7789 LBFGS steps Proposed step size: 0.0000421723 New energy: -10089.8745334921 LBFGS step = 0.000042172 Function value and RMS = -10089.8745334921 0.0000265916 after 7790 LBFGS steps Proposed step size: 0.0000088030 New energy: -10089.8745334568 LBFGS step = 0.000008803 Function value and RMS = -10089.8745334568 0.0000064628 after 7791 LBFGS steps Proposed step size: 0.0000014631 New energy: -10089.8745335154 LBFGS step = 0.000001463 Function value and RMS = -10089.8745335154 0.0000057132 after 7792 LBFGS steps Proposed step size: 0.0000064527 New energy: -10089.8745335378 LBFGS step = 0.000006453 Function value and RMS = -10089.8745335378 0.0000075119 after 7793 LBFGS steps Proposed step size: 0.0000170178 New energy: -10089.8745335359 LBFGS step = 0.000017018 Function value and RMS = -10089.8745335359 0.0000131791 after 7794 LBFGS steps Proposed step size: 0.0000236112 New energy: -10089.8745335042 LBFGS step = 0.000023611 Function value and RMS = -10089.8745335042 0.0000085185 after 7795 LBFGS steps Proposed step size: 0.0000127078 New energy: -10089.8745335098 LBFGS step = 0.000012708 Function value and RMS = -10089.8745335098 0.0000062965 after 7796 LBFGS steps Proposed step size: 0.0000217173 New energy: -10089.8745335788 LBFGS step = 0.000021717 Function value and RMS = -10089.8745335788 0.0000103653 after 7797 LBFGS steps Proposed step size: 0.0000134372 New energy: -10089.8745335536 LBFGS step = 0.000013437 Function value and RMS = -10089.8745335536 0.0000112559 after 7798 LBFGS steps Proposed step size: 0.0000060056 New energy: -10089.8745335126 LBFGS step = 0.000006006 Function value and RMS = -10089.8745335126 0.0000087284 after 7799 LBFGS steps Proposed step size: 0.0000198433 New energy: -10089.8745335015 LBFGS step = 0.000019843 Function value and RMS = -10089.8745335015 0.0000131795 after 7800 LBFGS steps Proposed step size: 0.0000074863 New energy: -10089.8745334651 LBFGS step = 0.000007486 Function value and RMS = -10089.8745334651 0.0000103691 after 7801 LBFGS steps Proposed step size: 0.0000022010 New energy: -10089.8745335052 LBFGS step = 0.000002201 Function value and RMS = -10089.8745335052 0.0000079343 after 7802 LBFGS steps Proposed step size: 0.0000241664 New energy: -10089.8745334838 LBFGS step = 0.000024166 Function value and RMS = -10089.8745334838 0.0000068531 after 7803 LBFGS steps Proposed step size: 0.0000143388 New energy: -10089.8745335191 LBFGS step = 0.000014339 Function value and RMS = -10089.8745335191 0.0000108934 after 7804 LBFGS steps Proposed step size: 0.0000121055 New energy: -10089.8745335182 LBFGS step = 0.000012106 Function value and RMS = -10089.8745335182 0.0000084513 after 7805 LBFGS steps Proposed step size: 0.0000300188 New energy: -10089.8745334465 LBFGS step = 0.000030019 Function value and RMS = -10089.8745334465 0.0000112033 after 7806 LBFGS steps Proposed step size: 0.0000109335 New energy: -10089.8745334968 LBFGS step = 0.000010933 Function value and RMS = -10089.8745334968 0.0000107503 after 7807 LBFGS steps Proposed step size: 0.0000028976 New energy: -10089.8745335434 LBFGS step = 0.000002898 Function value and RMS = -10089.8745335434 0.0000074764 after 7808 LBFGS steps Proposed step size: 0.0000039474 New energy: -10089.8745335164 LBFGS step = 0.000003947 Function value and RMS = -10089.8745335164 0.0000062256 after 7809 LBFGS steps Proposed step size: 0.0000157075 New energy: -10089.8745335052 LBFGS step = 0.000015708 Function value and RMS = -10089.8745335052 0.0000093765 after 7810 LBFGS steps Proposed step size: 0.0000271363 New energy: -10089.8745335359 LBFGS step = 0.000027136 Function value and RMS = -10089.8745335359 0.0000080903 after 7811 LBFGS steps Proposed step size: 0.0000236921 New energy: -10089.8745335573 LBFGS step = 0.000023692 Function value and RMS = -10089.8745335573 0.0000105482 after 7812 LBFGS steps Proposed step size: 0.0000163202 New energy: -10089.8745335219 LBFGS step = 0.000016320 Function value and RMS = -10089.8745335219 0.0000069708 after 7813 LBFGS steps Proposed step size: 0.0000065939 New energy: -10089.8745335210 LBFGS step = 0.000006594 Function value and RMS = -10089.8745335210 0.0000072025 after 7814 LBFGS steps Proposed step size: 0.0000097222 New energy: -10089.8745334679 LBFGS step = 0.000009722 Function value and RMS = -10089.8745334679 0.0000141008 after 7815 LBFGS steps Proposed step size: 0.0000063292 New energy: -10089.8745335117 LBFGS step = 0.000006329 Function value and RMS = -10089.8745335117 0.0000069903 after 7816 LBFGS steps Proposed step size: 0.0000089990 New energy: -10089.8745334949 LBFGS step = 0.000008999 Function value and RMS = -10089.8745334949 0.0000067720 after 7817 LBFGS steps Proposed step size: 0.0000168055 New energy: -10089.8745334968 LBFGS step = 0.000016806 Function value and RMS = -10089.8745334968 0.0000085235 after 7818 LBFGS steps Proposed step size: 0.0000313109 New energy: -10089.8745335033 LBFGS step = 0.000031311 Function value and RMS = -10089.8745335033 0.0000186600 after 7819 LBFGS steps Proposed step size: 0.0000129313 New energy: -10089.8745334772 LBFGS step = 0.000012931 Function value and RMS = -10089.8745334772 0.0000083998 after 7820 LBFGS steps Proposed step size: 0.0000106825 New energy: -10089.8745335490 LBFGS step = 0.000010682 Function value and RMS = -10089.8745335490 0.0000066005 after 7821 LBFGS steps Proposed step size: 0.0000108961 New energy: -10089.8745335406 LBFGS step = 0.000010896 Function value and RMS = -10089.8745335406 0.0000083755 after 7822 LBFGS steps Proposed step size: 0.0000181282 New energy: -10089.8745335042 LBFGS step = 0.000018128 Function value and RMS = -10089.8745335042 0.0000115054 after 7823 LBFGS steps Proposed step size: 0.0000329434 New energy: -10089.8745334893 LBFGS step = 0.000032943 Function value and RMS = -10089.8745334893 0.0000141727 after 7824 LBFGS steps Proposed step size: 0.0000007210 New energy: -10089.8745335806 LBFGS step = 0.000000721 Function value and RMS = -10089.8745335806 0.0000065206 after 7825 LBFGS steps Proposed step size: 0.0000024807 New energy: -10089.8745335350 LBFGS step = 0.000002481 Function value and RMS = -10089.8745335350 0.0000077027 after 7826 LBFGS steps Proposed step size: 0.0000108169 New energy: -10089.8745335434 LBFGS step = 0.000010817 Function value and RMS = -10089.8745335434 0.0000093396 after 7827 LBFGS steps Proposed step size: 0.0000353107 New energy: -10089.8745335229 LBFGS step = 0.000035311 Function value and RMS = -10089.8745335229 0.0000250656 after 7828 LBFGS steps Proposed step size: 0.0000087257 New energy: -10089.8745335052 LBFGS step = 0.000008726 Function value and RMS = -10089.8745335052 0.0000079147 after 7829 LBFGS steps Proposed step size: 0.0000080466 New energy: -10089.8745335508 LBFGS step = 0.000008047 Function value and RMS = -10089.8745335508 0.0000064773 after 7830 LBFGS steps Proposed step size: 0.0000165478 New energy: -10089.8745335499 LBFGS step = 0.000016548 Function value and RMS = -10089.8745335499 0.0000084324 after 7831 LBFGS steps Proposed step size: 0.0000238167 New energy: -10089.8745335340 LBFGS step = 0.000023817 Function value and RMS = -10089.8745335340 0.0000109331 after 7832 LBFGS steps Proposed step size: 0.0000440501 New energy: -10089.8745335005 LBFGS step = 0.000044050 Function value and RMS = -10089.8745335005 0.0000189087 after 7833 LBFGS steps Proposed step size: 0.0000034232 New energy: -10089.8745335508 LBFGS step = 0.000003423 Function value and RMS = -10089.8745335508 0.0000072143 after 7834 LBFGS steps Proposed step size: 0.0000014258 New energy: -10089.8745334931 LBFGS step = 0.000001426 Function value and RMS = -10089.8745334931 0.0000076010 after 7835 LBFGS steps Proposed step size: 0.0000082086 New energy: -10089.8745335750 LBFGS step = 0.000008209 Function value and RMS = -10089.8745335750 0.0000095208 after 7836 LBFGS steps Proposed step size: 0.0000283078 New energy: -10089.8745334623 LBFGS step = 0.000028308 Function value and RMS = -10089.8745334623 0.0000167034 after 7837 LBFGS steps Proposed step size: 0.0000336750 New energy: -10089.8745335434 LBFGS step = 0.000033675 Function value and RMS = -10089.8745335434 0.0000092231 after 7838 LBFGS steps Proposed step size: 0.0000148436 New energy: -10089.8745335368 LBFGS step = 0.000014844 Function value and RMS = -10089.8745335368 0.0000068259 after 7839 LBFGS steps Proposed step size: 0.0000263371 New energy: -10089.8745335229 LBFGS step = 0.000026337 Function value and RMS = -10089.8745335229 0.0000105225 after 7840 LBFGS steps Proposed step size: 0.0000188398 New energy: -10089.8745334307 LBFGS step = 0.000018840 Function value and RMS = -10089.8745334307 0.0000129651 after 7841 LBFGS steps Proposed step size: 0.0000133995 New energy: -10089.8745335191 LBFGS step = 0.000013399 Function value and RMS = -10089.8745335191 0.0000102254 after 7842 LBFGS steps Proposed step size: 0.0000298561 New energy: -10089.8745335313 LBFGS step = 0.000029856 Function value and RMS = -10089.8745335313 0.0000162920 after 7843 LBFGS steps Proposed step size: 0.0000106988 New energy: -10089.8745335881 LBFGS step = 0.000010699 Function value and RMS = -10089.8745335881 0.0000103188 after 7844 LBFGS steps Proposed step size: 0.0000019157 New energy: -10089.8745335033 LBFGS step = 0.000001916 Function value and RMS = -10089.8745335033 0.0000084297 after 7845 LBFGS steps Proposed step size: 0.0000296143 New energy: -10089.8745334940 LBFGS step = 0.000029614 Function value and RMS = -10089.8745334940 0.0000115436 after 7846 LBFGS steps Proposed step size: 0.0000333934 New energy: -10089.8745334651 LBFGS step = 0.000033393 Function value and RMS = -10089.8745334651 0.0000160882 after 7847 LBFGS steps Proposed step size: 0.0000032260 New energy: -10089.8745335061 LBFGS step = 0.000003226 Function value and RMS = -10089.8745335061 0.0000091315 after 7848 LBFGS steps Proposed step size: 0.0000183439 New energy: -10089.8745335126 LBFGS step = 0.000018344 Function value and RMS = -10089.8745335126 0.0000073643 after 7849 LBFGS steps Proposed step size: 0.0000211215 New energy: -10089.8745335005 LBFGS step = 0.000021121 Function value and RMS = -10089.8745335005 0.0000094590 after 7850 LBFGS steps Proposed step size: 0.0000340502 New energy: -10089.8745335340 LBFGS step = 0.000034050 Function value and RMS = -10089.8745335340 0.0000121464 after 7851 LBFGS steps Proposed step size: 0.0000765847 New energy: -10089.8745334735 LBFGS step = 0.000076585 Function value and RMS = -10089.8745334735 0.0000304963 after 7852 LBFGS steps Proposed step size: 0.0000251519 New energy: -10089.8745335005 LBFGS step = 0.000025152 Function value and RMS = -10089.8745335005 0.0000070321 after 7853 LBFGS steps Proposed step size: 0.0000031695 New energy: -10089.8745334903 LBFGS step = 0.000003169 Function value and RMS = -10089.8745334903 0.0000064806 after 7854 LBFGS steps Proposed step size: 0.0000094747 New energy: -10089.8745335517 LBFGS step = 0.000009475 Function value and RMS = -10089.8745335517 0.0000085641 after 7855 LBFGS steps Proposed step size: 0.0000278659 New energy: -10089.8745334856 LBFGS step = 0.000027866 Function value and RMS = -10089.8745334856 0.0000174233 after 7856 LBFGS steps Proposed step size: 0.0000320656 New energy: -10089.8745335452 LBFGS step = 0.000032066 Function value and RMS = -10089.8745335452 0.0000089991 after 7857 LBFGS steps Proposed step size: 0.0000220049 New energy: -10089.8745334707 LBFGS step = 0.000022005 Function value and RMS = -10089.8745334707 0.0000068810 after 7858 LBFGS steps Proposed step size: 0.0000298082 New energy: -10089.8745335424 LBFGS step = 0.000029808 Function value and RMS = -10089.8745335424 0.0000092049 after 7859 LBFGS steps Proposed step size: 0.0000307430 New energy: -10089.8745334987 LBFGS step = 0.000030743 Function value and RMS = -10089.8745334987 0.0000152734 after 7860 LBFGS steps Proposed step size: 0.0000110673 New energy: -10089.8745335154 LBFGS step = 0.000011067 Function value and RMS = -10089.8745335154 0.0000095436 after 7861 LBFGS steps Proposed step size: 0.0000113361 New energy: -10089.8745335396 LBFGS step = 0.000011336 Function value and RMS = -10089.8745335396 0.0000079699 after 7862 LBFGS steps Proposed step size: 0.0000123754 New energy: -10089.8745335713 LBFGS step = 0.000012375 Function value and RMS = -10089.8745335713 0.0000109768 after 7863 LBFGS steps Proposed step size: 0.0000277933 New energy: -10089.8745335303 LBFGS step = 0.000027793 Function value and RMS = -10089.8745335303 0.0000108509 after 7864 LBFGS steps Proposed step size: 0.0000387876 New energy: -10089.8745335517 LBFGS step = 0.000038788 Function value and RMS = -10089.8745335517 0.0000118110 after 7865 LBFGS steps Proposed step size: 0.0000439014 New energy: -10089.8745334726 LBFGS step = 0.000043901 Function value and RMS = -10089.8745334726 0.0000114904 after 7866 LBFGS steps Proposed step size: 0.0000175487 New energy: -10089.8745335229 LBFGS step = 0.000017549 Function value and RMS = -10089.8745335229 0.0000093167 after 7867 LBFGS steps Proposed step size: 0.0000218221 New energy: -10089.8745335173 LBFGS step = 0.000021822 Function value and RMS = -10089.8745335173 0.0000102633 after 7868 LBFGS steps Proposed step size: 0.0000335257 New energy: -10089.8745335909 LBFGS step = 0.000033526 Function value and RMS = -10089.8745335909 0.0000192057 after 7869 LBFGS steps Proposed step size: 0.0000121207 New energy: -10089.8745335331 LBFGS step = 0.000012121 Function value and RMS = -10089.8745335331 0.0000090555 after 7870 LBFGS steps Proposed step size: 0.0000163172 New energy: -10089.8745335471 LBFGS step = 0.000016317 Function value and RMS = -10089.8745335471 0.0000086084 after 7871 LBFGS steps Proposed step size: 0.0000193295 New energy: -10089.8745335471 LBFGS step = 0.000019329 Function value and RMS = -10089.8745335471 0.0000104088 after 7872 LBFGS steps Proposed step size: 0.0000466293 New energy: -10089.8745335722 LBFGS step = 0.000046629 Function value and RMS = -10089.8745335722 0.0000169959 after 7873 LBFGS steps Proposed step size: 0.0000542790 New energy: -10089.8745335424 LBFGS step = 0.000054279 Function value and RMS = -10089.8745335424 0.0000137239 after 7874 LBFGS steps Proposed step size: 0.0000020744 New energy: -10089.8745335648 LBFGS step = 0.000002074 Function value and RMS = -10089.8745335648 0.0000077511 after 7875 LBFGS steps Proposed step size: 0.0000059327 New energy: -10089.8745335517 LBFGS step = 0.000005933 Function value and RMS = -10089.8745335517 0.0000095739 after 7876 LBFGS steps Proposed step size: 0.0000185821 New energy: -10089.8745335313 LBFGS step = 0.000018582 Function value and RMS = -10089.8745335313 0.0000121333 after 7877 LBFGS steps Proposed step size: 0.0000493009 New energy: -10089.8745335052 LBFGS step = 0.000049301 Function value and RMS = -10089.8745335052 0.0000142881 after 7878 LBFGS steps Proposed step size: 0.0000315897 New energy: -10089.8745335815 LBFGS step = 0.000031590 Function value and RMS = -10089.8745335815 0.0000099986 after 7879 LBFGS steps Proposed step size: 0.0000223554 New energy: -10089.8745336244 LBFGS step = 0.000022355 Function value and RMS = -10089.8745336244 0.0000097919 after 7880 LBFGS steps Proposed step size: 0.0000244202 New energy: -10089.8745335210 LBFGS step = 0.000024420 Function value and RMS = -10089.8745335210 0.0000115791 after 7881 LBFGS steps Proposed step size: 0.0000387620 New energy: -10089.8745335294 LBFGS step = 0.000038762 Function value and RMS = -10089.8745335294 0.0000154016 after 7882 LBFGS steps Proposed step size: 0.0000160153 New energy: -10089.8745335648 LBFGS step = 0.000016015 Function value and RMS = -10089.8745335648 0.0000098292 after 7883 LBFGS steps Proposed step size: 0.0000154935 New energy: -10089.8745335666 LBFGS step = 0.000015493 Function value and RMS = -10089.8745335666 0.0000093186 after 7884 LBFGS steps Proposed step size: 0.0000181912 New energy: -10089.8745335713 LBFGS step = 0.000018191 Function value and RMS = -10089.8745335713 0.0000106944 after 7885 LBFGS steps Proposed step size: 0.0000485919 New energy: -10089.8745334940 LBFGS step = 0.000048592 Function value and RMS = -10089.8745334940 0.0000172853 after 7886 LBFGS steps Proposed step size: 0.0000316691 New energy: -10089.8745335136 LBFGS step = 0.000031669 Function value and RMS = -10089.8745335136 0.0000109984 after 7887 LBFGS steps Proposed step size: 0.0000115853 New energy: -10089.8745335490 LBFGS step = 0.000011585 Function value and RMS = -10089.8745335490 0.0000092027 after 7888 LBFGS steps Proposed step size: 0.0000232210 New energy: -10089.8745335471 LBFGS step = 0.000023221 Function value and RMS = -10089.8745335471 0.0000112504 after 7889 LBFGS steps Proposed step size: 0.0000378221 New energy: -10089.8745335098 LBFGS step = 0.000037822 Function value and RMS = -10089.8745335098 0.0000203238 after 7890 LBFGS steps Proposed step size: 0.0000119270 New energy: -10089.8745335257 LBFGS step = 0.000011927 Function value and RMS = -10089.8745335257 0.0000110098 after 7891 LBFGS steps Proposed step size: 0.0000226727 New energy: -10089.8745334931 LBFGS step = 0.000022673 Function value and RMS = -10089.8745334931 0.0000091458 after 7892 LBFGS steps Proposed step size: 0.0000187244 New energy: -10089.8745335471 LBFGS step = 0.000018724 Function value and RMS = -10089.8745335471 0.0000105899 after 7893 LBFGS steps Proposed step size: 0.0000571843 New energy: -10089.8745335629 LBFGS step = 0.000057184 Function value and RMS = -10089.8745335629 0.0000228818 after 7894 LBFGS steps Proposed step size: 0.0000354188 New energy: -10089.8745335499 LBFGS step = 0.000035419 Function value and RMS = -10089.8745335499 0.0000103324 after 7895 LBFGS steps Proposed step size: 0.0000049497 New energy: -10089.8745334772 LBFGS step = 0.000004950 Function value and RMS = -10089.8745334772 0.0000082326 after 7896 LBFGS steps Proposed step size: 0.0000186266 New energy: -10089.8745335536 LBFGS step = 0.000018627 Function value and RMS = -10089.8745335536 0.0000100381 after 7897 LBFGS steps Proposed step size: 0.0000291007 New energy: -10089.8745335294 LBFGS step = 0.000029101 Function value and RMS = -10089.8745335294 0.0000220552 after 7898 LBFGS steps Proposed step size: 0.0000134368 New energy: -10089.8745335545 LBFGS step = 0.000013437 Function value and RMS = -10089.8745335545 0.0000112934 after 7899 LBFGS steps Proposed step size: 0.0000247200 New energy: -10089.8745335564 LBFGS step = 0.000024720 Function value and RMS = -10089.8745335564 0.0000080841 after 7900 LBFGS steps Proposed step size: 0.0000206631 New energy: -10089.8745334996 LBFGS step = 0.000020663 Function value and RMS = -10089.8745334996 0.0000097969 after 7901 LBFGS steps Proposed step size: 0.0000354647 New energy: -10089.8745336235 LBFGS step = 0.000035465 Function value and RMS = -10089.8745336235 0.0000113136 after 7902 LBFGS steps Proposed step size: 0.0000847296 New energy: -10089.8745335024 LBFGS step = 0.000084730 Function value and RMS = -10089.8745335024 0.0000467336 after 7903 LBFGS steps Proposed step size: 0.0000289847 New energy: -10089.8745334968 LBFGS step = 0.000028985 Function value and RMS = -10089.8745334968 0.0000095612 after 7904 LBFGS steps Proposed step size: 0.0000028397 New energy: -10089.8745335471 LBFGS step = 0.000002840 Function value and RMS = -10089.8745335471 0.0000072523 after 7905 LBFGS steps Proposed step size: 0.0000123274 New energy: -10089.8745335266 LBFGS step = 0.000012327 Function value and RMS = -10089.8745335266 0.0000098233 after 7906 LBFGS steps Proposed step size: 0.0000298900 New energy: -10089.8745335480 LBFGS step = 0.000029890 Function value and RMS = -10089.8745335480 0.0000115741 after 7907 LBFGS steps Proposed step size: 0.0000941590 New energy: -10089.8745335741 LBFGS step = 0.000094159 Function value and RMS = -10089.8745335741 0.0000428349 after 7908 LBFGS steps Proposed step size: 0.0000155795 New energy: -10089.8745335676 LBFGS step = 0.000015580 Function value and RMS = -10089.8745335676 0.0000084323 after 7909 LBFGS steps Proposed step size: 0.0000046812 New energy: -10089.8745335359 LBFGS step = 0.000004681 Function value and RMS = -10089.8745335359 0.0000068925 after 7910 LBFGS steps Proposed step size: 0.0000255612 New energy: -10089.8745335527 LBFGS step = 0.000025561 Function value and RMS = -10089.8745335527 0.0000095138 after 7911 LBFGS steps Proposed step size: 0.0000290921 New energy: -10089.8745335406 LBFGS step = 0.000029092 Function value and RMS = -10089.8745335406 0.0000139335 after 7912 LBFGS steps Proposed step size: 0.0000498506 New energy: -10089.8745335313 LBFGS step = 0.000049851 Function value and RMS = -10089.8745335313 0.0000128250 after 7913 LBFGS steps Proposed step size: 0.0000058695 New energy: -10089.8745335471 LBFGS step = 0.000005869 Function value and RMS = -10089.8745335471 0.0000076718 after 7914 LBFGS steps Proposed step size: 0.0000088107 New energy: -10089.8745335601 LBFGS step = 0.000008811 Function value and RMS = -10089.8745335601 0.0000097292 after 7915 LBFGS steps Proposed step size: 0.0000160985 New energy: -10089.8745335899 LBFGS step = 0.000016098 Function value and RMS = -10089.8745335899 0.0000123844 after 7916 LBFGS steps Proposed step size: 0.0000309621 New energy: -10089.8745335629 LBFGS step = 0.000030962 Function value and RMS = -10089.8745335629 0.0000097637 after 7917 LBFGS steps Proposed step size: 0.0000430408 New energy: -10089.8745335462 LBFGS step = 0.000043041 Function value and RMS = -10089.8745335462 0.0000152192 after 7918 LBFGS steps Proposed step size: 0.0000348168 New energy: -10089.8745335266 LBFGS step = 0.000034817 Function value and RMS = -10089.8745335266 0.0000098554 after 7919 LBFGS steps Proposed step size: 0.0000087363 New energy: -10089.8745336030 LBFGS step = 0.000008736 Function value and RMS = -10089.8745336030 0.0000095028 after 7920 LBFGS steps Proposed step size: 0.0000299109 New energy: -10089.8745335219 LBFGS step = 0.000029911 Function value and RMS = -10089.8745335219 0.0000176329 after 7921 LBFGS steps Proposed step size: 0.0000259460 New energy: -10089.8745335136 LBFGS step = 0.000025946 Function value and RMS = -10089.8745335136 0.0000122713 after 7922 LBFGS steps Proposed step size: 0.0000041378 New energy: -10089.8745336113 LBFGS step = 0.000004138 Function value and RMS = -10089.8745336113 0.0000085140 after 7923 LBFGS steps Proposed step size: 0.0000250286 New energy: -10089.8745335545 LBFGS step = 0.000025029 Function value and RMS = -10089.8745335545 0.0000088956 after 7924 LBFGS steps Proposed step size: 0.0000334020 New energy: -10089.8745335238 LBFGS step = 0.000033402 Function value and RMS = -10089.8745335238 0.0000160937 after 7925 LBFGS steps Proposed step size: 0.0000204525 New energy: -10089.8745335191 LBFGS step = 0.000020452 Function value and RMS = -10089.8745335191 0.0000104661 after 7926 LBFGS steps Proposed step size: 0.0000365649 New energy: -10089.8745335806 LBFGS step = 0.000036565 Function value and RMS = -10089.8745335806 0.0000089269 after 7927 LBFGS steps Proposed step size: 0.0000205625 New energy: -10089.8745335145 LBFGS step = 0.000020563 Function value and RMS = -10089.8745335145 0.0000117118 after 7928 LBFGS steps Proposed step size: 0.0000259281 New energy: -10089.8745335825 LBFGS step = 0.000025928 Function value and RMS = -10089.8745335825 0.0000109522 after 7929 LBFGS steps Proposed step size: 0.0000564429 New energy: -10089.8745336048 LBFGS step = 0.000056443 Function value and RMS = -10089.8745336048 0.0000280798 after 7930 LBFGS steps Proposed step size: 0.0000048724 New energy: -10089.8745336579 LBFGS step = 0.000004872 Function value and RMS = -10089.8745336579 0.0000094063 after 7931 LBFGS steps Proposed step size: 0.0000029632 New energy: -10089.8745335955 LBFGS step = 0.000002963 Function value and RMS = -10089.8745335955 0.0000079775 after 7932 LBFGS steps Proposed step size: 0.0000225347 New energy: -10089.8745336058 LBFGS step = 0.000022535 Function value and RMS = -10089.8745336058 0.0000104344 after 7933 LBFGS steps Proposed step size: 0.0000421252 New energy: -10089.8745335834 LBFGS step = 0.000042125 Function value and RMS = -10089.8745335834 0.0000182580 after 7934 LBFGS steps Proposed step size: 0.0000465545 New energy: -10089.8745335517 LBFGS step = 0.000046554 Function value and RMS = -10089.8745335517 0.0000099658 after 7935 LBFGS steps Proposed step size: 0.0000251214 New energy: -10089.8745336272 LBFGS step = 0.000025121 Function value and RMS = -10089.8745336272 0.0000079745 after 7936 LBFGS steps Proposed step size: 0.0000366785 New energy: -10089.8745335499 LBFGS step = 0.000036678 Function value and RMS = -10089.8745335499 0.0000128442 after 7937 LBFGS steps Proposed step size: 0.0000259294 New energy: -10089.8745335415 LBFGS step = 0.000025929 Function value and RMS = -10089.8745335415 0.0000145113 after 7938 LBFGS steps Proposed step size: 0.0000108032 New energy: -10089.8745335676 LBFGS step = 0.000010803 Function value and RMS = -10089.8745335676 0.0000101614 after 7939 LBFGS steps Proposed step size: 0.0000285297 New energy: -10089.8745335285 LBFGS step = 0.000028530 Function value and RMS = -10089.8745335285 0.0000111844 after 7940 LBFGS steps Proposed step size: 0.0000189863 New energy: -10089.8745335219 LBFGS step = 0.000018986 Function value and RMS = -10089.8745335219 0.0000123637 after 7941 LBFGS steps Proposed step size: 0.0000225686 New energy: -10089.8745335629 LBFGS step = 0.000022569 Function value and RMS = -10089.8745335629 0.0000111719 after 7942 LBFGS steps Proposed step size: 0.0000733723 New energy: -10089.8745335573 LBFGS step = 0.000073372 Function value and RMS = -10089.8745335573 0.0000220684 after 7943 LBFGS steps Proposed step size: 0.0000169521 New energy: -10089.8745335424 LBFGS step = 0.000016952 Function value and RMS = -10089.8745335424 0.0000103217 after 7944 LBFGS steps Proposed step size: 0.0000042610 New energy: -10089.8745335434 LBFGS step = 0.000004261 Function value and RMS = -10089.8745335434 0.0000083865 after 7945 LBFGS steps Proposed step size: 0.0000118936 New energy: -10089.8745336002 LBFGS step = 0.000011894 Function value and RMS = -10089.8745336002 0.0000100732 after 7946 LBFGS steps Proposed step size: 0.0000525716 New energy: -10089.8745335853 LBFGS step = 0.000052572 Function value and RMS = -10089.8745335853 0.0000235053 after 7947 LBFGS steps Proposed step size: 0.0000038357 New energy: -10089.8745335517 LBFGS step = 0.000003836 Function value and RMS = -10089.8745335517 0.0000102082 after 7948 LBFGS steps Proposed step size: 0.0000215869 New energy: -10089.8745335350 LBFGS step = 0.000021587 Function value and RMS = -10089.8745335350 0.0000069734 after 7949 LBFGS steps Proposed step size: 0.0000334185 New energy: -10089.8745335257 LBFGS step = 0.000033418 Function value and RMS = -10089.8745335257 0.0000097516 after 7950 LBFGS steps Proposed step size: 0.0000389687 New energy: -10089.8745334744 LBFGS step = 0.000038969 Function value and RMS = -10089.8745334744 0.0000108726 after 7951 LBFGS steps Proposed step size: 0.0000886406 New energy: -10089.8745335471 LBFGS step = 0.000088641 Function value and RMS = -10089.8745335471 0.0000442440 after 7952 LBFGS steps Proposed step size: 0.0000176795 New energy: -10089.8745335899 LBFGS step = 0.000017679 Function value and RMS = -10089.8745335899 0.0000097235 after 7953 LBFGS steps Proposed step size: 0.0000058188 New energy: -10089.8745336067 LBFGS step = 0.000005819 Function value and RMS = -10089.8745336067 0.0000063662 after 7954 LBFGS steps Proposed step size: 0.0000087547 New energy: -10089.8745336235 LBFGS step = 0.000008755 Function value and RMS = -10089.8745336235 0.0000083844 after 7955 LBFGS steps Proposed step size: 0.0000259135 New energy: -10089.8745335806 LBFGS step = 0.000025914 Function value and RMS = -10089.8745335806 0.0000098450 after 7956 LBFGS steps Proposed step size: 0.0000834553 New energy: -10089.8745335452 LBFGS step = 0.000083455 Function value and RMS = -10089.8745335452 0.0000421171 after 7957 LBFGS steps Proposed step size: 0.0000065964 New energy: -10089.8745335490 LBFGS step = 0.000006596 Function value and RMS = -10089.8745335490 0.0000082800 after 7958 LBFGS steps Proposed step size: 0.0000060576 New energy: -10089.8745335601 LBFGS step = 0.000006058 Function value and RMS = -10089.8745335601 0.0000067002 after 7959 LBFGS steps Proposed step size: 0.0000259889 New energy: -10089.8745335620 LBFGS step = 0.000025989 Function value and RMS = -10089.8745335620 0.0000085500 after 7960 LBFGS steps Proposed step size: 0.0000305476 New energy: -10089.8745335415 LBFGS step = 0.000030548 Function value and RMS = -10089.8745335415 0.0000131880 after 7961 LBFGS steps Proposed step size: 0.0000579434 New energy: -10089.8745336151 LBFGS step = 0.000057943 Function value and RMS = -10089.8745336151 0.0000157252 after 7962 LBFGS steps Proposed step size: 0.0000012677 New energy: -10089.8745335657 LBFGS step = 0.000001268 Function value and RMS = -10089.8745335657 0.0000078560 after 7963 LBFGS steps Proposed step size: 0.0000033300 New energy: -10089.8745335480 LBFGS step = 0.000003330 Function value and RMS = -10089.8745335480 0.0000093816 after 7964 LBFGS steps Proposed step size: 0.0000177088 New energy: -10089.8745336160 LBFGS step = 0.000017709 Function value and RMS = -10089.8745336160 0.0000112576 after 7965 LBFGS steps Proposed step size: 0.0000529188 New energy: -10089.8745335937 LBFGS step = 0.000052919 Function value and RMS = -10089.8745335937 0.0000279170 after 7966 LBFGS steps Proposed step size: 0.0000110983 New energy: -10089.8745335769 LBFGS step = 0.000011098 Function value and RMS = -10089.8745335769 0.0000081734 after 7967 LBFGS steps Proposed step size: 0.0000091965 New energy: -10089.8745335750 LBFGS step = 0.000009196 Function value and RMS = -10089.8745335750 0.0000071990 after 7968 LBFGS steps Proposed step size: 0.0000232947 New energy: -10089.8745335490 LBFGS step = 0.000023295 Function value and RMS = -10089.8745335490 0.0000096346 after 7969 LBFGS steps Proposed step size: 0.0000329531 New energy: -10089.8745335760 LBFGS step = 0.000032953 Function value and RMS = -10089.8745335760 0.0000146213 after 7970 LBFGS steps Proposed step size: 0.0000446027 New energy: -10089.8745335191 LBFGS step = 0.000044603 Function value and RMS = -10089.8745335191 0.0000119320 after 7971 LBFGS steps Proposed step size: 0.0000070519 New energy: -10089.8745335685 LBFGS step = 0.000007052 Function value and RMS = -10089.8745335685 0.0000078887 after 7972 LBFGS steps Proposed step size: 0.0000132954 New energy: -10089.8745335806 LBFGS step = 0.000013295 Function value and RMS = -10089.8745335806 0.0000111013 after 7973 LBFGS steps Proposed step size: 0.0000210173 New energy: -10089.8745335955 LBFGS step = 0.000021017 Function value and RMS = -10089.8745335955 0.0000136656 after 7974 LBFGS steps Proposed step size: 0.0000424826 New energy: -10089.8745335974 LBFGS step = 0.000042483 Function value and RMS = -10089.8745335974 0.0000108381 after 7975 LBFGS steps Proposed step size: 0.0000585184 New energy: -10089.8745335750 LBFGS step = 0.000058518 Function value and RMS = -10089.8745335750 0.0000236491 after 7976 LBFGS steps Proposed step size: 0.0000095555 New energy: -10089.8745335825 LBFGS step = 0.000009555 Function value and RMS = -10089.8745335825 0.0000093458 after 7977 LBFGS steps Proposed step size: 0.0000038478 New energy: -10089.8745335173 LBFGS step = 0.000003848 Function value and RMS = -10089.8745335173 0.0000082495 after 7978 LBFGS steps Proposed step size: 0.0000174033 New energy: -10089.8745336002 LBFGS step = 0.000017403 Function value and RMS = -10089.8745336002 0.0000100272 after 7979 LBFGS steps Proposed step size: 0.0000293745 New energy: -10089.8745335545 LBFGS step = 0.000029375 Function value and RMS = -10089.8745335545 0.0000148782 after 7980 LBFGS steps Proposed step size: 0.0000437403 New energy: -10089.8745335620 LBFGS step = 0.000043740 Function value and RMS = -10089.8745335620 0.0000106430 after 7981 LBFGS steps Proposed step size: 0.0000136388 New energy: -10089.8745335657 LBFGS step = 0.000013639 Function value and RMS = -10089.8745335657 0.0000077887 after 7982 LBFGS steps Proposed step size: 0.0000258109 New energy: -10089.8745335061 LBFGS step = 0.000025811 Function value and RMS = -10089.8745335061 0.0000115758 after 7983 LBFGS steps Proposed step size: 0.0000228083 New energy: -10089.8745335843 LBFGS step = 0.000022808 Function value and RMS = -10089.8745335843 0.0000149758 after 7984 LBFGS steps Proposed step size: 0.0000125366 New energy: -10089.8745335154 LBFGS step = 0.000012537 Function value and RMS = -10089.8745335154 0.0000105316 after 7985 LBFGS steps Proposed step size: 0.0000393307 New energy: -10089.8745335620 LBFGS step = 0.000039331 Function value and RMS = -10089.8745335620 0.0000100868 after 7986 LBFGS steps Proposed step size: 0.0000219494 New energy: -10089.8745335657 LBFGS step = 0.000021949 Function value and RMS = -10089.8745335657 0.0000132787 after 7987 LBFGS steps Proposed step size: 0.0000214407 New energy: -10089.8745335732 LBFGS step = 0.000021441 Function value and RMS = -10089.8745335732 0.0000109263 after 7988 LBFGS steps Proposed step size: 0.0000482368 New energy: -10089.8745335247 LBFGS step = 0.000048237 Function value and RMS = -10089.8745335247 0.0000175742 after 7989 LBFGS steps Proposed step size: 0.0000278767 New energy: -10089.8745335750 LBFGS step = 0.000027877 Function value and RMS = -10089.8745335750 0.0000121821 after 7990 LBFGS steps Proposed step size: 0.0000025021 New energy: -10089.8745335247 LBFGS step = 0.000002502 Function value and RMS = -10089.8745335247 0.0000086530 after 7991 LBFGS steps Proposed step size: 0.0000126109 New energy: -10089.8745335871 LBFGS step = 0.000012611 Function value and RMS = -10089.8745335871 0.0000080888 after 7992 LBFGS steps Proposed step size: 0.0000283871 New energy: -10089.8745335080 LBFGS step = 0.000028387 Function value and RMS = -10089.8745335080 0.0000172126 after 7993 LBFGS steps Proposed step size: 0.0000167668 New energy: -10089.8745336002 LBFGS step = 0.000016767 Function value and RMS = -10089.8745336002 0.0000111590 after 7994 LBFGS steps Proposed step size: 0.0000435156 New energy: -10089.8745335657 LBFGS step = 0.000043516 Function value and RMS = -10089.8745335657 0.0000082230 after 7995 LBFGS steps Proposed step size: 0.0000217684 New energy: -10089.8745335964 LBFGS step = 0.000021768 Function value and RMS = -10089.8745335964 0.0000088962 after 7996 LBFGS steps Proposed step size: 0.0000545739 New energy: -10089.8745335015 LBFGS step = 0.000054574 Function value and RMS = -10089.8745335015 0.0000260190 after 7997 LBFGS steps Proposed step size: 0.0000038755 New energy: -10089.8745336095 LBFGS step = 0.000003876 Function value and RMS = -10089.8745336095 0.0000087122 after 7998 LBFGS steps Proposed step size: 0.0000030459 New energy: -10089.8745335257 LBFGS step = 0.000003046 Function value and RMS = -10089.8745335257 0.0000071760 after 7999 LBFGS steps Proposed step size: 0.0000104570 New energy: -10089.8745335918 LBFGS step = 0.000010457 Function value and RMS = -10089.8745335918 0.0000085659 after 8000 LBFGS steps Proposed step size: 0.0000306443 New energy: -10089.8745335694 LBFGS step = 0.000030644 Function value and RMS = -10089.8745335694 0.0000151664 after 8001 LBFGS steps Proposed step size: 0.0000346796 New energy: -10089.8745335499 LBFGS step = 0.000034680 Function value and RMS = -10089.8745335499 0.0000090922 after 8002 LBFGS steps Proposed step size: 0.0000270070 New energy: -10089.8745336691 LBFGS step = 0.000027007 Function value and RMS = -10089.8745336691 0.0000076978 after 8003 LBFGS steps Proposed step size: 0.0000434893 New energy: -10089.8745335955 LBFGS step = 0.000043489 Function value and RMS = -10089.8745335955 0.0000137004 after 8004 LBFGS steps Proposed step size: 0.0000137507 New energy: -10089.8745336104 LBFGS step = 0.000013751 Function value and RMS = -10089.8745336104 0.0000109655 after 8005 LBFGS steps Proposed step size: 0.0000084239 New energy: -10089.8745335815 LBFGS step = 0.000008424 Function value and RMS = -10089.8745335815 0.0000099560 after 8006 LBFGS steps Proposed step size: 0.0000238036 New energy: -10089.8745335955 LBFGS step = 0.000023804 Function value and RMS = -10089.8745335955 0.0000133316 after 8007 LBFGS steps Proposed step size: 0.0000308600 New energy: -10089.8745335443 LBFGS step = 0.000030860 Function value and RMS = -10089.8745335443 0.0000152833 after 8008 LBFGS steps Proposed step size: 0.0000108954 New energy: -10089.8745335964 LBFGS step = 0.000010895 Function value and RMS = -10089.8745335964 0.0000100602 after 8009 LBFGS steps Proposed step size: 0.0000396238 New energy: -10089.8745335788 LBFGS step = 0.000039624 Function value and RMS = -10089.8745335788 0.0000091206 after 8010 LBFGS steps Proposed step size: 0.0000239276 New energy: -10089.8745336216 LBFGS step = 0.000023928 Function value and RMS = -10089.8745336216 0.0000106572 after 8011 LBFGS steps Proposed step size: 0.0000581609 New energy: -10089.8745336048 LBFGS step = 0.000058161 Function value and RMS = -10089.8745336048 0.0000132676 after 8012 LBFGS steps Proposed step size: 0.0000222838 New energy: -10089.8745336523 LBFGS step = 0.000022284 Function value and RMS = -10089.8745336523 0.0000121281 after 8013 LBFGS steps Proposed step size: 0.0000017758 New energy: -10089.8745335564 LBFGS step = 0.000001776 Function value and RMS = -10089.8745335564 0.0000099287 after 8014 LBFGS steps Proposed step size: 0.0000116271 New energy: -10089.8745335788 LBFGS step = 0.000011627 Function value and RMS = -10089.8745335788 0.0000102217 after 8015 LBFGS steps Proposed step size: 0.0000369548 New energy: -10089.8745335788 LBFGS step = 0.000036955 Function value and RMS = -10089.8745335788 0.0000160901 after 8016 LBFGS steps Proposed step size: 0.0000306898 New energy: -10089.8745336365 LBFGS step = 0.000030690 Function value and RMS = -10089.8745336365 0.0000104196 after 8017 LBFGS steps Proposed step size: 0.0000412174 New energy: -10089.8745336141 LBFGS step = 0.000041217 Function value and RMS = -10089.8745336141 0.0000086813 after 8018 LBFGS steps Proposed step size: 0.0000296886 New energy: -10089.8745335778 LBFGS step = 0.000029689 Function value and RMS = -10089.8745335778 0.0000116142 after 8019 LBFGS steps Proposed step size: 0.0000343197 New energy: -10089.8745335396 LBFGS step = 0.000034320 Function value and RMS = -10089.8745335396 0.0000102401 after 8020 LBFGS steps Proposed step size: 0.0000247183 New energy: -10089.8745336169 LBFGS step = 0.000024718 Function value and RMS = -10089.8745336169 0.0000120219 after 8021 LBFGS steps Proposed step size: 0.0000161730 New energy: -10089.8745335899 LBFGS step = 0.000016173 Function value and RMS = -10089.8745335899 0.0000109353 after 8022 LBFGS steps Proposed step size: 0.0000056983 New energy: -10089.8745335694 LBFGS step = 0.000005698 Function value and RMS = -10089.8745335694 0.0000091010 after 8023 LBFGS steps Proposed step size: 0.0000213659 New energy: -10089.8745335685 LBFGS step = 0.000021366 Function value and RMS = -10089.8745335685 0.0000098336 after 8024 LBFGS steps Proposed step size: 0.0000453005 New energy: -10089.8745335350 LBFGS step = 0.000045301 Function value and RMS = -10089.8745335350 0.0000196699 after 8025 LBFGS steps Proposed step size: 0.0000190015 New energy: -10089.8745335499 LBFGS step = 0.000019001 Function value and RMS = -10089.8745335499 0.0000097266 after 8026 LBFGS steps Proposed step size: 0.0000300744 New energy: -10089.8745335462 LBFGS step = 0.000030074 Function value and RMS = -10089.8745335462 0.0000082511 after 8027 LBFGS steps Proposed step size: 0.0000229196 New energy: -10089.8745335955 LBFGS step = 0.000022920 Function value and RMS = -10089.8745335955 0.0000098453 after 8028 LBFGS steps Proposed step size: 0.0000483545 New energy: -10089.8745335676 LBFGS step = 0.000048355 Function value and RMS = -10089.8745335676 0.0000210694 after 8029 LBFGS steps Proposed step size: 0.0000266589 New energy: -10089.8745335564 LBFGS step = 0.000026659 Function value and RMS = -10089.8745335564 0.0000095497 after 8030 LBFGS steps Proposed step size: 0.0000039408 New energy: -10089.8745336113 LBFGS step = 0.000003941 Function value and RMS = -10089.8745336113 0.0000076439 after 8031 LBFGS steps Proposed step size: 0.0000170581 New energy: -10089.8745336831 LBFGS step = 0.000017058 Function value and RMS = -10089.8745336831 0.0000104720 after 8032 LBFGS steps Proposed step size: 0.0000372739 New energy: -10089.8745335797 LBFGS step = 0.000037274 Function value and RMS = -10089.8745335797 0.0000203253 after 8033 LBFGS steps Proposed step size: 0.0000108549 New energy: -10089.8745336505 LBFGS step = 0.000010855 Function value and RMS = -10089.8745336505 0.0000095392 after 8034 LBFGS steps Proposed step size: 0.0000258208 New energy: -10089.8745336505 LBFGS step = 0.000025821 Function value and RMS = -10089.8745336505 0.0000073300 after 8035 LBFGS steps Proposed step size: 0.0000257009 New energy: -10089.8745335517 LBFGS step = 0.000025701 Function value and RMS = -10089.8745335517 0.0000091016 after 8036 LBFGS steps Proposed step size: 0.0000379853 New energy: -10089.8745335992 LBFGS step = 0.000037985 Function value and RMS = -10089.8745335992 0.0000100647 after 8037 LBFGS steps Proposed step size: 0.0000794995 New energy: -10089.8745335611 LBFGS step = 0.000079499 Function value and RMS = -10089.8745335611 0.0000534559 after 8038 LBFGS steps Proposed step size: 0.0000272383 New energy: -10089.8745335499 LBFGS step = 0.000027238 Function value and RMS = -10089.8745335499 0.0000085473 after 8039 LBFGS steps Proposed step size: 0.0000033436 New energy: -10089.8745335732 LBFGS step = 0.000003344 Function value and RMS = -10089.8745335732 0.0000062732 after 8040 LBFGS steps Proposed step size: 0.0000099021 New energy: -10089.8745335899 LBFGS step = 0.000009902 Function value and RMS = -10089.8745335899 0.0000077178 after 8041 LBFGS steps Proposed step size: 0.0000237561 New energy: -10089.8745335536 LBFGS step = 0.000023756 Function value and RMS = -10089.8745335536 0.0000095475 after 8042 LBFGS steps Proposed step size: 0.0000738191 New energy: -10089.8745336132 LBFGS step = 0.000073819 Function value and RMS = -10089.8745336132 0.0000269794 after 8043 LBFGS steps Proposed step size: 0.0000026625 New energy: -10089.8745335666 LBFGS step = 0.000002663 Function value and RMS = -10089.8745335666 0.0000073499 after 8044 LBFGS steps Proposed step size: 0.0000035274 New energy: -10089.8745335331 LBFGS step = 0.000003527 Function value and RMS = -10089.8745335331 0.0000066771 after 8045 LBFGS steps Proposed step size: 0.0000182434 New energy: -10089.8745335778 LBFGS step = 0.000018243 Function value and RMS = -10089.8745335778 0.0000092335 after 8046 LBFGS steps Proposed step size: 0.0000341426 New energy: -10089.8745336002 LBFGS step = 0.000034143 Function value and RMS = -10089.8745336002 0.0000215058 after 8047 LBFGS steps Proposed step size: 0.0000112574 New energy: -10089.8745335564 LBFGS step = 0.000011257 Function value and RMS = -10089.8745335564 0.0000090135 after 8048 LBFGS steps Proposed step size: 0.0000122696 New energy: -10089.8745335769 LBFGS step = 0.000012270 Function value and RMS = -10089.8745335769 0.0000066385 after 8049 LBFGS steps Proposed step size: 0.0000159330 New energy: -10089.8745335322 LBFGS step = 0.000015933 Function value and RMS = -10089.8745335322 0.0000079402 after 8050 LBFGS steps Proposed step size: 0.0000303051 New energy: -10089.8745335108 LBFGS step = 0.000030305 Function value and RMS = -10089.8745335108 0.0000099441 after 8051 LBFGS steps Proposed step size: 0.0000588099 New energy: -10089.8745336579 LBFGS step = 0.000058810 Function value and RMS = -10089.8745336579 0.0000271697 after 8052 LBFGS steps Proposed step size: 0.0000109474 New energy: -10089.8745336067 LBFGS step = 0.000010947 Function value and RMS = -10089.8745336067 0.0000070645 after 8053 LBFGS steps Proposed step size: 0.0000016557 New energy: -10089.8745335899 LBFGS step = 0.000001656 Function value and RMS = -10089.8745335899 0.0000059669 after 8054 LBFGS steps Proposed step size: 0.0000084614 New energy: -10089.8745336067 LBFGS step = 0.000008461 Function value and RMS = -10089.8745336067 0.0000079489 after 8055 LBFGS steps Proposed step size: 0.0000215660 New energy: -10089.8745336225 LBFGS step = 0.000021566 Function value and RMS = -10089.8745336225 0.0000109234 after 8056 LBFGS steps Proposed step size: 0.0000533706 New energy: -10089.8745335909 LBFGS step = 0.000053371 Function value and RMS = -10089.8745335909 0.0000193081 after 8057 LBFGS steps Proposed step size: 0.0000047482 New energy: -10089.8745335964 LBFGS step = 0.000004748 Function value and RMS = -10089.8745335964 0.0000072895 after 8058 LBFGS steps Proposed step size: 0.0000083938 New energy: -10089.8745335657 LBFGS step = 0.000008394 Function value and RMS = -10089.8745335657 0.0000074065 after 8059 LBFGS steps Proposed step size: 0.0000167098 New energy: -10089.8745335722 LBFGS step = 0.000016710 Function value and RMS = -10089.8745335722 0.0000092316 after 8060 LBFGS steps Proposed step size: 0.0000319464 New energy: -10089.8745335815 LBFGS step = 0.000031946 Function value and RMS = -10089.8745335815 0.0000165451 after 8061 LBFGS steps Proposed step size: 0.0000346156 New energy: -10089.8745335778 LBFGS step = 0.000034616 Function value and RMS = -10089.8745335778 0.0000091396 after 8062 LBFGS steps Proposed step size: 0.0000064937 New energy: -10089.8745335964 LBFGS step = 0.000006494 Function value and RMS = -10089.8745335964 0.0000067401 after 8063 LBFGS steps Proposed step size: 0.0000116746 New energy: -10089.8745336011 LBFGS step = 0.000011675 Function value and RMS = -10089.8745336011 0.0000109696 after 8064 LBFGS steps Proposed step size: 0.0000162975 New energy: -10089.8745335778 LBFGS step = 0.000016298 Function value and RMS = -10089.8745335778 0.0000122087 after 8065 LBFGS steps Proposed step size: 0.0000147207 New energy: -10089.8745335573 LBFGS step = 0.000014721 Function value and RMS = -10089.8745335573 0.0000098172 after 8066 LBFGS steps Proposed step size: 0.0000469957 New energy: -10089.8745336113 LBFGS step = 0.000046996 Function value and RMS = -10089.8745336113 0.0000147273 after 8067 LBFGS steps Proposed step size: 0.0000249618 New energy: -10089.8745336309 LBFGS step = 0.000024962 Function value and RMS = -10089.8745336309 0.0000150128 after 8068 LBFGS steps Proposed step size: 0.0000060178 New energy: -10089.8745335815 LBFGS step = 0.000006018 Function value and RMS = -10089.8745335815 0.0000083706 after 8069 LBFGS steps Proposed step size: 0.0000024172 New energy: -10089.8745336141 LBFGS step = 0.000002417 Function value and RMS = -10089.8745336141 0.0000062683 after 8070 LBFGS steps Proposed step size: 0.0000136244 New energy: -10089.8745336104 LBFGS step = 0.000013624 Function value and RMS = -10089.8745336104 0.0000086079 after 8071 LBFGS steps Proposed step size: 0.0000271802 New energy: -10089.8745336151 LBFGS step = 0.000027180 Function value and RMS = -10089.8745336151 0.0000101302 after 8072 LBFGS steps Proposed step size: 0.0000722720 New energy: -10089.8745336318 LBFGS step = 0.000072272 Function value and RMS = -10089.8745336318 0.0000391372 after 8073 LBFGS steps Proposed step size: 0.0000214465 New energy: -10089.8745336141 LBFGS step = 0.000021446 Function value and RMS = -10089.8745336141 0.0000066154 after 8074 LBFGS steps Proposed step size: 0.0000008084 New energy: -10089.8745335685 LBFGS step = 0.000000808 Function value and RMS = -10089.8745335685 0.0000056175 after 8075 LBFGS steps Proposed step size: 0.0000130407 New energy: -10089.8745336924 LBFGS step = 0.000013041 Function value and RMS = -10089.8745336924 0.0000074347 after 8076 LBFGS steps Proposed step size: 0.0000219118 New energy: -10089.8745335937 LBFGS step = 0.000021912 Function value and RMS = -10089.8745335937 0.0000115238 after 8077 LBFGS steps Proposed step size: 0.0000416530 New energy: -10089.8745335741 LBFGS step = 0.000041653 Function value and RMS = -10089.8745335741 0.0000129562 after 8078 LBFGS steps Proposed step size: 0.0000057023 New energy: -10089.8745336113 LBFGS step = 0.000005702 Function value and RMS = -10089.8745336113 0.0000067679 after 8079 LBFGS steps Proposed step size: 0.0000088078 New energy: -10089.8745336179 LBFGS step = 0.000008808 Function value and RMS = -10089.8745336179 0.0000080926 after 8080 LBFGS steps Proposed step size: 0.0000126310 New energy: -10089.8745336207 LBFGS step = 0.000012631 Function value and RMS = -10089.8745336207 0.0000097811 after 8081 LBFGS steps Proposed step size: 0.0000372172 New energy: -10089.8745336188 LBFGS step = 0.000037217 Function value and RMS = -10089.8745336188 0.0000178143 after 8082 LBFGS steps Proposed step size: 0.0000074261 New energy: -10089.8745336030 LBFGS step = 0.000007426 Function value and RMS = -10089.8745336030 0.0000068849 after 8083 LBFGS steps Proposed step size: 0.0000047685 New energy: -10089.8745335415 LBFGS step = 0.000004768 Function value and RMS = -10089.8745335415 0.0000068665 after 8084 LBFGS steps Proposed step size: 0.0000118632 New energy: -10089.8745336281 LBFGS step = 0.000011863 Function value and RMS = -10089.8745336281 0.0000085159 after 8085 LBFGS steps Proposed step size: 0.0000270890 New energy: -10089.8745335797 LBFGS step = 0.000027089 Function value and RMS = -10089.8745335797 0.0000165564 after 8086 LBFGS steps Proposed step size: 0.0000207361 New energy: -10089.8745335639 LBFGS step = 0.000020736 Function value and RMS = -10089.8745335639 0.0000087906 after 8087 LBFGS steps Proposed step size: 0.0000115893 New energy: -10089.8745336253 LBFGS step = 0.000011589 Function value and RMS = -10089.8745336253 0.0000067205 after 8088 LBFGS steps Proposed step size: 0.0000149649 New energy: -10089.8745336067 LBFGS step = 0.000014965 Function value and RMS = -10089.8745336067 0.0000091896 after 8089 LBFGS steps Proposed step size: 0.0000202407 New energy: -10089.8745336151 LBFGS step = 0.000020241 Function value and RMS = -10089.8745336151 0.0000142851 after 8090 LBFGS steps Proposed step size: 0.0000118748 New energy: -10089.8745335639 LBFGS step = 0.000011875 Function value and RMS = -10089.8745335639 0.0000090946 after 8091 LBFGS steps Proposed step size: 0.0000180389 New energy: -10089.8745335564 LBFGS step = 0.000018039 Function value and RMS = -10089.8745335564 0.0000069155 after 8092 LBFGS steps Proposed step size: 0.0000131081 New energy: -10089.8745336141 LBFGS step = 0.000013108 Function value and RMS = -10089.8745336141 0.0000091921 after 8093 LBFGS steps Proposed step size: 0.0000222610 New energy: -10089.8745336048 LBFGS step = 0.000022261 Function value and RMS = -10089.8745336048 0.0000094133 after 8094 LBFGS steps Proposed step size: 0.0000262304 New energy: -10089.8745335592 LBFGS step = 0.000026230 Function value and RMS = -10089.8745335592 0.0000110992 after 8095 LBFGS steps Proposed step size: 0.0000257176 New energy: -10089.8745335862 LBFGS step = 0.000025718 Function value and RMS = -10089.8745335862 0.0000104977 after 8096 LBFGS steps Proposed step size: 0.0000027628 New energy: -10089.8745336505 LBFGS step = 0.000002763 Function value and RMS = -10089.8745336505 0.0000070709 after 8097 LBFGS steps Proposed step size: 0.0000046305 New energy: -10089.8745335704 LBFGS step = 0.000004631 Function value and RMS = -10089.8745335704 0.0000077480 after 8098 LBFGS steps Proposed step size: 0.0000154461 New energy: -10089.8745336803 LBFGS step = 0.000015446 Function value and RMS = -10089.8745336803 0.0000118901 after 8099 LBFGS steps Proposed step size: 0.0000258852 New energy: -10089.8745335713 LBFGS step = 0.000025885 Function value and RMS = -10089.8745335713 0.0000085567 after 8100 LBFGS steps Proposed step size: 0.0000158523 New energy: -10089.8745336179 LBFGS step = 0.000015852 Function value and RMS = -10089.8745336179 0.0000068111 after 8101 LBFGS steps Proposed step size: 0.0000247342 New energy: -10089.8745336207 LBFGS step = 0.000024734 Function value and RMS = -10089.8745336207 0.0000087489 after 8102 LBFGS steps Proposed step size: 0.0000150921 New energy: -10089.8745336039 LBFGS step = 0.000015092 Function value and RMS = -10089.8745336039 0.0000112935 after 8103 LBFGS steps Proposed step size: 0.0000080499 New energy: -10089.8745335964 LBFGS step = 0.000008050 Function value and RMS = -10089.8745335964 0.0000083387 after 8104 LBFGS steps Proposed step size: 0.0000161154 New energy: -10089.8745335918 LBFGS step = 0.000016115 Function value and RMS = -10089.8745335918 0.0000105022 after 8105 LBFGS steps Proposed step size: 0.0000078366 New energy: -10089.8745336886 LBFGS step = 0.000007837 Function value and RMS = -10089.8745336886 0.0000088996 after 8106 LBFGS steps Proposed step size: 0.0000103749 New energy: -10089.8745336086 LBFGS step = 0.000010375 Function value and RMS = -10089.8745336086 0.0000087036 after 8107 LBFGS steps Proposed step size: 0.0000323162 New energy: -10089.8745335760 LBFGS step = 0.000032316 Function value and RMS = -10089.8745335760 0.0000132481 after 8108 LBFGS steps Proposed step size: 0.0000224177 New energy: -10089.8745335871 LBFGS step = 0.000022418 Function value and RMS = -10089.8745335871 0.0000115955 after 8109 LBFGS steps Proposed step size: 0.0000015276 New energy: -10089.8745335713 LBFGS step = 0.000001528 Function value and RMS = -10089.8745335713 0.0000069423 after 8110 LBFGS steps Proposed step size: 0.0000054466 New energy: -10089.8745336793 LBFGS step = 0.000005447 Function value and RMS = -10089.8745336793 0.0000065917 after 8111 LBFGS steps Proposed step size: 0.0000112968 New energy: -10089.8745336076 LBFGS step = 0.000011297 Function value and RMS = -10089.8745336076 0.0000079115 after 8112 LBFGS steps Proposed step size: 0.0000285634 New energy: -10089.8745335713 LBFGS step = 0.000028563 Function value and RMS = -10089.8745335713 0.0000214925 after 8113 LBFGS steps Proposed step size: 0.0000083712 New energy: -10089.8745336132 LBFGS step = 0.000008371 Function value and RMS = -10089.8745336132 0.0000067366 after 8114 LBFGS steps Proposed step size: 0.0000051750 New energy: -10089.8745336346 LBFGS step = 0.000005175 Function value and RMS = -10089.8745336346 0.0000054662 after 8115 LBFGS steps Proposed step size: 0.0000129874 New energy: -10089.8745336244 LBFGS step = 0.000012987 Function value and RMS = -10089.8745336244 0.0000072057 after 8116 LBFGS steps Proposed step size: 0.0000166933 New energy: -10089.8745336421 LBFGS step = 0.000016693 Function value and RMS = -10089.8745336421 0.0000091431 after 8117 LBFGS steps Proposed step size: 0.0000337617 New energy: -10089.8745336626 LBFGS step = 0.000033762 Function value and RMS = -10089.8745336626 0.0000153943 after 8118 LBFGS steps Proposed step size: 0.0000036931 New energy: -10089.8745335825 LBFGS step = 0.000003693 Function value and RMS = -10089.8745335825 0.0000057645 after 8119 LBFGS steps Proposed step size: 0.0000014351 New energy: -10089.8745336011 LBFGS step = 0.000001435 Function value and RMS = -10089.8745336011 0.0000061177 after 8120 LBFGS steps Proposed step size: 0.0000058304 New energy: -10089.8745335536 LBFGS step = 0.000005830 Function value and RMS = -10089.8745335536 0.0000078956 after 8121 LBFGS steps Proposed step size: 0.0000217506 New energy: -10089.8745336579 LBFGS step = 0.000021751 Function value and RMS = -10089.8745336579 0.0000188490 after 8122 LBFGS steps Proposed step size: 0.0000107193 New energy: -10089.8745335499 LBFGS step = 0.000010719 Function value and RMS = -10089.8745335499 0.0000074037 after 8123 LBFGS steps Proposed step size: 0.0000112736 New energy: -10089.8745336859 LBFGS step = 0.000011274 Function value and RMS = -10089.8745336859 0.0000056179 after 8124 LBFGS steps Proposed step size: 0.0000149869 New energy: -10089.8745336002 LBFGS step = 0.000014987 Function value and RMS = -10089.8745336002 0.0000068994 after 8125 LBFGS steps Proposed step size: 0.0000195330 New energy: -10089.8745335583 LBFGS step = 0.000019533 Function value and RMS = -10089.8745335583 0.0000086498 after 8126 LBFGS steps Proposed step size: 0.0000398418 New energy: -10089.8745336160 LBFGS step = 0.000039842 Function value and RMS = -10089.8745336160 0.0000223147 after 8127 LBFGS steps Proposed step size: 0.0000091775 New energy: -10089.8745336123 LBFGS step = 0.000009177 Function value and RMS = -10089.8745336123 0.0000061883 after 8128 LBFGS steps Proposed step size: 0.0000040227 New energy: -10089.8745335480 LBFGS step = 0.000004023 Function value and RMS = -10089.8745335480 0.0000053370 after 8129 LBFGS steps Proposed step size: 0.0000029005 New energy: -10089.8745335732 LBFGS step = 0.000002900 Function value and RMS = -10089.8745335732 0.0000069623 after 8130 LBFGS steps Proposed step size: 0.0000144382 New energy: -10089.8745335275 LBFGS step = 0.000014438 Function value and RMS = -10089.8745335275 0.0000099820 after 8131 LBFGS steps Proposed step size: 0.0000341299 New energy: -10089.8745335983 LBFGS step = 0.000034130 Function value and RMS = -10089.8745335983 0.0000128465 after 8132 LBFGS steps Proposed step size: 0.0000081264 New energy: -10089.8745336039 LBFGS step = 0.000008126 Function value and RMS = -10089.8745336039 0.0000058836 after 8133 LBFGS steps Proposed step size: 0.0000123251 New energy: -10089.8745336030 LBFGS step = 0.000012325 Function value and RMS = -10089.8745336030 0.0000064099 after 8134 LBFGS steps Proposed step size: 0.0000116534 New energy: -10089.8745335974 LBFGS step = 0.000011653 Function value and RMS = -10089.8745335974 0.0000075821 after 8135 LBFGS steps Proposed step size: 0.0000277986 New energy: -10089.8745336002 LBFGS step = 0.000027799 Function value and RMS = -10089.8745336002 0.0000190773 after 8136 LBFGS steps Proposed step size: 0.0000041153 New energy: -10089.8745336216 LBFGS step = 0.000004115 Function value and RMS = -10089.8745336216 0.0000063063 after 8137 LBFGS steps Proposed step size: 0.0000012198 New energy: -10089.8745336430 LBFGS step = 0.000001220 Function value and RMS = -10089.8745336430 0.0000050602 after 8138 LBFGS steps Proposed step size: 0.0000044960 New energy: -10089.8745337036 LBFGS step = 0.000004496 Function value and RMS = -10089.8745337036 0.0000065934 after 8139 LBFGS steps Proposed step size: 0.0000138202 New energy: -10089.8745335955 LBFGS step = 0.000013820 Function value and RMS = -10089.8745335955 0.0000080887 after 8140 LBFGS steps Proposed step size: 0.0000330005 New energy: -10089.8745336132 LBFGS step = 0.000033000 Function value and RMS = -10089.8745336132 0.0000190996 after 8141 LBFGS steps Proposed step size: 0.0000040000 New energy: -10089.8745336244 LBFGS step = 0.000004000 Function value and RMS = -10089.8745336244 0.0000057380 after 8142 LBFGS steps Proposed step size: 0.0000043976 New energy: -10089.8745336067 LBFGS step = 0.000004398 Function value and RMS = -10089.8745336067 0.0000050902 after 8143 LBFGS steps Proposed step size: 0.0000114164 New energy: -10089.8745336132 LBFGS step = 0.000011416 Function value and RMS = -10089.8745336132 0.0000067857 after 8144 LBFGS steps Proposed step size: 0.0000177775 New energy: -10089.8745335946 LBFGS step = 0.000017777 Function value and RMS = -10089.8745335946 0.0000106951 after 8145 LBFGS steps Proposed step size: 0.0000198808 New energy: -10089.8745335992 LBFGS step = 0.000019881 Function value and RMS = -10089.8745335992 0.0000071659 after 8146 LBFGS steps Proposed step size: 0.0000050764 New energy: -10089.8745336235 LBFGS step = 0.000005076 Function value and RMS = -10089.8745336235 0.0000051479 after 8147 LBFGS steps Proposed step size: 0.0000101189 New energy: -10089.8745335639 LBFGS step = 0.000010119 Function value and RMS = -10089.8745335639 0.0000088265 after 8148 LBFGS steps Proposed step size: 0.0000069550 New energy: -10089.8745336290 LBFGS step = 0.000006955 Function value and RMS = -10089.8745336290 0.0000083633 after 8149 LBFGS steps Proposed step size: 0.0000073154 New energy: -10089.8745336439 LBFGS step = 0.000007315 Function value and RMS = -10089.8745336439 0.0000065495 after 8150 LBFGS steps Proposed step size: 0.0000262443 New energy: -10089.8745335918 LBFGS step = 0.000026244 Function value and RMS = -10089.8745335918 0.0000095943 after 8151 LBFGS steps Proposed step size: 0.0000108669 New energy: -10089.8745336039 LBFGS step = 0.000010867 Function value and RMS = -10089.8745336039 0.0000102148 after 8152 LBFGS steps Proposed step size: 0.0000006889 New energy: -10089.8745336253 LBFGS step = 0.000000689 Function value and RMS = -10089.8745336253 0.0000066167 after 8153 LBFGS steps Proposed step size: 0.0000063186 New energy: -10089.8745335713 LBFGS step = 0.000006319 Function value and RMS = -10089.8745335713 0.0000053506 after 8154 LBFGS steps Proposed step size: 0.0000077024 New energy: -10089.8745336113 LBFGS step = 0.000007702 Function value and RMS = -10089.8745336113 0.0000064020 after 8155 LBFGS steps Proposed step size: 0.0000253554 New energy: -10089.8745335853 LBFGS step = 0.000025355 Function value and RMS = -10089.8745335853 0.0000161590 after 8156 LBFGS steps Proposed step size: 0.0000176553 New energy: -10089.8745335564 LBFGS step = 0.000017655 Function value and RMS = -10089.8745335564 0.0000069187 after 8157 LBFGS steps Proposed step size: 0.0000018566 New energy: -10089.8745335964 LBFGS step = 0.000001857 Function value and RMS = -10089.8745335964 0.0000050643 after 8158 LBFGS steps Proposed step size: 0.0000071177 New energy: -10089.8745336439 LBFGS step = 0.000007118 Function value and RMS = -10089.8745336439 0.0000066799 after 8159 LBFGS steps Proposed step size: 0.0000115559 New energy: -10089.8745336412 LBFGS step = 0.000011556 Function value and RMS = -10089.8745336412 0.0000113059 after 8160 LBFGS steps Proposed step size: 0.0000093848 New energy: -10089.8745335834 LBFGS step = 0.000009385 Function value and RMS = -10089.8745335834 0.0000077412 after 8161 LBFGS steps Proposed step size: 0.0000171928 New energy: -10089.8745335946 LBFGS step = 0.000017193 Function value and RMS = -10089.8745335946 0.0000059138 after 8162 LBFGS steps Proposed step size: 0.0000116915 New energy: -10089.8745335843 LBFGS step = 0.000011691 Function value and RMS = -10089.8745335843 0.0000081070 after 8163 LBFGS steps Proposed step size: 0.0000125202 New energy: -10089.8745335862 LBFGS step = 0.000012520 Function value and RMS = -10089.8745335862 0.0000072614 after 8164 LBFGS steps Proposed step size: 0.0000193103 New energy: -10089.8745335778 LBFGS step = 0.000019310 Function value and RMS = -10089.8745335778 0.0000097307 after 8165 LBFGS steps Proposed step size: 0.0000148934 New energy: -10089.8745336747 LBFGS step = 0.000014893 Function value and RMS = -10089.8745336747 0.0000084486 after 8166 LBFGS steps Proposed step size: 0.0000008909 New energy: -10089.8745336179 LBFGS step = 0.000000891 Function value and RMS = -10089.8745336179 0.0000058554 after 8167 LBFGS steps Proposed step size: 0.0000057054 New energy: -10089.8745336179 LBFGS step = 0.000005705 Function value and RMS = -10089.8745336179 0.0000059859 after 8168 LBFGS steps Proposed step size: 0.0000143490 New energy: -10089.8745336263 LBFGS step = 0.000014349 Function value and RMS = -10089.8745336263 0.0000108153 after 8169 LBFGS steps Proposed step size: 0.0000140021 New energy: -10089.8745336533 LBFGS step = 0.000014002 Function value and RMS = -10089.8745336533 0.0000069980 after 8170 LBFGS steps Proposed step size: 0.0000225073 New energy: -10089.8745335499 LBFGS step = 0.000022507 Function value and RMS = -10089.8745335499 0.0000059127 after 8171 LBFGS steps Proposed step size: 0.0000137751 New energy: -10089.8745336458 LBFGS step = 0.000013775 Function value and RMS = -10089.8745336458 0.0000075097 after 8172 LBFGS steps Proposed step size: 0.0000148266 New energy: -10089.8745335713 LBFGS step = 0.000014827 Function value and RMS = -10089.8745335713 0.0000068891 after 8173 LBFGS steps Proposed step size: 0.0000133804 New energy: -10089.8745336039 LBFGS step = 0.000013380 Function value and RMS = -10089.8745336039 0.0000086084 after 8174 LBFGS steps Proposed step size: 0.0000035120 New energy: -10089.8745335713 LBFGS step = 0.000003512 Function value and RMS = -10089.8745335713 0.0000062681 after 8175 LBFGS steps Proposed step size: 0.0000020925 New energy: -10089.8745336216 LBFGS step = 0.000002092 Function value and RMS = -10089.8745336216 0.0000061558 after 8176 LBFGS steps Proposed step size: 0.0000141484 New energy: -10089.8745336039 LBFGS step = 0.000014148 Function value and RMS = -10089.8745336039 0.0000100955 after 8177 LBFGS steps Proposed step size: 0.0000187028 New energy: -10089.8745335620 LBFGS step = 0.000018703 Function value and RMS = -10089.8745335620 0.0000072150 after 8178 LBFGS steps Proposed step size: 0.0000088793 New energy: -10089.8745335722 LBFGS step = 0.000008879 Function value and RMS = -10089.8745335722 0.0000056436 after 8179 LBFGS steps Proposed step size: 0.0000244818 New energy: -10089.8745335797 LBFGS step = 0.000024482 Function value and RMS = -10089.8745335797 0.0000076524 after 8180 LBFGS steps Proposed step size: 0.0000151884 New energy: -10089.8745336384 LBFGS step = 0.000015188 Function value and RMS = -10089.8745336384 0.0000109899 after 8181 LBFGS steps Proposed step size: 0.0000025586 New energy: -10089.8745336290 LBFGS step = 0.000002559 Function value and RMS = -10089.8745336290 0.0000060923 after 8182 LBFGS steps Proposed step size: 0.0000017071 New energy: -10089.8745336346 LBFGS step = 0.000001707 Function value and RMS = -10089.8745336346 0.0000051209 after 8183 LBFGS steps Proposed step size: 0.0000055352 New energy: -10089.8745336635 LBFGS step = 0.000005535 Function value and RMS = -10089.8745336635 0.0000060215 after 8184 LBFGS steps Proposed step size: 0.0000224816 New energy: -10089.8745336598 LBFGS step = 0.000022482 Function value and RMS = -10089.8745336598 0.0000084238 after 8185 LBFGS steps Proposed step size: 0.0000390986 New energy: -10089.8745336402 LBFGS step = 0.000039099 Function value and RMS = -10089.8745336402 0.0000250268 after 8186 LBFGS steps Proposed step size: 0.0000086308 New energy: -10089.8745335992 LBFGS step = 0.000008631 Function value and RMS = -10089.8745335992 0.0000049337 after 8187 LBFGS steps Proposed step size: 0.0000018100 New energy: -10089.8745336784 LBFGS step = 0.000001810 Function value and RMS = -10089.8745336784 0.0000041859 after 8188 LBFGS steps Proposed step size: 0.0000102750 New energy: -10089.8745336076 LBFGS step = 0.000010275 Function value and RMS = -10089.8745336076 0.0000058328 after 8189 LBFGS steps Proposed step size: 0.0000151430 New energy: -10089.8745336263 LBFGS step = 0.000015143 Function value and RMS = -10089.8745336263 0.0000113744 after 8190 LBFGS steps Proposed step size: 0.0000088003 New energy: -10089.8745335639 LBFGS step = 0.000008800 Function value and RMS = -10089.8745335639 0.0000061325 after 8191 LBFGS steps Proposed step size: 0.0000086568 New energy: -10089.8745336067 LBFGS step = 0.000008657 Function value and RMS = -10089.8745336067 0.0000046278 after 8192 LBFGS steps Proposed step size: 0.0000099807 New energy: -10089.8745335769 LBFGS step = 0.000009981 Function value and RMS = -10089.8745335769 0.0000063703 after 8193 LBFGS steps Proposed step size: 0.0000166050 New energy: -10089.8745336654 LBFGS step = 0.000016605 Function value and RMS = -10089.8745336654 0.0000091556 after 8194 LBFGS steps Proposed step size: 0.0000088950 New energy: -10089.8745336793 LBFGS step = 0.000008895 Function value and RMS = -10089.8745336793 0.0000055737 after 8195 LBFGS steps Proposed step size: 0.0000127145 New energy: -10089.8745336132 LBFGS step = 0.000012714 Function value and RMS = -10089.8745336132 0.0000052925 after 8196 LBFGS steps Proposed step size: 0.0000116651 New energy: -10089.8745336067 LBFGS step = 0.000011665 Function value and RMS = -10089.8745336067 0.0000074252 after 8197 LBFGS steps Proposed step size: 0.0000194730 New energy: -10089.8745335685 LBFGS step = 0.000019473 Function value and RMS = -10089.8745335685 0.0000066586 after 8198 LBFGS steps Proposed step size: 0.0000156993 New energy: -10089.8745336160 LBFGS step = 0.000015699 Function value and RMS = -10089.8745336160 0.0000073043 after 8199 LBFGS steps Proposed step size: 0.0000163304 New energy: -10089.8745336365 LBFGS step = 0.000016330 Function value and RMS = -10089.8745336365 0.0000066084 after 8200 LBFGS steps Proposed step size: 0.0000058322 New energy: -10089.8745335815 LBFGS step = 0.000005832 Function value and RMS = -10089.8745335815 0.0000063789 after 8201 LBFGS steps Proposed step size: 0.0000088533 New energy: -10089.8745336467 LBFGS step = 0.000008853 Function value and RMS = -10089.8745336467 0.0000070645 after 8202 LBFGS steps Proposed step size: 0.0000171462 New energy: -10089.8745336942 LBFGS step = 0.000017146 Function value and RMS = -10089.8745336942 0.0000097620 after 8203 LBFGS steps Proposed step size: 0.0000091403 New energy: -10089.8745335964 LBFGS step = 0.000009140 Function value and RMS = -10089.8745335964 0.0000061413 after 8204 LBFGS steps Proposed step size: 0.0000146161 New energy: -10089.8745336775 LBFGS step = 0.000014616 Function value and RMS = -10089.8745336775 0.0000061403 after 8205 LBFGS steps Proposed step size: 0.0000105648 New energy: -10089.8745336570 LBFGS step = 0.000010565 Function value and RMS = -10089.8745336570 0.0000076294 after 8206 LBFGS steps Proposed step size: 0.0000122847 New energy: -10089.8745336542 LBFGS step = 0.000012285 Function value and RMS = -10089.8745336542 0.0000062008 after 8207 LBFGS steps Proposed step size: 0.0000131113 New energy: -10089.8745336244 LBFGS step = 0.000013111 Function value and RMS = -10089.8745336244 0.0000099079 after 8208 LBFGS steps Proposed step size: 0.0000041637 New energy: -10089.8745336067 LBFGS step = 0.000004164 Function value and RMS = -10089.8745336067 0.0000056052 after 8209 LBFGS steps Proposed step size: 0.0000035061 New energy: -10089.8745336151 LBFGS step = 0.000003506 Function value and RMS = -10089.8745336151 0.0000055051 after 8210 LBFGS steps Proposed step size: 0.0000110681 New energy: -10089.8745336281 LBFGS step = 0.000011068 Function value and RMS = -10089.8745336281 0.0000075138 after 8211 LBFGS steps Proposed step size: 0.0000191375 New energy: -10089.8745336076 LBFGS step = 0.000019137 Function value and RMS = -10089.8745336076 0.0000096442 after 8212 LBFGS steps Proposed step size: 0.0000093450 New energy: -10089.8745336505 LBFGS step = 0.000009345 Function value and RMS = -10089.8745336505 0.0000061010 after 8213 LBFGS steps Proposed step size: 0.0000145986 New energy: -10089.8745336384 LBFGS step = 0.000014599 Function value and RMS = -10089.8745336384 0.0000060635 after 8214 LBFGS steps Proposed step size: 0.0000103164 New energy: -10089.8745335983 LBFGS step = 0.000010316 Function value and RMS = -10089.8745335983 0.0000071680 after 8215 LBFGS steps Proposed step size: 0.0000196802 New energy: -10089.8745336039 LBFGS step = 0.000019680 Function value and RMS = -10089.8745336039 0.0000087215 after 8216 LBFGS steps Proposed step size: 0.0000060480 New energy: -10089.8745335797 LBFGS step = 0.000006048 Function value and RMS = -10089.8745335797 0.0000063356 after 8217 LBFGS steps Proposed step size: 0.0000015326 New energy: -10089.8745336868 LBFGS step = 0.000001533 Function value and RMS = -10089.8745336868 0.0000056634 after 8218 LBFGS steps Proposed step size: 0.0000085937 New energy: -10089.8745335853 LBFGS step = 0.000008594 Function value and RMS = -10089.8745335853 0.0000066986 after 8219 LBFGS steps Proposed step size: 0.0000185819 New energy: -10089.8745335862 LBFGS step = 0.000018582 Function value and RMS = -10089.8745335862 0.0000113225 after 8220 LBFGS steps Proposed step size: 0.0000064735 New energy: -10089.8745335909 LBFGS step = 0.000006474 Function value and RMS = -10089.8745335909 0.0000058808 after 8221 LBFGS steps Proposed step size: 0.0000117096 New energy: -10089.8745336579 LBFGS step = 0.000011710 Function value and RMS = -10089.8745336579 0.0000055275 after 8222 LBFGS steps Proposed step size: 0.0000101668 New energy: -10089.8745335415 LBFGS step = 0.000010167 Function value and RMS = -10089.8745335415 0.0000063708 after 8223 LBFGS steps Proposed step size: 0.0000269243 New energy: -10089.8745336048 LBFGS step = 0.000026924 Function value and RMS = -10089.8745336048 0.0000190739 after 8224 LBFGS steps Proposed step size: 0.0000034259 New energy: -10089.8745336272 LBFGS step = 0.000003426 Function value and RMS = -10089.8745336272 0.0000058994 after 8225 LBFGS steps Proposed step size: 0.0000005153 New energy: -10089.8745336179 LBFGS step = 0.000000515 Function value and RMS = -10089.8745336179 0.0000045999 after 8226 LBFGS steps Proposed step size: 0.0000061878 New energy: -10089.8745336784 LBFGS step = 0.000006188 Function value and RMS = -10089.8745336784 0.0000057251 after 8227 LBFGS steps Proposed step size: 0.0000140664 New energy: -10089.8745336076 LBFGS step = 0.000014066 Function value and RMS = -10089.8745336076 0.0000076365 after 8228 LBFGS steps Proposed step size: 0.0000307231 New energy: -10089.8745335825 LBFGS step = 0.000030723 Function value and RMS = -10089.8745335825 0.0000130197 after 8229 LBFGS steps Proposed step size: 0.0000031916 New energy: -10089.8745336179 LBFGS step = 0.000003192 Function value and RMS = -10089.8745336179 0.0000052239 after 8230 LBFGS steps Proposed step size: 0.0000032843 New energy: -10089.8745336337 LBFGS step = 0.000003284 Function value and RMS = -10089.8745336337 0.0000054663 after 8231 LBFGS steps Proposed step size: 0.0000094067 New energy: -10089.8745336505 LBFGS step = 0.000009407 Function value and RMS = -10089.8745336505 0.0000069913 after 8232 LBFGS steps Proposed step size: 0.0000231394 New energy: -10089.8745336235 LBFGS step = 0.000023139 Function value and RMS = -10089.8745336235 0.0000162370 after 8233 LBFGS steps Proposed step size: 0.0000086791 New energy: -10089.8745336775 LBFGS step = 0.000008679 Function value and RMS = -10089.8745336775 0.0000066721 after 8234 LBFGS steps Proposed step size: 0.0000075763 New energy: -10089.8745336952 LBFGS step = 0.000007576 Function value and RMS = -10089.8745336952 0.0000052047 after 8235 LBFGS steps Proposed step size: 0.0000120244 New energy: -10089.8745336011 LBFGS step = 0.000012024 Function value and RMS = -10089.8745336011 0.0000065424 after 8236 LBFGS steps Proposed step size: 0.0000199524 New energy: -10089.8745336048 LBFGS step = 0.000019952 Function value and RMS = -10089.8745336048 0.0000094419 after 8237 LBFGS steps Proposed step size: 0.0000292996 New energy: -10089.8745336896 LBFGS step = 0.000029300 Function value and RMS = -10089.8745336896 0.0000089042 after 8238 LBFGS steps Proposed step size: 0.0000033227 New energy: -10089.8745336169 LBFGS step = 0.000003323 Function value and RMS = -10089.8745336169 0.0000052247 after 8239 LBFGS steps Proposed step size: 0.0000044712 New energy: -10089.8745336812 LBFGS step = 0.000004471 Function value and RMS = -10089.8745336812 0.0000063767 after 8240 LBFGS steps Proposed step size: 0.0000089623 New energy: -10089.8745336104 LBFGS step = 0.000008962 Function value and RMS = -10089.8745336104 0.0000079896 after 8241 LBFGS steps Proposed step size: 0.0000212792 New energy: -10089.8745336812 LBFGS step = 0.000021279 Function value and RMS = -10089.8745336812 0.0000067122 after 8242 LBFGS steps Proposed step size: 0.0000202734 New energy: -10089.8745336318 LBFGS step = 0.000020273 Function value and RMS = -10089.8745336318 0.0000085121 after 8243 LBFGS steps Proposed step size: 0.0000154446 New energy: -10089.8745336281 LBFGS step = 0.000015445 Function value and RMS = -10089.8745336281 0.0000063130 after 8244 LBFGS steps Proposed step size: 0.0000097505 New energy: -10089.8745336318 LBFGS step = 0.000009750 Function value and RMS = -10089.8745336318 0.0000063505 after 8245 LBFGS steps Proposed step size: 0.0000143094 New energy: -10089.8745335881 LBFGS step = 0.000014309 Function value and RMS = -10089.8745335881 0.0000098442 after 8246 LBFGS steps Proposed step size: 0.0000084032 New energy: -10089.8745335909 LBFGS step = 0.000008403 Function value and RMS = -10089.8745335909 0.0000057400 after 8247 LBFGS steps Proposed step size: 0.0000075965 New energy: -10089.8745336253 LBFGS step = 0.000007596 Function value and RMS = -10089.8745336253 0.0000058759 after 8248 LBFGS steps Proposed step size: 0.0000132064 New energy: -10089.8745336365 LBFGS step = 0.000013206 Function value and RMS = -10089.8745336365 0.0000076242 after 8249 LBFGS steps Proposed step size: 0.0000238928 New energy: -10089.8745336542 LBFGS step = 0.000023893 Function value and RMS = -10089.8745336542 0.0000121534 after 8250 LBFGS steps Proposed step size: 0.0000041368 New energy: -10089.8745336188 LBFGS step = 0.000004137 Function value and RMS = -10089.8745336188 0.0000054441 after 8251 LBFGS steps Proposed step size: 0.0000057661 New energy: -10089.8745336235 LBFGS step = 0.000005766 Function value and RMS = -10089.8745336235 0.0000051345 after 8252 LBFGS steps Proposed step size: 0.0000076739 New energy: -10089.8745336588 LBFGS step = 0.000007674 Function value and RMS = -10089.8745336588 0.0000061201 after 8253 LBFGS steps Proposed step size: 0.0000183763 New energy: -10089.8745336626 LBFGS step = 0.000018376 Function value and RMS = -10089.8745336626 0.0000107863 after 8254 LBFGS steps Proposed step size: 0.0000213429 New energy: -10089.8745336598 LBFGS step = 0.000021343 Function value and RMS = -10089.8745336598 0.0000071943 after 8255 LBFGS steps Proposed step size: 0.0000033363 New energy: -10089.8745335657 LBFGS step = 0.000003336 Function value and RMS = -10089.8745335657 0.0000049425 after 8256 LBFGS steps Proposed step size: 0.0000081741 New energy: -10089.8745335992 LBFGS step = 0.000008174 Function value and RMS = -10089.8745335992 0.0000067861 after 8257 LBFGS steps Proposed step size: 0.0000123650 New energy: -10089.8745335909 LBFGS step = 0.000012365 Function value and RMS = -10089.8745335909 0.0000101309 after 8258 LBFGS steps Proposed step size: 0.0000088372 New energy: -10089.8745336337 LBFGS step = 0.000008837 Function value and RMS = -10089.8745336337 0.0000071777 after 8259 LBFGS steps Proposed step size: 0.0000215344 New energy: -10089.8745337697 LBFGS step = 0.000021534 Function value and RMS = -10089.8745337697 0.0000063620 after 8260 LBFGS steps Proposed step size: 0.0000104877 New energy: -10089.8745336207 LBFGS step = 0.000010488 Function value and RMS = -10089.8745336207 0.0000077731 after 8261 LBFGS steps Proposed step size: 0.0000051594 New energy: -10089.8745337008 LBFGS step = 0.000005159 Function value and RMS = -10089.8745337008 0.0000065291 after 8262 LBFGS steps Proposed step size: 0.0000223108 New energy: -10089.8745336309 LBFGS step = 0.000022311 Function value and RMS = -10089.8745336309 0.0000099328 after 8263 LBFGS steps Proposed step size: 0.0000121924 New energy: -10089.8745335927 LBFGS step = 0.000012192 Function value and RMS = -10089.8745335927 0.0000111223 after 8264 LBFGS steps Proposed step size: 0.0000030136 New energy: -10089.8745335983 LBFGS step = 0.000003014 Function value and RMS = -10089.8745335983 0.0000056540 after 8265 LBFGS steps Proposed step size: 0.0000028711 New energy: -10089.8745336421 LBFGS step = 0.000002871 Function value and RMS = -10089.8745336421 0.0000041249 after 8266 LBFGS steps Proposed step size: 0.0000118682 New energy: -10089.8745336672 LBFGS step = 0.000011868 Function value and RMS = -10089.8745336672 0.0000060882 after 8267 LBFGS steps Proposed step size: 0.0000168477 New energy: -10089.8745336384 LBFGS step = 0.000016848 Function value and RMS = -10089.8745336384 0.0000063815 after 8268 LBFGS steps Proposed step size: 0.0000435630 New energy: -10089.8745336812 LBFGS step = 0.000043563 Function value and RMS = -10089.8745336812 0.0000329547 after 8269 LBFGS steps Proposed step size: 0.0000115173 New energy: -10089.8745336113 LBFGS step = 0.000011517 Function value and RMS = -10089.8745336113 0.0000050951 after 8270 LBFGS steps Proposed step size: 0.0000005080 New energy: -10089.8745336384 LBFGS step = 0.000000508 Function value and RMS = -10089.8745336384 0.0000037836 after 8271 LBFGS steps Proposed step size: 0.0000083939 New energy: -10089.8745336793 LBFGS step = 0.000008394 Function value and RMS = -10089.8745336793 0.0000049418 after 8272 LBFGS steps Proposed step size: 0.0000105441 New energy: -10089.8745336477 LBFGS step = 0.000010544 Function value and RMS = -10089.8745336477 0.0000067817 after 8273 LBFGS steps Proposed step size: 0.0000240714 New energy: -10089.8745336616 LBFGS step = 0.000024071 Function value and RMS = -10089.8745336616 0.0000076683 after 8274 LBFGS steps Proposed step size: 0.0000022031 New energy: -10089.8745336486 LBFGS step = 0.000002203 Function value and RMS = -10089.8745336486 0.0000044934 after 8275 LBFGS steps Proposed step size: 0.0000030669 New energy: -10089.8745335974 LBFGS step = 0.000003067 Function value and RMS = -10089.8745335974 0.0000052947 after 8276 LBFGS steps Proposed step size: 0.0000084774 New energy: -10089.8745335881 LBFGS step = 0.000008477 Function value and RMS = -10089.8745335881 0.0000068627 after 8277 LBFGS steps Proposed step size: 0.0000162756 New energy: -10089.8745336551 LBFGS step = 0.000016276 Function value and RMS = -10089.8745336551 0.0000086255 after 8278 LBFGS steps Proposed step size: 0.0000079990 New energy: -10089.8745336682 LBFGS step = 0.000007999 Function value and RMS = -10089.8745336682 0.0000046213 after 8279 LBFGS steps Proposed step size: 0.0000090146 New energy: -10089.8745336905 LBFGS step = 0.000009015 Function value and RMS = -10089.8745336905 0.0000050245 after 8280 LBFGS steps Proposed step size: 0.0000089714 New energy: -10089.8745336086 LBFGS step = 0.000008971 Function value and RMS = -10089.8745336086 0.0000060058 after 8281 LBFGS steps Proposed step size: 0.0000238721 New energy: -10089.8745336086 LBFGS step = 0.000023872 Function value and RMS = -10089.8745336086 0.0000138844 after 8282 LBFGS steps Proposed step size: 0.0000013118 New energy: -10089.8745336439 LBFGS step = 0.000001312 Function value and RMS = -10089.8745336439 0.0000048429 after 8283 LBFGS steps Proposed step size: 0.0000004372 New energy: -10089.8745335834 LBFGS step = 0.000000437 Function value and RMS = -10089.8745335834 0.0000041523 after 8284 LBFGS steps Proposed step size: 0.0000045747 New energy: -10089.8745336831 LBFGS step = 0.000004575 Function value and RMS = -10089.8745336831 0.0000052933 after 8285 LBFGS steps Proposed step size: 0.0000113979 New energy: -10089.8745335918 LBFGS step = 0.000011398 Function value and RMS = -10089.8745335918 0.0000077086 after 8286 LBFGS steps Proposed step size: 0.0000223934 New energy: -10089.8745337054 LBFGS step = 0.000022393 Function value and RMS = -10089.8745337054 0.0000079100 after 8287 LBFGS steps Proposed step size: 0.0000072105 New energy: -10089.8745336514 LBFGS step = 0.000007210 Function value and RMS = -10089.8745336514 0.0000044608 after 8288 LBFGS steps Proposed step size: 0.0000074396 New energy: -10089.8745335927 LBFGS step = 0.000007440 Function value and RMS = -10089.8745335927 0.0000052905 after 8289 LBFGS steps Proposed step size: 0.0000080163 New energy: -10089.8745336561 LBFGS step = 0.000008016 Function value and RMS = -10089.8745336561 0.0000061643 after 8290 LBFGS steps Proposed step size: 0.0000201556 New energy: -10089.8745336039 LBFGS step = 0.000020156 Function value and RMS = -10089.8745336039 0.0000114827 after 8291 LBFGS steps Proposed step size: 0.0000019927 New energy: -10089.8745336216 LBFGS step = 0.000001993 Function value and RMS = -10089.8745336216 0.0000043382 after 8292 LBFGS steps Proposed step size: 0.0000007043 New energy: -10089.8745335862 LBFGS step = 0.000000704 Function value and RMS = -10089.8745335862 0.0000041443 after 8293 LBFGS steps Proposed step size: 0.0000049919 New energy: -10089.8745336290 LBFGS step = 0.000004992 Function value and RMS = -10089.8745336290 0.0000049259 after 8294 LBFGS steps Proposed step size: 0.0000125286 New energy: -10089.8745335788 LBFGS step = 0.000012529 Function value and RMS = -10089.8745335788 0.0000111996 after 8295 LBFGS steps Proposed step size: 0.0000061668 New energy: -10089.8745336179 LBFGS step = 0.000006167 Function value and RMS = -10089.8745336179 0.0000047740 after 8296 LBFGS steps Proposed step size: 0.0000056509 New energy: -10089.8745336430 LBFGS step = 0.000005651 Function value and RMS = -10089.8745336430 0.0000036360 after 8297 LBFGS steps Proposed step size: 0.0000066430 New energy: -10089.8745336952 LBFGS step = 0.000006643 Function value and RMS = -10089.8745336952 0.0000046925 after 8298 LBFGS steps Proposed step size: 0.0000093943 New energy: -10089.8745336132 LBFGS step = 0.000009394 Function value and RMS = -10089.8745336132 0.0000066431 after 8299 LBFGS steps Proposed step size: 0.0000152537 New energy: -10089.8745335899 LBFGS step = 0.000015254 Function value and RMS = -10089.8745335899 0.0000068891 after 8300 LBFGS steps Proposed step size: 0.0000010960 New energy: -10089.8745336030 LBFGS step = 0.000001096 Function value and RMS = -10089.8745336030 0.0000039374 after 8301 LBFGS steps Proposed step size: 0.0000010481 New energy: -10089.8745336123 LBFGS step = 0.000001048 Function value and RMS = -10089.8745336123 0.0000048966 after 8302 LBFGS steps Proposed step size: 0.0000050868 New energy: -10089.8745336644 LBFGS step = 0.000005087 Function value and RMS = -10089.8745336644 0.0000060979 after 8303 LBFGS steps Proposed step size: 0.0000152245 New energy: -10089.8745336235 LBFGS step = 0.000015225 Function value and RMS = -10089.8745336235 0.0000072526 after 8304 LBFGS steps Proposed step size: 0.0000088086 New energy: -10089.8745336328 LBFGS step = 0.000008809 Function value and RMS = -10089.8745336328 0.0000048780 after 8305 LBFGS steps Proposed step size: 0.0000071581 New energy: -10089.8745336346 LBFGS step = 0.000007158 Function value and RMS = -10089.8745336346 0.0000048944 after 8306 LBFGS steps Proposed step size: 0.0000078895 New energy: -10089.8745335909 LBFGS step = 0.000007889 Function value and RMS = -10089.8745335909 0.0000058610 after 8307 LBFGS steps Proposed step size: 0.0000127397 New energy: -10089.8745337203 LBFGS step = 0.000012740 Function value and RMS = -10089.8745337203 0.0000100448 after 8308 LBFGS steps Proposed step size: 0.0000025984 New energy: -10089.8745336570 LBFGS step = 0.000002598 Function value and RMS = -10089.8745336570 0.0000047935 after 8309 LBFGS steps Proposed step size: 0.0000016872 New energy: -10089.8745336821 LBFGS step = 0.000001687 Function value and RMS = -10089.8745336821 0.0000043476 after 8310 LBFGS steps Proposed step size: 0.0000035631 New energy: -10089.8745336058 LBFGS step = 0.000003563 Function value and RMS = -10089.8745336058 0.0000050483 after 8311 LBFGS steps Proposed step size: 0.0000136632 New energy: -10089.8745336710 LBFGS step = 0.000013663 Function value and RMS = -10089.8745336710 0.0000119322 after 8312 LBFGS steps Proposed step size: 0.0000063306 New energy: -10089.8745336561 LBFGS step = 0.000006331 Function value and RMS = -10089.8745336561 0.0000049617 after 8313 LBFGS steps Proposed step size: 0.0000054442 New energy: -10089.8745335964 LBFGS step = 0.000005444 Function value and RMS = -10089.8745335964 0.0000040241 after 8314 LBFGS steps Proposed step size: 0.0000079317 New energy: -10089.8745335937 LBFGS step = 0.000007932 Function value and RMS = -10089.8745335937 0.0000051576 after 8315 LBFGS steps Proposed step size: 0.0000102061 New energy: -10089.8745336356 LBFGS step = 0.000010206 Function value and RMS = -10089.8745336356 0.0000067638 after 8316 LBFGS steps Proposed step size: 0.0000200581 New energy: -10089.8745335843 LBFGS step = 0.000020058 Function value and RMS = -10089.8745335843 0.0000103499 after 8317 LBFGS steps Proposed step size: 0.0000018720 New energy: -10089.8745336104 LBFGS step = 0.000001872 Function value and RMS = -10089.8745336104 0.0000041164 after 8318 LBFGS steps Proposed step size: 0.0000013307 New energy: -10089.8745336011 LBFGS step = 0.000001331 Function value and RMS = -10089.8745336011 0.0000043247 after 8319 LBFGS steps Proposed step size: 0.0000037299 New energy: -10089.8745336654 LBFGS step = 0.000003730 Function value and RMS = -10089.8745336654 0.0000054045 after 8320 LBFGS steps Proposed step size: 0.0000131971 New energy: -10089.8745336281 LBFGS step = 0.000013197 Function value and RMS = -10089.8745336281 0.0000116457 after 8321 LBFGS steps Proposed step size: 0.0000095937 New energy: -10089.8745336039 LBFGS step = 0.000009594 Function value and RMS = -10089.8745336039 0.0000049309 after 8322 LBFGS steps Proposed step size: 0.0000074636 New energy: -10089.8745335927 LBFGS step = 0.000007464 Function value and RMS = -10089.8745335927 0.0000039833 after 8323 LBFGS steps Proposed step size: 0.0000101840 New energy: -10089.8745336002 LBFGS step = 0.000010184 Function value and RMS = -10089.8745336002 0.0000050383 after 8324 LBFGS steps Proposed step size: 0.0000120515 New energy: -10089.8745336635 LBFGS step = 0.000012051 Function value and RMS = -10089.8745336635 0.0000080335 after 8325 LBFGS steps Proposed step size: 0.0000101910 New energy: -10089.8745336290 LBFGS step = 0.000010191 Function value and RMS = -10089.8745336290 0.0000052430 after 8326 LBFGS steps Proposed step size: 0.0000038498 New energy: -10089.8745336635 LBFGS step = 0.000003850 Function value and RMS = -10089.8745336635 0.0000042602 after 8327 LBFGS steps Proposed step size: 0.0000056453 New energy: -10089.8745336318 LBFGS step = 0.000005645 Function value and RMS = -10089.8745336318 0.0000081166 after 8328 LBFGS steps Proposed step size: 0.0000041873 New energy: -10089.8745336309 LBFGS step = 0.000004187 Function value and RMS = -10089.8745336309 0.0000059029 after 8329 LBFGS steps Proposed step size: 0.0000065662 New energy: -10089.8745336821 LBFGS step = 0.000006566 Function value and RMS = -10089.8745336821 0.0000052684 after 8330 LBFGS steps Proposed step size: 0.0000155762 New energy: -10089.8745335406 LBFGS step = 0.000015576 Function value and RMS = -10089.8745335406 0.0000057524 after 8331 LBFGS steps Proposed step size: 0.0000162825 New energy: -10089.8745335974 LBFGS step = 0.000016283 Function value and RMS = -10089.8745335974 0.0000117449 after 8332 LBFGS steps Proposed step size: 0.0000018919 New energy: -10089.8745337110 LBFGS step = 0.000001892 Function value and RMS = -10089.8745337110 0.0000055913 after 8333 LBFGS steps Proposed step size: 0.0000032338 New energy: -10089.8745336384 LBFGS step = 0.000003234 Function value and RMS = -10089.8745336384 0.0000043546 after 8334 LBFGS steps Proposed step size: 0.0000056229 New energy: -10089.8745336235 LBFGS step = 0.000005623 Function value and RMS = -10089.8745336235 0.0000053198 after 8335 LBFGS steps Proposed step size: 0.0000096215 New energy: -10089.8745336076 LBFGS step = 0.000009622 Function value and RMS = -10089.8745336076 0.0000056496 after 8336 LBFGS steps Proposed step size: 0.0000297577 New energy: -10089.8745336421 LBFGS step = 0.000029758 Function value and RMS = -10089.8745336421 0.0000243712 after 8337 LBFGS steps Proposed step size: 0.0000082410 New energy: -10089.8745336058 LBFGS step = 0.000008241 Function value and RMS = -10089.8745336058 0.0000044930 after 8338 LBFGS steps Proposed step size: 0.0000008355 New energy: -10089.8745336523 LBFGS step = 0.000000835 Function value and RMS = -10089.8745336523 0.0000034987 after 8339 LBFGS steps Proposed step size: 0.0000077818 New energy: -10089.8745336682 LBFGS step = 0.000007782 Function value and RMS = -10089.8745336682 0.0000044304 after 8340 LBFGS steps Proposed step size: 0.0000099610 New energy: -10089.8745336579 LBFGS step = 0.000009961 Function value and RMS = -10089.8745336579 0.0000066520 after 8341 LBFGS steps Proposed step size: 0.0000200649 New energy: -10089.8745336393 LBFGS step = 0.000020065 Function value and RMS = -10089.8745336393 0.0000065539 after 8342 LBFGS steps Proposed step size: 0.0000039253 New energy: -10089.8745336207 LBFGS step = 0.000003925 Function value and RMS = -10089.8745336207 0.0000041676 after 8343 LBFGS steps Proposed step size: 0.0000055619 New energy: -10089.8745335788 LBFGS step = 0.000005562 Function value and RMS = -10089.8745335788 0.0000051955 after 8344 LBFGS steps Proposed step size: 0.0000080428 New energy: -10089.8745336598 LBFGS step = 0.000008043 Function value and RMS = -10089.8745336598 0.0000072225 after 8345 LBFGS steps Proposed step size: 0.0000109092 New energy: -10089.8745336905 LBFGS step = 0.000010909 Function value and RMS = -10089.8745336905 0.0000049445 after 8346 LBFGS steps Proposed step size: 0.0000125587 New energy: -10089.8745336710 LBFGS step = 0.000012559 Function value and RMS = -10089.8745336710 0.0000052437 after 8347 LBFGS steps Proposed step size: 0.0000149477 New energy: -10089.8745336439 LBFGS step = 0.000014948 Function value and RMS = -10089.8745336439 0.0000072090 after 8348 LBFGS steps Proposed step size: 0.0000039965 New energy: -10089.8745335890 LBFGS step = 0.000003997 Function value and RMS = -10089.8745335890 0.0000053304 after 8349 LBFGS steps Proposed step size: 0.0000081406 New energy: -10089.8745335992 LBFGS step = 0.000008141 Function value and RMS = -10089.8745335992 0.0000047832 after 8350 LBFGS steps Proposed step size: 0.0000093242 New energy: -10089.8745335955 LBFGS step = 0.000009324 Function value and RMS = -10089.8745335955 0.0000070537 after 8351 LBFGS steps Proposed step size: 0.0000086196 New energy: -10089.8745336682 LBFGS step = 0.000008620 Function value and RMS = -10089.8745336682 0.0000051122 after 8352 LBFGS steps Proposed step size: 0.0000125316 New energy: -10089.8745336272 LBFGS step = 0.000012532 Function value and RMS = -10089.8745336272 0.0000049932 after 8353 LBFGS steps Proposed step size: 0.0000125502 New energy: -10089.8745336626 LBFGS step = 0.000012550 Function value and RMS = -10089.8745336626 0.0000076587 after 8354 LBFGS steps Proposed step size: 0.0000042982 New energy: -10089.8745336002 LBFGS step = 0.000004298 Function value and RMS = -10089.8745336002 0.0000048936 after 8355 LBFGS steps Proposed step size: 0.0000057998 New energy: -10089.8745336123 LBFGS step = 0.000005800 Function value and RMS = -10089.8745336123 0.0000048325 after 8356 LBFGS steps Proposed step size: 0.0000072481 New energy: -10089.8745336113 LBFGS step = 0.000007248 Function value and RMS = -10089.8745336113 0.0000057881 after 8357 LBFGS steps Proposed step size: 0.0000164453 New energy: -10089.8745337129 LBFGS step = 0.000016445 Function value and RMS = -10089.8745337129 0.0000089634 after 8358 LBFGS steps Proposed step size: 0.0000056900 New energy: -10089.8745336784 LBFGS step = 0.000005690 Function value and RMS = -10089.8745336784 0.0000045987 after 8359 LBFGS steps Proposed step size: 0.0000052652 New energy: -10089.8745335899 LBFGS step = 0.000005265 Function value and RMS = -10089.8745335899 0.0000047231 after 8360 LBFGS steps Proposed step size: 0.0000079742 New energy: -10089.8745336486 LBFGS step = 0.000007974 Function value and RMS = -10089.8745336486 0.0000057921 after 8361 LBFGS steps Proposed step size: 0.0000157315 New energy: -10089.8745336672 LBFGS step = 0.000015731 Function value and RMS = -10089.8745336672 0.0000111015 after 8362 LBFGS steps Proposed step size: 0.0000065894 New energy: -10089.8745336905 LBFGS step = 0.000006589 Function value and RMS = -10089.8745336905 0.0000049724 after 8363 LBFGS steps Proposed step size: 0.0000047066 New energy: -10089.8745336626 LBFGS step = 0.000004707 Function value and RMS = -10089.8745336626 0.0000040440 after 8364 LBFGS steps Proposed step size: 0.0000063787 New energy: -10089.8745336309 LBFGS step = 0.000006379 Function value and RMS = -10089.8745336309 0.0000052799 after 8365 LBFGS steps Proposed step size: 0.0000120854 New energy: -10089.8745336421 LBFGS step = 0.000012085 Function value and RMS = -10089.8745336421 0.0000082320 after 8366 LBFGS steps Proposed step size: 0.0000136083 New energy: -10089.8745336439 LBFGS step = 0.000013608 Function value and RMS = -10089.8745336439 0.0000053659 after 8367 LBFGS steps Proposed step size: 0.0000067156 New energy: -10089.8745336188 LBFGS step = 0.000006716 Function value and RMS = -10089.8745336188 0.0000041585 after 8368 LBFGS steps Proposed step size: 0.0000108727 New energy: -10089.8745336328 LBFGS step = 0.000010873 Function value and RMS = -10089.8745336328 0.0000070115 after 8369 LBFGS steps Proposed step size: 0.0000088973 New energy: -10089.8745336896 LBFGS step = 0.000008897 Function value and RMS = -10089.8745336896 0.0000078363 after 8370 LBFGS steps Proposed step size: 0.0000036468 New energy: -10089.8745336533 LBFGS step = 0.000003647 Function value and RMS = -10089.8745336533 0.0000053115 after 8371 LBFGS steps Proposed step size: 0.0000115711 New energy: -10089.8745336421 LBFGS step = 0.000011571 Function value and RMS = -10089.8745336421 0.0000050539 after 8372 LBFGS steps Proposed step size: 0.0000062255 New energy: -10089.8745337110 LBFGS step = 0.000006226 Function value and RMS = -10089.8745337110 0.0000058047 after 8373 LBFGS steps Proposed step size: 0.0000105966 New energy: -10089.8745336840 LBFGS step = 0.000010597 Function value and RMS = -10089.8745336840 0.0000054861 after 8374 LBFGS steps Proposed step size: 0.0000222028 New energy: -10089.8745336579 LBFGS step = 0.000022203 Function value and RMS = -10089.8745336579 0.0000158128 after 8375 LBFGS steps Proposed step size: 0.0000006474 New energy: -10089.8745336356 LBFGS step = 0.000000647 Function value and RMS = -10089.8745336356 0.0000048261 after 8376 LBFGS steps Proposed step size: 0.0000003552 New energy: -10089.8745335648 LBFGS step = 0.000000355 Function value and RMS = -10089.8745335648 0.0000039181 after 8377 LBFGS steps Proposed step size: 0.0000059161 New energy: -10089.8745336942 LBFGS step = 0.000005916 Function value and RMS = -10089.8745336942 0.0000051313 after 8378 LBFGS steps Proposed step size: 0.0000120420 New energy: -10089.8745336300 LBFGS step = 0.000012042 Function value and RMS = -10089.8745336300 0.0000062853 after 8379 LBFGS steps Proposed step size: 0.0000303478 New energy: -10089.8745335946 LBFGS step = 0.000030348 Function value and RMS = -10089.8745335946 0.0000135568 after 8380 LBFGS steps Proposed step size: 0.0000010808 New energy: -10089.8745336933 LBFGS step = 0.000001081 Function value and RMS = -10089.8745336933 0.0000041406 after 8381 LBFGS steps Proposed step size: 0.0000008984 New energy: -10089.8745336635 LBFGS step = 0.000000898 Function value and RMS = -10089.8745336635 0.0000039726 after 8382 LBFGS steps Proposed step size: 0.0000072347 New energy: -10089.8745336384 LBFGS step = 0.000007235 Function value and RMS = -10089.8745336384 0.0000052740 after 8383 LBFGS steps Proposed step size: 0.0000129261 New energy: -10089.8745336207 LBFGS step = 0.000012926 Function value and RMS = -10089.8745336207 0.0000124784 after 8384 LBFGS steps Proposed step size: 0.0000078336 New energy: -10089.8745336561 LBFGS step = 0.000007834 Function value and RMS = -10089.8745336561 0.0000052626 after 8385 LBFGS steps Proposed step size: 0.0000074065 New energy: -10089.8745336374 LBFGS step = 0.000007406 Function value and RMS = -10089.8745336374 0.0000040048 after 8386 LBFGS steps Proposed step size: 0.0000087021 New energy: -10089.8745336011 LBFGS step = 0.000008702 Function value and RMS = -10089.8745336011 0.0000048103 after 8387 LBFGS steps Proposed step size: 0.0000136571 New energy: -10089.8745336281 LBFGS step = 0.000013657 Function value and RMS = -10089.8745336281 0.0000064149 after 8388 LBFGS steps Proposed step size: 0.0000222951 New energy: -10089.8745336412 LBFGS step = 0.000022295 Function value and RMS = -10089.8745336412 0.0000100251 after 8389 LBFGS steps Proposed step size: 0.0000032981 New energy: -10089.8745336998 LBFGS step = 0.000003298 Function value and RMS = -10089.8745336998 0.0000038315 after 8390 LBFGS steps Proposed step size: 0.0000013663 New energy: -10089.8745336113 LBFGS step = 0.000001366 Function value and RMS = -10089.8745336113 0.0000040395 after 8391 LBFGS steps Proposed step size: 0.0000037139 New energy: -10089.8745336179 LBFGS step = 0.000003714 Function value and RMS = -10089.8745336179 0.0000052347 after 8392 LBFGS steps Proposed step size: 0.0000147116 New energy: -10089.8745335508 LBFGS step = 0.000014712 Function value and RMS = -10089.8745335508 0.0000128623 after 8393 LBFGS steps Proposed step size: 0.0000070393 New energy: -10089.8745335685 LBFGS step = 0.000007039 Function value and RMS = -10089.8745335685 0.0000047881 after 8394 LBFGS steps Proposed step size: 0.0000071180 New energy: -10089.8745336030 LBFGS step = 0.000007118 Function value and RMS = -10089.8745336030 0.0000036039 after 8395 LBFGS steps Proposed step size: 0.0000094604 New energy: -10089.8745336821 LBFGS step = 0.000009460 Function value and RMS = -10089.8745336821 0.0000042945 after 8396 LBFGS steps Proposed step size: 0.0000111904 New energy: -10089.8745336840 LBFGS step = 0.000011190 Function value and RMS = -10089.8745336840 0.0000055664 after 8397 LBFGS steps Proposed step size: 0.0000208092 New energy: -10089.8745335694 LBFGS step = 0.000020809 Function value and RMS = -10089.8745335694 0.0000104444 after 8398 LBFGS steps Proposed step size: 0.0000039449 New energy: -10089.8745336896 LBFGS step = 0.000003945 Function value and RMS = -10089.8745336896 0.0000038201 after 8399 LBFGS steps Proposed step size: 0.0000029535 New energy: -10089.8745336374 LBFGS step = 0.000002954 Function value and RMS = -10089.8745336374 0.0000037746 after 8400 LBFGS steps Proposed step size: 0.0000017522 New energy: -10089.8745336700 LBFGS step = 0.000001752 Function value and RMS = -10089.8745336700 0.0000047144 after 8401 LBFGS steps Proposed step size: 0.0000114652 New energy: -10089.8745336458 LBFGS step = 0.000011465 Function value and RMS = -10089.8745336458 0.0000078534 after 8402 LBFGS steps Proposed step size: 0.0000171348 New energy: -10089.8745336654 LBFGS step = 0.000017135 Function value and RMS = -10089.8745336654 0.0000054670 after 8403 LBFGS steps Proposed step size: 0.0000074032 New energy: -10089.8745336263 LBFGS step = 0.000007403 Function value and RMS = -10089.8745336263 0.0000036029 after 8404 LBFGS steps Proposed step size: 0.0000135871 New energy: -10089.8745336719 LBFGS step = 0.000013587 Function value and RMS = -10089.8745336719 0.0000049655 after 8405 LBFGS steps Proposed step size: 0.0000082928 New energy: -10089.8745335899 LBFGS step = 0.000008293 Function value and RMS = -10089.8745335899 0.0000063417 after 8406 LBFGS steps Proposed step size: 0.0000064410 New energy: -10089.8745336151 LBFGS step = 0.000006441 Function value and RMS = -10089.8745336151 0.0000052474 after 8407 LBFGS steps Proposed step size: 0.0000144091 New energy: -10089.8745336421 LBFGS step = 0.000014409 Function value and RMS = -10089.8745336421 0.0000109859 after 8408 LBFGS steps Proposed step size: 0.0000032521 New energy: -10089.8745336672 LBFGS step = 0.000003252 Function value and RMS = -10089.8745336672 0.0000046084 after 8409 LBFGS steps Proposed step size: 0.0000002983 New energy: -10089.8745337036 LBFGS step = 0.000000298 Function value and RMS = -10089.8745337036 0.0000041585 after 8410 LBFGS steps Proposed step size: 0.0000114931 New energy: -10089.8745336672 LBFGS step = 0.000011493 Function value and RMS = -10089.8745336672 0.0000056935 after 8411 LBFGS steps Proposed step size: 0.0000207915 New energy: -10089.8745336384 LBFGS step = 0.000020791 Function value and RMS = -10089.8745336384 0.0000138578 after 8412 LBFGS steps Proposed step size: 0.0000016697 New energy: -10089.8745336104 LBFGS step = 0.000001670 Function value and RMS = -10089.8745336104 0.0000045553 after 8413 LBFGS steps Proposed step size: 0.0000042098 New energy: -10089.8745336263 LBFGS step = 0.000004210 Function value and RMS = -10089.8745336263 0.0000033272 after 8414 LBFGS steps Proposed step size: 0.0000109727 New energy: -10089.8745336868 LBFGS step = 0.000010973 Function value and RMS = -10089.8745336868 0.0000044159 after 8415 LBFGS steps Proposed step size: 0.0000087784 New energy: -10089.8745336821 LBFGS step = 0.000008778 Function value and RMS = -10089.8745336821 0.0000047917 after 8416 LBFGS steps Proposed step size: 0.0000264209 New energy: -10089.8745336551 LBFGS step = 0.000026421 Function value and RMS = -10089.8745336551 0.0000174994 after 8417 LBFGS steps Proposed step size: 0.0000098699 New energy: -10089.8745336896 LBFGS step = 0.000009870 Function value and RMS = -10089.8745336896 0.0000034846 after 8418 LBFGS steps Proposed step size: 0.0000013239 New energy: -10089.8745336533 LBFGS step = 0.000001324 Function value and RMS = -10089.8745336533 0.0000030013 after 8419 LBFGS steps Proposed step size: 0.0000043929 New energy: -10089.8745336393 LBFGS step = 0.000004393 Function value and RMS = -10089.8745336393 0.0000041252 after 8420 LBFGS steps Proposed step size: 0.0000087626 New energy: -10089.8745336654 LBFGS step = 0.000008763 Function value and RMS = -10089.8745336654 0.0000093462 after 8421 LBFGS steps Proposed step size: 0.0000092631 New energy: -10089.8745336225 LBFGS step = 0.000009263 Function value and RMS = -10089.8745336225 0.0000045043 after 8422 LBFGS steps Proposed step size: 0.0000110594 New energy: -10089.8745336989 LBFGS step = 0.000011059 Function value and RMS = -10089.8745336989 0.0000033963 after 8423 LBFGS steps Proposed step size: 0.0000087527 New energy: -10089.8745336486 LBFGS step = 0.000008753 Function value and RMS = -10089.8745336486 0.0000041803 after 8424 LBFGS steps Proposed step size: 0.0000141210 New energy: -10089.8745336076 LBFGS step = 0.000014121 Function value and RMS = -10089.8745336076 0.0000075598 after 8425 LBFGS steps Proposed step size: 0.0000109505 New energy: -10089.8745336421 LBFGS step = 0.000010950 Function value and RMS = -10089.8745336421 0.0000048859 after 8426 LBFGS steps Proposed step size: 0.0000008566 New energy: -10089.8745336244 LBFGS step = 0.000000857 Function value and RMS = -10089.8745336244 0.0000036620 after 8427 LBFGS steps Proposed step size: 0.0000024371 New energy: -10089.8745336691 LBFGS step = 0.000002437 Function value and RMS = -10089.8745336691 0.0000063412 after 8428 LBFGS steps Proposed step size: 0.0000047163 New energy: -10089.8745335890 LBFGS step = 0.000004716 Function value and RMS = -10089.8745335890 0.0000053486 after 8429 LBFGS steps Proposed step size: 0.0000067281 New energy: -10089.8745336151 LBFGS step = 0.000006728 Function value and RMS = -10089.8745336151 0.0000045980 after 8430 LBFGS steps Proposed step size: 0.0000223518 New energy: -10089.8745336635 LBFGS step = 0.000022352 Function value and RMS = -10089.8745336635 0.0000069400 after 8431 LBFGS steps Proposed step size: 0.0000118192 New energy: -10089.8745336337 LBFGS step = 0.000011819 Function value and RMS = -10089.8745336337 0.0000070990 after 8432 LBFGS steps Proposed step size: 0.0000013752 New energy: -10089.8745336886 LBFGS step = 0.000001375 Function value and RMS = -10089.8745336886 0.0000045889 after 8433 LBFGS steps Proposed step size: 0.0000024463 New energy: -10089.8745336412 LBFGS step = 0.000002446 Function value and RMS = -10089.8745336412 0.0000040164 after 8434 LBFGS steps Proposed step size: 0.0000056805 New energy: -10089.8745336914 LBFGS step = 0.000005680 Function value and RMS = -10089.8745336914 0.0000045507 after 8435 LBFGS steps Proposed step size: 0.0000205158 New energy: -10089.8745336570 LBFGS step = 0.000020516 Function value and RMS = -10089.8745336570 0.0000176141 after 8436 LBFGS steps Proposed step size: 0.0000046481 New energy: -10089.8745336225 LBFGS step = 0.000004648 Function value and RMS = -10089.8745336225 0.0000045220 after 8437 LBFGS steps Proposed step size: 0.0000032790 New energy: -10089.8745337315 LBFGS step = 0.000003279 Function value and RMS = -10089.8745337315 0.0000031914 after 8438 LBFGS steps Proposed step size: 0.0000090770 New energy: -10089.8745336095 LBFGS step = 0.000009077 Function value and RMS = -10089.8745336095 0.0000043120 after 8439 LBFGS steps Proposed step size: 0.0000101477 New energy: -10089.8745336430 LBFGS step = 0.000010148 Function value and RMS = -10089.8745336430 0.0000050549 after 8440 LBFGS steps Proposed step size: 0.0000308537 New energy: -10089.8745336495 LBFGS step = 0.000030854 Function value and RMS = -10089.8745336495 0.0000206881 after 8441 LBFGS steps Proposed step size: 0.0000070403 New energy: -10089.8745336160 LBFGS step = 0.000007040 Function value and RMS = -10089.8745336160 0.0000040428 after 8442 LBFGS steps Proposed step size: 0.0000011338 New energy: -10089.8745336272 LBFGS step = 0.000001134 Function value and RMS = -10089.8745336272 0.0000033329 after 8443 LBFGS steps Proposed step size: 0.0000045840 New energy: -10089.8745336523 LBFGS step = 0.000004584 Function value and RMS = -10089.8745336523 0.0000043602 after 8444 LBFGS steps Proposed step size: 0.0000115467 New energy: -10089.8745336169 LBFGS step = 0.000011547 Function value and RMS = -10089.8745336169 0.0000084401 after 8445 LBFGS steps Proposed step size: 0.0000122309 New energy: -10089.8745336300 LBFGS step = 0.000012231 Function value and RMS = -10089.8745336300 0.0000049518 after 8446 LBFGS steps Proposed step size: 0.0000099799 New energy: -10089.8745335843 LBFGS step = 0.000009980 Function value and RMS = -10089.8745335843 0.0000037894 after 8447 LBFGS steps Proposed step size: 0.0000137356 New energy: -10089.8745336775 LBFGS step = 0.000013736 Function value and RMS = -10089.8745336775 0.0000061501 after 8448 LBFGS steps Proposed step size: 0.0000103618 New energy: -10089.8745335825 LBFGS step = 0.000010362 Function value and RMS = -10089.8745335825 0.0000063685 after 8449 LBFGS steps Proposed step size: 0.0000025212 New energy: -10089.8745336859 LBFGS step = 0.000002521 Function value and RMS = -10089.8745336859 0.0000046831 after 8450 LBFGS steps Proposed step size: 0.0000077797 New energy: -10089.8745336253 LBFGS step = 0.000007780 Function value and RMS = -10089.8745336253 0.0000059141 after 8451 LBFGS steps Proposed step size: 0.0000055466 New energy: -10089.8745336803 LBFGS step = 0.000005547 Function value and RMS = -10089.8745336803 0.0000073453 after 8452 LBFGS steps Proposed step size: 0.0000022477 New energy: -10089.8745336421 LBFGS step = 0.000002248 Function value and RMS = -10089.8745336421 0.0000048353 after 8453 LBFGS steps Proposed step size: 0.0000126521 New energy: -10089.8745335843 LBFGS step = 0.000012652 Function value and RMS = -10089.8745335843 0.0000040026 after 8454 LBFGS steps Proposed step size: 0.0000070239 New energy: -10089.8745336207 LBFGS step = 0.000007024 Function value and RMS = -10089.8745336207 0.0000043404 after 8455 LBFGS steps Proposed step size: 0.0000194017 New energy: -10089.8745336523 LBFGS step = 0.000019402 Function value and RMS = -10089.8745336523 0.0000157809 after 8456 LBFGS steps Proposed step size: 0.0000053783 New energy: -10089.8745336151 LBFGS step = 0.000005378 Function value and RMS = -10089.8745336151 0.0000041232 after 8457 LBFGS steps Proposed step size: 0.0000008835 New energy: -10089.8745335741 LBFGS step = 0.000000884 Function value and RMS = -10089.8745335741 0.0000031087 after 8458 LBFGS steps Proposed step size: 0.0000030532 New energy: -10089.8745336449 LBFGS step = 0.000003053 Function value and RMS = -10089.8745336449 0.0000040513 after 8459 LBFGS steps Proposed step size: 0.0000084812 New energy: -10089.8745336188 LBFGS step = 0.000008481 Function value and RMS = -10089.8745336188 0.0000068855 after 8460 LBFGS steps Proposed step size: 0.0000149859 New energy: -10089.8745337306 LBFGS step = 0.000014986 Function value and RMS = -10089.8745337306 0.0000052135 after 8461 LBFGS steps Proposed step size: 0.0000094270 New energy: -10089.8745336682 LBFGS step = 0.000009427 Function value and RMS = -10089.8745336682 0.0000040798 after 8462 LBFGS steps Proposed step size: 0.0000151957 New energy: -10089.8745336505 LBFGS step = 0.000015196 Function value and RMS = -10089.8745336505 0.0000068141 after 8463 LBFGS steps Proposed step size: 0.0000051026 New energy: -10089.8745336654 LBFGS step = 0.000005103 Function value and RMS = -10089.8745336654 0.0000057317 after 8464 LBFGS steps Proposed step size: 0.0000031837 New energy: -10089.8745337185 LBFGS step = 0.000003184 Function value and RMS = -10089.8745337185 0.0000052362 after 8465 LBFGS steps Proposed step size: 0.0000128440 New energy: -10089.8745336365 LBFGS step = 0.000012844 Function value and RMS = -10089.8745336365 0.0000065170 after 8466 LBFGS steps Proposed step size: 0.0000156917 New energy: -10089.8745337091 LBFGS step = 0.000015692 Function value and RMS = -10089.8745337091 0.0000121329 after 8467 LBFGS steps Proposed step size: 0.0000015206 New energy: -10089.8745337231 LBFGS step = 0.000001521 Function value and RMS = -10089.8745337231 0.0000049333 after 8468 LBFGS steps Proposed step size: 0.0000036418 New energy: -10089.8745336877 LBFGS step = 0.000003642 Function value and RMS = -10089.8745336877 0.0000037409 after 8469 LBFGS steps Proposed step size: 0.0000107240 New energy: -10089.8745336337 LBFGS step = 0.000010724 Function value and RMS = -10089.8745336337 0.0000052181 after 8470 LBFGS steps Proposed step size: 0.0000126140 New energy: -10089.8745336831 LBFGS step = 0.000012614 Function value and RMS = -10089.8745336831 0.0000056123 after 8471 LBFGS steps Proposed step size: 0.0000374378 New energy: -10089.8745336486 LBFGS step = 0.000037438 Function value and RMS = -10089.8745336486 0.0000238176 after 8472 LBFGS steps Proposed step size: 0.0000092434 New energy: -10089.8745337101 LBFGS step = 0.000009243 Function value and RMS = -10089.8745337101 0.0000045143 after 8473 LBFGS steps Proposed step size: 0.0000006267 New energy: -10089.8745336225 LBFGS step = 0.000000627 Function value and RMS = -10089.8745336225 0.0000035231 after 8474 LBFGS steps Proposed step size: 0.0000069365 New energy: -10089.8745336169 LBFGS step = 0.000006936 Function value and RMS = -10089.8745336169 0.0000048167 after 8475 LBFGS steps Proposed step size: 0.0000128994 New energy: -10089.8745336821 LBFGS step = 0.000012899 Function value and RMS = -10089.8745336821 0.0000076268 after 8476 LBFGS steps Proposed step size: 0.0000222892 New energy: -10089.8745336756 LBFGS step = 0.000022289 Function value and RMS = -10089.8745336756 0.0000057109 after 8477 LBFGS steps Proposed step size: 0.0000069954 New energy: -10089.8745336980 LBFGS step = 0.000006995 Function value and RMS = -10089.8745336980 0.0000038943 after 8478 LBFGS steps Proposed step size: 0.0000116576 New energy: -10089.8745336058 LBFGS step = 0.000011658 Function value and RMS = -10089.8745336058 0.0000054624 after 8479 LBFGS steps Proposed step size: 0.0000100567 New energy: -10089.8745336281 LBFGS step = 0.000010057 Function value and RMS = -10089.8745336281 0.0000091531 after 8480 LBFGS steps Proposed step size: 0.0000041246 New energy: -10089.8745336849 LBFGS step = 0.000004125 Function value and RMS = -10089.8745336849 0.0000055178 after 8481 LBFGS steps Proposed step size: 0.0000098587 New energy: -10089.8745336691 LBFGS step = 0.000009859 Function value and RMS = -10089.8745336691 0.0000044012 after 8482 LBFGS steps Proposed step size: 0.0000070145 New energy: -10089.8745337045 LBFGS step = 0.000007015 Function value and RMS = -10089.8745337045 0.0000051038 after 8483 LBFGS steps Proposed step size: 0.0000247454 New energy: -10089.8745335517 LBFGS step = 0.000024745 Function value and RMS = -10089.8745335517 0.0000126208 after 8484 LBFGS steps Proposed step size: 0.0000096706 New energy: -10089.8745336672 LBFGS step = 0.000009671 Function value and RMS = -10089.8745336672 0.0000050545 after 8485 LBFGS steps Proposed step size: 0.0000010049 New energy: -10089.8745336216 LBFGS step = 0.000001005 Function value and RMS = -10089.8745336216 0.0000042386 after 8486 LBFGS steps Proposed step size: 0.0000067137 New energy: -10089.8745337352 LBFGS step = 0.000006714 Function value and RMS = -10089.8745337352 0.0000054775 after 8487 LBFGS steps Proposed step size: 0.0000154255 New energy: -10089.8745337231 LBFGS step = 0.000015425 Function value and RMS = -10089.8745337231 0.0000107632 after 8488 LBFGS steps Proposed step size: 0.0000063395 New energy: -10089.8745336421 LBFGS step = 0.000006339 Function value and RMS = -10089.8745336421 0.0000056700 after 8489 LBFGS steps Proposed step size: 0.0000117716 New energy: -10089.8745336495 LBFGS step = 0.000011772 Function value and RMS = -10089.8745336495 0.0000043571 after 8490 LBFGS steps Proposed step size: 0.0000095318 New energy: -10089.8745336365 LBFGS step = 0.000009532 Function value and RMS = -10089.8745336365 0.0000049752 after 8491 LBFGS steps Proposed step size: 0.0000198481 New energy: -10089.8745336793 LBFGS step = 0.000019848 Function value and RMS = -10089.8745336793 0.0000086011 after 8492 LBFGS steps Proposed step size: 0.0000212947 New energy: -10089.8745336309 LBFGS step = 0.000021295 Function value and RMS = -10089.8745336309 0.0000066903 after 8493 LBFGS steps Proposed step size: 0.0000016361 New energy: -10089.8745336235 LBFGS step = 0.000001636 Function value and RMS = -10089.8745336235 0.0000041382 after 8494 LBFGS steps Proposed step size: 0.0000012934 New energy: -10089.8745336551 LBFGS step = 0.000001293 Function value and RMS = -10089.8745336551 0.0000049560 after 8495 LBFGS steps Proposed step size: 0.0000083221 New energy: -10089.8745336318 LBFGS step = 0.000008322 Function value and RMS = -10089.8745336318 0.0000078316 after 8496 LBFGS steps Proposed step size: 0.0000115383 New energy: -10089.8745336179 LBFGS step = 0.000011538 Function value and RMS = -10089.8745336179 0.0000057835 after 8497 LBFGS steps Proposed step size: 0.0000222959 New energy: -10089.8745336104 LBFGS step = 0.000022296 Function value and RMS = -10089.8745336104 0.0000058580 after 8498 LBFGS steps Proposed step size: 0.0000211597 New energy: -10089.8745336626 LBFGS step = 0.000021160 Function value and RMS = -10089.8745336626 0.0000086602 after 8499 LBFGS steps Proposed step size: 0.0000012478 New energy: -10089.8745336551 LBFGS step = 0.000001248 Function value and RMS = -10089.8745336551 0.0000050369 after 8500 LBFGS steps Proposed step size: 0.0000013239 New energy: -10089.8745336616 LBFGS step = 0.000001324 Function value and RMS = -10089.8745336616 0.0000045716 after 8501 LBFGS steps Proposed step size: 0.0000060769 New energy: -10089.8745336225 LBFGS step = 0.000006077 Function value and RMS = -10089.8745336225 0.0000052068 after 8502 LBFGS steps Proposed step size: 0.0000162149 New energy: -10089.8745336235 LBFGS step = 0.000016215 Function value and RMS = -10089.8745336235 0.0000108688 after 8503 LBFGS steps Proposed step size: 0.0000145523 New energy: -10089.8745336588 LBFGS step = 0.000014552 Function value and RMS = -10089.8745336588 0.0000046166 after 8504 LBFGS steps Proposed step size: 0.0000066218 New energy: -10089.8745336644 LBFGS step = 0.000006622 Function value and RMS = -10089.8745336644 0.0000038508 after 8505 LBFGS steps Proposed step size: 0.0000108758 New energy: -10089.8745336700 LBFGS step = 0.000010876 Function value and RMS = -10089.8745336700 0.0000050092 after 8506 LBFGS steps Proposed step size: 0.0000151871 New energy: -10089.8745336821 LBFGS step = 0.000015187 Function value and RMS = -10089.8745336821 0.0000118504 after 8507 LBFGS steps Proposed step size: 0.0000003302 New energy: -10089.8745335955 LBFGS step = 0.000000330 Function value and RMS = -10089.8745335955 0.0000048984 after 8508 LBFGS steps Proposed step size: 0.0000017604 New energy: -10089.8745336533 LBFGS step = 0.000001760 Function value and RMS = -10089.8745336533 0.0000035908 after 8509 LBFGS steps Proposed step size: 0.0000050110 New energy: -10089.8745336356 LBFGS step = 0.000005011 Function value and RMS = -10089.8745336356 0.0000044683 after 8510 LBFGS steps Proposed step size: 0.0000097185 New energy: -10089.8745336710 LBFGS step = 0.000009719 Function value and RMS = -10089.8745336710 0.0000048402 after 8511 LBFGS steps Proposed step size: 0.0000270710 New energy: -10089.8745336141 LBFGS step = 0.000027071 Function value and RMS = -10089.8745336141 0.0000213945 after 8512 LBFGS steps Proposed step size: 0.0000015645 New energy: -10089.8745336663 LBFGS step = 0.000001565 Function value and RMS = -10089.8745336663 0.0000046147 after 8513 LBFGS steps Proposed step size: 0.0000013729 New energy: -10089.8745336048 LBFGS step = 0.000001373 Function value and RMS = -10089.8745336048 0.0000031376 after 8514 LBFGS steps Proposed step size: 0.0000085665 New energy: -10089.8745336402 LBFGS step = 0.000008567 Function value and RMS = -10089.8745336402 0.0000040394 after 8515 LBFGS steps Proposed step size: 0.0000110478 New energy: -10089.8745336318 LBFGS step = 0.000011048 Function value and RMS = -10089.8745336318 0.0000048385 after 8516 LBFGS steps Proposed step size: 0.0000300375 New energy: -10089.8745336570 LBFGS step = 0.000030037 Function value and RMS = -10089.8745336570 0.0000202707 after 8517 LBFGS steps Proposed step size: 0.0000069388 New energy: -10089.8745336281 LBFGS step = 0.000006939 Function value and RMS = -10089.8745336281 0.0000039512 after 8518 LBFGS steps Proposed step size: 0.0000002439 New energy: -10089.8745336896 LBFGS step = 0.000000244 Function value and RMS = -10089.8745336896 0.0000032770 after 8519 LBFGS steps Proposed step size: 0.0000062192 New energy: -10089.8745336570 LBFGS step = 0.000006219 Function value and RMS = -10089.8745336570 0.0000044218 after 8520 LBFGS steps Proposed step size: 0.0000108680 New energy: -10089.8745336393 LBFGS step = 0.000010868 Function value and RMS = -10089.8745336393 0.0000080148 after 8521 LBFGS steps Proposed step size: 0.0000148372 New energy: -10089.8745337091 LBFGS step = 0.000014837 Function value and RMS = -10089.8745337091 0.0000045387 after 8522 LBFGS steps Proposed step size: 0.0000086802 New energy: -10089.8745336570 LBFGS step = 0.000008680 Function value and RMS = -10089.8745336570 0.0000035696 after 8523 LBFGS steps Proposed step size: 0.0000123927 New energy: -10089.8745337054 LBFGS step = 0.000012393 Function value and RMS = -10089.8745337054 0.0000065556 after 8524 LBFGS steps Proposed step size: 0.0000064846 New energy: -10089.8745336635 LBFGS step = 0.000006485 Function value and RMS = -10089.8745336635 0.0000052795 after 8525 LBFGS steps Proposed step size: 0.0000033782 New energy: -10089.8745336635 LBFGS step = 0.000003378 Function value and RMS = -10089.8745336635 0.0000045037 after 8526 LBFGS steps Proposed step size: 0.0000091499 New energy: -10089.8745336104 LBFGS step = 0.000009150 Function value and RMS = -10089.8745336104 0.0000055187 after 8527 LBFGS steps Proposed step size: 0.0000103715 New energy: -10089.8745336644 LBFGS step = 0.000010371 Function value and RMS = -10089.8745336644 0.0000089633 after 8528 LBFGS steps Proposed step size: 0.0000002640 New energy: -10089.8745336737 LBFGS step = 0.000000264 Function value and RMS = -10089.8745336737 0.0000042466 after 8529 LBFGS steps Proposed step size: 0.0000037743 New energy: -10089.8745336495 LBFGS step = 0.000003774 Function value and RMS = -10089.8745336495 0.0000034012 after 8530 LBFGS steps Proposed step size: 0.0000071669 New energy: -10089.8745336896 LBFGS step = 0.000007167 Function value and RMS = -10089.8745336896 0.0000043071 after 8531 LBFGS steps Proposed step size: 0.0000106712 New energy: -10089.8745336179 LBFGS step = 0.000010671 Function value and RMS = -10089.8745336179 0.0000046422 after 8532 LBFGS steps Proposed step size: 0.0000254501 New energy: -10089.8745336533 LBFGS step = 0.000025450 Function value and RMS = -10089.8745336533 0.0000226915 after 8533 LBFGS steps Proposed step size: 0.0000068115 New energy: -10089.8745336654 LBFGS step = 0.000006812 Function value and RMS = -10089.8745336654 0.0000038344 after 8534 LBFGS steps Proposed step size: 0.0000003682 New energy: -10089.8745336346 LBFGS step = 0.000000368 Function value and RMS = -10089.8745336346 0.0000029515 after 8535 LBFGS steps Proposed step size: 0.0000045088 New energy: -10089.8745336765 LBFGS step = 0.000004509 Function value and RMS = -10089.8745336765 0.0000038303 after 8536 LBFGS steps Proposed step size: 0.0000086219 New energy: -10089.8745336141 LBFGS step = 0.000008622 Function value and RMS = -10089.8745336141 0.0000056863 after 8537 LBFGS steps Proposed step size: 0.0000192365 New energy: -10089.8745336793 LBFGS step = 0.000019236 Function value and RMS = -10089.8745336793 0.0000069027 after 8538 LBFGS steps Proposed step size: 0.0000025388 New energy: -10089.8745336635 LBFGS step = 0.000002539 Function value and RMS = -10089.8745336635 0.0000035107 after 8539 LBFGS steps Proposed step size: 0.0000037133 New energy: -10089.8745337194 LBFGS step = 0.000003713 Function value and RMS = -10089.8745337194 0.0000040705 after 8540 LBFGS steps Proposed step size: 0.0000060980 New energy: -10089.8745337129 LBFGS step = 0.000006098 Function value and RMS = -10089.8745337129 0.0000053181 after 8541 LBFGS steps Proposed step size: 0.0000146838 New energy: -10089.8745336793 LBFGS step = 0.000014684 Function value and RMS = -10089.8745336793 0.0000086870 after 8542 LBFGS steps Proposed step size: 0.0000055104 New energy: -10089.8745336318 LBFGS step = 0.000005510 Function value and RMS = -10089.8745336318 0.0000039396 after 8543 LBFGS steps Proposed step size: 0.0000042952 New energy: -10089.8745337119 LBFGS step = 0.000004295 Function value and RMS = -10089.8745337119 0.0000039842 after 8544 LBFGS steps Proposed step size: 0.0000058371 New energy: -10089.8745336374 LBFGS step = 0.000005837 Function value and RMS = -10089.8745336374 0.0000046425 after 8545 LBFGS steps Proposed step size: 0.0000169663 New energy: -10089.8745337743 LBFGS step = 0.000016966 Function value and RMS = -10089.8745337743 0.0000110740 after 8546 LBFGS steps Proposed step size: 0.0000041729 New energy: -10089.8745336840 LBFGS step = 0.000004173 Function value and RMS = -10089.8745336840 0.0000043795 after 8547 LBFGS steps Proposed step size: 0.0000023342 New energy: -10089.8745336579 LBFGS step = 0.000002334 Function value and RMS = -10089.8745336579 0.0000033958 after 8548 LBFGS steps Proposed step size: 0.0000051050 New energy: -10089.8745336775 LBFGS step = 0.000005105 Function value and RMS = -10089.8745336775 0.0000041828 after 8549 LBFGS steps Proposed step size: 0.0000086763 New energy: -10089.8745335983 LBFGS step = 0.000008676 Function value and RMS = -10089.8745335983 0.0000052941 after 8550 LBFGS steps Proposed step size: 0.0000199550 New energy: -10089.8745336635 LBFGS step = 0.000019955 Function value and RMS = -10089.8745336635 0.0000106584 after 8551 LBFGS steps Proposed step size: 0.0000004296 New energy: -10089.8745336160 LBFGS step = 0.000000430 Function value and RMS = -10089.8745336160 0.0000035642 after 8552 LBFGS steps Proposed step size: 0.0000006417 New energy: -10089.8745336514 LBFGS step = 0.000000642 Function value and RMS = -10089.8745336514 0.0000033448 after 8553 LBFGS steps Proposed step size: 0.0000045862 New energy: -10089.8745336151 LBFGS step = 0.000004586 Function value and RMS = -10089.8745336151 0.0000042277 after 8554 LBFGS steps Proposed step size: 0.0000110514 New energy: -10089.8745336346 LBFGS step = 0.000011051 Function value and RMS = -10089.8745336346 0.0000083572 after 8555 LBFGS steps Proposed step size: 0.0000085311 New energy: -10089.8745336374 LBFGS step = 0.000008531 Function value and RMS = -10089.8745336374 0.0000041626 after 8556 LBFGS steps Proposed step size: 0.0000059804 New energy: -10089.8745336123 LBFGS step = 0.000005980 Function value and RMS = -10089.8745336123 0.0000032872 after 8557 LBFGS steps Proposed step size: 0.0000071770 New energy: -10089.8745336505 LBFGS step = 0.000007177 Function value and RMS = -10089.8745336505 0.0000042808 after 8558 LBFGS steps Proposed step size: 0.0000097002 New energy: -10089.8745336598 LBFGS step = 0.000009700 Function value and RMS = -10089.8745336598 0.0000074644 after 8559 LBFGS steps Proposed step size: 0.0000022479 New energy: -10089.8745336384 LBFGS step = 0.000002248 Function value and RMS = -10089.8745336384 0.0000040425 after 8560 LBFGS steps Proposed step size: 0.0000033054 New energy: -10089.8745335666 LBFGS step = 0.000003305 Function value and RMS = -10089.8745335666 0.0000033197 after 8561 LBFGS steps Proposed step size: 0.0000034549 New energy: -10089.8745336309 LBFGS step = 0.000003455 Function value and RMS = -10089.8745336309 0.0000037117 after 8562 LBFGS steps Proposed step size: 0.0000104528 New energy: -10089.8745336905 LBFGS step = 0.000010453 Function value and RMS = -10089.8745336905 0.0000065106 after 8563 LBFGS steps Proposed step size: 0.0000132924 New energy: -10089.8745336365 LBFGS step = 0.000013292 Function value and RMS = -10089.8745336365 0.0000058041 after 8564 LBFGS steps Proposed step size: 0.0000003777 New energy: -10089.8745336533 LBFGS step = 0.000000378 Function value and RMS = -10089.8745336533 0.0000030063 after 8565 LBFGS steps Proposed step size: 0.0000018921 New energy: -10089.8745336821 LBFGS step = 0.000001892 Function value and RMS = -10089.8745336821 0.0000032887 after 8566 LBFGS steps Proposed step size: 0.0000045540 New energy: -10089.8745336812 LBFGS step = 0.000004554 Function value and RMS = -10089.8745336812 0.0000043527 after 8567 LBFGS steps Proposed step size: 0.0000113278 New energy: -10089.8745335806 LBFGS step = 0.000011328 Function value and RMS = -10089.8745335806 0.0000061960 after 8568 LBFGS steps Proposed step size: 0.0000041743 New energy: -10089.8745336756 LBFGS step = 0.000004174 Function value and RMS = -10089.8745336756 0.0000033073 after 8569 LBFGS steps Proposed step size: 0.0000026396 New energy: -10089.8745336784 LBFGS step = 0.000002640 Function value and RMS = -10089.8745336784 0.0000033403 after 8570 LBFGS steps Proposed step size: 0.0000046269 New energy: -10089.8745336160 LBFGS step = 0.000004627 Function value and RMS = -10089.8745336160 0.0000042258 after 8571 LBFGS steps Proposed step size: 0.0000103783 New energy: -10089.8745335862 LBFGS step = 0.000010378 Function value and RMS = -10089.8745335862 0.0000071920 after 8572 LBFGS steps Proposed step size: 0.0000028186 New energy: -10089.8745336952 LBFGS step = 0.000002819 Function value and RMS = -10089.8745336952 0.0000035614 after 8573 LBFGS steps Proposed step size: 0.0000031681 New energy: -10089.8745336179 LBFGS step = 0.000003168 Function value and RMS = -10089.8745336179 0.0000031676 after 8574 LBFGS steps Proposed step size: 0.0000037680 New energy: -10089.8745336793 LBFGS step = 0.000003768 Function value and RMS = -10089.8745336793 0.0000038459 after 8575 LBFGS steps Proposed step size: 0.0000099456 New energy: -10089.8745336859 LBFGS step = 0.000009946 Function value and RMS = -10089.8745336859 0.0000084826 after 8576 LBFGS steps Proposed step size: 0.0000047461 New energy: -10089.8745336644 LBFGS step = 0.000004746 Function value and RMS = -10089.8745336644 0.0000037805 after 8577 LBFGS steps Proposed step size: 0.0000029967 New energy: -10089.8745336449 LBFGS step = 0.000002997 Function value and RMS = -10089.8745336449 0.0000031142 after 8578 LBFGS steps Proposed step size: 0.0000041487 New energy: -10089.8745337017 LBFGS step = 0.000004149 Function value and RMS = -10089.8745337017 0.0000037472 after 8579 LBFGS steps Proposed step size: 0.0000077993 New energy: -10089.8745336430 LBFGS step = 0.000007799 Function value and RMS = -10089.8745336430 0.0000065259 after 8580 LBFGS steps Proposed step size: 0.0000067509 New energy: -10089.8745337175 LBFGS step = 0.000006751 Function value and RMS = -10089.8745337175 0.0000037600 after 8581 LBFGS steps Proposed step size: 0.0000037716 New energy: -10089.8745336011 LBFGS step = 0.000003772 Function value and RMS = -10089.8745336011 0.0000030160 after 8582 LBFGS steps Proposed step size: 0.0000058545 New energy: -10089.8745336616 LBFGS step = 0.000005854 Function value and RMS = -10089.8745336616 0.0000046030 after 8583 LBFGS steps Proposed step size: 0.0000073220 New energy: -10089.8745336570 LBFGS step = 0.000007322 Function value and RMS = -10089.8745336570 0.0000063829 after 8584 LBFGS steps Proposed step size: 0.0000029308 New energy: -10089.8745336188 LBFGS step = 0.000002931 Function value and RMS = -10089.8745336188 0.0000039803 after 8585 LBFGS steps Proposed step size: 0.0000065739 New energy: -10089.8745336663 LBFGS step = 0.000006574 Function value and RMS = -10089.8745336663 0.0000032930 after 8586 LBFGS steps Proposed step size: 0.0000041926 New energy: -10089.8745336169 LBFGS step = 0.000004193 Function value and RMS = -10089.8745336169 0.0000038504 after 8587 LBFGS steps Proposed step size: 0.0000114985 New energy: -10089.8745336309 LBFGS step = 0.000011499 Function value and RMS = -10089.8745336309 0.0000047896 after 8588 LBFGS steps Proposed step size: 0.0000058762 New energy: -10089.8745337026 LBFGS step = 0.000005876 Function value and RMS = -10089.8745337026 0.0000049237 after 8589 LBFGS steps Proposed step size: 0.0000021784 New energy: -10089.8745335583 LBFGS step = 0.000002178 Function value and RMS = -10089.8745335583 0.0000036834 after 8590 LBFGS steps Proposed step size: 0.0000032339 New energy: -10089.8745335834 LBFGS step = 0.000003234 Function value and RMS = -10089.8745335834 0.0000036360 after 8591 LBFGS steps Proposed step size: 0.0000057080 New energy: -10089.8745336113 LBFGS step = 0.000005708 Function value and RMS = -10089.8745336113 0.0000050533 after 8592 LBFGS steps Proposed step size: 0.0000079235 New energy: -10089.8745336747 LBFGS step = 0.000007924 Function value and RMS = -10089.8745336747 0.0000038245 after 8593 LBFGS steps Proposed step size: 0.0000073817 New energy: -10089.8745336318 LBFGS step = 0.000007382 Function value and RMS = -10089.8745336318 0.0000036907 after 8594 LBFGS steps Proposed step size: 0.0000064026 New energy: -10089.8745336803 LBFGS step = 0.000006403 Function value and RMS = -10089.8745336803 0.0000041478 after 8595 LBFGS steps Proposed step size: 0.0000041870 New energy: -10089.8745336859 LBFGS step = 0.000004187 Function value and RMS = -10089.8745336859 0.0000035868 after 8596 LBFGS steps Proposed step size: 0.0000046265 New energy: -10089.8745337036 LBFGS step = 0.000004626 Function value and RMS = -10089.8745337036 0.0000034214 after 8597 LBFGS steps Proposed step size: 0.0000061053 New energy: -10089.8745335769 LBFGS step = 0.000006105 Function value and RMS = -10089.8745335769 0.0000068719 after 8598 LBFGS steps Proposed step size: 0.0000010750 New energy: -10089.8745336048 LBFGS step = 0.000001075 Function value and RMS = -10089.8745336048 0.0000034540 after 8599 LBFGS steps Proposed step size: 0.0000029644 New energy: -10089.8745336449 LBFGS step = 0.000002964 Function value and RMS = -10089.8745336449 0.0000030580 after 8600 LBFGS steps Proposed step size: 0.0000056962 New energy: -10089.8745336737 LBFGS step = 0.000005696 Function value and RMS = -10089.8745336737 0.0000036208 after 8601 LBFGS steps Proposed step size: 0.0000086192 New energy: -10089.8745336421 LBFGS step = 0.000008619 Function value and RMS = -10089.8745336421 0.0000049923 after 8602 LBFGS steps Proposed step size: 0.0000140361 New energy: -10089.8745336067 LBFGS step = 0.000014036 Function value and RMS = -10089.8745336067 0.0000053620 after 8603 LBFGS steps Proposed step size: 0.0000002716 New energy: -10089.8745336086 LBFGS step = 0.000000272 Function value and RMS = -10089.8745336086 0.0000028807 after 8604 LBFGS steps Proposed step size: 0.0000006432 New energy: -10089.8745336477 LBFGS step = 0.000000643 Function value and RMS = -10089.8745336477 0.0000034565 after 8605 LBFGS steps Proposed step size: 0.0000038944 New energy: -10089.8745336616 LBFGS step = 0.000003894 Function value and RMS = -10089.8745336616 0.0000042117 after 8606 LBFGS steps Proposed step size: 0.0000117736 New energy: -10089.8745335620 LBFGS step = 0.000011774 Function value and RMS = -10089.8745335620 0.0000080038 after 8607 LBFGS steps Proposed step size: 0.0000044557 New energy: -10089.8745337175 LBFGS step = 0.000004456 Function value and RMS = -10089.8745337175 0.0000031545 after 8608 LBFGS steps Proposed step size: 0.0000035616 New energy: -10089.8745336458 LBFGS step = 0.000003562 Function value and RMS = -10089.8745336458 0.0000030039 after 8609 LBFGS steps Proposed step size: 0.0000054834 New energy: -10089.8745336682 LBFGS step = 0.000005483 Function value and RMS = -10089.8745336682 0.0000037065 after 8610 LBFGS steps Proposed step size: 0.0000091511 New energy: -10089.8745336356 LBFGS step = 0.000009151 Function value and RMS = -10089.8745336356 0.0000085137 after 8611 LBFGS steps Proposed step size: 0.0000026919 New energy: -10089.8745336933 LBFGS step = 0.000002692 Function value and RMS = -10089.8745336933 0.0000033926 after 8612 LBFGS steps Proposed step size: 0.0000010758 New energy: -10089.8745336626 LBFGS step = 0.000001076 Function value and RMS = -10089.8745336626 0.0000024687 after 8613 LBFGS steps Proposed step size: 0.0000020411 New energy: -10089.8745336886 LBFGS step = 0.000002041 Function value and RMS = -10089.8745336886 0.0000030865 after 8614 LBFGS steps Proposed step size: 0.0000047858 New energy: -10089.8745336095 LBFGS step = 0.000004786 Function value and RMS = -10089.8745336095 0.0000036848 after 8615 LBFGS steps Proposed step size: 0.0000117308 New energy: -10089.8745336756 LBFGS step = 0.000011731 Function value and RMS = -10089.8745336756 0.0000111343 after 8616 LBFGS steps Proposed step size: 0.0000004233 New energy: -10089.8745336123 LBFGS step = 0.000000423 Function value and RMS = -10089.8745336123 0.0000028176 after 8617 LBFGS steps Proposed step size: 0.0000007575 New energy: -10089.8745337548 LBFGS step = 0.000000757 Function value and RMS = -10089.8745337548 0.0000022074 after 8618 LBFGS steps Proposed step size: 0.0000034952 New energy: -10089.8745336803 LBFGS step = 0.000003495 Function value and RMS = -10089.8745336803 0.0000029863 after 8619 LBFGS steps Proposed step size: 0.0000049693 New energy: -10089.8745337036 LBFGS step = 0.000004969 Function value and RMS = -10089.8745337036 0.0000036125 after 8620 LBFGS steps Proposed step size: 0.0000126807 New energy: -10089.8745337054 LBFGS step = 0.000012681 Function value and RMS = -10089.8745337054 0.0000113467 after 8621 LBFGS steps Proposed step size: 0.0000017751 New energy: -10089.8745337268 LBFGS step = 0.000001775 Function value and RMS = -10089.8745337268 0.0000028432 after 8622 LBFGS steps Proposed step size: 0.0000002328 New energy: -10089.8745336626 LBFGS step = 0.000000233 Function value and RMS = -10089.8745336626 0.0000022245 after 8623 LBFGS steps Proposed step size: 0.0000028766 New energy: -10089.8745336430 LBFGS step = 0.000002877 Function value and RMS = -10089.8745336430 0.0000031584 after 8624 LBFGS steps Proposed step size: 0.0000048010 New energy: -10089.8745336561 LBFGS step = 0.000004801 Function value and RMS = -10089.8745336561 0.0000036272 after 8625 LBFGS steps Proposed step size: 0.0000152038 New energy: -10089.8745336691 LBFGS step = 0.000015204 Function value and RMS = -10089.8745336691 0.0000107661 after 8626 LBFGS steps Proposed step size: 0.0000023402 New energy: -10089.8745336588 LBFGS step = 0.000002340 Function value and RMS = -10089.8745336588 0.0000027678 after 8627 LBFGS steps Proposed step size: 0.0000005600 New energy: -10089.8745336691 LBFGS step = 0.000000560 Function value and RMS = -10089.8745336691 0.0000022600 after 8628 LBFGS steps Proposed step size: 0.0000038992 New energy: -10089.8745336430 LBFGS step = 0.000003899 Function value and RMS = -10089.8745336430 0.0000032368 after 8629 LBFGS steps Proposed step size: 0.0000059155 New energy: -10089.8745336458 LBFGS step = 0.000005916 Function value and RMS = -10089.8745336458 0.0000042230 after 8630 LBFGS steps Proposed step size: 0.0000127882 New energy: -10089.8745336356 LBFGS step = 0.000012788 Function value and RMS = -10089.8745336356 0.0000057217 after 8631 LBFGS steps Proposed step size: 0.0000010239 New energy: -10089.8745336551 LBFGS step = 0.000001024 Function value and RMS = -10089.8745336551 0.0000025603 after 8632 LBFGS steps Proposed step size: 0.0000012629 New energy: -10089.8745336523 LBFGS step = 0.000001263 Function value and RMS = -10089.8745336523 0.0000030718 after 8633 LBFGS steps Proposed step size: 0.0000030492 New energy: -10089.8745336840 LBFGS step = 0.000003049 Function value and RMS = -10089.8745336840 0.0000035839 after 8634 LBFGS steps Proposed step size: 0.0000083961 New energy: -10089.8745337240 LBFGS step = 0.000008396 Function value and RMS = -10089.8745337240 0.0000089431 after 8635 LBFGS steps Proposed step size: 0.0000032859 New energy: -10089.8745336551 LBFGS step = 0.000003286 Function value and RMS = -10089.8745336551 0.0000029364 after 8636 LBFGS steps Proposed step size: 0.0000020421 New energy: -10089.8745336765 LBFGS step = 0.000002042 Function value and RMS = -10089.8745336765 0.0000022022 after 8637 LBFGS steps Proposed step size: 0.0000039492 New energy: -10089.8745336607 LBFGS step = 0.000003949 Function value and RMS = -10089.8745336607 0.0000030082 after 8638 LBFGS steps Proposed step size: 0.0000049864 New energy: -10089.8745336281 LBFGS step = 0.000004986 Function value and RMS = -10089.8745336281 0.0000034077 after 8639 LBFGS steps Proposed step size: 0.0000123322 New energy: -10089.8745336728 LBFGS step = 0.000012332 Function value and RMS = -10089.8745336728 0.0000129900 after 8640 LBFGS steps Proposed step size: 0.0000023537 New energy: -10089.8745336896 LBFGS step = 0.000002354 Function value and RMS = -10089.8745336896 0.0000028033 after 8641 LBFGS steps Proposed step size: 0.0000002686 New energy: -10089.8745336765 LBFGS step = 0.000000269 Function value and RMS = -10089.8745336765 0.0000020854 after 8642 LBFGS steps Proposed step size: 0.0000021467 New energy: -10089.8745336477 LBFGS step = 0.000002147 Function value and RMS = -10089.8745336477 0.0000028972 after 8643 LBFGS steps Proposed step size: 0.0000042317 New energy: -10089.8745336430 LBFGS step = 0.000004232 Function value and RMS = -10089.8745336430 0.0000032008 after 8644 LBFGS steps Proposed step size: 0.0000127340 New energy: -10089.8745336505 LBFGS step = 0.000012734 Function value and RMS = -10089.8745336505 0.0000145250 after 8645 LBFGS steps Proposed step size: 0.0000015697 New energy: -10089.8745337632 LBFGS step = 0.000001570 Function value and RMS = -10089.8745337632 0.0000026914 after 8646 LBFGS steps Proposed step size: 0.0000008742 New energy: -10089.8745337157 LBFGS step = 0.000000874 Function value and RMS = -10089.8745337157 0.0000019622 after 8647 LBFGS steps Proposed step size: 0.0000040702 New energy: -10089.8745336477 LBFGS step = 0.000004070 Function value and RMS = -10089.8745336477 0.0000026287 after 8648 LBFGS steps Proposed step size: 0.0000040354 New energy: -10089.8745336691 LBFGS step = 0.000004035 Function value and RMS = -10089.8745336691 0.0000030883 after 8649 LBFGS steps Proposed step size: 0.0000110933 New energy: -10089.8745336765 LBFGS step = 0.000011093 Function value and RMS = -10089.8745336765 0.0000081134 after 8650 LBFGS steps Proposed step size: 0.0000016800 New energy: -10089.8745337389 LBFGS step = 0.000001680 Function value and RMS = -10089.8745337389 0.0000023644 after 8651 LBFGS steps Proposed step size: 0.0000004235 New energy: -10089.8745336998 LBFGS step = 0.000000423 Function value and RMS = -10089.8745336998 0.0000023059 after 8652 LBFGS steps Proposed step size: 0.0000022170 New energy: -10089.8745336533 LBFGS step = 0.000002217 Function value and RMS = -10089.8745336533 0.0000031126 after 8653 LBFGS steps Proposed step size: 0.0000060306 New energy: -10089.8745336048 LBFGS step = 0.000006031 Function value and RMS = -10089.8745336048 0.0000065163 after 8654 LBFGS steps Proposed step size: 0.0000047501 New energy: -10089.8745336151 LBFGS step = 0.000004750 Function value and RMS = -10089.8745336151 0.0000031074 after 8655 LBFGS steps Proposed step size: 0.0000050401 New energy: -10089.8745336803 LBFGS step = 0.000005040 Function value and RMS = -10089.8745336803 0.0000024485 after 8656 LBFGS steps Proposed step size: 0.0000053339 New energy: -10089.8745336914 LBFGS step = 0.000005334 Function value and RMS = -10089.8745336914 0.0000031486 after 8657 LBFGS steps Proposed step size: 0.0000069233 New energy: -10089.8745336393 LBFGS step = 0.000006923 Function value and RMS = -10089.8745336393 0.0000047838 after 8658 LBFGS steps Proposed step size: 0.0000070665 New energy: -10089.8745336365 LBFGS step = 0.000007066 Function value and RMS = -10089.8745336365 0.0000035375 after 8659 LBFGS steps Proposed step size: 0.0000004111 New energy: -10089.8745336505 LBFGS step = 0.000000411 Function value and RMS = -10089.8745336505 0.0000024047 after 8660 LBFGS steps Proposed step size: 0.0000008226 New energy: -10089.8745336644 LBFGS step = 0.000000823 Function value and RMS = -10089.8745336644 0.0000034077 after 8661 LBFGS steps Proposed step size: 0.0000028407 New energy: -10089.8745336616 LBFGS step = 0.000002841 Function value and RMS = -10089.8745336616 0.0000040206 after 8662 LBFGS steps Proposed step size: 0.0000042493 New energy: -10089.8745337119 LBFGS step = 0.000004249 Function value and RMS = -10089.8745337119 0.0000031002 after 8663 LBFGS steps Proposed step size: 0.0000107535 New energy: -10089.8745336682 LBFGS step = 0.000010754 Function value and RMS = -10089.8745336682 0.0000048950 after 8664 LBFGS steps Proposed step size: 0.0000033014 New energy: -10089.8745336914 LBFGS step = 0.000003301 Function value and RMS = -10089.8745336914 0.0000032709 after 8665 LBFGS steps Proposed step size: 0.0000002402 New energy: -10089.8745336188 LBFGS step = 0.000000240 Function value and RMS = -10089.8745336188 0.0000028489 after 8666 LBFGS steps Proposed step size: 0.0000027592 New energy: -10089.8745335871 LBFGS step = 0.000002759 Function value and RMS = -10089.8745335871 0.0000038684 after 8667 LBFGS steps Proposed step size: 0.0000047694 New energy: -10089.8745336607 LBFGS step = 0.000004769 Function value and RMS = -10089.8745336607 0.0000065259 after 8668 LBFGS steps Proposed step size: 0.0000001916 New energy: -10089.8745336756 LBFGS step = 0.000000192 Function value and RMS = -10089.8745336756 0.0000027399 after 8669 LBFGS steps Proposed step size: 0.0000019184 New energy: -10089.8745336430 LBFGS step = 0.000001918 Function value and RMS = -10089.8745336430 0.0000020066 after 8670 LBFGS steps Proposed step size: 0.0000049659 New energy: -10089.8745336169 LBFGS step = 0.000004966 Function value and RMS = -10089.8745336169 0.0000029536 after 8671 LBFGS steps Proposed step size: 0.0000051962 New energy: -10089.8745336700 LBFGS step = 0.000005196 Function value and RMS = -10089.8745336700 0.0000030908 after 8672 LBFGS steps Proposed step size: 0.0000122152 New energy: -10089.8745336831 LBFGS step = 0.000012215 Function value and RMS = -10089.8745336831 0.0000147009 after 8673 LBFGS steps Proposed step size: 0.0000021927 New energy: -10089.8745336374 LBFGS step = 0.000002193 Function value and RMS = -10089.8745336374 0.0000027895 after 8674 LBFGS steps Proposed step size: 0.0000003573 New energy: -10089.8745336840 LBFGS step = 0.000000357 Function value and RMS = -10089.8745336840 0.0000019729 after 8675 LBFGS steps Proposed step size: 0.0000018970 New energy: -10089.8745336998 LBFGS step = 0.000001897 Function value and RMS = -10089.8745336998 0.0000025408 after 8676 LBFGS steps Proposed step size: 0.0000041668 New energy: -10089.8745336616 LBFGS step = 0.000004167 Function value and RMS = -10089.8745336616 0.0000032936 after 8677 LBFGS steps Proposed step size: 0.0000108106 New energy: -10089.8745336831 LBFGS step = 0.000010811 Function value and RMS = -10089.8745336831 0.0000055555 after 8678 LBFGS steps Proposed step size: 0.0000010334 New energy: -10089.8745336682 LBFGS step = 0.000001033 Function value and RMS = -10089.8745336682 0.0000022186 after 8679 LBFGS steps Proposed step size: 0.0000009457 New energy: -10089.8745335955 LBFGS step = 0.000000946 Function value and RMS = -10089.8745335955 0.0000023754 after 8680 LBFGS steps Proposed step size: 0.0000033037 New energy: -10089.8745336309 LBFGS step = 0.000003304 Function value and RMS = -10089.8745336309 0.0000031923 after 8681 LBFGS steps Proposed step size: 0.0000089456 New energy: -10089.8745336989 LBFGS step = 0.000008946 Function value and RMS = -10089.8745336989 0.0000069412 after 8682 LBFGS steps Proposed step size: 0.0000005154 New energy: -10089.8745336467 LBFGS step = 0.000000515 Function value and RMS = -10089.8745336467 0.0000024180 after 8683 LBFGS steps Proposed step size: 0.0000015023 New energy: -10089.8745336840 LBFGS step = 0.000001502 Function value and RMS = -10089.8745336840 0.0000021585 after 8684 LBFGS steps Proposed step size: 0.0000032624 New energy: -10089.8745336616 LBFGS step = 0.000003262 Function value and RMS = -10089.8745336616 0.0000027175 after 8685 LBFGS steps Proposed step size: 0.0000067297 New energy: -10089.8745336300 LBFGS step = 0.000006730 Function value and RMS = -10089.8745336300 0.0000035351 after 8686 LBFGS steps Proposed step size: 0.0000128178 New energy: -10089.8745336942 LBFGS step = 0.000012818 Function value and RMS = -10089.8745336942 0.0000097826 after 8687 LBFGS steps Proposed step size: 0.0000027713 New energy: -10089.8745336551 LBFGS step = 0.000002771 Function value and RMS = -10089.8745336551 0.0000023413 after 8688 LBFGS steps Proposed step size: 0.0000002435 New energy: -10089.8745336812 LBFGS step = 0.000000243 Function value and RMS = -10089.8745336812 0.0000019307 after 8689 LBFGS steps Proposed step size: 0.0000021582 New energy: -10089.8745336710 LBFGS step = 0.000002158 Function value and RMS = -10089.8745336710 0.0000026203 after 8690 LBFGS steps Proposed step size: 0.0000046437 New energy: -10089.8745336607 LBFGS step = 0.000004644 Function value and RMS = -10089.8745336607 0.0000036210 after 8691 LBFGS steps Proposed step size: 0.0000105426 New energy: -10089.8745336514 LBFGS step = 0.000010543 Function value and RMS = -10089.8745336514 0.0000056374 after 8692 LBFGS steps Proposed step size: 0.0000011042 New energy: -10089.8745336719 LBFGS step = 0.000001104 Function value and RMS = -10089.8745336719 0.0000022475 after 8693 LBFGS steps Proposed step size: 0.0000014708 New energy: -10089.8745336849 LBFGS step = 0.000001471 Function value and RMS = -10089.8745336849 0.0000023180 after 8694 LBFGS steps Proposed step size: 0.0000027561 New energy: -10089.8745336691 LBFGS step = 0.000002756 Function value and RMS = -10089.8745336691 0.0000028332 after 8695 LBFGS steps Proposed step size: 0.0000055799 New energy: -10089.8745336365 LBFGS step = 0.000005580 Function value and RMS = -10089.8745336365 0.0000049912 after 8696 LBFGS steps Proposed step size: 0.0000056496 New energy: -10089.8745336281 LBFGS step = 0.000005650 Function value and RMS = -10089.8745336281 0.0000026163 after 8697 LBFGS steps Proposed step size: 0.0000017524 New energy: -10089.8745336393 LBFGS step = 0.000001752 Function value and RMS = -10089.8745336393 0.0000021028 after 8698 LBFGS steps Proposed step size: 0.0000031733 New energy: -10089.8745336495 LBFGS step = 0.000003173 Function value and RMS = -10089.8745336495 0.0000033573 after 8699 LBFGS steps Proposed step size: 0.0000039610 New energy: -10089.8745336989 LBFGS step = 0.000003961 Function value and RMS = -10089.8745336989 0.0000042658 after 8700 LBFGS steps Proposed step size: 0.0000018460 New energy: -10089.8745336942 LBFGS step = 0.000001846 Function value and RMS = -10089.8745336942 0.0000028555 after 8701 LBFGS steps Proposed step size: 0.0000050066 New energy: -10089.8745336998 LBFGS step = 0.000005007 Function value and RMS = -10089.8745336998 0.0000023877 after 8702 LBFGS steps Proposed step size: 0.0000026028 New energy: -10089.8745337622 LBFGS step = 0.000002603 Function value and RMS = -10089.8745337622 0.0000031147 after 8703 LBFGS steps Proposed step size: 0.0000035214 New energy: -10089.8745337622 LBFGS step = 0.000003521 Function value and RMS = -10089.8745337622 0.0000028562 after 8704 LBFGS steps Proposed step size: 0.0000071720 New energy: -10089.8745336141 LBFGS step = 0.000007172 Function value and RMS = -10089.8745336141 0.0000070579 after 8705 LBFGS steps Proposed step size: 0.0000020370 New energy: -10089.8745336197 LBFGS step = 0.000002037 Function value and RMS = -10089.8745336197 0.0000020132 after 8706 LBFGS steps Proposed step size: 0.0000004454 New energy: -10089.8745336421 LBFGS step = 0.000000445 Function value and RMS = -10089.8745336421 0.0000017614 after 8707 LBFGS steps Proposed step size: 0.0000015775 New energy: -10089.8745336765 LBFGS step = 0.000001577 Function value and RMS = -10089.8745336765 0.0000022987 after 8708 LBFGS steps Proposed step size: 0.0000051367 New energy: -10089.8745336728 LBFGS step = 0.000005137 Function value and RMS = -10089.8745336728 0.0000079287 after 8709 LBFGS steps Proposed step size: 0.0000006001 New energy: -10089.8745336272 LBFGS step = 0.000000600 Function value and RMS = -10089.8745336272 0.0000026923 after 8710 LBFGS steps Proposed step size: 0.0000020433 New energy: -10089.8745336151 LBFGS step = 0.000002043 Function value and RMS = -10089.8745336151 0.0000016991 after 8711 LBFGS steps Proposed step size: 0.0000041811 New energy: -10089.8745336682 LBFGS step = 0.000004181 Function value and RMS = -10089.8745336682 0.0000023572 after 8712 LBFGS steps Proposed step size: 0.0000038169 New energy: -10089.8745336691 LBFGS step = 0.000003817 Function value and RMS = -10089.8745336691 0.0000025949 after 8713 LBFGS steps Proposed step size: 0.0000104159 New energy: -10089.8745337101 LBFGS step = 0.000010416 Function value and RMS = -10089.8745337101 0.0000083959 after 8714 LBFGS steps Proposed step size: 0.0000021959 New energy: -10089.8745336942 LBFGS step = 0.000002196 Function value and RMS = -10089.8745336942 0.0000023261 after 8715 LBFGS steps Proposed step size: 0.0000005160 New energy: -10089.8745336942 LBFGS step = 0.000000516 Function value and RMS = -10089.8745336942 0.0000017061 after 8716 LBFGS steps Proposed step size: 0.0000014574 New energy: -10089.8745337036 LBFGS step = 0.000001457 Function value and RMS = -10089.8745337036 0.0000022347 after 8717 LBFGS steps Proposed step size: 0.0000043475 New energy: -10089.8745336952 LBFGS step = 0.000004348 Function value and RMS = -10089.8745336952 0.0000058406 after 8718 LBFGS steps Proposed step size: 0.0000016857 New energy: -10089.8745337017 LBFGS step = 0.000001686 Function value and RMS = -10089.8745337017 0.0000026175 after 8719 LBFGS steps Proposed step size: 0.0000033070 New energy: -10089.8745336421 LBFGS step = 0.000003307 Function value and RMS = -10089.8745336421 0.0000020001 after 8720 LBFGS steps Proposed step size: 0.0000037667 New energy: -10089.8745337063 LBFGS step = 0.000003767 Function value and RMS = -10089.8745337063 0.0000023737 after 8721 LBFGS steps Proposed step size: 0.0000055826 New energy: -10089.8745337073 LBFGS step = 0.000005583 Function value and RMS = -10089.8745337073 0.0000027524 after 8722 LBFGS steps Proposed step size: 0.0000111842 New energy: -10089.8745336235 LBFGS step = 0.000011184 Function value and RMS = -10089.8745336235 0.0000137506 after 8723 LBFGS steps Proposed step size: 0.0000032529 New energy: -10089.8745336914 LBFGS step = 0.000003253 Function value and RMS = -10089.8745336914 0.0000021894 after 8724 LBFGS steps Proposed step size: 0.0000004726 New energy: -10089.8745336682 LBFGS step = 0.000000473 Function value and RMS = -10089.8745336682 0.0000017484 after 8725 LBFGS steps Proposed step size: 0.0000014576 New energy: -10089.8745336784 LBFGS step = 0.000001458 Function value and RMS = -10089.8745336784 0.0000023512 after 8726 LBFGS steps Proposed step size: 0.0000044284 New energy: -10089.8745336644 LBFGS step = 0.000004428 Function value and RMS = -10089.8745336644 0.0000055454 after 8727 LBFGS steps Proposed step size: 0.0000017709 New energy: -10089.8745336561 LBFGS step = 0.000001771 Function value and RMS = -10089.8745336561 0.0000026226 after 8728 LBFGS steps Proposed step size: 0.0000037192 New energy: -10089.8745336467 LBFGS step = 0.000003719 Function value and RMS = -10089.8745336467 0.0000019460 after 8729 LBFGS steps Proposed step size: 0.0000035715 New energy: -10089.8745336188 LBFGS step = 0.000003571 Function value and RMS = -10089.8745336188 0.0000023601 after 8730 LBFGS steps Proposed step size: 0.0000049000 New energy: -10089.8745336542 LBFGS step = 0.000004900 Function value and RMS = -10089.8745336542 0.0000027411 after 8731 LBFGS steps Proposed step size: 0.0000099048 New energy: -10089.8745336263 LBFGS step = 0.000009905 Function value and RMS = -10089.8745336263 0.0000101958 after 8732 LBFGS steps Proposed step size: 0.0000035920 New energy: -10089.8745336244 LBFGS step = 0.000003592 Function value and RMS = -10089.8745336244 0.0000020627 after 8733 LBFGS steps Proposed step size: 0.0000007642 New energy: -10089.8745335937 LBFGS step = 0.000000764 Function value and RMS = -10089.8745335937 0.0000016822 after 8734 LBFGS steps Proposed step size: 0.0000008208 New energy: -10089.8745336505 LBFGS step = 0.000000821 Function value and RMS = -10089.8745336505 0.0000023591 after 8735 LBFGS steps Proposed step size: 0.0000035197 New energy: -10089.8745337818 LBFGS step = 0.000003520 Function value and RMS = -10089.8745337818 0.0000031352 after 8736 LBFGS steps Proposed step size: 0.0000093752 New energy: -10089.8745336635 LBFGS step = 0.000009375 Function value and RMS = -10089.8745336635 0.0000053686 after 8737 LBFGS steps Proposed step size: 0.0000012285 New energy: -10089.8745336570 LBFGS step = 0.000001229 Function value and RMS = -10089.8745336570 0.0000019794 after 8738 LBFGS steps Proposed step size: 0.0000016308 New energy: -10089.8745336691 LBFGS step = 0.000001631 Function value and RMS = -10089.8745336691 0.0000020916 after 8739 LBFGS steps Proposed step size: 0.0000027430 New energy: -10089.8745336933 LBFGS step = 0.000002743 Function value and RMS = -10089.8745336933 0.0000025399 after 8740 LBFGS steps Proposed step size: 0.0000046197 New energy: -10089.8745336616 LBFGS step = 0.000004620 Function value and RMS = -10089.8745336616 0.0000057500 after 8741 LBFGS steps Proposed step size: 0.0000031150 New energy: -10089.8745336682 LBFGS step = 0.000003115 Function value and RMS = -10089.8745336682 0.0000024415 after 8742 LBFGS steps Proposed step size: 0.0000010848 New energy: -10089.8745337306 LBFGS step = 0.000001085 Function value and RMS = -10089.8745337306 0.0000018520 after 8743 LBFGS steps Proposed step size: 0.0000017984 New energy: -10089.8745336747 LBFGS step = 0.000001798 Function value and RMS = -10089.8745336747 0.0000023591 after 8744 LBFGS steps Proposed step size: 0.0000038682 New energy: -10089.8745336588 LBFGS step = 0.000003868 Function value and RMS = -10089.8745336588 0.0000035369 after 8745 LBFGS steps Proposed step size: 0.0000046896 New energy: -10089.8745336067 LBFGS step = 0.000004690 Function value and RMS = -10089.8745336067 0.0000025335 after 8746 LBFGS steps Proposed step size: 0.0000022345 New energy: -10089.8745335964 LBFGS step = 0.000002235 Function value and RMS = -10089.8745335964 0.0000018758 after 8747 LBFGS steps Proposed step size: 0.0000036116 New energy: -10089.8745336616 LBFGS step = 0.000003612 Function value and RMS = -10089.8745336616 0.0000026509 after 8748 LBFGS steps Proposed step size: 0.0000016109 New energy: -10089.8745336011 LBFGS step = 0.000001611 Function value and RMS = -10089.8745336011 0.0000030995 after 8749 LBFGS steps Proposed step size: 0.0000019097 New energy: -10089.8745336467 LBFGS step = 0.000001910 Function value and RMS = -10089.8745336467 0.0000024828 after 8750 LBFGS steps Proposed step size: 0.0000052236 New energy: -10089.8745336439 LBFGS step = 0.000005224 Function value and RMS = -10089.8745336439 0.0000050327 after 8751 LBFGS steps Proposed step size: 0.0000008885 New energy: -10089.8745336533 LBFGS step = 0.000000889 Function value and RMS = -10089.8745336533 0.0000021646 after 8752 LBFGS steps Proposed step size: 0.0000002751 New energy: -10089.8745336300 LBFGS step = 0.000000275 Function value and RMS = -10089.8745336300 0.0000018611 after 8753 LBFGS steps Proposed step size: 0.0000036059 New energy: -10089.8745336877 LBFGS step = 0.000003606 Function value and RMS = -10089.8745336877 0.0000020189 after 8754 LBFGS steps Proposed step size: 0.0000035861 New energy: -10089.8745336924 LBFGS step = 0.000003586 Function value and RMS = -10089.8745336924 0.0000044636 after 8755 LBFGS steps Proposed step size: 0.0000018757 New energy: -10089.8745336626 LBFGS step = 0.000001876 Function value and RMS = -10089.8745336626 0.0000022919 after 8756 LBFGS steps Proposed step size: 0.0000027665 New energy: -10089.8745336868 LBFGS step = 0.000002767 Function value and RMS = -10089.8745336868 0.0000016515 after 8757 LBFGS steps Proposed step size: 0.0000022848 New energy: -10089.8745336942 LBFGS step = 0.000002285 Function value and RMS = -10089.8745336942 0.0000019362 after 8758 LBFGS steps Proposed step size: 0.0000034368 New energy: -10089.8745336793 LBFGS step = 0.000003437 Function value and RMS = -10089.8745336793 0.0000023369 after 8759 LBFGS steps Proposed step size: 0.0000071196 New energy: -10089.8745336235 LBFGS step = 0.000007120 Function value and RMS = -10089.8745336235 0.0000067570 after 8760 LBFGS steps Proposed step size: 0.0000018761 New energy: -10089.8745337054 LBFGS step = 0.000001876 Function value and RMS = -10089.8745337054 0.0000016913 after 8761 LBFGS steps Proposed step size: 0.0000003785 New energy: -10089.8745336700 LBFGS step = 0.000000378 Function value and RMS = -10089.8745336700 0.0000014902 after 8762 LBFGS steps Proposed step size: 0.0000011765 New energy: -10089.8745336905 LBFGS step = 0.000001176 Function value and RMS = -10089.8745336905 0.0000020121 after 8763 LBFGS steps Proposed step size: 0.0000033212 New energy: -10089.8745336365 LBFGS step = 0.000003321 Function value and RMS = -10089.8745336365 0.0000040625 after 8764 LBFGS steps Proposed step size: 0.0000035344 New energy: -10089.8745336421 LBFGS step = 0.000003534 Function value and RMS = -10089.8745336421 0.0000021666 after 8765 LBFGS steps Proposed step size: 0.0000033341 New energy: -10089.8745336654 LBFGS step = 0.000003334 Function value and RMS = -10089.8745336654 0.0000016902 after 8766 LBFGS steps Proposed step size: 0.0000037813 New energy: -10089.8745336393 LBFGS step = 0.000003781 Function value and RMS = -10089.8745336393 0.0000022556 after 8767 LBFGS steps Proposed step size: 0.0000047951 New energy: -10089.8745336980 LBFGS step = 0.000004795 Function value and RMS = -10089.8745336980 0.0000040127 after 8768 LBFGS steps Proposed step size: 0.0000008130 New energy: -10089.8745336309 LBFGS step = 0.000000813 Function value and RMS = -10089.8745336309 0.0000021623 after 8769 LBFGS steps Proposed step size: 0.0000006372 New energy: -10089.8745336607 LBFGS step = 0.000000637 Function value and RMS = -10089.8745336607 0.0000017837 after 8770 LBFGS steps Proposed step size: 0.0000012075 New energy: -10089.8745336439 LBFGS step = 0.000001208 Function value and RMS = -10089.8745336439 0.0000020272 after 8771 LBFGS steps Proposed step size: 0.0000044099 New energy: -10089.8745336551 LBFGS step = 0.000004410 Function value and RMS = -10089.8745336551 0.0000040698 after 8772 LBFGS steps Proposed step size: 0.0000039783 New energy: -10089.8745335927 LBFGS step = 0.000003978 Function value and RMS = -10089.8745335927 0.0000021759 after 8773 LBFGS steps Proposed step size: 0.0000017653 New energy: -10089.8745336877 LBFGS step = 0.000001765 Function value and RMS = -10089.8745336877 0.0000016761 after 8774 LBFGS steps Proposed step size: 0.0000038497 New energy: -10089.8745336616 LBFGS step = 0.000003850 Function value and RMS = -10089.8745336616 0.0000022228 after 8775 LBFGS steps Proposed step size: 0.0000039270 New energy: -10089.8745336318 LBFGS step = 0.000003927 Function value and RMS = -10089.8745336318 0.0000039963 after 8776 LBFGS steps Proposed step size: 0.0000007717 New energy: -10089.8745336318 LBFGS step = 0.000000772 Function value and RMS = -10089.8745336318 0.0000022501 after 8777 LBFGS steps Proposed step size: 0.0000017860 New energy: -10089.8745336272 LBFGS step = 0.000001786 Function value and RMS = -10089.8745336272 0.0000016706 after 8778 LBFGS steps Proposed step size: 0.0000015154 New energy: -10089.8745336188 LBFGS step = 0.000001515 Function value and RMS = -10089.8745336188 0.0000018613 after 8779 LBFGS steps Proposed step size: 0.0000050924 New energy: -10089.8745336514 LBFGS step = 0.000005092 Function value and RMS = -10089.8745336514 0.0000037377 after 8780 LBFGS steps Proposed step size: 0.0000045164 New energy: -10089.8745336570 LBFGS step = 0.000004516 Function value and RMS = -10089.8745336570 0.0000023365 after 8781 LBFGS steps Proposed step size: 0.0000001917 New energy: -10089.8745336374 LBFGS step = 0.000000192 Function value and RMS = -10089.8745336374 0.0000015069 after 8782 LBFGS steps Proposed step size: 0.0000013268 New energy: -10089.8745336290 LBFGS step = 0.000001327 Function value and RMS = -10089.8745336290 0.0000017717 after 8783 LBFGS steps Proposed step size: 0.0000024355 New energy: -10089.8745336309 LBFGS step = 0.000002436 Function value and RMS = -10089.8745336309 0.0000032755 after 8784 LBFGS steps Proposed step size: 0.0000022532 New energy: -10089.8745335937 LBFGS step = 0.000002253 Function value and RMS = -10089.8745335937 0.0000022561 after 8785 LBFGS steps Proposed step size: 0.0000044380 New energy: -10089.8745336775 LBFGS step = 0.000004438 Function value and RMS = -10089.8745336775 0.0000016255 after 8786 LBFGS steps Proposed step size: 0.0000026237 New energy: -10089.8745336877 LBFGS step = 0.000002624 Function value and RMS = -10089.8745336877 0.0000025577 after 8787 LBFGS steps Proposed step size: 0.0000019141 New energy: -10089.8745336868 LBFGS step = 0.000001914 Function value and RMS = -10089.8745336868 0.0000020033 after 8788 LBFGS steps Proposed step size: 0.0000026879 New energy: -10089.8745336439 LBFGS step = 0.000002688 Function value and RMS = -10089.8745336439 0.0000018209 after 8789 LBFGS steps Proposed step size: 0.0000019414 New energy: -10089.8745336765 LBFGS step = 0.000001941 Function value and RMS = -10089.8745336765 0.0000039879 after 8790 LBFGS steps Proposed step size: 0.0000009703 New energy: -10089.8745336998 LBFGS step = 0.000000970 Function value and RMS = -10089.8745336998 0.0000019346 after 8791 LBFGS steps Proposed step size: 0.0000010480 New energy: -10089.8745336225 LBFGS step = 0.000001048 Function value and RMS = -10089.8745336225 0.0000016114 after 8792 LBFGS steps Proposed step size: 0.0000020921 New energy: -10089.8745335760 LBFGS step = 0.000002092 Function value and RMS = -10089.8745335760 0.0000019508 after 8793 LBFGS steps Proposed step size: 0.0000032670 New energy: -10089.8745337585 LBFGS step = 0.000003267 Function value and RMS = -10089.8745337585 0.0000031116 after 8794 LBFGS steps Proposed step size: 0.0000032147 New energy: -10089.8745336225 LBFGS step = 0.000003215 Function value and RMS = -10089.8745336225 0.0000017638 after 8795 LBFGS steps Proposed step size: 0.0000013938 New energy: -10089.8745336486 LBFGS step = 0.000001394 Function value and RMS = -10089.8745336486 0.0000014388 after 8796 LBFGS steps Proposed step size: 0.0000030232 New energy: -10089.8745336542 LBFGS step = 0.000003023 Function value and RMS = -10089.8745336542 0.0000028694 after 8797 LBFGS steps Proposed step size: 0.0000017107 New energy: -10089.8745336486 LBFGS step = 0.000001711 Function value and RMS = -10089.8745336486 0.0000022419 after 8798 LBFGS steps Proposed step size: 0.0000010318 New energy: -10089.8745336477 LBFGS step = 0.000001032 Function value and RMS = -10089.8745336477 0.0000017724 after 8799 LBFGS steps Proposed step size: 0.0000037555 New energy: -10089.8745336691 LBFGS step = 0.000003756 Function value and RMS = -10089.8745336691 0.0000021099 after 8800 LBFGS steps Proposed step size: 0.0000031644 New energy: -10089.8745336523 LBFGS step = 0.000003164 Function value and RMS = -10089.8745336523 0.0000029941 after 8801 LBFGS steps Proposed step size: 0.0000013406 New energy: -10089.8745336933 LBFGS step = 0.000001341 Function value and RMS = -10089.8745336933 0.0000020394 after 8802 LBFGS steps Proposed step size: 0.0000037713 New energy: -10089.8745336216 LBFGS step = 0.000003771 Function value and RMS = -10089.8745336216 0.0000017021 after 8803 LBFGS steps Proposed step size: 0.0000017576 New energy: -10089.8745335992 LBFGS step = 0.000001758 Function value and RMS = -10089.8745335992 0.0000020247 after 8804 LBFGS steps Proposed step size: 0.0000031686 New energy: -10089.8745336439 LBFGS step = 0.000003169 Function value and RMS = -10089.8745336439 0.0000018642 after 8805 LBFGS steps Proposed step size: 0.0000053807 New energy: -10089.8745336151 LBFGS step = 0.000005381 Function value and RMS = -10089.8745336151 0.0000046790 after 8806 LBFGS steps Proposed step size: 0.0000021159 New energy: -10089.8745336374 LBFGS step = 0.000002116 Function value and RMS = -10089.8745336374 0.0000016495 after 8807 LBFGS steps Proposed step size: 0.0000005192 New energy: -10089.8745336588 LBFGS step = 0.000000519 Function value and RMS = -10089.8745336588 0.0000013121 after 8808 LBFGS steps Proposed step size: 0.0000013453 New energy: -10089.8745336691 LBFGS step = 0.000001345 Function value and RMS = -10089.8745336691 0.0000016358 after 8809 LBFGS steps Proposed step size: 0.0000042703 New energy: -10089.8745336179 LBFGS step = 0.000004270 Function value and RMS = -10089.8745336179 0.0000046981 after 8810 LBFGS steps Proposed step size: 0.0000008714 New energy: -10089.8745336495 LBFGS step = 0.000000871 Function value and RMS = -10089.8745336495 0.0000018141 after 8811 LBFGS steps Proposed step size: 0.0000014851 New energy: -10089.8745336756 LBFGS step = 0.000001485 Function value and RMS = -10089.8745336756 0.0000012792 after 8812 LBFGS steps Proposed step size: 0.0000020341 New energy: -10089.8745337073 LBFGS step = 0.000002034 Function value and RMS = -10089.8745337073 0.0000015834 after 8813 LBFGS steps Proposed step size: 0.0000029772 New energy: -10089.8745336570 LBFGS step = 0.000002977 Function value and RMS = -10089.8745336570 0.0000018272 after 8814 LBFGS steps Proposed step size: 0.0000074688 New energy: -10089.8745336253 LBFGS step = 0.000007469 Function value and RMS = -10089.8745336253 0.0000084657 after 8815 LBFGS steps Proposed step size: 0.0000015735 New energy: -10089.8745336588 LBFGS step = 0.000001573 Function value and RMS = -10089.8745336588 0.0000015706 after 8816 LBFGS steps Proposed step size: 0.0000002363 New energy: -10089.8745336644 LBFGS step = 0.000000236 Function value and RMS = -10089.8745336644 0.0000011932 after 8817 LBFGS steps Proposed step size: 0.0000011637 New energy: -10089.8745336412 LBFGS step = 0.000001164 Function value and RMS = -10089.8745336412 0.0000014567 after 8818 LBFGS steps Proposed step size: 0.0000023949 New energy: -10089.8745336654 LBFGS step = 0.000002395 Function value and RMS = -10089.8745336654 0.0000020430 after 8819 LBFGS steps Proposed step size: 0.0000058518 New energy: -10089.8745336588 LBFGS step = 0.000005852 Function value and RMS = -10089.8745336588 0.0000039053 after 8820 LBFGS steps Proposed step size: 0.0000001676 New energy: -10089.8745336616 LBFGS step = 0.000000168 Function value and RMS = -10089.8745336616 0.0000013607 after 8821 LBFGS steps Proposed step size: 0.0000005541 New energy: -10089.8745336952 LBFGS step = 0.000000554 Function value and RMS = -10089.8745336952 0.0000013965 after 8822 LBFGS steps Proposed step size: 0.0000015319 New energy: -10089.8745336290 LBFGS step = 0.000001532 Function value and RMS = -10089.8745336290 0.0000018107 after 8823 LBFGS steps Proposed step size: 0.0000033719 New energy: -10089.8745336607 LBFGS step = 0.000003372 Function value and RMS = -10089.8745336607 0.0000039778 after 8824 LBFGS steps Proposed step size: 0.0000021062 New energy: -10089.8745336430 LBFGS step = 0.000002106 Function value and RMS = -10089.8745336430 0.0000018323 after 8825 LBFGS steps Proposed step size: 0.0000012326 New energy: -10089.8745336458 LBFGS step = 0.000001233 Function value and RMS = -10089.8745336458 0.0000013833 after 8826 LBFGS steps Proposed step size: 0.0000017386 New energy: -10089.8745336691 LBFGS step = 0.000001739 Function value and RMS = -10089.8745336691 0.0000017466 after 8827 LBFGS steps Proposed step size: 0.0000027639 New energy: -10089.8745336421 LBFGS step = 0.000002764 Function value and RMS = -10089.8745336421 0.0000028586 after 8828 LBFGS steps Proposed step size: 0.0000023993 New energy: -10089.8745337017 LBFGS step = 0.000002399 Function value and RMS = -10089.8745337017 0.0000018694 after 8829 LBFGS steps Proposed step size: 0.0000017392 New energy: -10089.8745336384 LBFGS step = 0.000001739 Function value and RMS = -10089.8745336384 0.0000014375 after 8830 LBFGS steps Proposed step size: 0.0000022006 New energy: -10089.8745336793 LBFGS step = 0.000002201 Function value and RMS = -10089.8745336793 0.0000023996 after 8831 LBFGS steps Proposed step size: 0.0000015241 New energy: -10089.8745336244 LBFGS step = 0.000001524 Function value and RMS = -10089.8745336244 0.0000019157 after 8832 LBFGS steps Proposed step size: 0.0000015033 New energy: -10089.8745336728 LBFGS step = 0.000001503 Function value and RMS = -10089.8745336728 0.0000016574 after 8833 LBFGS steps Proposed step size: 0.0000031810 New energy: -10089.8745336877 LBFGS step = 0.000003181 Function value and RMS = -10089.8745336877 0.0000027572 after 8834 LBFGS steps Proposed step size: 0.0000020105 New energy: -10089.8745336840 LBFGS step = 0.000002010 Function value and RMS = -10089.8745336840 0.0000019465 after 8835 LBFGS steps Proposed step size: 0.0000003273 New energy: -10089.8745336439 LBFGS step = 0.000000327 Function value and RMS = -10089.8745336439 0.0000015819 after 8836 LBFGS steps Proposed step size: 0.0000024015 New energy: -10089.8745336272 LBFGS step = 0.000002401 Function value and RMS = -10089.8745336272 0.0000019089 after 8837 LBFGS steps Proposed step size: 0.0000025737 New energy: -10089.8745336169 LBFGS step = 0.000002574 Function value and RMS = -10089.8745336169 0.0000033761 after 8838 LBFGS steps Proposed step size: 0.0000001619 New energy: -10089.8745336570 LBFGS step = 0.000000162 Function value and RMS = -10089.8745336570 0.0000017355 after 8839 LBFGS steps Proposed step size: 0.0000012385 New energy: -10089.8745336374 LBFGS step = 0.000001239 Function value and RMS = -10089.8745336374 0.0000013580 after 8840 LBFGS steps Proposed step size: 0.0000019222 New energy: -10089.8745336467 LBFGS step = 0.000001922 Function value and RMS = -10089.8745336467 0.0000018690 after 8841 LBFGS steps Proposed step size: 0.0000029360 New energy: -10089.8745336803 LBFGS step = 0.000002936 Function value and RMS = -10089.8745336803 0.0000020003 after 8842 LBFGS steps Proposed step size: 0.0000069834 New energy: -10089.8745336542 LBFGS step = 0.000006983 Function value and RMS = -10089.8745336542 0.0000101819 after 8843 LBFGS steps Proposed step size: 0.0000015290 New energy: -10089.8745336598 LBFGS step = 0.000001529 Function value and RMS = -10089.8745336598 0.0000017969 after 8844 LBFGS steps Proposed step size: 0.0000001161 New energy: -10089.8745336831 LBFGS step = 0.000000116 Function value and RMS = -10089.8745336831 0.0000012534 after 8845 LBFGS steps Proposed step size: 0.0000012865 New energy: -10089.8745336849 LBFGS step = 0.000001286 Function value and RMS = -10089.8745336849 0.0000014466 after 8846 LBFGS steps Proposed step size: 0.0000019036 New energy: -10089.8745336523 LBFGS step = 0.000001904 Function value and RMS = -10089.8745336523 0.0000019167 after 8847 LBFGS steps Proposed step size: 0.0000041036 New energy: -10089.8745336328 LBFGS step = 0.000004104 Function value and RMS = -10089.8745336328 0.0000020887 after 8848 LBFGS steps Proposed step size: 0.0000010282 New energy: -10089.8745336309 LBFGS step = 0.000001028 Function value and RMS = -10089.8745336309 0.0000016947 after 8849 LBFGS steps Proposed step size: 0.0000006916 New energy: -10089.8745336169 LBFGS step = 0.000000692 Function value and RMS = -10089.8745336169 0.0000016220 after 8850 LBFGS steps Proposed step size: 0.0000013264 New energy: -10089.8745336710 LBFGS step = 0.000001326 Function value and RMS = -10089.8745336710 0.0000019649 after 8851 LBFGS steps Proposed step size: 0.0000028918 New energy: -10089.8745337548 LBFGS step = 0.000002892 Function value and RMS = -10089.8745337548 0.0000026182 after 8852 LBFGS steps Proposed step size: 0.0000007526 New energy: -10089.8745336840 LBFGS step = 0.000000753 Function value and RMS = -10089.8745336840 0.0000014152 after 8853 LBFGS steps Proposed step size: 0.0000012487 New energy: -10089.8745336439 LBFGS step = 0.000001249 Function value and RMS = -10089.8745336439 0.0000013809 after 8854 LBFGS steps Proposed step size: 0.0000014767 New energy: -10089.8745336784 LBFGS step = 0.000001477 Function value and RMS = -10089.8745336784 0.0000016143 after 8855 LBFGS steps Proposed step size: 0.0000040071 New energy: -10089.8745336719 LBFGS step = 0.000004007 Function value and RMS = -10089.8745336719 0.0000039806 after 8856 LBFGS steps Proposed step size: 0.0000002768 New energy: -10089.8745336207 LBFGS step = 0.000000277 Function value and RMS = -10089.8745336207 0.0000013596 after 8857 LBFGS steps Proposed step size: 0.0000001213 New energy: -10089.8745336477 LBFGS step = 0.000000121 Function value and RMS = -10089.8745336477 0.0000012463 after 8858 LBFGS steps Proposed step size: 0.0000008816 New energy: -10089.8745336412 LBFGS step = 0.000000882 Function value and RMS = -10089.8745336412 0.0000015888 after 8859 LBFGS steps Proposed step size: 0.0000025582 New energy: -10089.8745336235 LBFGS step = 0.000002558 Function value and RMS = -10089.8745336235 0.0000035145 after 8860 LBFGS steps Proposed step size: 0.0000014829 New energy: -10089.8745336132 LBFGS step = 0.000001483 Function value and RMS = -10089.8745336132 0.0000017237 after 8861 LBFGS steps Proposed step size: 0.0000016343 New energy: -10089.8745335769 LBFGS step = 0.000001634 Function value and RMS = -10089.8745335769 0.0000013200 after 8862 LBFGS steps Proposed step size: 0.0000018299 New energy: -10089.8745336402 LBFGS step = 0.000001830 Function value and RMS = -10089.8745336402 0.0000015619 after 8863 LBFGS steps Proposed step size: 0.0000027189 New energy: -10089.8745336458 LBFGS step = 0.000002719 Function value and RMS = -10089.8745336458 0.0000025088 after 8864 LBFGS steps Proposed step size: 0.0000026234 New energy: -10089.8745337008 LBFGS step = 0.000002623 Function value and RMS = -10089.8745337008 0.0000016726 after 8865 LBFGS steps Proposed step size: 0.0000004266 New energy: -10089.8745337222 LBFGS step = 0.000000427 Function value and RMS = -10089.8745337222 0.0000012629 after 8866 LBFGS steps Proposed step size: 0.0000009347 New energy: -10089.8745336393 LBFGS step = 0.000000935 Function value and RMS = -10089.8745336393 0.0000021475 after 8867 LBFGS steps Proposed step size: 0.0000014731 New energy: -10089.8745337036 LBFGS step = 0.000001473 Function value and RMS = -10089.8745337036 0.0000022140 after 8868 LBFGS steps Proposed step size: 0.0000015183 New energy: -10089.8745336346 LBFGS step = 0.000001518 Function value and RMS = -10089.8745336346 0.0000018043 after 8869 LBFGS steps Proposed step size: 0.0000053659 New energy: -10089.8745336551 LBFGS step = 0.000005366 Function value and RMS = -10089.8745336551 0.0000030438 after 8870 LBFGS steps Proposed step size: 0.0000020235 New energy: -10089.8745336877 LBFGS step = 0.000002024 Function value and RMS = -10089.8745336877 0.0000022673 after 8871 LBFGS steps Proposed step size: 0.0000003568 New energy: -10089.8745336402 LBFGS step = 0.000000357 Function value and RMS = -10089.8745336402 0.0000015669 after 8872 LBFGS steps Proposed step size: 0.0000010282 New energy: -10089.8745336290 LBFGS step = 0.000001028 Function value and RMS = -10089.8745336290 0.0000013143 after 8873 LBFGS steps Proposed step size: 0.0000019436 New energy: -10089.8745336831 LBFGS step = 0.000001944 Function value and RMS = -10089.8745336831 0.0000017183 after 8874 LBFGS steps Proposed step size: 0.0000057599 New energy: -10089.8745336700 LBFGS step = 0.000005760 Function value and RMS = -10089.8745336700 0.0000033078 after 8875 LBFGS steps Proposed step size: 0.0000020293 New energy: -10089.8745336384 LBFGS step = 0.000002029 Function value and RMS = -10089.8745336384 0.0000015200 after 8876 LBFGS steps Proposed step size: 0.0000008652 New energy: -10089.8745336989 LBFGS step = 0.000000865 Function value and RMS = -10089.8745336989 0.0000015046 after 8877 LBFGS steps Proposed step size: 0.0000018477 New energy: -10089.8745336942 LBFGS step = 0.000001848 Function value and RMS = -10089.8745336942 0.0000019286 after 8878 LBFGS steps Proposed step size: 0.0000043520 New energy: -10089.8745336533 LBFGS step = 0.000004352 Function value and RMS = -10089.8745336533 0.0000042275 after 8879 LBFGS steps Proposed step size: 0.0000001522 New energy: -10089.8745336393 LBFGS step = 0.000000152 Function value and RMS = -10089.8745336393 0.0000016234 after 8880 LBFGS steps Proposed step size: 0.0000009179 New energy: -10089.8745336253 LBFGS step = 0.000000918 Function value and RMS = -10089.8745336253 0.0000013058 after 8881 LBFGS steps Proposed step size: 0.0000019275 New energy: -10089.8745336151 LBFGS step = 0.000001928 Function value and RMS = -10089.8745336151 0.0000016492 after 8882 LBFGS steps Proposed step size: 0.0000033183 New energy: -10089.8745336384 LBFGS step = 0.000003318 Function value and RMS = -10089.8745336384 0.0000022897 after 8883 LBFGS steps Proposed step size: 0.0000071172 New energy: -10089.8745337324 LBFGS step = 0.000007117 Function value and RMS = -10089.8745337324 0.0000035207 after 8884 LBFGS steps Proposed step size: 0.0000007247 New energy: -10089.8745336123 LBFGS step = 0.000000725 Function value and RMS = -10089.8745336123 0.0000013320 after 8885 LBFGS steps Proposed step size: 0.0000002206 New energy: -10089.8745336831 LBFGS step = 0.000000221 Function value and RMS = -10089.8745336831 0.0000013991 after 8886 LBFGS steps Proposed step size: 0.0000012523 New energy: -10089.8745336393 LBFGS step = 0.000001252 Function value and RMS = -10089.8745336393 0.0000017472 after 8887 LBFGS steps Proposed step size: 0.0000036026 New energy: -10089.8745336626 LBFGS step = 0.000003603 Function value and RMS = -10089.8745336626 0.0000044780 after 8888 LBFGS steps Proposed step size: 0.0000015630 New energy: -10089.8745336421 LBFGS step = 0.000001563 Function value and RMS = -10089.8745336421 0.0000015438 after 8889 LBFGS steps Proposed step size: 0.0000013830 New energy: -10089.8745336505 LBFGS step = 0.000001383 Function value and RMS = -10089.8745336505 0.0000011804 after 8890 LBFGS steps Proposed step size: 0.0000022278 New energy: -10089.8745336477 LBFGS step = 0.000002228 Function value and RMS = -10089.8745336477 0.0000015222 after 8891 LBFGS steps Proposed step size: 0.0000028540 New energy: -10089.8745336682 LBFGS step = 0.000002854 Function value and RMS = -10089.8745336682 0.0000018186 after 8892 LBFGS steps Proposed step size: 0.0000060812 New energy: -10089.8745336700 LBFGS step = 0.000006081 Function value and RMS = -10089.8745336700 0.0000061329 after 8893 LBFGS steps Proposed step size: 0.0000005757 New energy: -10089.8745336318 LBFGS step = 0.000000576 Function value and RMS = -10089.8745336318 0.0000015936 after 8894 LBFGS steps Proposed step size: 0.0000003167 New energy: -10089.8745336328 LBFGS step = 0.000000317 Function value and RMS = -10089.8745336328 0.0000011538 after 8895 LBFGS steps Proposed step size: 0.0000009519 New energy: -10089.8745336672 LBFGS step = 0.000000952 Function value and RMS = -10089.8745336672 0.0000015705 after 8896 LBFGS steps Proposed step size: 0.0000024918 New energy: -10089.8745336868 LBFGS step = 0.000002492 Function value and RMS = -10089.8745336868 0.0000018576 after 8897 LBFGS steps Proposed step size: 0.0000073028 New energy: -10089.8745336607 LBFGS step = 0.000007303 Function value and RMS = -10089.8745336607 0.0000064119 after 8898 LBFGS steps Proposed step size: 0.0000003899 New energy: -10089.8745336309 LBFGS step = 0.000000390 Function value and RMS = -10089.8745336309 0.0000014729 after 8899 LBFGS steps Proposed step size: 0.0000006608 New energy: -10089.8745336905 LBFGS step = 0.000000661 Function value and RMS = -10089.8745336905 0.0000011738 after 8900 LBFGS steps Proposed step size: 0.0000025458 New energy: -10089.8745336495 LBFGS step = 0.000002546 Function value and RMS = -10089.8745336495 0.0000016676 after 8901 LBFGS steps Proposed step size: 0.0000030311 New energy: -10089.8745336514 LBFGS step = 0.000003031 Function value and RMS = -10089.8745336514 0.0000021376 after 8902 LBFGS steps Proposed step size: 0.0000067487 New energy: -10089.8745336980 LBFGS step = 0.000006749 Function value and RMS = -10089.8745336980 0.0000040647 after 8903 LBFGS steps Proposed step size: 0.0000005575 New energy: -10089.8745336421 LBFGS step = 0.000000558 Function value and RMS = -10089.8745336421 0.0000014153 after 8904 LBFGS steps Proposed step size: 0.0000002371 New energy: -10089.8745336346 LBFGS step = 0.000000237 Function value and RMS = -10089.8745336346 0.0000014342 after 8905 LBFGS steps Proposed step size: 0.0000013147 New energy: -10089.8745336831 LBFGS step = 0.000001315 Function value and RMS = -10089.8745336831 0.0000018555 after 8906 LBFGS steps Proposed step size: 0.0000038169 New energy: -10089.8745336961 LBFGS step = 0.000003817 Function value and RMS = -10089.8745336961 0.0000030331 after 8907 LBFGS steps Proposed step size: 0.0000052255 New energy: -10089.8745336886 LBFGS step = 0.000005225 Function value and RMS = -10089.8745336886 0.0000018553 after 8908 LBFGS steps Proposed step size: 0.0000020914 New energy: -10089.8745336523 LBFGS step = 0.000002091 Function value and RMS = -10089.8745336523 0.0000013457 after 8909 LBFGS steps Proposed step size: 0.0000034272 New energy: -10089.8745336868 LBFGS step = 0.000003427 Function value and RMS = -10089.8745336868 0.0000020939 after 8910 LBFGS steps Proposed step size: 0.0000025261 New energy: -10089.8745336933 LBFGS step = 0.000002526 Function value and RMS = -10089.8745336933 0.0000026107 after 8911 LBFGS steps Proposed step size: 0.0000011590 New energy: -10089.8745336393 LBFGS step = 0.000001159 Function value and RMS = -10089.8745336393 0.0000019217 after 8912 LBFGS steps Proposed step size: 0.0000030193 New energy: -10089.8745336691 LBFGS step = 0.000003019 Function value and RMS = -10089.8745336691 0.0000021230 after 8913 LBFGS steps Proposed step size: 0.0000015517 New energy: -10089.8745337240 LBFGS step = 0.000001552 Function value and RMS = -10089.8745337240 0.0000021971 after 8914 LBFGS steps Proposed step size: 0.0000007590 New energy: -10089.8745336784 LBFGS step = 0.000000759 Function value and RMS = -10089.8745336784 0.0000017795 after 8915 LBFGS steps Proposed step size: 0.0000053494 New energy: -10089.8745336141 LBFGS step = 0.000005349 Function value and RMS = -10089.8745336141 0.0000021446 after 8916 LBFGS steps Proposed step size: 0.0000026925 New energy: -10089.8745336263 LBFGS step = 0.000002692 Function value and RMS = -10089.8745336263 0.0000029803 after 8917 LBFGS steps Proposed step size: 0.0000001057 New energy: -10089.8745336682 LBFGS step = 0.000000106 Function value and RMS = -10089.8745336682 0.0000017269 after 8918 LBFGS steps Proposed step size: 0.0000011835 New energy: -10089.8745336598 LBFGS step = 0.000001184 Function value and RMS = -10089.8745336598 0.0000012383 after 8919 LBFGS steps Proposed step size: 0.0000019272 New energy: -10089.8745336561 LBFGS step = 0.000001927 Function value and RMS = -10089.8745336561 0.0000016125 after 8920 LBFGS steps Proposed step size: 0.0000033930 New energy: -10089.8745336458 LBFGS step = 0.000003393 Function value and RMS = -10089.8745336458 0.0000018240 after 8921 LBFGS steps Proposed step size: 0.0000086031 New energy: -10089.8745336439 LBFGS step = 0.000008603 Function value and RMS = -10089.8745336439 0.0000110045 after 8922 LBFGS steps Proposed step size: 0.0000023707 New energy: -10089.8745336542 LBFGS step = 0.000002371 Function value and RMS = -10089.8745336542 0.0000015243 after 8923 LBFGS steps Proposed step size: 0.0000001751 New energy: -10089.8745336961 LBFGS step = 0.000000175 Function value and RMS = -10089.8745336961 0.0000011809 after 8924 LBFGS steps Proposed step size: 0.0000021712 New energy: -10089.8745336793 LBFGS step = 0.000002171 Function value and RMS = -10089.8745336793 0.0000014413 after 8925 LBFGS steps Proposed step size: 0.0000029250 New energy: -10089.8745336244 LBFGS step = 0.000002925 Function value and RMS = -10089.8745336244 0.0000029377 after 8926 LBFGS steps Proposed step size: 0.0000025855 New energy: -10089.8745336430 LBFGS step = 0.000002585 Function value and RMS = -10089.8745336430 0.0000017020 after 8927 LBFGS steps Proposed step size: 0.0000028019 New energy: -10089.8745336514 LBFGS step = 0.000002802 Function value and RMS = -10089.8745336514 0.0000013614 after 8928 LBFGS steps Proposed step size: 0.0000026405 New energy: -10089.8745337017 LBFGS step = 0.000002641 Function value and RMS = -10089.8745337017 0.0000022498 after 8929 LBFGS steps Proposed step size: 0.0000023656 New energy: -10089.8745336859 LBFGS step = 0.000002366 Function value and RMS = -10089.8745336859 0.0000017329 after 8930 LBFGS steps Proposed step size: 0.0000019152 New energy: -10089.8745337091 LBFGS step = 0.000001915 Function value and RMS = -10089.8745337091 0.0000014436 after 8931 LBFGS steps Proposed step size: 0.0000029207 New energy: -10089.8745336644 LBFGS step = 0.000002921 Function value and RMS = -10089.8745336644 0.0000030043 after 8932 LBFGS steps Proposed step size: 0.0000014838 New energy: -10089.8745336784 LBFGS step = 0.000001484 Function value and RMS = -10089.8745336784 0.0000015847 after 8933 LBFGS steps Proposed step size: 0.0000008711 New energy: -10089.8745336197 LBFGS step = 0.000000871 Function value and RMS = -10089.8745336197 0.0000014536 after 8934 LBFGS steps Proposed step size: 0.0000032908 New energy: -10089.8745337026 LBFGS step = 0.000003291 Function value and RMS = -10089.8745337026 0.0000017914 after 8935 LBFGS steps Proposed step size: 0.0000043257 New energy: -10089.8745337091 LBFGS step = 0.000004326 Function value and RMS = -10089.8745337091 0.0000040634 after 8936 LBFGS steps Proposed step size: 0.0000005276 New energy: -10089.8745336263 LBFGS step = 0.000000528 Function value and RMS = -10089.8745336263 0.0000017173 after 8937 LBFGS steps Proposed step size: 0.0000013240 New energy: -10089.8745336728 LBFGS step = 0.000001324 Function value and RMS = -10089.8745336728 0.0000012265 after 8938 LBFGS steps Proposed step size: 0.0000023504 New energy: -10089.8745336924 LBFGS step = 0.000002350 Function value and RMS = -10089.8745336924 0.0000016385 after 8939 LBFGS steps Proposed step size: 0.0000033212 New energy: -10089.8745336160 LBFGS step = 0.000003321 Function value and RMS = -10089.8745336160 0.0000018177 after 8940 LBFGS steps Proposed step size: 0.0000086595 New energy: -10089.8745336458 LBFGS step = 0.000008659 Function value and RMS = -10089.8745336458 0.0000082577 after 8941 LBFGS steps Proposed step size: 0.0000013236 New energy: -10089.8745336486 LBFGS step = 0.000001324 Function value and RMS = -10089.8745336486 0.0000016933 after 8942 LBFGS steps Proposed step size: 0.0000001410 New energy: -10089.8745336235 LBFGS step = 0.000000141 Function value and RMS = -10089.8745336235 0.0000012258 after 8943 LBFGS steps Proposed step size: 0.0000022891 New energy: -10089.8745336458 LBFGS step = 0.000002289 Function value and RMS = -10089.8745336458 0.0000016131 after 8944 LBFGS steps Proposed step size: 0.0000034750 New energy: -10089.8745336449 LBFGS step = 0.000003475 Function value and RMS = -10089.8745336449 0.0000019342 after 8945 LBFGS steps Proposed step size: 0.0000106865 New energy: -10089.8745335694 LBFGS step = 0.000010687 Function value and RMS = -10089.8745335694 0.0000069111 after 8946 LBFGS steps Proposed step size: 0.0000022601 New energy: -10089.8745336980 LBFGS step = 0.000002260 Function value and RMS = -10089.8745336980 0.0000013885 after 8947 LBFGS steps Proposed step size: 0.0000000967 New energy: -10089.8745337036 LBFGS step = 0.000000097 Function value and RMS = -10089.8745337036 0.0000012033 after 8948 LBFGS steps Proposed step size: 0.0000020925 New energy: -10089.8745336812 LBFGS step = 0.000002093 Function value and RMS = -10089.8745336812 0.0000015655 after 8949 LBFGS steps Proposed step size: 0.0000040707 New energy: -10089.8745336859 LBFGS step = 0.000004071 Function value and RMS = -10089.8745336859 0.0000042180 after 8950 LBFGS steps Proposed step size: 0.0000014956 New energy: -10089.8745336719 LBFGS step = 0.000001496 Function value and RMS = -10089.8745336719 0.0000016399 after 8951 LBFGS steps Proposed step size: 0.0000015892 New energy: -10089.8745337296 LBFGS step = 0.000001589 Function value and RMS = -10089.8745337296 0.0000011771 after 8952 LBFGS steps Proposed step size: 0.0000021690 New energy: -10089.8745336663 LBFGS step = 0.000002169 Function value and RMS = -10089.8745336663 0.0000014512 after 8953 LBFGS steps Proposed step size: 0.0000031481 New energy: -10089.8745336253 LBFGS step = 0.000003148 Function value and RMS = -10089.8745336253 0.0000017105 after 8954 LBFGS steps Proposed step size: 0.0000071959 New energy: -10089.8745335769 LBFGS step = 0.000007196 Function value and RMS = -10089.8745335769 0.0000064848 after 8955 LBFGS steps Proposed step size: 0.0000013587 New energy: -10089.8745336579 LBFGS step = 0.000001359 Function value and RMS = -10089.8745336579 0.0000014860 after 8956 LBFGS steps Proposed step size: 0.0000002827 New energy: -10089.8745336905 LBFGS step = 0.000000283 Function value and RMS = -10089.8745336905 0.0000011079 after 8957 LBFGS steps Proposed step size: 0.0000010965 New energy: -10089.8745337399 LBFGS step = 0.000001096 Function value and RMS = -10089.8745337399 0.0000014652 after 8958 LBFGS steps Proposed step size: 0.0000026907 New energy: -10089.8745336374 LBFGS step = 0.000002691 Function value and RMS = -10089.8745336374 0.0000018302 after 8959 LBFGS steps Proposed step size: 0.0000073279 New energy: -10089.8745337008 LBFGS step = 0.000007328 Function value and RMS = -10089.8745337008 0.0000054329 after 8960 LBFGS steps Proposed step size: 0.0000005301 New energy: -10089.8745335974 LBFGS step = 0.000000530 Function value and RMS = -10089.8745335974 0.0000013071 after 8961 LBFGS steps Proposed step size: 0.0000004809 New energy: -10089.8745336942 LBFGS step = 0.000000481 Function value and RMS = -10089.8745336942 0.0000010942 after 8962 LBFGS steps Proposed step size: 0.0000019746 New energy: -10089.8745336253 LBFGS step = 0.000001975 Function value and RMS = -10089.8745336253 0.0000014659 after 8963 LBFGS steps Proposed step size: 0.0000027730 New energy: -10089.8745336961 LBFGS step = 0.000002773 Function value and RMS = -10089.8745336961 0.0000020258 after 8964 LBFGS steps Proposed step size: 0.0000054606 New energy: -10089.8745336868 LBFGS step = 0.000005461 Function value and RMS = -10089.8745336868 0.0000029011 after 8965 LBFGS steps Proposed step size: 0.0000001516 New energy: -10089.8745336905 LBFGS step = 0.000000152 Function value and RMS = -10089.8745336905 0.0000012389 after 8966 LBFGS steps Proposed step size: 0.0000002300 New energy: -10089.8745336868 LBFGS step = 0.000000230 Function value and RMS = -10089.8745336868 0.0000013536 after 8967 LBFGS steps Proposed step size: 0.0000012390 New energy: -10089.8745337091 LBFGS step = 0.000001239 Function value and RMS = -10089.8745337091 0.0000016094 after 8968 LBFGS steps Proposed step size: 0.0000040291 New energy: -10089.8745336710 LBFGS step = 0.000004029 Function value and RMS = -10089.8745336710 0.0000039947 after 8969 LBFGS steps Proposed step size: 0.0000019192 New energy: -10089.8745336719 LBFGS step = 0.000001919 Function value and RMS = -10089.8745336719 0.0000014581 after 8970 LBFGS steps Proposed step size: 0.0000014432 New energy: -10089.8745336784 LBFGS step = 0.000001443 Function value and RMS = -10089.8745336784 0.0000011304 after 8971 LBFGS steps Proposed step size: 0.0000022796 New energy: -10089.8745336710 LBFGS step = 0.000002280 Function value and RMS = -10089.8745336710 0.0000015100 after 8972 LBFGS steps Proposed step size: 0.0000028063 New energy: -10089.8745336914 LBFGS step = 0.000002806 Function value and RMS = -10089.8745336914 0.0000017862 after 8973 LBFGS steps Proposed step size: 0.0000062741 New energy: -10089.8745336737 LBFGS step = 0.000006274 Function value and RMS = -10089.8745336737 0.0000050603 after 8974 LBFGS steps Proposed step size: 0.0000012297 New energy: -10089.8745336067 LBFGS step = 0.000001230 Function value and RMS = -10089.8745336067 0.0000012584 after 8975 LBFGS steps Proposed step size: 0.0000003881 New energy: -10089.8745336877 LBFGS step = 0.000000388 Function value and RMS = -10089.8745336877 0.0000010689 after 8976 LBFGS steps Proposed step size: 0.0000007688 New energy: -10089.8745336793 LBFGS step = 0.000000769 Function value and RMS = -10089.8745336793 0.0000014644 after 8977 LBFGS steps Proposed step size: 0.0000023984 New energy: -10089.8745336821 LBFGS step = 0.000002398 Function value and RMS = -10089.8745336821 0.0000021376 after 8978 LBFGS steps Proposed step size: 0.0000042440 New energy: -10089.8745336346 LBFGS step = 0.000004244 Function value and RMS = -10089.8745336346 0.0000017564 after 8979 LBFGS steps Proposed step size: 0.0000018619 New energy: -10089.8745336337 LBFGS step = 0.000001862 Function value and RMS = -10089.8745336337 0.0000011687 after 8980 LBFGS steps Proposed step size: 0.0000028614 New energy: -10089.8745336551 LBFGS step = 0.000002861 Function value and RMS = -10089.8745336551 0.0000016063 after 8981 LBFGS steps Proposed step size: 0.0000016932 New energy: -10089.8745336840 LBFGS step = 0.000001693 Function value and RMS = -10089.8745336840 0.0000020782 after 8982 LBFGS steps Proposed step size: 0.0000013578 New energy: -10089.8745336961 LBFGS step = 0.000001358 Function value and RMS = -10089.8745336961 0.0000015326 after 8983 LBFGS steps Proposed step size: 0.0000023559 New energy: -10089.8745336281 LBFGS step = 0.000002356 Function value and RMS = -10089.8745336281 0.0000020390 after 8984 LBFGS steps Proposed step size: 0.0000015012 New energy: -10089.8745336868 LBFGS step = 0.000001501 Function value and RMS = -10089.8745336868 0.0000019313 after 8985 LBFGS steps Proposed step size: 0.0000003231 New energy: -10089.8745336980 LBFGS step = 0.000000323 Function value and RMS = -10089.8745336980 0.0000014547 after 8986 LBFGS steps Proposed step size: 0.0000026696 New energy: -10089.8745336896 LBFGS step = 0.000002670 Function value and RMS = -10089.8745336896 0.0000013677 after 8987 LBFGS steps Proposed step size: 0.0000022845 New energy: -10089.8745337371 LBFGS step = 0.000002284 Function value and RMS = -10089.8745337371 0.0000023802 after 8988 LBFGS steps Proposed step size: 0.0000009471 New energy: -10089.8745337036 LBFGS step = 0.000000947 Function value and RMS = -10089.8745337036 0.0000015848 after 8989 LBFGS steps Proposed step size: 0.0000029538 New energy: -10089.8745337101 LBFGS step = 0.000002954 Function value and RMS = -10089.8745337101 0.0000012353 after 8990 LBFGS steps Proposed step size: 0.0000013012 New energy: -10089.8745337017 LBFGS step = 0.000001301 Function value and RMS = -10089.8745337017 0.0000013701 after 8991 LBFGS steps Proposed step size: 0.0000041144 New energy: -10089.8745337231 LBFGS step = 0.000004114 Function value and RMS = -10089.8745337231 0.0000047113 after 8992 LBFGS steps Proposed step size: 0.0000003630 New energy: -10089.8745336402 LBFGS step = 0.000000363 Function value and RMS = -10089.8745336402 0.0000013119 after 8993 LBFGS steps Proposed step size: 0.0000000865 New energy: -10089.8745336793 LBFGS step = 0.000000087 Function value and RMS = -10089.8745336793 0.0000010173 after 8994 LBFGS steps Proposed step size: 0.0000014178 New energy: -10089.8745336514 LBFGS step = 0.000001418 Function value and RMS = -10089.8745336514 0.0000013357 after 8995 LBFGS steps Proposed step size: 0.0000021133 New energy: -10089.8745336384 LBFGS step = 0.000002113 Function value and RMS = -10089.8745336384 0.0000018826 after 8996 LBFGS steps Proposed step size: 0.0000048651 New energy: -10089.8745336654 LBFGS step = 0.000004865 Function value and RMS = -10089.8745336654 0.0000018609 after 8997 LBFGS steps Proposed step size: 0.0000015161 New energy: -10089.8745336989 LBFGS step = 0.000001516 Function value and RMS = -10089.8745336989 0.0000012968 after 8998 LBFGS steps Proposed step size: 0.0000012476 New energy: -10089.8745337473 LBFGS step = 0.000001248 Function value and RMS = -10089.8745337473 0.0000015294 after 8999 LBFGS steps Proposed step size: 0.0000017791 New energy: -10089.8745336356 LBFGS step = 0.000001779 Function value and RMS = -10089.8745336356 0.0000019039 after 9000 LBFGS steps Proposed step size: 0.0000034706 New energy: -10089.8745336318 LBFGS step = 0.000003471 Function value and RMS = -10089.8745336318 0.0000019953 after 9001 LBFGS steps Proposed step size: 0.0000020179 New energy: -10089.8745337175 LBFGS step = 0.000002018 Function value and RMS = -10089.8745337175 0.0000016246 after 9002 LBFGS steps Proposed step size: 0.0000015256 New energy: -10089.8745336356 LBFGS step = 0.000001526 Function value and RMS = -10089.8745336356 0.0000014801 after 9003 LBFGS steps Proposed step size: 0.0000025777 New energy: -10089.8745336095 LBFGS step = 0.000002578 Function value and RMS = -10089.8745336095 0.0000015919 after 9004 LBFGS steps Proposed step size: 0.0000050275 New energy: -10089.8745336588 LBFGS step = 0.000005028 Function value and RMS = -10089.8745336588 0.0000037310 after 9005 LBFGS steps Proposed step size: 0.0000001818 New energy: -10089.8745336877 LBFGS step = 0.000000182 Function value and RMS = -10089.8745336877 0.0000013711 after 9006 LBFGS steps Proposed step size: 0.0000004666 New energy: -10089.8745336356 LBFGS step = 0.000000467 Function value and RMS = -10089.8745336356 0.0000011570 after 9007 LBFGS steps Proposed step size: 0.0000015230 New energy: -10089.8745336691 LBFGS step = 0.000001523 Function value and RMS = -10089.8745336691 0.0000014852 after 9008 LBFGS steps Proposed step size: 0.0000029538 New energy: -10089.8745336961 LBFGS step = 0.000002954 Function value and RMS = -10089.8745336961 0.0000025920 after 9009 LBFGS steps Proposed step size: 0.0000038619 New energy: -10089.8745337119 LBFGS step = 0.000003862 Function value and RMS = -10089.8745337119 0.0000016506 after 9010 LBFGS steps Proposed step size: 0.0000011668 New energy: -10089.8745336644 LBFGS step = 0.000001167 Function value and RMS = -10089.8745336644 0.0000011477 after 9011 LBFGS steps Proposed step size: 0.0000018899 New energy: -10089.8745336579 LBFGS step = 0.000001890 Function value and RMS = -10089.8745336579 0.0000016159 after 9012 LBFGS steps Proposed step size: 0.0000022211 New energy: -10089.8745337138 LBFGS step = 0.000002221 Function value and RMS = -10089.8745337138 0.0000022204 after 9013 LBFGS steps Proposed step size: 0.0000022139 New energy: -10089.8745337231 LBFGS step = 0.000002214 Function value and RMS = -10089.8745337231 0.0000017354 after 9014 LBFGS steps Proposed step size: 0.0000045765 New energy: -10089.8745336737 LBFGS step = 0.000004576 Function value and RMS = -10089.8745336737 0.0000027142 after 9015 LBFGS steps Proposed step size: 0.0000019938 New energy: -10089.8745336300 LBFGS step = 0.000001994 Function value and RMS = -10089.8745336300 0.0000016779 after 9016 LBFGS steps Proposed step size: 0.0000005416 New energy: -10089.8745336682 LBFGS step = 0.000000542 Function value and RMS = -10089.8745336682 0.0000015126 after 9017 LBFGS steps Proposed step size: 0.0000037612 New energy: -10089.8745337036 LBFGS step = 0.000003761 Function value and RMS = -10089.8745337036 0.0000029664 after 9018 LBFGS steps Proposed step size: 0.0000030380 New energy: -10089.8745336290 LBFGS step = 0.000003038 Function value and RMS = -10089.8745336290 0.0000021117 after 9019 LBFGS steps Proposed step size: 0.0000002128 New energy: -10089.8745337063 LBFGS step = 0.000000213 Function value and RMS = -10089.8745337063 0.0000013217 after 9020 LBFGS steps Proposed step size: 0.0000018952 New energy: -10089.8745336384 LBFGS step = 0.000001895 Function value and RMS = -10089.8745336384 0.0000010774 after 9021 LBFGS steps Proposed step size: 0.0000026371 New energy: -10089.8745336626 LBFGS step = 0.000002637 Function value and RMS = -10089.8745336626 0.0000015918 after 9022 LBFGS steps Proposed step size: 0.0000050888 New energy: -10089.8745336477 LBFGS step = 0.000005089 Function value and RMS = -10089.8745336477 0.0000032867 after 9023 LBFGS steps Proposed step size: 0.0000006611 New energy: -10089.8745336672 LBFGS step = 0.000000661 Function value and RMS = -10089.8745336672 0.0000013215 after 9024 LBFGS steps Proposed step size: 0.0000005296 New energy: -10089.8745336533 LBFGS step = 0.000000530 Function value and RMS = -10089.8745336533 0.0000012089 after 9025 LBFGS steps Proposed step size: 0.0000015681 New energy: -10089.8745336775 LBFGS step = 0.000001568 Function value and RMS = -10089.8745336775 0.0000015079 after 9026 LBFGS steps Proposed step size: 0.0000032998 New energy: -10089.8745336486 LBFGS step = 0.000003300 Function value and RMS = -10089.8745336486 0.0000019692 after 9027 LBFGS steps Proposed step size: 0.0000065690 New energy: -10089.8745337101 LBFGS step = 0.000006569 Function value and RMS = -10089.8745337101 0.0000033667 after 9028 LBFGS steps Proposed step size: 0.0000003835 New energy: -10089.8745336868 LBFGS step = 0.000000384 Function value and RMS = -10089.8745336868 0.0000011913 after 9029 LBFGS steps Proposed step size: 0.0000003036 New energy: -10089.8745336952 LBFGS step = 0.000000304 Function value and RMS = -10089.8745336952 0.0000012510 after 9030 LBFGS steps Proposed step size: 0.0000015495 New energy: -10089.8745337045 LBFGS step = 0.000001550 Function value and RMS = -10089.8745337045 0.0000015705 after 9031 LBFGS steps Proposed step size: 0.0000040693 New energy: -10089.8745336924 LBFGS step = 0.000004069 Function value and RMS = -10089.8745336924 0.0000041687 after 9032 LBFGS steps Proposed step size: 0.0000014246 New energy: -10089.8745336561 LBFGS step = 0.000001425 Function value and RMS = -10089.8745336561 0.0000015317 after 9033 LBFGS steps Proposed step size: 0.0000015466 New energy: -10089.8745336551 LBFGS step = 0.000001547 Function value and RMS = -10089.8745336551 0.0000011738 after 9034 LBFGS steps Proposed step size: 0.0000024331 New energy: -10089.8745337091 LBFGS step = 0.000002433 Function value and RMS = -10089.8745337091 0.0000015402 after 9035 LBFGS steps Proposed step size: 0.0000033807 New energy: -10089.8745337334 LBFGS step = 0.000003381 Function value and RMS = -10089.8745337334 0.0000017684 after 9036 LBFGS steps Proposed step size: 0.0000086755 New energy: -10089.8745336989 LBFGS step = 0.000008675 Function value and RMS = -10089.8745336989 0.0000069503 after 9037 LBFGS steps Proposed step size: 0.0000020441 New energy: -10089.8745336682 LBFGS step = 0.000002044 Function value and RMS = -10089.8745336682 0.0000013985 after 9038 LBFGS steps Proposed step size: 0.0000002525 New energy: -10089.8745337157 LBFGS step = 0.000000252 Function value and RMS = -10089.8745337157 0.0000011154 after 9039 LBFGS steps Proposed step size: 0.0000014155 New energy: -10089.8745337129 LBFGS step = 0.000001415 Function value and RMS = -10089.8745337129 0.0000014673 after 9040 LBFGS steps Proposed step size: 0.0000031190 New energy: -10089.8745337091 LBFGS step = 0.000003119 Function value and RMS = -10089.8745337091 0.0000020773 after 9041 LBFGS steps Proposed step size: 0.0000068240 New energy: -10089.8745336272 LBFGS step = 0.000006824 Function value and RMS = -10089.8745336272 0.0000028545 after 9042 LBFGS steps Proposed step size: 0.0000007295 New energy: -10089.8745336346 LBFGS step = 0.000000730 Function value and RMS = -10089.8745336346 0.0000012586 after 9043 LBFGS steps Proposed step size: 0.0000010551 New energy: -10089.8745336821 LBFGS step = 0.000001055 Function value and RMS = -10089.8745336821 0.0000014071 after 9044 LBFGS steps Proposed step size: 0.0000019378 New energy: -10089.8745336672 LBFGS step = 0.000001938 Function value and RMS = -10089.8745336672 0.0000017192 after 9045 LBFGS steps Proposed step size: 0.0000049751 New energy: -10089.8745336840 LBFGS step = 0.000004975 Function value and RMS = -10089.8745336840 0.0000044499 after 9046 LBFGS steps Proposed step size: 0.0000012309 New energy: -10089.8745336533 LBFGS step = 0.000001231 Function value and RMS = -10089.8745336533 0.0000015316 after 9047 LBFGS steps Proposed step size: 0.0000007932 New energy: -10089.8745337054 LBFGS step = 0.000000793 Function value and RMS = -10089.8745337054 0.0000011718 after 9048 LBFGS steps Proposed step size: 0.0000019227 New energy: -10089.8745336505 LBFGS step = 0.000001923 Function value and RMS = -10089.8745336505 0.0000015849 after 9049 LBFGS steps Proposed step size: 0.0000034031 New energy: -10089.8745336439 LBFGS step = 0.000003403 Function value and RMS = -10089.8745336439 0.0000020714 after 9050 LBFGS steps Proposed step size: 0.0000069589 New energy: -10089.8745336756 LBFGS step = 0.000006959 Function value and RMS = -10089.8745336756 0.0000033902 after 9051 LBFGS steps Proposed step size: 0.0000007029 New energy: -10089.8745336700 LBFGS step = 0.000000703 Function value and RMS = -10089.8745336700 0.0000013877 after 9052 LBFGS steps Proposed step size: 0.0000005306 New energy: -10089.8745336672 LBFGS step = 0.000000531 Function value and RMS = -10089.8745336672 0.0000014134 after 9053 LBFGS steps Proposed step size: 0.0000016075 New energy: -10089.8745336952 LBFGS step = 0.000001608 Function value and RMS = -10089.8745336952 0.0000016879 after 9054 LBFGS steps Proposed step size: 0.0000043546 New energy: -10089.8745336533 LBFGS step = 0.000004355 Function value and RMS = -10089.8745336533 0.0000035093 after 9055 LBFGS steps Proposed step size: 0.0000033033 New energy: -10089.8745336393 LBFGS step = 0.000003303 Function value and RMS = -10089.8745336393 0.0000016486 after 9056 LBFGS steps Proposed step size: 0.0000019433 New energy: -10089.8745336607 LBFGS step = 0.000001943 Function value and RMS = -10089.8745336607 0.0000012991 after 9057 LBFGS steps Proposed step size: 0.0000028289 New energy: -10089.8745336337 LBFGS step = 0.000002829 Function value and RMS = -10089.8745336337 0.0000016559 after 9058 LBFGS steps Proposed step size: 0.0000038608 New energy: -10089.8745336886 LBFGS step = 0.000003861 Function value and RMS = -10089.8745336886 0.0000029038 after 9059 LBFGS steps Proposed step size: 0.0000023866 New energy: -10089.8745336225 LBFGS step = 0.000002387 Function value and RMS = -10089.8745336225 0.0000018020 after 9060 LBFGS steps Proposed step size: 0.0000023033 New energy: -10089.8745337185 LBFGS step = 0.000002303 Function value and RMS = -10089.8745337185 0.0000013428 after 9061 LBFGS steps Proposed step size: 0.0000022686 New energy: -10089.8745336737 LBFGS step = 0.000002269 Function value and RMS = -10089.8745336737 0.0000017693 after 9062 LBFGS steps Proposed step size: 0.0000039872 New energy: -10089.8745336449 LBFGS step = 0.000003987 Function value and RMS = -10089.8745336449 0.0000026779 after 9063 LBFGS steps Proposed step size: 0.0000024815 New energy: -10089.8745336384 LBFGS step = 0.000002481 Function value and RMS = -10089.8745336384 0.0000017227 after 9064 LBFGS steps Proposed step size: 0.0000032306 New energy: -10089.8745336365 LBFGS step = 0.000003231 Function value and RMS = -10089.8745336365 0.0000015181 after 9065 LBFGS steps Proposed step size: 0.0000027703 New energy: -10089.8745336337 LBFGS step = 0.000002770 Function value and RMS = -10089.8745336337 0.0000020119 after 9066 LBFGS steps Proposed step size: 0.0000036345 New energy: -10089.8745336840 LBFGS step = 0.000003634 Function value and RMS = -10089.8745336840 0.0000018745 after 9067 LBFGS steps Proposed step size: 0.0000035886 New energy: -10089.8745336821 LBFGS step = 0.000003589 Function value and RMS = -10089.8745336821 0.0000018932 after 9068 LBFGS steps Proposed step size: 0.0000032904 New energy: -10089.8745336644 LBFGS step = 0.000003290 Function value and RMS = -10089.8745336644 0.0000020761 after 9069 LBFGS steps Proposed step size: 0.0000003475 New energy: -10089.8745336914 LBFGS step = 0.000000348 Function value and RMS = -10089.8745336914 0.0000014917 after 9070 LBFGS steps Proposed step size: 0.0000011764 New energy: -10089.8745336551 LBFGS step = 0.000001176 Function value and RMS = -10089.8745336551 0.0000015579 after 9071 LBFGS steps Proposed step size: 0.0000033761 New energy: -10089.8745336290 LBFGS step = 0.000003376 Function value and RMS = -10089.8745336290 0.0000025240 after 9072 LBFGS steps Proposed step size: 0.0000043986 New energy: -10089.8745336924 LBFGS step = 0.000004399 Function value and RMS = -10089.8745336924 0.0000016821 after 9073 LBFGS steps Proposed step size: 0.0000038416 New energy: -10089.8745337119 LBFGS step = 0.000003842 Function value and RMS = -10089.8745337119 0.0000015168 after 9074 LBFGS steps Proposed step size: 0.0000052499 New energy: -10089.8745336607 LBFGS step = 0.000005250 Function value and RMS = -10089.8745336607 0.0000022644 after 9075 LBFGS steps Proposed step size: 0.0000026627 New energy: -10089.8745336756 LBFGS step = 0.000002663 Function value and RMS = -10089.8745336756 0.0000020900 after 9076 LBFGS steps Proposed step size: 0.0000011027 New energy: -10089.8745337073 LBFGS step = 0.000001103 Function value and RMS = -10089.8745337073 0.0000017020 after 9077 LBFGS steps Proposed step size: 0.0000027659 New energy: -10089.8745336840 LBFGS step = 0.000002766 Function value and RMS = -10089.8745336840 0.0000025378 after 9078 LBFGS steps Proposed step size: 0.0000022830 New energy: -10089.8745336691 LBFGS step = 0.000002283 Function value and RMS = -10089.8745336691 0.0000019724 after 9079 LBFGS steps Proposed step size: 0.0000024093 New energy: -10089.8745336402 LBFGS step = 0.000002409 Function value and RMS = -10089.8745336402 0.0000017576 after 9080 LBFGS steps Proposed step size: 0.0000067770 New energy: -10089.8745336616 LBFGS step = 0.000006777 Function value and RMS = -10089.8745336616 0.0000027171 after 9081 LBFGS steps Proposed step size: 0.0000036727 New energy: -10089.8745336924 LBFGS step = 0.000003673 Function value and RMS = -10089.8745336924 0.0000022124 after 9082 LBFGS steps Proposed step size: 0.0000003052 New energy: -10089.8745336765 LBFGS step = 0.000000305 Function value and RMS = -10089.8745336765 0.0000016690 after 9083 LBFGS steps Proposed step size: 0.0000027279 New energy: -10089.8745336849 LBFGS step = 0.000002728 Function value and RMS = -10089.8745336849 0.0000016731 after 9084 LBFGS steps Proposed step size: 0.0000030897 New energy: -10089.8745336849 LBFGS step = 0.000003090 Function value and RMS = -10089.8745336849 0.0000028208 after 9085 LBFGS steps Proposed step size: 0.0000013764 New energy: -10089.8745336728 LBFGS step = 0.000001376 Function value and RMS = -10089.8745336728 0.0000018936 after 9086 LBFGS steps Proposed step size: 0.0000053245 New energy: -10089.8745336588 LBFGS step = 0.000005324 Function value and RMS = -10089.8745336588 0.0000015568 after 9087 LBFGS steps Proposed step size: 0.0000028000 New energy: -10089.8745335909 LBFGS step = 0.000002800 Function value and RMS = -10089.8745335909 0.0000017232 after 9088 LBFGS steps Proposed step size: 0.0000089200 New energy: -10089.8745336346 LBFGS step = 0.000008920 Function value and RMS = -10089.8745336346 0.0000050252 after 9089 LBFGS steps Proposed step size: 0.0000001978 New energy: -10089.8745336188 LBFGS step = 0.000000198 Function value and RMS = -10089.8745336188 0.0000015581 after 9090 LBFGS steps Proposed step size: 0.0000004311 New energy: -10089.8745336961 LBFGS step = 0.000000431 Function value and RMS = -10089.8745336961 0.0000013964 after 9091 LBFGS steps Proposed step size: 0.0000016758 New energy: -10089.8745336793 LBFGS step = 0.000001676 Function value and RMS = -10089.8745336793 0.0000016983 after 9092 LBFGS steps Proposed step size: 0.0000045040 New energy: -10089.8745336374 LBFGS step = 0.000004504 Function value and RMS = -10089.8745336374 0.0000042907 after 9093 LBFGS steps Proposed step size: 0.0000022352 New energy: -10089.8745336952 LBFGS step = 0.000002235 Function value and RMS = -10089.8745336952 0.0000018360 after 9094 LBFGS steps Proposed step size: 0.0000032063 New energy: -10089.8745336281 LBFGS step = 0.000003206 Function value and RMS = -10089.8745336281 0.0000013220 after 9095 LBFGS steps Proposed step size: 0.0000035694 New energy: -10089.8745336384 LBFGS step = 0.000003569 Function value and RMS = -10089.8745336384 0.0000017192 after 9096 LBFGS steps Proposed step size: 0.0000044163 New energy: -10089.8745337175 LBFGS step = 0.000004416 Function value and RMS = -10089.8745337175 0.0000023615 after 9097 LBFGS steps Proposed step size: 0.0000109322 New energy: -10089.8745336803 LBFGS step = 0.000010932 Function value and RMS = -10089.8745336803 0.0000039725 after 9098 LBFGS steps Proposed step size: 0.0000017512 New energy: -10089.8745336765 LBFGS step = 0.000001751 Function value and RMS = -10089.8745336765 0.0000014728 after 9099 LBFGS steps Proposed step size: 0.0000008466 New energy: -10089.8745337073 LBFGS step = 0.000000847 Function value and RMS = -10089.8745337073 0.0000014404 after 9100 LBFGS steps Proposed step size: 0.0000014789 New energy: -10089.8745337091 LBFGS step = 0.000001479 Function value and RMS = -10089.8745337091 0.0000018405 after 9101 LBFGS steps Proposed step size: 0.0000057480 New energy: -10089.8745336756 LBFGS step = 0.000005748 Function value and RMS = -10089.8745336756 0.0000040095 after 9102 LBFGS steps Proposed step size: 0.0000046964 New energy: -10089.8745336682 LBFGS step = 0.000004696 Function value and RMS = -10089.8745336682 0.0000018456 after 9103 LBFGS steps Proposed step size: 0.0000044290 New energy: -10089.8745336449 LBFGS step = 0.000004429 Function value and RMS = -10089.8745336449 0.0000014370 after 9104 LBFGS steps Proposed step size: 0.0000047778 New energy: -10089.8745336700 LBFGS step = 0.000004778 Function value and RMS = -10089.8745336700 0.0000017363 after 9105 LBFGS steps Proposed step size: 0.0000066571 New energy: -10089.8745336616 LBFGS step = 0.000006657 Function value and RMS = -10089.8745336616 0.0000031035 after 9106 LBFGS steps Proposed step size: 0.0000038825 New energy: -10089.8745336104 LBFGS step = 0.000003882 Function value and RMS = -10089.8745336104 0.0000019572 after 9107 LBFGS steps Proposed step size: 0.0000014332 New energy: -10089.8745336421 LBFGS step = 0.000001433 Function value and RMS = -10089.8745336421 0.0000015695 after 9108 LBFGS steps Proposed step size: 0.0000016730 New energy: -10089.8745337008 LBFGS step = 0.000001673 Function value and RMS = -10089.8745337008 0.0000023498 after 9109 LBFGS steps Proposed step size: 0.0000026422 New energy: -10089.8745336486 LBFGS step = 0.000002642 Function value and RMS = -10089.8745336486 0.0000023264 after 9110 LBFGS steps Proposed step size: 0.0000027425 New energy: -10089.8745336514 LBFGS step = 0.000002742 Function value and RMS = -10089.8745336514 0.0000017861 after 9111 LBFGS steps Proposed step size: 0.0000083133 New energy: -10089.8745336076 LBFGS step = 0.000008313 Function value and RMS = -10089.8745336076 0.0000023783 after 9112 LBFGS steps Proposed step size: 0.0000045696 New energy: -10089.8745335862 LBFGS step = 0.000004570 Function value and RMS = -10089.8745335862 0.0000024943 after 9113 LBFGS steps Proposed step size: 0.0000013914 New energy: -10089.8745335871 LBFGS step = 0.000001391 Function value and RMS = -10089.8745335871 0.0000019545 after 9114 LBFGS steps Proposed step size: 0.0000055328 New energy: -10089.8745336942 LBFGS step = 0.000005533 Function value and RMS = -10089.8745336942 0.0000024902 after 9115 LBFGS steps Proposed step size: 0.0000025845 New energy: -10089.8745337222 LBFGS step = 0.000002584 Function value and RMS = -10089.8745337222 0.0000027446 after 9116 LBFGS steps Proposed step size: 0.0000004224 New energy: -10089.8745336896 LBFGS step = 0.000000422 Function value and RMS = -10089.8745336896 0.0000020181 after 9117 LBFGS steps Proposed step size: 0.0000051837 New energy: -10089.8745336449 LBFGS step = 0.000005184 Function value and RMS = -10089.8745336449 0.0000017557 after 9118 LBFGS steps Proposed step size: 0.0000035722 New energy: -10089.8745337110 LBFGS step = 0.000003572 Function value and RMS = -10089.8745337110 0.0000020102 after 9119 LBFGS steps Proposed step size: 0.0000101556 New energy: -10089.8745336514 LBFGS step = 0.000010156 Function value and RMS = -10089.8745336514 0.0000024196 after 9120 LBFGS steps Proposed step size: 0.0000035467 New energy: -10089.8745336747 LBFGS step = 0.000003547 Function value and RMS = -10089.8745336747 0.0000024935 after 9121 LBFGS steps Proposed step size: 0.0000003218 New energy: -10089.8745336877 LBFGS step = 0.000000322 Function value and RMS = -10089.8745336877 0.0000019298 after 9122 LBFGS steps Proposed step size: 0.0000010304 New energy: -10089.8745336169 LBFGS step = 0.000001030 Function value and RMS = -10089.8745336169 0.0000018121 after 9123 LBFGS steps Proposed step size: 0.0000037870 New energy: -10089.8745336300 LBFGS step = 0.000003787 Function value and RMS = -10089.8745336300 0.0000028241 after 9124 LBFGS steps Proposed step size: 0.0000032687 New energy: -10089.8745336542 LBFGS step = 0.000003269 Function value and RMS = -10089.8745336542 0.0000019610 after 9125 LBFGS steps Proposed step size: 0.0000069824 New energy: -10089.8745336700 LBFGS step = 0.000006982 Function value and RMS = -10089.8745336700 0.0000017041 after 9126 LBFGS steps Proposed step size: 0.0000046942 New energy: -10089.8745336849 LBFGS step = 0.000004694 Function value and RMS = -10089.8745336849 0.0000026126 after 9127 LBFGS steps Proposed step size: 0.0000033987 New energy: -10089.8745337166 LBFGS step = 0.000003399 Function value and RMS = -10089.8745337166 0.0000018882 after 9128 LBFGS steps Proposed step size: 0.0000038853 New energy: -10089.8745336598 LBFGS step = 0.000003885 Function value and RMS = -10089.8745336598 0.0000017383 after 9129 LBFGS steps Proposed step size: 0.0000035641 New energy: -10089.8745336803 LBFGS step = 0.000003564 Function value and RMS = -10089.8745336803 0.0000036609 after 9130 LBFGS steps Proposed step size: 0.0000002936 New energy: -10089.8745336961 LBFGS step = 0.000000294 Function value and RMS = -10089.8745336961 0.0000018323 after 9131 LBFGS steps Proposed step size: 0.0000012869 New energy: -10089.8745336253 LBFGS step = 0.000001287 Function value and RMS = -10089.8745336253 0.0000015104 after 9132 LBFGS steps Proposed step size: 0.0000028207 New energy: -10089.8745336477 LBFGS step = 0.000002821 Function value and RMS = -10089.8745336477 0.0000017652 after 9133 LBFGS steps Proposed step size: 0.0000049374 New energy: -10089.8745336644 LBFGS step = 0.000004937 Function value and RMS = -10089.8745336644 0.0000023256 after 9134 LBFGS steps Proposed step size: 0.0000092652 New energy: -10089.8745337091 LBFGS step = 0.000009265 Function value and RMS = -10089.8745337091 0.0000040696 after 9135 LBFGS steps Proposed step size: 0.0000007523 New energy: -10089.8745336467 LBFGS step = 0.000000752 Function value and RMS = -10089.8745336467 0.0000014257 after 9136 LBFGS steps Proposed step size: 0.0000001247 New energy: -10089.8745336048 LBFGS step = 0.000000125 Function value and RMS = -10089.8745336048 0.0000014403 after 9137 LBFGS steps Proposed step size: 0.0000016454 New energy: -10089.8745336905 LBFGS step = 0.000001645 Function value and RMS = -10089.8745336905 0.0000018204 after 9138 LBFGS steps Proposed step size: 0.0000059378 New energy: -10089.8745336104 LBFGS step = 0.000005938 Function value and RMS = -10089.8745336104 0.0000048467 after 9139 LBFGS steps Proposed step size: 0.0000017073 New energy: -10089.8745336672 LBFGS step = 0.000001707 Function value and RMS = -10089.8745336672 0.0000017042 after 9140 LBFGS steps Proposed step size: 0.0000019201 New energy: -10089.8745336402 LBFGS step = 0.000001920 Function value and RMS = -10089.8745336402 0.0000012668 after 9141 LBFGS steps Proposed step size: 0.0000033413 New energy: -10089.8745336756 LBFGS step = 0.000003341 Function value and RMS = -10089.8745336756 0.0000015706 after 9142 LBFGS steps Proposed step size: 0.0000040326 New energy: -10089.8745335750 LBFGS step = 0.000004033 Function value and RMS = -10089.8745335750 0.0000020289 after 9143 LBFGS steps Proposed step size: 0.0000087600 New energy: -10089.8745336263 LBFGS step = 0.000008760 Function value and RMS = -10089.8745336263 0.0000043652 after 9144 LBFGS steps Proposed step size: 0.0000017094 New energy: -10089.8745336197 LBFGS step = 0.000001709 Function value and RMS = -10089.8745336197 0.0000013433 after 9145 LBFGS steps Proposed step size: 0.0000007949 New energy: -10089.8745336691 LBFGS step = 0.000000795 Function value and RMS = -10089.8745336691 0.0000012583 after 9146 LBFGS steps Proposed step size: 0.0000008186 New energy: -10089.8745336737 LBFGS step = 0.000000819 Function value and RMS = -10089.8745336737 0.0000016561 after 9147 LBFGS steps Proposed step size: 0.0000035551 New energy: -10089.8745336691 LBFGS step = 0.000003555 Function value and RMS = -10089.8745336691 0.0000030429 after 9148 LBFGS steps Proposed step size: 0.0000051481 New energy: -10089.8745336263 LBFGS step = 0.000005148 Function value and RMS = -10089.8745336263 0.0000019047 after 9149 LBFGS steps Proposed step size: 0.0000040293 New energy: -10089.8745336486 LBFGS step = 0.000004029 Function value and RMS = -10089.8745336486 0.0000014538 after 9150 LBFGS steps Proposed step size: 0.0000057998 New energy: -10089.8745336905 LBFGS step = 0.000005800 Function value and RMS = -10089.8745336905 0.0000023586 after 9151 LBFGS steps Proposed step size: 0.0000037367 New energy: -10089.8745336533 LBFGS step = 0.000003737 Function value and RMS = -10089.8745336533 0.0000024035 after 9152 LBFGS steps Proposed step size: 0.0000008262 New energy: -10089.8745336784 LBFGS step = 0.000000826 Function value and RMS = -10089.8745336784 0.0000018811 after 9153 LBFGS steps Proposed step size: 0.0000026166 New energy: -10089.8745336607 LBFGS step = 0.000002617 Function value and RMS = -10089.8745336607 0.0000026465 after 9154 LBFGS steps Proposed step size: 0.0000023407 New energy: -10089.8745337110 LBFGS step = 0.000002341 Function value and RMS = -10089.8745337110 0.0000024774 after 9155 LBFGS steps Proposed step size: 0.0000010351 New energy: -10089.8745336626 LBFGS step = 0.000001035 Function value and RMS = -10089.8745336626 0.0000018394 after 9156 LBFGS steps Proposed step size: 0.0000072792 New energy: -10089.8745336393 LBFGS step = 0.000007279 Function value and RMS = -10089.8745336393 0.0000015710 after 9157 LBFGS steps Proposed step size: 0.0000033540 New energy: -10089.8745336877 LBFGS step = 0.000003354 Function value and RMS = -10089.8745336877 0.0000023982 after 9158 LBFGS steps Proposed step size: 0.0000029284 New energy: -10089.8745336588 LBFGS step = 0.000002928 Function value and RMS = -10089.8745336588 0.0000019614 after 9159 LBFGS steps Proposed step size: 0.0000075551 New energy: -10089.8745335974 LBFGS step = 0.000007555 Function value and RMS = -10089.8745335974 0.0000033946 after 9160 LBFGS steps Proposed step size: 0.0000034238 New energy: -10089.8745337045 LBFGS step = 0.000003424 Function value and RMS = -10089.8745337045 0.0000022201 after 9161 LBFGS steps Proposed step size: 0.0000013765 New energy: -10089.8745336672 LBFGS step = 0.000001377 Function value and RMS = -10089.8745336672 0.0000014500 after 9162 LBFGS steps Proposed step size: 0.0000002858 New energy: -10089.8745336318 LBFGS step = 0.000000286 Function value and RMS = -10089.8745336318 0.0000012389 after 9163 LBFGS steps Proposed step size: 0.0000036992 New energy: -10089.8745336672 LBFGS step = 0.000003699 Function value and RMS = -10089.8745336672 0.0000025669 after 9164 LBFGS steps Proposed step size: 0.0000038954 New energy: -10089.8745336309 LBFGS step = 0.000003895 Function value and RMS = -10089.8745336309 0.0000016963 after 9165 LBFGS steps Proposed step size: 0.0000058149 New energy: -10089.8745336626 LBFGS step = 0.000005815 Function value and RMS = -10089.8745336626 0.0000014046 after 9166 LBFGS steps Proposed step size: 0.0000054534 New energy: -10089.8745337119 LBFGS step = 0.000005453 Function value and RMS = -10089.8745337119 0.0000023605 after 9167 LBFGS steps Proposed step size: 0.0000029581 New energy: -10089.8745336505 LBFGS step = 0.000002958 Function value and RMS = -10089.8745336505 0.0000017680 after 9168 LBFGS steps Proposed step size: 0.0000005361 New energy: -10089.8745336989 LBFGS step = 0.000000536 Function value and RMS = -10089.8745336989 0.0000015343 after 9169 LBFGS steps Proposed step size: 0.0000023966 New energy: -10089.8745336737 LBFGS step = 0.000002397 Function value and RMS = -10089.8745336737 0.0000031766 after 9170 LBFGS steps Proposed step size: 0.0000014437 New energy: -10089.8745336859 LBFGS step = 0.000001444 Function value and RMS = -10089.8745336859 0.0000016885 after 9171 LBFGS steps Proposed step size: 0.0000023894 New energy: -10089.8745336803 LBFGS step = 0.000002389 Function value and RMS = -10089.8745336803 0.0000015055 after 9172 LBFGS steps Proposed step size: 0.0000067024 New energy: -10089.8745337259 LBFGS step = 0.000006702 Function value and RMS = -10089.8745337259 0.0000018698 after 9173 LBFGS steps Proposed step size: 0.0000066445 New energy: -10089.8745337268 LBFGS step = 0.000006644 Function value and RMS = -10089.8745337268 0.0000041589 after 9174 LBFGS steps Proposed step size: 0.0000002980 New energy: -10089.8745336561 LBFGS step = 0.000000298 Function value and RMS = -10089.8745336561 0.0000017232 after 9175 LBFGS steps Proposed step size: 0.0000005663 New energy: -10089.8745335918 LBFGS step = 0.000000566 Function value and RMS = -10089.8745335918 0.0000012787 after 9176 LBFGS steps Proposed step size: 0.0000013201 New energy: -10089.8745336542 LBFGS step = 0.000001320 Function value and RMS = -10089.8745336542 0.0000016656 after 9177 LBFGS steps Proposed step size: 0.0000031809 New energy: -10089.8745336449 LBFGS step = 0.000003181 Function value and RMS = -10089.8745336449 0.0000018273 after 9178 LBFGS steps Proposed step size: 0.0000102397 New energy: -10089.8745336710 LBFGS step = 0.000010240 Function value and RMS = -10089.8745336710 0.0000084493 after 9179 LBFGS steps Proposed step size: 0.0000019068 New energy: -10089.8745336672 LBFGS step = 0.000001907 Function value and RMS = -10089.8745336672 0.0000015897 after 9180 LBFGS steps Proposed step size: 0.0000006173 New energy: -10089.8745336989 LBFGS step = 0.000000617 Function value and RMS = -10089.8745336989 0.0000011395 after 9181 LBFGS steps Proposed step size: 0.0000035258 New energy: -10089.8745337278 LBFGS step = 0.000003526 Function value and RMS = -10089.8745337278 0.0000014097 after 9182 LBFGS steps Proposed step size: 0.0000034409 New energy: -10089.8745336318 LBFGS step = 0.000003441 Function value and RMS = -10089.8745336318 0.0000018140 after 9183 LBFGS steps Proposed step size: 0.0000091708 New energy: -10089.8745336672 LBFGS step = 0.000009171 Function value and RMS = -10089.8745336672 0.0000042169 after 9184 LBFGS steps Proposed step size: 0.0000018734 New energy: -10089.8745336514 LBFGS step = 0.000001873 Function value and RMS = -10089.8745336514 0.0000012596 after 9185 LBFGS steps Proposed step size: 0.0000004232 New energy: -10089.8745337250 LBFGS step = 0.000000423 Function value and RMS = -10089.8745337250 0.0000012004 after 9186 LBFGS steps Proposed step size: 0.0000014267 New energy: -10089.8745336402 LBFGS step = 0.000001427 Function value and RMS = -10089.8745336402 0.0000016741 after 9187 LBFGS steps Proposed step size: 0.0000044356 New energy: -10089.8745336588 LBFGS step = 0.000004436 Function value and RMS = -10089.8745336588 0.0000038929 after 9188 LBFGS steps Proposed step size: 0.0000023488 New energy: -10089.8745336523 LBFGS step = 0.000002349 Function value and RMS = -10089.8745336523 0.0000016074 after 9189 LBFGS steps Proposed step size: 0.0000029728 New energy: -10089.8745336281 LBFGS step = 0.000002973 Function value and RMS = -10089.8745336281 0.0000012189 after 9190 LBFGS steps Proposed step size: 0.0000034522 New energy: -10089.8745336775 LBFGS step = 0.000003452 Function value and RMS = -10089.8745336775 0.0000014827 after 9191 LBFGS steps Proposed step size: 0.0000045486 New energy: -10089.8745337175 LBFGS step = 0.000004549 Function value and RMS = -10089.8745337175 0.0000018196 after 9192 LBFGS steps Proposed step size: 0.0000086959 New energy: -10089.8745336905 LBFGS step = 0.000008696 Function value and RMS = -10089.8745336905 0.0000051969 after 9193 LBFGS steps Proposed step size: 0.0000024854 New energy: -10089.8745336812 LBFGS step = 0.000002485 Function value and RMS = -10089.8745336812 0.0000013307 after 9194 LBFGS steps Proposed step size: 0.0000009623 New energy: -10089.8745336179 LBFGS step = 0.000000962 Function value and RMS = -10089.8745336179 0.0000011348 after 9195 LBFGS steps Proposed step size: 0.0000004083 New energy: -10089.8745336235 LBFGS step = 0.000000408 Function value and RMS = -10089.8745336235 0.0000014977 after 9196 LBFGS steps Proposed step size: 0.0000029745 New energy: -10089.8745336849 LBFGS step = 0.000002975 Function value and RMS = -10089.8745336849 0.0000018791 after 9197 LBFGS steps Proposed step size: 0.0000087769 New energy: -10089.8745336169 LBFGS step = 0.000008777 Function value and RMS = -10089.8745336169 0.0000048434 after 9198 LBFGS steps Proposed step size: 0.0000002494 New energy: -10089.8745336151 LBFGS step = 0.000000249 Function value and RMS = -10089.8745336151 0.0000012389 after 9199 LBFGS steps Proposed step size: 0.0000011479 New energy: -10089.8745336495 LBFGS step = 0.000001148 Function value and RMS = -10089.8745336495 0.0000011042 after 9200 LBFGS steps Proposed step size: 0.0000032855 New energy: -10089.8745337166 LBFGS step = 0.000003285 Function value and RMS = -10089.8745337166 0.0000015374 after 9201 LBFGS steps Proposed step size: 0.0000040415 New energy: -10089.8745336849 LBFGS step = 0.000004041 Function value and RMS = -10089.8745336849 0.0000027254 after 9202 LBFGS steps Proposed step size: 0.0000035716 New energy: -10089.8745336952 LBFGS step = 0.000003572 Function value and RMS = -10089.8745336952 0.0000015791 after 9203 LBFGS steps Proposed step size: 0.0000012920 New energy: -10089.8745336374 LBFGS step = 0.000001292 Function value and RMS = -10089.8745336374 0.0000012253 after 9204 LBFGS steps Proposed step size: 0.0000015490 New energy: -10089.8745337054 LBFGS step = 0.000001549 Function value and RMS = -10089.8745337054 0.0000019803 after 9205 LBFGS steps Proposed step size: 0.0000022699 New energy: -10089.8745336784 LBFGS step = 0.000002270 Function value and RMS = -10089.8745336784 0.0000020525 after 9206 LBFGS steps Proposed step size: 0.0000023937 New energy: -10089.8745337063 LBFGS step = 0.000002394 Function value and RMS = -10089.8745337063 0.0000016381 after 9207 LBFGS steps Proposed step size: 0.0000067050 New energy: -10089.8745336942 LBFGS step = 0.000006705 Function value and RMS = -10089.8745336942 0.0000031688 after 9208 LBFGS steps Proposed step size: 0.0000031715 New energy: -10089.8745336430 LBFGS step = 0.000003171 Function value and RMS = -10089.8745336430 0.0000017939 after 9209 LBFGS steps Proposed step size: 0.0000000860 New energy: -10089.8745336356 LBFGS step = 0.000000086 Function value and RMS = -10089.8745336356 0.0000014236 after 9210 LBFGS steps Proposed step size: 0.0000026503 New energy: -10089.8745336859 LBFGS step = 0.000002650 Function value and RMS = -10089.8745336859 0.0000016604 after 9211 LBFGS steps Proposed step size: 0.0000043076 New energy: -10089.8745336970 LBFGS step = 0.000004308 Function value and RMS = -10089.8745336970 0.0000038914 after 9212 LBFGS steps Proposed step size: 0.0000000845 New energy: -10089.8745336691 LBFGS step = 0.000000085 Function value and RMS = -10089.8745336691 0.0000016068 after 9213 LBFGS steps Proposed step size: 0.0000012214 New energy: -10089.8745336551 LBFGS step = 0.000001221 Function value and RMS = -10089.8745336551 0.0000011430 after 9214 LBFGS steps Proposed step size: 0.0000033310 New energy: -10089.8745336635 LBFGS step = 0.000003331 Function value and RMS = -10089.8745336635 0.0000015970 after 9215 LBFGS steps Proposed step size: 0.0000039172 New energy: -10089.8745336169 LBFGS step = 0.000003917 Function value and RMS = -10089.8745336169 0.0000016860 after 9216 LBFGS steps Proposed step size: 0.0000067475 New energy: -10089.8745336821 LBFGS step = 0.000006747 Function value and RMS = -10089.8745336821 0.0000054628 after 9217 LBFGS steps Proposed step size: 0.0000026301 New energy: -10089.8745336998 LBFGS step = 0.000002630 Function value and RMS = -10089.8745336998 0.0000015383 after 9218 LBFGS steps Proposed step size: 0.0000001864 New energy: -10089.8745336849 LBFGS step = 0.000000186 Function value and RMS = -10089.8745336849 0.0000010177 after 9219 LBFGS steps Proposed step size: 0.0000014737 New energy: -10089.8745337101 LBFGS step = 0.000001474 Function value and RMS = -10089.8745337101 0.0000013564 after 9220 LBFGS steps Proposed step size: 0.0000027610 New energy: -10089.8745336626 LBFGS step = 0.000002761 Function value and RMS = -10089.8745336626 0.0000021881 after 9221 LBFGS steps Proposed step size: 0.0000050286 New energy: -10089.8745336840 LBFGS step = 0.000005029 Function value and RMS = -10089.8745336840 0.0000017705 after 9222 LBFGS steps Proposed step size: 0.0000041341 New energy: -10089.8745336859 LBFGS step = 0.000004134 Function value and RMS = -10089.8745336859 0.0000015320 after 9223 LBFGS steps Proposed step size: 0.0000068211 New energy: -10089.8745336570 LBFGS step = 0.000006821 Function value and RMS = -10089.8745336570 0.0000027031 after 9224 LBFGS steps Proposed step size: 0.0000010057 New energy: -10089.8745336989 LBFGS step = 0.000001006 Function value and RMS = -10089.8745336989 0.0000016334 after 9225 LBFGS steps Proposed step size: 0.0000007852 New energy: -10089.8745336952 LBFGS step = 0.000000785 Function value and RMS = -10089.8745336952 0.0000016380 after 9226 LBFGS steps Proposed step size: 0.0000036955 New energy: -10089.8745337017 LBFGS step = 0.000003696 Function value and RMS = -10089.8745337017 0.0000019432 after 9227 LBFGS steps Proposed step size: 0.0000058734 New energy: -10089.8745336672 LBFGS step = 0.000005873 Function value and RMS = -10089.8745336672 0.0000041802 after 9228 LBFGS steps Proposed step size: 0.0000009924 New energy: -10089.8745336989 LBFGS step = 0.000000992 Function value and RMS = -10089.8745336989 0.0000016138 after 9229 LBFGS steps Proposed step size: 0.0000020556 New energy: -10089.8745336570 LBFGS step = 0.000002056 Function value and RMS = -10089.8745336570 0.0000012368 after 9230 LBFGS steps Proposed step size: 0.0000035739 New energy: -10089.8745336691 LBFGS step = 0.000003574 Function value and RMS = -10089.8745336691 0.0000016191 after 9231 LBFGS steps Proposed step size: 0.0000040921 New energy: -10089.8745336337 LBFGS step = 0.000004092 Function value and RMS = -10089.8745336337 0.0000017390 after 9232 LBFGS steps Proposed step size: 0.0000100020 New energy: -10089.8745336113 LBFGS step = 0.000010002 Function value and RMS = -10089.8745336113 0.0000070220 after 9233 LBFGS steps Proposed step size: 0.0000015282 New energy: -10089.8745336914 LBFGS step = 0.000001528 Function value and RMS = -10089.8745336914 0.0000014969 after 9234 LBFGS steps Proposed step size: 0.0000002839 New energy: -10089.8745336430 LBFGS step = 0.000000284 Function value and RMS = -10089.8745336430 0.0000011422 after 9235 LBFGS steps Proposed step size: 0.0000018979 New energy: -10089.8745336877 LBFGS step = 0.000001898 Function value and RMS = -10089.8745336877 0.0000014977 after 9236 LBFGS steps Proposed step size: 0.0000039933 New energy: -10089.8745337073 LBFGS step = 0.000003993 Function value and RMS = -10089.8745337073 0.0000018865 after 9237 LBFGS steps Proposed step size: 0.0000106077 New energy: -10089.8745336598 LBFGS step = 0.000010608 Function value and RMS = -10089.8745336598 0.0000048197 after 9238 LBFGS steps Proposed step size: 0.0000007714 New energy: -10089.8745337231 LBFGS step = 0.000000771 Function value and RMS = -10089.8745337231 0.0000012863 after 9239 LBFGS steps Proposed step size: 0.0000003669 New energy: -10089.8745337036 LBFGS step = 0.000000367 Function value and RMS = -10089.8745337036 0.0000012355 after 9240 LBFGS steps Proposed step size: 0.0000029385 New energy: -10089.8745337082 LBFGS step = 0.000002939 Function value and RMS = -10089.8745337082 0.0000017020 after 9241 LBFGS steps Proposed step size: 0.0000060023 New energy: -10089.8745336486 LBFGS step = 0.000006002 Function value and RMS = -10089.8745336486 0.0000045030 after 9242 LBFGS steps Proposed step size: 0.0000019114 New energy: -10089.8745336486 LBFGS step = 0.000001911 Function value and RMS = -10089.8745336486 0.0000017067 after 9243 LBFGS steps Proposed step size: 0.0000019443 New energy: -10089.8745336449 LBFGS step = 0.000001944 Function value and RMS = -10089.8745336449 0.0000012888 after 9244 LBFGS steps Proposed step size: 0.0000031605 New energy: -10089.8745337129 LBFGS step = 0.000003160 Function value and RMS = -10089.8745337129 0.0000016197 after 9245 LBFGS steps Proposed step size: 0.0000049575 New energy: -10089.8745336784 LBFGS step = 0.000004957 Function value and RMS = -10089.8745336784 0.0000020316 after 9246 LBFGS steps Proposed step size: 0.0000104468 New energy: -10089.8745336840 LBFGS step = 0.000010447 Function value and RMS = -10089.8745336840 0.0000054341 after 9247 LBFGS steps Proposed step size: 0.0000015909 New energy: -10089.8745337185 LBFGS step = 0.000001591 Function value and RMS = -10089.8745337185 0.0000014963 after 9248 LBFGS steps Proposed step size: 0.0000004303 New energy: -10089.8745336281 LBFGS step = 0.000000430 Function value and RMS = -10089.8745336281 0.0000012580 after 9249 LBFGS steps Proposed step size: 0.0000014952 New energy: -10089.8745336458 LBFGS step = 0.000001495 Function value and RMS = -10089.8745336458 0.0000016253 after 9250 LBFGS steps Proposed step size: 0.0000040675 New energy: -10089.8745336197 LBFGS step = 0.000004067 Function value and RMS = -10089.8745336197 0.0000022392 after 9251 LBFGS steps Proposed step size: 0.0000090221 New energy: -10089.8745336412 LBFGS step = 0.000009022 Function value and RMS = -10089.8745336412 0.0000033969 after 9252 LBFGS steps Proposed step size: 0.0000007700 New energy: -10089.8745336719 LBFGS step = 0.000000770 Function value and RMS = -10089.8745336719 0.0000013754 after 9253 LBFGS steps Proposed step size: 0.0000016645 New energy: -10089.8745336635 LBFGS step = 0.000001664 Function value and RMS = -10089.8745336635 0.0000014538 after 9254 LBFGS steps Proposed step size: 0.0000025795 New energy: -10089.8745336868 LBFGS step = 0.000002580 Function value and RMS = -10089.8745336868 0.0000018053 after 9255 LBFGS steps Proposed step size: 0.0000060540 New energy: -10089.8745337576 LBFGS step = 0.000006054 Function value and RMS = -10089.8745337576 0.0000037883 after 9256 LBFGS steps Proposed step size: 0.0000036336 New energy: -10089.8745336328 LBFGS step = 0.000003634 Function value and RMS = -10089.8745336328 0.0000017474 after 9257 LBFGS steps Proposed step size: 0.0000013170 New energy: -10089.8745336588 LBFGS step = 0.000001317 Function value and RMS = -10089.8745336588 0.0000013944 after 9258 LBFGS steps Proposed step size: 0.0000026160 New energy: -10089.8745337157 LBFGS step = 0.000002616 Function value and RMS = -10089.8745337157 0.0000018030 after 9259 LBFGS steps Proposed step size: 0.0000043626 New energy: -10089.8745337529 LBFGS step = 0.000004363 Function value and RMS = -10089.8745337529 0.0000027139 after 9260 LBFGS steps Proposed step size: 0.0000051764 New energy: -10089.8745336374 LBFGS step = 0.000005176 Function value and RMS = -10089.8745336374 0.0000018531 after 9261 LBFGS steps Proposed step size: 0.0000034084 New energy: -10089.8745337036 LBFGS step = 0.000003408 Function value and RMS = -10089.8745337036 0.0000014175 after 9262 LBFGS steps Proposed step size: 0.0000049386 New energy: -10089.8745337119 LBFGS step = 0.000004939 Function value and RMS = -10089.8745337119 0.0000024311 after 9263 LBFGS steps Proposed step size: 0.0000026127 New energy: -10089.8745336598 LBFGS step = 0.000002613 Function value and RMS = -10089.8745336598 0.0000023553 after 9264 LBFGS steps Proposed step size: 0.0000018235 New energy: -10089.8745336533 LBFGS step = 0.000001824 Function value and RMS = -10089.8745336533 0.0000019508 after 9265 LBFGS steps Proposed step size: 0.0000057033 New energy: -10089.8745336849 LBFGS step = 0.000005703 Function value and RMS = -10089.8745336849 0.0000028276 after 9266 LBFGS steps Proposed step size: 0.0000037873 New energy: -10089.8745336672 LBFGS step = 0.000003787 Function value and RMS = -10089.8745336672 0.0000025823 after 9267 LBFGS steps Proposed step size: 0.0000005095 New energy: -10089.8745336989 LBFGS step = 0.000000510 Function value and RMS = -10089.8745336989 0.0000018612 after 9268 LBFGS steps Proposed step size: 0.0000045536 New energy: -10089.8745336840 LBFGS step = 0.000004554 Function value and RMS = -10089.8745336840 0.0000015279 after 9269 LBFGS steps Proposed step size: 0.0000035431 New energy: -10089.8745335862 LBFGS step = 0.000003543 Function value and RMS = -10089.8745335862 0.0000020637 after 9270 LBFGS steps Proposed step size: 0.0000067212 New energy: -10089.8745337082 LBFGS step = 0.000006721 Function value and RMS = -10089.8745337082 0.0000017933 after 9271 LBFGS steps Proposed step size: 0.0000058865 New energy: -10089.8745337147 LBFGS step = 0.000005886 Function value and RMS = -10089.8745337147 0.0000028326 after 9272 LBFGS steps Proposed step size: 0.0000051023 New energy: -10089.8745336588 LBFGS step = 0.000005102 Function value and RMS = -10089.8745336588 0.0000017930 after 9273 LBFGS steps Proposed step size: 0.0000005718 New energy: -10089.8745336607 LBFGS step = 0.000000572 Function value and RMS = -10089.8745336607 0.0000014942 after 9274 LBFGS steps Proposed step size: 0.0000016672 New energy: -10089.8745336216 LBFGS step = 0.000001667 Function value and RMS = -10089.8745336216 0.0000018196 after 9275 LBFGS steps Proposed step size: 0.0000053045 New energy: -10089.8745337185 LBFGS step = 0.000005305 Function value and RMS = -10089.8745337185 0.0000040826 after 9276 LBFGS steps Proposed step size: 0.0000018642 New energy: -10089.8745336458 LBFGS step = 0.000001864 Function value and RMS = -10089.8745336458 0.0000017660 after 9277 LBFGS steps Proposed step size: 0.0000038474 New energy: -10089.8745336756 LBFGS step = 0.000003847 Function value and RMS = -10089.8745336756 0.0000015063 after 9278 LBFGS steps Proposed step size: 0.0000043192 New energy: -10089.8745336905 LBFGS step = 0.000004319 Function value and RMS = -10089.8745336905 0.0000018388 after 9279 LBFGS steps Proposed step size: 0.0000063875 New energy: -10089.8745336821 LBFGS step = 0.000006388 Function value and RMS = -10089.8745336821 0.0000024686 after 9280 LBFGS steps Proposed step size: 0.0000119265 New energy: -10089.8745336309 LBFGS step = 0.000011927 Function value and RMS = -10089.8745336309 0.0000051907 after 9281 LBFGS steps Proposed step size: 0.0000039314 New energy: -10089.8745335843 LBFGS step = 0.000003931 Function value and RMS = -10089.8745335843 0.0000014389 after 9282 LBFGS steps Proposed step size: 0.0000010494 New energy: -10089.8745335909 LBFGS step = 0.000001049 Function value and RMS = -10089.8745335909 0.0000013542 after 9283 LBFGS steps Proposed step size: 0.0000011191 New energy: -10089.8745336868 LBFGS step = 0.000001119 Function value and RMS = -10089.8745336868 0.0000018575 after 9284 LBFGS steps Proposed step size: 0.0000050507 New energy: -10089.8745336588 LBFGS step = 0.000005051 Function value and RMS = -10089.8745336588 0.0000036629 after 9285 LBFGS steps Proposed step size: 0.0000064180 New energy: -10089.8745336467 LBFGS step = 0.000006418 Function value and RMS = -10089.8745336467 0.0000019390 after 9286 LBFGS steps Proposed step size: 0.0000058704 New energy: -10089.8745336644 LBFGS step = 0.000005870 Function value and RMS = -10089.8745336644 0.0000015196 after 9287 LBFGS steps Proposed step size: 0.0000068829 New energy: -10089.8745337175 LBFGS step = 0.000006883 Function value and RMS = -10089.8745337175 0.0000021286 after 9288 LBFGS steps Proposed step size: 0.0000067593 New energy: -10089.8745336169 LBFGS step = 0.000006759 Function value and RMS = -10089.8745336169 0.0000035350 after 9289 LBFGS steps Proposed step size: 0.0000008252 New energy: -10089.8745336989 LBFGS step = 0.000000825 Function value and RMS = -10089.8745336989 0.0000019813 after 9290 LBFGS steps Proposed step size: 0.0000005152 New energy: -10089.8745336672 LBFGS step = 0.000000515 Function value and RMS = -10089.8745336672 0.0000016080 after 9291 LBFGS steps Proposed step size: 0.0000015584 New energy: -10089.8745336803 LBFGS step = 0.000001558 Function value and RMS = -10089.8745336803 0.0000018238 after 9292 LBFGS steps Proposed step size: 0.0000067774 New energy: -10089.8745336663 LBFGS step = 0.000006777 Function value and RMS = -10089.8745336663 0.0000041246 after 9293 LBFGS steps Proposed step size: 0.0000041465 New energy: -10089.8745336458 LBFGS step = 0.000004147 Function value and RMS = -10089.8745336458 0.0000017078 after 9294 LBFGS steps Proposed step size: 0.0000030176 New energy: -10089.8745336477 LBFGS step = 0.000003018 Function value and RMS = -10089.8745336477 0.0000014666 after 9295 LBFGS steps Proposed step size: 0.0000052930 New energy: -10089.8745336374 LBFGS step = 0.000005293 Function value and RMS = -10089.8745336374 0.0000018127 after 9296 LBFGS steps Proposed step size: 0.0000063747 New energy: -10089.8745336551 LBFGS step = 0.000006375 Function value and RMS = -10089.8745336551 0.0000037318 after 9297 LBFGS steps Proposed step size: 0.0000027223 New energy: -10089.8745337045 LBFGS step = 0.000002722 Function value and RMS = -10089.8745337045 0.0000019683 after 9298 LBFGS steps Proposed step size: 0.0000018125 New energy: -10089.8745336961 LBFGS step = 0.000001813 Function value and RMS = -10089.8745336961 0.0000015003 after 9299 LBFGS steps Proposed step size: 0.0000019737 New energy: -10089.8745336607 LBFGS step = 0.000001974 Function value and RMS = -10089.8745336607 0.0000018203 after 9300 LBFGS steps Proposed step size: 0.0000058257 New energy: -10089.8745336877 LBFGS step = 0.000005826 Function value and RMS = -10089.8745336877 0.0000032885 after 9301 LBFGS steps Proposed step size: 0.0000056378 New energy: -10089.8745336523 LBFGS step = 0.000005638 Function value and RMS = -10089.8745336523 0.0000019688 after 9302 LBFGS steps Proposed step size: 0.0000028290 New energy: -10089.8745336430 LBFGS step = 0.000002829 Function value and RMS = -10089.8745336430 0.0000014950 after 9303 LBFGS steps Proposed step size: 0.0000059569 New energy: -10089.8745336393 LBFGS step = 0.000005957 Function value and RMS = -10089.8745336393 0.0000022365 after 9304 LBFGS steps Proposed step size: 0.0000051710 New energy: -10089.8745336756 LBFGS step = 0.000005171 Function value and RMS = -10089.8745336756 0.0000032283 after 9305 LBFGS steps Proposed step size: 0.0000013914 New energy: -10089.8745336654 LBFGS step = 0.000001391 Function value and RMS = -10089.8745336654 0.0000020180 after 9306 LBFGS steps Proposed step size: 0.0000044731 New energy: -10089.8745337250 LBFGS step = 0.000004473 Function value and RMS = -10089.8745337250 0.0000016467 after 9307 LBFGS steps Proposed step size: 0.0000029234 New energy: -10089.8745337231 LBFGS step = 0.000002923 Function value and RMS = -10089.8745337231 0.0000018390 after 9308 LBFGS steps Proposed step size: 0.0000131521 New energy: -10089.8745336710 LBFGS step = 0.000013152 Function value and RMS = -10089.8745336710 0.0000058340 after 9309 LBFGS steps Proposed step size: 0.0000012262 New energy: -10089.8745337101 LBFGS step = 0.000001226 Function value and RMS = -10089.8745337101 0.0000017049 after 9310 LBFGS steps Proposed step size: 0.0000001560 New energy: -10089.8745336682 LBFGS step = 0.000000156 Function value and RMS = -10089.8745336682 0.0000014063 after 9311 LBFGS steps Proposed step size: 0.0000031685 New energy: -10089.8745336803 LBFGS step = 0.000003168 Function value and RMS = -10089.8745336803 0.0000018296 after 9312 LBFGS steps Proposed step size: 0.0000070119 New energy: -10089.8745337082 LBFGS step = 0.000007012 Function value and RMS = -10089.8745337082 0.0000044193 after 9313 LBFGS steps Proposed step size: 0.0000027421 New energy: -10089.8745337054 LBFGS step = 0.000002742 Function value and RMS = -10089.8745337054 0.0000020196 after 9314 LBFGS steps Proposed step size: 0.0000039834 New energy: -10089.8745337119 LBFGS step = 0.000003983 Function value and RMS = -10089.8745337119 0.0000014376 after 9315 LBFGS steps Proposed step size: 0.0000037617 New energy: -10089.8745336616 LBFGS step = 0.000003762 Function value and RMS = -10089.8745336616 0.0000016807 after 9316 LBFGS steps Proposed step size: 0.0000060093 New energy: -10089.8745336784 LBFGS step = 0.000006009 Function value and RMS = -10089.8745336784 0.0000019776 after 9317 LBFGS steps Proposed step size: 0.0000137341 New energy: -10089.8745336672 LBFGS step = 0.000013734 Function value and RMS = -10089.8745336672 0.0000077333 after 9318 LBFGS steps Proposed step size: 0.0000043986 New energy: -10089.8745337259 LBFGS step = 0.000004399 Function value and RMS = -10089.8745337259 0.0000015952 after 9319 LBFGS steps Proposed step size: 0.0000005822 New energy: -10089.8745336840 LBFGS step = 0.000000582 Function value and RMS = -10089.8745336840 0.0000012464 after 9320 LBFGS steps Proposed step size: 0.0000017458 New energy: -10089.8745337175 LBFGS step = 0.000001746 Function value and RMS = -10089.8745337175 0.0000016015 after 9321 LBFGS steps Proposed step size: 0.0000046745 New energy: -10089.8745336588 LBFGS step = 0.000004674 Function value and RMS = -10089.8745336588 0.0000020290 after 9322 LBFGS steps Proposed step size: 0.0000130502 New energy: -10089.8745336561 LBFGS step = 0.000013050 Function value and RMS = -10089.8745336561 0.0000058015 after 9323 LBFGS steps Proposed step size: 0.0000008601 New energy: -10089.8745336616 LBFGS step = 0.000000860 Function value and RMS = -10089.8745336616 0.0000014254 after 9324 LBFGS steps Proposed step size: 0.0000008639 New energy: -10089.8745336765 LBFGS step = 0.000000864 Function value and RMS = -10089.8745336765 0.0000012233 after 9325 LBFGS steps Proposed step size: 0.0000034542 New energy: -10089.8745336803 LBFGS step = 0.000003454 Function value and RMS = -10089.8745336803 0.0000015952 after 9326 LBFGS steps Proposed step size: 0.0000044659 New energy: -10089.8745336896 LBFGS step = 0.000004466 Function value and RMS = -10089.8745336896 0.0000026130 after 9327 LBFGS steps Proposed step size: 0.0000060712 New energy: -10089.8745336868 LBFGS step = 0.000006071 Function value and RMS = -10089.8745336868 0.0000017628 after 9328 LBFGS steps Proposed step size: 0.0000016127 New energy: -10089.8745335927 LBFGS step = 0.000001613 Function value and RMS = -10089.8745335927 0.0000013018 after 9329 LBFGS steps Proposed step size: 0.0000030333 New energy: -10089.8745336235 LBFGS step = 0.000003033 Function value and RMS = -10089.8745336235 0.0000021531 after 9330 LBFGS steps Proposed step size: 0.0000032069 New energy: -10089.8745335983 LBFGS step = 0.000003207 Function value and RMS = -10089.8745335983 0.0000024523 after 9331 LBFGS steps Proposed step size: 0.0000022533 New energy: -10089.8745336439 LBFGS step = 0.000002253 Function value and RMS = -10089.8745336439 0.0000018183 after 9332 LBFGS steps Proposed step size: 0.0000076551 New energy: -10089.8745337026 LBFGS step = 0.000007655 Function value and RMS = -10089.8745337026 0.0000020842 after 9333 LBFGS steps Proposed step size: 0.0000039834 New energy: -10089.8745336039 LBFGS step = 0.000003983 Function value and RMS = -10089.8745336039 0.0000026366 after 9334 LBFGS steps Proposed step size: 0.0000016323 New energy: -10089.8745336505 LBFGS step = 0.000001632 Function value and RMS = -10089.8745336505 0.0000021238 after 9335 LBFGS steps Proposed step size: 0.0000078929 New energy: -10089.8745336691 LBFGS step = 0.000007893 Function value and RMS = -10089.8745336691 0.0000022344 after 9336 LBFGS steps Proposed step size: 0.0000039826 New energy: -10089.8745337063 LBFGS step = 0.000003983 Function value and RMS = -10089.8745337063 0.0000032680 after 9337 LBFGS steps Proposed step size: 0.0000002275 New energy: -10089.8745336533 LBFGS step = 0.000000228 Function value and RMS = -10089.8745336533 0.0000019471 after 9338 LBFGS steps Proposed step size: 0.0000032238 New energy: -10089.8745336896 LBFGS step = 0.000003224 Function value and RMS = -10089.8745336896 0.0000014701 after 9339 LBFGS steps Proposed step size: 0.0000042172 New energy: -10089.8745337119 LBFGS step = 0.000004217 Function value and RMS = -10089.8745337119 0.0000018104 after 9340 LBFGS steps Proposed step size: 0.0000078912 New energy: -10089.8745336896 LBFGS step = 0.000007891 Function value and RMS = -10089.8745336896 0.0000022627 after 9341 LBFGS steps Proposed step size: 0.0000173448 New energy: -10089.8745337343 LBFGS step = 0.000017345 Function value and RMS = -10089.8745337343 0.0000106468 after 9342 LBFGS steps Proposed step size: 0.0000060279 New energy: -10089.8745336616 LBFGS step = 0.000006028 Function value and RMS = -10089.8745336616 0.0000015793 after 9343 LBFGS steps Proposed step size: 0.0000001369 New energy: -10089.8745336914 LBFGS step = 0.000000137 Function value and RMS = -10089.8745336914 0.0000012880 after 9344 LBFGS steps Proposed step size: 0.0000029262 New energy: -10089.8745336682 LBFGS step = 0.000002926 Function value and RMS = -10089.8745336682 0.0000017128 after 9345 LBFGS steps Proposed step size: 0.0000054883 New energy: -10089.8745336635 LBFGS step = 0.000005488 Function value and RMS = -10089.8745336635 0.0000032196 after 9346 LBFGS steps Proposed step size: 0.0000053112 New energy: -10089.8745336598 LBFGS step = 0.000005311 Function value and RMS = -10089.8745336598 0.0000019939 after 9347 LBFGS steps Proposed step size: 0.0000058727 New energy: -10089.8745336588 LBFGS step = 0.000005873 Function value and RMS = -10089.8745336588 0.0000015200 after 9348 LBFGS steps Proposed step size: 0.0000059589 New energy: -10089.8745336402 LBFGS step = 0.000005959 Function value and RMS = -10089.8745336402 0.0000022100 after 9349 LBFGS steps Proposed step size: 0.0000066026 New energy: -10089.8745336775 LBFGS step = 0.000006603 Function value and RMS = -10089.8745336775 0.0000025172 after 9350 LBFGS steps Proposed step size: 0.0000028923 New energy: -10089.8745336812 LBFGS step = 0.000002892 Function value and RMS = -10089.8745336812 0.0000018287 after 9351 LBFGS steps Proposed step size: 0.0000033844 New energy: -10089.8745335992 LBFGS step = 0.000003384 Function value and RMS = -10089.8745335992 0.0000019638 after 9352 LBFGS steps Proposed step size: 0.0000033559 New energy: -10089.8745336393 LBFGS step = 0.000003356 Function value and RMS = -10089.8745336393 0.0000024488 after 9353 LBFGS steps Proposed step size: 0.0000025228 New energy: -10089.8745336309 LBFGS step = 0.000002523 Function value and RMS = -10089.8745336309 0.0000019396 after 9354 LBFGS steps Proposed step size: 0.0000094053 New energy: -10089.8745336374 LBFGS step = 0.000009405 Function value and RMS = -10089.8745336374 0.0000021954 after 9355 LBFGS steps Proposed step size: 0.0000051333 New energy: -10089.8745336290 LBFGS step = 0.000005133 Function value and RMS = -10089.8745336290 0.0000028473 after 9356 LBFGS steps Proposed step size: 0.0000004368 New energy: -10089.8745336886 LBFGS step = 0.000000437 Function value and RMS = -10089.8745336886 0.0000017746 after 9357 LBFGS steps Proposed step size: 0.0000032244 New energy: -10089.8745336551 LBFGS step = 0.000003224 Function value and RMS = -10089.8745336551 0.0000014528 after 9358 LBFGS steps Proposed step size: 0.0000032263 New energy: -10089.8745336942 LBFGS step = 0.000003226 Function value and RMS = -10089.8745336942 0.0000017145 after 9359 LBFGS steps Proposed step size: 0.0000099299 New energy: -10089.8745337166 LBFGS step = 0.000009930 Function value and RMS = -10089.8745337166 0.0000046182 after 9360 LBFGS steps Proposed step size: 0.0000032124 New energy: -10089.8745335909 LBFGS step = 0.000003212 Function value and RMS = -10089.8745335909 0.0000016900 after 9361 LBFGS steps Proposed step size: 0.0000017588 New energy: -10089.8745336318 LBFGS step = 0.000001759 Function value and RMS = -10089.8745336318 0.0000013706 after 9362 LBFGS steps Proposed step size: 0.0000039450 New energy: -10089.8745336654 LBFGS step = 0.000003945 Function value and RMS = -10089.8745336654 0.0000017079 after 9363 LBFGS steps Proposed step size: 0.0000056724 New energy: -10089.8745336654 LBFGS step = 0.000005672 Function value and RMS = -10089.8745336654 0.0000027250 after 9364 LBFGS steps Proposed step size: 0.0000099912 New energy: -10089.8745336458 LBFGS step = 0.000009991 Function value and RMS = -10089.8745336458 0.0000020291 after 9365 LBFGS steps Proposed step size: 0.0000025296 New energy: -10089.8745336970 LBFGS step = 0.000002530 Function value and RMS = -10089.8745336970 0.0000016072 after 9366 LBFGS steps Proposed step size: 0.0000020983 New energy: -10089.8745336942 LBFGS step = 0.000002098 Function value and RMS = -10089.8745336942 0.0000017403 after 9367 LBFGS steps Proposed step size: 0.0000030661 New energy: -10089.8745337212 LBFGS step = 0.000003066 Function value and RMS = -10089.8745337212 0.0000021016 after 9368 LBFGS steps Proposed step size: 0.0000071870 New energy: -10089.8745336849 LBFGS step = 0.000007187 Function value and RMS = -10089.8745336849 0.0000020813 after 9369 LBFGS steps Proposed step size: 0.0000057557 New energy: -10089.8745336309 LBFGS step = 0.000005756 Function value and RMS = -10089.8745336309 0.0000023372 after 9370 LBFGS steps Proposed step size: 0.0000022709 New energy: -10089.8745336365 LBFGS step = 0.000002271 Function value and RMS = -10089.8745336365 0.0000017819 after 9371 LBFGS steps Proposed step size: 0.0000039972 New energy: -10089.8745336076 LBFGS step = 0.000003997 Function value and RMS = -10089.8745336076 0.0000017022 after 9372 LBFGS steps Proposed step size: 0.0000049853 New energy: -10089.8745336737 LBFGS step = 0.000004985 Function value and RMS = -10089.8745336737 0.0000024083 after 9373 LBFGS steps Proposed step size: 0.0000051423 New energy: -10089.8745335964 LBFGS step = 0.000005142 Function value and RMS = -10089.8745335964 0.0000019326 after 9374 LBFGS steps Proposed step size: 0.0000049202 New energy: -10089.8745336849 LBFGS step = 0.000004920 Function value and RMS = -10089.8745336849 0.0000018859 after 9375 LBFGS steps Proposed step size: 0.0000024319 New energy: -10089.8745336700 LBFGS step = 0.000002432 Function value and RMS = -10089.8745336700 0.0000016786 after 9376 LBFGS steps Proposed step size: 0.0000038988 New energy: -10089.8745336980 LBFGS step = 0.000003899 Function value and RMS = -10089.8745336980 0.0000019343 after 9377 LBFGS steps Proposed step size: 0.0000057238 New energy: -10089.8745336784 LBFGS step = 0.000005724 Function value and RMS = -10089.8745336784 0.0000026938 after 9378 LBFGS steps Proposed step size: 0.0000015191 New energy: -10089.8745336290 LBFGS step = 0.000001519 Function value and RMS = -10089.8745336290 0.0000016350 after 9379 LBFGS steps Proposed step size: 0.0000033095 New energy: -10089.8745336803 LBFGS step = 0.000003309 Function value and RMS = -10089.8745336803 0.0000016376 after 9380 LBFGS steps Proposed step size: 0.0000038114 New energy: -10089.8745336849 LBFGS step = 0.000003811 Function value and RMS = -10089.8745336849 0.0000019652 after 9381 LBFGS steps Proposed step size: 0.0000082811 New energy: -10089.8745336281 LBFGS step = 0.000008281 Function value and RMS = -10089.8745336281 0.0000034176 after 9382 LBFGS steps Proposed step size: 0.0000012744 New energy: -10089.8745336877 LBFGS step = 0.000001274 Function value and RMS = -10089.8745336877 0.0000015143 after 9383 LBFGS steps Proposed step size: 0.0000008889 New energy: -10089.8745337212 LBFGS step = 0.000000889 Function value and RMS = -10089.8745337212 0.0000015382 after 9384 LBFGS steps Proposed step size: 0.0000028067 New energy: -10089.8745336039 LBFGS step = 0.000002807 Function value and RMS = -10089.8745336039 0.0000018922 after 9385 LBFGS steps Proposed step size: 0.0000064365 New energy: -10089.8745336048 LBFGS step = 0.000006437 Function value and RMS = -10089.8745336048 0.0000035052 after 9386 LBFGS steps Proposed step size: 0.0000057149 New energy: -10089.8745336840 LBFGS step = 0.000005715 Function value and RMS = -10089.8745336840 0.0000017993 after 9387 LBFGS steps Proposed step size: 0.0000039326 New energy: -10089.8745336756 LBFGS step = 0.000003933 Function value and RMS = -10089.8745336756 0.0000014423 after 9388 LBFGS steps Proposed step size: 0.0000051342 New energy: -10089.8745336356 LBFGS step = 0.000005134 Function value and RMS = -10089.8745336356 0.0000020178 after 9389 LBFGS steps Proposed step size: 0.0000064624 New energy: -10089.8745336430 LBFGS step = 0.000006462 Function value and RMS = -10089.8745336430 0.0000034535 after 9390 LBFGS steps Proposed step size: 0.0000021280 New energy: -10089.8745336477 LBFGS step = 0.000002128 Function value and RMS = -10089.8745336477 0.0000019297 after 9391 LBFGS steps Proposed step size: 0.0000031425 New energy: -10089.8745337147 LBFGS step = 0.000003142 Function value and RMS = -10089.8745337147 0.0000016618 after 9392 LBFGS steps Proposed step size: 0.0000033617 New energy: -10089.8745336803 LBFGS step = 0.000003362 Function value and RMS = -10089.8745336803 0.0000020343 after 9393 LBFGS steps Proposed step size: 0.0000088644 New energy: -10089.8745336793 LBFGS step = 0.000008864 Function value and RMS = -10089.8745336793 0.0000038241 after 9394 LBFGS steps Proposed step size: 0.0000061386 New energy: -10089.8745336486 LBFGS step = 0.000006139 Function value and RMS = -10089.8745336486 0.0000018926 after 9395 LBFGS steps Proposed step size: 0.0000022458 New energy: -10089.8745336654 LBFGS step = 0.000002246 Function value and RMS = -10089.8745336654 0.0000015339 after 9396 LBFGS steps Proposed step size: 0.0000043024 New energy: -10089.8745336886 LBFGS step = 0.000004302 Function value and RMS = -10089.8745336886 0.0000021751 after 9397 LBFGS steps Proposed step size: 0.0000058540 New energy: -10089.8745336207 LBFGS step = 0.000005854 Function value and RMS = -10089.8745336207 0.0000032561 after 9398 LBFGS steps Proposed step size: 0.0000029683 New energy: -10089.8745336225 LBFGS step = 0.000002968 Function value and RMS = -10089.8745336225 0.0000020882 after 9399 LBFGS steps Proposed step size: 0.0000059062 New energy: -10089.8745336886 LBFGS step = 0.000005906 Function value and RMS = -10089.8745336886 0.0000016793 after 9400 LBFGS steps Proposed step size: 0.0000036148 New energy: -10089.8745337185 LBFGS step = 0.000003615 Function value and RMS = -10089.8745337185 0.0000021201 after 9401 LBFGS steps Proposed step size: 0.0000083016 New energy: -10089.8745335974 LBFGS step = 0.000008302 Function value and RMS = -10089.8745335974 0.0000022664 after 9402 LBFGS steps Proposed step size: 0.0000072222 New energy: -10089.8745336682 LBFGS step = 0.000007222 Function value and RMS = -10089.8745336682 0.0000033407 after 9403 LBFGS steps Proposed step size: 0.0000032627 New energy: -10089.8745336356 LBFGS step = 0.000003263 Function value and RMS = -10089.8745336356 0.0000019358 after 9404 LBFGS steps Proposed step size: 0.0000023429 New energy: -10089.8745336365 LBFGS step = 0.000002343 Function value and RMS = -10089.8745336365 0.0000018079 after 9405 LBFGS steps Proposed step size: 0.0000036100 New energy: -10089.8745336467 LBFGS step = 0.000003610 Function value and RMS = -10089.8745336467 0.0000022434 after 9406 LBFGS steps Proposed step size: 0.0000095334 New energy: -10089.8745336616 LBFGS step = 0.000009533 Function value and RMS = -10089.8745336616 0.0000034474 after 9407 LBFGS steps Proposed step size: 0.0000043693 New energy: -10089.8745336449 LBFGS step = 0.000004369 Function value and RMS = -10089.8745336449 0.0000019230 after 9408 LBFGS steps Proposed step size: 0.0000039775 New energy: -10089.8745336756 LBFGS step = 0.000003977 Function value and RMS = -10089.8745336756 0.0000018788 after 9409 LBFGS steps Proposed step size: 0.0000053075 New energy: -10089.8745336747 LBFGS step = 0.000005308 Function value and RMS = -10089.8745336747 0.0000022003 after 9410 LBFGS steps Proposed step size: 0.0000099520 New energy: -10089.8745336281 LBFGS step = 0.000009952 Function value and RMS = -10089.8745336281 0.0000046166 after 9411 LBFGS steps Proposed step size: 0.0000022083 New energy: -10089.8745336579 LBFGS step = 0.000002208 Function value and RMS = -10089.8745336579 0.0000018555 after 9412 LBFGS steps Proposed step size: 0.0000013625 New energy: -10089.8745336439 LBFGS step = 0.000001363 Function value and RMS = -10089.8745336439 0.0000015402 after 9413 LBFGS steps Proposed step size: 0.0000032863 New energy: -10089.8745336644 LBFGS step = 0.000003286 Function value and RMS = -10089.8745336644 0.0000019075 after 9414 LBFGS steps Proposed step size: 0.0000071091 New energy: -10089.8745336877 LBFGS step = 0.000007109 Function value and RMS = -10089.8745336877 0.0000034893 after 9415 LBFGS steps Proposed step size: 0.0000061577 New energy: -10089.8745337073 LBFGS step = 0.000006158 Function value and RMS = -10089.8745337073 0.0000019061 after 9416 LBFGS steps Proposed step size: 0.0000039219 New energy: -10089.8745336421 LBFGS step = 0.000003922 Function value and RMS = -10089.8745336421 0.0000015230 after 9417 LBFGS steps Proposed step size: 0.0000052435 New energy: -10089.8745336952 LBFGS step = 0.000005243 Function value and RMS = -10089.8745336952 0.0000022930 after 9418 LBFGS steps Proposed step size: 0.0000059029 New energy: -10089.8745336505 LBFGS step = 0.000005903 Function value and RMS = -10089.8745336505 0.0000030330 after 9419 LBFGS steps Proposed step size: 0.0000025620 New energy: -10089.8745337501 LBFGS step = 0.000002562 Function value and RMS = -10089.8745337501 0.0000020218 after 9420 LBFGS steps Proposed step size: 0.0000053859 New energy: -10089.8745336803 LBFGS step = 0.000005386 Function value and RMS = -10089.8745336803 0.0000018518 after 9421 LBFGS steps Proposed step size: 0.0000040945 New energy: -10089.8745336710 LBFGS step = 0.000004094 Function value and RMS = -10089.8745336710 0.0000023539 after 9422 LBFGS steps Proposed step size: 0.0000068967 New energy: -10089.8745337408 LBFGS step = 0.000006897 Function value and RMS = -10089.8745337408 0.0000020950 after 9423 LBFGS steps Proposed step size: 0.0000113114 New energy: -10089.8745336533 LBFGS step = 0.000011311 Function value and RMS = -10089.8745336533 0.0000058878 after 9424 LBFGS steps Proposed step size: 0.0000007212 New energy: -10089.8745337287 LBFGS step = 0.000000721 Function value and RMS = -10089.8745337287 0.0000018430 after 9425 LBFGS steps Proposed step size: 0.0000003428 New energy: -10089.8745336877 LBFGS step = 0.000000343 Function value and RMS = -10089.8745336877 0.0000014414 after 9426 LBFGS steps Proposed step size: 0.0000034375 New energy: -10089.8745336030 LBFGS step = 0.000003438 Function value and RMS = -10089.8745336030 0.0000018455 after 9427 LBFGS steps Proposed step size: 0.0000063272 New energy: -10089.8745336579 LBFGS step = 0.000006327 Function value and RMS = -10089.8745336579 0.0000025781 after 9428 LBFGS steps Proposed step size: 0.0000123052 New energy: -10089.8745336877 LBFGS step = 0.000012305 Function value and RMS = -10089.8745336877 0.0000028773 after 9429 LBFGS steps Proposed step size: 0.0000024059 New energy: -10089.8745336765 LBFGS step = 0.000002406 Function value and RMS = -10089.8745336765 0.0000016085 after 9430 LBFGS steps Proposed step size: 0.0000022332 New energy: -10089.8745336896 LBFGS step = 0.000002233 Function value and RMS = -10089.8745336896 0.0000018790 after 9431 LBFGS steps Proposed step size: 0.0000038791 New energy: -10089.8745336281 LBFGS step = 0.000003879 Function value and RMS = -10089.8745336281 0.0000022478 after 9432 LBFGS steps Proposed step size: 0.0000100816 New energy: -10089.8745336486 LBFGS step = 0.000010082 Function value and RMS = -10089.8745336486 0.0000041376 after 9433 LBFGS steps Proposed step size: 0.0000021652 New energy: -10089.8745336523 LBFGS step = 0.000002165 Function value and RMS = -10089.8745336523 0.0000016775 after 9434 LBFGS steps Proposed step size: 0.0000019075 New energy: -10089.8745336831 LBFGS step = 0.000001907 Function value and RMS = -10089.8745336831 0.0000016312 after 9435 LBFGS steps Proposed step size: 0.0000042246 New energy: -10089.8745336784 LBFGS step = 0.000004225 Function value and RMS = -10089.8745336784 0.0000020338 after 9436 LBFGS steps Proposed step size: 0.0000096092 New energy: -10089.8745337706 LBFGS step = 0.000009609 Function value and RMS = -10089.8745337706 0.0000048874 after 9437 LBFGS steps Proposed step size: 0.0000036751 New energy: -10089.8745336607 LBFGS step = 0.000003675 Function value and RMS = -10089.8745336607 0.0000020639 after 9438 LBFGS steps Proposed step size: 0.0000032235 New energy: -10089.8745335611 LBFGS step = 0.000003224 Function value and RMS = -10089.8745335611 0.0000014979 after 9439 LBFGS steps Proposed step size: 0.0000039284 New energy: -10089.8745336542 LBFGS step = 0.000003928 Function value and RMS = -10089.8745336542 0.0000018127 after 9440 LBFGS steps Proposed step size: 0.0000068429 New energy: -10089.8745337352 LBFGS step = 0.000006843 Function value and RMS = -10089.8745337352 0.0000030204 after 9441 LBFGS steps Proposed step size: 0.0000083624 New energy: -10089.8745336886 LBFGS step = 0.000008362 Function value and RMS = -10089.8745336886 0.0000020140 after 9442 LBFGS steps Proposed step size: 0.0000026447 New energy: -10089.8745337008 LBFGS step = 0.000002645 Function value and RMS = -10089.8745337008 0.0000015369 after 9443 LBFGS steps Proposed step size: 0.0000049760 New energy: -10089.8745336654 LBFGS step = 0.000004976 Function value and RMS = -10089.8745336654 0.0000024971 after 9444 LBFGS steps Proposed step size: 0.0000047696 New energy: -10089.8745337259 LBFGS step = 0.000004770 Function value and RMS = -10089.8745337259 0.0000028935 after 9445 LBFGS steps Proposed step size: 0.0000032143 New energy: -10089.8745337054 LBFGS step = 0.000003214 Function value and RMS = -10089.8745337054 0.0000021250 after 9446 LBFGS steps Proposed step size: 0.0000102239 New energy: -10089.8745336737 LBFGS step = 0.000010224 Function value and RMS = -10089.8745336737 0.0000023915 after 9447 LBFGS steps Proposed step size: 0.0000040610 New energy: -10089.8745336803 LBFGS step = 0.000004061 Function value and RMS = -10089.8745336803 0.0000024663 after 9448 LBFGS steps Proposed step size: 0.0000019572 New energy: -10089.8745335964 LBFGS step = 0.000001957 Function value and RMS = -10089.8745335964 0.0000020937 after 9449 LBFGS steps Proposed step size: 0.0000097144 New energy: -10089.8745336859 LBFGS step = 0.000009714 Function value and RMS = -10089.8745336859 0.0000031784 after 9450 LBFGS steps Proposed step size: 0.0000043830 New energy: -10089.8745336207 LBFGS step = 0.000004383 Function value and RMS = -10089.8745336207 0.0000029942 after 9451 LBFGS steps Proposed step size: 0.0000007732 New energy: -10089.8745336607 LBFGS step = 0.000000773 Function value and RMS = -10089.8745336607 0.0000016813 after 9452 LBFGS steps Proposed step size: 0.0000015316 New energy: -10089.8745337054 LBFGS step = 0.000001532 Function value and RMS = -10089.8745337054 0.0000012506 after 9453 LBFGS steps Proposed step size: 0.0000043925 New energy: -10089.8745336458 LBFGS step = 0.000004393 Function value and RMS = -10089.8745336458 0.0000018020 after 9454 LBFGS steps Proposed step size: 0.0000066903 New energy: -10089.8745336132 LBFGS step = 0.000006690 Function value and RMS = -10089.8745336132 0.0000019820 after 9455 LBFGS steps Proposed step size: 0.0000179241 New energy: -10089.8745336374 LBFGS step = 0.000017924 Function value and RMS = -10089.8745336374 0.0000084366 after 9456 LBFGS steps Proposed step size: 0.0000062872 New energy: -10089.8745337194 LBFGS step = 0.000006287 Function value and RMS = -10089.8745337194 0.0000013311 after 9457 LBFGS steps Proposed step size: 0.0000001551 New energy: -10089.8745336784 LBFGS step = 0.000000155 Function value and RMS = -10089.8745336784 0.0000011392 after 9458 LBFGS steps Proposed step size: 0.0000028087 New energy: -10089.8745337063 LBFGS step = 0.000002809 Function value and RMS = -10089.8745337063 0.0000015526 after 9459 LBFGS steps Proposed step size: 0.0000054858 New energy: -10089.8745337138 LBFGS step = 0.000005486 Function value and RMS = -10089.8745337138 0.0000031105 after 9460 LBFGS steps Proposed step size: 0.0000053724 New energy: -10089.8745336318 LBFGS step = 0.000005372 Function value and RMS = -10089.8745336318 0.0000017262 after 9461 LBFGS steps Proposed step size: 0.0000047485 New energy: -10089.8745336160 LBFGS step = 0.000004748 Function value and RMS = -10089.8745336160 0.0000013680 after 9462 LBFGS steps Proposed step size: 0.0000057614 New energy: -10089.8745335946 LBFGS step = 0.000005761 Function value and RMS = -10089.8745335946 0.0000022071 after 9463 LBFGS steps Proposed step size: 0.0000057596 New energy: -10089.8745337054 LBFGS step = 0.000005760 Function value and RMS = -10089.8745337054 0.0000022950 after 9464 LBFGS steps Proposed step size: 0.0000026610 New energy: -10089.8745336737 LBFGS step = 0.000002661 Function value and RMS = -10089.8745336737 0.0000017300 after 9465 LBFGS steps Proposed step size: 0.0000063927 New energy: -10089.8745336449 LBFGS step = 0.000006393 Function value and RMS = -10089.8745336449 0.0000025805 after 9466 LBFGS steps Proposed step size: 0.0000024339 New energy: -10089.8745336458 LBFGS step = 0.000002434 Function value and RMS = -10089.8745336458 0.0000022421 after 9467 LBFGS steps Proposed step size: 0.0000009627 New energy: -10089.8745336551 LBFGS step = 0.000000963 Function value and RMS = -10089.8745336551 0.0000017926 after 9468 LBFGS steps Proposed step size: 0.0000087045 New energy: -10089.8745336309 LBFGS step = 0.000008704 Function value and RMS = -10089.8745336309 0.0000022916 after 9469 LBFGS steps Proposed step size: 0.0000048438 New energy: -10089.8745336616 LBFGS step = 0.000004844 Function value and RMS = -10089.8745336616 0.0000027793 after 9470 LBFGS steps Proposed step size: 0.0000009793 New energy: -10089.8745336682 LBFGS step = 0.000000979 Function value and RMS = -10089.8745336682 0.0000018441 after 9471 LBFGS steps Proposed step size: 0.0000054513 New energy: -10089.8745336989 LBFGS step = 0.000005451 Function value and RMS = -10089.8745336989 0.0000013904 after 9472 LBFGS steps Proposed step size: 0.0000034951 New energy: -10089.8745336207 LBFGS step = 0.000003495 Function value and RMS = -10089.8745336207 0.0000016048 after 9473 LBFGS steps Proposed step size: 0.0000109369 New energy: -10089.8745336393 LBFGS step = 0.000010937 Function value and RMS = -10089.8745336393 0.0000062603 after 9474 LBFGS steps Proposed step size: 0.0000002933 New energy: -10089.8745336877 LBFGS step = 0.000000293 Function value and RMS = -10089.8745336877 0.0000016343 after 9475 LBFGS steps Proposed step size: 0.0000001689 New energy: -10089.8745336756 LBFGS step = 0.000000169 Function value and RMS = -10089.8745336756 0.0000011444 after 9476 LBFGS steps Proposed step size: 0.0000028222 New energy: -10089.8745336048 LBFGS step = 0.000002822 Function value and RMS = -10089.8745336048 0.0000015646 after 9477 LBFGS steps Proposed step size: 0.0000044264 New energy: -10089.8745336710 LBFGS step = 0.000004426 Function value and RMS = -10089.8745336710 0.0000019547 after 9478 LBFGS steps Proposed step size: 0.0000111305 New energy: -10089.8745336859 LBFGS step = 0.000011131 Function value and RMS = -10089.8745336859 0.0000037737 after 9479 LBFGS steps Proposed step size: 0.0000008435 New energy: -10089.8745336654 LBFGS step = 0.000000844 Function value and RMS = -10089.8745336654 0.0000014097 after 9480 LBFGS steps Proposed step size: 0.0000004926 New energy: -10089.8745336849 LBFGS step = 0.000000493 Function value and RMS = -10089.8745336849 0.0000014398 after 9481 LBFGS steps Proposed step size: 0.0000026486 New energy: -10089.8745336859 LBFGS step = 0.000002649 Function value and RMS = -10089.8745336859 0.0000018803 after 9482 LBFGS steps Proposed step size: 0.0000079146 New energy: -10089.8745336477 LBFGS step = 0.000007915 Function value and RMS = -10089.8745336477 0.0000047056 after 9483 LBFGS steps Proposed step size: 0.0000008260 New energy: -10089.8745336980 LBFGS step = 0.000000826 Function value and RMS = -10089.8745336980 0.0000016430 after 9484 LBFGS steps Proposed step size: 0.0000019335 New energy: -10089.8745336533 LBFGS step = 0.000001933 Function value and RMS = -10089.8745336533 0.0000013035 after 9485 LBFGS steps Proposed step size: 0.0000036636 New energy: -10089.8745336393 LBFGS step = 0.000003664 Function value and RMS = -10089.8745336393 0.0000016769 after 9486 LBFGS steps Proposed step size: 0.0000056822 New energy: -10089.8745336914 LBFGS step = 0.000005682 Function value and RMS = -10089.8745336914 0.0000021516 after 9487 LBFGS steps Proposed step size: 0.0000134158 New energy: -10089.8745336821 LBFGS step = 0.000013416 Function value and RMS = -10089.8745336821 0.0000057687 after 9488 LBFGS steps Proposed step size: 0.0000025774 New energy: -10089.8745335890 LBFGS step = 0.000002577 Function value and RMS = -10089.8745335890 0.0000015280 after 9489 LBFGS steps Proposed step size: 0.0000005423 New energy: -10089.8745337063 LBFGS step = 0.000000542 Function value and RMS = -10089.8745337063 0.0000013129 after 9490 LBFGS steps Proposed step size: 0.0000019459 New energy: -10089.8745336663 LBFGS step = 0.000001946 Function value and RMS = -10089.8745336663 0.0000017530 after 9491 LBFGS steps Proposed step size: 0.0000051709 New energy: -10089.8745336328 LBFGS step = 0.000005171 Function value and RMS = -10089.8745336328 0.0000022929 after 9492 LBFGS steps Proposed step size: 0.0000133443 New energy: -10089.8745337101 LBFGS step = 0.000013344 Function value and RMS = -10089.8745337101 0.0000049034 after 9493 LBFGS steps Proposed step size: 0.0000001537 New energy: -10089.8745336430 LBFGS step = 0.000000154 Function value and RMS = -10089.8745336430 0.0000015368 after 9494 LBFGS steps Proposed step size: 0.0000012491 New energy: -10089.8745337389 LBFGS step = 0.000001249 Function value and RMS = -10089.8745337389 0.0000013983 after 9495 LBFGS steps Proposed step size: 0.0000038788 New energy: -10089.8745336980 LBFGS step = 0.000003879 Function value and RMS = -10089.8745336980 0.0000018807 after 9496 LBFGS steps Proposed step size: 0.0000056394 New energy: -10089.8745336514 LBFGS step = 0.000005639 Function value and RMS = -10089.8745336514 0.0000027004 after 9497 LBFGS steps Proposed step size: 0.0000094818 New energy: -10089.8745336030 LBFGS step = 0.000009482 Function value and RMS = -10089.8745336030 0.0000023845 after 9498 LBFGS steps Proposed step size: 0.0000009510 New energy: -10089.8745336886 LBFGS step = 0.000000951 Function value and RMS = -10089.8745336886 0.0000014108 after 9499 LBFGS steps Proposed step size: 0.0000013398 New energy: -10089.8745336002 LBFGS step = 0.000001340 Function value and RMS = -10089.8745336002 0.0000018129 after 9500 LBFGS steps Proposed step size: 0.0000030362 New energy: -10089.8745335937 LBFGS step = 0.000003036 Function value and RMS = -10089.8745335937 0.0000021366 after 9501 LBFGS steps Proposed step size: 0.0000084848 New energy: -10089.8745337296 LBFGS step = 0.000008485 Function value and RMS = -10089.8745337296 0.0000022954 after 9502 LBFGS steps Proposed step size: 0.0000056625 New energy: -10089.8745336765 LBFGS step = 0.000005663 Function value and RMS = -10089.8745336765 0.0000026806 after 9503 LBFGS steps Proposed step size: 0.0000019480 New energy: -10089.8745337110 LBFGS step = 0.000001948 Function value and RMS = -10089.8745337110 0.0000016821 after 9504 LBFGS steps Proposed step size: 0.0000026179 New energy: -10089.8745336710 LBFGS step = 0.000002618 Function value and RMS = -10089.8745336710 0.0000015917 after 9505 LBFGS steps Proposed step size: 0.0000034480 New energy: -10089.8745337026 LBFGS step = 0.000003448 Function value and RMS = -10089.8745337026 0.0000018915 after 9506 LBFGS steps Proposed step size: 0.0000082213 New energy: -10089.8745336421 LBFGS step = 0.000008221 Function value and RMS = -10089.8745336421 0.0000035852 after 9507 LBFGS steps Proposed step size: 0.0000010188 New energy: -10089.8745336449 LBFGS step = 0.000001019 Function value and RMS = -10089.8745336449 0.0000015766 after 9508 LBFGS steps Proposed step size: 0.0000008597 New energy: -10089.8745336505 LBFGS step = 0.000000860 Function value and RMS = -10089.8745336505 0.0000014979 after 9509 LBFGS steps Proposed step size: 0.0000029450 New energy: -10089.8745337008 LBFGS step = 0.000002945 Function value and RMS = -10089.8745337008 0.0000018197 after 9510 LBFGS steps Proposed step size: 0.0000062679 New energy: -10089.8745337129 LBFGS step = 0.000006268 Function value and RMS = -10089.8745337129 0.0000034554 after 9511 LBFGS steps Proposed step size: 0.0000048164 New energy: -10089.8745336859 LBFGS step = 0.000004816 Function value and RMS = -10089.8745336859 0.0000017494 after 9512 LBFGS steps Proposed step size: 0.0000033700 New energy: -10089.8745336216 LBFGS step = 0.000003370 Function value and RMS = -10089.8745336216 0.0000013922 after 9513 LBFGS steps Proposed step size: 0.0000039999 New energy: -10089.8745337036 LBFGS step = 0.000004000 Function value and RMS = -10089.8745337036 0.0000017945 after 9514 LBFGS steps Proposed step size: 0.0000052399 New energy: -10089.8745337352 LBFGS step = 0.000005240 Function value and RMS = -10089.8745337352 0.0000031080 after 9515 LBFGS steps Proposed step size: 0.0000015250 New energy: -10089.8745336616 LBFGS step = 0.000001525 Function value and RMS = -10089.8745336616 0.0000016695 after 9516 LBFGS steps Proposed step size: 0.0000015731 New energy: -10089.8745336737 LBFGS step = 0.000001573 Function value and RMS = -10089.8745336737 0.0000013921 after 9517 LBFGS steps Proposed step size: 0.0000020893 New energy: -10089.8745336877 LBFGS step = 0.000002089 Function value and RMS = -10089.8745336877 0.0000016560 after 9518 LBFGS steps Proposed step size: 0.0000059982 New energy: -10089.8745336700 LBFGS step = 0.000005998 Function value and RMS = -10089.8745336700 0.0000032890 after 9519 LBFGS steps Proposed step size: 0.0000042490 New energy: -10089.8745337026 LBFGS step = 0.000004249 Function value and RMS = -10089.8745337026 0.0000017083 after 9520 LBFGS steps Proposed step size: 0.0000024031 New energy: -10089.8745337212 LBFGS step = 0.000002403 Function value and RMS = -10089.8745337212 0.0000013877 after 9521 LBFGS steps Proposed step size: 0.0000037185 New energy: -10089.8745336570 LBFGS step = 0.000003719 Function value and RMS = -10089.8745336570 0.0000018906 after 9522 LBFGS steps Proposed step size: 0.0000049452 New energy: -10089.8745337110 LBFGS step = 0.000004945 Function value and RMS = -10089.8745337110 0.0000029059 after 9523 LBFGS steps Proposed step size: 0.0000025340 New energy: -10089.8745337343 LBFGS step = 0.000002534 Function value and RMS = -10089.8745337343 0.0000018419 after 9524 LBFGS steps Proposed step size: 0.0000041500 New energy: -10089.8745335769 LBFGS step = 0.000004150 Function value and RMS = -10089.8745335769 0.0000014720 after 9525 LBFGS steps Proposed step size: 0.0000026509 New energy: -10089.8745336672 LBFGS step = 0.000002651 Function value and RMS = -10089.8745336672 0.0000018833 after 9526 LBFGS steps Proposed step size: 0.0000049651 New energy: -10089.8745336952 LBFGS step = 0.000004965 Function value and RMS = -10089.8745336952 0.0000018104 after 9527 LBFGS steps Proposed step size: 0.0000063675 New energy: -10089.8745336691 LBFGS step = 0.000006367 Function value and RMS = -10089.8745336691 0.0000030565 after 9528 LBFGS steps Proposed step size: 0.0000029491 New energy: -10089.8745337287 LBFGS step = 0.000002949 Function value and RMS = -10089.8745337287 0.0000014685 after 9529 LBFGS steps Proposed step size: 0.0000013639 New energy: -10089.8745336384 LBFGS step = 0.000001364 Function value and RMS = -10089.8745336384 0.0000014582 after 9530 LBFGS steps Proposed step size: 0.0000033291 New energy: -10089.8745336523 LBFGS step = 0.000003329 Function value and RMS = -10089.8745336523 0.0000018577 after 9531 LBFGS steps Proposed step size: 0.0000076869 New energy: -10089.8745336356 LBFGS step = 0.000007687 Function value and RMS = -10089.8745336356 0.0000047048 after 9532 LBFGS steps Proposed step size: 0.0000002607 New energy: -10089.8745336467 LBFGS step = 0.000000261 Function value and RMS = -10089.8745336467 0.0000015872 after 9533 LBFGS steps Proposed step size: 0.0000013045 New energy: -10089.8745336719 LBFGS step = 0.000001305 Function value and RMS = -10089.8745336719 0.0000012129 after 9534 LBFGS steps Proposed step size: 0.0000030423 New energy: -10089.8745336877 LBFGS step = 0.000003042 Function value and RMS = -10089.8745336877 0.0000015736 after 9535 LBFGS steps Proposed step size: 0.0000046167 New energy: -10089.8745336803 LBFGS step = 0.000004617 Function value and RMS = -10089.8745336803 0.0000018374 after 9536 LBFGS steps Proposed step size: 0.0000106067 New energy: -10089.8745336495 LBFGS step = 0.000010607 Function value and RMS = -10089.8745336495 0.0000067862 after 9537 LBFGS steps Proposed step size: 0.0000013281 New energy: -10089.8745336859 LBFGS step = 0.000001328 Function value and RMS = -10089.8745336859 0.0000015415 after 9538 LBFGS steps Proposed step size: 0.0000001014 New energy: -10089.8745337427 LBFGS step = 0.000000101 Function value and RMS = -10089.8745337427 0.0000012012 after 9539 LBFGS steps Proposed step size: 0.0000025827 New energy: -10089.8745336486 LBFGS step = 0.000002583 Function value and RMS = -10089.8745336486 0.0000016676 after 9540 LBFGS steps Proposed step size: 0.0000045095 New energy: -10089.8745336626 LBFGS step = 0.000004509 Function value and RMS = -10089.8745336626 0.0000020778 after 9541 LBFGS steps Proposed step size: 0.0000119520 New energy: -10089.8745336831 LBFGS step = 0.000011952 Function value and RMS = -10089.8745336831 0.0000045701 after 9542 LBFGS steps Proposed step size: 0.0000010385 New energy: -10089.8745336235 LBFGS step = 0.000001038 Function value and RMS = -10089.8745336235 0.0000013922 after 9543 LBFGS steps Proposed step size: 0.0000004262 New energy: -10089.8745336318 LBFGS step = 0.000000426 Function value and RMS = -10089.8745336318 0.0000013219 after 9544 LBFGS steps Proposed step size: 0.0000026477 New energy: -10089.8745336197 LBFGS step = 0.000002648 Function value and RMS = -10089.8745336197 0.0000017902 after 9545 LBFGS steps Proposed step size: 0.0000056608 New energy: -10089.8745337175 LBFGS step = 0.000005661 Function value and RMS = -10089.8745337175 0.0000038958 after 9546 LBFGS steps Proposed step size: 0.0000038510 New energy: -10089.8745337054 LBFGS step = 0.000003851 Function value and RMS = -10089.8745337054 0.0000018337 after 9547 LBFGS steps Proposed step size: 0.0000035053 New energy: -10089.8745336737 LBFGS step = 0.000003505 Function value and RMS = -10089.8745336737 0.0000013827 after 9548 LBFGS steps Proposed step size: 0.0000035011 New energy: -10089.8745337259 LBFGS step = 0.000003501 Function value and RMS = -10089.8745337259 0.0000016628 after 9549 LBFGS steps Proposed step size: 0.0000057128 New energy: -10089.8745336467 LBFGS step = 0.000005713 Function value and RMS = -10089.8745336467 0.0000024921 after 9550 LBFGS steps Proposed step size: 0.0000078894 New energy: -10089.8745336896 LBFGS step = 0.000007889 Function value and RMS = -10089.8745336896 0.0000024281 after 9551 LBFGS steps Proposed step size: 0.0000006032 New energy: -10089.8745337250 LBFGS step = 0.000000603 Function value and RMS = -10089.8745337250 0.0000014002 after 9552 LBFGS steps Proposed step size: 0.0000010150 New energy: -10089.8745336579 LBFGS step = 0.000001015 Function value and RMS = -10089.8745336579 0.0000016430 after 9553 LBFGS steps Proposed step size: 0.0000024456 New energy: -10089.8745337073 LBFGS step = 0.000002446 Function value and RMS = -10089.8745337073 0.0000020630 after 9554 LBFGS steps Proposed step size: 0.0000069249 New energy: -10089.8745336514 LBFGS step = 0.000006925 Function value and RMS = -10089.8745336514 0.0000019762 after 9555 LBFGS steps Proposed step size: 0.0000060820 New energy: -10089.8745336914 LBFGS step = 0.000006082 Function value and RMS = -10089.8745336914 0.0000025496 after 9556 LBFGS steps Proposed step size: 0.0000034522 New energy: -10089.8745336160 LBFGS step = 0.000003452 Function value and RMS = -10089.8745336160 0.0000017580 after 9557 LBFGS steps Proposed step size: 0.0000035693 New energy: -10089.8745336700 LBFGS step = 0.000003569 Function value and RMS = -10089.8745336700 0.0000017698 after 9558 LBFGS steps Proposed step size: 0.0000046824 New energy: -10089.8745336821 LBFGS step = 0.000004682 Function value and RMS = -10089.8745336821 0.0000021854 after 9559 LBFGS steps Proposed step size: 0.0000075922 New energy: -10089.8745336765 LBFGS step = 0.000007592 Function value and RMS = -10089.8745336765 0.0000027495 after 9560 LBFGS steps Proposed step size: 0.0000014099 New energy: -10089.8745337017 LBFGS step = 0.000001410 Function value and RMS = -10089.8745337017 0.0000015753 after 9561 LBFGS steps Proposed step size: 0.0000019545 New energy: -10089.8745336188 LBFGS step = 0.000001954 Function value and RMS = -10089.8745336188 0.0000017638 after 9562 LBFGS steps Proposed step size: 0.0000036203 New energy: -10089.8745337110 LBFGS step = 0.000003620 Function value and RMS = -10089.8745337110 0.0000020354 after 9563 LBFGS steps Proposed step size: 0.0000102297 New energy: -10089.8745336495 LBFGS step = 0.000010230 Function value and RMS = -10089.8745336495 0.0000039756 after 9564 LBFGS steps Proposed step size: 0.0000024631 New energy: -10089.8745337054 LBFGS step = 0.000002463 Function value and RMS = -10089.8745337054 0.0000015909 after 9565 LBFGS steps Proposed step size: 0.0000019099 New energy: -10089.8745336803 LBFGS step = 0.000001910 Function value and RMS = -10089.8745336803 0.0000015212 after 9566 LBFGS steps Proposed step size: 0.0000037343 New energy: -10089.8745336905 LBFGS step = 0.000003734 Function value and RMS = -10089.8745336905 0.0000018715 after 9567 LBFGS steps Proposed step size: 0.0000064027 New energy: -10089.8745336924 LBFGS step = 0.000006403 Function value and RMS = -10089.8745336924 0.0000029103 after 9568 LBFGS steps Proposed step size: 0.0000089662 New energy: -10089.8745336505 LBFGS step = 0.000008966 Function value and RMS = -10089.8745336505 0.0000020787 after 9569 LBFGS steps Proposed step size: 0.0000022020 New energy: -10089.8745336952 LBFGS step = 0.000002202 Function value and RMS = -10089.8745336952 0.0000014964 after 9570 LBFGS steps Proposed step size: 0.0000025322 New energy: -10089.8745337082 LBFGS step = 0.000002532 Function value and RMS = -10089.8745337082 0.0000019149 after 9571 LBFGS steps Proposed step size: 0.0000040960 New energy: -10089.8745336933 LBFGS step = 0.000004096 Function value and RMS = -10089.8745336933 0.0000023203 after 9572 LBFGS steps Proposed step size: 0.0000066254 New energy: -10089.8745336942 LBFGS step = 0.000006625 Function value and RMS = -10089.8745336942 0.0000017950 after 9573 LBFGS steps Proposed step size: 0.0000092901 New energy: -10089.8745336514 LBFGS step = 0.000009290 Function value and RMS = -10089.8745336514 0.0000033125 after 9574 LBFGS steps Proposed step size: 0.0000022449 New energy: -10089.8745336169 LBFGS step = 0.000002245 Function value and RMS = -10089.8745336169 0.0000017420 after 9575 LBFGS steps Proposed step size: 0.0000014257 New energy: -10089.8745336942 LBFGS step = 0.000001426 Function value and RMS = -10089.8745336942 0.0000016538 after 9576 LBFGS steps Proposed step size: 0.0000041420 New energy: -10089.8745337026 LBFGS step = 0.000004142 Function value and RMS = -10089.8745337026 0.0000019200 after 9577 LBFGS steps Proposed step size: 0.0000069598 New energy: -10089.8745336439 LBFGS step = 0.000006960 Function value and RMS = -10089.8745336439 0.0000037041 after 9578 LBFGS steps Proposed step size: 0.0000035502 New energy: -10089.8745337063 LBFGS step = 0.000003550 Function value and RMS = -10089.8745337063 0.0000018274 after 9579 LBFGS steps Proposed step size: 0.0000037509 New energy: -10089.8745337101 LBFGS step = 0.000003751 Function value and RMS = -10089.8745337101 0.0000015046 after 9580 LBFGS steps Proposed step size: 0.0000042791 New energy: -10089.8745336654 LBFGS step = 0.000004279 Function value and RMS = -10089.8745336654 0.0000018228 after 9581 LBFGS steps Proposed step size: 0.0000069294 New energy: -10089.8745337203 LBFGS step = 0.000006929 Function value and RMS = -10089.8745337203 0.0000029241 after 9582 LBFGS steps Proposed step size: 0.0000071388 New energy: -10089.8745336700 LBFGS step = 0.000007139 Function value and RMS = -10089.8745336700 0.0000018828 after 9583 LBFGS steps Proposed step size: 0.0000018926 New energy: -10089.8745336039 LBFGS step = 0.000001893 Function value and RMS = -10089.8745336039 0.0000014539 after 9584 LBFGS steps Proposed step size: 0.0000035180 New energy: -10089.8745336989 LBFGS step = 0.000003518 Function value and RMS = -10089.8745336989 0.0000023262 after 9585 LBFGS steps Proposed step size: 0.0000037768 New energy: -10089.8745336765 LBFGS step = 0.000003777 Function value and RMS = -10089.8745336765 0.0000023419 after 9586 LBFGS steps Proposed step size: 0.0000037670 New energy: -10089.8745337296 LBFGS step = 0.000003767 Function value and RMS = -10089.8745337296 0.0000019339 after 9587 LBFGS steps Proposed step size: 0.0000098361 New energy: -10089.8745337492 LBFGS step = 0.000009836 Function value and RMS = -10089.8745337492 0.0000024805 after 9588 LBFGS steps Proposed step size: 0.0000055415 New energy: -10089.8745336989 LBFGS step = 0.000005541 Function value and RMS = -10089.8745336989 0.0000026533 after 9589 LBFGS steps Proposed step size: 0.0000005938 New energy: -10089.8745337222 LBFGS step = 0.000000594 Function value and RMS = -10089.8745337222 0.0000018549 after 9590 LBFGS steps Proposed step size: 0.0000041599 New energy: -10089.8745336421 LBFGS step = 0.000004160 Function value and RMS = -10089.8745336421 0.0000016364 after 9591 LBFGS steps Proposed step size: 0.0000034258 New energy: -10089.8745336803 LBFGS step = 0.000003426 Function value and RMS = -10089.8745336803 0.0000019293 after 9592 LBFGS steps Proposed step size: 0.0000067490 New energy: -10089.8745336886 LBFGS step = 0.000006749 Function value and RMS = -10089.8745336886 0.0000016180 after 9593 LBFGS steps Proposed step size: 0.0000085198 New energy: -10089.8745336784 LBFGS step = 0.000008520 Function value and RMS = -10089.8745336784 0.0000040615 after 9594 LBFGS steps Proposed step size: 0.0000027678 New energy: -10089.8745336607 LBFGS step = 0.000002768 Function value and RMS = -10089.8745336607 0.0000015636 after 9595 LBFGS steps Proposed step size: 0.0000010417 New energy: -10089.8745336495 LBFGS step = 0.000001042 Function value and RMS = -10089.8745336495 0.0000012904 after 9596 LBFGS steps Proposed step size: 0.0000027963 New energy: -10089.8745336849 LBFGS step = 0.000002796 Function value and RMS = -10089.8745336849 0.0000015701 after 9597 LBFGS steps Proposed step size: 0.0000069240 New energy: -10089.8745336160 LBFGS step = 0.000006924 Function value and RMS = -10089.8745336160 0.0000032584 after 9598 LBFGS steps Proposed step size: 0.0000057175 New energy: -10089.8745336942 LBFGS step = 0.000005718 Function value and RMS = -10089.8745336942 0.0000016582 after 9599 LBFGS steps Proposed step size: 0.0000043068 New energy: -10089.8745336914 LBFGS step = 0.000004307 Function value and RMS = -10089.8745336914 0.0000013210 after 9600 LBFGS steps Proposed step size: 0.0000054418 New energy: -10089.8745336859 LBFGS step = 0.000005442 Function value and RMS = -10089.8745336859 0.0000019523 after 9601 LBFGS steps Proposed step size: 0.0000070549 New energy: -10089.8745337017 LBFGS step = 0.000007055 Function value and RMS = -10089.8745337017 0.0000029227 after 9602 LBFGS steps Proposed step size: 0.0000012633 New energy: -10089.8745336272 LBFGS step = 0.000001263 Function value and RMS = -10089.8745336272 0.0000016372 after 9603 LBFGS steps Proposed step size: 0.0000026582 New energy: -10089.8745336048 LBFGS step = 0.000002658 Function value and RMS = -10089.8745336048 0.0000014541 after 9604 LBFGS steps Proposed step size: 0.0000028893 New energy: -10089.8745336207 LBFGS step = 0.000002889 Function value and RMS = -10089.8745336207 0.0000016278 after 9605 LBFGS steps Proposed step size: 0.0000106809 New energy: -10089.8745336244 LBFGS step = 0.000010681 Function value and RMS = -10089.8745336244 0.0000051081 after 9606 LBFGS steps Proposed step size: 0.0000015062 New energy: -10089.8745336859 LBFGS step = 0.000001506 Function value and RMS = -10089.8745336859 0.0000014689 after 9607 LBFGS steps Proposed step size: 0.0000006466 New energy: -10089.8745336812 LBFGS step = 0.000000647 Function value and RMS = -10089.8745336812 0.0000012286 after 9608 LBFGS steps Proposed step size: 0.0000033342 New energy: -10089.8745336821 LBFGS step = 0.000003334 Function value and RMS = -10089.8745336821 0.0000015321 after 9609 LBFGS steps Proposed step size: 0.0000051195 New energy: -10089.8745336207 LBFGS step = 0.000005120 Function value and RMS = -10089.8745336207 0.0000024723 after 9610 LBFGS steps Proposed step size: 0.0000078067 New energy: -10089.8745336039 LBFGS step = 0.000007807 Function value and RMS = -10089.8745336039 0.0000018565 after 9611 LBFGS steps Proposed step size: 0.0000026947 New energy: -10089.8745336672 LBFGS step = 0.000002695 Function value and RMS = -10089.8745336672 0.0000013503 after 9612 LBFGS steps Proposed step size: 0.0000034654 New energy: -10089.8745336635 LBFGS step = 0.000003465 Function value and RMS = -10089.8745336635 0.0000018616 after 9613 LBFGS steps Proposed step size: 0.0000031494 New energy: -10089.8745336812 LBFGS step = 0.000003149 Function value and RMS = -10089.8745336812 0.0000022991 after 9614 LBFGS steps Proposed step size: 0.0000037078 New energy: -10089.8745336253 LBFGS step = 0.000003708 Function value and RMS = -10089.8745336253 0.0000018565 after 9615 LBFGS steps Proposed step size: 0.0000091838 New energy: -10089.8745336998 LBFGS step = 0.000009184 Function value and RMS = -10089.8745336998 0.0000038555 after 9616 LBFGS steps Proposed step size: 0.0000017217 New energy: -10089.8745337492 LBFGS step = 0.000001722 Function value and RMS = -10089.8745337492 0.0000016730 after 9617 LBFGS steps Proposed step size: 0.0000002488 New energy: -10089.8745336393 LBFGS step = 0.000000249 Function value and RMS = -10089.8745336393 0.0000014522 after 9618 LBFGS steps Proposed step size: 0.0000047106 New energy: -10089.8745336290 LBFGS step = 0.000004711 Function value and RMS = -10089.8745336290 0.0000018798 after 9619 LBFGS steps Proposed step size: 0.0000070619 New energy: -10089.8745337464 LBFGS step = 0.000007062 Function value and RMS = -10089.8745337464 0.0000042710 after 9620 LBFGS steps Proposed step size: 0.0000005572 New energy: -10089.8745336840 LBFGS step = 0.000000557 Function value and RMS = -10089.8745336840 0.0000017866 after 9621 LBFGS steps Proposed step size: 0.0000023256 New energy: -10089.8745337147 LBFGS step = 0.000002326 Function value and RMS = -10089.8745337147 0.0000012071 after 9622 LBFGS steps Proposed step size: 0.0000042363 New energy: -10089.8745336477 LBFGS step = 0.000004236 Function value and RMS = -10089.8745336477 0.0000016667 after 9623 LBFGS steps Proposed step size: 0.0000049998 New energy: -10089.8745336514 LBFGS step = 0.000005000 Function value and RMS = -10089.8745336514 0.0000018073 after 9624 LBFGS steps Proposed step size: 0.0000116049 New energy: -10089.8745336300 LBFGS step = 0.000011605 Function value and RMS = -10089.8745336300 0.0000058745 after 9625 LBFGS steps Proposed step size: 0.0000009999 New energy: -10089.8745336244 LBFGS step = 0.000001000 Function value and RMS = -10089.8745336244 0.0000016376 after 9626 LBFGS steps Proposed step size: 0.0000003050 New energy: -10089.8745336747 LBFGS step = 0.000000305 Function value and RMS = -10089.8745336747 0.0000011206 after 9627 LBFGS steps Proposed step size: 0.0000019777 New energy: -10089.8745336635 LBFGS step = 0.000001978 Function value and RMS = -10089.8745336635 0.0000015162 after 9628 LBFGS steps Proposed step size: 0.0000041580 New energy: -10089.8745336775 LBFGS step = 0.000004158 Function value and RMS = -10089.8745336775 0.0000022711 after 9629 LBFGS steps Proposed step size: 0.0000100840 New energy: -10089.8745336402 LBFGS step = 0.000010084 Function value and RMS = -10089.8745336402 0.0000024501 after 9630 LBFGS steps Proposed step size: 0.0000022511 New energy: -10089.8745336765 LBFGS step = 0.000002251 Function value and RMS = -10089.8745336765 0.0000013399 after 9631 LBFGS steps Proposed step size: 0.0000025697 New energy: -10089.8745336281 LBFGS step = 0.000002570 Function value and RMS = -10089.8745336281 0.0000016116 after 9632 LBFGS steps Proposed step size: 0.0000035129 New energy: -10089.8745336868 LBFGS step = 0.000003513 Function value and RMS = -10089.8745336868 0.0000020227 after 9633 LBFGS steps Proposed step size: 0.0000087079 New energy: -10089.8745336756 LBFGS step = 0.000008708 Function value and RMS = -10089.8745336756 0.0000032718 after 9634 LBFGS steps Proposed step size: 0.0000017719 New energy: -10089.8745336635 LBFGS step = 0.000001772 Function value and RMS = -10089.8745336635 0.0000014554 after 9635 LBFGS steps Proposed step size: 0.0000013446 New energy: -10089.8745335834 LBFGS step = 0.000001345 Function value and RMS = -10089.8745335834 0.0000015067 after 9636 LBFGS steps Proposed step size: 0.0000030145 New energy: -10089.8745336141 LBFGS step = 0.000003014 Function value and RMS = -10089.8745336141 0.0000018106 after 9637 LBFGS steps Proposed step size: 0.0000090447 New energy: -10089.8745336337 LBFGS step = 0.000009045 Function value and RMS = -10089.8745336337 0.0000043797 after 9638 LBFGS steps Proposed step size: 0.0000031178 New energy: -10089.8745336486 LBFGS step = 0.000003118 Function value and RMS = -10089.8745336486 0.0000018169 after 9639 LBFGS steps Proposed step size: 0.0000024651 New energy: -10089.8745336402 LBFGS step = 0.000002465 Function value and RMS = -10089.8745336402 0.0000013823 after 9640 LBFGS steps Proposed step size: 0.0000039428 New energy: -10089.8745336467 LBFGS step = 0.000003943 Function value and RMS = -10089.8745336467 0.0000017406 after 9641 LBFGS steps Proposed step size: 0.0000059909 New energy: -10089.8745336905 LBFGS step = 0.000005991 Function value and RMS = -10089.8745336905 0.0000028167 after 9642 LBFGS steps Proposed step size: 0.0000067389 New energy: -10089.8745336579 LBFGS step = 0.000006739 Function value and RMS = -10089.8745336579 0.0000018775 after 9643 LBFGS steps Proposed step size: 0.0000037519 New energy: -10089.8745336682 LBFGS step = 0.000003752 Function value and RMS = -10089.8745336682 0.0000014617 after 9644 LBFGS steps Proposed step size: 0.0000048397 New energy: -10089.8745337185 LBFGS step = 0.000004840 Function value and RMS = -10089.8745337185 0.0000027233 after 9645 LBFGS steps Proposed step size: 0.0000020016 New energy: -10089.8745336914 LBFGS step = 0.000002002 Function value and RMS = -10089.8745336914 0.0000019020 after 9646 LBFGS steps Proposed step size: 0.0000024252 New energy: -10089.8745337315 LBFGS step = 0.000002425 Function value and RMS = -10089.8745337315 0.0000017833 after 9647 LBFGS steps Proposed step size: 0.0000063135 New energy: -10089.8745336179 LBFGS step = 0.000006314 Function value and RMS = -10089.8745336179 0.0000020450 after 9648 LBFGS steps Proposed step size: 0.0000079724 New energy: -10089.8745336849 LBFGS step = 0.000007972 Function value and RMS = -10089.8745336849 0.0000036705 after 9649 LBFGS steps Proposed step size: 0.0000014652 New energy: -10089.8745336961 LBFGS step = 0.000001465 Function value and RMS = -10089.8745336961 0.0000018608 after 9650 LBFGS steps Proposed step size: 0.0000031388 New energy: -10089.8745336663 LBFGS step = 0.000003139 Function value and RMS = -10089.8745336663 0.0000015885 after 9651 LBFGS steps Proposed step size: 0.0000040864 New energy: -10089.8745337017 LBFGS step = 0.000004086 Function value and RMS = -10089.8745337017 0.0000018850 after 9652 LBFGS steps Proposed step size: 0.0000068330 New energy: -10089.8745336756 LBFGS step = 0.000006833 Function value and RMS = -10089.8745336756 0.0000020412 after 9653 LBFGS steps Proposed step size: 0.0000179929 New energy: -10089.8745336765 LBFGS step = 0.000017993 Function value and RMS = -10089.8745336765 0.0000089404 after 9654 LBFGS steps Proposed step size: 0.0000060801 New energy: -10089.8745336402 LBFGS step = 0.000006080 Function value and RMS = -10089.8745336402 0.0000014780 after 9655 LBFGS steps Proposed step size: 0.0000001269 New energy: -10089.8745336775 LBFGS step = 0.000000127 Function value and RMS = -10089.8745336775 0.0000012140 after 9656 LBFGS steps Proposed step size: 0.0000033084 New energy: -10089.8745336933 LBFGS step = 0.000003308 Function value and RMS = -10089.8745336933 0.0000016142 after 9657 LBFGS steps Proposed step size: 0.0000058914 New energy: -10089.8745336197 LBFGS step = 0.000005891 Function value and RMS = -10089.8745336197 0.0000035538 after 9658 LBFGS steps Proposed step size: 0.0000053379 New energy: -10089.8745336998 LBFGS step = 0.000005338 Function value and RMS = -10089.8745336998 0.0000019178 after 9659 LBFGS steps Proposed step size: 0.0000061926 New energy: -10089.8745335992 LBFGS step = 0.000006193 Function value and RMS = -10089.8745335992 0.0000014270 after 9660 LBFGS steps Proposed step size: 0.0000051902 New energy: -10089.8745336654 LBFGS step = 0.000005190 Function value and RMS = -10089.8745336654 0.0000016848 after 9661 LBFGS steps Proposed step size: 0.0000090265 New energy: -10089.8745336756 LBFGS step = 0.000009027 Function value and RMS = -10089.8745336756 0.0000033424 after 9662 LBFGS steps Proposed step size: 0.0000066464 New energy: -10089.8745336644 LBFGS step = 0.000006646 Function value and RMS = -10089.8745336644 0.0000019910 after 9663 LBFGS steps Proposed step size: 0.0000012945 New energy: -10089.8745337324 LBFGS step = 0.000001295 Function value and RMS = -10089.8745337324 0.0000015801 after 9664 LBFGS steps Proposed step size: 0.0000038085 New energy: -10089.8745336346 LBFGS step = 0.000003809 Function value and RMS = -10089.8745336346 0.0000024138 after 9665 LBFGS steps Proposed step size: 0.0000054474 New energy: -10089.8745336607 LBFGS step = 0.000005447 Function value and RMS = -10089.8745336607 0.0000030759 after 9666 LBFGS steps Proposed step size: 0.0000025412 New energy: -10089.8745336877 LBFGS step = 0.000002541 Function value and RMS = -10089.8745336877 0.0000018739 after 9667 LBFGS steps Proposed step size: 0.0000080147 New energy: -10089.8745336616 LBFGS step = 0.000008015 Function value and RMS = -10089.8745336616 0.0000015862 after 9668 LBFGS steps Proposed step size: 0.0000043068 New energy: -10089.8745336570 LBFGS step = 0.000004307 Function value and RMS = -10089.8745336570 0.0000018111 after 9669 LBFGS steps Proposed step size: 0.0000146530 New energy: -10089.8745337082 LBFGS step = 0.000014653 Function value and RMS = -10089.8745337082 0.0000042328 after 9670 LBFGS steps Proposed step size: 0.0000007976 New energy: -10089.8745336458 LBFGS step = 0.000000798 Function value and RMS = -10089.8745336458 0.0000016685 after 9671 LBFGS steps Proposed step size: 0.0000014450 New energy: -10089.8745336533 LBFGS step = 0.000001445 Function value and RMS = -10089.8745336533 0.0000014816 after 9672 LBFGS steps Proposed step size: 0.0000012708 New energy: -10089.8745337296 LBFGS step = 0.000001271 Function value and RMS = -10089.8745337296 0.0000018759 after 9673 LBFGS steps Proposed step size: 0.0000085299 New energy: -10089.8745337324 LBFGS step = 0.000008530 Function value and RMS = -10089.8745337324 0.0000045048 after 9674 LBFGS steps Proposed step size: 0.0000019116 New energy: -10089.8745336868 LBFGS step = 0.000001912 Function value and RMS = -10089.8745336868 0.0000017641 after 9675 LBFGS steps Proposed step size: 0.0000045710 New energy: -10089.8745336067 LBFGS step = 0.000004571 Function value and RMS = -10089.8745336067 0.0000013253 after 9676 LBFGS steps Proposed step size: 0.0000056462 New energy: -10089.8745336793 LBFGS step = 0.000005646 Function value and RMS = -10089.8745336793 0.0000016466 after 9677 LBFGS steps Proposed step size: 0.0000073965 New energy: -10089.8745337222 LBFGS step = 0.000007397 Function value and RMS = -10089.8745337222 0.0000019883 after 9678 LBFGS steps Proposed step size: 0.0000169084 New energy: -10089.8745337371 LBFGS step = 0.000016908 Function value and RMS = -10089.8745337371 0.0000075906 after 9679 LBFGS steps Proposed step size: 0.0000061547 New energy: -10089.8745336840 LBFGS step = 0.000006155 Function value and RMS = -10089.8745336840 0.0000015607 after 9680 LBFGS steps Proposed step size: 0.0000015479 New energy: -10089.8745336467 LBFGS step = 0.000001548 Function value and RMS = -10089.8745336467 0.0000012136 after 9681 LBFGS steps Proposed step size: 0.0000008143 New energy: -10089.8745336374 LBFGS step = 0.000000814 Function value and RMS = -10089.8745336374 0.0000015557 after 9682 LBFGS steps Proposed step size: 0.0000051435 New energy: -10089.8745336691 LBFGS step = 0.000005143 Function value and RMS = -10089.8745336691 0.0000019639 after 9683 LBFGS steps Proposed step size: 0.0000152423 New energy: -10089.8745336970 LBFGS step = 0.000015242 Function value and RMS = -10089.8745336970 0.0000050952 after 9684 LBFGS steps Proposed step size: 0.0000003256 New energy: -10089.8745337278 LBFGS step = 0.000000326 Function value and RMS = -10089.8745337278 0.0000013786 after 9685 LBFGS steps Proposed step size: 0.0000016393 New energy: -10089.8745336523 LBFGS step = 0.000001639 Function value and RMS = -10089.8745336523 0.0000012466 after 9686 LBFGS steps Proposed step size: 0.0000048170 New energy: -10089.8745336495 LBFGS step = 0.000004817 Function value and RMS = -10089.8745336495 0.0000016953 after 9687 LBFGS steps Proposed step size: 0.0000057986 New energy: -10089.8745336952 LBFGS step = 0.000005799 Function value and RMS = -10089.8745336952 0.0000025637 after 9688 LBFGS steps Proposed step size: 0.0000093643 New energy: -10089.8745336747 LBFGS step = 0.000009364 Function value and RMS = -10089.8745336747 0.0000022775 after 9689 LBFGS steps Proposed step size: 0.0000008642 New energy: -10089.8745336803 LBFGS step = 0.000000864 Function value and RMS = -10089.8745336803 0.0000014136 after 9690 LBFGS steps Proposed step size: 0.0000013354 New energy: -10089.8745336495 LBFGS step = 0.000001335 Function value and RMS = -10089.8745336495 0.0000018748 after 9691 LBFGS steps Proposed step size: 0.0000039234 New energy: -10089.8745337091 LBFGS step = 0.000003923 Function value and RMS = -10089.8745337091 0.0000023685 after 9692 LBFGS steps Proposed step size: 0.0000078548 New energy: -10089.8745336365 LBFGS step = 0.000007855 Function value and RMS = -10089.8745336365 0.0000017742 after 9693 LBFGS steps Proposed step size: 0.0000082656 New energy: -10089.8745336467 LBFGS step = 0.000008266 Function value and RMS = -10089.8745336467 0.0000029125 after 9694 LBFGS steps Proposed step size: 0.0000063884 New energy: -10089.8745337175 LBFGS step = 0.000006388 Function value and RMS = -10089.8745337175 0.0000017147 after 9695 LBFGS steps Proposed step size: 0.0000021660 New energy: -10089.8745336728 LBFGS step = 0.000002166 Function value and RMS = -10089.8745336728 0.0000016203 after 9696 LBFGS steps Proposed step size: 0.0000036237 New energy: -10089.8745336812 LBFGS step = 0.000003624 Function value and RMS = -10089.8745336812 0.0000023254 after 9697 LBFGS steps Proposed step size: 0.0000052756 New energy: -10089.8745337026 LBFGS step = 0.000005276 Function value and RMS = -10089.8745337026 0.0000025544 after 9698 LBFGS steps Proposed step size: 0.0000008967 New energy: -10089.8745337306 LBFGS step = 0.000000897 Function value and RMS = -10089.8745337306 0.0000015892 after 9699 LBFGS steps Proposed step size: 0.0000037592 New energy: -10089.8745336747 LBFGS step = 0.000003759 Function value and RMS = -10089.8745336747 0.0000016275 after 9700 LBFGS steps Proposed step size: 0.0000048785 New energy: -10089.8745337138 LBFGS step = 0.000004878 Function value and RMS = -10089.8745337138 0.0000020014 after 9701 LBFGS steps Proposed step size: 0.0000123305 New energy: -10089.8745336523 LBFGS step = 0.000012330 Function value and RMS = -10089.8745336523 0.0000029085 after 9702 LBFGS steps Proposed step size: 0.0000035933 New energy: -10089.8745336784 LBFGS step = 0.000003593 Function value and RMS = -10089.8745336784 0.0000017798 after 9703 LBFGS steps Proposed step size: 0.0000016098 New energy: -10089.8745336318 LBFGS step = 0.000001610 Function value and RMS = -10089.8745336318 0.0000017360 after 9704 LBFGS steps Proposed step size: 0.0000036408 New energy: -10089.8745337538 LBFGS step = 0.000003641 Function value and RMS = -10089.8745337538 0.0000021027 after 9705 LBFGS steps Proposed step size: 0.0000063688 New energy: -10089.8745336430 LBFGS step = 0.000006369 Function value and RMS = -10089.8745336430 0.0000035171 after 9706 LBFGS steps Proposed step size: 0.0000018449 New energy: -10089.8745336737 LBFGS step = 0.000001845 Function value and RMS = -10089.8745336737 0.0000017260 after 9707 LBFGS steps Proposed step size: 0.0000033344 New energy: -10089.8745336439 LBFGS step = 0.000003334 Function value and RMS = -10089.8745336439 0.0000016778 after 9708 LBFGS steps Proposed step size: 0.0000040116 New energy: -10089.8745336505 LBFGS step = 0.000004012 Function value and RMS = -10089.8745336505 0.0000019699 after 9709 LBFGS steps Proposed step size: 0.0000095816 New energy: -10089.8745336551 LBFGS step = 0.000009582 Function value and RMS = -10089.8745336551 0.0000031112 after 9710 LBFGS steps Proposed step size: 0.0000125571 New energy: -10089.8745336728 LBFGS step = 0.000012557 Function value and RMS = -10089.8745336728 0.0000033362 after 9711 LBFGS steps Proposed step size: 0.0000012871 New energy: -10089.8745336849 LBFGS step = 0.000001287 Function value and RMS = -10089.8745336849 0.0000015297 after 9712 LBFGS steps Proposed step size: 0.0000003639 New energy: -10089.8745336505 LBFGS step = 0.000000364 Function value and RMS = -10089.8745336505 0.0000017122 after 9713 LBFGS steps Proposed step size: 0.0000033927 New energy: -10089.8745336561 LBFGS step = 0.000003393 Function value and RMS = -10089.8745336561 0.0000021368 after 9714 LBFGS steps Proposed step size: 0.0000115393 New energy: -10089.8745336710 LBFGS step = 0.000011539 Function value and RMS = -10089.8745336710 0.0000054155 after 9715 LBFGS steps Proposed step size: 0.0000045899 New energy: -10089.8745336821 LBFGS step = 0.000004590 Function value and RMS = -10089.8745336821 0.0000018622 after 9716 LBFGS steps Proposed step size: 0.0000035111 New energy: -10089.8745336300 LBFGS step = 0.000003511 Function value and RMS = -10089.8745336300 0.0000014963 after 9717 LBFGS steps Proposed step size: 0.0000064699 New energy: -10089.8745335983 LBFGS step = 0.000006470 Function value and RMS = -10089.8745335983 0.0000019081 after 9718 LBFGS steps Proposed step size: 0.0000082194 New energy: -10089.8745336821 LBFGS step = 0.000008219 Function value and RMS = -10089.8745336821 0.0000025923 after 9719 LBFGS steps Proposed step size: 0.0000129377 New energy: -10089.8745335909 LBFGS step = 0.000012938 Function value and RMS = -10089.8745335909 0.0000030924 after 9720 LBFGS steps Proposed step size: 0.0000002431 New energy: -10089.8745336561 LBFGS step = 0.000000243 Function value and RMS = -10089.8745336561 0.0000015829 after 9721 LBFGS steps Proposed step size: 0.0000005421 New energy: -10089.8745336384 LBFGS step = 0.000000542 Function value and RMS = -10089.8745336384 0.0000018082 after 9722 LBFGS steps Proposed step size: 0.0000027819 New energy: -10089.8745336281 LBFGS step = 0.000002782 Function value and RMS = -10089.8745336281 0.0000022223 after 9723 LBFGS steps Proposed step size: 0.0000107879 New energy: -10089.8745336672 LBFGS step = 0.000010788 Function value and RMS = -10089.8745336672 0.0000040893 after 9724 LBFGS steps Proposed step size: 0.0000052336 New energy: -10089.8745336784 LBFGS step = 0.000005234 Function value and RMS = -10089.8745336784 0.0000016970 after 9725 LBFGS steps Proposed step size: 0.0000048100 New energy: -10089.8745336952 LBFGS step = 0.000004810 Function value and RMS = -10089.8745336952 0.0000016022 after 9726 LBFGS steps Proposed step size: 0.0000060026 New energy: -10089.8745336849 LBFGS step = 0.000006003 Function value and RMS = -10089.8745336849 0.0000019609 after 9727 LBFGS steps Proposed step size: 0.0000095731 New energy: -10089.8745336914 LBFGS step = 0.000009573 Function value and RMS = -10089.8745336914 0.0000033123 after 9728 LBFGS steps Proposed step size: 0.0000085740 New energy: -10089.8745336682 LBFGS step = 0.000008574 Function value and RMS = -10089.8745336682 0.0000021734 after 9729 LBFGS steps Proposed step size: 0.0000013100 New energy: -10089.8745336737 LBFGS step = 0.000001310 Function value and RMS = -10089.8745336737 0.0000016093 after 9730 LBFGS steps Proposed step size: 0.0000019338 New energy: -10089.8745336169 LBFGS step = 0.000001934 Function value and RMS = -10089.8745336169 0.0000023804 after 9731 LBFGS steps Proposed step size: 0.0000047473 New energy: -10089.8745336356 LBFGS step = 0.000004747 Function value and RMS = -10089.8745336356 0.0000026958 after 9732 LBFGS steps Proposed step size: 0.0000067469 New energy: -10089.8745336700 LBFGS step = 0.000006747 Function value and RMS = -10089.8745336700 0.0000022602 after 9733 LBFGS steps Proposed step size: 0.0000169629 New energy: -10089.8745336803 LBFGS step = 0.000016963 Function value and RMS = -10089.8745336803 0.0000041063 after 9734 LBFGS steps Proposed step size: 0.0000043386 New energy: -10089.8745336775 LBFGS step = 0.000004339 Function value and RMS = -10089.8745336775 0.0000021462 after 9735 LBFGS steps Proposed step size: 0.0000004021 New energy: -10089.8745336672 LBFGS step = 0.000000402 Function value and RMS = -10089.8745336672 0.0000020019 after 9736 LBFGS steps Proposed step size: 0.0000057465 New energy: -10089.8745336384 LBFGS step = 0.000005746 Function value and RMS = -10089.8745336384 0.0000022226 after 9737 LBFGS steps Proposed step size: 0.0000096104 New energy: -10089.8745336672 LBFGS step = 0.000009610 Function value and RMS = -10089.8745336672 0.0000059680 after 9738 LBFGS steps Proposed step size: 0.0000001680 New energy: -10089.8745336253 LBFGS step = 0.000000168 Function value and RMS = -10089.8745336253 0.0000020901 after 9739 LBFGS steps Proposed step size: 0.0000025743 New energy: -10089.8745336477 LBFGS step = 0.000002574 Function value and RMS = -10089.8745336477 0.0000014206 after 9740 LBFGS steps Proposed step size: 0.0000077509 New energy: -10089.8745336989 LBFGS step = 0.000007751 Function value and RMS = -10089.8745336989 0.0000019996 after 9741 LBFGS steps Proposed step size: 0.0000076441 New energy: -10089.8745336570 LBFGS step = 0.000007644 Function value and RMS = -10089.8745336570 0.0000020930 after 9742 LBFGS steps Proposed step size: 0.0000166392 New energy: -10089.8745336924 LBFGS step = 0.000016639 Function value and RMS = -10089.8745336924 0.0000062940 after 9743 LBFGS steps Proposed step size: 0.0000051110 New energy: -10089.8745336989 LBFGS step = 0.000005111 Function value and RMS = -10089.8745336989 0.0000018796 after 9744 LBFGS steps Proposed step size: 0.0000006807 New energy: -10089.8745336365 LBFGS step = 0.000000681 Function value and RMS = -10089.8745336365 0.0000013585 after 9745 LBFGS steps Proposed step size: 0.0000020115 New energy: -10089.8745336430 LBFGS step = 0.000002012 Function value and RMS = -10089.8745336430 0.0000016192 after 9746 LBFGS steps Proposed step size: 0.0000059744 New energy: -10089.8745335778 LBFGS step = 0.000005974 Function value and RMS = -10089.8745335778 0.0000031054 after 9747 LBFGS steps Proposed step size: 0.0000078572 New energy: -10089.8745337296 LBFGS step = 0.000007857 Function value and RMS = -10089.8745337296 0.0000019721 after 9748 LBFGS steps Proposed step size: 0.0000074346 New energy: -10089.8745336551 LBFGS step = 0.000007435 Function value and RMS = -10089.8745336551 0.0000015031 after 9749 LBFGS steps Proposed step size: 0.0000103518 New energy: -10089.8745336961 LBFGS step = 0.000010352 Function value and RMS = -10089.8745336961 0.0000030796 after 9750 LBFGS steps Proposed step size: 0.0000044451 New energy: -10089.8745336700 LBFGS step = 0.000004445 Function value and RMS = -10089.8745336700 0.0000020238 after 9751 LBFGS steps Proposed step size: 0.0000018858 New energy: -10089.8745337054 LBFGS step = 0.000001886 Function value and RMS = -10089.8745337054 0.0000018590 after 9752 LBFGS steps Proposed step size: 0.0000069412 New energy: -10089.8745336467 LBFGS step = 0.000006941 Function value and RMS = -10089.8745336467 0.0000022010 after 9753 LBFGS steps Proposed step size: 0.0000089620 New energy: -10089.8745336868 LBFGS step = 0.000008962 Function value and RMS = -10089.8745336868 0.0000050730 after 9754 LBFGS steps Proposed step size: 0.0000005031 New energy: -10089.8745336765 LBFGS step = 0.000000503 Function value and RMS = -10089.8745336765 0.0000018587 after 9755 LBFGS steps Proposed step size: 0.0000024509 New energy: -10089.8745337073 LBFGS step = 0.000002451 Function value and RMS = -10089.8745337073 0.0000013595 after 9756 LBFGS steps Proposed step size: 0.0000071360 New energy: -10089.8745337082 LBFGS step = 0.000007136 Function value and RMS = -10089.8745337082 0.0000019000 after 9757 LBFGS steps Proposed step size: 0.0000076981 New energy: -10089.8745337138 LBFGS step = 0.000007698 Function value and RMS = -10089.8745337138 0.0000020130 after 9758 LBFGS steps Proposed step size: 0.0000192678 New energy: -10089.8745337063 LBFGS step = 0.000019268 Function value and RMS = -10089.8745337063 0.0000089915 after 9759 LBFGS steps Proposed step size: 0.0000032792 New energy: -10089.8745337203 LBFGS step = 0.000003279 Function value and RMS = -10089.8745337203 0.0000017357 after 9760 LBFGS steps Proposed step size: 0.0000004963 New energy: -10089.8745337250 LBFGS step = 0.000000496 Function value and RMS = -10089.8745337250 0.0000012906 after 9761 LBFGS steps Proposed step size: 0.0000029543 New energy: -10089.8745336449 LBFGS step = 0.000002954 Function value and RMS = -10089.8745336449 0.0000017158 after 9762 LBFGS steps Proposed step size: 0.0000061941 New energy: -10089.8745336477 LBFGS step = 0.000006194 Function value and RMS = -10089.8745336477 0.0000023811 after 9763 LBFGS steps Proposed step size: 0.0000147813 New energy: -10089.8745336020 LBFGS step = 0.000014781 Function value and RMS = -10089.8745336020 0.0000032341 after 9764 LBFGS steps Proposed step size: 0.0000019824 New energy: -10089.8745336886 LBFGS step = 0.000001982 Function value and RMS = -10089.8745336886 0.0000015263 after 9765 LBFGS steps Proposed step size: 0.0000025832 New energy: -10089.8745336495 LBFGS step = 0.000002583 Function value and RMS = -10089.8745336495 0.0000017926 after 9766 LBFGS steps Proposed step size: 0.0000047205 New energy: -10089.8745337296 LBFGS step = 0.000004720 Function value and RMS = -10089.8745337296 0.0000021675 after 9767 LBFGS steps Proposed step size: 0.0000128954 New energy: -10089.8745336449 LBFGS step = 0.000012895 Function value and RMS = -10089.8745336449 0.0000062676 after 9768 LBFGS steps Proposed step size: 0.0000002817 New energy: -10089.8745336821 LBFGS step = 0.000000282 Function value and RMS = -10089.8745336821 0.0000017008 after 9769 LBFGS steps Proposed step size: 0.0000011631 New energy: -10089.8745336728 LBFGS step = 0.000001163 Function value and RMS = -10089.8745336728 0.0000013454 after 9770 LBFGS steps Proposed step size: 0.0000043014 New energy: -10089.8745337408 LBFGS step = 0.000004301 Function value and RMS = -10089.8745337408 0.0000017751 after 9771 LBFGS steps Proposed step size: 0.0000068854 New energy: -10089.8745337026 LBFGS step = 0.000006885 Function value and RMS = -10089.8745337026 0.0000021275 after 9772 LBFGS steps Proposed step size: 0.0000162035 New energy: -10089.8745336616 LBFGS step = 0.000016204 Function value and RMS = -10089.8745336616 0.0000078971 after 9773 LBFGS steps Proposed step size: 0.0000027981 New energy: -10089.8745336533 LBFGS step = 0.000002798 Function value and RMS = -10089.8745336533 0.0000016944 after 9774 LBFGS steps Proposed step size: 0.0000001248 New energy: -10089.8745336831 LBFGS step = 0.000000125 Function value and RMS = -10089.8745336831 0.0000012824 after 9775 LBFGS steps Proposed step size: 0.0000031590 New energy: -10089.8745337399 LBFGS step = 0.000003159 Function value and RMS = -10089.8745337399 0.0000017238 after 9776 LBFGS steps Proposed step size: 0.0000053360 New energy: -10089.8745336747 LBFGS step = 0.000005336 Function value and RMS = -10089.8745336747 0.0000020602 after 9777 LBFGS steps Proposed step size: 0.0000159988 New energy: -10089.8745336337 LBFGS step = 0.000015999 Function value and RMS = -10089.8745336337 0.0000077041 after 9778 LBFGS steps Proposed step size: 0.0000019963 New energy: -10089.8745336384 LBFGS step = 0.000001996 Function value and RMS = -10089.8745336384 0.0000016960 after 9779 LBFGS steps Proposed step size: 0.0000007847 New energy: -10089.8745336616 LBFGS step = 0.000000785 Function value and RMS = -10089.8745336616 0.0000013001 after 9780 LBFGS steps Proposed step size: 0.0000046020 New energy: -10089.8745336710 LBFGS step = 0.000004602 Function value and RMS = -10089.8745336710 0.0000018116 after 9781 LBFGS steps Proposed step size: 0.0000060413 New energy: -10089.8745337147 LBFGS step = 0.000006041 Function value and RMS = -10089.8745337147 0.0000021870 after 9782 LBFGS steps Proposed step size: 0.0000160087 New energy: -10089.8745336654 LBFGS step = 0.000016009 Function value and RMS = -10089.8745336654 0.0000059120 after 9783 LBFGS steps Proposed step size: 0.0000022480 New energy: -10089.8745336803 LBFGS step = 0.000002248 Function value and RMS = -10089.8745336803 0.0000015595 after 9784 LBFGS steps Proposed step size: 0.0000002226 New energy: -10089.8745336402 LBFGS step = 0.000000223 Function value and RMS = -10089.8745336402 0.0000013506 after 9785 LBFGS steps Proposed step size: 0.0000028048 New energy: -10089.8745336542 LBFGS step = 0.000002805 Function value and RMS = -10089.8745336542 0.0000018457 after 9786 LBFGS steps Proposed step size: 0.0000061239 New energy: -10089.8745336579 LBFGS step = 0.000006124 Function value and RMS = -10089.8745336579 0.0000029363 after 9787 LBFGS steps Proposed step size: 0.0000092721 New energy: -10089.8745336654 LBFGS step = 0.000009272 Function value and RMS = -10089.8745336654 0.0000020442 after 9788 LBFGS steps Proposed step size: 0.0000044567 New energy: -10089.8745337175 LBFGS step = 0.000004457 Function value and RMS = -10089.8745337175 0.0000014493 after 9789 LBFGS steps Proposed step size: 0.0000068034 New energy: -10089.8745336914 LBFGS step = 0.000006803 Function value and RMS = -10089.8745336914 0.0000022141 after 9790 LBFGS steps Proposed step size: 0.0000050340 New energy: -10089.8745336402 LBFGS step = 0.000005034 Function value and RMS = -10089.8745336402 0.0000030497 after 9791 LBFGS steps Proposed step size: 0.0000009660 New energy: -10089.8745336989 LBFGS step = 0.000000966 Function value and RMS = -10089.8745336989 0.0000019857 after 9792 LBFGS steps Proposed step size: 0.0000042426 New energy: -10089.8745337222 LBFGS step = 0.000004243 Function value and RMS = -10089.8745337222 0.0000016877 after 9793 LBFGS steps Proposed step size: 0.0000030049 New energy: -10089.8745336439 LBFGS step = 0.000003005 Function value and RMS = -10089.8745336439 0.0000018675 after 9794 LBFGS steps Proposed step size: 0.0000128448 New energy: -10089.8745336290 LBFGS step = 0.000012845 Function value and RMS = -10089.8745336290 0.0000029487 after 9795 LBFGS steps Proposed step size: 0.0000045667 New energy: -10089.8745337008 LBFGS step = 0.000004567 Function value and RMS = -10089.8745337008 0.0000025377 after 9796 LBFGS steps Proposed step size: 0.0000001284 New energy: -10089.8745336886 LBFGS step = 0.000000128 Function value and RMS = -10089.8745336886 0.0000017617 after 9797 LBFGS steps Proposed step size: 0.0000017050 New energy: -10089.8745337175 LBFGS step = 0.000001705 Function value and RMS = -10089.8745337175 0.0000015620 after 9798 LBFGS steps Proposed step size: 0.0000041950 New energy: -10089.8745336710 LBFGS step = 0.000004195 Function value and RMS = -10089.8745336710 0.0000020035 after 9799 LBFGS steps Proposed step size: 0.0000086801 New energy: -10089.8745336216 LBFGS step = 0.000008680 Function value and RMS = -10089.8745336216 0.0000026431 after 9800 LBFGS steps Proposed step size: 0.0000062431 New energy: -10089.8745336914 LBFGS step = 0.000006243 Function value and RMS = -10089.8745336914 0.0000024565 after 9801 LBFGS steps Proposed step size: 0.0000018054 New energy: -10089.8745337063 LBFGS step = 0.000001805 Function value and RMS = -10089.8745337063 0.0000017229 after 9802 LBFGS steps Proposed step size: 0.0000034847 New energy: -10089.8745336523 LBFGS step = 0.000003485 Function value and RMS = -10089.8745336523 0.0000017798 after 9803 LBFGS steps Proposed step size: 0.0000045634 New energy: -10089.8745336337 LBFGS step = 0.000004563 Function value and RMS = -10089.8745336337 0.0000027809 after 9804 LBFGS steps Proposed step size: 0.0000049610 New energy: -10089.8745337157 LBFGS step = 0.000004961 Function value and RMS = -10089.8745337157 0.0000020136 after 9805 LBFGS steps Proposed step size: 0.0000066907 New energy: -10089.8745337045 LBFGS step = 0.000006691 Function value and RMS = -10089.8745337045 0.0000021492 after 9806 LBFGS steps Proposed step size: 0.0000060187 New energy: -10089.8745336486 LBFGS step = 0.000006019 Function value and RMS = -10089.8745336486 0.0000026040 after 9807 LBFGS steps Proposed step size: 0.0000007829 New energy: -10089.8745336849 LBFGS step = 0.000000783 Function value and RMS = -10089.8745336849 0.0000017445 after 9808 LBFGS steps Proposed step size: 0.0000029810 New energy: -10089.8745336579 LBFGS step = 0.000002981 Function value and RMS = -10089.8745336579 0.0000015271 after 9809 LBFGS steps Proposed step size: 0.0000036259 New energy: -10089.8745336477 LBFGS step = 0.000003626 Function value and RMS = -10089.8745336477 0.0000019673 after 9810 LBFGS steps Proposed step size: 0.0000079767 New energy: -10089.8745336831 LBFGS step = 0.000007977 Function value and RMS = -10089.8745336831 0.0000020397 after 9811 LBFGS steps Proposed step size: 0.0000054868 New energy: -10089.8745336495 LBFGS step = 0.000005487 Function value and RMS = -10089.8745336495 0.0000021551 after 9812 LBFGS steps Proposed step size: 0.0000040521 New energy: -10089.8745336551 LBFGS step = 0.000004052 Function value and RMS = -10089.8745336551 0.0000017612 after 9813 LBFGS steps Proposed step size: 0.0000032124 New energy: -10089.8745336467 LBFGS step = 0.000003212 Function value and RMS = -10089.8745336467 0.0000018616 after 9814 LBFGS steps Proposed step size: 0.0000049330 New energy: -10089.8745336672 LBFGS step = 0.000004933 Function value and RMS = -10089.8745336672 0.0000021921 after 9815 LBFGS steps Proposed step size: 0.0000055057 New energy: -10089.8745336244 LBFGS step = 0.000005506 Function value and RMS = -10089.8745336244 0.0000018703 after 9816 LBFGS steps Proposed step size: 0.0000035617 New energy: -10089.8745336719 LBFGS step = 0.000003562 Function value and RMS = -10089.8745336719 0.0000015365 after 9817 LBFGS steps Proposed step size: 0.0000056732 New energy: -10089.8745336551 LBFGS step = 0.000005673 Function value and RMS = -10089.8745336551 0.0000021089 after 9818 LBFGS steps Proposed step size: 0.0000050704 New energy: -10089.8745336635 LBFGS step = 0.000005070 Function value and RMS = -10089.8745336635 0.0000021614 after 9819 LBFGS steps Proposed step size: 0.0000019582 New energy: -10089.8745337082 LBFGS step = 0.000001958 Function value and RMS = -10089.8745337082 0.0000015606 after 9820 LBFGS steps Proposed step size: 0.0000044332 New energy: -10089.8745335909 LBFGS step = 0.000004433 Function value and RMS = -10089.8745335909 0.0000020210 after 9821 LBFGS steps Proposed step size: 0.0000031119 New energy: -10089.8745336868 LBFGS step = 0.000003112 Function value and RMS = -10089.8745336868 0.0000022205 after 9822 LBFGS steps Proposed step size: 0.0000017876 New energy: -10089.8745336328 LBFGS step = 0.000001788 Function value and RMS = -10089.8745336328 0.0000017311 after 9823 LBFGS steps Proposed step size: 0.0000074924 New energy: -10089.8745336654 LBFGS step = 0.000007492 Function value and RMS = -10089.8745336654 0.0000021245 after 9824 LBFGS steps Proposed step size: 0.0000049436 New energy: -10089.8745336812 LBFGS step = 0.000004944 Function value and RMS = -10089.8745336812 0.0000026985 after 9825 LBFGS steps Proposed step size: 0.0000010091 New energy: -10089.8745336970 LBFGS step = 0.000001009 Function value and RMS = -10089.8745336970 0.0000018332 after 9826 LBFGS steps Proposed step size: 0.0000064355 New energy: -10089.8745336533 LBFGS step = 0.000006435 Function value and RMS = -10089.8745336533 0.0000015134 after 9827 LBFGS steps Proposed step size: 0.0000038560 New energy: -10089.8745337231 LBFGS step = 0.000003856 Function value and RMS = -10089.8745337231 0.0000016747 after 9828 LBFGS steps Proposed step size: 0.0000154741 New energy: -10089.8745336868 LBFGS step = 0.000015474 Function value and RMS = -10089.8745336868 0.0000056770 after 9829 LBFGS steps Proposed step size: 0.0000005652 New energy: -10089.8745336933 LBFGS step = 0.000000565 Function value and RMS = -10089.8745336933 0.0000014055 after 9830 LBFGS steps Proposed step size: 0.0000007345 New energy: -10089.8745337492 LBFGS step = 0.000000734 Function value and RMS = -10089.8745337492 0.0000012710 after 9831 LBFGS steps Proposed step size: 0.0000026589 New energy: -10089.8745337259 LBFGS step = 0.000002659 Function value and RMS = -10089.8745337259 0.0000016380 after 9832 LBFGS steps Proposed step size: 0.0000083566 New energy: -10089.8745337278 LBFGS step = 0.000008357 Function value and RMS = -10089.8745337278 0.0000054304 after 9833 LBFGS steps Proposed step size: 0.0000006157 New energy: -10089.8745337753 LBFGS step = 0.000000616 Function value and RMS = -10089.8745337753 0.0000016614 after 9834 LBFGS steps Proposed step size: 0.0000025367 New energy: -10089.8745336859 LBFGS step = 0.000002537 Function value and RMS = -10089.8745336859 0.0000011885 after 9835 LBFGS steps Proposed step size: 0.0000056595 New energy: -10089.8745336561 LBFGS step = 0.000005660 Function value and RMS = -10089.8745336561 0.0000015272 after 9836 LBFGS steps Proposed step size: 0.0000058705 New energy: -10089.8745336495 LBFGS step = 0.000005871 Function value and RMS = -10089.8745336495 0.0000017516 after 9837 LBFGS steps Proposed step size: 0.0000141935 New energy: -10089.8745336942 LBFGS step = 0.000014194 Function value and RMS = -10089.8745336942 0.0000070880 after 9838 LBFGS steps Proposed step size: 0.0000030868 New energy: -10089.8745337212 LBFGS step = 0.000003087 Function value and RMS = -10089.8745337212 0.0000014630 after 9839 LBFGS steps Proposed step size: 0.0000008287 New energy: -10089.8745337147 LBFGS step = 0.000000829 Function value and RMS = -10089.8745337147 0.0000011183 after 9840 LBFGS steps Proposed step size: 0.0000019831 New energy: -10089.8745336840 LBFGS step = 0.000001983 Function value and RMS = -10089.8745336840 0.0000014839 after 9841 LBFGS steps Proposed step size: 0.0000052387 New energy: -10089.8745337175 LBFGS step = 0.000005239 Function value and RMS = -10089.8745337175 0.0000022933 after 9842 LBFGS steps Proposed step size: 0.0000091308 New energy: -10089.8745336356 LBFGS step = 0.000009131 Function value and RMS = -10089.8745336356 0.0000017850 after 9843 LBFGS steps Proposed step size: 0.0000046806 New energy: -10089.8745336877 LBFGS step = 0.000004681 Function value and RMS = -10089.8745336877 0.0000014094 after 9844 LBFGS steps Proposed step size: 0.0000077227 New energy: -10089.8745336216 LBFGS step = 0.000007723 Function value and RMS = -10089.8745336216 0.0000021222 after 9845 LBFGS steps Proposed step size: 0.0000028617 New energy: -10089.8745337110 LBFGS step = 0.000002862 Function value and RMS = -10089.8745337110 0.0000020488 after 9846 LBFGS steps Proposed step size: 0.0000018796 New energy: -10089.8745337008 LBFGS step = 0.000001880 Function value and RMS = -10089.8745337008 0.0000017245 after 9847 LBFGS steps Proposed step size: 0.0000058161 New energy: -10089.8745337240 LBFGS step = 0.000005816 Function value and RMS = -10089.8745337240 0.0000026171 after 9848 LBFGS steps Proposed step size: 0.0000038164 New energy: -10089.8745336868 LBFGS step = 0.000003816 Function value and RMS = -10089.8745336868 0.0000021604 after 9849 LBFGS steps Proposed step size: 0.0000019204 New energy: -10089.8745336486 LBFGS step = 0.000001920 Function value and RMS = -10089.8745336486 0.0000017442 after 9850 LBFGS steps Proposed step size: 0.0000099644 New energy: -10089.8745336542 LBFGS step = 0.000009964 Function value and RMS = -10089.8745336542 0.0000023295 after 9851 LBFGS steps Proposed step size: 0.0000062777 New energy: -10089.8745336467 LBFGS step = 0.000006278 Function value and RMS = -10089.8745336467 0.0000027969 after 9852 LBFGS steps Proposed step size: 0.0000004408 New energy: -10089.8745336430 LBFGS step = 0.000000441 Function value and RMS = -10089.8745336430 0.0000017687 after 9853 LBFGS steps Proposed step size: 0.0000040610 New energy: -10089.8745336523 LBFGS step = 0.000004061 Function value and RMS = -10089.8745336523 0.0000014223 after 9854 LBFGS steps Proposed step size: 0.0000037105 New energy: -10089.8745336793 LBFGS step = 0.000003710 Function value and RMS = -10089.8745336793 0.0000016466 after 9855 LBFGS steps Proposed step size: 0.0000108859 New energy: -10089.8745337101 LBFGS step = 0.000010886 Function value and RMS = -10089.8745337101 0.0000047201 after 9856 LBFGS steps Proposed step size: 0.0000058055 New energy: -10089.8745337101 LBFGS step = 0.000005806 Function value and RMS = -10089.8745337101 0.0000016020 after 9857 LBFGS steps Proposed step size: 0.0000014089 New energy: -10089.8745336886 LBFGS step = 0.000001409 Function value and RMS = -10089.8745336886 0.0000013016 after 9858 LBFGS steps Proposed step size: 0.0000033546 New energy: -10089.8745336244 LBFGS step = 0.000003355 Function value and RMS = -10089.8745336244 0.0000016365 after 9859 LBFGS steps Proposed step size: 0.0000065771 New energy: -10089.8745337455 LBFGS step = 0.000006577 Function value and RMS = -10089.8745337455 0.0000037687 after 9860 LBFGS steps Proposed step size: 0.0000041125 New energy: -10089.8745336523 LBFGS step = 0.000004112 Function value and RMS = -10089.8745336523 0.0000017388 after 9861 LBFGS steps Proposed step size: 0.0000035850 New energy: -10089.8745336840 LBFGS step = 0.000003585 Function value and RMS = -10089.8745336840 0.0000012643 after 9862 LBFGS steps Proposed step size: 0.0000035237 New energy: -10089.8745336570 LBFGS step = 0.000003524 Function value and RMS = -10089.8745336570 0.0000015155 after 9863 LBFGS steps Proposed step size: 0.0000067688 New energy: -10089.8745336933 LBFGS step = 0.000006769 Function value and RMS = -10089.8745336933 0.0000030967 after 9864 LBFGS steps Proposed step size: 0.0000043652 New energy: -10089.8745336793 LBFGS step = 0.000004365 Function value and RMS = -10089.8745336793 0.0000016946 after 9865 LBFGS steps Proposed step size: 0.0000023403 New energy: -10089.8745336169 LBFGS step = 0.000002340 Function value and RMS = -10089.8745336169 0.0000013695 after 9866 LBFGS steps Proposed step size: 0.0000035594 New energy: -10089.8745337110 LBFGS step = 0.000003559 Function value and RMS = -10089.8745337110 0.0000019719 after 9867 LBFGS steps Proposed step size: 0.0000049236 New energy: -10089.8745336160 LBFGS step = 0.000004924 Function value and RMS = -10089.8745336160 0.0000024171 after 9868 LBFGS steps Proposed step size: 0.0000032250 New energy: -10089.8745337343 LBFGS step = 0.000003225 Function value and RMS = -10089.8745337343 0.0000017378 after 9869 LBFGS steps Proposed step size: 0.0000080732 New energy: -10089.8745336346 LBFGS step = 0.000008073 Function value and RMS = -10089.8745336346 0.0000019397 after 9870 LBFGS steps Proposed step size: 0.0000041940 New energy: -10089.8745336477 LBFGS step = 0.000004194 Function value and RMS = -10089.8745336477 0.0000025475 after 9871 LBFGS steps Proposed step size: 0.0000016552 New energy: -10089.8745336821 LBFGS step = 0.000001655 Function value and RMS = -10089.8745336821 0.0000018561 after 9872 LBFGS steps Proposed step size: 0.0000070619 New energy: -10089.8745337157 LBFGS step = 0.000007062 Function value and RMS = -10089.8745337157 0.0000016569 after 9873 LBFGS steps Proposed step size: 0.0000034889 New energy: -10089.8745336533 LBFGS step = 0.000003489 Function value and RMS = -10089.8745336533 0.0000021313 after 9874 LBFGS steps Proposed step size: 0.0000041304 New energy: -10089.8745337026 LBFGS step = 0.000004130 Function value and RMS = -10089.8745337026 0.0000019401 after 9875 LBFGS steps Proposed step size: 0.0000124107 New energy: -10089.8745337520 LBFGS step = 0.000012411 Function value and RMS = -10089.8745337520 0.0000049033 after 9876 LBFGS steps Proposed step size: 0.0000009781 New energy: -10089.8745336616 LBFGS step = 0.000000978 Function value and RMS = -10089.8745336616 0.0000014889 after 9877 LBFGS steps Proposed step size: 0.0000003022 New energy: -10089.8745337157 LBFGS step = 0.000000302 Function value and RMS = -10089.8745337157 0.0000012950 after 9878 LBFGS steps Proposed step size: 0.0000040342 New energy: -10089.8745336393 LBFGS step = 0.000004034 Function value and RMS = -10089.8745336393 0.0000017047 after 9879 LBFGS steps Proposed step size: 0.0000090292 New energy: -10089.8745336831 LBFGS step = 0.000009029 Function value and RMS = -10089.8745336831 0.0000048217 after 9880 LBFGS steps Proposed step size: 0.0000009864 New energy: -10089.8745336505 LBFGS step = 0.000000986 Function value and RMS = -10089.8745336505 0.0000017602 after 9881 LBFGS steps Proposed step size: 0.0000029107 New energy: -10089.8745336421 LBFGS step = 0.000002911 Function value and RMS = -10089.8745336421 0.0000012698 after 9882 LBFGS steps Proposed step size: 0.0000057048 New energy: -10089.8745336663 LBFGS step = 0.000005705 Function value and RMS = -10089.8745336663 0.0000017144 after 9883 LBFGS steps Proposed step size: 0.0000065172 New energy: -10089.8745337194 LBFGS step = 0.000006517 Function value and RMS = -10089.8745337194 0.0000019128 after 9884 LBFGS steps Proposed step size: 0.0000149663 New energy: -10089.8745336682 LBFGS step = 0.000014966 Function value and RMS = -10089.8745336682 0.0000075079 after 9885 LBFGS steps Proposed step size: 0.0000010137 New energy: -10089.8745337166 LBFGS step = 0.000001014 Function value and RMS = -10089.8745337166 0.0000018287 after 9886 LBFGS steps Proposed step size: 0.0000004643 New energy: -10089.8745336495 LBFGS step = 0.000000464 Function value and RMS = -10089.8745336495 0.0000011632 after 9887 LBFGS steps Proposed step size: 0.0000027532 New energy: -10089.8745336495 LBFGS step = 0.000002753 Function value and RMS = -10089.8745336495 0.0000015664 after 9888 LBFGS steps Proposed step size: 0.0000056148 New energy: -10089.8745337119 LBFGS step = 0.000005615 Function value and RMS = -10089.8745337119 0.0000017400 after 9889 LBFGS steps Proposed step size: 0.0000166535 New energy: -10089.8745336635 LBFGS step = 0.000016654 Function value and RMS = -10089.8745336635 0.0000094133 after 9890 LBFGS steps Proposed step size: 0.0000024164 New energy: -10089.8745336365 LBFGS step = 0.000002416 Function value and RMS = -10089.8745336365 0.0000015904 after 9891 LBFGS steps Proposed step size: 0.0000010566 New energy: -10089.8745336486 LBFGS step = 0.000001057 Function value and RMS = -10089.8745336486 0.0000011780 after 9892 LBFGS steps Proposed step size: 0.0000051759 New energy: -10089.8745336486 LBFGS step = 0.000005176 Function value and RMS = -10089.8745336486 0.0000014794 after 9893 LBFGS steps Proposed step size: 0.0000056281 New energy: -10089.8745337194 LBFGS step = 0.000005628 Function value and RMS = -10089.8745337194 0.0000024971 after 9894 LBFGS steps Proposed step size: 0.0000091289 New energy: -10089.8745336616 LBFGS step = 0.000009129 Function value and RMS = -10089.8745336616 0.0000017379 after 9895 LBFGS steps Proposed step size: 0.0000024306 New energy: -10089.8745336691 LBFGS step = 0.000002431 Function value and RMS = -10089.8745336691 0.0000013857 after 9896 LBFGS steps Proposed step size: 0.0000038523 New energy: -10089.8745336374 LBFGS step = 0.000003852 Function value and RMS = -10089.8745336374 0.0000022932 after 9897 LBFGS steps Proposed step size: 0.0000041952 New energy: -10089.8745337147 LBFGS step = 0.000004195 Function value and RMS = -10089.8745337147 0.0000023339 after 9898 LBFGS steps Proposed step size: 0.0000025556 New energy: -10089.8745336719 LBFGS step = 0.000002556 Function value and RMS = -10089.8745336719 0.0000017461 after 9899 LBFGS steps Proposed step size: 0.0000086145 New energy: -10089.8745336495 LBFGS step = 0.000008614 Function value and RMS = -10089.8745336495 0.0000022390 after 9900 LBFGS steps Proposed step size: 0.0000047783 New energy: -10089.8745336365 LBFGS step = 0.000004778 Function value and RMS = -10089.8745336365 0.0000022079 after 9901 LBFGS steps Proposed step size: 0.0000014377 New energy: -10089.8745336374 LBFGS step = 0.000001438 Function value and RMS = -10089.8745336374 0.0000017877 after 9902 LBFGS steps Proposed step size: 0.0000075211 New energy: -10089.8745336458 LBFGS step = 0.000007521 Function value and RMS = -10089.8745336458 0.0000025109 after 9903 LBFGS steps Proposed step size: 0.0000042221 New energy: -10089.8745336849 LBFGS step = 0.000004222 Function value and RMS = -10089.8745336849 0.0000030637 after 9904 LBFGS steps Proposed step size: 0.0000005367 New energy: -10089.8745337054 LBFGS step = 0.000000537 Function value and RMS = -10089.8745337054 0.0000016736 after 9905 LBFGS steps Proposed step size: 0.0000018985 New energy: -10089.8745337045 LBFGS step = 0.000001898 Function value and RMS = -10089.8745337045 0.0000011775 after 9906 LBFGS steps Proposed step size: 0.0000045275 New energy: -10089.8745336160 LBFGS step = 0.000004527 Function value and RMS = -10089.8745336160 0.0000017347 after 9907 LBFGS steps Proposed step size: 0.0000066732 New energy: -10089.8745337380 LBFGS step = 0.000006673 Function value and RMS = -10089.8745337380 0.0000018491 after 9908 LBFGS steps Proposed step size: 0.0000173437 New energy: -10089.8745336523 LBFGS step = 0.000017344 Function value and RMS = -10089.8745336523 0.0000112026 after 9909 LBFGS steps Proposed step size: 0.0000047240 New energy: -10089.8745336188 LBFGS step = 0.000004724 Function value and RMS = -10089.8745336188 0.0000016341 after 9910 LBFGS steps Proposed step size: 0.0000003026 New energy: -10089.8745336384 LBFGS step = 0.000000303 Function value and RMS = -10089.8745336384 0.0000012182 after 9911 LBFGS steps Proposed step size: 0.0000043331 New energy: -10089.8745336272 LBFGS step = 0.000004333 Function value and RMS = -10089.8745336272 0.0000015101 after 9912 LBFGS steps Proposed step size: 0.0000060971 New energy: -10089.8745337185 LBFGS step = 0.000006097 Function value and RMS = -10089.8745337185 0.0000020038 after 9913 LBFGS steps Proposed step size: 0.0000134302 New energy: -10089.8745336654 LBFGS step = 0.000013430 Function value and RMS = -10089.8745336654 0.0000033227 after 9914 LBFGS steps Proposed step size: 0.0000002079 New energy: -10089.8745336598 LBFGS step = 0.000000208 Function value and RMS = -10089.8745336598 0.0000014383 after 9915 LBFGS steps Proposed step size: 0.0000003600 New energy: -10089.8745336533 LBFGS step = 0.000000360 Function value and RMS = -10089.8745336533 0.0000014580 after 9916 LBFGS steps Proposed step size: 0.0000032344 New energy: -10089.8745336169 LBFGS step = 0.000003234 Function value and RMS = -10089.8745336169 0.0000019318 after 9917 LBFGS steps Proposed step size: 0.0000087774 New energy: -10089.8745337352 LBFGS step = 0.000008777 Function value and RMS = -10089.8745337352 0.0000039436 after 9918 LBFGS steps Proposed step size: 0.0000041522 New energy: -10089.8745336905 LBFGS step = 0.000004152 Function value and RMS = -10089.8745336905 0.0000017978 after 9919 LBFGS steps Proposed step size: 0.0000048499 New energy: -10089.8745337026 LBFGS step = 0.000004850 Function value and RMS = -10089.8745337026 0.0000014515 after 9920 LBFGS steps Proposed step size: 0.0000053820 New energy: -10089.8745336775 LBFGS step = 0.000005382 Function value and RMS = -10089.8745336775 0.0000017981 after 9921 LBFGS steps Proposed step size: 0.0000093476 New energy: -10089.8745337063 LBFGS step = 0.000009348 Function value and RMS = -10089.8745337063 0.0000030710 after 9922 LBFGS steps Proposed step size: 0.0000074196 New energy: -10089.8745336970 LBFGS step = 0.000007420 Function value and RMS = -10089.8745336970 0.0000018171 after 9923 LBFGS steps Proposed step size: 0.0000013651 New energy: -10089.8745336654 LBFGS step = 0.000001365 Function value and RMS = -10089.8745336654 0.0000013888 after 9924 LBFGS steps Proposed step size: 0.0000017681 New energy: -10089.8745336412 LBFGS step = 0.000001768 Function value and RMS = -10089.8745336412 0.0000021880 after 9925 LBFGS steps Proposed step size: 0.0000035308 New energy: -10089.8745337091 LBFGS step = 0.000003531 Function value and RMS = -10089.8745337091 0.0000023270 after 9926 LBFGS steps Proposed step size: 0.0000041211 New energy: -10089.8745337082 LBFGS step = 0.000004121 Function value and RMS = -10089.8745337082 0.0000018786 after 9927 LBFGS steps Proposed step size: 0.0000112922 New energy: -10089.8745336439 LBFGS step = 0.000011292 Function value and RMS = -10089.8745336439 0.0000028320 after 9928 LBFGS steps Proposed step size: 0.0000050961 New energy: -10089.8745336672 LBFGS step = 0.000005096 Function value and RMS = -10089.8745336672 0.0000021216 after 9929 LBFGS steps Proposed step size: 0.0000001680 New energy: -10089.8745336244 LBFGS step = 0.000000168 Function value and RMS = -10089.8745336244 0.0000016537 after 9930 LBFGS steps Proposed step size: 0.0000039075 New energy: -10089.8745336886 LBFGS step = 0.000003908 Function value and RMS = -10089.8745336886 0.0000018852 after 9931 LBFGS steps Proposed step size: 0.0000049843 New energy: -10089.8745336756 LBFGS step = 0.000004984 Function value and RMS = -10089.8745336756 0.0000027249 after 9932 LBFGS steps Proposed step size: 0.0000017988 New energy: -10089.8745337296 LBFGS step = 0.000001799 Function value and RMS = -10089.8745337296 0.0000018757 after 9933 LBFGS steps Proposed step size: 0.0000087563 New energy: -10089.8745336449 LBFGS step = 0.000008756 Function value and RMS = -10089.8745336449 0.0000014381 after 9934 LBFGS steps Proposed step size: 0.0000041722 New energy: -10089.8745336886 LBFGS step = 0.000004172 Function value and RMS = -10089.8745336886 0.0000016024 after 9935 LBFGS steps Proposed step size: 0.0000136593 New energy: -10089.8745337185 LBFGS step = 0.000013659 Function value and RMS = -10089.8745337185 0.0000036679 after 9936 LBFGS steps Proposed step size: 0.0000002077 New energy: -10089.8745336961 LBFGS step = 0.000000208 Function value and RMS = -10089.8745336961 0.0000014779 after 9937 LBFGS steps Proposed step size: 0.0000011435 New energy: -10089.8745337361 LBFGS step = 0.000001143 Function value and RMS = -10089.8745337361 0.0000013976 after 9938 LBFGS steps Proposed step size: 0.0000018503 New energy: -10089.8745336737 LBFGS step = 0.000001850 Function value and RMS = -10089.8745336737 0.0000017590 after 9939 LBFGS steps Proposed step size: 0.0000090724 New energy: -10089.8745337427 LBFGS step = 0.000009072 Function value and RMS = -10089.8745337427 0.0000052054 after 9940 LBFGS steps Proposed step size: 0.0000001421 New energy: -10089.8745336691 LBFGS step = 0.000000142 Function value and RMS = -10089.8745336691 0.0000014575 after 9941 LBFGS steps Proposed step size: 0.0000024367 New energy: -10089.8745336579 LBFGS step = 0.000002437 Function value and RMS = -10089.8745336579 0.0000010981 after 9942 LBFGS steps Proposed step size: 0.0000058865 New energy: -10089.8745337054 LBFGS step = 0.000005886 Function value and RMS = -10089.8745337054 0.0000014370 after 9943 LBFGS steps Proposed step size: 0.0000053906 New energy: -10089.8745336412 LBFGS step = 0.000005391 Function value and RMS = -10089.8745336412 0.0000019705 after 9944 LBFGS steps Proposed step size: 0.0000117299 New energy: -10089.8745336765 LBFGS step = 0.000011730 Function value and RMS = -10089.8745336765 0.0000028692 after 9945 LBFGS steps Proposed step size: 0.0000019381 New energy: -10089.8745336542 LBFGS step = 0.000001938 Function value and RMS = -10089.8745336542 0.0000013133 after 9946 LBFGS steps Proposed step size: 0.0000020036 New energy: -10089.8745336421 LBFGS step = 0.000002004 Function value and RMS = -10089.8745336421 0.0000013566 after 9947 LBFGS steps Proposed step size: 0.0000007615 New energy: -10089.8745336868 LBFGS step = 0.000000762 Function value and RMS = -10089.8745336868 0.0000017365 after 9948 LBFGS steps Proposed step size: 0.0000061721 New energy: -10089.8745336691 LBFGS step = 0.000006172 Function value and RMS = -10089.8745336691 0.0000038756 after 9949 LBFGS steps Proposed step size: 0.0000028798 New energy: -10089.8745336803 LBFGS step = 0.000002880 Function value and RMS = -10089.8745336803 0.0000014685 after 9950 LBFGS steps Proposed step size: 0.0000042526 New energy: -10089.8745337399 LBFGS step = 0.000004253 Function value and RMS = -10089.8745337399 0.0000011856 after 9951 LBFGS steps Proposed step size: 0.0000050846 New energy: -10089.8745336970 LBFGS step = 0.000005085 Function value and RMS = -10089.8745336970 0.0000015034 after 9952 LBFGS steps Proposed step size: 0.0000063396 New energy: -10089.8745336821 LBFGS step = 0.000006340 Function value and RMS = -10089.8745336821 0.0000019891 after 9953 LBFGS steps Proposed step size: 0.0000112122 New energy: -10089.8745337101 LBFGS step = 0.000011212 Function value and RMS = -10089.8745337101 0.0000042750 after 9954 LBFGS steps Proposed step size: 0.0000034785 New energy: -10089.8745336747 LBFGS step = 0.000003478 Function value and RMS = -10089.8745336747 0.0000013509 after 9955 LBFGS steps Proposed step size: 0.0000021430 New energy: -10089.8745336775 LBFGS step = 0.000002143 Function value and RMS = -10089.8745336775 0.0000012065 after 9956 LBFGS steps Proposed step size: 0.0000003965 New energy: -10089.8745337250 LBFGS step = 0.000000397 Function value and RMS = -10089.8745337250 0.0000015813 after 9957 LBFGS steps Proposed step size: 0.0000043139 New energy: -10089.8745336663 LBFGS step = 0.000004314 Function value and RMS = -10089.8745336663 0.0000019843 after 9958 LBFGS steps Proposed step size: 0.0000132342 New energy: -10089.8745336710 LBFGS step = 0.000013234 Function value and RMS = -10089.8745336710 0.0000058495 after 9959 LBFGS steps Proposed step size: 0.0000004767 New energy: -10089.8745336225 LBFGS step = 0.000000477 Function value and RMS = -10089.8745336225 0.0000014837 after 9960 LBFGS steps Proposed step size: 0.0000026232 New energy: -10089.8745336924 LBFGS step = 0.000002623 Function value and RMS = -10089.8745336924 0.0000011756 after 9961 LBFGS steps Proposed step size: 0.0000065987 New energy: -10089.8745337138 LBFGS step = 0.000006599 Function value and RMS = -10089.8745337138 0.0000016634 after 9962 LBFGS steps Proposed step size: 0.0000063399 New energy: -10089.8745336328 LBFGS step = 0.000006340 Function value and RMS = -10089.8745336328 0.0000021472 after 9963 LBFGS steps Proposed step size: 0.0000135666 New energy: -10089.8745337203 LBFGS step = 0.000013567 Function value and RMS = -10089.8745337203 0.0000041996 after 9964 LBFGS steps Proposed step size: 0.0000028717 New energy: -10089.8745336933 LBFGS step = 0.000002872 Function value and RMS = -10089.8745336933 0.0000014246 after 9965 LBFGS steps Proposed step size: 0.0000023422 New energy: -10089.8745336747 LBFGS step = 0.000002342 Function value and RMS = -10089.8745336747 0.0000013217 after 9966 LBFGS steps Proposed step size: 0.0000004561 New energy: -10089.8745336896 LBFGS step = 0.000000456 Function value and RMS = -10089.8745336896 0.0000016426 after 9967 LBFGS steps Proposed step size: 0.0000044659 New energy: -10089.8745335890 LBFGS step = 0.000004466 Function value and RMS = -10089.8745335890 0.0000025069 after 9968 LBFGS steps Proposed step size: 0.0000091904 New energy: -10089.8745336346 LBFGS step = 0.000009190 Function value and RMS = -10089.8745336346 0.0000019856 after 9969 LBFGS steps Proposed step size: 0.0000049067 New energy: -10089.8745336654 LBFGS step = 0.000004907 Function value and RMS = -10089.8745336654 0.0000013344 after 9970 LBFGS steps Proposed step size: 0.0000084825 New energy: -10089.8745336775 LBFGS step = 0.000008483 Function value and RMS = -10089.8745336775 0.0000019410 after 9971 LBFGS steps Proposed step size: 0.0000047579 New energy: -10089.8745336737 LBFGS step = 0.000004758 Function value and RMS = -10089.8745336737 0.0000024707 after 9972 LBFGS steps Proposed step size: 0.0000019367 New energy: -10089.8745337063 LBFGS step = 0.000001937 Function value and RMS = -10089.8745337063 0.0000019255 after 9973 LBFGS steps Proposed step size: 0.0000049821 New energy: -10089.8745337138 LBFGS step = 0.000004982 Function value and RMS = -10089.8745337138 0.0000023490 after 9974 LBFGS steps Proposed step size: 0.0000031008 New energy: -10089.8745336207 LBFGS step = 0.000003101 Function value and RMS = -10089.8745336207 0.0000028310 after 9975 LBFGS steps Proposed step size: 0.0000002570 New energy: -10089.8745336505 LBFGS step = 0.000000257 Function value and RMS = -10089.8745336505 0.0000015991 after 9976 LBFGS steps Proposed step size: 0.0000034452 New energy: -10089.8745335797 LBFGS step = 0.000003445 Function value and RMS = -10089.8745335797 0.0000012974 after 9977 LBFGS steps Proposed step size: 0.0000053422 New energy: -10089.8745336328 LBFGS step = 0.000005342 Function value and RMS = -10089.8745336328 0.0000016089 after 9978 LBFGS steps Proposed step size: 0.0000064910 New energy: -10089.8745336272 LBFGS step = 0.000006491 Function value and RMS = -10089.8745336272 0.0000017232 after 9979 LBFGS steps Proposed step size: 0.0000184078 New energy: -10089.8745336067 LBFGS step = 0.000018408 Function value and RMS = -10089.8745336067 0.0000085461 after 9980 LBFGS steps Proposed step size: 0.0000083014 New energy: -10089.8745336579 LBFGS step = 0.000008301 Function value and RMS = -10089.8745336579 0.0000012888 after 9981 LBFGS steps Proposed step size: 0.0000007994 New energy: -10089.8745336793 LBFGS step = 0.000000799 Function value and RMS = -10089.8745336793 0.0000010724 after 9982 LBFGS steps Proposed step size: 0.0000019895 New energy: -10089.8745336002 LBFGS step = 0.000001989 Function value and RMS = -10089.8745336002 0.0000014904 after 9983 LBFGS steps Proposed step size: 0.0000039363 New energy: -10089.8745336402 LBFGS step = 0.000003936 Function value and RMS = -10089.8745336402 0.0000030627 after 9984 LBFGS steps Proposed step size: 0.0000038865 New energy: -10089.8745336626 LBFGS step = 0.000003886 Function value and RMS = -10089.8745336626 0.0000015231 after 9985 LBFGS steps Proposed step size: 0.0000053107 New energy: -10089.8745336365 LBFGS step = 0.000005311 Function value and RMS = -10089.8745336365 0.0000012050 after 9986 LBFGS steps Proposed step size: 0.0000047342 New energy: -10089.8745336821 LBFGS step = 0.000004734 Function value and RMS = -10089.8745336821 0.0000014815 after 9987 LBFGS steps Proposed step size: 0.0000069763 New energy: -10089.8745336747 LBFGS step = 0.000006976 Function value and RMS = -10089.8745336747 0.0000035005 after 9988 LBFGS steps Proposed step size: 0.0000025659 New energy: -10089.8745337008 LBFGS step = 0.000002566 Function value and RMS = -10089.8745337008 0.0000015395 after 9989 LBFGS steps Proposed step size: 0.0000002942 New energy: -10089.8745337352 LBFGS step = 0.000000294 Function value and RMS = -10089.8745337352 0.0000012283 after 9990 LBFGS steps Proposed step size: 0.0000012743 New energy: -10089.8745337101 LBFGS step = 0.000001274 Function value and RMS = -10089.8745337101 0.0000014883 after 9991 LBFGS steps Proposed step size: 0.0000045967 New energy: -10089.8745335694 LBFGS step = 0.000004597 Function value and RMS = -10089.8745335694 0.0000024541 after 9992 LBFGS steps Proposed step size: 0.0000049232 New energy: -10089.8745335974 LBFGS step = 0.000004923 Function value and RMS = -10089.8745335974 0.0000014998 after 9993 LBFGS steps Proposed step size: 0.0000037976 New energy: -10089.8745336505 LBFGS step = 0.000003798 Function value and RMS = -10089.8745336505 0.0000011752 after 9994 LBFGS steps Proposed step size: 0.0000059973 New energy: -10089.8745336514 LBFGS step = 0.000005997 Function value and RMS = -10089.8745336514 0.0000019055 after 9995 LBFGS steps Proposed step size: 0.0000037947 New energy: -10089.8745336328 LBFGS step = 0.000003795 Function value and RMS = -10089.8745336328 0.0000017754 after 9996 LBFGS steps Proposed step size: 0.0000021450 New energy: -10089.8745337166 LBFGS step = 0.000002145 Function value and RMS = -10089.8745337166 0.0000014793 after 9997 LBFGS steps Proposed step size: 0.0000055078 New energy: -10089.8745336952 LBFGS step = 0.000005508 Function value and RMS = -10089.8745336952 0.0000028344 after 9998 LBFGS steps Proposed step size: 0.0000018138 New energy: -10089.8745336859 LBFGS step = 0.000001814 Function value and RMS = -10089.8745336859 0.0000015270 after 9999 LBFGS steps Proposed step size: 0.0000006141 New energy: -10089.8745336924 LBFGS step = 0.000000614 Function value and RMS = -10089.8745336924 0.0000013045 after 10000 LBFGS steps Proposed step size: 0.0000062759 New energy: -10089.8745337017 LBFGS step = 0.000006276 Function value and RMS = -10089.8745337017 0.0000016353 after 10001 LBFGS steps Proposed step size: 0.0000064439 New energy: -10089.8745336859 LBFGS step = 0.000006444 Function value and RMS = -10089.8745336859 0.0000034371 after 10002 LBFGS steps Proposed step size: 0.0000000756 New energy: -10089.8745336654 LBFGS step = 0.000000076 Function value and RMS = -10089.8745336654 0.0000014387 after 10003 LBFGS steps Proposed step size: 0.0000017632 New energy: -10089.8745336151 LBFGS step = 0.000001763 Function value and RMS = -10089.8745336151 0.0000009638 after 10004 LBFGS steps Diagonal inverse Hessian elements = 0.0004530721 Reason for termination: Convergence achieved Resetting LBFGS minimizer CUDA LBFGS Function value and RMS = -10088.7563199280 0.1230150226 after 0 LBFGS steps lbfgs.cu> setting minimum LBFGS steps to 1000 First step factor: 0.1254345581 ,factor on device: 0.1254345581 ,G norm: 7.9722846339 Proposed step size: 0.7972284634 New energy: -10078.2012445712 Function increased from -10088.7563199280 to -10078.2012445712 - reducing step size to 0.0100000000 New energy: -10088.7223909730 Function increased from -10088.7563199280 to -10088.7223909730 - reducing step size to 0.0010000000 New energy: -10088.7631555032 LBFGS step = 0.001000000 Function value and RMS = -10088.7631555032 0.0880544312 after 1 LBFGS steps Proposed step size: 0.0026029858 New energy: -10088.7706727041 LBFGS step = 0.002602986 Function value and RMS = -10088.7706727041 0.0116086555 after 2 LBFGS steps Proposed step size: 0.0003545477 New energy: -10088.7709212620 LBFGS step = 0.000354548 Function value and RMS = -10088.7709212620 0.0112614402 after 3 LBFGS steps Proposed step size: 0.0071085927 New energy: -10088.7744387155 LBFGS step = 0.007108593 Function value and RMS = -10088.7744387155 0.0263567423 after 4 LBFGS steps Proposed step size: 0.0112147224 New energy: -10088.7792626256 LBFGS step = 0.011214722 Function value and RMS = -10088.7792626256 0.0446926488 after 5 LBFGS steps Proposed step size: 0.0547586565 New energy: -10088.8007332888 LBFGS step = 0.054758656 Function value and RMS = -10088.8007332888 0.0969508092 after 6 LBFGS steps Proposed step size: 0.1816978808 New energy: -10088.7799982699 Function increased from -10088.8007332888 to -10088.7799982699 - reducing step size to 0.0100000000 New energy: -10088.8050723718 LBFGS step = 0.010000000 Function value and RMS = -10088.8050723718 0.1071057656 after 7 LBFGS steps Proposed step size: 0.2658902954 New energy: -10088.8011070406 Function increased from -10088.8050723718 to -10088.8011070406 - reducing step size to 0.0100000000 New energy: -10088.8102922607 LBFGS step = 0.010000000 Function value and RMS = -10088.8102922607 0.1162947380 after 8 LBFGS steps Proposed step size: 0.4254323254 New energy: -10088.8073286712 Function increased from -10088.8102922607 to -10088.8073286712 - reducing step size to 0.0100000000 New energy: -10088.8160415115 LBFGS step = 0.010000000 Function value and RMS = -10088.8160415115 0.1256669831 after 9 LBFGS steps Proposed step size: 0.3317612033 New energy: -10088.8098044163 Function increased from -10088.8160415115 to -10088.8098044163 - reducing step size to 0.0100000000 New energy: -10088.8222250063 LBFGS step = 0.010000000 Function value and RMS = -10088.8222250063 0.1355980489 after 10 LBFGS steps Proposed step size: 0.2340595028 New energy: -10088.8112208201 Function increased from -10088.8222250063 to -10088.8112208201 - reducing step size to 0.0100000000 New energy: -10088.8288532877 LBFGS step = 0.010000000 Function value and RMS = -10088.8288532877 0.1461980746 after 11 LBFGS steps Proposed step size: 0.1722440770 New energy: -10088.8128125574 Function increased from -10088.8288532877 to -10088.8128125574 - reducing step size to 0.0100000000 New energy: -10088.8360012015 LBFGS step = 0.010000000 Function value and RMS = -10088.8360012015 0.1574583449 after 12 LBFGS steps Proposed step size: 0.1340488716 New energy: -10088.8154454799 Function increased from -10088.8360012015 to -10088.8154454799 - reducing step size to 0.0100000000 New energy: -10088.8437992521 LBFGS step = 0.010000000 Function value and RMS = -10088.8437992521 0.1692995698 after 13 LBFGS steps Proposed step size: 0.1096324193 New energy: -10088.8198960302 Function increased from -10088.8437992521 to -10088.8198960302 - reducing step size to 0.0100000000 New energy: -10088.8524351073 LBFGS step = 0.010000000 Function value and RMS = -10088.8524351073 0.1815834351 after 14 LBFGS steps Proposed step size: 0.0934746879 New energy: -10088.8420656966 Function increased from -10088.8524351073 to -10088.8420656966 - reducing step size to 0.0093474688 New energy: -10088.8615557384 LBFGS step = 0.009347469 Function value and RMS = -10088.8615557384 0.1931827781 after 15 LBFGS steps Proposed step size: 0.0841795176 New energy: -10088.8719642079 LBFGS step = 0.084179518 Function value and RMS = -10088.8719642079 0.4131911751 after 16 LBFGS steps Proposed step size: 0.0501989507 New energy: -10088.9160464089 LBFGS step = 0.050198951 Function value and RMS = -10088.9160464089 0.2276845199 after 17 LBFGS steps Proposed step size: 0.0067092147 New energy: -10088.9380766666 LBFGS step = 0.006709215 Function value and RMS = -10088.9380766666 0.2148808073 after 18 LBFGS steps Proposed step size: 0.0432264774 New energy: -10089.0163926007 LBFGS step = 0.043226477 Function value and RMS = -10089.0163926007 0.2548162507 after 19 LBFGS steps Proposed step size: 0.0273277601 New energy: -10089.0691016736 LBFGS step = 0.027327760 Function value and RMS = -10089.0691016736 0.2459789183 after 20 LBFGS steps Proposed step size: 0.0560788314 New energy: -10089.1330082119 LBFGS step = 0.056078831 Function value and RMS = -10089.1330082119 0.2631992824 after 21 LBFGS steps Proposed step size: 0.0358558482 New energy: -10089.2110794531 LBFGS step = 0.035855848 Function value and RMS = -10089.2110794531 0.1569865599 after 22 LBFGS steps Proposed step size: 0.0278213067 New energy: -10089.2637568545 LBFGS step = 0.027821307 Function value and RMS = -10089.2637568545 0.1452993011 after 23 LBFGS steps Proposed step size: 0.0427761119 New energy: -10089.3145028958 LBFGS step = 0.042776112 Function value and RMS = -10089.3145028958 0.1579218429 after 24 LBFGS steps Proposed step size: 0.0614728552 New energy: -10089.3296134658 LBFGS step = 0.061472855 Function value and RMS = -10089.3296134658 0.2328449955 after 25 LBFGS steps Proposed step size: 0.0309800113 New energy: -10089.3273668811 Function increased from -10089.3296134658 to -10089.3273668811 - reducing step size to 0.0030980011 New energy: -10089.3398464229 LBFGS step = 0.003098001 Function value and RMS = -10089.3398464229 0.2117106140 after 26 LBFGS steps Proposed step size: 0.0139803812 New energy: -10089.3884071531 LBFGS step = 0.013980381 Function value and RMS = -10089.3884071531 0.0684487686 after 27 LBFGS steps Proposed step size: 0.0167919857 New energy: -10089.4054395240 LBFGS step = 0.016791986 Function value and RMS = -10089.4054395240 0.0687378102 after 28 LBFGS steps Proposed step size: 0.0334222805 New energy: -10089.4284933694 LBFGS step = 0.033422280 Function value and RMS = -10089.4284933694 0.0644155850 after 29 LBFGS steps Proposed step size: 0.0419533498 New energy: -10089.4297832241 LBFGS step = 0.041953350 Function value and RMS = -10089.4297832241 0.2182614134 after 30 LBFGS steps Proposed step size: 0.0061313720 New energy: -10089.4593753433 LBFGS step = 0.006131372 Function value and RMS = -10089.4593753433 0.0493761065 after 31 LBFGS steps Proposed step size: 0.0095757725 New energy: -10089.4634668939 LBFGS step = 0.009575773 Function value and RMS = -10089.4634668939 0.0384812496 after 32 LBFGS steps Proposed step size: 0.0083191237 New energy: -10089.4691287810 LBFGS step = 0.008319124 Function value and RMS = -10089.4691287810 0.0399771414 after 33 LBFGS steps Proposed step size: 0.0132728513 New energy: -10089.4771867748 LBFGS step = 0.013272851 Function value and RMS = -10089.4771867748 0.0470805579 after 34 LBFGS steps Proposed step size: 0.0159703599 New energy: -10089.4812492291 LBFGS step = 0.015970360 Function value and RMS = -10089.4812492291 0.0796346087 after 35 LBFGS steps Proposed step size: 0.0028546936 New energy: -10089.4872234957 LBFGS step = 0.002854694 Function value and RMS = -10089.4872234957 0.0340315876 after 36 LBFGS steps Proposed step size: 0.0040470154 New energy: -10089.4910930796 LBFGS step = 0.004047015 Function value and RMS = -10089.4910930796 0.0313389550 after 37 LBFGS steps Proposed step size: 0.0086147868 New energy: -10089.4956943830 LBFGS step = 0.008614787 Function value and RMS = -10089.4956943830 0.0432249859 after 38 LBFGS steps Proposed step size: 0.0176015188 New energy: -10089.5024142461 LBFGS step = 0.017601519 Function value and RMS = -10089.5024142461 0.0566208521 after 39 LBFGS steps Proposed step size: 0.0229310802 New energy: -10089.5045709675 LBFGS step = 0.022931080 Function value and RMS = -10089.5045709675 0.0724538069 after 40 LBFGS steps Proposed step size: 0.0068945560 New energy: -10089.5091887806 LBFGS step = 0.006894556 Function value and RMS = -10089.5091887806 0.0267141142 after 41 LBFGS steps Proposed step size: 0.0025848332 New energy: -10089.5108812945 LBFGS step = 0.002584833 Function value and RMS = -10089.5108812945 0.0229311523 after 42 LBFGS steps Proposed step size: 0.0049410689 New energy: -10089.5134093510 LBFGS step = 0.004941069 Function value and RMS = -10089.5134093510 0.0300453718 after 43 LBFGS steps Proposed step size: 0.0082861457 New energy: -10089.5167783108 LBFGS step = 0.008286146 Function value and RMS = -10089.5167783108 0.0409889575 after 44 LBFGS steps Proposed step size: 0.0145287289 New energy: -10089.5200524954 LBFGS step = 0.014528729 Function value and RMS = -10089.5200524954 0.0387075335 after 45 LBFGS steps Proposed step size: 0.0062423910 New energy: -10089.5227804398 LBFGS step = 0.006242391 Function value and RMS = -10089.5227804398 0.0243899263 after 46 LBFGS steps Proposed step size: 0.0110528598 New energy: -10089.5260281200 LBFGS step = 0.011052860 Function value and RMS = -10089.5260281200 0.0316389337 after 47 LBFGS steps Proposed step size: 0.0100709947 New energy: -10089.5286785513 LBFGS step = 0.010070995 Function value and RMS = -10089.5286785513 0.0349564554 after 48 LBFGS steps Proposed step size: 0.0193362750 New energy: -10089.5313809048 LBFGS step = 0.019336275 Function value and RMS = -10089.5313809048 0.0568493623 after 49 LBFGS steps Proposed step size: 0.0031923090 New energy: -10089.5342938900 LBFGS step = 0.003192309 Function value and RMS = -10089.5342938900 0.0247301760 after 50 LBFGS steps Proposed step size: 0.0031431372 New energy: -10089.5355276410 LBFGS step = 0.003143137 Function value and RMS = -10089.5355276410 0.0210149128 after 51 LBFGS steps Proposed step size: 0.0062429749 New energy: -10089.5374636706 LBFGS step = 0.006242975 Function value and RMS = -10089.5374636706 0.0253430947 after 52 LBFGS steps Proposed step size: 0.0101757746 New energy: -10089.5401626779 LBFGS step = 0.010175775 Function value and RMS = -10089.5401626779 0.0392104920 after 53 LBFGS steps Proposed step size: 0.0148562937 New energy: -10089.5433056308 LBFGS step = 0.014856294 Function value and RMS = -10089.5433056308 0.0322681027 after 54 LBFGS steps Proposed step size: 0.0110595995 New energy: -10089.5458731269 LBFGS step = 0.011059600 Function value and RMS = -10089.5458731269 0.0244167640 after 55 LBFGS steps Proposed step size: 0.0123045033 New energy: -10089.5483394973 LBFGS step = 0.012304503 Function value and RMS = -10089.5483394973 0.0268390198 after 56 LBFGS steps Proposed step size: 0.0128526684 New energy: -10089.5508973962 LBFGS step = 0.012852668 Function value and RMS = -10089.5508973962 0.0368415889 after 57 LBFGS steps Proposed step size: 0.0102562524 New energy: -10089.5533436378 LBFGS step = 0.010256252 Function value and RMS = -10089.5533436378 0.0274269591 after 58 LBFGS steps Proposed step size: 0.0042809995 New energy: -10089.5548328552 LBFGS step = 0.004281000 Function value and RMS = -10089.5548328552 0.0170024030 after 59 LBFGS steps Proposed step size: 0.0050024950 New energy: -10089.5558931436 LBFGS step = 0.005002495 Function value and RMS = -10089.5558931436 0.0184305387 after 60 LBFGS steps Proposed step size: 0.0045358426 New energy: -10089.5568668311 LBFGS step = 0.004535843 Function value and RMS = -10089.5568668311 0.0203562735 after 61 LBFGS steps Proposed step size: 0.0101454386 New energy: -10089.5586713571 LBFGS step = 0.010145439 Function value and RMS = -10089.5586713571 0.0212759969 after 62 LBFGS steps Proposed step size: 0.0118512377 New energy: -10089.5596869066 LBFGS step = 0.011851238 Function value and RMS = -10089.5596869066 0.0387148453 after 63 LBFGS steps Proposed step size: 0.0019468190 New energy: -10089.5610699961 LBFGS step = 0.001946819 Function value and RMS = -10089.5610699961 0.0200217793 after 64 LBFGS steps Proposed step size: 0.0035792830 New energy: -10089.5622974699 LBFGS step = 0.003579283 Function value and RMS = -10089.5622974699 0.0195898733 after 65 LBFGS steps Proposed step size: 0.0078813689 New energy: -10089.5640191333 LBFGS step = 0.007881369 Function value and RMS = -10089.5640191333 0.0248087491 after 66 LBFGS steps Proposed step size: 0.0142756937 New energy: -10089.5663908459 LBFGS step = 0.014275694 Function value and RMS = -10089.5663908459 0.0315678942 after 67 LBFGS steps Proposed step size: 0.0268585715 New energy: -10089.5665429067 LBFGS step = 0.026858571 Function value and RMS = -10089.5665429067 0.0571094859 after 68 LBFGS steps Proposed step size: 0.0066504203 New energy: -10089.5692428695 LBFGS step = 0.006650420 Function value and RMS = -10089.5692428695 0.0155016104 after 69 LBFGS steps Proposed step size: 0.0011664233 New energy: -10089.5698942589 LBFGS step = 0.001166423 Function value and RMS = -10089.5698942589 0.0136232340 after 70 LBFGS steps Proposed step size: 0.0047216786 New energy: -10089.5709955730 LBFGS step = 0.004721679 Function value and RMS = -10089.5709955730 0.0190525607 after 71 LBFGS steps Proposed step size: 0.0086848466 New energy: -10089.5721659111 LBFGS step = 0.008684847 Function value and RMS = -10089.5721659111 0.0316105782 after 72 LBFGS steps Proposed step size: 0.0104449026 New energy: -10089.5735759111 LBFGS step = 0.010444903 Function value and RMS = -10089.5735759111 0.0188568003 after 73 LBFGS steps Proposed step size: 0.0077374897 New energy: -10089.5747080864 LBFGS step = 0.007737490 Function value and RMS = -10089.5747080864 0.0141195759 after 74 LBFGS steps Proposed step size: 0.0084736921 New energy: -10089.5759218503 LBFGS step = 0.008473692 Function value and RMS = -10089.5759218503 0.0221585181 after 75 LBFGS steps Proposed step size: 0.0089939747 New energy: -10089.5769777233 LBFGS step = 0.008993975 Function value and RMS = -10089.5769777233 0.0270529516 after 76 LBFGS steps Proposed step size: 0.0054118954 New energy: -10089.5782187460 LBFGS step = 0.005411895 Function value and RMS = -10089.5782187460 0.0208038823 after 77 LBFGS steps Proposed step size: 0.0131334036 New energy: -10089.5803113766 LBFGS step = 0.013133404 Function value and RMS = -10089.5803113766 0.0245215591 after 78 LBFGS steps Proposed step size: 0.0088068870 New energy: -10089.5815079501 LBFGS step = 0.008806887 Function value and RMS = -10089.5815079501 0.0271842475 after 79 LBFGS steps Proposed step size: 0.0048660389 New energy: -10089.5825330820 LBFGS step = 0.004866039 Function value and RMS = -10089.5825330820 0.0213357314 after 80 LBFGS steps Proposed step size: 0.0166767200 New energy: -10089.5841382137 LBFGS step = 0.016676720 Function value and RMS = -10089.5841382137 0.0305376712 after 81 LBFGS steps Proposed step size: 0.0075143934 New energy: -10089.5849958267 LBFGS step = 0.007514393 Function value and RMS = -10089.5849958267 0.0236689411 after 82 LBFGS steps Proposed step size: 0.0006811943 New energy: -10089.5855325414 LBFGS step = 0.000681194 Function value and RMS = -10089.5855325414 0.0162811866 after 83 LBFGS steps Proposed step size: 0.0060478654 New energy: -10089.5868487842 LBFGS step = 0.006047865 Function value and RMS = -10089.5868487842 0.0115703523 after 84 LBFGS steps Proposed step size: 0.0064428752 New energy: -10089.5875301128 LBFGS step = 0.006442875 Function value and RMS = -10089.5875301128 0.0135392687 after 85 LBFGS steps Proposed step size: 0.0161648384 New energy: -10089.5872611543 Function increased from -10089.5875301128 to -10089.5872611543 - reducing step size to 0.0016164838 New energy: -10089.5877537644 LBFGS step = 0.001616484 Function value and RMS = -10089.5877537644 0.0126280952 after 86 LBFGS steps Proposed step size: 0.0145741086 New energy: -10089.5889141755 LBFGS step = 0.014574109 Function value and RMS = -10089.5889141755 0.0121692290 after 87 LBFGS steps Proposed step size: 0.0083032591 New energy: -10089.5897154296 LBFGS step = 0.008303259 Function value and RMS = -10089.5897154296 0.0230394838 after 88 LBFGS steps Proposed step size: 0.0075593310 New energy: -10089.5908664810 LBFGS step = 0.007559331 Function value and RMS = -10089.5908664810 0.0133821700 after 89 LBFGS steps Proposed step size: 0.0051040986 New energy: -10089.5918125696 LBFGS step = 0.005104099 Function value and RMS = -10089.5918125696 0.0143037707 after 90 LBFGS steps Proposed step size: 0.0082948182 New energy: -10089.5924307844 LBFGS step = 0.008294818 Function value and RMS = -10089.5924307844 0.0264693315 after 91 LBFGS steps Proposed step size: 0.0025881596 New energy: -10089.5932956673 LBFGS step = 0.002588160 Function value and RMS = -10089.5932956673 0.0136074647 after 92 LBFGS steps Proposed step size: 0.0067384204 New energy: -10089.5941126822 LBFGS step = 0.006738420 Function value and RMS = -10089.5941126822 0.0127626124 after 93 LBFGS steps Proposed step size: 0.0078908673 New energy: -10089.5948015461 LBFGS step = 0.007890867 Function value and RMS = -10089.5948015461 0.0151602521 after 94 LBFGS steps Proposed step size: 0.0199004733 New energy: -10089.5951302657 LBFGS step = 0.019900473 Function value and RMS = -10089.5951302657 0.0406212277 after 95 LBFGS steps Proposed step size: 0.0010038705 New energy: -10089.5964391846 LBFGS step = 0.001003871 Function value and RMS = -10089.5964391846 0.0123200302 after 96 LBFGS steps Proposed step size: 0.0011441092 New energy: -10089.5968696931 LBFGS step = 0.001144109 Function value and RMS = -10089.5968696931 0.0104816847 after 97 LBFGS steps Proposed step size: 0.0038790137 New energy: -10089.5974768493 LBFGS step = 0.003879014 Function value and RMS = -10089.5974768493 0.0128256061 after 98 LBFGS steps Proposed step size: 0.0099373260 New energy: -10089.5980401514 LBFGS step = 0.009937326 Function value and RMS = -10089.5980401514 0.0323018168 after 99 LBFGS steps Proposed step size: 0.0060290489 New energy: -10089.5989765087 LBFGS step = 0.006029049 Function value and RMS = -10089.5989765087 0.0146814258 after 100 LBFGS steps Proposed step size: 0.0074111297 New energy: -10089.5996403378 LBFGS step = 0.007411130 Function value and RMS = -10089.5996403378 0.0104225384 after 101 LBFGS steps Proposed step size: 0.0074511729 New energy: -10089.6001593992 LBFGS step = 0.007451173 Function value and RMS = -10089.6001593992 0.0124473772 after 102 LBFGS steps Proposed step size: 0.0126089971 New energy: -10089.6009048196 LBFGS step = 0.012608997 Function value and RMS = -10089.6009048196 0.0268169634 after 103 LBFGS steps Proposed step size: 0.0111184138 New energy: -10089.6019575670 LBFGS step = 0.011118414 Function value and RMS = -10089.6019575670 0.0157277349 after 104 LBFGS steps Proposed step size: 0.0087586270 New energy: -10089.6030299114 LBFGS step = 0.008758627 Function value and RMS = -10089.6030299114 0.0130495608 after 105 LBFGS steps Proposed step size: 0.0108302078 New energy: -10089.6040400034 LBFGS step = 0.010830208 Function value and RMS = -10089.6040400034 0.0219981962 after 106 LBFGS steps Proposed step size: 0.0115020458 New energy: -10089.6048847456 LBFGS step = 0.011502046 Function value and RMS = -10089.6048847456 0.0220827872 after 107 LBFGS steps Proposed step size: 0.0028439524 New energy: -10089.6056472948 LBFGS step = 0.002843952 Function value and RMS = -10089.6056472948 0.0147381888 after 108 LBFGS steps Proposed step size: 0.0124121306 New energy: -10089.6070344616 LBFGS step = 0.012412131 Function value and RMS = -10089.6070344616 0.0164675001 after 109 LBFGS steps Proposed step size: 0.0114159322 New energy: -10089.6077822987 LBFGS step = 0.011415932 Function value and RMS = -10089.6077822987 0.0239902283 after 110 LBFGS steps Proposed step size: 0.0127140817 New energy: -10089.6088215169 LBFGS step = 0.012714082 Function value and RMS = -10089.6088215169 0.0192092332 after 111 LBFGS steps Proposed step size: 0.0271742002 New energy: -10089.6105168136 LBFGS step = 0.027174200 Function value and RMS = -10089.6105168136 0.0274370242 after 112 LBFGS steps Proposed step size: 0.0185334925 New energy: -10089.6117099235 LBFGS step = 0.018533493 Function value and RMS = -10089.6117099235 0.0247674572 after 113 LBFGS steps Proposed step size: 0.0020882794 New energy: -10089.6126014479 LBFGS step = 0.002088279 Function value and RMS = -10089.6126014479 0.0173025156 after 114 LBFGS steps Proposed step size: 0.0054922426 New energy: -10089.6141581479 LBFGS step = 0.005492243 Function value and RMS = -10089.6141581479 0.0161515386 after 115 LBFGS steps Proposed step size: 0.0150950550 New energy: -10089.6153118452 LBFGS step = 0.015095055 Function value and RMS = -10089.6153118452 0.0253731445 after 116 LBFGS steps Proposed step size: 0.0240867326 New energy: -10089.6170959044 LBFGS step = 0.024086733 Function value and RMS = -10089.6170959044 0.0222481080 after 117 LBFGS steps Proposed step size: 0.0350333805 New energy: -10089.6173174633 LBFGS step = 0.035033381 Function value and RMS = -10089.6173174633 0.0582690506 after 118 LBFGS steps Proposed step size: 0.0046197274 New energy: -10089.6196361789 LBFGS step = 0.004619727 Function value and RMS = -10089.6196361789 0.0147687840 after 119 LBFGS steps Proposed step size: 0.0024496122 New energy: -10089.6200870909 LBFGS step = 0.002449612 Function value and RMS = -10089.6200870909 0.0114517705 after 120 LBFGS steps Proposed step size: 0.0037553504 New energy: -10089.6210020399 LBFGS step = 0.003755350 Function value and RMS = -10089.6210020399 0.0147122344 after 121 LBFGS steps Proposed step size: 0.0118632270 New energy: -10089.6218503080 LBFGS step = 0.011863227 Function value and RMS = -10089.6218503080 0.0280293040 after 122 LBFGS steps Proposed step size: 0.0105077648 New energy: -10089.6228370061 LBFGS step = 0.010507765 Function value and RMS = -10089.6228370061 0.0152823621 after 123 LBFGS steps Proposed step size: 0.0120724708 New energy: -10089.6235618796 LBFGS step = 0.012072471 Function value and RMS = -10089.6235618796 0.0114632528 after 124 LBFGS steps Proposed step size: 0.0117377954 New energy: -10089.6241718326 LBFGS step = 0.011737795 Function value and RMS = -10089.6241718326 0.0164732984 after 125 LBFGS steps Proposed step size: 0.0112549149 New energy: -10089.6248516291 LBFGS step = 0.011254915 Function value and RMS = -10089.6248516291 0.0167588934 after 126 LBFGS steps Proposed step size: 0.0063633796 New energy: -10089.6255859714 LBFGS step = 0.006363380 Function value and RMS = -10089.6255859714 0.0134840756 after 127 LBFGS steps Proposed step size: 0.0090654224 New energy: -10089.6263684109 LBFGS step = 0.009065422 Function value and RMS = -10089.6263684109 0.0196816750 after 128 LBFGS steps Proposed step size: 0.0032908815 New energy: -10089.6270105615 LBFGS step = 0.003290881 Function value and RMS = -10089.6270105615 0.0157606178 after 129 LBFGS steps Proposed step size: 0.0029283972 New energy: -10089.6275916351 LBFGS step = 0.002928397 Function value and RMS = -10089.6275916351 0.0146974651 after 130 LBFGS steps Proposed step size: 0.0150789986 New energy: -10089.6286634449 LBFGS step = 0.015078999 Function value and RMS = -10089.6286634449 0.0207506129 after 131 LBFGS steps Proposed step size: 0.0162890599 New energy: -10089.6292260112 LBFGS step = 0.016289060 Function value and RMS = -10089.6292260112 0.0255000569 after 132 LBFGS steps Proposed step size: 0.0027021855 New energy: -10089.6298197079 LBFGS step = 0.002702186 Function value and RMS = -10089.6298197079 0.0133361150 after 133 LBFGS steps Proposed step size: 0.0073892685 New energy: -10089.6304397760 LBFGS step = 0.007389269 Function value and RMS = -10089.6304397760 0.0113390697 after 134 LBFGS steps Proposed step size: 0.0080776593 New energy: -10089.6310201734 LBFGS step = 0.008077659 Function value and RMS = -10089.6310201734 0.0141303479 after 135 LBFGS steps Proposed step size: 0.0179554555 New energy: -10089.6316429581 LBFGS step = 0.017955456 Function value and RMS = -10089.6316429581 0.0317782444 after 136 LBFGS steps Proposed step size: 0.0071569320 New energy: -10089.6325578028 LBFGS step = 0.007156932 Function value and RMS = -10089.6325578028 0.0124610326 after 137 LBFGS steps Proposed step size: 0.0020184495 New energy: -10089.6330015743 LBFGS step = 0.002018449 Function value and RMS = -10089.6330015743 0.0100621958 after 138 LBFGS steps Proposed step size: 0.0053084151 New energy: -10089.6335934652 LBFGS step = 0.005308415 Function value and RMS = -10089.6335934652 0.0128053358 after 139 LBFGS steps Proposed step size: 0.0112328476 New energy: -10089.6342087369 LBFGS step = 0.011232848 Function value and RMS = -10089.6342087369 0.0222576172 after 140 LBFGS steps Proposed step size: 0.0111489855 New energy: -10089.6349655241 LBFGS step = 0.011148986 Function value and RMS = -10089.6349655241 0.0132505865 after 141 LBFGS steps Proposed step size: 0.0080889925 New energy: -10089.6355578927 LBFGS step = 0.008088993 Function value and RMS = -10089.6355578927 0.0105332975 after 142 LBFGS steps Proposed step size: 0.0134712694 New energy: -10089.6362791928 LBFGS step = 0.013471269 Function value and RMS = -10089.6362791928 0.0170770517 after 143 LBFGS steps Proposed step size: 0.0105877005 New energy: -10089.6368773859 LBFGS step = 0.010587700 Function value and RMS = -10089.6368773859 0.0191068256 after 144 LBFGS steps Proposed step size: 0.0048279981 New energy: -10089.6374672251 LBFGS step = 0.004827998 Function value and RMS = -10089.6374672251 0.0135538116 after 145 LBFGS steps Proposed step size: 0.0114160986 New energy: -10089.6382729253 LBFGS step = 0.011416099 Function value and RMS = -10089.6382729253 0.0161947645 after 146 LBFGS steps Proposed step size: 0.0046973322 New energy: -10089.6387138693 LBFGS step = 0.004697332 Function value and RMS = -10089.6387138693 0.0164422998 after 147 LBFGS steps Proposed step size: 0.0041471847 New energy: -10089.6391577981 LBFGS step = 0.004147185 Function value and RMS = -10089.6391577981 0.0151904159 after 148 LBFGS steps Proposed step size: 0.0220037666 New energy: -10089.6401236057 LBFGS step = 0.022003767 Function value and RMS = -10089.6401236057 0.0287428293 after 149 LBFGS steps Proposed step size: 0.0092835907 New energy: -10089.6406549010 LBFGS step = 0.009283591 Function value and RMS = -10089.6406549010 0.0194043876 after 150 LBFGS steps Proposed step size: 0.0040276250 New energy: -10089.6409810074 LBFGS step = 0.004027625 Function value and RMS = -10089.6409810074 0.0091724977 after 151 LBFGS steps Proposed step size: 0.0007532949 New energy: -10089.6412428161 LBFGS step = 0.000753295 Function value and RMS = -10089.6412428161 0.0070898715 after 152 LBFGS steps Proposed step size: 0.0046075821 New energy: -10089.6417015120 LBFGS step = 0.004607582 Function value and RMS = -10089.6417015120 0.0108625317 after 153 LBFGS steps Proposed step size: 0.0078640583 New energy: -10089.6422122745 LBFGS step = 0.007864058 Function value and RMS = -10089.6422122745 0.0153917430 after 154 LBFGS steps Proposed step size: 0.0176326762 New energy: -10089.6428228877 LBFGS step = 0.017632676 Function value and RMS = -10089.6428228877 0.0159516703 after 155 LBFGS steps Proposed step size: 0.0059002458 New energy: -10089.6433853116 LBFGS step = 0.005900246 Function value and RMS = -10089.6433853116 0.0095638958 after 156 LBFGS steps Proposed step size: 0.0075306956 New energy: -10089.6439344436 LBFGS step = 0.007530696 Function value and RMS = -10089.6439344436 0.0119355996 after 157 LBFGS steps Proposed step size: 0.0060799561 New energy: -10089.6442465335 LBFGS step = 0.006079956 Function value and RMS = -10089.6442465335 0.0163341648 after 158 LBFGS steps Proposed step size: 0.0046576656 New energy: -10089.6446601711 LBFGS step = 0.004657666 Function value and RMS = -10089.6446601711 0.0107215485 after 159 LBFGS steps Proposed step size: 0.0087836545 New energy: -10089.6452504955 LBFGS step = 0.008783655 Function value and RMS = -10089.6452504955 0.0104400616 after 160 LBFGS steps Proposed step size: 0.0087091364 New energy: -10089.6455763634 LBFGS step = 0.008709136 Function value and RMS = -10089.6455763634 0.0164677125 after 161 LBFGS steps Proposed step size: 0.0065785684 New energy: -10089.6459448487 LBFGS step = 0.006578568 Function value and RMS = -10089.6459448487 0.0112456864 after 162 LBFGS steps Proposed step size: 0.0080220927 New energy: -10089.6463678516 LBFGS step = 0.008022093 Function value and RMS = -10089.6463678516 0.0084437423 after 163 LBFGS steps Proposed step size: 0.0080076672 New energy: -10089.6467078943 LBFGS step = 0.008007667 Function value and RMS = -10089.6467078943 0.0118225867 after 164 LBFGS steps Proposed step size: 0.0085400417 New energy: -10089.6470654206 LBFGS step = 0.008540042 Function value and RMS = -10089.6470654206 0.0130504248 after 165 LBFGS steps Proposed step size: 0.0046868775 New energy: -10089.6474157693 LBFGS step = 0.004686878 Function value and RMS = -10089.6474157693 0.0100602310 after 166 LBFGS steps Proposed step size: 0.0071014034 New energy: -10089.6477955664 LBFGS step = 0.007101403 Function value and RMS = -10089.6477955664 0.0118002941 after 167 LBFGS steps Proposed step size: 0.0032470225 New energy: -10089.6480507692 LBFGS step = 0.003247022 Function value and RMS = -10089.6480507692 0.0104002969 after 168 LBFGS steps Proposed step size: 0.0035791047 New energy: -10089.6482787943 LBFGS step = 0.003579105 Function value and RMS = -10089.6482787943 0.0091309049 after 169 LBFGS steps Proposed step size: 0.0107281399 New energy: -10089.6485605054 LBFGS step = 0.010728140 Function value and RMS = -10089.6485605054 0.0157424793 after 170 LBFGS steps Proposed step size: 0.0047951247 New energy: -10089.6488238061 LBFGS step = 0.004795125 Function value and RMS = -10089.6488238061 0.0087769385 after 171 LBFGS steps Proposed step size: 0.0010321520 New energy: -10089.6489704140 LBFGS step = 0.001032152 Function value and RMS = -10089.6489704140 0.0078165687 after 172 LBFGS steps Proposed step size: 0.0059638372 New energy: -10089.6493285792 LBFGS step = 0.005963837 Function value and RMS = -10089.6493285792 0.0095521449 after 173 LBFGS steps Proposed step size: 0.0074240675 New energy: -10089.6494249133 LBFGS step = 0.007424068 Function value and RMS = -10089.6494249133 0.0203928744 after 174 LBFGS steps Proposed step size: 0.0003837426 New energy: -10089.6497066356 LBFGS step = 0.000383743 Function value and RMS = -10089.6497066356 0.0087666680 after 175 LBFGS steps Proposed step size: 0.0024427532 New energy: -10089.6499100123 LBFGS step = 0.002442753 Function value and RMS = -10089.6499100123 0.0061168097 after 176 LBFGS steps Proposed step size: 0.0050994709 New energy: -10089.6501333658 LBFGS step = 0.005099471 Function value and RMS = -10089.6501333658 0.0087883454 after 177 LBFGS steps Proposed step size: 0.0075740913 New energy: -10089.6504586982 LBFGS step = 0.007574091 Function value and RMS = -10089.6504586982 0.0096818410 after 178 LBFGS steps Proposed step size: 0.0166298430 New energy: -10089.6501349714 Function increased from -10089.6504586982 to -10089.6501349714 - reducing step size to 0.0016629843 New energy: -10089.6505448436 LBFGS step = 0.001662984 Function value and RMS = -10089.6505448436 0.0096744480 after 179 LBFGS steps Proposed step size: 0.0136630699 New energy: -10089.6510201516 LBFGS step = 0.013663070 Function value and RMS = -10089.6510201516 0.0083886176 after 180 LBFGS steps Proposed step size: 0.0092133978 New energy: -10089.6514204945 LBFGS step = 0.009213398 Function value and RMS = -10089.6514204945 0.0081886506 after 181 LBFGS steps Proposed step size: 0.0116760978 New energy: -10089.6516907830 LBFGS step = 0.011676098 Function value and RMS = -10089.6516907830 0.0162941667 after 182 LBFGS steps Proposed step size: 0.0014195732 New energy: -10089.6519524818 LBFGS step = 0.001419573 Function value and RMS = -10089.6519524818 0.0069495312 after 183 LBFGS steps Proposed step size: 0.0015612681 New energy: -10089.6520655509 LBFGS step = 0.001561268 Function value and RMS = -10089.6520655509 0.0064651978 after 184 LBFGS steps Proposed step size: 0.0028648047 New energy: -10089.6523898756 LBFGS step = 0.002864805 Function value and RMS = -10089.6523898756 0.0111371814 after 185 LBFGS steps Proposed step size: 0.0107179727 New energy: -10089.6525734868 LBFGS step = 0.010717973 Function value and RMS = -10089.6525734868 0.0176428593 after 186 LBFGS steps Proposed step size: 0.0037641533 New energy: -10089.6528508356 LBFGS step = 0.003764153 Function value and RMS = -10089.6528508356 0.0083875619 after 187 LBFGS steps Proposed step size: 0.0087409887 New energy: -10089.6531044217 LBFGS step = 0.008740989 Function value and RMS = -10089.6531044217 0.0075926539 after 188 LBFGS steps Proposed step size: 0.0101421192 New energy: -10089.6534083849 LBFGS step = 0.010142119 Function value and RMS = -10089.6534083849 0.0101259773 after 189 LBFGS steps Proposed step size: 0.0153967169 New energy: -10089.6539512975 LBFGS step = 0.015396717 Function value and RMS = -10089.6539512975 0.0151423464 after 190 LBFGS steps Proposed step size: 0.0211793726 New energy: -10089.6541623976 LBFGS step = 0.021179373 Function value and RMS = -10089.6541623976 0.0217330642 after 191 LBFGS steps Proposed step size: 0.0075100056 New energy: -10089.6546126045 LBFGS step = 0.007510006 Function value and RMS = -10089.6546126045 0.0075012872 after 192 LBFGS steps Proposed step size: 0.0038767279 New energy: -10089.6547902841 LBFGS step = 0.003876728 Function value and RMS = -10089.6547902841 0.0069689100 after 193 LBFGS steps Proposed step size: 0.0017310282 New energy: -10089.6550228782 LBFGS step = 0.001731028 Function value and RMS = -10089.6550228782 0.0095156104 after 194 LBFGS steps Proposed step size: 0.0080207480 New energy: -10089.6553261392 LBFGS step = 0.008020748 Function value and RMS = -10089.6553261392 0.0177300080 after 195 LBFGS steps Proposed step size: 0.0106427573 New energy: -10089.6556919627 LBFGS step = 0.010642757 Function value and RMS = -10089.6556919627 0.0097548385 after 196 LBFGS steps Proposed step size: 0.0113429294 New energy: -10089.6559560457 LBFGS step = 0.011342929 Function value and RMS = -10089.6559560457 0.0072637435 after 197 LBFGS steps Proposed step size: 0.0113337634 New energy: -10089.6562153064 LBFGS step = 0.011333763 Function value and RMS = -10089.6562153064 0.0091486479 after 198 LBFGS steps Proposed step size: 0.0120579562 New energy: -10089.6564680608 LBFGS step = 0.012057956 Function value and RMS = -10089.6564680608 0.0153243062 after 199 LBFGS steps Proposed step size: 0.0045306906 New energy: -10089.6567972656 LBFGS step = 0.004530691 Function value and RMS = -10089.6567972656 0.0104074279 after 200 LBFGS steps Proposed step size: 0.0041923817 New energy: -10089.6572341649 LBFGS step = 0.004192382 Function value and RMS = -10089.6572341649 0.0082799328 after 201 LBFGS steps Proposed step size: 0.0041604512 New energy: -10089.6575191198 LBFGS step = 0.004160451 Function value and RMS = -10089.6575191198 0.0113575580 after 202 LBFGS steps Proposed step size: 0.0073308898 New energy: -10089.6578443851 LBFGS step = 0.007330890 Function value and RMS = -10089.6578443851 0.0111916268 after 203 LBFGS steps Proposed step size: 0.0071881209 New energy: -10089.6581375813 LBFGS step = 0.007188121 Function value and RMS = -10089.6581375813 0.0088241274 after 204 LBFGS steps Proposed step size: 0.0137559279 New energy: -10089.6584708709 LBFGS step = 0.013755928 Function value and RMS = -10089.6584708709 0.0104971056 after 205 LBFGS steps Proposed step size: 0.0069802877 New energy: -10089.6587087791 LBFGS step = 0.006980288 Function value and RMS = -10089.6587087791 0.0100849787 after 206 LBFGS steps Proposed step size: 0.0049598710 New energy: -10089.6589732813 LBFGS step = 0.004959871 Function value and RMS = -10089.6589732813 0.0093454567 after 207 LBFGS steps Proposed step size: 0.0112322782 New energy: -10089.6593053322 LBFGS step = 0.011232278 Function value and RMS = -10089.6593053322 0.0182702930 after 208 LBFGS steps Proposed step size: 0.0033533273 New energy: -10089.6596189067 LBFGS step = 0.003353327 Function value and RMS = -10089.6596189067 0.0091786517 after 209 LBFGS steps Proposed step size: 0.0015303352 New energy: -10089.6597594451 LBFGS step = 0.001530335 Function value and RMS = -10089.6597594451 0.0073502721 after 210 LBFGS steps Proposed step size: 0.0034383367 New energy: -10089.6600962263 LBFGS step = 0.003438337 Function value and RMS = -10089.6600962263 0.0084709399 after 211 LBFGS steps Proposed step size: 0.0091058004 New energy: -10089.6602955461 LBFGS step = 0.009105800 Function value and RMS = -10089.6602955461 0.0169781767 after 212 LBFGS steps Proposed step size: 0.0047384709 New energy: -10089.6605593832 LBFGS step = 0.004738471 Function value and RMS = -10089.6605593832 0.0099076890 after 213 LBFGS steps Proposed step size: 0.0123427048 New energy: -10089.6608925043 LBFGS step = 0.012342705 Function value and RMS = -10089.6608925043 0.0074503491 after 214 LBFGS steps Proposed step size: 0.0062837681 New energy: -10089.6610815218 LBFGS step = 0.006283768 Function value and RMS = -10089.6610815218 0.0080386309 after 215 LBFGS steps Proposed step size: 0.0160794870 New energy: -10089.6611976270 LBFGS step = 0.016079487 Function value and RMS = -10089.6611976270 0.0243991451 after 216 LBFGS steps Proposed step size: 0.0011758135 New energy: -10089.6616110913 LBFGS step = 0.001175813 Function value and RMS = -10089.6616110913 0.0073747460 after 217 LBFGS steps Proposed step size: 0.0022226975 New energy: -10089.6617362248 LBFGS step = 0.002222697 Function value and RMS = -10089.6617362248 0.0061330314 after 218 LBFGS steps Proposed step size: 0.0022255755 New energy: -10089.6619662615 LBFGS step = 0.002225576 Function value and RMS = -10089.6619662615 0.0076898050 after 219 LBFGS steps Proposed step size: 0.0069693806 New energy: -10089.6622674996 LBFGS step = 0.006969381 Function value and RMS = -10089.6622674996 0.0114465665 after 220 LBFGS steps Proposed step size: 0.0129840551 New energy: -10089.6625519274 LBFGS step = 0.012984055 Function value and RMS = -10089.6625519274 0.0134924104 after 221 LBFGS steps Proposed step size: 0.0054069344 New energy: -10089.6628318075 LBFGS step = 0.005406934 Function value and RMS = -10089.6628318075 0.0071002746 after 222 LBFGS steps Proposed step size: 0.0062895279 New energy: -10089.6630549217 LBFGS step = 0.006289528 Function value and RMS = -10089.6630549217 0.0081185938 after 223 LBFGS steps Proposed step size: 0.0063288633 New energy: -10089.6633165842 LBFGS step = 0.006328863 Function value and RMS = -10089.6633165842 0.0100371234 after 224 LBFGS steps Proposed step size: 0.0164550936 New energy: -10089.6634820784 LBFGS step = 0.016455094 Function value and RMS = -10089.6634820784 0.0240154340 after 225 LBFGS steps Proposed step size: 0.0016770130 New energy: -10089.6639417149 LBFGS step = 0.001677013 Function value and RMS = -10089.6639417149 0.0078346113 after 226 LBFGS steps Proposed step size: 0.0016196422 New energy: -10089.6640933445 LBFGS step = 0.001619642 Function value and RMS = -10089.6640933445 0.0065020770 after 227 LBFGS steps Proposed step size: 0.0034195535 New energy: -10089.6643029759 LBFGS step = 0.003419553 Function value and RMS = -10089.6643029759 0.0078952467 after 228 LBFGS steps Proposed step size: 0.0068868923 New energy: -10089.6645638701 LBFGS step = 0.006886892 Function value and RMS = -10089.6645638701 0.0133033303 after 229 LBFGS steps Proposed step size: 0.0095916991 New energy: -10089.6648605159 LBFGS step = 0.009591699 Function value and RMS = -10089.6648605159 0.0088167740 after 230 LBFGS steps Proposed step size: 0.0065839956 New energy: -10089.6650975021 LBFGS step = 0.006583996 Function value and RMS = -10089.6650975021 0.0070660508 after 231 LBFGS steps Proposed step size: 0.0088654066 New energy: -10089.6653473293 LBFGS step = 0.008865407 Function value and RMS = -10089.6653473293 0.0107079379 after 232 LBFGS steps Proposed step size: 0.0030846512 New energy: -10089.6655566851 LBFGS step = 0.003084651 Function value and RMS = -10089.6655566851 0.0090575534 after 233 LBFGS steps Proposed step size: 0.0033224913 New energy: -10089.6657949071 LBFGS step = 0.003322491 Function value and RMS = -10089.6657949071 0.0084743412 after 234 LBFGS steps Proposed step size: 0.0077570909 New energy: -10089.6660781456 LBFGS step = 0.007757091 Function value and RMS = -10089.6660781456 0.0123745331 after 235 LBFGS steps Proposed step size: 0.0084426338 New energy: -10089.6663414463 LBFGS step = 0.008442634 Function value and RMS = -10089.6663414463 0.0099416259 after 236 LBFGS steps Proposed step size: 0.0054967846 New energy: -10089.6665648287 LBFGS step = 0.005496785 Function value and RMS = -10089.6665648287 0.0082915665 after 237 LBFGS steps Proposed step size: 0.0185971175 New energy: -10089.6669920739 LBFGS step = 0.018597118 Function value and RMS = -10089.6669920739 0.0128861748 after 238 LBFGS steps Proposed step size: 0.0114780207 New energy: -10089.6672010329 LBFGS step = 0.011478021 Function value and RMS = -10089.6672010329 0.0152024889 after 239 LBFGS steps Proposed step size: 0.0004983113 New energy: -10089.6674040072 LBFGS step = 0.000498311 Function value and RMS = -10089.6674040072 0.0090057630 after 240 LBFGS steps Proposed step size: 0.0055869913 New energy: -10089.6677311007 LBFGS step = 0.005586991 Function value and RMS = -10089.6677311007 0.0075028522 after 241 LBFGS steps Proposed step size: 0.0056460733 New energy: -10089.6679150751 LBFGS step = 0.005646073 Function value and RMS = -10089.6679150751 0.0086202369 after 242 LBFGS steps Proposed step size: 0.0155294797 New energy: -10089.6682445537 LBFGS step = 0.015529480 Function value and RMS = -10089.6682445537 0.0203001997 after 243 LBFGS steps Proposed step size: 0.0122823152 New energy: -10089.6686294619 LBFGS step = 0.012282315 Function value and RMS = -10089.6686294619 0.0076827189 after 244 LBFGS steps Proposed step size: 0.0006262125 New energy: -10089.6687809685 LBFGS step = 0.000626212 Function value and RMS = -10089.6687809685 0.0059710232 after 245 LBFGS steps Proposed step size: 0.0035770466 New energy: -10089.6690269979 LBFGS step = 0.003577047 Function value and RMS = -10089.6690269979 0.0075823588 after 246 LBFGS steps Proposed step size: 0.0084776375 New energy: -10089.6691512885 LBFGS step = 0.008477637 Function value and RMS = -10089.6691512885 0.0175950823 after 247 LBFGS steps Proposed step size: 0.0024100928 New energy: -10089.6694021653 LBFGS step = 0.002410093 Function value and RMS = -10089.6694021653 0.0082006930 after 248 LBFGS steps Proposed step size: 0.0051222034 New energy: -10089.6695994372 LBFGS step = 0.005122203 Function value and RMS = -10089.6695994372 0.0063100548 after 249 LBFGS steps Proposed step size: 0.0060351297 New energy: -10089.6697602831 LBFGS step = 0.006035130 Function value and RMS = -10089.6697602831 0.0076646032 after 250 LBFGS steps Proposed step size: 0.0102011073 New energy: -10089.6700855726 LBFGS step = 0.010201107 Function value and RMS = -10089.6700855726 0.0093022490 after 251 LBFGS steps Proposed step size: 0.0247391881 New energy: -10089.6697829682 Function increased from -10089.6700855726 to -10089.6697829682 - reducing step size to 0.0024739188 New energy: -10089.6701696971 LBFGS step = 0.002473919 Function value and RMS = -10089.6701696971 0.0083960534 after 252 LBFGS steps Proposed step size: 0.0146014116 New energy: -10089.6705473810 LBFGS step = 0.014601412 Function value and RMS = -10089.6705473810 0.0067881022 after 253 LBFGS steps Proposed step size: 0.0095708432 New energy: -10089.6708624111 LBFGS step = 0.009570843 Function value and RMS = -10089.6708624111 0.0076579634 after 254 LBFGS steps Proposed step size: 0.0229983130 New energy: -10089.6709531043 LBFGS step = 0.022998313 Function value and RMS = -10089.6709531043 0.0210760479 after 255 LBFGS steps Proposed step size: 0.0083537578 New energy: -10089.6713281265 LBFGS step = 0.008353758 Function value and RMS = -10089.6713281265 0.0057986466 after 256 LBFGS steps Proposed step size: 0.0024463827 New energy: -10089.6713922322 LBFGS step = 0.002446383 Function value and RMS = -10089.6713922322 0.0050239115 after 257 LBFGS steps Proposed step size: 0.0014756951 New energy: -10089.6715867827 LBFGS step = 0.001475695 Function value and RMS = -10089.6715867827 0.0077016335 after 258 LBFGS steps Proposed step size: 0.0089437700 New energy: -10089.6717160763 LBFGS step = 0.008943770 Function value and RMS = -10089.6717160763 0.0137997296 after 259 LBFGS steps Proposed step size: 0.0054456768 New energy: -10089.6718867226 LBFGS step = 0.005445677 Function value and RMS = -10089.6718867226 0.0066484873 after 260 LBFGS steps Proposed step size: 0.0106751898 New energy: -10089.6720320294 LBFGS step = 0.010675190 Function value and RMS = -10089.6720320294 0.0056132638 after 261 LBFGS steps Proposed step size: 0.0080462395 New energy: -10089.6721731462 LBFGS step = 0.008046239 Function value and RMS = -10089.6721731462 0.0068143065 after 262 LBFGS steps Proposed step size: 0.0149050842 New energy: -10089.6724555101 LBFGS step = 0.014905084 Function value and RMS = -10089.6724555101 0.0145059277 after 263 LBFGS steps Proposed step size: 0.0124208890 New energy: -10089.6727397405 LBFGS step = 0.012420889 Function value and RMS = -10089.6727397405 0.0096432877 after 264 LBFGS steps Proposed step size: 0.0042292561 New energy: -10089.6729299007 LBFGS step = 0.004229256 Function value and RMS = -10089.6729299007 0.0063917598 after 265 LBFGS steps Proposed step size: 0.0063971499 New energy: -10089.6731785722 LBFGS step = 0.006397150 Function value and RMS = -10089.6731785722 0.0081941590 after 266 LBFGS steps Proposed step size: 0.0050706847 New energy: -10089.6733257389 LBFGS step = 0.005070685 Function value and RMS = -10089.6733257389 0.0125143152 after 267 LBFGS steps Proposed step size: 0.0051706099 New energy: -10089.6735079214 LBFGS step = 0.005170610 Function value and RMS = -10089.6735079214 0.0088282337 after 268 LBFGS steps Proposed step size: 0.0208745964 New energy: -10089.6738601523 LBFGS step = 0.020874596 Function value and RMS = -10089.6738601523 0.0069896933 after 269 LBFGS steps Proposed step size: 0.0067976307 New energy: -10089.6739856703 LBFGS step = 0.006797631 Function value and RMS = -10089.6739856703 0.0102457603 after 270 LBFGS steps Proposed step size: 0.0040067560 New energy: -10089.6741492031 LBFGS step = 0.004006756 Function value and RMS = -10089.6741492031 0.0081060406 after 271 LBFGS steps Proposed step size: 0.0083359890 New energy: -10089.6744451709 LBFGS step = 0.008335989 Function value and RMS = -10089.6744451709 0.0099891653 after 272 LBFGS steps Proposed step size: 0.0035868874 New energy: -10089.6745365951 LBFGS step = 0.003586887 Function value and RMS = -10089.6745365951 0.0126460389 after 273 LBFGS steps Proposed step size: 0.0020458833 New energy: -10089.6746636098 LBFGS step = 0.002045883 Function value and RMS = -10089.6746636098 0.0061237881 after 274 LBFGS steps Proposed step size: 0.0010810701 New energy: -10089.6747883782 LBFGS step = 0.001081070 Function value and RMS = -10089.6747883782 0.0049542096 after 275 LBFGS steps Proposed step size: 0.0054299812 New energy: -10089.6749433260 LBFGS step = 0.005429981 Function value and RMS = -10089.6749433260 0.0069852053 after 276 LBFGS steps Proposed step size: 0.0078491873 New energy: -10089.6751624085 LBFGS step = 0.007849187 Function value and RMS = -10089.6751624085 0.0076976798 after 277 LBFGS steps Proposed step size: 0.0207449811 New energy: -10089.6746956194 Function increased from -10089.6751624085 to -10089.6746956194 - reducing step size to 0.0020744981 New energy: -10089.6752249887 LBFGS step = 0.002074498 Function value and RMS = -10089.6752249887 0.0075357474 after 278 LBFGS steps Proposed step size: 0.0144526535 New energy: -10089.6755110370 LBFGS step = 0.014452654 Function value and RMS = -10089.6755110370 0.0062403681 after 279 LBFGS steps Proposed step size: 0.0100976876 New energy: -10089.6757577611 LBFGS step = 0.010097688 Function value and RMS = -10089.6757577611 0.0061001459 after 280 LBFGS steps Proposed step size: 0.0126690176 New energy: -10089.6757729575 LBFGS step = 0.012669018 Function value and RMS = -10089.6757729575 0.0193008863 after 281 LBFGS steps Proposed step size: 0.0048483041 New energy: -10089.6760385772 LBFGS step = 0.004848304 Function value and RMS = -10089.6760385772 0.0050808410 after 282 LBFGS steps Proposed step size: 0.0021759581 New energy: -10089.6760918489 LBFGS step = 0.002175958 Function value and RMS = -10089.6760918489 0.0044115150 after 283 LBFGS steps Proposed step size: 0.0021350353 New energy: -10089.6762666143 LBFGS step = 0.002135035 Function value and RMS = -10089.6762666143 0.0059267707 after 284 LBFGS steps Proposed step size: 0.0058249899 New energy: -10089.6763841128 LBFGS step = 0.005824990 Function value and RMS = -10089.6763841128 0.0125348838 after 285 LBFGS steps Proposed step size: 0.0055605525 New energy: -10089.6765414588 LBFGS step = 0.005560553 Function value and RMS = -10089.6765414588 0.0058156469 after 286 LBFGS steps Proposed step size: 0.0074934185 New energy: -10089.6766319871 LBFGS step = 0.007493419 Function value and RMS = -10089.6766319871 0.0040961839 after 287 LBFGS steps Proposed step size: 0.0075730201 New energy: -10089.6767140739 LBFGS step = 0.007573020 Function value and RMS = -10089.6767140739 0.0049754337 after 288 LBFGS steps Proposed step size: 0.0092988608 New energy: -10089.6768093910 LBFGS step = 0.009298861 Function value and RMS = -10089.6768093910 0.0095944130 after 289 LBFGS steps Proposed step size: 0.0030456124 New energy: -10089.6769338846 LBFGS step = 0.003045612 Function value and RMS = -10089.6769338846 0.0057964512 after 290 LBFGS steps Proposed step size: 0.0016619272 New energy: -10089.6770691508 LBFGS step = 0.001661927 Function value and RMS = -10089.6770691508 0.0046254504 after 291 LBFGS steps Proposed step size: 0.0016593682 New energy: -10089.6771539701 LBFGS step = 0.001659368 Function value and RMS = -10089.6771539701 0.0060933950 after 292 LBFGS steps Proposed step size: 0.0024580769 New energy: -10089.6772566829 LBFGS step = 0.002458077 Function value and RMS = -10089.6772566829 0.0062848704 after 293 LBFGS steps Proposed step size: 0.0027072507 New energy: -10089.6773576317 LBFGS step = 0.002707251 Function value and RMS = -10089.6773576317 0.0050594044 after 294 LBFGS steps Proposed step size: 0.0073012986 New energy: -10089.6775019169 LBFGS step = 0.007301299 Function value and RMS = -10089.6775019169 0.0058889781 after 295 LBFGS steps Proposed step size: 0.0055477223 New energy: -10089.6775852814 LBFGS step = 0.005547722 Function value and RMS = -10089.6775852814 0.0084620314 after 296 LBFGS steps Proposed step size: 0.0022436463 New energy: -10089.6776758125 LBFGS step = 0.002243646 Function value and RMS = -10089.6776758125 0.0055694577 after 297 LBFGS steps Proposed step size: 0.0039113660 New energy: -10089.6778277056 LBFGS step = 0.003911366 Function value and RMS = -10089.6778277056 0.0052078506 after 298 LBFGS steps Proposed step size: 0.0024182136 New energy: -10089.6779066110 LBFGS step = 0.002418214 Function value and RMS = -10089.6779066110 0.0058348665 after 299 LBFGS steps Proposed step size: 0.0047224003 New energy: -10089.6780365976 LBFGS step = 0.004722400 Function value and RMS = -10089.6780365976 0.0057489280 after 300 LBFGS steps Proposed step size: 0.0037908027 New energy: -10089.6781330956 LBFGS step = 0.003790803 Function value and RMS = -10089.6781330956 0.0087809822 after 301 LBFGS steps Proposed step size: 0.0026510787 New energy: -10089.6782423807 LBFGS step = 0.002651079 Function value and RMS = -10089.6782423807 0.0057826122 after 302 LBFGS steps Proposed step size: 0.0043234699 New energy: -10089.6783692678 LBFGS step = 0.004323470 Function value and RMS = -10089.6783692678 0.0051124421 after 303 LBFGS steps Proposed step size: 0.0050771290 New energy: -10089.6784741655 LBFGS step = 0.005077129 Function value and RMS = -10089.6784741655 0.0066799364 after 304 LBFGS steps Proposed step size: 0.0083960939 New energy: -10089.6786454339 LBFGS step = 0.008396094 Function value and RMS = -10089.6786454339 0.0065600075 after 305 LBFGS steps Proposed step size: 0.0069487045 New energy: -10089.6787877614 LBFGS step = 0.006948704 Function value and RMS = -10089.6787877614 0.0092280606 after 306 LBFGS steps Proposed step size: 0.0033138186 New energy: -10089.6789306272 LBFGS step = 0.003313819 Function value and RMS = -10089.6789306272 0.0057093282 after 307 LBFGS steps Proposed step size: 0.0018467925 New energy: -10089.6790462919 LBFGS step = 0.001846793 Function value and RMS = -10089.6790462919 0.0051293823 after 308 LBFGS steps Proposed step size: 0.0031332833 New energy: -10089.6791469269 LBFGS step = 0.003133283 Function value and RMS = -10089.6791469269 0.0069560315 after 309 LBFGS steps Proposed step size: 0.0048207892 New energy: -10089.6792589780 LBFGS step = 0.004820789 Function value and RMS = -10089.6792589780 0.0057082169 after 310 LBFGS steps Proposed step size: 0.0066103123 New energy: -10089.6793700485 LBFGS step = 0.006610312 Function value and RMS = -10089.6793700485 0.0054908499 after 311 LBFGS steps Proposed step size: 0.0065273197 New energy: -10089.6794740576 LBFGS step = 0.006527320 Function value and RMS = -10089.6794740576 0.0061203970 after 312 LBFGS steps Proposed step size: 0.0038213644 New energy: -10089.6795785716 LBFGS step = 0.003821364 Function value and RMS = -10089.6795785716 0.0054784647 after 313 LBFGS steps Proposed step size: 0.0045513905 New energy: -10089.6797018452 LBFGS step = 0.004551390 Function value and RMS = -10089.6797018452 0.0070929675 after 314 LBFGS steps Proposed step size: 0.0020095635 New energy: -10089.6797854314 LBFGS step = 0.002009564 Function value and RMS = -10089.6797854314 0.0063884417 after 315 LBFGS steps Proposed step size: 0.0006078261 New energy: -10089.6798506361 LBFGS step = 0.000607826 Function value and RMS = -10089.6798506361 0.0048237454 after 316 LBFGS steps Proposed step size: 0.0024916105 New energy: -10089.6799647147 LBFGS step = 0.002491611 Function value and RMS = -10089.6799647147 0.0046413273 after 317 LBFGS steps Proposed step size: 0.0041928559 New energy: -10089.6800383879 LBFGS step = 0.004192856 Function value and RMS = -10089.6800383879 0.0077702483 after 318 LBFGS steps Proposed step size: 0.0038478199 New energy: -10089.6801268971 LBFGS step = 0.003847820 Function value and RMS = -10089.6801268971 0.0050927404 after 319 LBFGS steps Proposed step size: 0.0044468634 New energy: -10089.6802157769 LBFGS step = 0.004446863 Function value and RMS = -10089.6802157769 0.0046078681 after 320 LBFGS steps Proposed step size: 0.0032099488 New energy: -10089.6802798612 LBFGS step = 0.003209949 Function value and RMS = -10089.6802798612 0.0055099126 after 321 LBFGS steps Proposed step size: 0.0027630007 New energy: -10089.6803631699 LBFGS step = 0.002763001 Function value and RMS = -10089.6803631699 0.0051831067 after 322 LBFGS steps Proposed step size: 0.0040077786 New energy: -10089.6804745076 LBFGS step = 0.004007779 Function value and RMS = -10089.6804745076 0.0075156651 after 323 LBFGS steps Proposed step size: 0.0039907910 New energy: -10089.6805606848 LBFGS step = 0.003990791 Function value and RMS = -10089.6805606848 0.0065853851 after 324 LBFGS steps Proposed step size: 0.0003599990 New energy: -10089.6806247830 LBFGS step = 0.000359999 Function value and RMS = -10089.6806247830 0.0043408007 after 325 LBFGS steps Proposed step size: 0.0015751782 New energy: -10089.6807101788 LBFGS step = 0.001575178 Function value and RMS = -10089.6807101788 0.0040353565 after 326 LBFGS steps Proposed step size: 0.0040274438 New energy: -10089.6807881789 LBFGS step = 0.004027444 Function value and RMS = -10089.6807881789 0.0067230390 after 327 LBFGS steps Proposed step size: 0.0046643375 New energy: -10089.6808905723 LBFGS step = 0.004664338 Function value and RMS = -10089.6808905723 0.0051048513 after 328 LBFGS steps Proposed step size: 0.0048697518 New energy: -10089.6809828961 LBFGS step = 0.004869752 Function value and RMS = -10089.6809828961 0.0060115991 after 329 LBFGS steps Proposed step size: 0.0051222366 New energy: -10089.6810658788 LBFGS step = 0.005122237 Function value and RMS = -10089.6810658788 0.0050848139 after 330 LBFGS steps Proposed step size: 0.0010505185 New energy: -10089.6811314840 LBFGS step = 0.001050518 Function value and RMS = -10089.6811314840 0.0042722061 after 331 LBFGS steps Proposed step size: 0.0029035429 New energy: -10089.6812258698 LBFGS step = 0.002903543 Function value and RMS = -10089.6812258698 0.0064331409 after 332 LBFGS steps Proposed step size: 0.0039250500 New energy: -10089.6812975165 LBFGS step = 0.003925050 Function value and RMS = -10089.6812975165 0.0064645882 after 333 LBFGS steps Proposed step size: 0.0019637972 New energy: -10089.6813562615 LBFGS step = 0.001963797 Function value and RMS = -10089.6813562615 0.0049328474 after 334 LBFGS steps Proposed step size: 0.0092553036 New energy: -10089.6814996069 LBFGS step = 0.009255304 Function value and RMS = -10089.6814996069 0.0053746689 after 335 LBFGS steps Proposed step size: 0.0064388126 New energy: -10089.6815517172 LBFGS step = 0.006438813 Function value and RMS = -10089.6815517172 0.0087891900 after 336 LBFGS steps Proposed step size: 0.0008945951 New energy: -10089.6816161275 LBFGS step = 0.000894595 Function value and RMS = -10089.6816161275 0.0051216583 after 337 LBFGS steps Proposed step size: 0.0035817415 New energy: -10089.6817118106 LBFGS step = 0.003581742 Function value and RMS = -10089.6817118106 0.0039669000 after 338 LBFGS steps Proposed step size: 0.0032505990 New energy: -10089.6817683969 LBFGS step = 0.003250599 Function value and RMS = -10089.6817683969 0.0044561879 after 339 LBFGS steps Proposed step size: 0.0094714922 New energy: -10089.6818850841 LBFGS step = 0.009471492 Function value and RMS = -10089.6818850841 0.0081808043 after 340 LBFGS steps Proposed step size: 0.0100545346 New energy: -10089.6819554558 LBFGS step = 0.010054535 Function value and RMS = -10089.6819554558 0.0074660445 after 341 LBFGS steps Proposed step size: 0.0020368684 New energy: -10089.6820228305 LBFGS step = 0.002036868 Function value and RMS = -10089.6820228305 0.0033436162 after 342 LBFGS steps Proposed step size: 0.0003978130 New energy: -10089.6820686078 LBFGS step = 0.000397813 Function value and RMS = -10089.6820686078 0.0034354476 after 343 LBFGS steps Proposed step size: 0.0024400148 New energy: -10089.6821240243 LBFGS step = 0.002440015 Function value and RMS = -10089.6821240243 0.0042509684 after 344 LBFGS steps Proposed step size: 0.0062654830 New energy: -10089.6821389236 LBFGS step = 0.006265483 Function value and RMS = -10089.6821389236 0.0114228167 after 345 LBFGS steps Proposed step size: 0.0020803875 New energy: -10089.6822319627 LBFGS step = 0.002080387 Function value and RMS = -10089.6822319627 0.0036329759 after 346 LBFGS steps Proposed step size: 0.0017676496 New energy: -10089.6822645077 LBFGS step = 0.001767650 Function value and RMS = -10089.6822645077 0.0029437565 after 347 LBFGS steps Proposed step size: 0.0037361877 New energy: -10089.6823173687 LBFGS step = 0.003736188 Function value and RMS = -10089.6823173687 0.0040675402 after 348 LBFGS steps Proposed step size: 0.0044588024 New energy: -10089.6823894633 LBFGS step = 0.004458802 Function value and RMS = -10089.6823894633 0.0047807411 after 349 LBFGS steps Proposed step size: 0.0097594621 New energy: -10089.6823433219 LBFGS step = 0.009759462 Function value and RMS = -10089.6823433219 0.0158006783 after 350 LBFGS steps Proposed step size: 0.0024259789 New energy: -10089.6825087015 LBFGS step = 0.002425979 Function value and RMS = -10089.6825087015 0.0036765425 after 351 LBFGS steps Proposed step size: 0.0006058120 New energy: -10089.6825390495 LBFGS step = 0.000605812 Function value and RMS = -10089.6825390495 0.0028980342 after 352 LBFGS steps Proposed step size: 0.0015069270 New energy: -10089.6826019417 LBFGS step = 0.001506927 Function value and RMS = -10089.6826019417 0.0041523807 after 353 LBFGS steps Proposed step size: 0.0036822591 New energy: -10089.6826705011 LBFGS step = 0.003682259 Function value and RMS = -10089.6826705011 0.0052913043 after 354 LBFGS steps Proposed step size: 0.0099727855 New energy: -10089.6827187678 LBFGS step = 0.009972786 Function value and RMS = -10089.6827187678 0.0090901863 after 355 LBFGS steps Proposed step size: 0.0012009191 New energy: -10089.6828049514 LBFGS step = 0.001200919 Function value and RMS = -10089.6828049514 0.0034372711 after 356 LBFGS steps Proposed step size: 0.0015107146 New energy: -10089.6828466309 LBFGS step = 0.001510715 Function value and RMS = -10089.6828466309 0.0036953209 after 357 LBFGS steps Proposed step size: 0.0030154080 New energy: -10089.6829032712 LBFGS step = 0.003015408 Function value and RMS = -10089.6829032712 0.0046962460 after 358 LBFGS steps Proposed step size: 0.0056789095 New energy: -10089.6829595361 LBFGS step = 0.005678909 Function value and RMS = -10089.6829595361 0.0099424240 after 359 LBFGS steps Proposed step size: 0.0033684036 New energy: -10089.6830455447 LBFGS step = 0.003368404 Function value and RMS = -10089.6830455447 0.0042258679 after 360 LBFGS steps Proposed step size: 0.0016841393 New energy: -10089.6830936475 LBFGS step = 0.001684139 Function value and RMS = -10089.6830936475 0.0032213967 after 361 LBFGS steps Proposed step size: 0.0024010473 New energy: -10089.6831432497 LBFGS step = 0.002401047 Function value and RMS = -10089.6831432497 0.0041034252 after 362 LBFGS steps Proposed step size: 0.0042553198 New energy: -10089.6832131324 LBFGS step = 0.004255320 Function value and RMS = -10089.6832131324 0.0052469756 after 363 LBFGS steps Proposed step size: 0.0094189714 New energy: -10089.6832594546 LBFGS step = 0.009418971 Function value and RMS = -10089.6832594546 0.0098226628 after 364 LBFGS steps Proposed step size: 0.0005805969 New energy: -10089.6833525132 LBFGS step = 0.000580597 Function value and RMS = -10089.6833525132 0.0035833193 after 365 LBFGS steps Proposed step size: 0.0007194345 New energy: -10089.6833933769 LBFGS step = 0.000719434 Function value and RMS = -10089.6833933769 0.0035730162 after 366 LBFGS steps Proposed step size: 0.0022962652 New energy: -10089.6834471775 LBFGS step = 0.002296265 Function value and RMS = -10089.6834471775 0.0043862050 after 367 LBFGS steps Proposed step size: 0.0058505102 New energy: -10089.6835294534 LBFGS step = 0.005850510 Function value and RMS = -10089.6835294534 0.0084615728 after 368 LBFGS steps Proposed step size: 0.0064015178 New energy: -10089.6836286364 LBFGS step = 0.006401518 Function value and RMS = -10089.6836286364 0.0047700486 after 369 LBFGS steps Proposed step size: 0.0036847181 New energy: -10089.6837022817 LBFGS step = 0.003684718 Function value and RMS = -10089.6837022817 0.0037754243 after 370 LBFGS steps Proposed step size: 0.0059242655 New energy: -10089.6837927215 LBFGS step = 0.005924266 Function value and RMS = -10089.6837927215 0.0060780176 after 371 LBFGS steps Proposed step size: 0.0050744008 New energy: -10089.6838575574 LBFGS step = 0.005074401 Function value and RMS = -10089.6838575574 0.0072791250 after 372 LBFGS steps Proposed step size: 0.0015566151 New energy: -10089.6839264343 LBFGS step = 0.001556615 Function value and RMS = -10089.6839264343 0.0048902107 after 373 LBFGS steps Proposed step size: 0.0051561052 New energy: -10089.6840397473 LBFGS step = 0.005156105 Function value and RMS = -10089.6840397473 0.0045265421 after 374 LBFGS steps Proposed step size: 0.0030753905 New energy: -10089.6840849472 LBFGS step = 0.003075390 Function value and RMS = -10089.6840849472 0.0063326184 after 375 LBFGS steps Proposed step size: 0.0029550990 New energy: -10089.6841442203 LBFGS step = 0.002955099 Function value and RMS = -10089.6841442203 0.0053418308 after 376 LBFGS steps Proposed step size: 0.0100070950 New energy: -10089.6842846945 LBFGS step = 0.010007095 Function value and RMS = -10089.6842846945 0.0070526277 after 377 LBFGS steps Proposed step size: 0.0066308459 New energy: -10089.6843143366 LBFGS step = 0.006630846 Function value and RMS = -10089.6843143366 0.0094705637 after 378 LBFGS steps Proposed step size: 0.0025405388 New energy: -10089.6843852447 LBFGS step = 0.002540539 Function value and RMS = -10089.6843852447 0.0039150255 after 379 LBFGS steps Proposed step size: 0.0003942096 New energy: -10089.6844289266 LBFGS step = 0.000394210 Function value and RMS = -10089.6844289266 0.0031992525 after 380 LBFGS steps Proposed step size: 0.0024865843 New energy: -10089.6845052000 LBFGS step = 0.002486584 Function value and RMS = -10089.6845052000 0.0046552885 after 381 LBFGS steps Proposed step size: 0.0048013058 New energy: -10089.6845917869 LBFGS step = 0.004801306 Function value and RMS = -10089.6845917869 0.0051665582 after 382 LBFGS steps Proposed step size: 0.0154694821 New energy: -10089.6845071092 LBFGS step = 0.015469482 Function value and RMS = -10089.6845071092 0.0180457937 after 383 LBFGS steps Proposed step size: 0.0034578538 New energy: -10089.6847283235 LBFGS step = 0.003457854 Function value and RMS = -10089.6847283235 0.0036779933 after 384 LBFGS steps Proposed step size: 0.0005385647 New energy: -10089.6847604373 LBFGS step = 0.000538565 Function value and RMS = -10089.6847604373 0.0029820748 after 385 LBFGS steps Proposed step size: 0.0036469420 New energy: -10089.6848315783 LBFGS step = 0.003646942 Function value and RMS = -10089.6848315783 0.0040572156 after 386 LBFGS steps Proposed step size: 0.0042004513 New energy: -10089.6848957147 LBFGS step = 0.004200451 Function value and RMS = -10089.6848957147 0.0063951338 after 387 LBFGS steps Proposed step size: 0.0063786773 New energy: -10089.6849693861 LBFGS step = 0.006378677 Function value and RMS = -10089.6849693861 0.0039915263 after 388 LBFGS steps Proposed step size: 0.0021193259 New energy: -10089.6850194735 LBFGS step = 0.002119326 Function value and RMS = -10089.6850194735 0.0030950136 after 389 LBFGS steps Proposed step size: 0.0025256402 New energy: -10089.6850765264 LBFGS step = 0.002525640 Function value and RMS = -10089.6850765264 0.0050352458 after 390 LBFGS steps Proposed step size: 0.0023329527 New energy: -10089.6851193504 LBFGS step = 0.002332953 Function value and RMS = -10089.6851193504 0.0049056798 after 391 LBFGS steps Proposed step size: 0.0023845982 New energy: -10089.6851644013 LBFGS step = 0.002384598 Function value and RMS = -10089.6851644013 0.0039607009 after 392 LBFGS steps Proposed step size: 0.0051701829 New energy: -10089.6852382366 LBFGS step = 0.005170183 Function value and RMS = -10089.6852382366 0.0054863173 after 393 LBFGS steps Proposed step size: 0.0043800115 New energy: -10089.6852842895 LBFGS step = 0.004380012 Function value and RMS = -10089.6852842895 0.0052777706 after 394 LBFGS steps Proposed step size: 0.0019349791 New energy: -10089.6853282815 LBFGS step = 0.001934979 Function value and RMS = -10089.6853282815 0.0044836916 after 395 LBFGS steps Proposed step size: 0.0074120764 New energy: -10089.6854287591 LBFGS step = 0.007412076 Function value and RMS = -10089.6854287591 0.0067201737 after 396 LBFGS steps Proposed step size: 0.0038912895 New energy: -10089.6854843041 LBFGS step = 0.003891289 Function value and RMS = -10089.6854843041 0.0065883377 after 397 LBFGS steps Proposed step size: 0.0007997689 New energy: -10089.6855277484 LBFGS step = 0.000799769 Function value and RMS = -10089.6855277484 0.0047730354 after 398 LBFGS steps Proposed step size: 0.0063085846 New energy: -10089.6856353749 LBFGS step = 0.006308585 Function value and RMS = -10089.6856353749 0.0038086488 after 399 LBFGS steps Proposed step size: 0.0042584277 New energy: -10089.6856786711 LBFGS step = 0.004258428 Function value and RMS = -10089.6856786711 0.0053302781 after 400 LBFGS steps Proposed step size: 0.0057660919 New energy: -10089.6857474772 LBFGS step = 0.005766092 Function value and RMS = -10089.6857474772 0.0047252126 after 401 LBFGS steps Proposed step size: 0.0114333681 New energy: -10089.6858221227 LBFGS step = 0.011433368 Function value and RMS = -10089.6858221227 0.0115942538 after 402 LBFGS steps Proposed step size: 0.0045734009 New energy: -10089.6859408794 LBFGS step = 0.004573401 Function value and RMS = -10089.6859408794 0.0035561396 after 403 LBFGS steps Proposed step size: 0.0008552565 New energy: -10089.6859838469 LBFGS step = 0.000855257 Function value and RMS = -10089.6859838469 0.0032476867 after 404 LBFGS steps Proposed step size: 0.0029173833 New energy: -10089.6860679612 LBFGS step = 0.002917383 Function value and RMS = -10089.6860679612 0.0046379215 after 405 LBFGS steps Proposed step size: 0.0099787565 New energy: -10089.6860510856 LBFGS step = 0.009978756 Function value and RMS = -10089.6860510856 0.0140070721 after 406 LBFGS steps Proposed step size: 0.0003813484 New energy: -10089.6861796882 LBFGS step = 0.000381348 Function value and RMS = -10089.6861796882 0.0042343871 after 407 LBFGS steps Proposed step size: 0.0030574109 New energy: -10089.6862216145 LBFGS step = 0.003057411 Function value and RMS = -10089.6862216145 0.0031147430 after 408 LBFGS steps Proposed step size: 0.0078268788 New energy: -10089.6862942996 LBFGS step = 0.007826879 Function value and RMS = -10089.6862942996 0.0042615452 after 409 LBFGS steps Proposed step size: 0.0072901145 New energy: -10089.6863806760 LBFGS step = 0.007290114 Function value and RMS = -10089.6863806760 0.0048558240 after 410 LBFGS steps Proposed step size: 0.0174775361 New energy: -10089.6862758538 Function increased from -10089.6863806760 to -10089.6862758538 - reducing step size to 0.0017477536 New energy: -10089.6864051837 LBFGS step = 0.001747754 Function value and RMS = -10089.6864051837 0.0045159032 after 411 LBFGS steps Proposed step size: 0.0098724000 New energy: -10089.6865145741 LBFGS step = 0.009872400 Function value and RMS = -10089.6865145741 0.0036703451 after 412 LBFGS steps Proposed step size: 0.0073131001 New energy: -10089.6866076486 LBFGS step = 0.007313100 Function value and RMS = -10089.6866076486 0.0047054244 after 413 LBFGS steps Proposed step size: 0.0157647715 New energy: -10089.6867142105 LBFGS step = 0.015764772 Function value and RMS = -10089.6867142105 0.0073439152 after 414 LBFGS steps Proposed step size: 0.0032143483 New energy: -10089.6867957180 LBFGS step = 0.003214348 Function value and RMS = -10089.6867957180 0.0042702989 after 415 LBFGS steps Proposed step size: 0.0028481105 New energy: -10089.6868392499 LBFGS step = 0.002848110 Function value and RMS = -10089.6868392499 0.0040311347 after 416 LBFGS steps Proposed step size: 0.0013346846 New energy: -10089.6869341992 LBFGS step = 0.001334685 Function value and RMS = -10089.6869341992 0.0057503777 after 417 LBFGS steps Proposed step size: 0.0099554620 New energy: -10089.6870163539 LBFGS step = 0.009955462 Function value and RMS = -10089.6870163539 0.0085837871 after 418 LBFGS steps Proposed step size: 0.0071898304 New energy: -10089.6870991616 LBFGS step = 0.007189830 Function value and RMS = -10089.6870991616 0.0043975596 after 419 LBFGS steps Proposed step size: 0.0108075059 New energy: -10089.6871640291 LBFGS step = 0.010807506 Function value and RMS = -10089.6871640291 0.0036640955 after 420 LBFGS steps Proposed step size: 0.0071005569 New energy: -10089.6872254908 LBFGS step = 0.007100557 Function value and RMS = -10089.6872254908 0.0041723769 after 421 LBFGS steps Proposed step size: 0.0156902821 New energy: -10089.6872467101 LBFGS step = 0.015690282 Function value and RMS = -10089.6872467101 0.0140677785 after 422 LBFGS steps Proposed step size: 0.0033979809 New energy: -10089.6873855712 LBFGS step = 0.003397981 Function value and RMS = -10089.6873855712 0.0037017916 after 423 LBFGS steps Proposed step size: 0.0039834118 New energy: -10089.6874150792 LBFGS step = 0.003983412 Function value and RMS = -10089.6874150792 0.0029880213 after 424 LBFGS steps Proposed step size: 0.0031036272 New energy: -10089.6874721395 LBFGS step = 0.003103627 Function value and RMS = -10089.6874721395 0.0036571869 after 425 LBFGS steps Proposed step size: 0.0039283951 New energy: -10089.6875171196 LBFGS step = 0.003928395 Function value and RMS = -10089.6875171196 0.0098665662 after 426 LBFGS steps Proposed step size: 0.0034874402 New energy: -10089.6875959290 LBFGS step = 0.003487440 Function value and RMS = -10089.6875959290 0.0042223022 after 427 LBFGS steps Proposed step size: 0.0074810595 New energy: -10089.6876425538 LBFGS step = 0.007481059 Function value and RMS = -10089.6876425538 0.0028613355 after 428 LBFGS steps Proposed step size: 0.0062922747 New energy: -10089.6876771171 LBFGS step = 0.006292275 Function value and RMS = -10089.6876771171 0.0030950891 after 429 LBFGS steps Proposed step size: 0.0060317068 New energy: -10089.6877315249 LBFGS step = 0.006031707 Function value and RMS = -10089.6877315249 0.0057976605 after 430 LBFGS steps Proposed step size: 0.0054518310 New energy: -10089.6877924148 LBFGS step = 0.005451831 Function value and RMS = -10089.6877924148 0.0035889439 after 431 LBFGS steps Proposed step size: 0.0019535028 New energy: -10089.6878351690 LBFGS step = 0.001953503 Function value and RMS = -10089.6878351690 0.0028754623 after 432 LBFGS steps Proposed step size: 0.0032749717 New energy: -10089.6878962489 LBFGS step = 0.003274972 Function value and RMS = -10089.6878962489 0.0052212427 after 433 LBFGS steps Proposed step size: 0.0022001315 New energy: -10089.6879383530 LBFGS step = 0.002200131 Function value and RMS = -10089.6879383530 0.0057508348 after 434 LBFGS steps Proposed step size: 0.0035175277 New energy: -10089.6879800186 LBFGS step = 0.003517528 Function value and RMS = -10089.6879800186 0.0037068689 after 435 LBFGS steps Proposed step size: 0.0120011573 New energy: -10089.6880564382 LBFGS step = 0.012001157 Function value and RMS = -10089.6880564382 0.0035397891 after 436 LBFGS steps Proposed step size: 0.0052299529 New energy: -10089.6881032856 LBFGS step = 0.005229953 Function value and RMS = -10089.6881032856 0.0045664907 after 437 LBFGS steps Proposed step size: 0.0102818976 New energy: -10089.6881933967 LBFGS step = 0.010281898 Function value and RMS = -10089.6881933967 0.0043814244 after 438 LBFGS steps Proposed step size: 0.0032165326 New energy: -10089.6882534577 LBFGS step = 0.003216533 Function value and RMS = -10089.6882534577 0.0065925711 after 439 LBFGS steps Proposed step size: 0.0015348222 New energy: -10089.6883117640 LBFGS step = 0.001534822 Function value and RMS = -10089.6883117640 0.0039756888 after 440 LBFGS steps Proposed step size: 0.0011044057 New energy: -10089.6883629700 LBFGS step = 0.001104406 Function value and RMS = -10089.6883629700 0.0032079357 after 441 LBFGS steps Proposed step size: 0.0035673409 New energy: -10089.6884059990 LBFGS step = 0.003567341 Function value and RMS = -10089.6884059990 0.0038847071 after 442 LBFGS steps Proposed step size: 0.0091285919 New energy: -10089.6884573651 LBFGS step = 0.009128592 Function value and RMS = -10089.6884573651 0.0048041164 after 443 LBFGS steps Proposed step size: 0.0055070646 New energy: -10089.6885008495 LBFGS step = 0.005507065 Function value and RMS = -10089.6885008495 0.0034233297 after 444 LBFGS steps Proposed step size: 0.0038062672 New energy: -10089.6885386556 LBFGS step = 0.003806267 Function value and RMS = -10089.6885386556 0.0031254416 after 445 LBFGS steps Proposed step size: 0.0029827490 New energy: -10089.6885799589 LBFGS step = 0.002982749 Function value and RMS = -10089.6885799589 0.0042038679 after 446 LBFGS steps Proposed step size: 0.0031980015 New energy: -10089.6886214949 LBFGS step = 0.003198001 Function value and RMS = -10089.6886214949 0.0043906251 after 447 LBFGS steps Proposed step size: 0.0009130625 New energy: -10089.6886606356 LBFGS step = 0.000913063 Function value and RMS = -10089.6886606356 0.0032732797 after 448 LBFGS steps Proposed step size: 0.0018770594 New energy: -10089.6887143804 LBFGS step = 0.001877059 Function value and RMS = -10089.6887143804 0.0036252340 after 449 LBFGS steps Proposed step size: 0.0048022040 New energy: -10089.6887559881 LBFGS step = 0.004802204 Function value and RMS = -10089.6887559881 0.0058100783 after 450 LBFGS steps Proposed step size: 0.0044518678 New energy: -10089.6888061250 LBFGS step = 0.004451868 Function value and RMS = -10089.6888061250 0.0039398346 after 451 LBFGS steps Proposed step size: 0.0074925601 New energy: -10089.6888661934 LBFGS step = 0.007492560 Function value and RMS = -10089.6888661934 0.0036825616 after 452 LBFGS steps Proposed step size: 0.0050455109 New energy: -10089.6889007464 LBFGS step = 0.005045511 Function value and RMS = -10089.6889007464 0.0046310166 after 453 LBFGS steps Proposed step size: 0.0015762273 New energy: -10089.6889417246 LBFGS step = 0.001576227 Function value and RMS = -10089.6889417246 0.0038268554 after 454 LBFGS steps Proposed step size: 0.0041451927 New energy: -10089.6890185028 LBFGS step = 0.004145193 Function value and RMS = -10089.6890185028 0.0054204687 after 455 LBFGS steps Proposed step size: 0.0021303252 New energy: -10089.6890512528 LBFGS step = 0.002130325 Function value and RMS = -10089.6890512528 0.0063729739 after 456 LBFGS steps Proposed step size: 0.0003102137 New energy: -10089.6890861755 LBFGS step = 0.000310214 Function value and RMS = -10089.6890861755 0.0033488603 after 457 LBFGS steps Proposed step size: 0.0018523915 New energy: -10089.6891267262 LBFGS step = 0.001852391 Function value and RMS = -10089.6891267262 0.0027207691 after 458 LBFGS steps Proposed step size: 0.0036058654 New energy: -10089.6891659219 LBFGS step = 0.003605865 Function value and RMS = -10089.6891659219 0.0035931557 after 459 LBFGS steps Proposed step size: 0.0051346777 New energy: -10089.6892259084 LBFGS step = 0.005134678 Function value and RMS = -10089.6892259084 0.0050909216 after 460 LBFGS steps Proposed step size: 0.0094620446 New energy: -10089.6892631762 LBFGS step = 0.009462045 Function value and RMS = -10089.6892631762 0.0068465575 after 461 LBFGS steps Proposed step size: 0.0010146098 New energy: -10089.6893160725 LBFGS step = 0.001014610 Function value and RMS = -10089.6893160725 0.0027518349 after 462 LBFGS steps Proposed step size: 0.0003973394 New energy: -10089.6893462269 LBFGS step = 0.000397339 Function value and RMS = -10089.6893462269 0.0030605507 after 463 LBFGS steps Proposed step size: 0.0019875954 New energy: -10089.6893863911 LBFGS step = 0.001987595 Function value and RMS = -10089.6893863911 0.0038149248 after 464 LBFGS steps Proposed step size: 0.0065853429 New energy: -10089.6894303933 LBFGS step = 0.006585343 Function value and RMS = -10089.6894303933 0.0089225484 after 465 LBFGS steps Proposed step size: 0.0048530466 New energy: -10089.6895015687 LBFGS step = 0.004853047 Function value and RMS = -10089.6895015687 0.0036995663 after 466 LBFGS steps Proposed step size: 0.0036422884 New energy: -10089.6895403396 LBFGS step = 0.003642288 Function value and RMS = -10089.6895403396 0.0028914406 after 467 LBFGS steps Proposed step size: 0.0050937406 New energy: -10089.6895856615 LBFGS step = 0.005093741 Function value and RMS = -10089.6895856615 0.0036495841 after 468 LBFGS steps Proposed step size: 0.0057411159 New energy: -10089.6896340130 LBFGS step = 0.005741116 Function value and RMS = -10089.6896340130 0.0057975288 after 469 LBFGS steps Proposed step size: 0.0051920226 New energy: -10089.6896930393 LBFGS step = 0.005192023 Function value and RMS = -10089.6896930393 0.0036603357 after 470 LBFGS steps Proposed step size: 0.0015597418 New energy: -10089.6897404026 LBFGS step = 0.001559742 Function value and RMS = -10089.6897404026 0.0029457403 after 471 LBFGS steps Proposed step size: 0.0023151137 New energy: -10089.6897866996 LBFGS step = 0.002315114 Function value and RMS = -10089.6897866996 0.0055910524 after 472 LBFGS steps Proposed step size: 0.0015850746 New energy: -10089.6898276089 LBFGS step = 0.001585075 Function value and RMS = -10089.6898276089 0.0041328459 after 473 LBFGS steps Proposed step size: 0.0021877430 New energy: -10089.6898628082 LBFGS step = 0.002187743 Function value and RMS = -10089.6898628082 0.0034598376 after 474 LBFGS steps Proposed step size: 0.0057184397 New energy: -10089.6899173371 LBFGS step = 0.005718440 Function value and RMS = -10089.6899173371 0.0038633754 after 475 LBFGS steps Proposed step size: 0.0048101939 New energy: -10089.6899394356 LBFGS step = 0.004810194 Function value and RMS = -10089.6899394356 0.0059463024 after 476 LBFGS steps Proposed step size: 0.0005748464 New energy: -10089.6899695136 LBFGS step = 0.000574846 Function value and RMS = -10089.6899695136 0.0033946225 after 477 LBFGS steps Proposed step size: 0.0016567154 New energy: -10089.6900079576 LBFGS step = 0.001656715 Function value and RMS = -10089.6900079576 0.0027496589 after 478 LBFGS steps Proposed step size: 0.0018337787 New energy: -10089.6900345534 LBFGS step = 0.001833779 Function value and RMS = -10089.6900345534 0.0032331979 after 479 LBFGS steps Proposed step size: 0.0047780423 New energy: -10089.6900899988 LBFGS step = 0.004778042 Function value and RMS = -10089.6900899988 0.0041352785 after 480 LBFGS steps Proposed step size: 0.0105110866 New energy: -10089.6900702519 LBFGS step = 0.010511087 Function value and RMS = -10089.6900702519 0.0114354023 after 481 LBFGS steps Proposed step size: 0.0023100330 New energy: -10089.6901641218 LBFGS step = 0.002310033 Function value and RMS = -10089.6901641218 0.0027064368 after 482 LBFGS steps Proposed step size: 0.0003446561 New energy: -10089.6901820479 LBFGS step = 0.000344656 Function value and RMS = -10089.6901820479 0.0023266204 after 483 LBFGS steps Proposed step size: 0.0024659944 New energy: -10089.6902184682 LBFGS step = 0.002465994 Function value and RMS = -10089.6902184682 0.0030261306 after 484 LBFGS steps Proposed step size: 0.0041357219 New energy: -10089.6902665645 LBFGS step = 0.004135722 Function value and RMS = -10089.6902665645 0.0041390155 after 485 LBFGS steps Proposed step size: 0.0100161183 New energy: -10089.6902875453 LBFGS step = 0.010016118 Function value and RMS = -10089.6902875453 0.0078238318 after 486 LBFGS steps Proposed step size: 0.0008233828 New energy: -10089.6903456943 LBFGS step = 0.000823383 Function value and RMS = -10089.6903456943 0.0026486149 after 487 LBFGS steps Proposed step size: 0.0003818372 New energy: -10089.6903674649 LBFGS step = 0.000381837 Function value and RMS = -10089.6903674649 0.0025952479 after 488 LBFGS steps Proposed step size: 0.0023110405 New energy: -10089.6904035816 LBFGS step = 0.002311040 Function value and RMS = -10089.6904035816 0.0034037173 after 489 LBFGS steps Proposed step size: 0.0056928261 New energy: -10089.6904399609 LBFGS step = 0.005692826 Function value and RMS = -10089.6904399609 0.0075559195 after 490 LBFGS steps Proposed step size: 0.0037489169 New energy: -10089.6904944582 LBFGS step = 0.003748917 Function value and RMS = -10089.6904944582 0.0035411704 after 491 LBFGS steps Proposed step size: 0.0031650323 New energy: -10089.6905306466 LBFGS step = 0.003165032 Function value and RMS = -10089.6905306466 0.0027334584 after 492 LBFGS steps Proposed step size: 0.0036997941 New energy: -10089.6905668015 LBFGS step = 0.003699794 Function value and RMS = -10089.6905668015 0.0034091368 after 493 LBFGS steps Proposed step size: 0.0056163483 New energy: -10089.6906045824 LBFGS step = 0.005616348 Function value and RMS = -10089.6906045824 0.0058596937 after 494 LBFGS steps Proposed step size: 0.0035905834 New energy: -10089.6906495122 LBFGS step = 0.003590583 Function value and RMS = -10089.6906495122 0.0032585368 after 495 LBFGS steps Proposed step size: 0.0015889469 New energy: -10089.6906827968 LBFGS step = 0.001588947 Function value and RMS = -10089.6906827968 0.0024985261 after 496 LBFGS steps Proposed step size: 0.0021173338 New energy: -10089.6907161223 LBFGS step = 0.002117334 Function value and RMS = -10089.6907161223 0.0034240530 after 497 LBFGS steps Proposed step size: 0.0034995546 New energy: -10089.6907448908 LBFGS step = 0.003499555 Function value and RMS = -10089.6907448908 0.0050937931 after 498 LBFGS steps Proposed step size: 0.0021259788 New energy: -10089.6907787435 LBFGS step = 0.002125979 Function value and RMS = -10089.6907787435 0.0032361595 after 499 LBFGS steps Proposed step size: 0.0042086192 New energy: -10089.6908220248 LBFGS step = 0.004208619 Function value and RMS = -10089.6908220248 0.0028480210 after 500 LBFGS steps Proposed step size: 0.0030068054 New energy: -10089.6908498202 LBFGS step = 0.003006805 Function value and RMS = -10089.6908498202 0.0035523338 after 501 LBFGS steps Proposed step size: 0.0062838846 New energy: -10089.6908960808 LBFGS step = 0.006283885 Function value and RMS = -10089.6908960808 0.0040714644 after 502 LBFGS steps Proposed step size: 0.0037412646 New energy: -10089.6909344792 LBFGS step = 0.003741265 Function value and RMS = -10089.6909344792 0.0040443604 after 503 LBFGS steps Proposed step size: 0.0017420101 New energy: -10089.6909695631 LBFGS step = 0.001742010 Function value and RMS = -10089.6909695631 0.0030605324 after 504 LBFGS steps Proposed step size: 0.0016461681 New energy: -10089.6910034884 LBFGS step = 0.001646168 Function value and RMS = -10089.6910034884 0.0032221802 after 505 LBFGS steps Proposed step size: 0.0032266889 New energy: -10089.6910412610 LBFGS step = 0.003226689 Function value and RMS = -10089.6910412610 0.0046076818 after 506 LBFGS steps Proposed step size: 0.0044945889 New energy: -10089.6910870317 LBFGS step = 0.004494589 Function value and RMS = -10089.6910870317 0.0033231001 after 507 LBFGS steps Proposed step size: 0.0051981698 New energy: -10089.6911309967 LBFGS step = 0.005198170 Function value and RMS = -10089.6911309967 0.0032993063 after 508 LBFGS steps Proposed step size: 0.0057748871 New energy: -10089.6911654230 LBFGS step = 0.005774887 Function value and RMS = -10089.6911654230 0.0048912408 after 509 LBFGS steps Proposed step size: 0.0014132305 New energy: -10089.6912011821 LBFGS step = 0.001413230 Function value and RMS = -10089.6912011821 0.0032872269 after 510 LBFGS steps Proposed step size: 0.0019084776 New energy: -10089.6912445901 LBFGS step = 0.001908478 Function value and RMS = -10089.6912445901 0.0029674402 after 511 LBFGS steps Proposed step size: 0.0025449258 New energy: -10089.6912791282 LBFGS step = 0.002544926 Function value and RMS = -10089.6912791282 0.0037032363 after 512 LBFGS steps Proposed step size: 0.0054566077 New energy: -10089.6913157972 LBFGS step = 0.005456608 Function value and RMS = -10089.6913157972 0.0051338061 after 513 LBFGS steps Proposed step size: 0.0020108306 New energy: -10089.6913521858 LBFGS step = 0.002010831 Function value and RMS = -10089.6913521858 0.0030363465 after 514 LBFGS steps Proposed step size: 0.0026540177 New energy: -10089.6913875211 LBFGS step = 0.002654018 Function value and RMS = -10089.6913875211 0.0031124368 after 515 LBFGS steps Proposed step size: 0.0034168388 New energy: -10089.6914235037 LBFGS step = 0.003416839 Function value and RMS = -10089.6914235037 0.0036969207 after 516 LBFGS steps Proposed step size: 0.0087021626 New energy: -10089.6914488869 LBFGS step = 0.008702163 Function value and RMS = -10089.6914488869 0.0093668957 after 517 LBFGS steps Proposed step size: 0.0011785745 New energy: -10089.6915170746 LBFGS step = 0.001178575 Function value and RMS = -10089.6915170746 0.0032868450 after 518 LBFGS steps Proposed step size: 0.0008354826 New energy: -10089.6915444983 LBFGS step = 0.000835483 Function value and RMS = -10089.6915444983 0.0026440475 after 519 LBFGS steps Proposed step size: 0.0024044097 New energy: -10089.6915775323 LBFGS step = 0.002404410 Function value and RMS = -10089.6915775323 0.0032287202 after 520 LBFGS steps Proposed step size: 0.0047971902 New energy: -10089.6916302200 LBFGS step = 0.004797190 Function value and RMS = -10089.6916302200 0.0044523395 after 521 LBFGS steps Proposed step size: 0.0098907201 New energy: -10089.6916689463 LBFGS step = 0.009890720 Function value and RMS = -10089.6916689463 0.0064847100 after 522 LBFGS steps Proposed step size: 0.0005135768 New energy: -10089.6917184442 LBFGS step = 0.000513577 Function value and RMS = -10089.6917184442 0.0026417175 after 523 LBFGS steps Proposed step size: 0.0005597193 New energy: -10089.6917420104 LBFGS step = 0.000559719 Function value and RMS = -10089.6917420104 0.0027176844 after 524 LBFGS steps Proposed step size: 0.0021832090 New energy: -10089.6917730188 LBFGS step = 0.002183209 Function value and RMS = -10089.6917730188 0.0033354420 after 525 LBFGS steps Proposed step size: 0.0067474009 New energy: -10089.6918003177 LBFGS step = 0.006747401 Function value and RMS = -10089.6918003177 0.0079012785 after 526 LBFGS steps Proposed step size: 0.0019869216 New energy: -10089.6918532047 LBFGS step = 0.001986922 Function value and RMS = -10089.6918532047 0.0030607046 after 527 LBFGS steps Proposed step size: 0.0020652014 New energy: -10089.6918794140 LBFGS step = 0.002065201 Function value and RMS = -10089.6918794140 0.0025019876 after 528 LBFGS steps Proposed step size: 0.0029990994 New energy: -10089.6919063674 LBFGS step = 0.002999099 Function value and RMS = -10089.6919063674 0.0028777995 after 529 LBFGS steps Proposed step size: 0.0049975348 New energy: -10089.6919410750 LBFGS step = 0.004997535 Function value and RMS = -10089.6919410750 0.0052178751 after 530 LBFGS steps Proposed step size: 0.0043346450 New energy: -10089.6919804076 LBFGS step = 0.004334645 Function value and RMS = -10089.6919804076 0.0028537339 after 531 LBFGS steps Proposed step size: 0.0014415182 New energy: -10089.6920078211 LBFGS step = 0.001441518 Function value and RMS = -10089.6920078211 0.0023347973 after 532 LBFGS steps Proposed step size: 0.0029547247 New energy: -10089.6920435606 LBFGS step = 0.002954725 Function value and RMS = -10089.6920435606 0.0039656214 after 533 LBFGS steps Proposed step size: 0.0029937211 New energy: -10089.6920670969 LBFGS step = 0.002993721 Function value and RMS = -10089.6920670969 0.0045642958 after 534 LBFGS steps Proposed step size: 0.0008632125 New energy: -10089.6920896377 LBFGS step = 0.000863213 Function value and RMS = -10089.6920896377 0.0027118897 after 535 LBFGS steps Proposed step size: 0.0032917974 New energy: -10089.6921218401 LBFGS step = 0.003291797 Function value and RMS = -10089.6921218401 0.0025066782 after 536 LBFGS steps Proposed step size: 0.0020427662 New energy: -10089.6921408819 LBFGS step = 0.002042766 Function value and RMS = -10089.6921408819 0.0028848829 after 537 LBFGS steps Proposed step size: 0.0081975903 New energy: -10089.6921731811 LBFGS step = 0.008197590 Function value and RMS = -10089.6921731811 0.0068727467 after 538 LBFGS steps Proposed step size: 0.0017741091 New energy: -10089.6922191354 LBFGS step = 0.001774109 Function value and RMS = -10089.6922191354 0.0029002594 after 539 LBFGS steps Proposed step size: 0.0003200772 New energy: -10089.6922380049 LBFGS step = 0.000320077 Function value and RMS = -10089.6922380049 0.0025681594 after 540 LBFGS steps Proposed step size: 0.0016814740 New energy: -10089.6922721211 LBFGS step = 0.001681474 Function value and RMS = -10089.6922721211 0.0032008664 after 541 LBFGS steps Proposed step size: 0.0053756569 New energy: -10089.6922859810 LBFGS step = 0.005375657 Function value and RMS = -10089.6922859810 0.0068172659 after 542 LBFGS steps Proposed step size: 0.0006386245 New energy: -10089.6923182216 LBFGS step = 0.000638624 Function value and RMS = -10089.6923182216 0.0027748139 after 543 LBFGS steps Proposed step size: 0.0020642542 New energy: -10089.6923367716 LBFGS step = 0.002064254 Function value and RMS = -10089.6923367716 0.0020612685 after 544 LBFGS steps Proposed step size: 0.0027839938 New energy: -10089.6923550135 LBFGS step = 0.002783994 Function value and RMS = -10089.6923550135 0.0027010783 after 545 LBFGS steps Proposed step size: 0.0037351179 New energy: -10089.6923880465 LBFGS step = 0.003735118 Function value and RMS = -10089.6923880465 0.0030283556 after 546 LBFGS steps Proposed step size: 0.0077850817 New energy: -10089.6923856726 LBFGS step = 0.007785082 Function value and RMS = -10089.6923856726 0.0101277467 after 547 LBFGS steps Proposed step size: 0.0005705521 New energy: -10089.6924488898 LBFGS step = 0.000570552 Function value and RMS = -10089.6924488898 0.0027337330 after 548 LBFGS steps Proposed step size: 0.0004873667 New energy: -10089.6924662106 LBFGS step = 0.000487367 Function value and RMS = -10089.6924662106 0.0018290788 after 549 LBFGS steps Proposed step size: 0.0012973912 New energy: -10089.6924921330 LBFGS step = 0.001297391 Function value and RMS = -10089.6924921330 0.0025713871 after 550 LBFGS steps Proposed step size: 0.0031199543 New energy: -10089.6925236965 LBFGS step = 0.003119954 Function value and RMS = -10089.6925236965 0.0029289142 after 551 LBFGS steps Proposed step size: 0.0100833207 New energy: -10089.6924579861 LBFGS step = 0.010083321 Function value and RMS = -10089.6924579861 0.0139348420 after 552 LBFGS steps Proposed step size: 0.0021205181 New energy: -10089.6925787069 LBFGS step = 0.002120518 Function value and RMS = -10089.6925787069 0.0022864392 after 553 LBFGS steps Proposed step size: 0.0005860411 New energy: -10089.6925899787 LBFGS step = 0.000586041 Function value and RMS = -10089.6925899787 0.0018032413 after 554 LBFGS steps Proposed step size: 0.0026965856 New energy: -10089.6926175756 LBFGS step = 0.002696586 Function value and RMS = -10089.6926175756 0.0023146222 after 555 LBFGS steps Proposed step size: 0.0029465361 New energy: -10089.6926458953 LBFGS step = 0.002946536 Function value and RMS = -10089.6926458953 0.0034690125 after 556 LBFGS steps Proposed step size: 0.0059542927 New energy: -10089.6926739300 LBFGS step = 0.005954293 Function value and RMS = -10089.6926739300 0.0037209626 after 557 LBFGS steps Proposed step size: 0.0002830296 New energy: -10089.6926973248 LBFGS step = 0.000283030 Function value and RMS = -10089.6926973248 0.0019633234 after 558 LBFGS steps Proposed step size: 0.0003512599 New energy: -10089.6927143838 LBFGS step = 0.000351260 Function value and RMS = -10089.6927143838 0.0022367786 after 559 LBFGS steps Proposed step size: 0.0017353031 New energy: -10089.6927340971 LBFGS step = 0.001735303 Function value and RMS = -10089.6927340971 0.0029491933 after 560 LBFGS steps Proposed step size: 0.0045892391 New energy: -10089.6927613625 LBFGS step = 0.004589239 Function value and RMS = -10089.6927613625 0.0039995464 after 561 LBFGS steps Proposed step size: 0.0024403603 New energy: -10089.6927856924 LBFGS step = 0.002440360 Function value and RMS = -10089.6927856924 0.0024202419 after 562 LBFGS steps Proposed step size: 0.0023498558 New energy: -10089.6928043254 LBFGS step = 0.002349856 Function value and RMS = -10089.6928043254 0.0024043968 after 563 LBFGS steps Proposed step size: 0.0026264911 New energy: -10089.6928266613 LBFGS step = 0.002626491 Function value and RMS = -10089.6928266613 0.0029250116 after 564 LBFGS steps Proposed step size: 0.0054606288 New energy: -10089.6928534396 LBFGS step = 0.005460629 Function value and RMS = -10089.6928534396 0.0055323249 after 565 LBFGS steps Proposed step size: 0.0015132890 New energy: -10089.6928859008 LBFGS step = 0.001513289 Function value and RMS = -10089.6928859008 0.0026547770 after 566 LBFGS steps Proposed step size: 0.0007475067 New energy: -10089.6929068444 LBFGS step = 0.000747507 Function value and RMS = -10089.6929068444 0.0022381945 after 567 LBFGS steps Proposed step size: 0.0014932021 New energy: -10089.6929268977 LBFGS step = 0.001493202 Function value and RMS = -10089.6929268977 0.0027319298 after 568 LBFGS steps Proposed step size: 0.0042489686 New energy: -10089.6929484196 LBFGS step = 0.004248969 Function value and RMS = -10089.6929484196 0.0054323673 after 569 LBFGS steps Proposed step size: 0.0021137641 New energy: -10089.6929776734 LBFGS step = 0.002113764 Function value and RMS = -10089.6929776734 0.0025161928 after 570 LBFGS steps Proposed step size: 0.0022380403 New energy: -10089.6929964907 LBFGS step = 0.002238040 Function value and RMS = -10089.6929964907 0.0020368413 after 571 LBFGS steps Proposed step size: 0.0023210320 New energy: -10089.6930132834 LBFGS step = 0.002321032 Function value and RMS = -10089.6930132834 0.0022888709 after 572 LBFGS steps Proposed step size: 0.0040640689 New energy: -10089.6930408645 LBFGS step = 0.004064069 Function value and RMS = -10089.6930408645 0.0038696390 after 573 LBFGS steps Proposed step size: 0.0050735740 New energy: -10089.6930694198 LBFGS step = 0.005073574 Function value and RMS = -10089.6930694198 0.0031350046 after 574 LBFGS steps Proposed step size: 0.0008666646 New energy: -10089.6930921897 LBFGS step = 0.000866665 Function value and RMS = -10089.6930921897 0.0022436452 after 575 LBFGS steps Proposed step size: 0.0016096537 New energy: -10089.6931226449 LBFGS step = 0.001609654 Function value and RMS = -10089.6931226449 0.0029483461 after 576 LBFGS steps Proposed step size: 0.0025165795 New energy: -10089.6931460639 LBFGS step = 0.002516579 Function value and RMS = -10089.6931460639 0.0038985318 after 577 LBFGS steps Proposed step size: 0.0034289787 New energy: -10089.6931762379 LBFGS step = 0.003428979 Function value and RMS = -10089.6931762379 0.0032167350 after 578 LBFGS steps Proposed step size: 0.0083724952 New energy: -10089.6931912480 LBFGS step = 0.008372495 Function value and RMS = -10089.6931912480 0.0074036304 after 579 LBFGS steps Proposed step size: 0.0005277702 New energy: -10089.6932298597 LBFGS step = 0.000527770 Function value and RMS = -10089.6932298597 0.0022962058 after 580 LBFGS steps Proposed step size: 0.0003609239 New energy: -10089.6932397680 LBFGS step = 0.000360924 Function value and RMS = -10089.6932397680 0.0019766296 after 581 LBFGS steps Proposed step size: 0.0018642798 New energy: -10089.6932750223 LBFGS step = 0.001864280 Function value and RMS = -10089.6932750223 0.0027097954 after 582 LBFGS steps Proposed step size: 0.0041085291 New energy: -10089.6932856245 LBFGS step = 0.004108529 Function value and RMS = -10089.6932856245 0.0063900381 after 583 LBFGS steps Proposed step size: 0.0010896760 New energy: -10089.6933137439 LBFGS step = 0.001089676 Function value and RMS = -10089.6933137439 0.0027937340 after 584 LBFGS steps Proposed step size: 0.0023246488 New energy: -10089.6933325119 LBFGS step = 0.002324649 Function value and RMS = -10089.6933325119 0.0020118361 after 585 LBFGS steps Proposed step size: 0.0032913772 New energy: -10089.6933538616 LBFGS step = 0.003291377 Function value and RMS = -10089.6933538616 0.0026419702 after 586 LBFGS steps Proposed step size: 0.0036590165 New energy: -10089.6933838269 LBFGS step = 0.003659016 Function value and RMS = -10089.6933838269 0.0027824764 after 587 LBFGS steps Proposed step size: 0.0073966907 New energy: -10089.6933697946 LBFGS step = 0.007396691 Function value and RMS = -10089.6933697946 0.0107609818 after 588 LBFGS steps Proposed step size: 0.0009434479 New energy: -10089.6934363805 LBFGS step = 0.000943448 Function value and RMS = -10089.6934363805 0.0027662264 after 589 LBFGS steps Proposed step size: 0.0003829196 New energy: -10089.6934523946 LBFGS step = 0.000382920 Function value and RMS = -10089.6934523946 0.0017850973 after 590 LBFGS steps Proposed step size: 0.0015762747 New energy: -10089.6934813485 LBFGS step = 0.001576275 Function value and RMS = -10089.6934813485 0.0025803275 after 591 LBFGS steps Proposed step size: 0.0034333908 New energy: -10089.6935124360 LBFGS step = 0.003433391 Function value and RMS = -10089.6935124360 0.0028445567 after 592 LBFGS steps Proposed step size: 0.0092732641 New energy: -10089.6934404736 LBFGS step = 0.009273264 Function value and RMS = -10089.6934404736 0.0152298970 after 593 LBFGS steps Proposed step size: 0.0005831697 New energy: -10089.6935765008 LBFGS step = 0.000583170 Function value and RMS = -10089.6935765008 0.0026624178 after 594 LBFGS steps Proposed step size: 0.0009407401 New energy: -10089.6935909027 LBFGS step = 0.000940740 Function value and RMS = -10089.6935909027 0.0018679350 after 595 LBFGS steps Proposed step size: 0.0036446243 New energy: -10089.6936223684 LBFGS step = 0.003644624 Function value and RMS = -10089.6936223684 0.0022863639 after 596 LBFGS steps Proposed step size: 0.0035583661 New energy: -10089.6936501591 LBFGS step = 0.003558366 Function value and RMS = -10089.6936501591 0.0035384866 after 597 LBFGS steps Proposed step size: 0.0061115308 New energy: -10089.6936841169 LBFGS step = 0.006111531 Function value and RMS = -10089.6936841169 0.0028467882 after 598 LBFGS steps Proposed step size: 0.0007102936 New energy: -10089.6937081609 LBFGS step = 0.000710294 Function value and RMS = -10089.6937081609 0.0021408562 after 599 LBFGS steps Proposed step size: 0.0014544131 New energy: -10089.6937356014 LBFGS step = 0.001454413 Function value and RMS = -10089.6937356014 0.0028049228 after 600 LBFGS steps Proposed step size: 0.0027405129 New energy: -10089.6937551135 LBFGS step = 0.002740513 Function value and RMS = -10089.6937551135 0.0041452460 after 601 LBFGS steps Proposed step size: 0.0023300972 New energy: -10089.6937787887 LBFGS step = 0.002330097 Function value and RMS = -10089.6937787887 0.0025587348 after 602 LBFGS steps Proposed step size: 0.0053747840 New energy: -10089.6938078115 LBFGS step = 0.005374784 Function value and RMS = -10089.6938078115 0.0022899237 after 603 LBFGS steps Proposed step size: 0.0022940567 New energy: -10089.6938222591 LBFGS step = 0.002294057 Function value and RMS = -10089.6938222591 0.0030325009 after 604 LBFGS steps Proposed step size: 0.0018449854 New energy: -10089.6938413298 LBFGS step = 0.001844985 Function value and RMS = -10089.6938413298 0.0024408070 after 605 LBFGS steps Proposed step size: 0.0035178001 New energy: -10089.6938677346 LBFGS step = 0.003517800 Function value and RMS = -10089.6938677346 0.0042169393 after 606 LBFGS steps Proposed step size: 0.0015234910 New energy: -10089.6938920980 LBFGS step = 0.001523491 Function value and RMS = -10089.6938920980 0.0025981085 after 607 LBFGS steps Proposed step size: 0.0004480425 New energy: -10089.6939071342 LBFGS step = 0.000448043 Function value and RMS = -10089.6939071342 0.0022565265 after 608 LBFGS steps Proposed step size: 0.0040135971 New energy: -10089.6939337654 LBFGS step = 0.004013597 Function value and RMS = -10089.6939337654 0.0044734735 after 609 LBFGS steps Proposed step size: 0.0035333359 New energy: -10089.6939563844 LBFGS step = 0.003533336 Function value and RMS = -10089.6939563844 0.0031866378 after 610 LBFGS steps Proposed step size: 0.0009652655 New energy: -10089.6939700246 LBFGS step = 0.000965265 Function value and RMS = -10089.6939700246 0.0022130841 after 611 LBFGS steps Proposed step size: 0.0040494732 New energy: -10089.6939979680 LBFGS step = 0.004049473 Function value and RMS = -10089.6939979680 0.0019073900 after 612 LBFGS steps Proposed step size: 0.0033523482 New energy: -10089.6940135071 LBFGS step = 0.003352348 Function value and RMS = -10089.6940135071 0.0038731391 after 613 LBFGS steps Proposed step size: 0.0015966195 New energy: -10089.6940329624 LBFGS step = 0.001596619 Function value and RMS = -10089.6940329624 0.0026607367 after 614 LBFGS steps Proposed step size: 0.0030500702 New energy: -10089.6940636551 LBFGS step = 0.003050070 Function value and RMS = -10089.6940636551 0.0022904086 after 615 LBFGS steps Proposed step size: 0.0023405788 New energy: -10089.6940797819 LBFGS step = 0.002340579 Function value and RMS = -10089.6940797819 0.0032085634 after 616 LBFGS steps Proposed step size: 0.0018947465 New energy: -10089.6940983022 LBFGS step = 0.001894746 Function value and RMS = -10089.6940983022 0.0023787873 after 617 LBFGS steps Proposed step size: 0.0039413999 New energy: -10089.6941273781 LBFGS step = 0.003941400 Function value and RMS = -10089.6941273781 0.0026090757 after 618 LBFGS steps Proposed step size: 0.0043801108 New energy: -10089.6941432785 LBFGS step = 0.004380111 Function value and RMS = -10089.6941432785 0.0045999403 after 619 LBFGS steps Proposed step size: 0.0006204733 New energy: -10089.6941634156 LBFGS step = 0.000620473 Function value and RMS = -10089.6941634156 0.0025634507 after 620 LBFGS steps Proposed step size: 0.0018123498 New energy: -10089.6941868104 LBFGS step = 0.001812350 Function value and RMS = -10089.6941868104 0.0021610443 after 621 LBFGS steps Proposed step size: 0.0019978191 New energy: -10089.6942036552 LBFGS step = 0.001997819 Function value and RMS = -10089.6942036552 0.0024432024 after 622 LBFGS steps Proposed step size: 0.0050639969 New energy: -10089.6942325290 LBFGS step = 0.005063997 Function value and RMS = -10089.6942325290 0.0051749673 after 623 LBFGS steps Proposed step size: 0.0043104481 New energy: -10089.6942620929 LBFGS step = 0.004310448 Function value and RMS = -10089.6942620929 0.0025175619 after 624 LBFGS steps Proposed step size: 0.0003244260 New energy: -10089.6942774113 LBFGS step = 0.000324426 Function value and RMS = -10089.6942774113 0.0018974602 after 625 LBFGS steps Proposed step size: 0.0014188861 New energy: -10089.6943007233 LBFGS step = 0.001418886 Function value and RMS = -10089.6943007233 0.0027231994 after 626 LBFGS steps Proposed step size: 0.0029567655 New energy: -10089.6943164943 LBFGS step = 0.002956766 Function value and RMS = -10089.6943164943 0.0045428536 after 627 LBFGS steps Proposed step size: 0.0011463447 New energy: -10089.6943360306 LBFGS step = 0.001146345 Function value and RMS = -10089.6943360306 0.0027665883 after 628 LBFGS steps Proposed step size: 0.0036417229 New energy: -10089.6943643345 LBFGS step = 0.003641723 Function value and RMS = -10089.6943643345 0.0021140791 after 629 LBFGS steps Proposed step size: 0.0019353266 New energy: -10089.6943790270 LBFGS step = 0.001935327 Function value and RMS = -10089.6943790270 0.0023663294 after 630 LBFGS steps Proposed step size: 0.0071164887 New energy: -10089.6943903416 LBFGS step = 0.007116489 Function value and RMS = -10089.6943903416 0.0074450576 after 631 LBFGS steps Proposed step size: 0.0004520998 New energy: -10089.6944314921 LBFGS step = 0.000452100 Function value and RMS = -10089.6944314921 0.0020690876 after 632 LBFGS steps Proposed step size: 0.0005536689 New energy: -10089.6944411956 LBFGS step = 0.000553669 Function value and RMS = -10089.6944411956 0.0018103304 after 633 LBFGS steps Proposed step size: 0.0010950846 New energy: -10089.6944631822 LBFGS step = 0.001095085 Function value and RMS = -10089.6944631822 0.0022630772 after 634 LBFGS steps Proposed step size: 0.0039859439 New energy: -10089.6944822492 LBFGS step = 0.003985944 Function value and RMS = -10089.6944822492 0.0051689440 after 635 LBFGS steps Proposed step size: 0.0025537139 New energy: -10089.6945095044 LBFGS step = 0.002553714 Function value and RMS = -10089.6945095044 0.0025767731 after 636 LBFGS steps Proposed step size: 0.0032543156 New energy: -10089.6945294198 LBFGS step = 0.003254316 Function value and RMS = -10089.6945294198 0.0019888502 after 637 LBFGS steps Proposed step size: 0.0035806572 New energy: -10089.6945483685 LBFGS step = 0.003580657 Function value and RMS = -10089.6945483685 0.0024457755 after 638 LBFGS steps Proposed step size: 0.0051429843 New energy: -10089.6945630666 LBFGS step = 0.005142984 Function value and RMS = -10089.6945630666 0.0053500367 after 639 LBFGS steps Proposed step size: 0.0008614184 New energy: -10089.6945871646 LBFGS step = 0.000861418 Function value and RMS = -10089.6945871646 0.0023918308 after 640 LBFGS steps Proposed step size: 0.0003472762 New energy: -10089.6946030110 LBFGS step = 0.000347276 Function value and RMS = -10089.6946030110 0.0018627880 after 641 LBFGS steps Proposed step size: 0.0008692209 New energy: -10089.6946170693 LBFGS step = 0.000869221 Function value and RMS = -10089.6946170693 0.0022552184 after 642 LBFGS steps Proposed step size: 0.0030626691 New energy: -10089.6946425131 LBFGS step = 0.003062669 Function value and RMS = -10089.6946425131 0.0030552332 after 643 LBFGS steps Proposed step size: 0.0063690856 New energy: -10089.6946532698 LBFGS step = 0.006369086 Function value and RMS = -10089.6946532698 0.0054384268 after 644 LBFGS steps Proposed step size: 0.0003016009 New energy: -10089.6946805380 LBFGS step = 0.000301601 Function value and RMS = -10089.6946805380 0.0018531635 after 645 LBFGS steps Proposed step size: 0.0008275393 New energy: -10089.6946909083 LBFGS step = 0.000827539 Function value and RMS = -10089.6946909083 0.0017935681 after 646 LBFGS steps Proposed step size: 0.0019395028 New energy: -10089.6947062109 LBFGS step = 0.001939503 Function value and RMS = -10089.6947062109 0.0022835392 after 647 LBFGS steps Proposed step size: 0.0038854385 New energy: -10089.6947293580 LBFGS step = 0.003885438 Function value and RMS = -10089.6947293580 0.0041887878 after 648 LBFGS steps Proposed step size: 0.0042996104 New energy: -10089.6947532073 LBFGS step = 0.004299610 Function value and RMS = -10089.6947532073 0.0026283678 after 649 LBFGS steps Proposed step size: 0.0008515980 New energy: -10089.6947684577 LBFGS step = 0.000851598 Function value and RMS = -10089.6947684577 0.0017940484 after 650 LBFGS steps Proposed step size: 0.0016033966 New energy: -10089.6947876932 LBFGS step = 0.001603397 Function value and RMS = -10089.6947876932 0.0025685532 after 651 LBFGS steps Proposed step size: 0.0022011704 New energy: -10089.6948019285 LBFGS step = 0.002201170 Function value and RMS = -10089.6948019285 0.0034395443 after 652 LBFGS steps Proposed step size: 0.0019374922 New energy: -10089.6948197614 LBFGS step = 0.001937492 Function value and RMS = -10089.6948197614 0.0028296042 after 653 LBFGS steps Proposed step size: 0.0066866368 New energy: -10089.6948510613 LBFGS step = 0.006686637 Function value and RMS = -10089.6948510613 0.0046013184 after 654 LBFGS steps Proposed step size: 0.0030008999 New energy: -10089.6948695751 LBFGS step = 0.003000900 Function value and RMS = -10089.6948695751 0.0033638762 after 655 LBFGS steps Proposed step size: 0.0007426783 New energy: -10089.6948808888 LBFGS step = 0.000742678 Function value and RMS = -10089.6948808888 0.0020701415 after 656 LBFGS steps Proposed step size: 0.0005845920 New energy: -10089.6949012820 LBFGS step = 0.000584592 Function value and RMS = -10089.6949012820 0.0016434790 after 657 LBFGS steps Proposed step size: 0.0022611610 New energy: -10089.6949186744 LBFGS step = 0.002261161 Function value and RMS = -10089.6949186744 0.0022443940 after 658 LBFGS steps Proposed step size: 0.0048951325 New energy: -10089.6949300980 LBFGS step = 0.004895133 Function value and RMS = -10089.6949300980 0.0058701878 after 659 LBFGS steps Proposed step size: 0.0026174860 New energy: -10089.6949572237 LBFGS step = 0.002617486 Function value and RMS = -10089.6949572237 0.0021978600 after 660 LBFGS steps Proposed step size: 0.0016755804 New energy: -10089.6949710706 LBFGS step = 0.001675580 Function value and RMS = -10089.6949710706 0.0017233585 after 661 LBFGS steps Proposed step size: 0.0026330146 New energy: -10089.6949887900 LBFGS step = 0.002633015 Function value and RMS = -10089.6949887900 0.0023238860 after 662 LBFGS steps Proposed step size: 0.0035006638 New energy: -10089.6950142197 LBFGS step = 0.003500664 Function value and RMS = -10089.6950142197 0.0027291905 after 663 LBFGS steps Proposed step size: 0.0090018632 New energy: -10089.6949954666 LBFGS step = 0.009001863 Function value and RMS = -10089.6949954666 0.0096149433 after 664 LBFGS steps Proposed step size: 0.0019590141 New energy: -10089.6950588338 LBFGS step = 0.001959014 Function value and RMS = -10089.6950588338 0.0020911266 after 665 LBFGS steps Proposed step size: 0.0001945710 New energy: -10089.6950686993 LBFGS step = 0.000194571 Function value and RMS = -10089.6950686993 0.0016790603 after 666 LBFGS steps Proposed step size: 0.0017721384 New energy: -10089.6950894883 LBFGS step = 0.001772138 Function value and RMS = -10089.6950894883 0.0022384111 after 667 LBFGS steps Proposed step size: 0.0037866888 New energy: -10089.6951110251 LBFGS step = 0.003786689 Function value and RMS = -10089.6951110251 0.0038225501 after 668 LBFGS steps Proposed step size: 0.0052233249 New energy: -10089.6951365704 LBFGS step = 0.005223325 Function value and RMS = -10089.6951365704 0.0025010131 after 669 LBFGS steps Proposed step size: 0.0032120766 New energy: -10089.6951558450 LBFGS step = 0.003212077 Function value and RMS = -10089.6951558450 0.0018860178 after 670 LBFGS steps Proposed step size: 0.0047752423 New energy: -10089.6951743271 LBFGS step = 0.004775242 Function value and RMS = -10089.6951743271 0.0035063440 after 671 LBFGS steps Proposed step size: 0.0013615037 New energy: -10089.6951905591 LBFGS step = 0.001361504 Function value and RMS = -10089.6951905591 0.0026133182 after 672 LBFGS steps Proposed step size: 0.0006433144 New energy: -10089.6952055357 LBFGS step = 0.000643314 Function value and RMS = -10089.6952055357 0.0023731758 after 673 LBFGS steps Proposed step size: 0.0027205874 New energy: -10089.6952326950 LBFGS step = 0.002720587 Function value and RMS = -10089.6952326950 0.0024673742 after 674 LBFGS steps Proposed step size: 0.0038305531 New energy: -10089.6952393092 LBFGS step = 0.003830553 Function value and RMS = -10089.6952393092 0.0051044869 after 675 LBFGS steps Proposed step size: 0.0006461615 New energy: -10089.6952579841 LBFGS step = 0.000646162 Function value and RMS = -10089.6952579841 0.0023207274 after 676 LBFGS steps Proposed step size: 0.0017728649 New energy: -10089.6952722706 LBFGS step = 0.001772865 Function value and RMS = -10089.6952722706 0.0017422207 after 677 LBFGS steps Proposed step size: 0.0029889864 New energy: -10089.6952878544 LBFGS step = 0.002988986 Function value and RMS = -10089.6952878544 0.0023361205 after 678 LBFGS steps Proposed step size: 0.0037218603 New energy: -10089.6953104399 LBFGS step = 0.003721860 Function value and RMS = -10089.6953104399 0.0025542417 after 679 LBFGS steps Proposed step size: 0.0089867121 New energy: -10089.6952915536 LBFGS step = 0.008986712 Function value and RMS = -10089.6952915536 0.0101251631 after 680 LBFGS steps Proposed step size: 0.0014322768 New energy: -10089.6953519471 LBFGS step = 0.001432277 Function value and RMS = -10089.6953519471 0.0022468224 after 681 LBFGS steps Proposed step size: 0.0003490320 New energy: -10089.6953626778 LBFGS step = 0.000349032 Function value and RMS = -10089.6953626778 0.0015886716 after 682 LBFGS steps Proposed step size: 0.0015263147 New energy: -10089.6953832256 LBFGS step = 0.001526315 Function value and RMS = -10089.6953832256 0.0021648344 after 683 LBFGS steps Proposed step size: 0.0032757899 New energy: -10089.6954054637 LBFGS step = 0.003275790 Function value and RMS = -10089.6954054637 0.0025527461 after 684 LBFGS steps Proposed step size: 0.0085684720 New energy: -10089.6953829126 LBFGS step = 0.008568472 Function value and RMS = -10089.6953829126 0.0093345705 after 685 LBFGS steps Proposed step size: 0.0014006840 New energy: -10089.6954417089 LBFGS step = 0.001400684 Function value and RMS = -10089.6954417089 0.0018113357 after 686 LBFGS steps Proposed step size: 0.0004384179 New energy: -10089.6954490058 LBFGS step = 0.000438418 Function value and RMS = -10089.6954490058 0.0015628818 after 687 LBFGS steps Proposed step size: 0.0024521821 New energy: -10089.6954701338 LBFGS step = 0.002452182 Function value and RMS = -10089.6954701338 0.0021124214 after 688 LBFGS steps Proposed step size: 0.0036529826 New energy: -10089.6954944180 LBFGS step = 0.003652983 Function value and RMS = -10089.6954944180 0.0027200002 after 689 LBFGS steps Proposed step size: 0.0075713280 New energy: -10089.6954917181 LBFGS step = 0.007571328 Function value and RMS = -10089.6954917181 0.0071165095 after 690 LBFGS steps Proposed step size: 0.0011146280 New energy: -10089.6955313096 LBFGS step = 0.001114628 Function value and RMS = -10089.6955313096 0.0017753747 after 691 LBFGS steps Proposed step size: 0.0001395635 New energy: -10089.6955395099 LBFGS step = 0.000139563 Function value and RMS = -10089.6955395099 0.0015510109 after 692 LBFGS steps Proposed step size: 0.0014174239 New energy: -10089.6955548720 LBFGS step = 0.001417424 Function value and RMS = -10089.6955548720 0.0020662944 after 693 LBFGS steps Proposed step size: 0.0035078503 New energy: -10089.6955693904 LBFGS step = 0.003507850 Function value and RMS = -10089.6955693904 0.0040868747 after 694 LBFGS steps Proposed step size: 0.0026123938 New energy: -10089.6955885421 LBFGS step = 0.002612394 Function value and RMS = -10089.6955885421 0.0021638899 after 695 LBFGS steps Proposed step size: 0.0023621496 New energy: -10089.6956030326 LBFGS step = 0.002362150 Function value and RMS = -10089.6956030326 0.0016471603 after 696 LBFGS steps Proposed step size: 0.0024574144 New energy: -10089.6956165675 LBFGS step = 0.002457414 Function value and RMS = -10089.6956165675 0.0021986456 after 697 LBFGS steps Proposed step size: 0.0035094144 New energy: -10089.6956298277 LBFGS step = 0.003509414 Function value and RMS = -10089.6956298277 0.0035186307 after 698 LBFGS steps Proposed step size: 0.0012779470 New energy: -10089.6956457198 LBFGS step = 0.001277947 Function value and RMS = -10089.6956457198 0.0021662383 after 699 LBFGS steps Proposed step size: 0.0015960185 New energy: -10089.6956635835 LBFGS step = 0.001596019 Function value and RMS = -10089.6956635835 0.0017772593 after 700 LBFGS steps Proposed step size: 0.0014541524 New energy: -10089.6956750341 LBFGS step = 0.001454152 Function value and RMS = -10089.6956750341 0.0022708939 after 701 LBFGS steps Proposed step size: 0.0032951120 New energy: -10089.6956921676 LBFGS step = 0.003295112 Function value and RMS = -10089.6956921676 0.0026834829 after 702 LBFGS steps Proposed step size: 0.0026364063 New energy: -10089.6957102511 LBFGS step = 0.002636406 Function value and RMS = -10089.6957102511 0.0021828833 after 703 LBFGS steps Proposed step size: 0.0035916530 New energy: -10089.6957305102 LBFGS step = 0.003591653 Function value and RMS = -10089.6957305102 0.0023775951 after 704 LBFGS steps Proposed step size: 0.0027883566 New energy: -10089.6957451822 LBFGS step = 0.002788357 Function value and RMS = -10089.6957451822 0.0029468838 after 705 LBFGS steps Proposed step size: 0.0010985423 New energy: -10089.6957593737 LBFGS step = 0.001098542 Function value and RMS = -10089.6957593737 0.0021595755 after 706 LBFGS steps Proposed step size: 0.0026230135 New energy: -10089.6957799783 LBFGS step = 0.002623013 Function value and RMS = -10089.6957799783 0.0021598517 after 707 LBFGS steps Proposed step size: 0.0020228960 New energy: -10089.6957910713 LBFGS step = 0.002022896 Function value and RMS = -10089.6957910713 0.0027696892 after 708 LBFGS steps Proposed step size: 0.0014685867 New energy: -10089.6958030770 LBFGS step = 0.001468587 Function value and RMS = -10089.6958030770 0.0021753430 after 709 LBFGS steps Proposed step size: 0.0049366112 New energy: -10089.6958297277 LBFGS step = 0.004936611 Function value and RMS = -10089.6958297277 0.0026712762 after 710 LBFGS steps Proposed step size: 0.0030005702 New energy: -10089.6958387895 LBFGS step = 0.003000570 Function value and RMS = -10089.6958387895 0.0039079915 after 711 LBFGS steps Proposed step size: 0.0001291770 New energy: -10089.6958510578 LBFGS step = 0.000129177 Function value and RMS = -10089.6958510578 0.0020671444 after 712 LBFGS steps Proposed step size: 0.0007610338 New energy: -10089.6958641112 LBFGS step = 0.000761034 Function value and RMS = -10089.6958641112 0.0016411715 after 713 LBFGS steps Proposed step size: 0.0014602177 New energy: -10089.6958754966 LBFGS step = 0.001460218 Function value and RMS = -10089.6958754966 0.0020212795 after 714 LBFGS steps Proposed step size: 0.0034281667 New energy: -10089.6958984695 LBFGS step = 0.003428167 Function value and RMS = -10089.6958984695 0.0025253198 after 715 LBFGS steps Proposed step size: 0.0092134356 New energy: -10089.6958645936 LBFGS step = 0.009213436 Function value and RMS = -10089.6958645936 0.0098561708 after 716 LBFGS steps Proposed step size: 0.0029966064 New energy: -10089.6959278388 LBFGS step = 0.002996606 Function value and RMS = -10089.6959278388 0.0018754849 after 717 LBFGS steps Proposed step size: 0.0002667113 New energy: -10089.6959354710 LBFGS step = 0.000266711 Function value and RMS = -10089.6959354710 0.0014650622 after 718 LBFGS steps Proposed step size: 0.0025075084 New energy: -10089.6959546506 LBFGS step = 0.002507508 Function value and RMS = -10089.6959546506 0.0019395198 after 719 LBFGS steps Proposed step size: 0.0028529052 New energy: -10089.6959718661 LBFGS step = 0.002852905 Function value and RMS = -10089.6959718661 0.0028316801 after 720 LBFGS steps Proposed step size: 0.0056408468 New energy: -10089.6959934477 LBFGS step = 0.005640847 Function value and RMS = -10089.6959934477 0.0024138335 after 721 LBFGS steps Proposed step size: 0.0019644692 New energy: -10089.6960105328 LBFGS step = 0.001964469 Function value and RMS = -10089.6960105328 0.0019536265 after 722 LBFGS steps Proposed step size: 0.0024275230 New energy: -10089.6960289124 LBFGS step = 0.002427523 Function value and RMS = -10089.6960289124 0.0023183098 after 723 LBFGS steps Proposed step size: 0.0019743260 New energy: -10089.6960438956 LBFGS step = 0.001974326 Function value and RMS = -10089.6960438956 0.0026085615 after 724 LBFGS steps Proposed step size: 0.0028134727 New energy: -10089.6960620647 LBFGS step = 0.002813473 Function value and RMS = -10089.6960620647 0.0021051479 after 725 LBFGS steps Proposed step size: 0.0034378117 New energy: -10089.6960773394 LBFGS step = 0.003437812 Function value and RMS = -10089.6960773394 0.0025462904 after 726 LBFGS steps Proposed step size: 0.0014264338 New energy: -10089.6960897930 LBFGS step = 0.001426434 Function value and RMS = -10089.6960897930 0.0019174693 after 727 LBFGS steps Proposed step size: 0.0020241581 New energy: -10089.6961049214 LBFGS step = 0.002024158 Function value and RMS = -10089.6961049214 0.0019492060 after 728 LBFGS steps Proposed step size: 0.0029524484 New energy: -10089.6961178388 LBFGS step = 0.002952448 Function value and RMS = -10089.6961178388 0.0034091205 after 729 LBFGS steps Proposed step size: 0.0016804767 New energy: -10089.6961326580 LBFGS step = 0.001680477 Function value and RMS = -10089.6961326580 0.0019708374 after 730 LBFGS steps Proposed step size: 0.0019112635 New energy: -10089.6961471019 LBFGS step = 0.001911263 Function value and RMS = -10089.6961471019 0.0019219409 after 731 LBFGS steps Proposed step size: 0.0022541820 New energy: -10089.6961621912 LBFGS step = 0.002254182 Function value and RMS = -10089.6961621912 0.0022271366 after 732 LBFGS steps Proposed step size: 0.0048733140 New energy: -10089.6961699277 LBFGS step = 0.004873314 Function value and RMS = -10089.6961699277 0.0051999729 after 733 LBFGS steps Proposed step size: 0.0004253299 New energy: -10089.6961905109 LBFGS step = 0.000425330 Function value and RMS = -10089.6961905109 0.0018376128 after 734 LBFGS steps Proposed step size: 0.0004464695 New energy: -10089.6961991154 LBFGS step = 0.000446470 Function value and RMS = -10089.6961991154 0.0014955608 after 735 LBFGS steps Proposed step size: 0.0014934461 New energy: -10089.6962094195 LBFGS step = 0.001493446 Function value and RMS = -10089.6962094195 0.0018622608 after 736 LBFGS steps Proposed step size: 0.0026852160 New energy: -10089.6962239388 LBFGS step = 0.002685216 Function value and RMS = -10089.6962239388 0.0022232241 after 737 LBFGS steps Proposed step size: 0.0057926210 New energy: -10089.6962273428 LBFGS step = 0.005792621 Function value and RMS = -10089.6962273428 0.0048001737 after 738 LBFGS steps Proposed step size: 0.0006035302 New energy: -10089.6962469593 LBFGS step = 0.000603530 Function value and RMS = -10089.6962469593 0.0014862430 after 739 LBFGS steps Proposed step size: 0.0002007063 New energy: -10089.6962535074 LBFGS step = 0.000200706 Function value and RMS = -10089.6962535074 0.0014546269 after 740 LBFGS steps Proposed step size: 0.0014552338 New energy: -10089.6962656872 LBFGS step = 0.001455234 Function value and RMS = -10089.6962656872 0.0019806095 after 741 LBFGS steps Proposed step size: 0.0033810577 New energy: -10089.6962790228 LBFGS step = 0.003381058 Function value and RMS = -10089.6962790228 0.0035887052 after 742 LBFGS steps Proposed step size: 0.0031983633 New energy: -10089.6962954765 LBFGS step = 0.003198363 Function value and RMS = -10089.6962954765 0.0019189029 after 743 LBFGS steps Proposed step size: 0.0022202539 New energy: -10089.6963077961 LBFGS step = 0.002220254 Function value and RMS = -10089.6963077961 0.0015301358 after 744 LBFGS steps Proposed step size: 0.0034189796 New energy: -10089.6963225110 LBFGS step = 0.003418980 Function value and RMS = -10089.6963225110 0.0024301069 after 745 LBFGS steps Proposed step size: 0.0030978535 New energy: -10089.6963344533 LBFGS step = 0.003097854 Function value and RMS = -10089.6963344533 0.0031605263 after 746 LBFGS steps Proposed step size: 0.0012745303 New energy: -10089.6963479770 LBFGS step = 0.001274530 Function value and RMS = -10089.6963479770 0.0020520037 after 747 LBFGS steps Proposed step size: 0.0021081788 New energy: -10089.6963670468 LBFGS step = 0.002108179 Function value and RMS = -10089.6963670468 0.0018165493 after 748 LBFGS steps Proposed step size: 0.0020637943 New energy: -10089.6963778380 LBFGS step = 0.002063794 Function value and RMS = -10089.6963778380 0.0023311663 after 749 LBFGS steps Proposed step size: 0.0037967238 New energy: -10089.6963963015 LBFGS step = 0.003796724 Function value and RMS = -10089.6963963015 0.0021331138 after 750 LBFGS steps Proposed step size: 0.0035828491 New energy: -10089.6964100162 LBFGS step = 0.003582849 Function value and RMS = -10089.6964100162 0.0033473801 after 751 LBFGS steps Proposed step size: 0.0016788840 New energy: -10089.6964244097 LBFGS step = 0.001678884 Function value and RMS = -10089.6964244097 0.0017352864 after 752 LBFGS steps Proposed step size: 0.0007027639 New energy: -10089.6964338757 LBFGS step = 0.000702764 Function value and RMS = -10089.6964338757 0.0015943319 after 753 LBFGS steps Proposed step size: 0.0016438406 New energy: -10089.6964473454 LBFGS step = 0.001643841 Function value and RMS = -10089.6964473454 0.0020030594 after 754 LBFGS steps Proposed step size: 0.0044324561 New energy: -10089.6964552673 LBFGS step = 0.004432456 Function value and RMS = -10089.6964552673 0.0043534770 after 755 LBFGS steps Proposed step size: 0.0004692216 New energy: -10089.6964711165 LBFGS step = 0.000469222 Function value and RMS = -10089.6964711165 0.0017373192 after 756 LBFGS steps Proposed step size: 0.0011889403 New energy: -10089.6964799669 LBFGS step = 0.001188940 Function value and RMS = -10089.6964799669 0.0015179588 after 757 LBFGS steps Proposed step size: 0.0020795797 New energy: -10089.6964897672 LBFGS step = 0.002079580 Function value and RMS = -10089.6964897672 0.0018478739 after 758 LBFGS steps Proposed step size: 0.0039412209 New energy: -10089.6965085622 LBFGS step = 0.003941221 Function value and RMS = -10089.6965085622 0.0026455128 after 759 LBFGS steps Proposed step size: 0.0078677336 New energy: -10089.6965179183 LBFGS step = 0.007867734 Function value and RMS = -10089.6965179183 0.0043767431 after 760 LBFGS steps Proposed step size: 0.0008968704 New energy: -10089.6965376819 LBFGS step = 0.000896870 Function value and RMS = -10089.6965376819 0.0015614833 after 761 LBFGS steps Proposed step size: 0.0001910503 New energy: -10089.6965462836 LBFGS step = 0.000191050 Function value and RMS = -10089.6965462836 0.0015946875 after 762 LBFGS steps Proposed step size: 0.0013967199 New energy: -10089.6965584448 LBFGS step = 0.001396720 Function value and RMS = -10089.6965584448 0.0019840310 after 763 LBFGS steps Proposed step size: 0.0043782327 New energy: -10089.6965682786 LBFGS step = 0.004378233 Function value and RMS = -10089.6965682786 0.0046625298 after 764 LBFGS steps Proposed step size: 0.0023518427 New energy: -10089.6965867216 LBFGS step = 0.002351843 Function value and RMS = -10089.6965867216 0.0017795619 after 765 LBFGS steps Proposed step size: 0.0017636197 New energy: -10089.6965953894 LBFGS step = 0.001763620 Function value and RMS = -10089.6965953894 0.0014059986 after 766 LBFGS steps Proposed step size: 0.0026551266 New energy: -10089.6966055222 LBFGS step = 0.002655127 Function value and RMS = -10089.6966055222 0.0017991128 after 767 LBFGS steps Proposed step size: 0.0032115066 New energy: -10089.6966186343 LBFGS step = 0.003211507 Function value and RMS = -10089.6966186343 0.0028490401 after 768 LBFGS steps Proposed step size: 0.0035064145 New energy: -10089.6966344304 LBFGS step = 0.003506415 Function value and RMS = -10089.6966344304 0.0020382539 after 769 LBFGS steps Proposed step size: 0.0010197166 New energy: -10089.6966472315 LBFGS step = 0.001019717 Function value and RMS = -10089.6966472315 0.0015870907 after 770 LBFGS steps Proposed step size: 0.0015675394 New energy: -10089.6966597810 LBFGS step = 0.001567539 Function value and RMS = -10089.6966597810 0.0028637453 after 771 LBFGS steps Proposed step size: 0.0006871839 New energy: -10089.6966707697 LBFGS step = 0.000687184 Function value and RMS = -10089.6966707697 0.0020553194 after 772 LBFGS steps Proposed step size: 0.0016300714 New energy: -10089.6966827391 LBFGS step = 0.001630071 Function value and RMS = -10089.6966827391 0.0020130839 after 773 LBFGS steps Proposed step size: 0.0040783928 New energy: -10089.6966999955 LBFGS step = 0.004078393 Function value and RMS = -10089.6966999955 0.0023280109 after 774 LBFGS steps Proposed step size: 0.0046801367 New energy: -10089.6967056990 LBFGS step = 0.004680137 Function value and RMS = -10089.6967056990 0.0044422496 after 775 LBFGS steps Proposed step size: 0.0003765127 New energy: -10089.6967196921 LBFGS step = 0.000376513 Function value and RMS = -10089.6967196921 0.0019413450 after 776 LBFGS steps Proposed step size: 0.0008325675 New energy: -10089.6967294933 LBFGS step = 0.000832568 Function value and RMS = -10089.6967294933 0.0014903600 after 777 LBFGS steps Proposed step size: 0.0015465688 New energy: -10089.6967395674 LBFGS step = 0.001546569 Function value and RMS = -10089.6967395674 0.0019001387 after 778 LBFGS steps Proposed step size: 0.0023933138 New energy: -10089.6967538847 LBFGS step = 0.002393314 Function value and RMS = -10089.6967538847 0.0019410047 after 779 LBFGS steps Proposed step size: 0.0052463821 New energy: -10089.6967617441 LBFGS step = 0.005246382 Function value and RMS = -10089.6967617441 0.0056769614 after 780 LBFGS steps Proposed step size: 0.0017921722 New energy: -10089.6967843259 LBFGS step = 0.001792172 Function value and RMS = -10089.6967843259 0.0014373014 after 781 LBFGS steps Proposed step size: 0.0002653207 New energy: -10089.6967907092 LBFGS step = 0.000265321 Function value and RMS = -10089.6967907092 0.0010988923 after 782 LBFGS steps Proposed step size: 0.0013878045 New energy: -10089.6967999656 LBFGS step = 0.001387804 Function value and RMS = -10089.6967999656 0.0013897421 after 783 LBFGS steps Proposed step size: 0.0020971836 New energy: -10089.6968090897 LBFGS step = 0.002097184 Function value and RMS = -10089.6968090897 0.0033456016 after 784 LBFGS steps Proposed step size: 0.0020445457 New energy: -10089.6968222801 LBFGS step = 0.002044546 Function value and RMS = -10089.6968222801 0.0016759259 after 785 LBFGS steps Proposed step size: 0.0018948667 New energy: -10089.6968325377 LBFGS step = 0.001894867 Function value and RMS = -10089.6968325377 0.0011594636 after 786 LBFGS steps Proposed step size: 0.0014228725 New energy: -10089.6968395784 LBFGS step = 0.001422872 Function value and RMS = -10089.6968395784 0.0016698930 after 787 LBFGS steps Proposed step size: 0.0020314692 New energy: -10089.6968473708 LBFGS step = 0.002031469 Function value and RMS = -10089.6968473708 0.0021288268 after 788 LBFGS steps Proposed step size: 0.0006822637 New energy: -10089.6968558449 LBFGS step = 0.000682264 Function value and RMS = -10089.6968558449 0.0013873126 after 789 LBFGS steps Proposed step size: 0.0013205999 New energy: -10089.6968680024 LBFGS step = 0.001320600 Function value and RMS = -10089.6968680024 0.0015085891 after 790 LBFGS steps Proposed step size: 0.0015261468 New energy: -10089.6968744025 LBFGS step = 0.001526147 Function value and RMS = -10089.6968744025 0.0024259861 after 791 LBFGS steps Proposed step size: 0.0011485407 New energy: -10089.6968831969 LBFGS step = 0.001148541 Function value and RMS = -10089.6968831969 0.0016624963 after 792 LBFGS steps Proposed step size: 0.0026753508 New energy: -10089.6968976259 LBFGS step = 0.002675351 Function value and RMS = -10089.6968976259 0.0014835104 after 793 LBFGS steps Proposed step size: 0.0015983724 New energy: -10089.6969043426 LBFGS step = 0.001598372 Function value and RMS = -10089.6969043426 0.0025632114 after 794 LBFGS steps Proposed step size: 0.0006813050 New energy: -10089.6969122039 LBFGS step = 0.000681305 Function value and RMS = -10089.6969122039 0.0016946900 after 795 LBFGS steps Proposed step size: 0.0011307243 New energy: -10089.6969242822 LBFGS step = 0.001130724 Function value and RMS = -10089.6969242822 0.0013473305 after 796 LBFGS steps Proposed step size: 0.0010607243 New energy: -10089.6969318641 LBFGS step = 0.001060724 Function value and RMS = -10089.6969318641 0.0018786832 after 797 LBFGS steps Proposed step size: 0.0016582382 New energy: -10089.6969414465 LBFGS step = 0.001658238 Function value and RMS = -10089.6969414465 0.0017853206 after 798 LBFGS steps Proposed step size: 0.0013258943 New energy: -10089.6969503835 LBFGS step = 0.001325894 Function value and RMS = -10089.6969503835 0.0014972837 after 799 LBFGS steps Proposed step size: 0.0021362824 New energy: -10089.6969610658 LBFGS step = 0.002136282 Function value and RMS = -10089.6969610658 0.0018166974 after 800 LBFGS steps Proposed step size: 0.0014173966 New energy: -10089.6969685769 LBFGS step = 0.001417397 Function value and RMS = -10089.6969685769 0.0020226217 after 801 LBFGS steps Proposed step size: 0.0007415039 New energy: -10089.6969754938 LBFGS step = 0.000741504 Function value and RMS = -10089.6969754938 0.0014727511 after 802 LBFGS steps Proposed step size: 0.0015080890 New energy: -10089.6969851078 LBFGS step = 0.001508089 Function value and RMS = -10089.6969851078 0.0014804060 after 803 LBFGS steps Proposed step size: 0.0012522148 New energy: -10089.6969924383 LBFGS step = 0.001252215 Function value and RMS = -10089.6969924383 0.0018077699 after 804 LBFGS steps Proposed step size: 0.0018991671 New energy: -10089.6970022060 LBFGS step = 0.001899167 Function value and RMS = -10089.6970022060 0.0016874818 after 805 LBFGS steps Proposed step size: 0.0027513489 New energy: -10089.6970116096 LBFGS step = 0.002751349 Function value and RMS = -10089.6970116096 0.0026409302 after 806 LBFGS steps Proposed step size: 0.0009584572 New energy: -10089.6970214313 LBFGS step = 0.000958457 Function value and RMS = -10089.6970214313 0.0015233959 after 807 LBFGS steps Proposed step size: 0.0007802297 New energy: -10089.6970297592 LBFGS step = 0.000780230 Function value and RMS = -10089.6970297592 0.0015821689 after 808 LBFGS steps Proposed step size: 0.0016111913 New energy: -10089.6970398361 LBFGS step = 0.001611191 Function value and RMS = -10089.6970398361 0.0018145166 after 809 LBFGS steps Proposed step size: 0.0034487763 New energy: -10089.6970436880 LBFGS step = 0.003448776 Function value and RMS = -10089.6970436880 0.0042482637 after 810 LBFGS steps Proposed step size: 0.0002727660 New energy: -10089.6970568784 LBFGS step = 0.000272766 Function value and RMS = -10089.6970568784 0.0015658813 after 811 LBFGS steps Proposed step size: 0.0007100965 New energy: -10089.6970636984 LBFGS step = 0.000710097 Function value and RMS = -10089.6970636984 0.0012711260 after 812 LBFGS steps Proposed step size: 0.0016281163 New energy: -10089.6970723886 LBFGS step = 0.001628116 Function value and RMS = -10089.6970723886 0.0016443011 after 813 LBFGS steps Proposed step size: 0.0022404059 New energy: -10089.6970840329 LBFGS step = 0.002240406 Function value and RMS = -10089.6970840329 0.0020776537 after 814 LBFGS steps Proposed step size: 0.0044371078 New energy: -10089.6970912758 LBFGS step = 0.004437108 Function value and RMS = -10089.6970912758 0.0030251615 after 815 LBFGS steps Proposed step size: 0.0004233562 New energy: -10089.6971014347 LBFGS step = 0.000423356 Function value and RMS = -10089.6971014347 0.0012250835 after 816 LBFGS steps Proposed step size: 0.0001605844 New energy: -10089.6971064666 LBFGS step = 0.000160584 Function value and RMS = -10089.6971064666 0.0013785642 after 817 LBFGS steps Proposed step size: 0.0010074389 New energy: -10089.6971154381 LBFGS step = 0.001007439 Function value and RMS = -10089.6971154381 0.0018468369 after 818 LBFGS steps Proposed step size: 0.0031126551 New energy: -10089.6971233999 LBFGS step = 0.003112655 Function value and RMS = -10089.6971233999 0.0042298511 after 819 LBFGS steps Proposed step size: 0.0018254156 New energy: -10089.6971381409 LBFGS step = 0.001825416 Function value and RMS = -10089.6971381409 0.0017564083 after 820 LBFGS steps Proposed step size: 0.0018533809 New energy: -10089.6971461177 LBFGS step = 0.001853381 Function value and RMS = -10089.6971461177 0.0013225518 after 821 LBFGS steps Proposed step size: 0.0021681575 New energy: -10089.6971538644 LBFGS step = 0.002168158 Function value and RMS = -10089.6971538644 0.0016152888 after 822 LBFGS steps Proposed step size: 0.0030465540 New energy: -10089.6971661607 LBFGS step = 0.003046554 Function value and RMS = -10089.6971661607 0.0022180987 after 823 LBFGS steps Proposed step size: 0.0052172466 New energy: -10089.6971770236 LBFGS step = 0.005217247 Function value and RMS = -10089.6971770236 0.0031778072 after 824 LBFGS steps Proposed step size: 0.0003001819 New energy: -10089.6971895639 LBFGS step = 0.000300182 Function value and RMS = -10089.6971895639 0.0014424607 after 825 LBFGS steps Proposed step size: 0.0004280991 New energy: -10089.6971972100 LBFGS step = 0.000428099 Function value and RMS = -10089.6971972100 0.0014698123 after 826 LBFGS steps Proposed step size: 0.0007712292 New energy: -10089.6972046429 LBFGS step = 0.000771229 Function value and RMS = -10089.6972046429 0.0017045092 after 827 LBFGS steps Proposed step size: 0.0034553419 New energy: -10089.6972109871 LBFGS step = 0.003455342 Function value and RMS = -10089.6972109871 0.0039798011 after 828 LBFGS steps Proposed step size: 0.0014761068 New energy: -10089.6972238831 LBFGS step = 0.001476107 Function value and RMS = -10089.6972238831 0.0014879053 after 829 LBFGS steps Proposed step size: 0.0015095534 New energy: -10089.6972297058 LBFGS step = 0.001509553 Function value and RMS = -10089.6972297058 0.0012846930 after 830 LBFGS steps Proposed step size: 0.0022921543 New energy: -10089.6972372653 LBFGS step = 0.002292154 Function value and RMS = -10089.6972372653 0.0015910219 after 831 LBFGS steps Proposed step size: 0.0029459126 New energy: -10089.6972486591 LBFGS step = 0.002945913 Function value and RMS = -10089.6972486591 0.0021329924 after 832 LBFGS steps Proposed step size: 0.0049791543 New energy: -10089.6972558601 LBFGS step = 0.004979154 Function value and RMS = -10089.6972558601 0.0033823542 after 833 LBFGS steps Proposed step size: 0.0009518929 New energy: -10089.6972676786 LBFGS step = 0.000951893 Function value and RMS = -10089.6972676786 0.0013363806 after 834 LBFGS steps Proposed step size: 0.0006383974 New energy: -10089.6972741028 LBFGS step = 0.000638397 Function value and RMS = -10089.6972741028 0.0014477223 after 835 LBFGS steps Proposed step size: 0.0007040275 New energy: -10089.6972827446 LBFGS step = 0.000704027 Function value and RMS = -10089.6972827446 0.0018640230 after 836 LBFGS steps Proposed step size: 0.0034517436 New energy: -10089.6972974101 LBFGS step = 0.003451744 Function value and RMS = -10089.6972974101 0.0028256495 after 837 LBFGS steps Proposed step size: 0.0058648774 New energy: -10089.6973076146 LBFGS step = 0.005864877 Function value and RMS = -10089.6973076146 0.0028315103 after 838 LBFGS steps Proposed step size: 0.0008821171 New energy: -10089.6973176776 LBFGS step = 0.000882117 Function value and RMS = -10089.6973176776 0.0012969537 after 839 LBFGS steps Proposed step size: 0.0016766589 New energy: -10089.6973247062 LBFGS step = 0.001676659 Function value and RMS = -10089.6973247062 0.0014399705 after 840 LBFGS steps Proposed step size: 0.0018118194 New energy: -10089.6973318392 LBFGS step = 0.001811819 Function value and RMS = -10089.6973318392 0.0018046328 after 841 LBFGS steps Proposed step size: 0.0044220701 New energy: -10089.6973425681 LBFGS step = 0.004422070 Function value and RMS = -10089.6973425681 0.0038020852 after 842 LBFGS steps Proposed step size: 0.0020679580 New energy: -10089.6973572709 LBFGS step = 0.002067958 Function value and RMS = -10089.6973572709 0.0017758826 after 843 LBFGS steps Proposed step size: 0.0005929885 New energy: -10089.6973655792 LBFGS step = 0.000592989 Function value and RMS = -10089.6973655792 0.0014656264 after 844 LBFGS steps Proposed step size: 0.0012576667 New energy: -10089.6973756030 LBFGS step = 0.001257667 Function value and RMS = -10089.6973756030 0.0018322226 after 845 LBFGS steps Proposed step size: 0.0034522221 New energy: -10089.6973853102 LBFGS step = 0.003452222 Function value and RMS = -10089.6973853102 0.0030087783 after 846 LBFGS steps Proposed step size: 0.0024706089 New energy: -10089.6973971464 LBFGS step = 0.002470609 Function value and RMS = -10089.6973971464 0.0018767996 after 847 LBFGS steps Proposed step size: 0.0034081687 New energy: -10089.6974095367 LBFGS step = 0.003408169 Function value and RMS = -10089.6974095367 0.0014446342 after 848 LBFGS steps Proposed step size: 0.0029395056 New energy: -10089.6974178879 LBFGS step = 0.002939506 Function value and RMS = -10089.6974178879 0.0020376243 after 849 LBFGS steps Proposed step size: 0.0029697112 New energy: -10089.6974278316 LBFGS step = 0.002969711 Function value and RMS = -10089.6974278316 0.0020999254 after 850 LBFGS steps Proposed step size: 0.0019485638 New energy: -10089.6974388687 LBFGS step = 0.001948564 Function value and RMS = -10089.6974388687 0.0016953510 after 851 LBFGS steps Proposed step size: 0.0030576930 New energy: -10089.6974496916 LBFGS step = 0.003057693 Function value and RMS = -10089.6974496916 0.0026849510 after 852 LBFGS steps Proposed step size: 0.0006350240 New energy: -10089.6974594845 LBFGS step = 0.000635024 Function value and RMS = -10089.6974594845 0.0018619057 after 853 LBFGS steps Proposed step size: 0.0009471705 New energy: -10089.6974683413 LBFGS step = 0.000947170 Function value and RMS = -10089.6974683413 0.0018578997 after 854 LBFGS steps Proposed step size: 0.0036839804 New energy: -10089.6974823559 LBFGS step = 0.003683980 Function value and RMS = -10089.6974823559 0.0023578719 after 855 LBFGS steps Proposed step size: 0.0047605749 New energy: -10089.6974892784 LBFGS step = 0.004760575 Function value and RMS = -10089.6974892784 0.0033609143 after 856 LBFGS steps Proposed step size: 0.0005379687 New energy: -10089.6974991839 LBFGS step = 0.000537969 Function value and RMS = -10089.6974991839 0.0016070344 after 857 LBFGS steps Proposed step size: 0.0015205849 New energy: -10089.6975079812 LBFGS step = 0.001520585 Function value and RMS = -10089.6975079812 0.0014904642 after 858 LBFGS steps Proposed step size: 0.0020723019 New energy: -10089.6975175487 LBFGS step = 0.002072302 Function value and RMS = -10089.6975175487 0.0019140339 after 859 LBFGS steps Proposed step size: 0.0034671651 New energy: -10089.6975346990 LBFGS step = 0.003467165 Function value and RMS = -10089.6975346990 0.0023108237 after 860 LBFGS steps Proposed step size: 0.0091463882 New energy: -10089.6975159803 LBFGS step = 0.009146388 Function value and RMS = -10089.6975159803 0.0079542345 after 861 LBFGS steps Proposed step size: 0.0031753563 New energy: -10089.6975583732 LBFGS step = 0.003175356 Function value and RMS = -10089.6975583732 0.0015784541 after 862 LBFGS steps Proposed step size: 0.0000935759 New energy: -10089.6975641754 LBFGS step = 0.000093576 Function value and RMS = -10089.6975641754 0.0012457527 after 863 LBFGS steps Proposed step size: 0.0019198525 New energy: -10089.6975767491 LBFGS step = 0.001919853 Function value and RMS = -10089.6975767491 0.0017061796 after 864 LBFGS steps Proposed step size: 0.0029970666 New energy: -10089.6975891525 LBFGS step = 0.002997067 Function value and RMS = -10089.6975891525 0.0024156947 after 865 LBFGS steps Proposed step size: 0.0068401193 New energy: -10089.6976048751 LBFGS step = 0.006840119 Function value and RMS = -10089.6976048751 0.0022433404 after 866 LBFGS steps Proposed step size: 0.0021289655 New energy: -10089.6976172002 LBFGS step = 0.002128966 Function value and RMS = -10089.6976172002 0.0015592766 after 867 LBFGS steps Proposed step size: 0.0020045016 New energy: -10089.6976284087 LBFGS step = 0.002004502 Function value and RMS = -10089.6976284087 0.0018391374 after 868 LBFGS steps Proposed step size: 0.0020370899 New energy: -10089.6976370290 LBFGS step = 0.002037090 Function value and RMS = -10089.6976370290 0.0022560384 after 869 LBFGS steps Proposed step size: 0.0024330861 New energy: -10089.6976485150 LBFGS step = 0.002433086 Function value and RMS = -10089.6976485150 0.0016103328 after 870 LBFGS steps Proposed step size: 0.0029938252 New energy: -10089.6976598455 LBFGS step = 0.002993825 Function value and RMS = -10089.6976598455 0.0021065631 after 871 LBFGS steps Proposed step size: 0.0023189617 New energy: -10089.6976684760 LBFGS step = 0.002318962 Function value and RMS = -10089.6976684760 0.0018359715 after 872 LBFGS steps Proposed step size: 0.0012884639 New energy: -10089.6976760300 LBFGS step = 0.001288464 Function value and RMS = -10089.6976760300 0.0016053995 after 873 LBFGS steps Proposed step size: 0.0045774405 New energy: -10089.6976861497 LBFGS step = 0.004577440 Function value and RMS = -10089.6976861497 0.0034737706 after 874 LBFGS steps Proposed step size: 0.0016269027 New energy: -10089.6976980222 LBFGS step = 0.001626903 Function value and RMS = -10089.6976980222 0.0016859571 after 875 LBFGS steps Proposed step size: 0.0002821030 New energy: -10089.6977030961 LBFGS step = 0.000282103 Function value and RMS = -10089.6977030961 0.0014502294 after 876 LBFGS steps Proposed step size: 0.0026879794 New energy: -10089.6977163479 LBFGS step = 0.002687979 Function value and RMS = -10089.6977163479 0.0019426785 after 877 LBFGS steps Proposed step size: 0.0046947284 New energy: -10089.6977210129 LBFGS step = 0.004694728 Function value and RMS = -10089.6977210129 0.0040080803 after 878 LBFGS steps Proposed step size: 0.0001532122 New energy: -10089.6977324011 LBFGS step = 0.000153212 Function value and RMS = -10089.6977324011 0.0016884731 after 879 LBFGS steps Proposed step size: 0.0011761849 New energy: -10089.6977400929 LBFGS step = 0.001176185 Function value and RMS = -10089.6977400929 0.0013063554 after 880 LBFGS steps Proposed step size: 0.0024185496 New energy: -10089.6977490149 LBFGS step = 0.002418550 Function value and RMS = -10089.6977490149 0.0017435823 after 881 LBFGS steps Proposed step size: 0.0042912845 New energy: -10089.6977654239 LBFGS step = 0.004291285 Function value and RMS = -10089.6977654239 0.0021246757 after 882 LBFGS steps Proposed step size: 0.0097914653 New energy: -10089.6977489507 LBFGS step = 0.009791465 Function value and RMS = -10089.6977489507 0.0081309495 after 883 LBFGS steps Proposed step size: 0.0016505079 New energy: -10089.6977911759 LBFGS step = 0.001650508 Function value and RMS = -10089.6977911759 0.0016841619 after 884 LBFGS steps Proposed step size: 0.0001147003 New energy: -10089.6977969762 LBFGS step = 0.000114700 Function value and RMS = -10089.6977969762 0.0012287931 after 885 LBFGS steps Proposed step size: 0.0016688093 New energy: -10089.6978089167 LBFGS step = 0.001668809 Function value and RMS = -10089.6978089167 0.0015447075 after 886 LBFGS steps Proposed step size: 0.0029841684 New energy: -10089.6978216702 LBFGS step = 0.002984168 Function value and RMS = -10089.6978216702 0.0020795647 after 887 LBFGS steps Proposed step size: 0.0071321874 New energy: -10089.6978314258 LBFGS step = 0.007132187 Function value and RMS = -10089.6978314258 0.0036835269 after 888 LBFGS steps Proposed step size: 0.0003745573 New energy: -10089.6978462329 LBFGS step = 0.000374557 Function value and RMS = -10089.6978462329 0.0014296523 after 889 LBFGS steps Proposed step size: 0.0005896361 New energy: -10089.6978530446 LBFGS step = 0.000589636 Function value and RMS = -10089.6978530446 0.0014978390 after 890 LBFGS steps Proposed step size: 0.0016516341 New energy: -10089.6978630470 LBFGS step = 0.001651634 Function value and RMS = -10089.6978630470 0.0018057439 after 891 LBFGS steps Proposed step size: 0.0044329887 New energy: -10089.6978680631 LBFGS step = 0.004432989 Function value and RMS = -10089.6978680631 0.0051314655 after 892 LBFGS steps Proposed step size: 0.0013576977 New energy: -10089.6978863580 LBFGS step = 0.001357698 Function value and RMS = -10089.6978863580 0.0017771658 after 893 LBFGS steps Proposed step size: 0.0011459109 New energy: -10089.6978938673 LBFGS step = 0.001145911 Function value and RMS = -10089.6978938673 0.0012787364 after 894 LBFGS steps Proposed step size: 0.0021095553 New energy: -10089.6979022641 LBFGS step = 0.002109555 Function value and RMS = -10089.6979022641 0.0015835343 after 895 LBFGS steps Proposed step size: 0.0029388300 New energy: -10089.6979144458 LBFGS step = 0.002938830 Function value and RMS = -10089.6979144458 0.0017837345 after 896 LBFGS steps Proposed step size: 0.0068217561 New energy: -10089.6979047107 LBFGS step = 0.006821756 Function value and RMS = -10089.6979047107 0.0066874082 after 897 LBFGS steps Proposed step size: 0.0014686183 New energy: -10089.6979347616 LBFGS step = 0.001468618 Function value and RMS = -10089.6979347616 0.0013724468 after 898 LBFGS steps Proposed step size: 0.0002449816 New energy: -10089.6979391510 LBFGS step = 0.000244982 Function value and RMS = -10089.6979391510 0.0011353467 after 899 LBFGS steps Proposed step size: 0.0009666380 New energy: -10089.6979493704 LBFGS step = 0.000966638 Function value and RMS = -10089.6979493704 0.0015374416 after 900 LBFGS steps Proposed step size: 0.0024648379 New energy: -10089.6979588894 LBFGS step = 0.002464838 Function value and RMS = -10089.6979588894 0.0028718615 after 901 LBFGS steps Proposed step size: 0.0030204609 New energy: -10089.6979713831 LBFGS step = 0.003020461 Function value and RMS = -10089.6979713831 0.0016895452 after 902 LBFGS steps Proposed step size: 0.0030265124 New energy: -10089.6979822358 LBFGS step = 0.003026512 Function value and RMS = -10089.6979822358 0.0013770795 after 903 LBFGS steps Proposed step size: 0.0040099136 New energy: -10089.6979939453 LBFGS step = 0.004009914 Function value and RMS = -10089.6979939453 0.0024167281 after 904 LBFGS steps Proposed step size: 0.0032299679 New energy: -10089.6980045214 LBFGS step = 0.003229968 Function value and RMS = -10089.6980045214 0.0023342189 after 905 LBFGS steps Proposed step size: 0.0009722268 New energy: -10089.6980147371 LBFGS step = 0.000972227 Function value and RMS = -10089.6980147371 0.0017125829 after 906 LBFGS steps Proposed step size: 0.0025122209 New energy: -10089.6980299028 LBFGS step = 0.002512221 Function value and RMS = -10089.6980299028 0.0023872896 after 907 LBFGS steps Proposed step size: 0.0016721599 New energy: -10089.6980368467 LBFGS step = 0.001672160 Function value and RMS = -10089.6980368467 0.0027379943 after 908 LBFGS steps Proposed step size: 0.0003931138 New energy: -10089.6980435345 LBFGS step = 0.000393114 Function value and RMS = -10089.6980435345 0.0017097817 after 909 LBFGS steps Proposed step size: 0.0026386542 New energy: -10089.6980569120 LBFGS step = 0.002638654 Function value and RMS = -10089.6980569120 0.0014474978 after 910 LBFGS steps Proposed step size: 0.0023325130 New energy: -10089.6980651366 LBFGS step = 0.002332513 Function value and RMS = -10089.6980651366 0.0017458435 after 911 LBFGS steps Proposed step size: 0.0047344954 New energy: -10089.6980809728 LBFGS step = 0.004734495 Function value and RMS = -10089.6980809728 0.0037750980 after 912 LBFGS steps Proposed step size: 0.0045793504 New energy: -10089.6980966860 LBFGS step = 0.004579350 Function value and RMS = -10089.6980966860 0.0017756468 after 913 LBFGS steps Proposed step size: 0.0002747901 New energy: -10089.6981039904 LBFGS step = 0.000274790 Function value and RMS = -10089.6981039904 0.0012995738 after 914 LBFGS steps Proposed step size: 0.0005808093 New energy: -10089.6981153386 LBFGS step = 0.000580809 Function value and RMS = -10089.6981153386 0.0018743988 after 915 LBFGS steps Proposed step size: 0.0024952554 New energy: -10089.6981227566 LBFGS step = 0.002495255 Function value and RMS = -10089.6981227566 0.0030653056 after 916 LBFGS steps Proposed step size: 0.0013049572 New energy: -10089.6981318947 LBFGS step = 0.001304957 Function value and RMS = -10089.6981318947 0.0017513982 after 917 LBFGS steps Proposed step size: 0.0034747254 New energy: -10089.6981426626 LBFGS step = 0.003474725 Function value and RMS = -10089.6981426626 0.0013828370 after 918 LBFGS steps Proposed step size: 0.0018396082 New energy: -10089.6981487069 LBFGS step = 0.001839608 Function value and RMS = -10089.6981487069 0.0015905403 after 919 LBFGS steps Proposed step size: 0.0061502976 New energy: -10089.6981599228 LBFGS step = 0.006150298 Function value and RMS = -10089.6981599228 0.0041975266 after 920 LBFGS steps Proposed step size: 0.0023958705 New energy: -10089.6981756818 LBFGS step = 0.002395870 Function value and RMS = -10089.6981756818 0.0017670977 after 921 LBFGS steps Proposed step size: 0.0006107378 New energy: -10089.6981821274 LBFGS step = 0.000610738 Function value and RMS = -10089.6981821274 0.0013744094 after 922 LBFGS steps Proposed step size: 0.0004808896 New energy: -10089.6981932484 LBFGS step = 0.000480890 Function value and RMS = -10089.6981932484 0.0016388765 after 923 LBFGS steps Proposed step size: 0.0030126367 New energy: -10089.6982010314 LBFGS step = 0.003012637 Function value and RMS = -10089.6982010314 0.0032451802 after 924 LBFGS steps Proposed step size: 0.0017551488 New energy: -10089.6982116364 LBFGS step = 0.001755149 Function value and RMS = -10089.6982116364 0.0018713272 after 925 LBFGS steps Proposed step size: 0.0036885325 New energy: -10089.6982223708 LBFGS step = 0.003688533 Function value and RMS = -10089.6982223708 0.0013454286 after 926 LBFGS steps Proposed step size: 0.0026516534 New energy: -10089.6982291043 LBFGS step = 0.002651653 Function value and RMS = -10089.6982291043 0.0015661868 after 927 LBFGS steps Proposed step size: 0.0053025255 New energy: -10089.6982383970 LBFGS step = 0.005302525 Function value and RMS = -10089.6982383970 0.0031023285 after 928 LBFGS steps Proposed step size: 0.0015264340 New energy: -10089.6982492656 LBFGS step = 0.001526434 Function value and RMS = -10089.6982492656 0.0015583445 after 929 LBFGS steps Proposed step size: 0.0002682547 New energy: -10089.6982560186 LBFGS step = 0.000268255 Function value and RMS = -10089.6982560186 0.0013440741 after 930 LBFGS steps Proposed step size: 0.0006124176 New energy: -10089.6982640112 LBFGS step = 0.000612418 Function value and RMS = -10089.6982640112 0.0015781401 after 931 LBFGS steps Proposed step size: 0.0026729887 New energy: -10089.6982711451 LBFGS step = 0.002672989 Function value and RMS = -10089.6982711451 0.0033479916 after 932 LBFGS steps Proposed step size: 0.0016766049 New energy: -10089.6982818889 LBFGS step = 0.001676605 Function value and RMS = -10089.6982818889 0.0017342443 after 933 LBFGS steps Proposed step size: 0.0031004797 New energy: -10089.6982912244 LBFGS step = 0.003100480 Function value and RMS = -10089.6982912244 0.0013894255 after 934 LBFGS steps Proposed step size: 0.0027337740 New energy: -10089.6982981302 LBFGS step = 0.002733774 Function value and RMS = -10089.6982981302 0.0014467595 after 935 LBFGS steps Proposed step size: 0.0041119590 New energy: -10089.6983090648 LBFGS step = 0.004111959 Function value and RMS = -10089.6983090648 0.0019689478 after 936 LBFGS steps Proposed step size: 0.0054541157 New energy: -10089.6983158523 LBFGS step = 0.005454116 Function value and RMS = -10089.6983158523 0.0029697014 after 937 LBFGS steps Proposed step size: 0.0012923506 New energy: -10089.6983257579 LBFGS step = 0.001292351 Function value and RMS = -10089.6983257579 0.0013317934 after 938 LBFGS steps Proposed step size: 0.0008080687 New energy: -10089.6983325006 LBFGS step = 0.000808069 Function value and RMS = -10089.6983325006 0.0013815622 after 939 LBFGS steps Proposed step size: 0.0008928724 New energy: -10089.6983407969 LBFGS step = 0.000892872 Function value and RMS = -10089.6983407969 0.0017221635 after 940 LBFGS steps Proposed step size: 0.0043442134 New energy: -10089.6983501399 LBFGS step = 0.004344213 Function value and RMS = -10089.6983501399 0.0040962316 after 941 LBFGS steps Proposed step size: 0.0033141919 New energy: -10089.6983651370 LBFGS step = 0.003314192 Function value and RMS = -10089.6983651370 0.0017438706 after 942 LBFGS steps Proposed step size: 0.0028309848 New energy: -10089.6983734341 LBFGS step = 0.002830985 Function value and RMS = -10089.6983734341 0.0013524434 after 943 LBFGS steps Proposed step size: 0.0039006820 New energy: -10089.6983830780 LBFGS step = 0.003900682 Function value and RMS = -10089.6983830780 0.0017214376 after 944 LBFGS steps Proposed step size: 0.0038529567 New energy: -10089.6983931102 LBFGS step = 0.003852957 Function value and RMS = -10089.6983931102 0.0028514128 after 945 LBFGS steps Proposed step size: 0.0026759047 New energy: -10089.6984048588 LBFGS step = 0.002675905 Function value and RMS = -10089.6984048588 0.0016740791 after 946 LBFGS steps Proposed step size: 0.0003922095 New energy: -10089.6984134577 LBFGS step = 0.000392210 Function value and RMS = -10089.6984134577 0.0012664500 after 947 LBFGS steps Proposed step size: 0.0005088198 New energy: -10089.6984213712 LBFGS step = 0.000508820 Function value and RMS = -10089.6984213712 0.0019582660 after 948 LBFGS steps Proposed step size: 0.0012387644 New energy: -10089.6984293004 LBFGS step = 0.001238764 Function value and RMS = -10089.6984293004 0.0019619036 after 949 LBFGS steps Proposed step size: 0.0023414635 New energy: -10089.6984391548 LBFGS step = 0.002341464 Function value and RMS = -10089.6984391548 0.0017171947 after 950 LBFGS steps Proposed step size: 0.0064211989 New energy: -10089.6984515404 LBFGS step = 0.006421199 Function value and RMS = -10089.6984515404 0.0032681087 after 951 LBFGS steps Proposed step size: 0.0033053734 New energy: -10089.6984630981 LBFGS step = 0.003305373 Function value and RMS = -10089.6984630981 0.0019231141 after 952 LBFGS steps Proposed step size: 0.0001042621 New energy: -10089.6984693520 LBFGS step = 0.000104262 Function value and RMS = -10089.6984693520 0.0015068003 after 953 LBFGS steps Proposed step size: 0.0013156079 New energy: -10089.6984830834 LBFGS step = 0.001315608 Function value and RMS = -10089.6984830834 0.0018488644 after 954 LBFGS steps Proposed step size: 0.0028126476 New energy: -10089.6984893037 LBFGS step = 0.002812648 Function value and RMS = -10089.6984893037 0.0031752504 after 955 LBFGS steps Proposed step size: 0.0005401793 New energy: -10089.6984979315 LBFGS step = 0.000540179 Function value and RMS = -10089.6984979315 0.0017714660 after 956 LBFGS steps Proposed step size: 0.0025906144 New energy: -10089.6985100107 LBFGS step = 0.002590614 Function value and RMS = -10089.6985100107 0.0014874201 after 957 LBFGS steps Proposed step size: 0.0026981357 New energy: -10089.6985181822 LBFGS step = 0.002698136 Function value and RMS = -10089.6985181822 0.0017025967 after 958 LBFGS steps Proposed step size: 0.0046504978 New energy: -10089.6985340528 LBFGS step = 0.004650498 Function value and RMS = -10089.6985340528 0.0024169339 after 959 LBFGS steps Proposed step size: 0.0075924054 New energy: -10089.6985366829 LBFGS step = 0.007592405 Function value and RMS = -10089.6985366829 0.0040837149 after 960 LBFGS steps Proposed step size: 0.0026232273 New energy: -10089.6985513270 LBFGS step = 0.002623227 Function value and RMS = -10089.6985513270 0.0012274944 after 961 LBFGS steps Proposed step size: 0.0005340228 New energy: -10089.6985553401 LBFGS step = 0.000534023 Function value and RMS = -10089.6985553401 0.0011752077 after 962 LBFGS steps Proposed step size: 0.0009075461 New energy: -10089.6985644801 LBFGS step = 0.000907546 Function value and RMS = -10089.6985644801 0.0015714332 after 963 LBFGS steps Proposed step size: 0.0035514214 New energy: -10089.6985742701 LBFGS step = 0.003551421 Function value and RMS = -10089.6985742701 0.0027856827 after 964 LBFGS steps Proposed step size: 0.0043130155 New energy: -10089.6985844746 LBFGS step = 0.004313015 Function value and RMS = -10089.6985844746 0.0016035988 after 965 LBFGS steps Proposed step size: 0.0021324496 New energy: -10089.6985906931 LBFGS step = 0.002132450 Function value and RMS = -10089.6985906931 0.0011547983 after 966 LBFGS steps Proposed step size: 0.0035012011 New energy: -10089.6985988207 LBFGS step = 0.003501201 Function value and RMS = -10089.6985988207 0.0016871438 after 967 LBFGS steps Proposed step size: 0.0018935008 New energy: -10089.6986058317 LBFGS step = 0.001893501 Function value and RMS = -10089.6986058317 0.0020593215 after 968 LBFGS steps Proposed step size: 0.0016929690 New energy: -10089.6986151664 LBFGS step = 0.001692969 Function value and RMS = -10089.6986151664 0.0017135127 after 969 LBFGS steps Proposed step size: 0.0029414478 New energy: -10089.6986199431 LBFGS step = 0.002941448 Function value and RMS = -10089.6986199431 0.0035310944 after 970 LBFGS steps Proposed step size: 0.0006595153 New energy: -10089.6986298654 LBFGS step = 0.000659515 Function value and RMS = -10089.6986298654 0.0013499692 after 971 LBFGS steps Proposed step size: 0.0000910700 New energy: -10089.6986338925 LBFGS step = 0.000091070 Function value and RMS = -10089.6986338925 0.0012510182 after 972 LBFGS steps Proposed step size: 0.0020131432 New energy: -10089.6986435149 LBFGS step = 0.002013143 Function value and RMS = -10089.6986435149 0.0016564325 after 973 LBFGS steps Proposed step size: 0.0036050634 New energy: -10089.6986527462 LBFGS step = 0.003605063 Function value and RMS = -10089.6986527462 0.0026101465 after 974 LBFGS steps Proposed step size: 0.0046569336 New energy: -10089.6986640450 LBFGS step = 0.004656934 Function value and RMS = -10089.6986640450 0.0016653185 after 975 LBFGS steps Proposed step size: 0.0032040796 New energy: -10089.6986741684 LBFGS step = 0.003204080 Function value and RMS = -10089.6986741684 0.0014015525 after 976 LBFGS steps Proposed step size: 0.0042246605 New energy: -10089.6986847473 LBFGS step = 0.004224661 Function value and RMS = -10089.6986847473 0.0025327712 after 977 LBFGS steps Proposed step size: 0.0015159590 New energy: -10089.6986943390 LBFGS step = 0.001515959 Function value and RMS = -10089.6986943390 0.0020466724 after 978 LBFGS steps Proposed step size: 0.0005463585 New energy: -10089.6987036653 LBFGS step = 0.000546359 Function value and RMS = -10089.6987036653 0.0017498450 after 979 LBFGS steps Proposed step size: 0.0026681288 New energy: -10089.6987185683 LBFGS step = 0.002668129 Function value and RMS = -10089.6987185683 0.0023897456 after 980 LBFGS steps Proposed step size: 0.0035607594 New energy: -10089.6987270862 LBFGS step = 0.003560759 Function value and RMS = -10089.6987270862 0.0027488834 after 981 LBFGS steps Proposed step size: 0.0017294483 New energy: -10089.6987348599 LBFGS step = 0.001729448 Function value and RMS = -10089.6987348599 0.0017526962 after 982 LBFGS steps Proposed step size: 0.0049892576 New energy: -10089.6987461857 LBFGS step = 0.004989258 Function value and RMS = -10089.6987461857 0.0014306209 after 983 LBFGS steps Proposed step size: 0.0020842027 New energy: -10089.6987524284 LBFGS step = 0.002084203 Function value and RMS = -10089.6987524284 0.0016364416 after 984 LBFGS steps Proposed step size: 0.0060159057 New energy: -10089.6987635186 LBFGS step = 0.006015906 Function value and RMS = -10089.6987635186 0.0031984811 after 985 LBFGS steps Proposed step size: 0.0009676698 New energy: -10089.6987750391 LBFGS step = 0.000967670 Function value and RMS = -10089.6987750391 0.0018244992 after 986 LBFGS steps Proposed step size: 0.0008733878 New energy: -10089.6987814503 LBFGS step = 0.000873388 Function value and RMS = -10089.6987814503 0.0015388851 after 987 LBFGS steps Proposed step size: 0.0005390106 New energy: -10089.6987933591 LBFGS step = 0.000539011 Function value and RMS = -10089.6987933591 0.0017132656 after 988 LBFGS steps Proposed step size: 0.0043339130 New energy: -10089.6988014914 LBFGS step = 0.004333913 Function value and RMS = -10089.6988014914 0.0032091377 after 989 LBFGS steps Proposed step size: 0.0024174844 New energy: -10089.6988116521 LBFGS step = 0.002417484 Function value and RMS = -10089.6988116521 0.0017784577 after 990 LBFGS steps Proposed step size: 0.0043296345 New energy: -10089.6988212988 LBFGS step = 0.004329634 Function value and RMS = -10089.6988212988 0.0014087614 after 991 LBFGS steps Proposed step size: 0.0031895191 New energy: -10089.6988283554 LBFGS step = 0.003189519 Function value and RMS = -10089.6988283554 0.0016940807 after 992 LBFGS steps Proposed step size: 0.0054015213 New energy: -10089.6988391858 LBFGS step = 0.005401521 Function value and RMS = -10089.6988391858 0.0032941725 after 993 LBFGS steps Proposed step size: 0.0025899665 New energy: -10089.6988510694 LBFGS step = 0.002589966 Function value and RMS = -10089.6988510694 0.0016615924 after 994 LBFGS steps Proposed step size: 0.0004722221 New energy: -10089.6988581214 LBFGS step = 0.000472222 Function value and RMS = -10089.6988581214 0.0013348978 after 995 LBFGS steps Proposed step size: 0.0004447966 New energy: -10089.6988679590 LBFGS step = 0.000444797 Function value and RMS = -10089.6988679590 0.0018032277 after 996 LBFGS steps Proposed step size: 0.0033753707 New energy: -10089.6988766016 LBFGS step = 0.003375371 Function value and RMS = -10089.6988766016 0.0029609166 after 997 LBFGS steps Proposed step size: 0.0029813457 New energy: -10089.6988873761 LBFGS step = 0.002981346 Function value and RMS = -10089.6988873761 0.0019129266 after 998 LBFGS steps Proposed step size: 0.0063744518 New energy: -10089.6989005581 LBFGS step = 0.006374452 Function value and RMS = -10089.6989005581 0.0014480237 after 999 LBFGS steps Proposed step size: 0.0037270097 New energy: -10089.6989079555 LBFGS step = 0.003727010 Function value and RMS = -10089.6989079555 0.0018514416 after 1000 LBFGS steps Proposed step size: 0.0047286312 New energy: -10089.6989193251 LBFGS step = 0.004728631 Function value and RMS = -10089.6989193251 0.0017651364 after 1001 LBFGS steps Proposed step size: 0.0035785287 New energy: -10089.6989292596 LBFGS step = 0.003578529 Function value and RMS = -10089.6989292596 0.0028864789 after 1002 LBFGS steps Proposed step size: 0.0006709043 New energy: -10089.6989403153 LBFGS step = 0.000670904 Function value and RMS = -10089.6989403153 0.0014938629 after 1003 LBFGS steps Proposed step size: 0.0003096865 New energy: -10089.6989484588 LBFGS step = 0.000309686 Function value and RMS = -10089.6989484588 0.0014962246 after 1004 LBFGS steps Proposed step size: 0.0018475096 New energy: -10089.6989581408 LBFGS step = 0.001847510 Function value and RMS = -10089.6989581408 0.0018245059 after 1005 LBFGS steps Proposed step size: 0.0064050992 New energy: -10089.6989633888 LBFGS step = 0.006405099 Function value and RMS = -10089.6989633888 0.0039726265 after 1006 LBFGS steps Proposed step size: 0.0012726505 New energy: -10089.6989759374 LBFGS step = 0.001272651 Function value and RMS = -10089.6989759374 0.0015234440 after 1007 LBFGS steps Proposed step size: 0.0019555534 New energy: -10089.6989823934 LBFGS step = 0.001955553 Function value and RMS = -10089.6989823934 0.0012630030 after 1008 LBFGS steps Proposed step size: 0.0029454965 New energy: -10089.6989904493 LBFGS step = 0.002945497 Function value and RMS = -10089.6989904493 0.0016792245 after 1009 LBFGS steps Proposed step size: 0.0032848075 New energy: -10089.6990023898 LBFGS step = 0.003284807 Function value and RMS = -10089.6990023898 0.0022475157 after 1010 LBFGS steps Proposed step size: 0.0057880225 New energy: -10089.6990125878 LBFGS step = 0.005788023 Function value and RMS = -10089.6990125878 0.0027386414 after 1011 LBFGS steps Proposed step size: 0.0004664480 New energy: -10089.6990233939 LBFGS step = 0.000466448 Function value and RMS = -10089.6990233939 0.0013950327 after 1012 LBFGS steps Proposed step size: 0.0005283666 New energy: -10089.6990325619 LBFGS step = 0.000528367 Function value and RMS = -10089.6990325619 0.0017205387 after 1013 LBFGS steps Proposed step size: 0.0017613018 New energy: -10089.6990419878 LBFGS step = 0.001761302 Function value and RMS = -10089.6990419878 0.0020526318 after 1014 LBFGS steps Proposed step size: 0.0065469347 New energy: -10089.6990467897 LBFGS step = 0.006546935 Function value and RMS = -10089.6990467897 0.0050966036 after 1015 LBFGS steps Proposed step size: 0.0020903953 New energy: -10089.6990652159 LBFGS step = 0.002090395 Function value and RMS = -10089.6990652159 0.0015829294 after 1016 LBFGS steps Proposed step size: 0.0020248447 New energy: -10089.6990714446 LBFGS step = 0.002024845 Function value and RMS = -10089.6990714446 0.0012450889 after 1017 LBFGS steps Proposed step size: 0.0033258135 New energy: -10089.6990793291 LBFGS step = 0.003325813 Function value and RMS = -10089.6990793291 0.0016509017 after 1018 LBFGS steps Proposed step size: 0.0037223372 New energy: -10089.6990911523 LBFGS step = 0.003722337 Function value and RMS = -10089.6990911523 0.0020878746 after 1019 LBFGS steps Proposed step size: 0.0078815978 New energy: -10089.6990970075 LBFGS step = 0.007881598 Function value and RMS = -10089.6990970075 0.0043620009 after 1020 LBFGS steps Proposed step size: 0.0013275112 New energy: -10089.6991141709 LBFGS step = 0.001327511 Function value and RMS = -10089.6991141709 0.0014327537 after 1021 LBFGS steps Proposed step size: 0.0009559972 New energy: -10089.6991203018 LBFGS step = 0.000955997 Function value and RMS = -10089.6991203018 0.0013639298 after 1022 LBFGS steps Proposed step size: 0.0007757064 New energy: -10089.6991292145 LBFGS step = 0.000775706 Function value and RMS = -10089.6991292145 0.0016971768 after 1023 LBFGS steps Proposed step size: 0.0035402279 New energy: -10089.6991394321 LBFGS step = 0.003540228 Function value and RMS = -10089.6991394321 0.0032992000 after 1024 LBFGS steps Proposed step size: 0.0037592962 New energy: -10089.6991523299 LBFGS step = 0.003759296 Function value and RMS = -10089.6991523299 0.0016494447 after 1025 LBFGS steps Proposed step size: 0.0035275444 New energy: -10089.6991613284 LBFGS step = 0.003527544 Function value and RMS = -10089.6991613284 0.0013387206 after 1026 LBFGS steps Proposed step size: 0.0043554848 New energy: -10089.6991710877 LBFGS step = 0.004355485 Function value and RMS = -10089.6991710877 0.0018723693 after 1027 LBFGS steps Proposed step size: 0.0044691719 New energy: -10089.6991791734 LBFGS step = 0.004469172 Function value and RMS = -10089.6991791734 0.0028831342 after 1028 LBFGS steps Proposed step size: 0.0009550807 New energy: -10089.6991891470 LBFGS step = 0.000955081 Function value and RMS = -10089.6991891470 0.0016951382 after 1029 LBFGS steps Proposed step size: 0.0008502296 New energy: -10089.6992008239 LBFGS step = 0.000850230 Function value and RMS = -10089.6992008239 0.0014437492 after 1030 LBFGS steps Proposed step size: 0.0013550326 New energy: -10089.6992077651 LBFGS step = 0.001355033 Function value and RMS = -10089.6992077651 0.0017621588 after 1031 LBFGS steps Proposed step size: 0.0042214950 New energy: -10089.6992186019 LBFGS step = 0.004221495 Function value and RMS = -10089.6992186019 0.0021545087 after 1032 LBFGS steps Proposed step size: 0.0031636131 New energy: -10089.6992277317 LBFGS step = 0.003163613 Function value and RMS = -10089.6992277317 0.0015202340 after 1033 LBFGS steps Proposed step size: 0.0028035700 New energy: -10089.6992353788 LBFGS step = 0.002803570 Function value and RMS = -10089.6992353788 0.0014410683 after 1034 LBFGS steps Proposed step size: 0.0032051167 New energy: -10089.6992434394 LBFGS step = 0.003205117 Function value and RMS = -10089.6992434394 0.0019037515 after 1035 LBFGS steps Proposed step size: 0.0034507809 New energy: -10089.6992524415 LBFGS step = 0.003450781 Function value and RMS = -10089.6992524415 0.0018680521 after 1036 LBFGS steps Proposed step size: 0.0017971629 New energy: -10089.6992609240 LBFGS step = 0.001797163 Function value and RMS = -10089.6992609240 0.0014563192 after 1037 LBFGS steps Proposed step size: 0.0016769692 New energy: -10089.6992696626 LBFGS step = 0.001676969 Function value and RMS = -10089.6992696626 0.0014573661 after 1038 LBFGS steps Proposed step size: 0.0016312159 New energy: -10089.6992763495 LBFGS step = 0.001631216 Function value and RMS = -10089.6992763495 0.0018288623 after 1039 LBFGS steps Proposed step size: 0.0021418017 New energy: -10089.6992849456 LBFGS step = 0.002141802 Function value and RMS = -10089.6992849456 0.0014946721 after 1040 LBFGS steps Proposed step size: 0.0040461154 New energy: -10089.6992951911 LBFGS step = 0.004046115 Function value and RMS = -10089.6992951911 0.0018015962 after 1041 LBFGS steps Proposed step size: 0.0034736817 New energy: -10089.6993024284 LBFGS step = 0.003473682 Function value and RMS = -10089.6993024284 0.0021473435 after 1042 LBFGS steps Proposed step size: 0.0011530428 New energy: -10089.6993097709 LBFGS step = 0.001153043 Function value and RMS = -10089.6993097709 0.0014529842 after 1043 LBFGS steps Proposed step size: 0.0021051278 New energy: -10089.6993193170 LBFGS step = 0.002105128 Function value and RMS = -10089.6993193170 0.0013273814 after 1044 LBFGS steps Proposed step size: 0.0023208596 New energy: -10089.6993258251 LBFGS step = 0.002320860 Function value and RMS = -10089.6993258251 0.0021720305 after 1045 LBFGS steps Proposed step size: 0.0025339801 New energy: -10089.6993344463 LBFGS step = 0.002533980 Function value and RMS = -10089.6993344463 0.0014830079 after 1046 LBFGS steps Proposed step size: 0.0033519377 New energy: -10089.6993442522 LBFGS step = 0.003351938 Function value and RMS = -10089.6993442522 0.0014252577 after 1047 LBFGS steps Proposed step size: 0.0040768992 New energy: -10089.6993512167 LBFGS step = 0.004076899 Function value and RMS = -10089.6993512167 0.0025678144 after 1048 LBFGS steps Proposed step size: 0.0012858541 New energy: -10089.6993593266 LBFGS step = 0.001285854 Function value and RMS = -10089.6993593266 0.0015136004 after 1049 LBFGS steps Proposed step size: 0.0017599865 New energy: -10089.6993679712 LBFGS step = 0.001759986 Function value and RMS = -10089.6993679712 0.0014365636 after 1050 LBFGS steps Proposed step size: 0.0024505348 New energy: -10089.6993767964 LBFGS step = 0.002450535 Function value and RMS = -10089.6993767964 0.0017444968 after 1051 LBFGS steps Proposed step size: 0.0051524721 New energy: -10089.6993819084 LBFGS step = 0.005152472 Function value and RMS = -10089.6993819084 0.0036093165 after 1052 LBFGS steps Proposed step size: 0.0007705023 New energy: -10089.6993925981 LBFGS step = 0.000770502 Function value and RMS = -10089.6993925981 0.0014015180 after 1053 LBFGS steps Proposed step size: 0.0007509916 New energy: -10089.6993978778 LBFGS step = 0.000750992 Function value and RMS = -10089.6993978778 0.0011855810 after 1054 LBFGS steps Proposed step size: 0.0017867333 New energy: -10089.6994047426 LBFGS step = 0.001786733 Function value and RMS = -10089.6994047426 0.0015008128 after 1055 LBFGS steps Proposed step size: 0.0030693726 New energy: -10089.6994144684 LBFGS step = 0.003069373 Function value and RMS = -10089.6994144684 0.0018210436 after 1056 LBFGS steps Proposed step size: 0.0061914943 New energy: -10089.6994157936 LBFGS step = 0.006191494 Function value and RMS = -10089.6994157936 0.0040592119 after 1057 LBFGS steps Proposed step size: 0.0009783752 New energy: -10089.6994292717 LBFGS step = 0.000978375 Function value and RMS = -10089.6994292717 0.0011832888 after 1058 LBFGS steps Proposed step size: 0.0001152408 New energy: -10089.6994333314 LBFGS step = 0.000115241 Function value and RMS = -10089.6994333314 0.0011168210 after 1059 LBFGS steps Proposed step size: 0.0011308778 New energy: -10089.6994406022 LBFGS step = 0.001130878 Function value and RMS = -10089.6994406022 0.0015200652 after 1060 LBFGS steps Proposed step size: 0.0025103659 New energy: -10089.6994494563 LBFGS step = 0.002510366 Function value and RMS = -10089.6994494563 0.0023844807 after 1061 LBFGS steps Proposed step size: 0.0039586665 New energy: -10089.6994586503 LBFGS step = 0.003958666 Function value and RMS = -10089.6994586503 0.0016291570 after 1062 LBFGS steps Proposed step size: 0.0012895496 New energy: -10089.6994649665 LBFGS step = 0.001289550 Function value and RMS = -10089.6994649665 0.0011069096 after 1063 LBFGS steps Proposed step size: 0.0021459572 New energy: -10089.6994726490 LBFGS step = 0.002145957 Function value and RMS = -10089.6994726490 0.0016127205 after 1064 LBFGS steps Proposed step size: 0.0016147539 New energy: -10089.6994783841 LBFGS step = 0.001614754 Function value and RMS = -10089.6994783841 0.0019342867 after 1065 LBFGS steps Proposed step size: 0.0015698917 New energy: -10089.6994860126 LBFGS step = 0.001569892 Function value and RMS = -10089.6994860126 0.0015660890 after 1066 LBFGS steps Proposed step size: 0.0036415292 New energy: -10089.6994937779 LBFGS step = 0.003641529 Function value and RMS = -10089.6994937779 0.0032812226 after 1067 LBFGS steps Proposed step size: 0.0011716826 New energy: -10089.6995032066 LBFGS step = 0.001171683 Function value and RMS = -10089.6995032066 0.0014582166 after 1068 LBFGS steps Proposed step size: 0.0002039805 New energy: -10089.6995074740 LBFGS step = 0.000203981 Function value and RMS = -10089.6995074740 0.0012811514 after 1069 LBFGS steps Proposed step size: 0.0027357758 New energy: -10089.6995188603 LBFGS step = 0.002735776 Function value and RMS = -10089.6995188603 0.0016293425 after 1070 LBFGS steps Proposed step size: 0.0039732777 New energy: -10089.6995158372 LBFGS step = 0.003973278 Function value and RMS = -10089.6995158372 0.0042426842 after 1071 LBFGS steps Proposed step size: 0.0007379832 New energy: -10089.6995270448 LBFGS step = 0.000737983 Function value and RMS = -10089.6995270448 0.0012524037 after 1072 LBFGS steps Proposed step size: 0.0005570778 New energy: -10089.6995300082 LBFGS step = 0.000557078 Function value and RMS = -10089.6995300082 0.0009214593 after 1073 LBFGS steps Proposed step size: 0.0022386568 New energy: -10089.6995371329 LBFGS step = 0.002238657 Function value and RMS = -10089.6995371329 0.0012528156 after 1074 LBFGS steps Proposed step size: 0.0019496217 New energy: -10089.6995434836 LBFGS step = 0.001949622 Function value and RMS = -10089.6995434836 0.0013715479 after 1075 LBFGS steps Proposed step size: 0.0061295866 New energy: -10089.6995365098 LBFGS step = 0.006129587 Function value and RMS = -10089.6995365098 0.0056989660 after 1076 LBFGS steps Proposed step size: 0.0013006650 New energy: -10089.6995568546 LBFGS step = 0.001300665 Function value and RMS = -10089.6995568546 0.0012013441 after 1077 LBFGS steps Proposed step size: 0.0001403834 New energy: -10089.6995600602 LBFGS step = 0.000140383 Function value and RMS = -10089.6995600602 0.0009126085 after 1078 LBFGS steps Proposed step size: 0.0012295766 New energy: -10089.6995668393 LBFGS step = 0.001229577 Function value and RMS = -10089.6995668393 0.0011856522 after 1079 LBFGS steps Proposed step size: 0.0020465839 New energy: -10089.6995739322 LBFGS step = 0.002046584 Function value and RMS = -10089.6995739322 0.0016033777 after 1080 LBFGS steps Proposed step size: 0.0051447212 New energy: -10089.6995800165 LBFGS step = 0.005144721 Function value and RMS = -10089.6995800165 0.0023058489 after 1081 LBFGS steps Proposed step size: 0.0003084551 New energy: -10089.6995869698 LBFGS step = 0.000308455 Function value and RMS = -10089.6995869698 0.0010027551 after 1082 LBFGS steps Proposed step size: 0.0003663871 New energy: -10089.6995906364 LBFGS step = 0.000366387 Function value and RMS = -10089.6995906364 0.0011093352 after 1083 LBFGS steps Proposed step size: 0.0012639289 New energy: -10089.6995958844 LBFGS step = 0.001263929 Function value and RMS = -10089.6995958844 0.0014598076 after 1084 LBFGS steps Proposed step size: 0.0033095020 New energy: -10089.6996004367 LBFGS step = 0.003309502 Function value and RMS = -10089.6996004367 0.0030409621 after 1085 LBFGS steps Proposed step size: 0.0009354808 New energy: -10089.6996085122 LBFGS step = 0.000935481 Function value and RMS = -10089.6996085122 0.0011911597 after 1086 LBFGS steps Proposed step size: 0.0011860502 New energy: -10089.6996130841 LBFGS step = 0.001186050 Function value and RMS = -10089.6996130841 0.0011051250 after 1087 LBFGS steps Proposed step size: 0.0017523950 New energy: -10089.6996182259 LBFGS step = 0.001752395 Function value and RMS = -10089.6996182259 0.0013623580 after 1088 LBFGS steps Proposed step size: 0.0036906968 New energy: -10089.6996284155 LBFGS step = 0.003690697 Function value and RMS = -10089.6996284155 0.0019189806 after 1089 LBFGS steps Proposed step size: 0.0060519326 New energy: -10089.6996316388 LBFGS step = 0.006051933 Function value and RMS = -10089.6996316388 0.0034971534 after 1090 LBFGS steps Proposed step size: 0.0008675366 New energy: -10089.6996429106 LBFGS step = 0.000867537 Function value and RMS = -10089.6996429106 0.0011222116 after 1091 LBFGS steps Proposed step size: 0.0002233149 New energy: -10089.6996467989 LBFGS step = 0.000223315 Function value and RMS = -10089.6996467989 0.0010707083 after 1092 LBFGS steps Proposed step size: 0.0009889169 New energy: -10089.6996527547 LBFGS step = 0.000988917 Function value and RMS = -10089.6996527547 0.0013723265 after 1093 LBFGS steps Proposed step size: 0.0028950621 New energy: -10089.6996609671 LBFGS step = 0.002895062 Function value and RMS = -10089.6996609671 0.0024367367 after 1094 LBFGS steps Proposed step size: 0.0038242467 New energy: -10089.6996699441 LBFGS step = 0.003824247 Function value and RMS = -10089.6996699441 0.0015215144 after 1095 LBFGS steps Proposed step size: 0.0022790150 New energy: -10089.6996763842 LBFGS step = 0.002279015 Function value and RMS = -10089.6996763842 0.0011839049 after 1096 LBFGS steps Proposed step size: 0.0036806037 New energy: -10089.6996845128 LBFGS step = 0.003680604 Function value and RMS = -10089.6996845128 0.0018159469 after 1097 LBFGS steps Proposed step size: 0.0018447567 New energy: -10089.6996907722 LBFGS step = 0.001844757 Function value and RMS = -10089.6996907722 0.0018178422 after 1098 LBFGS steps Proposed step size: 0.0013973303 New energy: -10089.6996978577 LBFGS step = 0.001397330 Function value and RMS = -10089.6996978577 0.0015098652 after 1099 LBFGS steps Proposed step size: 0.0027693324 New energy: -10089.6997050727 LBFGS step = 0.002769332 Function value and RMS = -10089.6997050727 0.0025453577 after 1100 LBFGS steps Proposed step size: 0.0009922563 New energy: -10089.6997116935 LBFGS step = 0.000992256 Function value and RMS = -10089.6997116935 0.0014516345 after 1101 LBFGS steps Proposed step size: 0.0005827580 New energy: -10089.6997159943 LBFGS step = 0.000582758 Function value and RMS = -10089.6997159943 0.0013367863 after 1102 LBFGS steps Proposed step size: 0.0031966833 New energy: -10089.6997260898 LBFGS step = 0.003196683 Function value and RMS = -10089.6997260898 0.0014915647 after 1103 LBFGS steps Proposed step size: 0.0032613214 New energy: -10089.6997260721 LBFGS step = 0.003261321 Function value and RMS = -10089.6997260721 0.0035324288 after 1104 LBFGS steps Proposed step size: 0.0001001706 New energy: -10089.6997338766 LBFGS step = 0.000100171 Function value and RMS = -10089.6997338766 0.0013278567 after 1105 LBFGS steps Proposed step size: 0.0006234094 New energy: -10089.6997375712 LBFGS step = 0.000623409 Function value and RMS = -10089.6997375712 0.0009109574 after 1106 LBFGS steps Proposed step size: 0.0017831848 New energy: -10089.6997436648 LBFGS step = 0.001783185 Function value and RMS = -10089.6997436648 0.0013063312 after 1107 LBFGS steps Proposed step size: 0.0018452162 New energy: -10089.6997496989 LBFGS step = 0.001845216 Function value and RMS = -10089.6997496989 0.0013411385 after 1108 LBFGS steps Proposed step size: 0.0048664770 New energy: -10089.6997526810 LBFGS step = 0.004866477 Function value and RMS = -10089.6997526810 0.0043223924 after 1109 LBFGS steps Proposed step size: 0.0006483341 New energy: -10089.6997648738 LBFGS step = 0.000648334 Function value and RMS = -10089.6997648738 0.0011670443 after 1110 LBFGS steps Proposed step size: 0.0000908253 New energy: -10089.6997682014 LBFGS step = 0.000090825 Function value and RMS = -10089.6997682014 0.0008076039 after 1111 LBFGS steps Proposed step size: 0.0008395774 New energy: -10089.6997723384 LBFGS step = 0.000839577 Function value and RMS = -10089.6997723384 0.0010158205 after 1112 LBFGS steps Proposed step size: 0.0017572469 New energy: -10089.6997779896 LBFGS step = 0.001757247 Function value and RMS = -10089.6997779896 0.0016000315 after 1113 LBFGS steps Proposed step size: 0.0033704836 New energy: -10089.6997848572 LBFGS step = 0.003370484 Function value and RMS = -10089.6997848572 0.0017879419 after 1114 LBFGS steps Proposed step size: 0.0013323180 New energy: -10089.6997904871 LBFGS step = 0.001332318 Function value and RMS = -10089.6997904871 0.0010033146 after 1115 LBFGS steps Proposed step size: 0.0015640972 New energy: -10089.6997954212 LBFGS step = 0.001564097 Function value and RMS = -10089.6997954212 0.0011410429 after 1116 LBFGS steps Proposed step size: 0.0014066188 New energy: -10089.6997995451 LBFGS step = 0.001406619 Function value and RMS = -10089.6997995451 0.0014801557 after 1117 LBFGS steps Proposed step size: 0.0027843452 New energy: -10089.6998063410 LBFGS step = 0.002784345 Function value and RMS = -10089.6998063410 0.0013383799 after 1118 LBFGS steps Proposed step size: 0.0019743075 New energy: -10089.6998116123 LBFGS step = 0.001974307 Function value and RMS = -10089.6998116123 0.0012781611 after 1119 LBFGS steps Proposed step size: 0.0010701154 New energy: -10089.6998167252 LBFGS step = 0.001070115 Function value and RMS = -10089.6998167252 0.0012302447 after 1120 LBFGS steps Proposed step size: 0.0007417751 New energy: -10089.6998211481 LBFGS step = 0.000741775 Function value and RMS = -10089.6998211481 0.0012753894 after 1121 LBFGS steps Proposed step size: 0.0017193920 New energy: -10089.6998274382 LBFGS step = 0.001719392 Function value and RMS = -10089.6998274382 0.0014022343 after 1122 LBFGS steps Proposed step size: 0.0029869831 New energy: -10089.6998326257 LBFGS step = 0.002986983 Function value and RMS = -10089.6998326257 0.0016120034 after 1123 LBFGS steps Proposed step size: 0.0010401873 New energy: -10089.6998369340 LBFGS step = 0.001040187 Function value and RMS = -10089.6998369340 0.0010564674 after 1124 LBFGS steps Proposed step size: 0.0015987920 New energy: -10089.6998418495 LBFGS step = 0.001598792 Function value and RMS = -10089.6998418495 0.0010948990 after 1125 LBFGS steps Proposed step size: 0.0016351197 New energy: -10089.6998464037 LBFGS step = 0.001635120 Function value and RMS = -10089.6998464037 0.0013213332 after 1126 LBFGS steps Proposed step size: 0.0029902598 New energy: -10089.6998516507 LBFGS step = 0.002990260 Function value and RMS = -10089.6998516507 0.0018845804 after 1127 LBFGS steps Proposed step size: 0.0009535228 New energy: -10089.6998564331 LBFGS step = 0.000953523 Function value and RMS = -10089.6998564331 0.0011516638 after 1128 LBFGS steps Proposed step size: 0.0002198387 New energy: -10089.6998595195 LBFGS step = 0.000219839 Function value and RMS = -10089.6998595195 0.0010376802 after 1129 LBFGS steps Proposed step size: 0.0012032957 New energy: -10089.6998650357 LBFGS step = 0.001203296 Function value and RMS = -10089.6998650357 0.0012234283 after 1130 LBFGS steps Proposed step size: 0.0027184209 New energy: -10089.6998675568 LBFGS step = 0.002718421 Function value and RMS = -10089.6998675568 0.0029161247 after 1131 LBFGS steps Proposed step size: 0.0009549210 New energy: -10089.6998742949 LBFGS step = 0.000954921 Function value and RMS = -10089.6998742949 0.0012416919 after 1132 LBFGS steps Proposed step size: 0.0014868977 New energy: -10089.6998785809 LBFGS step = 0.001486898 Function value and RMS = -10089.6998785809 0.0009213610 after 1133 LBFGS steps Proposed step size: 0.0019324743 New energy: -10089.6998828333 LBFGS step = 0.001932474 Function value and RMS = -10089.6998828333 0.0011935957 after 1134 LBFGS steps Proposed step size: 0.0025758016 New energy: -10089.6998896934 LBFGS step = 0.002575802 Function value and RMS = -10089.6998896934 0.0014625024 after 1135 LBFGS steps Proposed step size: 0.0054817006 New energy: -10089.6998885376 LBFGS step = 0.005481701 Function value and RMS = -10089.6998885376 0.0038415342 after 1136 LBFGS steps Proposed step size: 0.0016022884 New energy: -10089.6998998215 LBFGS step = 0.001602288 Function value and RMS = -10089.6998998215 0.0009482072 after 1137 LBFGS steps Proposed step size: 0.0003460223 New energy: -10089.6999021797 LBFGS step = 0.000346022 Function value and RMS = -10089.6999021797 0.0008599054 after 1138 LBFGS steps Proposed step size: 0.0007114591 New energy: -10089.6999072488 LBFGS step = 0.000711459 Function value and RMS = -10089.6999072488 0.0011701847 after 1139 LBFGS steps Proposed step size: 0.0022577608 New energy: -10089.6999129513 LBFGS step = 0.002257761 Function value and RMS = -10089.6999129513 0.0020475735 after 1140 LBFGS steps Proposed step size: 0.0033745608 New energy: -10089.6999198720 LBFGS step = 0.003374561 Function value and RMS = -10089.6999198720 0.0012483219 after 1141 LBFGS steps Proposed step size: 0.0024222156 New energy: -10089.6999251666 LBFGS step = 0.002422216 Function value and RMS = -10089.6999251666 0.0009709351 after 1142 LBFGS steps Proposed step size: 0.0036305407 New energy: -10089.6999308718 LBFGS step = 0.003630541 Function value and RMS = -10089.6999308718 0.0018560804 after 1143 LBFGS steps Proposed step size: 0.0015160268 New energy: -10089.6999355657 LBFGS step = 0.001516027 Function value and RMS = -10089.6999355657 0.0014669396 after 1144 LBFGS steps Proposed step size: 0.0001969173 New energy: -10089.6999396747 LBFGS step = 0.000196917 Function value and RMS = -10089.6999396747 0.0011982405 after 1145 LBFGS steps Proposed step size: 0.0011982334 New energy: -10089.6999471914 LBFGS step = 0.001198233 Function value and RMS = -10089.6999471914 0.0017260349 after 1146 LBFGS steps Proposed step size: 0.0015511123 New energy: -10089.6999501707 LBFGS step = 0.001551112 Function value and RMS = -10089.6999501707 0.0020573443 after 1147 LBFGS steps Proposed step size: 0.0003935199 New energy: -10089.6999536185 LBFGS step = 0.000393520 Function value and RMS = -10089.6999536185 0.0011670873 after 1148 LBFGS steps Proposed step size: 0.0018433207 New energy: -10089.6999587836 LBFGS step = 0.001843321 Function value and RMS = -10089.6999587836 0.0009279337 after 1149 LBFGS steps Proposed step size: 0.0017989509 New energy: -10089.6999624539 LBFGS step = 0.001798951 Function value and RMS = -10089.6999624539 0.0011600214 after 1150 LBFGS steps Proposed step size: 0.0028061700 New energy: -10089.6999703562 LBFGS step = 0.002806170 Function value and RMS = -10089.6999703562 0.0015610519 after 1151 LBFGS steps Proposed step size: 0.0050032144 New energy: -10089.6999666067 LBFGS step = 0.005003214 Function value and RMS = -10089.6999666067 0.0043035053 after 1152 LBFGS steps Proposed step size: 0.0017284817 New energy: -10089.6999805328 LBFGS step = 0.001728482 Function value and RMS = -10089.6999805328 0.0009426657 after 1153 LBFGS steps Proposed step size: 0.0004765987 New energy: -10089.6999825733 LBFGS step = 0.000476599 Function value and RMS = -10089.6999825733 0.0008356930 after 1154 LBFGS steps Proposed step size: 0.0003640724 New energy: -10089.6999879349 LBFGS step = 0.000364072 Function value and RMS = -10089.6999879349 0.0011867477 after 1155 LBFGS steps Proposed step size: 0.0018545826 New energy: -10089.6999915913 LBFGS step = 0.001854583 Function value and RMS = -10089.6999915913 0.0027054899 after 1156 LBFGS steps Proposed step size: 0.0012693860 New energy: -10089.6999978991 LBFGS step = 0.001269386 Function value and RMS = -10089.6999978991 0.0012139012 after 1157 LBFGS steps Proposed step size: 0.0021783890 New energy: -10089.7000023313 LBFGS step = 0.002178389 Function value and RMS = -10089.7000023313 0.0009686391 after 1158 LBFGS steps Proposed step size: 0.0022146261 New energy: -10089.7000062913 LBFGS step = 0.002214626 Function value and RMS = -10089.7000062913 0.0011212432 after 1159 LBFGS steps Proposed step size: 0.0029224769 New energy: -10089.7000122899 LBFGS step = 0.002922477 Function value and RMS = -10089.7000122899 0.0020992991 after 1160 LBFGS steps Proposed step size: 0.0038507396 New energy: -10089.7000188753 LBFGS step = 0.003850740 Function value and RMS = -10089.7000188753 0.0014053373 after 1161 LBFGS steps Proposed step size: 0.0002737923 New energy: -10089.7000233699 LBFGS step = 0.000273792 Function value and RMS = -10089.7000233699 0.0009778647 after 1162 LBFGS steps Proposed step size: 0.0003492673 New energy: -10089.7000288833 LBFGS step = 0.000349267 Function value and RMS = -10089.7000288833 0.0012472263 after 1163 LBFGS steps Proposed step size: 0.0013423361 New energy: -10089.7000325555 LBFGS step = 0.001342336 Function value and RMS = -10089.7000325555 0.0016533046 after 1164 LBFGS steps Proposed step size: 0.0017169060 New energy: -10089.7000368554 LBFGS step = 0.001716906 Function value and RMS = -10089.7000368554 0.0012786372 after 1165 LBFGS steps Proposed step size: 0.0038878041 New energy: -10089.7000438673 LBFGS step = 0.003887804 Function value and RMS = -10089.7000438673 0.0015818552 after 1166 LBFGS steps Proposed step size: 0.0017112032 New energy: -10089.7000477165 LBFGS step = 0.001711203 Function value and RMS = -10089.7000477165 0.0013389947 after 1167 LBFGS steps Proposed step size: 0.0010475413 New energy: -10089.7000518050 LBFGS step = 0.001047541 Function value and RMS = -10089.7000518050 0.0012460740 after 1168 LBFGS steps Proposed step size: 0.0029174464 New energy: -10089.7000589268 LBFGS step = 0.002917446 Function value and RMS = -10089.7000589268 0.0018596880 after 1169 LBFGS steps Proposed step size: 0.0016279404 New energy: -10089.7000622917 LBFGS step = 0.001627940 Function value and RMS = -10089.7000622917 0.0020782767 after 1170 LBFGS steps Proposed step size: 0.0002450635 New energy: -10089.7000657842 LBFGS step = 0.000245063 Function value and RMS = -10089.7000657842 0.0011334299 after 1171 LBFGS steps Proposed step size: 0.0006139655 New energy: -10089.7000699928 LBFGS step = 0.000613965 Function value and RMS = -10089.7000699928 0.0008634107 after 1172 LBFGS steps Proposed step size: 0.0015623907 New energy: -10089.7000736920 LBFGS step = 0.001562391 Function value and RMS = -10089.7000736920 0.0011187873 after 1173 LBFGS steps Proposed step size: 0.0028577023 New energy: -10089.7000796050 LBFGS step = 0.002857702 Function value and RMS = -10089.7000796050 0.0016411238 after 1174 LBFGS steps Proposed step size: 0.0050764708 New energy: -10089.7000847282 LBFGS step = 0.005076471 Function value and RMS = -10089.7000847282 0.0017458476 after 1175 LBFGS steps Proposed step size: 0.0001576506 New energy: -10089.7000894127 LBFGS step = 0.000157651 Function value and RMS = -10089.7000894127 0.0008732633 after 1176 LBFGS steps Proposed step size: 0.0001718439 New energy: -10089.7000931613 LBFGS step = 0.000171844 Function value and RMS = -10089.7000931613 0.0010561750 after 1177 LBFGS steps Proposed step size: 0.0011138784 New energy: -10089.7000970477 LBFGS step = 0.001113878 Function value and RMS = -10089.7000970477 0.0012930377 after 1178 LBFGS steps Proposed step size: 0.0030466080 New energy: -10089.7001020955 LBFGS step = 0.003046608 Function value and RMS = -10089.7001020955 0.0021851569 after 1179 LBFGS steps Proposed step size: 0.0016867564 New energy: -10089.7001078418 LBFGS step = 0.001686756 Function value and RMS = -10089.7001078418 0.0009512466 after 1180 LBFGS steps Proposed step size: 0.0013115327 New energy: -10089.7001108648 LBFGS step = 0.001311533 Function value and RMS = -10089.7001108648 0.0009678691 after 1181 LBFGS steps Proposed step size: 0.0016677349 New energy: -10089.7001147065 LBFGS step = 0.001667735 Function value and RMS = -10089.7001147065 0.0011837091 after 1182 LBFGS steps Proposed step size: 0.0040492927 New energy: -10089.7001173422 LBFGS step = 0.004049293 Function value and RMS = -10089.7001173422 0.0024999043 after 1183 LBFGS steps Proposed step size: 0.0002384800 New energy: -10089.7001226433 LBFGS step = 0.000238480 Function value and RMS = -10089.7001226433 0.0009886196 after 1184 LBFGS steps Proposed step size: 0.0001573663 New energy: -10089.7001254894 LBFGS step = 0.000157366 Function value and RMS = -10089.7001254894 0.0008578691 after 1185 LBFGS steps Proposed step size: 0.0006612638 New energy: -10089.7001285376 LBFGS step = 0.000661264 Function value and RMS = -10089.7001285376 0.0010440205 after 1186 LBFGS steps Proposed step size: 0.0019452562 New energy: -10089.7001342764 LBFGS step = 0.001945256 Function value and RMS = -10089.7001342764 0.0013881403 after 1187 LBFGS steps Proposed step size: 0.0047530189 New energy: -10089.7001351453 LBFGS step = 0.004753019 Function value and RMS = -10089.7001351453 0.0031825706 after 1188 LBFGS steps Proposed step size: 0.0002723029 New energy: -10089.7001434416 LBFGS step = 0.000272303 Function value and RMS = -10089.7001434416 0.0009558425 after 1189 LBFGS steps Proposed step size: 0.0004304658 New energy: -10089.7001458928 LBFGS step = 0.000430466 Function value and RMS = -10089.7001458928 0.0008633702 after 1190 LBFGS steps Proposed step size: 0.0014691301 New energy: -10089.7001502747 LBFGS step = 0.001469130 Function value and RMS = -10089.7001502747 0.0011376774 after 1191 LBFGS steps Proposed step size: 0.0025919877 New energy: -10089.7001560293 LBFGS step = 0.002591988 Function value and RMS = -10089.7001560293 0.0017719168 after 1192 LBFGS steps Proposed step size: 0.0038050048 New energy: -10089.7001615008 LBFGS step = 0.003805005 Function value and RMS = -10089.7001615008 0.0015536279 after 1193 LBFGS steps Proposed step size: 0.0004977695 New energy: -10089.7001657747 LBFGS step = 0.000497769 Function value and RMS = -10089.7001657747 0.0009165173 after 1194 LBFGS steps Proposed step size: 0.0009203950 New energy: -10089.7001706269 LBFGS step = 0.000920395 Function value and RMS = -10089.7001706269 0.0011663652 after 1195 LBFGS steps Proposed step size: 0.0014651097 New energy: -10089.7001743149 LBFGS step = 0.001465110 Function value and RMS = -10089.7001743149 0.0014668060 after 1196 LBFGS steps Proposed step size: 0.0030020284 New energy: -10089.7001805892 LBFGS step = 0.003002028 Function value and RMS = -10089.7001805892 0.0011939993 after 1197 LBFGS steps Proposed step size: 0.0031168653 New energy: -10089.7001852319 LBFGS step = 0.003116865 Function value and RMS = -10089.7001852319 0.0019800864 after 1198 LBFGS steps Proposed step size: 0.0018502167 New energy: -10089.7001906298 LBFGS step = 0.001850217 Function value and RMS = -10089.7001906298 0.0011401332 after 1199 LBFGS steps Proposed step size: 0.0010163741 New energy: -10089.7001949158 LBFGS step = 0.001016374 Function value and RMS = -10089.7001949158 0.0010876531 after 1200 LBFGS steps Proposed step size: 0.0016382461 New energy: -10089.7001998480 LBFGS step = 0.001638246 Function value and RMS = -10089.7001998480 0.0013307824 after 1201 LBFGS steps Proposed step size: 0.0030158694 New energy: -10089.7002024530 LBFGS step = 0.003015869 Function value and RMS = -10089.7002024530 0.0021216315 after 1202 LBFGS steps Proposed step size: 0.0001187441 New energy: -10089.7002065899 LBFGS step = 0.000118744 Function value and RMS = -10089.7002065899 0.0008994127 after 1203 LBFGS steps Proposed step size: 0.0004251717 New energy: -10089.7002092218 LBFGS step = 0.000425172 Function value and RMS = -10089.7002092218 0.0008317117 after 1204 LBFGS steps Proposed step size: 0.0011966437 New energy: -10089.7002124144 LBFGS step = 0.001196644 Function value and RMS = -10089.7002124144 0.0010749976 after 1205 LBFGS steps Proposed step size: 0.0024569328 New energy: -10089.7002166891 LBFGS step = 0.002456933 Function value and RMS = -10089.7002166891 0.0019417400 after 1206 LBFGS steps Proposed step size: 0.0026326692 New energy: -10089.7002218105 LBFGS step = 0.002632669 Function value and RMS = -10089.7002218105 0.0010997177 after 1207 LBFGS steps Proposed step size: 0.0013948374 New energy: -10089.7002257099 LBFGS step = 0.001394837 Function value and RMS = -10089.7002257099 0.0009003488 after 1208 LBFGS steps Proposed step size: 0.0022160203 New energy: -10089.7002309486 LBFGS step = 0.002216020 Function value and RMS = -10089.7002309486 0.0014340509 after 1209 LBFGS steps Proposed step size: 0.0024255961 New energy: -10089.7002347596 LBFGS step = 0.002425596 Function value and RMS = -10089.7002347596 0.0019567581 after 1210 LBFGS steps Proposed step size: 0.0006929245 New energy: -10089.7002391480 LBFGS step = 0.000692925 Function value and RMS = -10089.7002391480 0.0012354896 after 1211 LBFGS steps Proposed step size: 0.0019071771 New energy: -10089.7002454884 LBFGS step = 0.001907177 Function value and RMS = -10089.7002454884 0.0010233260 after 1212 LBFGS steps Proposed step size: 0.0013945014 New energy: -10089.7002487164 LBFGS step = 0.001394501 Function value and RMS = -10089.7002487164 0.0012170724 after 1213 LBFGS steps Proposed step size: 0.0042686158 New energy: -10089.7002555029 LBFGS step = 0.004268616 Function value and RMS = -10089.7002555029 0.0015119361 after 1214 LBFGS steps Proposed step size: 0.0024354213 New energy: -10089.7002605991 LBFGS step = 0.002435421 Function value and RMS = -10089.7002605991 0.0017166455 after 1215 LBFGS steps Proposed step size: 0.0007397786 New energy: -10089.7002650779 LBFGS step = 0.000739779 Function value and RMS = -10089.7002650779 0.0012079334 after 1216 LBFGS steps Proposed step size: 0.0011999452 New energy: -10089.7002706630 LBFGS step = 0.001199945 Function value and RMS = -10089.7002706630 0.0011174251 after 1217 LBFGS steps Proposed step size: 0.0018194682 New energy: -10089.7002751334 LBFGS step = 0.001819468 Function value and RMS = -10089.7002751334 0.0013171736 after 1218 LBFGS steps Proposed step size: 0.0033571219 New energy: -10089.7002808806 LBFGS step = 0.003357122 Function value and RMS = -10089.7002808806 0.0013557081 after 1219 LBFGS steps Proposed step size: 0.0023063318 New energy: -10089.7002854263 LBFGS step = 0.002306332 Function value and RMS = -10089.7002854263 0.0014506619 after 1220 LBFGS steps Proposed step size: 0.0009419680 New energy: -10089.7002892522 LBFGS step = 0.000941968 Function value and RMS = -10089.7002892522 0.0010880579 after 1221 LBFGS steps Proposed step size: 0.0016158391 New energy: -10089.7002945822 LBFGS step = 0.001615839 Function value and RMS = -10089.7002945822 0.0011099448 after 1222 LBFGS steps Proposed step size: 0.0019528389 New energy: -10089.7002992509 LBFGS step = 0.001952839 Function value and RMS = -10089.7002992509 0.0014666770 after 1223 LBFGS steps Proposed step size: 0.0022723715 New energy: -10089.7003043406 LBFGS step = 0.002272371 Function value and RMS = -10089.7003043406 0.0011961686 after 1224 LBFGS steps Proposed step size: 0.0026958918 New energy: -10089.7003087513 LBFGS step = 0.002695892 Function value and RMS = -10089.7003087513 0.0014569558 after 1225 LBFGS steps Proposed step size: 0.0008920572 New energy: -10089.7003124850 LBFGS step = 0.000892057 Function value and RMS = -10089.7003124850 0.0010502230 after 1226 LBFGS steps Proposed step size: 0.0010549830 New energy: -10089.7003166592 LBFGS step = 0.001054983 Function value and RMS = -10089.7003166592 0.0010395104 after 1227 LBFGS steps Proposed step size: 0.0020273628 New energy: -10089.7003212320 LBFGS step = 0.002027363 Function value and RMS = -10089.7003212320 0.0015533691 after 1228 LBFGS steps Proposed step size: 0.0021098728 New energy: -10089.7003259473 LBFGS step = 0.002109873 Function value and RMS = -10089.7003259473 0.0011530183 after 1229 LBFGS steps Proposed step size: 0.0017991356 New energy: -10089.7003300246 LBFGS step = 0.001799136 Function value and RMS = -10089.7003300246 0.0010722262 after 1230 LBFGS steps Proposed step size: 0.0026978805 New energy: -10089.7003349327 LBFGS step = 0.002697881 Function value and RMS = -10089.7003349327 0.0013343602 after 1231 LBFGS steps Proposed step size: 0.0016439116 New energy: -10089.7003393108 LBFGS step = 0.001643912 Function value and RMS = -10089.7003393108 0.0013273902 after 1232 LBFGS steps Proposed step size: 0.0011581601 New energy: -10089.7003432484 LBFGS step = 0.001158160 Function value and RMS = -10089.7003432484 0.0010372997 after 1233 LBFGS steps Proposed step size: 0.0015102140 New energy: -10089.7003472038 LBFGS step = 0.001510214 Function value and RMS = -10089.7003472038 0.0012171909 after 1234 LBFGS steps Proposed step size: 0.0011861461 New energy: -10089.7003505761 LBFGS step = 0.001186146 Function value and RMS = -10089.7003505761 0.0011767876 after 1235 LBFGS steps Proposed step size: 0.0017692284 New energy: -10089.7003551079 LBFGS step = 0.001769228 Function value and RMS = -10089.7003551079 0.0011266867 after 1236 LBFGS steps Proposed step size: 0.0029208232 New energy: -10089.7003599750 LBFGS step = 0.002920823 Function value and RMS = -10089.7003599750 0.0016049891 after 1237 LBFGS steps Proposed step size: 0.0018599672 New energy: -10089.7003641808 LBFGS step = 0.001859967 Function value and RMS = -10089.7003641808 0.0011915697 after 1238 LBFGS steps Proposed step size: 0.0007335854 New energy: -10089.7003673902 LBFGS step = 0.000733585 Function value and RMS = -10089.7003673902 0.0010095167 after 1239 LBFGS steps Proposed step size: 0.0015898411 New energy: -10089.7003725441 LBFGS step = 0.001589841 Function value and RMS = -10089.7003725441 0.0011357550 after 1240 LBFGS steps Proposed step size: 0.0025215693 New energy: -10089.7003755998 LBFGS step = 0.002521569 Function value and RMS = -10089.7003755998 0.0023279500 after 1241 LBFGS steps Proposed step size: 0.0007882799 New energy: -10089.7003802396 LBFGS step = 0.000788280 Function value and RMS = -10089.7003802396 0.0011973578 after 1242 LBFGS steps Proposed step size: 0.0016169728 New energy: -10089.7003844501 LBFGS step = 0.001616973 Function value and RMS = -10089.7003844501 0.0009157364 after 1243 LBFGS steps Proposed step size: 0.0014384021 New energy: -10089.7003875282 LBFGS step = 0.001438402 Function value and RMS = -10089.7003875282 0.0010652969 after 1244 LBFGS steps Proposed step size: 0.0032668757 New energy: -10089.7003940316 LBFGS step = 0.003266876 Function value and RMS = -10089.7003940316 0.0018126628 after 1245 LBFGS steps Proposed step size: 0.0042316512 New energy: -10089.7003989276 LBFGS step = 0.004231651 Function value and RMS = -10089.7003989276 0.0018179480 after 1246 LBFGS steps Proposed step size: 0.0003453202 New energy: -10089.7004034808 LBFGS step = 0.000345320 Function value and RMS = -10089.7004034808 0.0009182253 after 1247 LBFGS steps Proposed step size: 0.0002177496 New energy: -10089.7004075684 LBFGS step = 0.000217750 Function value and RMS = -10089.7004075684 0.0010372945 after 1248 LBFGS steps Proposed step size: 0.0013315340 New energy: -10089.7004115609 LBFGS step = 0.001331534 Function value and RMS = -10089.7004115609 0.0012790385 after 1249 LBFGS steps Proposed step size: 0.0042330601 New energy: -10089.7004147358 LBFGS step = 0.004233060 Function value and RMS = -10089.7004147358 0.0025642243 after 1250 LBFGS steps Proposed step size: 0.0012583157 New energy: -10089.7004207168 LBFGS step = 0.001258316 Function value and RMS = -10089.7004207168 0.0009328093 after 1251 LBFGS steps Proposed step size: 0.0009310991 New energy: -10089.7004230525 LBFGS step = 0.000931099 Function value and RMS = -10089.7004230525 0.0008785477 after 1252 LBFGS steps Proposed step size: 0.0020199614 New energy: -10089.7004272668 LBFGS step = 0.002019961 Function value and RMS = -10089.7004272668 0.0011754592 after 1253 LBFGS steps Proposed step size: 0.0035155055 New energy: -10089.7004317734 LBFGS step = 0.003515505 Function value and RMS = -10089.7004317734 0.0021893208 after 1254 LBFGS steps Proposed step size: 0.0021136483 New energy: -10089.7004372571 LBFGS step = 0.002113648 Function value and RMS = -10089.7004372571 0.0011868960 after 1255 LBFGS steps Proposed step size: 0.0011305569 New energy: -10089.7004413782 LBFGS step = 0.001130557 Function value and RMS = -10089.7004413782 0.0009240143 after 1256 LBFGS steps Proposed step size: 0.0015164686 New energy: -10089.7004457870 LBFGS step = 0.001516469 Function value and RMS = -10089.7004457870 0.0013099096 after 1257 LBFGS steps Proposed step size: 0.0027271987 New energy: -10089.7004508721 LBFGS step = 0.002727199 Function value and RMS = -10089.7004508721 0.0017991788 after 1258 LBFGS steps Proposed step size: 0.0026384034 New energy: -10089.7004568866 LBFGS step = 0.002638403 Function value and RMS = -10089.7004568866 0.0013085715 after 1259 LBFGS steps Proposed step size: 0.0039641675 New energy: -10089.7004638100 LBFGS step = 0.003964167 Function value and RMS = -10089.7004638100 0.0013292892 after 1260 LBFGS steps Proposed step size: 0.0030659070 New energy: -10089.7004672028 LBFGS step = 0.003065907 Function value and RMS = -10089.7004672028 0.0017850878 after 1261 LBFGS steps Proposed step size: 0.0001394269 New energy: -10089.7004705984 LBFGS step = 0.000139427 Function value and RMS = -10089.7004705984 0.0011236275 after 1262 LBFGS steps Proposed step size: 0.0010941279 New energy: -10089.7004758688 LBFGS step = 0.001094128 Function value and RMS = -10089.7004758688 0.0010076449 after 1263 LBFGS steps Proposed step size: 0.0016840443 New energy: -10089.7004795037 LBFGS step = 0.001684044 Function value and RMS = -10089.7004795037 0.0011201888 after 1264 LBFGS steps Proposed step size: 0.0043729146 New energy: -10089.7004836900 LBFGS step = 0.004372915 Function value and RMS = -10089.7004836900 0.0025799165 after 1265 LBFGS steps Proposed step size: 0.0025438738 New energy: -10089.7004901432 LBFGS step = 0.002543874 Function value and RMS = -10089.7004901432 0.0011108972 after 1266 LBFGS steps Proposed step size: 0.0013716730 New energy: -10089.7004940687 LBFGS step = 0.001371673 Function value and RMS = -10089.7004940687 0.0009511963 after 1267 LBFGS steps Proposed step size: 0.0022075776 New energy: -10089.7004988939 LBFGS step = 0.002207578 Function value and RMS = -10089.7004988939 0.0011656385 after 1268 LBFGS steps Proposed step size: 0.0034047500 New energy: -10089.7005014438 LBFGS step = 0.003404750 Function value and RMS = -10089.7005014438 0.0027090831 after 1269 LBFGS steps Proposed step size: 0.0006196292 New energy: -10089.7005071752 LBFGS step = 0.000619629 Function value and RMS = -10089.7005071752 0.0012273876 after 1270 LBFGS steps Proposed step size: 0.0011451095 New energy: -10089.7005119193 LBFGS step = 0.001145109 Function value and RMS = -10089.7005119193 0.0009203334 after 1271 LBFGS steps Proposed step size: 0.0017864032 New energy: -10089.7005160684 LBFGS step = 0.001786403 Function value and RMS = -10089.7005160684 0.0011811236 after 1272 LBFGS steps Proposed step size: 0.0030215305 New energy: -10089.7005232917 LBFGS step = 0.003021530 Function value and RMS = -10089.7005232917 0.0013297404 after 1273 LBFGS steps Proposed step size: 0.0088380161 New energy: -10089.7005066779 LBFGS step = 0.008838016 Function value and RMS = -10089.7005066779 0.0068220938 after 1274 LBFGS steps Proposed step size: 0.0025807000 New energy: -10089.7005344415 LBFGS step = 0.002580700 Function value and RMS = -10089.7005344415 0.0011328502 after 1275 LBFGS steps Proposed step size: 0.0001183884 New energy: -10089.7005369943 LBFGS step = 0.000118388 Function value and RMS = -10089.7005369943 0.0008786084 after 1276 LBFGS steps Proposed step size: 0.0020782876 New energy: -10089.7005436718 LBFGS step = 0.002078288 Function value and RMS = -10089.7005436718 0.0011101192 after 1277 LBFGS steps Proposed step size: 0.0030598568 New energy: -10089.7005505739 LBFGS step = 0.003059857 Function value and RMS = -10089.7005505739 0.0015945168 after 1278 LBFGS steps Proposed step size: 0.0069268485 New energy: -10089.7005561497 LBFGS step = 0.006926849 Function value and RMS = -10089.7005561497 0.0024450170 after 1279 LBFGS steps Proposed step size: 0.0002615412 New energy: -10089.7005633675 LBFGS step = 0.000261541 Function value and RMS = -10089.7005633675 0.0010317590 after 1280 LBFGS steps Proposed step size: 0.0005223075 New energy: -10089.7005674047 LBFGS step = 0.000522308 Function value and RMS = -10089.7005674047 0.0011316646 after 1281 LBFGS steps Proposed step size: 0.0017265983 New energy: -10089.7005727440 LBFGS step = 0.001726598 Function value and RMS = -10089.7005727440 0.0013361394 after 1282 LBFGS steps Proposed step size: 0.0045750509 New energy: -10089.7005732674 LBFGS step = 0.004575051 Function value and RMS = -10089.7005732674 0.0039156362 after 1283 LBFGS steps Proposed step size: 0.0009641003 New energy: -10089.7005831776 LBFGS step = 0.000964100 Function value and RMS = -10089.7005831776 0.0011313565 after 1284 LBFGS steps Proposed step size: 0.0008272687 New energy: -10089.7005857993 LBFGS step = 0.000827269 Function value and RMS = -10089.7005857993 0.0008163382 after 1285 LBFGS steps Proposed step size: 0.0021006434 New energy: -10089.7005896885 LBFGS step = 0.002100643 Function value and RMS = -10089.7005896885 0.0010988256 after 1286 LBFGS steps Proposed step size: 0.0026639035 New energy: -10089.7005948406 LBFGS step = 0.002663904 Function value and RMS = -10089.7005948406 0.0012953059 after 1287 LBFGS steps Proposed step size: 0.0063134674 New energy: -10089.7005930152 LBFGS step = 0.006313467 Function value and RMS = -10089.7005930152 0.0043193779 after 1288 LBFGS steps Proposed step size: 0.0006682798 New energy: -10089.7006051587 LBFGS step = 0.000668280 Function value and RMS = -10089.7006051587 0.0010824417 after 1289 LBFGS steps Proposed step size: 0.0001688810 New energy: -10089.7006077217 LBFGS step = 0.000168881 Function value and RMS = -10089.7006077217 0.0008271938 after 1290 LBFGS steps Proposed step size: 0.0010522928 New energy: -10089.7006125459 LBFGS step = 0.001052293 Function value and RMS = -10089.7006125459 0.0011621657 after 1291 LBFGS steps Proposed step size: 0.0023656951 New energy: -10089.7006182102 LBFGS step = 0.002365695 Function value and RMS = -10089.7006182102 0.0014490871 after 1292 LBFGS steps Proposed step size: 0.0065123374 New energy: -10089.7006201865 LBFGS step = 0.006512337 Function value and RMS = -10089.7006201865 0.0032260764 after 1293 LBFGS steps Proposed step size: 0.0001593546 New energy: -10089.7006290415 LBFGS step = 0.000159355 Function value and RMS = -10089.7006290415 0.0009785700 after 1294 LBFGS steps Proposed step size: 0.0005971092 New energy: -10089.7006317964 LBFGS step = 0.000597109 Function value and RMS = -10089.7006317964 0.0009105503 after 1295 LBFGS steps Proposed step size: 0.0017932726 New energy: -10089.7006360395 LBFGS step = 0.001793273 Function value and RMS = -10089.7006360395 0.0011837640 after 1296 LBFGS steps Proposed step size: 0.0031774069 New energy: -10089.7006417811 LBFGS step = 0.003177407 Function value and RMS = -10089.7006417811 0.0019053731 after 1297 LBFGS steps Proposed step size: 0.0041658890 New energy: -10089.7006480247 LBFGS step = 0.004165889 Function value and RMS = -10089.7006480247 0.0013747513 after 1298 LBFGS steps Proposed step size: 0.0010940547 New energy: -10089.7006527074 LBFGS step = 0.001094055 Function value and RMS = -10089.7006527074 0.0009363205 after 1299 LBFGS steps Proposed step size: 0.0019525788 New energy: -10089.7006590087 LBFGS step = 0.001952579 Function value and RMS = -10089.7006590087 0.0012989073 after 1300 LBFGS steps Proposed step size: 0.0022945102 New energy: -10089.7006620830 LBFGS step = 0.002294510 Function value and RMS = -10089.7006620830 0.0019948540 after 1301 LBFGS steps Proposed step size: 0.0012078841 New energy: -10089.7006662730 LBFGS step = 0.001207884 Function value and RMS = -10089.7006662730 0.0012355293 after 1302 LBFGS steps Proposed step size: 0.0031371281 New energy: -10089.7006723955 LBFGS step = 0.003137128 Function value and RMS = -10089.7006723955 0.0010176228 after 1303 LBFGS steps Proposed step size: 0.0017158786 New energy: -10089.7006756756 LBFGS step = 0.001715879 Function value and RMS = -10089.7006756756 0.0012235459 after 1304 LBFGS steps Proposed step size: 0.0047676550 New energy: -10089.7006812189 LBFGS step = 0.004767655 Function value and RMS = -10089.7006812189 0.0020086474 after 1305 LBFGS steps Proposed step size: 0.0012852836 New energy: -10089.7006867053 LBFGS step = 0.001285284 Function value and RMS = -10089.7006867053 0.0011739032 after 1306 LBFGS steps Proposed step size: 0.0001916563 New energy: -10089.7006897600 LBFGS step = 0.000191656 Function value and RMS = -10089.7006897600 0.0010128108 after 1307 LBFGS steps Proposed step size: 0.0006122436 New energy: -10089.7006945228 LBFGS step = 0.000612244 Function value and RMS = -10089.7006945228 0.0012629374 after 1308 LBFGS steps Proposed step size: 0.0024566687 New energy: -10089.7006981764 LBFGS step = 0.002456669 Function value and RMS = -10089.7006981764 0.0019748635 after 1309 LBFGS steps Proposed step size: 0.0013918764 New energy: -10089.7007025341 LBFGS step = 0.001391876 Function value and RMS = -10089.7007025341 0.0011446003 after 1310 LBFGS steps Proposed step size: 0.0029131453 New energy: -10089.7007069755 LBFGS step = 0.002913145 Function value and RMS = -10089.7007069755 0.0009077822 after 1311 LBFGS steps Proposed step size: 0.0015646969 New energy: -10089.7007095888 LBFGS step = 0.001564697 Function value and RMS = -10089.7007095888 0.0010261553 after 1312 LBFGS steps Proposed step size: 0.0042504131 New energy: -10089.7007134901 LBFGS step = 0.004250413 Function value and RMS = -10089.7007134901 0.0022865819 after 1313 LBFGS steps Proposed step size: 0.0004167626 New energy: -10089.7007183386 LBFGS step = 0.000416763 Function value and RMS = -10089.7007183386 0.0009811413 after 1314 LBFGS steps Proposed step size: 0.0005518761 New energy: -10089.7007204844 LBFGS step = 0.000551876 Function value and RMS = -10089.7007204844 0.0008486980 after 1315 LBFGS steps Proposed step size: 0.0002088573 New energy: -10089.7007238511 LBFGS step = 0.000208857 Function value and RMS = -10089.7007238511 0.0009882283 after 1316 LBFGS steps Proposed step size: 0.0019259881 New energy: -10089.7007269505 LBFGS step = 0.001925988 Function value and RMS = -10089.7007269505 0.0022584547 after 1317 LBFGS steps Proposed step size: 0.0014596390 New energy: -10089.7007313445 LBFGS step = 0.001459639 Function value and RMS = -10089.7007313445 0.0011550432 after 1318 LBFGS steps Proposed step size: 0.0023726921 New energy: -10089.7007347299 LBFGS step = 0.002372692 Function value and RMS = -10089.7007347299 0.0008146607 after 1319 LBFGS steps Proposed step size: 0.0019593005 New energy: -10089.7007372733 LBFGS step = 0.001959300 Function value and RMS = -10089.7007372733 0.0009681605 after 1320 LBFGS steps Proposed step size: 0.0027087570 New energy: -10089.7007417167 LBFGS step = 0.002708757 Function value and RMS = -10089.7007417167 0.0014770564 after 1321 LBFGS steps Proposed step size: 0.0033310407 New energy: -10089.7007455574 LBFGS step = 0.003331041 Function value and RMS = -10089.7007455574 0.0015110219 after 1322 LBFGS steps Proposed step size: 0.0005020806 New energy: -10089.7007490778 LBFGS step = 0.000502081 Function value and RMS = -10089.7007490778 0.0008438539 after 1323 LBFGS steps Proposed step size: 0.0007752846 New energy: -10089.7007525256 LBFGS step = 0.000775285 Function value and RMS = -10089.7007525256 0.0009526218 after 1324 LBFGS steps Proposed step size: 0.0008751195 New energy: -10089.7007556157 LBFGS step = 0.000875119 Function value and RMS = -10089.7007556157 0.0011899405 after 1325 LBFGS steps Proposed step size: 0.0035874166 New energy: -10089.7007610109 LBFGS step = 0.003587417 Function value and RMS = -10089.7007610109 0.0014598749 after 1326 LBFGS steps Proposed step size: 0.0028399061 New energy: -10089.7007654328 LBFGS step = 0.002839906 Function value and RMS = -10089.7007654328 0.0012622169 after 1327 LBFGS steps Proposed step size: 0.0022466577 New energy: -10089.7007689001 LBFGS step = 0.002246658 Function value and RMS = -10089.7007689001 0.0010804096 after 1328 LBFGS steps Proposed step size: 0.0027804531 New energy: -10089.7007732131 LBFGS step = 0.002780453 Function value and RMS = -10089.7007732131 0.0012245898 after 1329 LBFGS steps Proposed step size: 0.0019569238 New energy: -10089.7007766459 LBFGS step = 0.001956924 Function value and RMS = -10089.7007766459 0.0016351245 after 1330 LBFGS steps Proposed step size: 0.0005415559 New energy: -10089.7007801877 LBFGS step = 0.000541556 Function value and RMS = -10089.7007801877 0.0010404777 after 1331 LBFGS steps Proposed step size: 0.0007407328 New energy: -10089.7007845761 LBFGS step = 0.000740733 Function value and RMS = -10089.7007845761 0.0010210512 after 1332 LBFGS steps Proposed step size: 0.0012781217 New energy: -10089.7007877985 LBFGS step = 0.001278122 Function value and RMS = -10089.7007877985 0.0012641021 after 1333 LBFGS steps Proposed step size: 0.0041327733 New energy: -10089.7007933324 LBFGS step = 0.004132773 Function value and RMS = -10089.7007933324 0.0014081180 after 1334 LBFGS steps Proposed step size: 0.0032324111 New energy: -10089.7007973660 LBFGS step = 0.003232411 Function value and RMS = -10089.7007973660 0.0014571423 after 1335 LBFGS steps Proposed step size: 0.0014412704 New energy: -10089.7008007327 LBFGS step = 0.001441270 Function value and RMS = -10089.7008007327 0.0009849130 after 1336 LBFGS steps Proposed step size: 0.0016242886 New energy: -10089.7008039476 LBFGS step = 0.001624289 Function value and RMS = -10089.7008039476 0.0010205432 after 1337 LBFGS steps Proposed step size: 0.0017606532 New energy: -10089.7008074056 LBFGS step = 0.001760653 Function value and RMS = -10089.7008074056 0.0012267026 after 1338 LBFGS steps Proposed step size: 0.0027973473 New energy: -10089.7008113349 LBFGS step = 0.002797347 Function value and RMS = -10089.7008113349 0.0012841490 after 1339 LBFGS steps Proposed step size: 0.0012778608 New energy: -10089.7008148124 LBFGS step = 0.001277861 Function value and RMS = -10089.7008148124 0.0009175184 after 1340 LBFGS steps Proposed step size: 0.0013455716 New energy: -10089.7008182732 LBFGS step = 0.001345572 Function value and RMS = -10089.7008182732 0.0010479711 after 1341 LBFGS steps Proposed step size: 0.0016867554 New energy: -10089.7008216670 LBFGS step = 0.001686755 Function value and RMS = -10089.7008216670 0.0012972300 after 1342 LBFGS steps Proposed step size: 0.0031209750 New energy: -10089.7008254575 LBFGS step = 0.003120975 Function value and RMS = -10089.7008254575 0.0012594593 after 1343 LBFGS steps Proposed step size: 0.0018500230 New energy: -10089.7008288661 LBFGS step = 0.001850023 Function value and RMS = -10089.7008288661 0.0009592310 after 1344 LBFGS steps Proposed step size: 0.0016112656 New energy: -10089.7008320391 LBFGS step = 0.001611266 Function value and RMS = -10089.7008320391 0.0009827502 after 1345 LBFGS steps Proposed step size: 0.0014480308 New energy: -10089.7008352969 LBFGS step = 0.001448031 Function value and RMS = -10089.7008352969 0.0010668367 after 1346 LBFGS steps Proposed step size: 0.0027991758 New energy: -10089.7008370431 LBFGS step = 0.002799176 Function value and RMS = -10089.7008370431 0.0021097560 after 1347 LBFGS steps Proposed step size: 0.0000932980 New energy: -10089.7008408606 LBFGS step = 0.000093298 Function value and RMS = -10089.7008408606 0.0007877443 after 1348 LBFGS steps Proposed step size: 0.0000963956 New energy: -10089.7008425761 LBFGS step = 0.000096396 Function value and RMS = -10089.7008425761 0.0007846652 after 1349 LBFGS steps Proposed step size: 0.0008387441 New energy: -10089.7008453282 LBFGS step = 0.000838744 Function value and RMS = -10089.7008453282 0.0009893455 after 1350 LBFGS steps Proposed step size: 0.0021141668 New energy: -10089.7008495089 LBFGS step = 0.002114167 Function value and RMS = -10089.7008495089 0.0013476979 after 1351 LBFGS steps Proposed step size: 0.0035818881 New energy: -10089.7008527089 LBFGS step = 0.003581888 Function value and RMS = -10089.7008527089 0.0015943683 after 1352 LBFGS steps Proposed step size: 0.0004569859 New energy: -10089.7008561296 LBFGS step = 0.000456986 Function value and RMS = -10089.7008561296 0.0007729553 after 1353 LBFGS steps Proposed step size: 0.0006702953 New energy: -10089.7008586498 LBFGS step = 0.000670295 Function value and RMS = -10089.7008586498 0.0009102060 after 1354 LBFGS steps Proposed step size: 0.0011510904 New energy: -10089.7008614819 LBFGS step = 0.001151090 Function value and RMS = -10089.7008614819 0.0011361069 after 1355 LBFGS steps Proposed step size: 0.0032094748 New energy: -10089.7008639602 LBFGS step = 0.003209475 Function value and RMS = -10089.7008639602 0.0024706627 after 1356 LBFGS steps Proposed step size: 0.0007837245 New energy: -10089.7008689502 LBFGS step = 0.000783724 Function value and RMS = -10089.7008689502 0.0008898027 after 1357 LBFGS steps Proposed step size: 0.0005557697 New energy: -10089.7008711807 LBFGS step = 0.000555770 Function value and RMS = -10089.7008711807 0.0007600511 after 1358 LBFGS steps Proposed step size: 0.0011763415 New energy: -10089.7008736935 LBFGS step = 0.001176342 Function value and RMS = -10089.7008736935 0.0009540577 after 1359 LBFGS steps Proposed step size: 0.0022555290 New energy: -10089.7008776311 LBFGS step = 0.002255529 Function value and RMS = -10089.7008776311 0.0013304262 after 1360 LBFGS steps Proposed step size: 0.0039296289 New energy: -10089.7008812865 LBFGS step = 0.003929629 Function value and RMS = -10089.7008812865 0.0015619945 after 1361 LBFGS steps Proposed step size: 0.0005434520 New energy: -10089.7008849410 LBFGS step = 0.000543452 Function value and RMS = -10089.7008849410 0.0008168103 after 1362 LBFGS steps Proposed step size: 0.0006543051 New energy: -10089.7008881252 LBFGS step = 0.000654305 Function value and RMS = -10089.7008881252 0.0009665161 after 1363 LBFGS steps Proposed step size: 0.0011475105 New energy: -10089.7008910254 LBFGS step = 0.001147511 Function value and RMS = -10089.7008910254 0.0010877127 after 1364 LBFGS steps Proposed step size: 0.0038220935 New energy: -10089.7008918207 LBFGS step = 0.003822093 Function value and RMS = -10089.7008918207 0.0028062739 after 1365 LBFGS steps Proposed step size: 0.0002511984 New energy: -10089.7008973593 LBFGS step = 0.000251198 Function value and RMS = -10089.7008973593 0.0007900875 after 1366 LBFGS steps Proposed step size: 0.0003689308 New energy: -10089.7008989193 LBFGS step = 0.000368931 Function value and RMS = -10089.7008989193 0.0006789620 after 1367 LBFGS steps Proposed step size: 0.0013903134 New energy: -10089.7009015251 LBFGS step = 0.001390313 Function value and RMS = -10089.7009015251 0.0009431415 after 1368 LBFGS steps Proposed step size: 0.0021351534 New energy: -10089.7009052327 LBFGS step = 0.002135153 Function value and RMS = -10089.7009052327 0.0013259046 after 1369 LBFGS steps Proposed step size: 0.0036462843 New energy: -10089.7009088723 LBFGS step = 0.003646284 Function value and RMS = -10089.7009088723 0.0013928324 after 1370 LBFGS steps Proposed step size: 0.0005301731 New energy: -10089.7009119764 LBFGS step = 0.000530173 Function value and RMS = -10089.7009119764 0.0007884187 after 1371 LBFGS steps Proposed step size: 0.0004475384 New energy: -10089.7009145897 LBFGS step = 0.000447538 Function value and RMS = -10089.7009145897 0.0009046400 after 1372 LBFGS steps Proposed step size: 0.0008997402 New energy: -10089.7009170661 LBFGS step = 0.000899740 Function value and RMS = -10089.7009170661 0.0010958423 after 1373 LBFGS steps Proposed step size: 0.0030663735 New energy: -10089.7009208715 LBFGS step = 0.003066374 Function value and RMS = -10089.7009208715 0.0017536350 after 1374 LBFGS steps Proposed step size: 0.0016664582 New energy: -10089.7009245269 LBFGS step = 0.001666458 Function value and RMS = -10089.7009245269 0.0009695287 after 1375 LBFGS steps Proposed step size: 0.0009077049 New energy: -10089.7009267407 LBFGS step = 0.000907705 Function value and RMS = -10089.7009267407 0.0008294567 after 1376 LBFGS steps Proposed step size: 0.0015265831 New energy: -10089.7009296278 LBFGS step = 0.001526583 Function value and RMS = -10089.7009296278 0.0010075441 after 1377 LBFGS steps Proposed step size: 0.0022765951 New energy: -10089.7009326965 LBFGS step = 0.002276595 Function value and RMS = -10089.7009326965 0.0016140974 after 1378 LBFGS steps Proposed step size: 0.0015308703 New energy: -10089.7009362401 LBFGS step = 0.001530870 Function value and RMS = -10089.7009362401 0.0009738939 after 1379 LBFGS steps Proposed step size: 0.0010620525 New energy: -10089.7009391692 LBFGS step = 0.001062052 Function value and RMS = -10089.7009391692 0.0007530937 after 1380 LBFGS steps Proposed step size: 0.0009829416 New energy: -10089.7009415757 LBFGS step = 0.000982942 Function value and RMS = -10089.7009415757 0.0010771098 after 1381 LBFGS steps Proposed step size: 0.0012788368 New energy: -10089.7009443361 LBFGS step = 0.001278837 Function value and RMS = -10089.7009443361 0.0010069839 after 1382 LBFGS steps Proposed step size: 0.0017921438 New energy: -10089.7009478798 LBFGS step = 0.001792144 Function value and RMS = -10089.7009478798 0.0009580394 after 1383 LBFGS steps Proposed step size: 0.0025899389 New energy: -10089.7009505136 LBFGS step = 0.002589939 Function value and RMS = -10089.7009505136 0.0015287310 after 1384 LBFGS steps Proposed step size: 0.0005813000 New energy: -10089.7009534007 LBFGS step = 0.000581300 Function value and RMS = -10089.7009534007 0.0008617136 after 1385 LBFGS steps Proposed step size: 0.0004996634 New energy: -10089.7009556713 LBFGS step = 0.000499663 Function value and RMS = -10089.7009556713 0.0008696543 after 1386 LBFGS steps Proposed step size: 0.0013948863 New energy: -10089.7009589644 LBFGS step = 0.001394886 Function value and RMS = -10089.7009589644 0.0010445388 after 1387 LBFGS steps Proposed step size: 0.0027156189 New energy: -10089.7009594953 LBFGS step = 0.002715619 Function value and RMS = -10089.7009594953 0.0024663011 after 1388 LBFGS steps Proposed step size: 0.0001034860 New energy: -10089.7009637402 LBFGS step = 0.000103486 Function value and RMS = -10089.7009637402 0.0008192394 after 1389 LBFGS steps Proposed step size: 0.0004342150 New energy: -10089.7009652900 LBFGS step = 0.000434215 Function value and RMS = -10089.7009652900 0.0006235324 after 1390 LBFGS steps Proposed step size: 0.0012103663 New energy: -10089.7009676080 LBFGS step = 0.001210366 Function value and RMS = -10089.7009676080 0.0008496823 after 1391 LBFGS steps Proposed step size: 0.0016553385 New energy: -10089.7009706246 LBFGS step = 0.001655339 Function value and RMS = -10089.7009706246 0.0009836594 after 1392 LBFGS steps Proposed step size: 0.0040639463 New energy: -10089.7009689063 LBFGS step = 0.004063946 Function value and RMS = -10089.7009689063 0.0031323023 after 1393 LBFGS steps Proposed step size: 0.0009409640 New energy: -10089.7009755149 LBFGS step = 0.000940964 Function value and RMS = -10089.7009755149 0.0006856280 after 1394 LBFGS steps Proposed step size: 0.0000872833 New energy: -10089.7009765906 LBFGS step = 0.000087283 Function value and RMS = -10089.7009765906 0.0005576399 after 1395 LBFGS steps Proposed step size: 0.0006150123 New energy: -10089.7009787690 LBFGS step = 0.000615012 Function value and RMS = -10089.7009787690 0.0007376374 after 1396 LBFGS steps Proposed step size: 0.0012285736 New energy: -10089.7009811960 LBFGS step = 0.001228574 Function value and RMS = -10089.7009811960 0.0009762558 after 1397 LBFGS steps Proposed step size: 0.0032546652 New energy: -10089.7009831741 LBFGS step = 0.003254665 Function value and RMS = -10089.7009831741 0.0015927357 after 1398 LBFGS steps Proposed step size: 0.0003074822 New energy: -10089.7009862149 LBFGS step = 0.000307482 Function value and RMS = -10089.7009862149 0.0006445794 after 1399 LBFGS steps Proposed step size: 0.0004015331 New energy: -10089.7009877143 LBFGS step = 0.000401533 Function value and RMS = -10089.7009877143 0.0007142693 after 1400 LBFGS steps Proposed step size: 0.0009512093 New energy: -10089.7009899411 LBFGS step = 0.000951209 Function value and RMS = -10089.7009899411 0.0008584554 after 1401 LBFGS steps Proposed step size: 0.0023727648 New energy: -10089.7009913400 LBFGS step = 0.002372765 Function value and RMS = -10089.7009913400 0.0023214810 after 1402 LBFGS steps Proposed step size: 0.0008955819 New energy: -10089.7009953680 LBFGS step = 0.000895582 Function value and RMS = -10089.7009953680 0.0008307923 after 1403 LBFGS steps Proposed step size: 0.0006209558 New energy: -10089.7009971645 LBFGS step = 0.000620956 Function value and RMS = -10089.7009971645 0.0006134480 after 1404 LBFGS steps Proposed step size: 0.0011813639 New energy: -10089.7009992758 LBFGS step = 0.001181364 Function value and RMS = -10089.7009992758 0.0007970471 after 1405 LBFGS steps Proposed step size: 0.0018238851 New energy: -10089.7010020856 LBFGS step = 0.001823885 Function value and RMS = -10089.7010020856 0.0011256107 after 1406 LBFGS steps Proposed step size: 0.0030983861 New energy: -10089.7010052027 LBFGS step = 0.003098386 Function value and RMS = -10089.7010052027 0.0011610459 after 1407 LBFGS steps Proposed step size: 0.0004739935 New energy: -10089.7010077843 LBFGS step = 0.000473993 Function value and RMS = -10089.7010077843 0.0006849211 after 1408 LBFGS steps Proposed step size: 0.0004294634 New energy: -10089.7010100354 LBFGS step = 0.000429463 Function value and RMS = -10089.7010100354 0.0008060152 after 1409 LBFGS steps Proposed step size: 0.0008467717 New energy: -10089.7010119874 LBFGS step = 0.000846772 Function value and RMS = -10089.7010119874 0.0010637438 after 1410 LBFGS steps Proposed step size: 0.0019227771 New energy: -10089.7010151809 LBFGS step = 0.001922777 Function value and RMS = -10089.7010151809 0.0008780507 after 1411 LBFGS steps Proposed step size: 0.0022765562 New energy: -10089.7010185113 LBFGS step = 0.002276556 Function value and RMS = -10089.7010185113 0.0009653158 after 1412 LBFGS steps Proposed step size: 0.0031040081 New energy: -10089.7010216536 LBFGS step = 0.003104008 Function value and RMS = -10089.7010216536 0.0011618605 after 1413 LBFGS steps Proposed step size: 0.0008042025 New energy: -10089.7010244783 LBFGS step = 0.000804202 Function value and RMS = -10089.7010244783 0.0008979783 after 1414 LBFGS steps Proposed step size: 0.0010375811 New energy: -10089.7010278432 LBFGS step = 0.001037581 Function value and RMS = -10089.7010278432 0.0008952641 after 1415 LBFGS steps Proposed step size: 0.0016497134 New energy: -10089.7010299480 LBFGS step = 0.001649713 Function value and RMS = -10089.7010299480 0.0016067708 after 1416 LBFGS steps Proposed step size: 0.0007846564 New energy: -10089.7010325342 LBFGS step = 0.000784656 Function value and RMS = -10089.7010325342 0.0008369142 after 1417 LBFGS steps Proposed step size: 0.0012563431 New energy: -10089.7010350516 LBFGS step = 0.001256343 Function value and RMS = -10089.7010350516 0.0008100689 after 1418 LBFGS steps Proposed step size: 0.0015837793 New energy: -10089.7010374647 LBFGS step = 0.001583779 Function value and RMS = -10089.7010374647 0.0009755356 after 1419 LBFGS steps Proposed step size: 0.0029203149 New energy: -10089.7010414759 LBFGS step = 0.002920315 Function value and RMS = -10089.7010414759 0.0015349427 after 1420 LBFGS steps Proposed step size: 0.0034929907 New energy: -10089.7010448845 LBFGS step = 0.003492991 Function value and RMS = -10089.7010448845 0.0011997090 after 1421 LBFGS steps Proposed step size: 0.0002491772 New energy: -10089.7010473786 LBFGS step = 0.000249177 Function value and RMS = -10089.7010473786 0.0006782826 after 1422 LBFGS steps Proposed step size: 0.0001311446 New energy: -10089.7010498950 LBFGS step = 0.000131145 Function value and RMS = -10089.7010498950 0.0008178930 after 1423 LBFGS steps Proposed step size: 0.0009806718 New energy: -10089.7010520212 LBFGS step = 0.000980672 Function value and RMS = -10089.7010520212 0.0010804922 after 1424 LBFGS steps Proposed step size: 0.0024773720 New energy: -10089.7010557940 LBFGS step = 0.002477372 Function value and RMS = -10089.7010557940 0.0009700766 after 1425 LBFGS steps Proposed step size: 0.0028403784 New energy: -10089.7010584874 LBFGS step = 0.002840378 Function value and RMS = -10089.7010584874 0.0015351377 after 1426 LBFGS steps Proposed step size: 0.0015755215 New energy: -10089.7010616157 LBFGS step = 0.001575522 Function value and RMS = -10089.7010616157 0.0008621869 after 1427 LBFGS steps Proposed step size: 0.0012004614 New energy: -10089.7010641983 LBFGS step = 0.001200461 Function value and RMS = -10089.7010641983 0.0008088114 after 1428 LBFGS steps Proposed step size: 0.0013816089 New energy: -10089.7010669168 LBFGS step = 0.001381609 Function value and RMS = -10089.7010669168 0.0009927320 after 1429 LBFGS steps Proposed step size: 0.0026327452 New energy: -10089.7010690896 LBFGS step = 0.002632745 Function value and RMS = -10089.7010690896 0.0016487639 after 1430 LBFGS steps Proposed step size: 0.0000913840 New energy: -10089.7010717988 LBFGS step = 0.000091384 Function value and RMS = -10089.7010717988 0.0007328948 after 1431 LBFGS steps Proposed step size: 0.0002487408 New energy: -10089.7010735702 LBFGS step = 0.000248741 Function value and RMS = -10089.7010735702 0.0007258313 after 1432 LBFGS steps Proposed step size: 0.0009417557 New energy: -10089.7010757104 LBFGS step = 0.000941756 Function value and RMS = -10089.7010757104 0.0008681151 after 1433 LBFGS steps Proposed step size: 0.0024056219 New energy: -10089.7010784885 LBFGS step = 0.002405622 Function value and RMS = -10089.7010784885 0.0017177582 after 1434 LBFGS steps Proposed step size: 0.0021250092 New energy: -10089.7010819176 LBFGS step = 0.002125009 Function value and RMS = -10089.7010819176 0.0008459849 after 1435 LBFGS steps Proposed step size: 0.0010348943 New energy: -10089.7010838576 LBFGS step = 0.001034894 Function value and RMS = -10089.7010838576 0.0006602173 after 1436 LBFGS steps Proposed step size: 0.0014994807 New energy: -10089.7010863442 LBFGS step = 0.001499481 Function value and RMS = -10089.7010863442 0.0009511631 after 1437 LBFGS steps Proposed step size: 0.0017004009 New energy: -10089.7010885701 LBFGS step = 0.001700401 Function value and RMS = -10089.7010885701 0.0013459422 after 1438 LBFGS steps Proposed step size: 0.0007455943 New energy: -10089.7010911144 LBFGS step = 0.000745594 Function value and RMS = -10089.7010911144 0.0009392664 after 1439 LBFGS steps Proposed step size: 0.0016531105 New energy: -10089.7010951722 LBFGS step = 0.001653111 Function value and RMS = -10089.7010951722 0.0009086272 after 1440 LBFGS steps Proposed step size: 0.0013435990 New energy: -10089.7010972714 LBFGS step = 0.001343599 Function value and RMS = -10089.7010972714 0.0012900403 after 1441 LBFGS steps Proposed step size: 0.0010694316 New energy: -10089.7010996342 LBFGS step = 0.001069432 Function value and RMS = -10089.7010996342 0.0010635091 after 1442 LBFGS steps Proposed step size: 0.0041878298 New energy: -10089.7011058554 LBFGS step = 0.004187830 Function value and RMS = -10089.7011058554 0.0013334733 after 1443 LBFGS steps Proposed step size: 0.0029227449 New energy: -10089.7011076417 LBFGS step = 0.002922745 Function value and RMS = -10089.7011076417 0.0018767001 after 1444 LBFGS steps Proposed step size: 0.0005962519 New energy: -10089.7011103546 LBFGS step = 0.000596252 Function value and RMS = -10089.7011103546 0.0009132264 after 1445 LBFGS steps Proposed step size: 0.0002252055 New energy: -10089.7011128031 LBFGS step = 0.000225206 Function value and RMS = -10089.7011128031 0.0007232643 after 1446 LBFGS steps Proposed step size: 0.0012135820 New energy: -10089.7011158355 LBFGS step = 0.001213582 Function value and RMS = -10089.7011158355 0.0009953766 after 1447 LBFGS steps Proposed step size: 0.0023904143 New energy: -10089.7011204176 LBFGS step = 0.002390414 Function value and RMS = -10089.7011204176 0.0011565677 after 1448 LBFGS steps Proposed step size: 0.0071982584 New energy: -10089.7011146788 LBFGS step = 0.007198258 Function value and RMS = -10089.7011146788 0.0045636902 after 1449 LBFGS steps Proposed step size: 0.0013449075 New energy: -10089.7011281727 LBFGS step = 0.001344908 Function value and RMS = -10089.7011281727 0.0008985966 after 1450 LBFGS steps Proposed step size: 0.0002751221 New energy: -10089.7011299524 LBFGS step = 0.000275122 Function value and RMS = -10089.7011299524 0.0006949932 after 1451 LBFGS steps Proposed step size: 0.0018153443 New energy: -10089.7011336274 LBFGS step = 0.001815344 Function value and RMS = -10089.7011336274 0.0008956302 after 1452 LBFGS steps Proposed step size: 0.0023499291 New energy: -10089.7011374794 LBFGS step = 0.002349929 Function value and RMS = -10089.7011374794 0.0011784705 after 1453 LBFGS steps Proposed step size: 0.0058938010 New energy: -10089.7011396429 LBFGS step = 0.005893801 Function value and RMS = -10089.7011396429 0.0023280450 after 1454 LBFGS steps Proposed step size: 0.0007856793 New energy: -10089.7011448378 LBFGS step = 0.000785679 Function value and RMS = -10089.7011448378 0.0007586224 after 1455 LBFGS steps Proposed step size: 0.0001910305 New energy: -10089.7011465235 LBFGS step = 0.000191031 Function value and RMS = -10089.7011465235 0.0007510880 after 1456 LBFGS steps Proposed step size: 0.0009217970 New energy: -10089.7011496658 LBFGS step = 0.000921797 Function value and RMS = -10089.7011496658 0.0010015400 after 1457 LBFGS steps Proposed step size: 0.0027607184 New energy: -10089.7011518534 LBFGS step = 0.002760718 Function value and RMS = -10089.7011518534 0.0024578256 after 1458 LBFGS steps Proposed step size: 0.0015516487 New energy: -10089.7011565985 LBFGS step = 0.001551649 Function value and RMS = -10089.7011565985 0.0009859381 after 1459 LBFGS steps Proposed step size: 0.0016555423 New energy: -10089.7011591094 LBFGS step = 0.001655542 Function value and RMS = -10089.7011591094 0.0007721902 after 1460 LBFGS steps Proposed step size: 0.0020985758 New energy: -10089.7011616640 LBFGS step = 0.002098576 Function value and RMS = -10089.7011616640 0.0009268330 after 1461 LBFGS steps Proposed step size: 0.0028557458 New energy: -10089.7011660775 LBFGS step = 0.002855746 Function value and RMS = -10089.7011660775 0.0011461218 after 1462 LBFGS steps Proposed step size: 0.0057707435 New energy: -10089.7011658307 LBFGS step = 0.005770743 Function value and RMS = -10089.7011658307 0.0031476553 after 1463 LBFGS steps Proposed step size: 0.0014071049 New energy: -10089.7011732124 LBFGS step = 0.001407105 Function value and RMS = -10089.7011732124 0.0008471637 after 1464 LBFGS steps Proposed step size: 0.0005340783 New energy: -10089.7011749074 LBFGS step = 0.000534078 Function value and RMS = -10089.7011749074 0.0007105688 after 1465 LBFGS steps Proposed step size: 0.0004177889 New energy: -10089.7011779984 LBFGS step = 0.000417789 Function value and RMS = -10089.7011779984 0.0009215111 after 1466 LBFGS steps Proposed step size: 0.0020572932 New energy: -10089.7011820031 LBFGS step = 0.002057293 Function value and RMS = -10089.7011820031 0.0012495333 after 1467 LBFGS steps Proposed step size: 0.0050288111 New energy: -10089.7011845428 LBFGS step = 0.005028811 Function value and RMS = -10089.7011845428 0.0020883964 after 1468 LBFGS steps Proposed step size: 0.0007860068 New energy: -10089.7011889787 LBFGS step = 0.000786007 Function value and RMS = -10089.7011889787 0.0007965011 after 1469 LBFGS steps Proposed step size: 0.0011847718 New energy: -10089.7011911776 LBFGS step = 0.001184772 Function value and RMS = -10089.7011911776 0.0008126411 after 1470 LBFGS steps Proposed step size: 0.0018045546 New energy: -10089.7011939818 LBFGS step = 0.001804555 Function value and RMS = -10089.7011939818 0.0010202814 after 1471 LBFGS steps Proposed step size: 0.0033547699 New energy: -10089.7011980079 LBFGS step = 0.003354770 Function value and RMS = -10089.7011980079 0.0019026586 after 1472 LBFGS steps Proposed step size: 0.0029643179 New energy: -10089.7012026366 LBFGS step = 0.002964318 Function value and RMS = -10089.7012026366 0.0010320889 after 1473 LBFGS steps Proposed step size: 0.0006717991 New energy: -10089.7012057789 LBFGS step = 0.000671799 Function value and RMS = -10089.7012057789 0.0008043324 after 1474 LBFGS steps Proposed step size: 0.0014319668 New energy: -10089.7012099465 LBFGS step = 0.001431967 Function value and RMS = -10089.7012099465 0.0012286659 after 1475 LBFGS steps Proposed step size: 0.0024351291 New energy: -10089.7012125244 LBFGS step = 0.002435129 Function value and RMS = -10089.7012125244 0.0018455710 after 1476 LBFGS steps Proposed step size: 0.0011604967 New energy: -10089.7012158167 LBFGS step = 0.001160497 Function value and RMS = -10089.7012158167 0.0011519155 after 1477 LBFGS steps Proposed step size: 0.0036106802 New energy: -10089.7012207368 LBFGS step = 0.003610680 Function value and RMS = -10089.7012207368 0.0008988739 after 1478 LBFGS steps Proposed step size: 0.0017777308 New energy: -10089.7012231806 LBFGS step = 0.001777731 Function value and RMS = -10089.7012231806 0.0010087103 after 1479 LBFGS steps Proposed step size: 0.0055851299 New energy: -10089.7012258749 LBFGS step = 0.005585130 Function value and RMS = -10089.7012258749 0.0027286654 after 1480 LBFGS steps Proposed step size: 0.0006166608 New energy: -10089.7012317218 LBFGS step = 0.000616661 Function value and RMS = -10089.7012317218 0.0008633009 after 1481 LBFGS steps Proposed step size: 0.0006639831 New energy: -10089.7012334485 LBFGS step = 0.000663983 Function value and RMS = -10089.7012334485 0.0007437257 after 1482 LBFGS steps Proposed step size: 0.0002886638 New energy: -10089.7012367258 LBFGS step = 0.000288664 Function value and RMS = -10089.7012367258 0.0009448673 after 1483 LBFGS steps Proposed step size: 0.0023738593 New energy: -10089.7012400329 LBFGS step = 0.002373859 Function value and RMS = -10089.7012400329 0.0018114290 after 1484 LBFGS steps Proposed step size: 0.0020600244 New energy: -10089.7012438700 LBFGS step = 0.002060024 Function value and RMS = -10089.7012438700 0.0010173014 after 1485 LBFGS steps Proposed step size: 0.0026917425 New energy: -10089.7012470206 LBFGS step = 0.002691743 Function value and RMS = -10089.7012470206 0.0007587413 after 1486 LBFGS steps Proposed step size: 0.0027926086 New energy: -10089.7012497894 LBFGS step = 0.002792609 Function value and RMS = -10089.7012497894 0.0010377297 after 1487 LBFGS steps Proposed step size: 0.0028898103 New energy: -10089.7012524921 LBFGS step = 0.002889810 Function value and RMS = -10089.7012524921 0.0014464170 after 1488 LBFGS steps Proposed step size: 0.0006215608 New energy: -10089.7012555515 LBFGS step = 0.000621561 Function value and RMS = -10089.7012555515 0.0009133523 after 1489 LBFGS steps Proposed step size: 0.0003307973 New energy: -10089.7012590561 LBFGS step = 0.000330797 Function value and RMS = -10089.7012590561 0.0007939294 after 1490 LBFGS steps Proposed step size: 0.0005093818 New energy: -10089.7012611656 LBFGS step = 0.000509382 Function value and RMS = -10089.7012611656 0.0010643719 after 1491 LBFGS steps Proposed step size: 0.0014015824 New energy: -10089.7012647195 LBFGS step = 0.001401582 Function value and RMS = -10089.7012647195 0.0009647963 after 1492 LBFGS steps Proposed step size: 0.0030725701 New energy: -10089.7012682892 LBFGS step = 0.003072570 Function value and RMS = -10089.7012682892 0.0017263058 after 1493 LBFGS steps Proposed step size: 0.0025028057 New energy: -10089.7012724970 LBFGS step = 0.002502806 Function value and RMS = -10089.7012724970 0.0008727245 after 1494 LBFGS steps Proposed step size: 0.0010689240 New energy: -10089.7012749594 LBFGS step = 0.001068924 Function value and RMS = -10089.7012749594 0.0008098624 after 1495 LBFGS steps Proposed step size: 0.0019980583 New energy: -10089.7012786809 LBFGS step = 0.001998058 Function value and RMS = -10089.7012786809 0.0011115196 after 1496 LBFGS steps Proposed step size: 0.0023305758 New energy: -10089.7012807345 LBFGS step = 0.002330576 Function value and RMS = -10089.7012807345 0.0020226005 after 1497 LBFGS steps Proposed step size: 0.0000984645 New energy: -10089.7012842437 LBFGS step = 0.000098465 Function value and RMS = -10089.7012842437 0.0009391379 after 1498 LBFGS steps Proposed step size: 0.0006114499 New energy: -10089.7012871653 LBFGS step = 0.000611450 Function value and RMS = -10089.7012871653 0.0007668905 after 1499 LBFGS steps Proposed step size: 0.0011979600 New energy: -10089.7012895131 LBFGS step = 0.001197960 Function value and RMS = -10089.7012895131 0.0009422954 after 1500 LBFGS steps Proposed step size: 0.0029296905 New energy: -10089.7012942405 LBFGS step = 0.002929691 Function value and RMS = -10089.7012942405 0.0014544873 after 1501 LBFGS steps Proposed step size: 0.0050616520 New energy: -10089.7012978103 LBFGS step = 0.005061652 Function value and RMS = -10089.7012978103 0.0016788121 after 1502 LBFGS steps Proposed step size: 0.0001347652 New energy: -10089.7013015971 LBFGS step = 0.000134765 Function value and RMS = -10089.7013015971 0.0007839166 after 1503 LBFGS steps Proposed step size: 0.0005169217 New energy: -10089.7013046760 LBFGS step = 0.000516922 Function value and RMS = -10089.7013046760 0.0009213146 after 1504 LBFGS steps Proposed step size: 0.0013338971 New energy: -10089.7013077717 LBFGS step = 0.001333897 Function value and RMS = -10089.7013077717 0.0010982067 after 1505 LBFGS steps Proposed step size: 0.0039602809 New energy: -10089.7013088400 LBFGS step = 0.003960281 Function value and RMS = -10089.7013088400 0.0030140261 after 1506 LBFGS steps Proposed step size: 0.0011337406 New energy: -10089.7013154980 LBFGS step = 0.001133741 Function value and RMS = -10089.7013154980 0.0008662050 after 1507 LBFGS steps Proposed step size: 0.0006983078 New energy: -10089.7013173597 LBFGS step = 0.000698308 Function value and RMS = -10089.7013173597 0.0006890670 after 1508 LBFGS steps Proposed step size: 0.0017867666 New energy: -10089.7013201853 LBFGS step = 0.001786767 Function value and RMS = -10089.7013201853 0.0008841369 after 1509 LBFGS steps Proposed step size: 0.0024107471 New energy: -10089.7013238054 LBFGS step = 0.002410747 Function value and RMS = -10089.7013238054 0.0011835463 after 1510 LBFGS steps Proposed step size: 0.0043374897 New energy: -10089.7013269654 LBFGS step = 0.004337490 Function value and RMS = -10089.7013269654 0.0017186433 after 1511 LBFGS steps Proposed step size: 0.0001312691 New energy: -10089.7013309021 LBFGS step = 0.000131269 Function value and RMS = -10089.7013309021 0.0008071692 after 1512 LBFGS steps Proposed step size: 0.0001727786 New energy: -10089.7013335219 LBFGS step = 0.000172779 Function value and RMS = -10089.7013335219 0.0009327989 after 1513 LBFGS steps Proposed step size: 0.0010763347 New energy: -10089.7013367899 LBFGS step = 0.001076335 Function value and RMS = -10089.7013367899 0.0011633880 after 1514 LBFGS steps Proposed step size: 0.0040923656 New energy: -10089.7013386879 LBFGS step = 0.004092366 Function value and RMS = -10089.7013386879 0.0027703683 after 1515 LBFGS steps Proposed step size: 0.0009653904 New energy: -10089.7013445478 LBFGS step = 0.000965390 Function value and RMS = -10089.7013445478 0.0009342232 after 1516 LBFGS steps Proposed step size: 0.0012149550 New energy: -10089.7013468081 LBFGS step = 0.001214955 Function value and RMS = -10089.7013468081 0.0007408350 after 1517 LBFGS steps Proposed step size: 0.0020780639 New energy: -10089.7013495108 LBFGS step = 0.002078064 Function value and RMS = -10089.7013495108 0.0009416180 after 1518 LBFGS steps Proposed step size: 0.0025269702 New energy: -10089.7013535639 LBFGS step = 0.002526970 Function value and RMS = -10089.7013535639 0.0012135716 after 1519 LBFGS steps Proposed step size: 0.0048025698 New energy: -10089.7013565125 LBFGS step = 0.004802570 Function value and RMS = -10089.7013565125 0.0018926756 after 1520 LBFGS steps Proposed step size: 0.0005809892 New energy: -10089.7013607454 LBFGS step = 0.000580989 Function value and RMS = -10089.7013607454 0.0008166976 after 1521 LBFGS steps Proposed step size: 0.0003779653 New energy: -10089.7013634034 LBFGS step = 0.000377965 Function value and RMS = -10089.7013634034 0.0009556988 after 1522 LBFGS steps Proposed step size: 0.0009088099 New energy: -10089.7013669861 LBFGS step = 0.000908810 Function value and RMS = -10089.7013669861 0.0011715321 after 1523 LBFGS steps Proposed step size: 0.0039498565 New energy: -10089.7013706751 LBFGS step = 0.003949857 Function value and RMS = -10089.7013706751 0.0026662493 after 1524 LBFGS steps Proposed step size: 0.0026918867 New energy: -10089.7013767594 LBFGS step = 0.002691887 Function value and RMS = -10089.7013767594 0.0010568707 after 1525 LBFGS steps Proposed step size: 0.0023039775 New energy: -10089.7013799939 LBFGS step = 0.002303977 Function value and RMS = -10089.7013799939 0.0008308798 after 1526 LBFGS steps Proposed step size: 0.0031435946 New energy: -10089.7013836158 LBFGS step = 0.003143595 Function value and RMS = -10089.7013836158 0.0011086322 after 1527 LBFGS steps Proposed step size: 0.0034229190 New energy: -10089.7013879763 LBFGS step = 0.003422919 Function value and RMS = -10089.7013879763 0.0016044985 after 1528 LBFGS steps Proposed step size: 0.0040746730 New energy: -10089.7013931787 LBFGS step = 0.004074673 Function value and RMS = -10089.7013931787 0.0011853256 after 1529 LBFGS steps Proposed step size: 0.0004752471 New energy: -10089.7013972243 LBFGS step = 0.000475247 Function value and RMS = -10089.7013972243 0.0008685744 after 1530 LBFGS steps Proposed step size: 0.0005329000 New energy: -10089.7014015894 LBFGS step = 0.000532900 Function value and RMS = -10089.7014015894 0.0013459534 after 1531 LBFGS steps Proposed step size: 0.0012205701 New energy: -10089.7014047382 LBFGS step = 0.001220570 Function value and RMS = -10089.7014047382 0.0013941990 after 1532 LBFGS steps Proposed step size: 0.0020780035 New energy: -10089.7014082121 LBFGS step = 0.002078004 Function value and RMS = -10089.7014082121 0.0011346993 after 1533 LBFGS steps Proposed step size: 0.0062061490 New energy: -10089.7014138522 LBFGS step = 0.006206149 Function value and RMS = -10089.7014138522 0.0016919967 after 1534 LBFGS steps Proposed step size: 0.0033204933 New energy: -10089.7014170140 LBFGS step = 0.003320493 Function value and RMS = -10089.7014170140 0.0015832551 after 1535 LBFGS steps Proposed step size: 0.0004218166 New energy: -10089.7014195407 LBFGS step = 0.000421817 Function value and RMS = -10089.7014195407 0.0010468375 after 1536 LBFGS steps Proposed step size: 0.0005299934 New energy: -10089.7014248623 LBFGS step = 0.000529993 Function value and RMS = -10089.7014248623 0.0008579604 after 1537 LBFGS steps Proposed step size: 0.0015356965 New energy: -10089.7014279962 LBFGS step = 0.001535696 Function value and RMS = -10089.7014279962 0.0010257667 after 1538 LBFGS steps Proposed step size: 0.0048234758 New energy: -10089.7014284879 LBFGS step = 0.004823476 Function value and RMS = -10089.7014284879 0.0033773071 after 1539 LBFGS steps Proposed step size: 0.0012982187 New energy: -10089.7014365112 LBFGS step = 0.001298219 Function value and RMS = -10089.7014365112 0.0009604069 after 1540 LBFGS steps Proposed step size: 0.0008645464 New energy: -10089.7014387781 LBFGS step = 0.000864546 Function value and RMS = -10089.7014387781 0.0007407155 after 1541 LBFGS steps Proposed step size: 0.0022430637 New energy: -10089.7014425537 LBFGS step = 0.002243064 Function value and RMS = -10089.7014425537 0.0010108772 after 1542 LBFGS steps Proposed step size: 0.0028435579 New energy: -10089.7014468173 LBFGS step = 0.002843558 Function value and RMS = -10089.7014468173 0.0014586452 after 1543 LBFGS steps Proposed step size: 0.0043186940 New energy: -10089.7014517533 LBFGS step = 0.004318694 Function value and RMS = -10089.7014517533 0.0012814410 after 1544 LBFGS steps Proposed step size: 0.0009267938 New energy: -10089.7014556667 LBFGS step = 0.000926794 Function value and RMS = -10089.7014556667 0.0008890334 after 1545 LBFGS steps Proposed step size: 0.0013844663 New energy: -10089.7014604043 LBFGS step = 0.001384466 Function value and RMS = -10089.7014604043 0.0011765950 after 1546 LBFGS steps Proposed step size: 0.0021504830 New energy: -10089.7014643569 LBFGS step = 0.002150483 Function value and RMS = -10089.7014643569 0.0016242796 after 1547 LBFGS steps Proposed step size: 0.0033596291 New energy: -10089.7014700370 LBFGS step = 0.003359629 Function value and RMS = -10089.7014700370 0.0012174110 after 1548 LBFGS steps Proposed step size: 0.0060791990 New energy: -10089.7014758289 LBFGS step = 0.006079199 Function value and RMS = -10089.7014758289 0.0018167813 after 1549 LBFGS steps Proposed step size: 0.0029795516 New energy: -10089.7014805991 LBFGS step = 0.002979552 Function value and RMS = -10089.7014805991 0.0011706829 after 1550 LBFGS steps Proposed step size: 0.0004315716 New energy: -10089.7014834238 LBFGS step = 0.000431572 Function value and RMS = -10089.7014834238 0.0009971997 after 1551 LBFGS steps Proposed step size: 0.0021107348 New energy: -10089.7014877712 LBFGS step = 0.002110735 Function value and RMS = -10089.7014877712 0.0019870650 after 1552 LBFGS steps Proposed step size: 0.0022021995 New energy: -10089.7014920861 LBFGS step = 0.002202199 Function value and RMS = -10089.7014920861 0.0011014671 after 1553 LBFGS steps Proposed step size: 0.0008744688 New energy: -10089.7014943473 LBFGS step = 0.000874469 Function value and RMS = -10089.7014943473 0.0009345797 after 1554 LBFGS steps Proposed step size: 0.0038930020 New energy: -10089.7014997620 LBFGS step = 0.003893002 Function value and RMS = -10089.7014997620 0.0014988389 after 1555 LBFGS steps Proposed step size: 0.0036452708 New energy: -10089.7015027581 LBFGS step = 0.003645271 Function value and RMS = -10089.7015027581 0.0018021162 after 1556 LBFGS steps Proposed step size: 0.0004087583 New energy: -10089.7015058240 LBFGS step = 0.000408758 Function value and RMS = -10089.7015058240 0.0009006600 after 1557 LBFGS steps Proposed step size: 0.0003994760 New energy: -10089.7015088405 LBFGS step = 0.000399476 Function value and RMS = -10089.7015088405 0.0007408669 after 1558 LBFGS steps Proposed step size: 0.0014128352 New energy: -10089.7015117602 LBFGS step = 0.001412835 Function value and RMS = -10089.7015117602 0.0009513128 after 1559 LBFGS steps Proposed step size: 0.0034768610 New energy: -10089.7015145840 LBFGS step = 0.003476861 Function value and RMS = -10089.7015145840 0.0025456007 after 1560 LBFGS steps Proposed step size: 0.0023379515 New energy: -10089.7015200118 LBFGS step = 0.002337951 Function value and RMS = -10089.7015200118 0.0010033191 after 1561 LBFGS steps Proposed step size: 0.0014658802 New energy: -10089.7015228616 LBFGS step = 0.001465880 Function value and RMS = -10089.7015228616 0.0007984947 after 1562 LBFGS steps Proposed step size: 0.0022477697 New energy: -10089.7015264453 LBFGS step = 0.002247770 Function value and RMS = -10089.7015264453 0.0010102899 after 1563 LBFGS steps Proposed step size: 0.0033952470 New energy: -10089.7015309883 LBFGS step = 0.003395247 Function value and RMS = -10089.7015309883 0.0016522006 after 1564 LBFGS steps Proposed step size: 0.0037621147 New energy: -10089.7015359644 LBFGS step = 0.003762115 Function value and RMS = -10089.7015359644 0.0011309011 after 1565 LBFGS steps Proposed step size: 0.0007037189 New energy: -10089.7015396738 LBFGS step = 0.000703719 Function value and RMS = -10089.7015396738 0.0008147741 after 1566 LBFGS steps Proposed step size: 0.0013425063 New energy: -10089.7015440613 LBFGS step = 0.001342506 Function value and RMS = -10089.7015440613 0.0012816189 after 1567 LBFGS steps Proposed step size: 0.0016564750 New energy: -10089.7015470220 LBFGS step = 0.001656475 Function value and RMS = -10089.7015470220 0.0015396842 after 1568 LBFGS steps Proposed step size: 0.0014090580 New energy: -10089.7015500516 LBFGS step = 0.001409058 Function value and RMS = -10089.7015500516 0.0011131951 after 1569 LBFGS steps Proposed step size: 0.0048502014 New energy: -10089.7015559953 LBFGS step = 0.004850201 Function value and RMS = -10089.7015559953 0.0011593288 after 1570 LBFGS steps Proposed step size: 0.0018673658 New energy: -10089.7015581569 LBFGS step = 0.001867366 Function value and RMS = -10089.7015581569 0.0014222337 after 1571 LBFGS steps Proposed step size: 0.0006652128 New energy: -10089.7015607730 LBFGS step = 0.000665213 Function value and RMS = -10089.7015607730 0.0011257752 after 1572 LBFGS steps Proposed step size: 0.0036846411 New energy: -10089.7015678445 LBFGS step = 0.003684641 Function value and RMS = -10089.7015678445 0.0012891532 after 1573 LBFGS steps Proposed step size: 0.0010584028 New energy: -10089.7015702315 LBFGS step = 0.001058403 Function value and RMS = -10089.7015702315 0.0018987519 after 1574 LBFGS steps Proposed step size: 0.0002678743 New energy: -10089.7015730208 LBFGS step = 0.000267874 Function value and RMS = -10089.7015730208 0.0011922849 after 1575 LBFGS steps Proposed step size: 0.0016025589 New energy: -10089.7015790045 LBFGS step = 0.001602559 Function value and RMS = -10089.7015790045 0.0009787935 after 1576 LBFGS steps Proposed step size: 0.0014894259 New energy: -10089.7015821273 LBFGS step = 0.001489426 Function value and RMS = -10089.7015821273 0.0011351073 after 1577 LBFGS steps Proposed step size: 0.0044923975 New energy: -10089.7015890246 LBFGS step = 0.004492398 Function value and RMS = -10089.7015890246 0.0022503175 after 1578 LBFGS steps Proposed step size: 0.0048189745 New energy: -10089.7015947355 LBFGS step = 0.004818974 Function value and RMS = -10089.7015947355 0.0015475543 after 1579 LBFGS steps Proposed step size: 0.0001118580 New energy: -10089.7015982307 LBFGS step = 0.000111858 Function value and RMS = -10089.7015982307 0.0008503642 after 1580 LBFGS steps Proposed step size: 0.0007477059 New energy: -10089.7016013348 LBFGS step = 0.000747706 Function value and RMS = -10089.7016013348 0.0009610359 after 1581 LBFGS steps Proposed step size: 0.0019772579 New energy: -10089.7016049828 LBFGS step = 0.001977258 Function value and RMS = -10089.7016049828 0.0012600719 after 1582 LBFGS steps Proposed step size: 0.0050978281 New energy: -10089.7016110662 LBFGS step = 0.005097828 Function value and RMS = -10089.7016110662 0.0017685044 after 1583 LBFGS steps Proposed step size: 0.0039509607 New energy: -10089.7016160442 LBFGS step = 0.003950961 Function value and RMS = -10089.7016160442 0.0013876018 after 1584 LBFGS steps Proposed step size: 0.0018751070 New energy: -10089.7016198412 LBFGS step = 0.001875107 Function value and RMS = -10089.7016198412 0.0010302536 after 1585 LBFGS steps Proposed step size: 0.0022168141 New energy: -10089.7016242445 LBFGS step = 0.002216814 Function value and RMS = -10089.7016242445 0.0011530605 after 1586 LBFGS steps Proposed step size: 0.0029414033 New energy: -10089.7016287139 LBFGS step = 0.002941403 Function value and RMS = -10089.7016287139 0.0013377280 after 1587 LBFGS steps Proposed step size: 0.0045167678 New energy: -10089.7016327465 LBFGS step = 0.004516768 Function value and RMS = -10089.7016327465 0.0017228340 after 1588 LBFGS steps Proposed step size: 0.0006744532 New energy: -10089.7016363889 LBFGS step = 0.000674453 Function value and RMS = -10089.7016363889 0.0008457270 after 1589 LBFGS steps Proposed step size: 0.0000844882 New energy: -10089.7016384639 LBFGS step = 0.000084488 Function value and RMS = -10089.7016384639 0.0008992841 after 1590 LBFGS steps Proposed step size: 0.0010107726 New energy: -10089.7016418250 LBFGS step = 0.001010773 Function value and RMS = -10089.7016418250 0.0010894360 after 1591 LBFGS steps Proposed step size: 0.0032823449 New energy: -10089.7016436355 LBFGS step = 0.003282345 Function value and RMS = -10089.7016436355 0.0026421047 after 1592 LBFGS steps Proposed step size: 0.0009992287 New energy: -10089.7016488500 LBFGS step = 0.000999229 Function value and RMS = -10089.7016488500 0.0009972461 after 1593 LBFGS steps Proposed step size: 0.0014832316 New energy: -10089.7016514800 LBFGS step = 0.001483232 Function value and RMS = -10089.7016514800 0.0007972258 after 1594 LBFGS steps Proposed step size: 0.0022365303 New energy: -10089.7016543755 LBFGS step = 0.002236530 Function value and RMS = -10089.7016543755 0.0010233704 after 1595 LBFGS steps Proposed step size: 0.0028813040 New energy: -10089.7016591327 LBFGS step = 0.002881304 Function value and RMS = -10089.7016591327 0.0011640847 after 1596 LBFGS steps Proposed step size: 0.0065200848 New energy: -10089.7016571779 LBFGS step = 0.006520085 Function value and RMS = -10089.7016571779 0.0036364119 after 1597 LBFGS steps Proposed step size: 0.0017580475 New energy: -10089.7016665870 LBFGS step = 0.001758047 Function value and RMS = -10089.7016665870 0.0008339467 after 1598 LBFGS steps Proposed step size: 0.0004505955 New energy: -10089.7016683547 LBFGS step = 0.000450596 Function value and RMS = -10089.7016683547 0.0007163015 after 1599 LBFGS steps Proposed step size: 0.0006881810 New energy: -10089.7016718676 LBFGS step = 0.000688181 Function value and RMS = -10089.7016718676 0.0009581748 after 1600 LBFGS steps Proposed step size: 0.0022415146 New energy: -10089.7016752325 LBFGS step = 0.002241515 Function value and RMS = -10089.7016752325 0.0017693775 after 1601 LBFGS steps Proposed step size: 0.0028192837 New energy: -10089.7016795920 LBFGS step = 0.002819284 Function value and RMS = -10089.7016795920 0.0009913213 after 1602 LBFGS steps Proposed step size: 0.0028823504 New energy: -10089.7016833415 LBFGS step = 0.002882350 Function value and RMS = -10089.7016833415 0.0008312070 after 1603 LBFGS steps Proposed step size: 0.0034315425 New energy: -10089.7016874067 LBFGS step = 0.003431542 Function value and RMS = -10089.7016874067 0.0013491378 after 1604 LBFGS steps Proposed step size: 0.0031495542 New energy: -10089.7016912727 LBFGS step = 0.003149554 Function value and RMS = -10089.7016912727 0.0014739430 after 1605 LBFGS steps Proposed step size: 0.0006701150 New energy: -10089.7016949998 LBFGS step = 0.000670115 Function value and RMS = -10089.7016949998 0.0010086235 after 1606 LBFGS steps Proposed step size: 0.0008501269 New energy: -10089.7017001985 LBFGS step = 0.000850127 Function value and RMS = -10089.7017001985 0.0011914178 after 1607 LBFGS steps Proposed step size: 0.0011623792 New energy: -10089.7017027661 LBFGS step = 0.001162379 Function value and RMS = -10089.7017027661 0.0015022978 after 1608 LBFGS steps Proposed step size: 0.0008765667 New energy: -10089.7017052984 LBFGS step = 0.000876567 Function value and RMS = -10089.7017052984 0.0011215011 after 1609 LBFGS steps Proposed step size: 0.0043673272 New energy: -10089.7017115997 LBFGS step = 0.004367327 Function value and RMS = -10089.7017115997 0.0009942951 after 1610 LBFGS steps Proposed step size: 0.0018492808 New energy: -10089.7017138572 LBFGS step = 0.001849281 Function value and RMS = -10089.7017138572 0.0013629122 after 1611 LBFGS steps Proposed step size: 0.0011286360 New energy: -10089.7017167136 LBFGS step = 0.001128636 Function value and RMS = -10089.7017167136 0.0011075514 after 1612 LBFGS steps Proposed step size: 0.0036151027 New energy: -10089.7017229125 LBFGS step = 0.003615103 Function value and RMS = -10089.7017229125 0.0017811426 after 1613 LBFGS steps Proposed step size: 0.0015601749 New energy: -10089.7017257335 LBFGS step = 0.001560175 Function value and RMS = -10089.7017257335 0.0016577802 after 1614 LBFGS steps Proposed step size: 0.0004969844 New energy: -10089.7017282443 LBFGS step = 0.000496984 Function value and RMS = -10089.7017282443 0.0009522885 after 1615 LBFGS steps Proposed step size: 0.0004669640 New energy: -10089.7017319072 LBFGS step = 0.000466964 Function value and RMS = -10089.7017319072 0.0007882176 after 1616 LBFGS steps Proposed step size: 0.0019425214 New energy: -10089.7017357014 LBFGS step = 0.001942521 Function value and RMS = -10089.7017357014 0.0011102583 after 1617 LBFGS steps Proposed step size: 0.0036959175 New energy: -10089.7017415771 LBFGS step = 0.003695917 Function value and RMS = -10089.7017415771 0.0014362175 after 1618 LBFGS steps Proposed step size: 0.0077129611 New energy: -10089.7017413117 LBFGS step = 0.007712961 Function value and RMS = -10089.7017413117 0.0031755137 after 1619 LBFGS steps Proposed step size: 0.0016994797 New energy: -10089.7017492065 LBFGS step = 0.001699480 Function value and RMS = -10089.7017492065 0.0008543171 after 1620 LBFGS steps Proposed step size: 0.0001169589 New energy: -10089.7017514426 LBFGS step = 0.000116959 Function value and RMS = -10089.7017514426 0.0007896548 after 1621 LBFGS steps Proposed step size: 0.0010586904 New energy: -10089.7017554510 LBFGS step = 0.001058690 Function value and RMS = -10089.7017554510 0.0011347565 after 1622 LBFGS steps Proposed step size: 0.0027763183 New energy: -10089.7017605798 LBFGS step = 0.002776318 Function value and RMS = -10089.7017605798 0.0016013959 after 1623 LBFGS steps Proposed step size: 0.0054129767 New energy: -10089.7017649794 LBFGS step = 0.005412977 Function value and RMS = -10089.7017649794 0.0017048355 after 1624 LBFGS steps Proposed step size: 0.0007005244 New energy: -10089.7017691499 LBFGS step = 0.000700524 Function value and RMS = -10089.7017691499 0.0008119285 after 1625 LBFGS steps Proposed step size: 0.0013599603 New energy: -10089.7017722651 LBFGS step = 0.001359960 Function value and RMS = -10089.7017722651 0.0009924386 after 1626 LBFGS steps Proposed step size: 0.0017542593 New energy: -10089.7017754624 LBFGS step = 0.001754259 Function value and RMS = -10089.7017754624 0.0012160568 after 1627 LBFGS steps Proposed step size: 0.0054717085 New energy: -10089.7017788813 LBFGS step = 0.005471709 Function value and RMS = -10089.7017788813 0.0027831812 after 1628 LBFGS steps Proposed step size: 0.0012075920 New energy: -10089.7017854163 LBFGS step = 0.001207592 Function value and RMS = -10089.7017854163 0.0010310190 after 1629 LBFGS steps Proposed step size: 0.0005658693 New energy: -10089.7017883509 LBFGS step = 0.000565869 Function value and RMS = -10089.7017883509 0.0009038043 after 1630 LBFGS steps Proposed step size: 0.0014764876 New energy: -10089.7017919263 LBFGS step = 0.001476488 Function value and RMS = -10089.7017919263 0.0011241381 after 1631 LBFGS steps Proposed step size: 0.0029878530 New energy: -10089.7017970486 LBFGS step = 0.002987853 Function value and RMS = -10089.7017970486 0.0015944337 after 1632 LBFGS steps Proposed step size: 0.0049387906 New energy: -10089.7018023618 LBFGS step = 0.004938791 Function value and RMS = -10089.7018023618 0.0014092610 after 1633 LBFGS steps Proposed step size: 0.0013233846 New energy: -10089.7018066952 LBFGS step = 0.001323385 Function value and RMS = -10089.7018066952 0.0009288981 after 1634 LBFGS steps Proposed step size: 0.0018485829 New energy: -10089.7018110659 LBFGS step = 0.001848583 Function value and RMS = -10089.7018110659 0.0011737663 after 1635 LBFGS steps Proposed step size: 0.0019030180 New energy: -10089.7018146217 LBFGS step = 0.001903018 Function value and RMS = -10089.7018146217 0.0014016057 after 1636 LBFGS steps Proposed step size: 0.0035735369 New energy: -10089.7018201519 LBFGS step = 0.003573537 Function value and RMS = -10089.7018201519 0.0010802427 after 1637 LBFGS steps Proposed step size: 0.0041397518 New energy: -10089.7018232588 LBFGS step = 0.004139752 Function value and RMS = -10089.7018232588 0.0021169265 after 1638 LBFGS steps Proposed step size: 0.0009817991 New energy: -10089.7018275075 LBFGS step = 0.000981799 Function value and RMS = -10089.7018275075 0.0010132931 after 1639 LBFGS steps Proposed step size: 0.0006310478 New energy: -10089.7018301254 LBFGS step = 0.000631048 Function value and RMS = -10089.7018301254 0.0009168726 after 1640 LBFGS steps Proposed step size: 0.0018999732 New energy: -10089.7018336495 LBFGS step = 0.001899973 Function value and RMS = -10089.7018336495 0.0009832827 after 1641 LBFGS steps Proposed step size: 0.0033540056 New energy: -10089.7018361902 LBFGS step = 0.003354006 Function value and RMS = -10089.7018361902 0.0021195471 after 1642 LBFGS steps Proposed step size: 0.0016034867 New energy: -10089.7018402256 LBFGS step = 0.001603487 Function value and RMS = -10089.7018402256 0.0009726389 after 1643 LBFGS steps Proposed step size: 0.0014929836 New energy: -10089.7018431546 LBFGS step = 0.001492984 Function value and RMS = -10089.7018431546 0.0008557703 after 1644 LBFGS steps Proposed step size: 0.0022160349 New energy: -10089.7018466229 LBFGS step = 0.002216035 Function value and RMS = -10089.7018466229 0.0010953797 after 1645 LBFGS steps Proposed step size: 0.0032427776 New energy: -10089.7018512608 LBFGS step = 0.003242778 Function value and RMS = -10089.7018512608 0.0014754038 after 1646 LBFGS steps Proposed step size: 0.0052484466 New energy: -10089.7018550085 LBFGS step = 0.005248447 Function value and RMS = -10089.7018550085 0.0016313337 after 1647 LBFGS steps Proposed step size: 0.0002619988 New energy: -10089.7018588400 LBFGS step = 0.000261999 Function value and RMS = -10089.7018588400 0.0007854194 after 1648 LBFGS steps Proposed step size: 0.0001695512 New energy: -10089.7018617494 LBFGS step = 0.000169551 Function value and RMS = -10089.7018617494 0.0009444338 after 1649 LBFGS steps Proposed step size: 0.0013488957 New energy: -10089.7018648256 LBFGS step = 0.001348896 Function value and RMS = -10089.7018648256 0.0011619212 after 1650 LBFGS steps Proposed step size: 0.0048547538 New energy: -10089.7018674286 LBFGS step = 0.004854754 Function value and RMS = -10089.7018674286 0.0026707456 after 1651 LBFGS steps Proposed step size: 0.0016627422 New energy: -10089.7018732373 LBFGS step = 0.001662742 Function value and RMS = -10089.7018732373 0.0009342507 after 1652 LBFGS steps Proposed step size: 0.0014309879 New energy: -10089.7018756764 LBFGS step = 0.001430988 Function value and RMS = -10089.7018756764 0.0008118081 after 1653 LBFGS steps Proposed step size: 0.0023477790 New energy: -10089.7018787218 LBFGS step = 0.002347779 Function value and RMS = -10089.7018787218 0.0010067448 after 1654 LBFGS steps Proposed step size: 0.0032776544 New energy: -10089.7018830627 LBFGS step = 0.003277654 Function value and RMS = -10089.7018830627 0.0014210729 after 1655 LBFGS steps Proposed step size: 0.0049473336 New energy: -10089.7018871736 LBFGS step = 0.004947334 Function value and RMS = -10089.7018871736 0.0014682232 after 1656 LBFGS steps Proposed step size: 0.0001279191 New energy: -10089.7018907377 LBFGS step = 0.000127919 Function value and RMS = -10089.7018907377 0.0008138025 after 1657 LBFGS steps Proposed step size: 0.0001663386 New energy: -10089.7018941045 LBFGS step = 0.000166339 Function value and RMS = -10089.7018941045 0.0009943244 after 1658 LBFGS steps Proposed step size: 0.0013808233 New energy: -10089.7018971797 LBFGS step = 0.001380823 Function value and RMS = -10089.7018971797 0.0012039179 after 1659 LBFGS steps Proposed step size: 0.0046675446 New energy: -10089.7019013073 LBFGS step = 0.004667545 Function value and RMS = -10089.7019013073 0.0016807294 after 1660 LBFGS steps Proposed step size: 0.0022432226 New energy: -10089.7019051891 LBFGS step = 0.002243223 Function value and RMS = -10089.7019051891 0.0008838425 after 1661 LBFGS steps Proposed step size: 0.0016498201 New energy: -10089.7019075630 LBFGS step = 0.001649820 Function value and RMS = -10089.7019075630 0.0009024716 after 1662 LBFGS steps Proposed step size: 0.0022337638 New energy: -10089.7019105703 LBFGS step = 0.002233764 Function value and RMS = -10089.7019105703 0.0011146411 after 1663 LBFGS steps Proposed step size: 0.0039701266 New energy: -10089.7019135375 LBFGS step = 0.003970127 Function value and RMS = -10089.7019135375 0.0020994615 after 1664 LBFGS steps Proposed step size: 0.0006199225 New energy: -10089.7019177414 LBFGS step = 0.000619922 Function value and RMS = -10089.7019177414 0.0009398491 after 1665 LBFGS steps Proposed step size: 0.0003160269 New energy: -10089.7019201759 LBFGS step = 0.000316027 Function value and RMS = -10089.7019201759 0.0007473991 after 1666 LBFGS steps Proposed step size: 0.0008177693 New energy: -10089.7019222137 LBFGS step = 0.000817769 Function value and RMS = -10089.7019222137 0.0008919445 after 1667 LBFGS steps Proposed step size: 0.0027093201 New energy: -10089.7019254025 LBFGS step = 0.002709320 Function value and RMS = -10089.7019254025 0.0015811284 after 1668 LBFGS steps Proposed step size: 0.0029449507 New energy: -10089.7019289164 LBFGS step = 0.002944951 Function value and RMS = -10089.7019289164 0.0009543334 after 1669 LBFGS steps Proposed step size: 0.0013978776 New energy: -10089.7019311888 LBFGS step = 0.001397878 Function value and RMS = -10089.7019311888 0.0007114663 after 1670 LBFGS steps Proposed step size: 0.0022970355 New energy: -10089.7019343004 LBFGS step = 0.002297035 Function value and RMS = -10089.7019343004 0.0010162241 after 1671 LBFGS steps Proposed step size: 0.0018810661 New energy: -10089.7019367367 LBFGS step = 0.001881066 Function value and RMS = -10089.7019367367 0.0013933114 after 1672 LBFGS steps Proposed step size: 0.0012843012 New energy: -10089.7019396834 LBFGS step = 0.001284301 Function value and RMS = -10089.7019396834 0.0010745670 after 1673 LBFGS steps Proposed step size: 0.0029350602 New energy: -10089.7019439638 LBFGS step = 0.002935060 Function value and RMS = -10089.7019439638 0.0013356720 after 1674 LBFGS steps Proposed step size: 0.0011416850 New energy: -10089.7019463833 LBFGS step = 0.001141685 Function value and RMS = -10089.7019463833 0.0011231434 after 1675 LBFGS steps Proposed step size: 0.0004962286 New energy: -10089.7019482357 LBFGS step = 0.000496229 Function value and RMS = -10089.7019482357 0.0009503265 after 1676 LBFGS steps Proposed step size: 0.0038045981 New energy: -10089.7019537902 LBFGS step = 0.003804598 Function value and RMS = -10089.7019537902 0.0013543017 after 1677 LBFGS steps Proposed step size: 0.0027367331 New energy: -10089.7019562488 LBFGS step = 0.002736733 Function value and RMS = -10089.7019562488 0.0015774817 after 1678 LBFGS steps Proposed step size: 0.0004047067 New energy: -10089.7019584607 LBFGS step = 0.000404707 Function value and RMS = -10089.7019584607 0.0010123200 after 1679 LBFGS steps Proposed step size: 0.0023186025 New energy: -10089.7019629916 LBFGS step = 0.002318602 Function value and RMS = -10089.7019629916 0.0007675123 after 1680 LBFGS steps Proposed step size: 0.0017712240 New energy: -10089.7019654717 LBFGS step = 0.001771224 Function value and RMS = -10089.7019654717 0.0009119337 after 1681 LBFGS steps Proposed step size: 0.0057742919 New energy: -10089.7019656720 LBFGS step = 0.005774292 Function value and RMS = -10089.7019656720 0.0033419840 after 1682 LBFGS steps Proposed step size: 0.0003783265 New energy: -10089.7019729670 LBFGS step = 0.000378326 Function value and RMS = -10089.7019729670 0.0009313750 after 1683 LBFGS steps Proposed step size: 0.0002604909 New energy: -10089.7019750038 LBFGS step = 0.000260491 Function value and RMS = -10089.7019750038 0.0006658260 after 1684 LBFGS steps Proposed step size: 0.0017728493 New energy: -10089.7019782672 LBFGS step = 0.001772849 Function value and RMS = -10089.7019782672 0.0008986221 after 1685 LBFGS steps Proposed step size: 0.0026070164 New energy: -10089.7019823538 LBFGS step = 0.002607016 Function value and RMS = -10089.7019823538 0.0010758590 after 1686 LBFGS steps Proposed step size: 0.0081798081 New energy: -10089.7019803124 LBFGS step = 0.008179808 Function value and RMS = -10089.7019803124 0.0034880479 after 1687 LBFGS steps Proposed step size: 0.0018314963 New energy: -10089.7019889383 LBFGS step = 0.001831496 Function value and RMS = -10089.7019889383 0.0007422012 after 1688 LBFGS steps Proposed step size: 0.0000628562 New energy: -10089.7019901369 LBFGS step = 0.000062856 Function value and RMS = -10089.7019901369 0.0006492544 after 1689 LBFGS steps Proposed step size: 0.0016325303 New energy: -10089.7019933593 LBFGS step = 0.001632530 Function value and RMS = -10089.7019933593 0.0008758497 after 1690 LBFGS steps Proposed step size: 0.0029338349 New energy: -10089.7019959996 LBFGS step = 0.002933835 Function value and RMS = -10089.7019959996 0.0018760808 after 1691 LBFGS steps Proposed step size: 0.0022961134 New energy: -10089.7019995740 LBFGS step = 0.002296113 Function value and RMS = -10089.7019995740 0.0009467899 after 1692 LBFGS steps Proposed step size: 0.0022931428 New energy: -10089.7020023288 LBFGS step = 0.002293143 Function value and RMS = -10089.7020023288 0.0007430895 after 1693 LBFGS steps Proposed step size: 0.0022351587 New energy: -10089.7020048937 LBFGS step = 0.002235159 Function value and RMS = -10089.7020048937 0.0009269962 after 1694 LBFGS steps Proposed step size: 0.0037379289 New energy: -10089.7020077780 LBFGS step = 0.003737929 Function value and RMS = -10089.7020077780 0.0016456575 after 1695 LBFGS steps Proposed step size: 0.0017477368 New energy: -10089.7020112956 LBFGS step = 0.001747737 Function value and RMS = -10089.7020112956 0.0009304981 after 1696 LBFGS steps Proposed step size: 0.0009882399 New energy: -10089.7020143019 LBFGS step = 0.000988240 Function value and RMS = -10089.7020143019 0.0007744141 after 1697 LBFGS steps Proposed step size: 0.0014765732 New energy: -10089.7020172281 LBFGS step = 0.001476573 Function value and RMS = -10089.7020172281 0.0009847393 after 1698 LBFGS steps Proposed step size: 0.0027731309 New energy: -10089.7020194372 LBFGS step = 0.002773131 Function value and RMS = -10089.7020194372 0.0016195816 after 1699 LBFGS steps Proposed step size: 0.0012163715 New energy: -10089.7020223765 LBFGS step = 0.001216372 Function value and RMS = -10089.7020223765 0.0008501799 after 1700 LBFGS steps Proposed step size: 0.0019159390 New energy: -10089.7020249898 LBFGS step = 0.001915939 Function value and RMS = -10089.7020249898 0.0007999254 after 1701 LBFGS steps Proposed step size: 0.0019634860 New energy: -10089.7020274308 LBFGS step = 0.001963486 Function value and RMS = -10089.7020274308 0.0009472734 after 1702 LBFGS steps Proposed step size: 0.0039812498 New energy: -10089.7020305777 LBFGS step = 0.003981250 Function value and RMS = -10089.7020305777 0.0019065473 after 1703 LBFGS steps Proposed step size: 0.0022513250 New energy: -10089.7020345870 LBFGS step = 0.002251325 Function value and RMS = -10089.7020345870 0.0009057125 after 1704 LBFGS steps Proposed step size: 0.0006434325 New energy: -10089.7020371268 LBFGS step = 0.000643433 Function value and RMS = -10089.7020371268 0.0007784301 after 1705 LBFGS steps Proposed step size: 0.0014511109 New energy: -10089.7020405708 LBFGS step = 0.001451111 Function value and RMS = -10089.7020405708 0.0010361387 after 1706 LBFGS steps Proposed step size: 0.0032399413 New energy: -10089.7020431096 LBFGS step = 0.003239941 Function value and RMS = -10089.7020431096 0.0020278220 after 1707 LBFGS steps Proposed step size: 0.0013925602 New energy: -10089.7020465881 LBFGS step = 0.001392560 Function value and RMS = -10089.7020465881 0.0010391300 after 1708 LBFGS steps Proposed step size: 0.0022597726 New energy: -10089.7020498933 LBFGS step = 0.002259773 Function value and RMS = -10089.7020498933 0.0007721068 after 1709 LBFGS steps Proposed step size: 0.0019522474 New energy: -10089.7020520587 LBFGS step = 0.001952247 Function value and RMS = -10089.7020520587 0.0008879099 after 1710 LBFGS steps Proposed step size: 0.0033358387 New energy: -10089.7020559777 LBFGS step = 0.003335839 Function value and RMS = -10089.7020559777 0.0015923675 after 1711 LBFGS steps Proposed step size: 0.0040688774 New energy: -10089.7020601165 LBFGS step = 0.004068877 Function value and RMS = -10089.7020601165 0.0010685158 after 1712 LBFGS steps Proposed step size: 0.0006240519 New energy: -10089.7020630902 LBFGS step = 0.000624052 Function value and RMS = -10089.7020630902 0.0007832163 after 1713 LBFGS steps Proposed step size: 0.0011453037 New energy: -10089.7020667559 LBFGS step = 0.001145304 Function value and RMS = -10089.7020667559 0.0012493034 after 1714 LBFGS steps Proposed step size: 0.0017680379 New energy: -10089.7020691996 LBFGS step = 0.001768038 Function value and RMS = -10089.7020691996 0.0013776005 after 1715 LBFGS steps Proposed step size: 0.0010475912 New energy: -10089.7020714153 LBFGS step = 0.001047591 Function value and RMS = -10089.7020714153 0.0010067881 after 1716 LBFGS steps Proposed step size: 0.0045250259 New energy: -10089.7020765478 LBFGS step = 0.004525026 Function value and RMS = -10089.7020765478 0.0009794828 after 1717 LBFGS steps Proposed step size: 0.0021302506 New energy: -10089.7020786619 LBFGS step = 0.002130251 Function value and RMS = -10089.7020786619 0.0012330481 after 1718 LBFGS steps Proposed step size: 0.0018938011 New energy: -10089.7020816850 LBFGS step = 0.001893801 Function value and RMS = -10089.7020816850 0.0010940065 after 1719 LBFGS steps Proposed step size: 0.0055093210 New energy: -10089.7020847732 LBFGS step = 0.005509321 Function value and RMS = -10089.7020847732 0.0026730905 after 1720 LBFGS steps Proposed step size: 0.0007546348 New energy: -10089.7020901395 LBFGS step = 0.000754635 Function value and RMS = -10089.7020901395 0.0008889028 after 1721 LBFGS steps Proposed step size: 0.0003211030 New energy: -10089.7020918876 LBFGS step = 0.000321103 Function value and RMS = -10089.7020918876 0.0007650700 after 1722 LBFGS steps Proposed step size: 0.0020920117 New energy: -10089.7020965470 LBFGS step = 0.002092012 Function value and RMS = -10089.7020965470 0.0010875777 after 1723 LBFGS steps Proposed step size: 0.0049646905 New energy: -10089.7020963067 LBFGS step = 0.004964691 Function value and RMS = -10089.7020963067 0.0028545169 after 1724 LBFGS steps Proposed step size: 0.0001503332 New energy: -10089.7021013563 LBFGS step = 0.000150333 Function value and RMS = -10089.7021013563 0.0009578594 after 1725 LBFGS steps Proposed step size: 0.0012971762 New energy: -10089.7021032674 LBFGS step = 0.001297176 Function value and RMS = -10089.7021032674 0.0006772922 after 1726 LBFGS steps Proposed step size: 0.0032109036 New energy: -10089.7021067338 LBFGS step = 0.003210904 Function value and RMS = -10089.7021067338 0.0009383544 after 1727 LBFGS steps Proposed step size: 0.0026456512 New energy: -10089.7021102719 LBFGS step = 0.002645651 Function value and RMS = -10089.7021102719 0.0009974629 after 1728 LBFGS steps Proposed step size: 0.0071732896 New energy: -10089.7021108419 LBFGS step = 0.007173290 Function value and RMS = -10089.7021108419 0.0034712324 after 1729 LBFGS steps Proposed step size: 0.0001849315 New energy: -10089.7021186016 LBFGS step = 0.000184932 Function value and RMS = -10089.7021186016 0.0008821483 after 1730 LBFGS steps Proposed step size: 0.0005551460 New energy: -10089.7021206487 LBFGS step = 0.000555146 Function value and RMS = -10089.7021206487 0.0005982348 after 1731 LBFGS steps Proposed step size: 0.0007884616 New energy: -10089.7021232182 LBFGS step = 0.000788462 Function value and RMS = -10089.7021232182 0.0007643188 after 1732 LBFGS steps Proposed step size: 0.0015898886 New energy: -10089.7021266436 LBFGS step = 0.001589889 Function value and RMS = -10089.7021266436 0.0011120432 after 1733 LBFGS steps Proposed step size: 0.0047657220 New energy: -10089.7021299405 LBFGS step = 0.004765722 Function value and RMS = -10089.7021299405 0.0013754645 after 1734 LBFGS steps Proposed step size: 0.0011812750 New energy: -10089.7021329114 LBFGS step = 0.001181275 Function value and RMS = -10089.7021329114 0.0007373332 after 1735 LBFGS steps Proposed step size: 0.0009351677 New energy: -10089.7021347731 LBFGS step = 0.000935168 Function value and RMS = -10089.7021347731 0.0007954981 after 1736 LBFGS steps Proposed step size: 0.0014375307 New energy: -10089.7021373389 LBFGS step = 0.001437531 Function value and RMS = -10089.7021373389 0.0010010941 after 1737 LBFGS steps Proposed step size: 0.0026873885 New energy: -10089.7021400230 LBFGS step = 0.002687389 Function value and RMS = -10089.7021400230 0.0017259288 after 1738 LBFGS steps Proposed step size: 0.0006597203 New energy: -10089.7021430908 LBFGS step = 0.000659720 Function value and RMS = -10089.7021430908 0.0008040092 after 1739 LBFGS steps Proposed step size: 0.0005022538 New energy: -10089.7021452663 LBFGS step = 0.000502254 Function value and RMS = -10089.7021452663 0.0007620742 after 1740 LBFGS steps Proposed step size: 0.0009361315 New energy: -10089.7021475919 LBFGS step = 0.000936132 Function value and RMS = -10089.7021475919 0.0009170301 after 1741 LBFGS steps Proposed step size: 0.0031488942 New energy: -10089.7021501726 LBFGS step = 0.003148894 Function value and RMS = -10089.7021501726 0.0020692679 after 1742 LBFGS steps Proposed step size: 0.0011136020 New energy: -10089.7021538150 LBFGS step = 0.001113602 Function value and RMS = -10089.7021538150 0.0008614101 after 1743 LBFGS steps Proposed step size: 0.0007875557 New energy: -10089.7021556655 LBFGS step = 0.000787556 Function value and RMS = -10089.7021556655 0.0006661273 after 1744 LBFGS steps Proposed step size: 0.0013821013 New energy: -10089.7021579556 LBFGS step = 0.001382101 Function value and RMS = -10089.7021579556 0.0008884156 after 1745 LBFGS steps Proposed step size: 0.0020107386 New energy: -10089.7021611668 LBFGS step = 0.002010739 Function value and RMS = -10089.7021611668 0.0012358286 after 1746 LBFGS steps Proposed step size: 0.0036309895 New energy: -10089.7021647478 LBFGS step = 0.003630990 Function value and RMS = -10089.7021647478 0.0014112296 after 1747 LBFGS steps Proposed step size: 0.0009897726 New energy: -10089.7021679692 LBFGS step = 0.000989773 Function value and RMS = -10089.7021679692 0.0008222235 after 1748 LBFGS steps Proposed step size: 0.0005825722 New energy: -10089.7021705871 LBFGS step = 0.000582572 Function value and RMS = -10089.7021705871 0.0008868517 after 1749 LBFGS steps Proposed step size: 0.0010353291 New energy: -10089.7021730216 LBFGS step = 0.001035329 Function value and RMS = -10089.7021730216 0.0010585613 after 1750 LBFGS steps Proposed step size: 0.0029265821 New energy: -10089.7021759329 LBFGS step = 0.002926582 Function value and RMS = -10089.7021759329 0.0016861572 after 1751 LBFGS steps Proposed step size: 0.0012266501 New energy: -10089.7021791236 LBFGS step = 0.001226650 Function value and RMS = -10089.7021791236 0.0007969911 after 1752 LBFGS steps Proposed step size: 0.0009244988 New energy: -10089.7021809481 LBFGS step = 0.000924499 Function value and RMS = -10089.7021809481 0.0007530302 after 1753 LBFGS steps Proposed step size: 0.0013274484 New energy: -10089.7021832494 LBFGS step = 0.001327448 Function value and RMS = -10089.7021832494 0.0008887269 after 1754 LBFGS steps Proposed step size: 0.0023683773 New energy: -10089.7021857137 LBFGS step = 0.002368377 Function value and RMS = -10089.7021857137 0.0016987607 after 1755 LBFGS steps Proposed step size: 0.0013268105 New energy: -10089.7021889007 LBFGS step = 0.001326811 Function value and RMS = -10089.7021889007 0.0008485034 after 1756 LBFGS steps Proposed step size: 0.0006259410 New energy: -10089.7021911182 LBFGS step = 0.000625941 Function value and RMS = -10089.7021911182 0.0006922292 after 1757 LBFGS steps Proposed step size: 0.0008530802 New energy: -10089.7021934362 LBFGS step = 0.000853080 Function value and RMS = -10089.7021934362 0.0009114236 after 1758 LBFGS steps Proposed step size: 0.0017651461 New energy: -10089.7021958502 LBFGS step = 0.001765146 Function value and RMS = -10089.7021958502 0.0014804020 after 1759 LBFGS steps Proposed step size: 0.0011758727 New energy: -10089.7021986637 LBFGS step = 0.001175873 Function value and RMS = -10089.7021986637 0.0008577863 after 1760 LBFGS steps Proposed step size: 0.0014649721 New energy: -10089.7022013832 LBFGS step = 0.001464972 Function value and RMS = -10089.7022013832 0.0007075744 after 1761 LBFGS steps Proposed step size: 0.0013355974 New energy: -10089.7022033613 LBFGS step = 0.001335597 Function value and RMS = -10089.7022033613 0.0009794049 after 1762 LBFGS steps Proposed step size: 0.0017624059 New energy: -10089.7022058787 LBFGS step = 0.001762406 Function value and RMS = -10089.7022058787 0.0009652920 after 1763 LBFGS steps Proposed step size: 0.0012795698 New energy: -10089.7022086661 LBFGS step = 0.001279570 Function value and RMS = -10089.7022086661 0.0008208608 after 1764 LBFGS steps Proposed step size: 0.0016855992 New energy: -10089.7022111993 LBFGS step = 0.001685599 Function value and RMS = -10089.7022111993 0.0011576780 after 1765 LBFGS steps Proposed step size: 0.0004601566 New energy: -10089.7022133414 LBFGS step = 0.000460157 Function value and RMS = -10089.7022133414 0.0008232760 after 1766 LBFGS steps Proposed step size: 0.0004335132 New energy: -10089.7022152403 LBFGS step = 0.000433513 Function value and RMS = -10089.7022152403 0.0008138603 after 1767 LBFGS steps Proposed step size: 0.0018380774 New energy: -10089.7022182988 LBFGS step = 0.001838077 Function value and RMS = -10089.7022182988 0.0012848867 after 1768 LBFGS steps Proposed step size: 0.0021738718 New energy: -10089.7022206075 LBFGS step = 0.002173872 Function value and RMS = -10089.7022206075 0.0011764574 after 1769 LBFGS steps Proposed step size: 0.0006326714 New energy: -10089.7022224367 LBFGS step = 0.000632671 Function value and RMS = -10089.7022224367 0.0007637300 after 1770 LBFGS steps Proposed step size: 0.0017303075 New energy: -10089.7022253843 LBFGS step = 0.001730308 Function value and RMS = -10089.7022253843 0.0007562359 after 1771 LBFGS steps Proposed step size: 0.0013070777 New energy: -10089.7022272749 LBFGS step = 0.001307078 Function value and RMS = -10089.7022272749 0.0009994259 after 1772 LBFGS steps Proposed step size: 0.0024113741 New energy: -10089.7022303408 LBFGS step = 0.002411374 Function value and RMS = -10089.7022303408 0.0010154515 after 1773 LBFGS steps Proposed step size: 0.0009710346 New energy: -10089.7022326905 LBFGS step = 0.000971035 Function value and RMS = -10089.7022326905 0.0009111599 after 1774 LBFGS steps Proposed step size: 0.0005703945 New energy: -10089.7022350803 LBFGS step = 0.000570394 Function value and RMS = -10089.7022350803 0.0008328842 after 1775 LBFGS steps Proposed step size: 0.0011064424 New energy: -10089.7022376573 LBFGS step = 0.001106442 Function value and RMS = -10089.7022376573 0.0009648836 after 1776 LBFGS steps Proposed step size: 0.0022453051 New energy: -10089.7022397397 LBFGS step = 0.002245305 Function value and RMS = -10089.7022397397 0.0015285648 after 1777 LBFGS steps Proposed step size: 0.0009145438 New energy: -10089.7022422738 LBFGS step = 0.000914544 Function value and RMS = -10089.7022422738 0.0007654118 after 1778 LBFGS steps Proposed step size: 0.0012440960 New energy: -10089.7022443535 LBFGS step = 0.001244096 Function value and RMS = -10089.7022443535 0.0007419251 after 1779 LBFGS steps Proposed step size: 0.0011966884 New energy: -10089.7022462031 LBFGS step = 0.001196688 Function value and RMS = -10089.7022462031 0.0008407263 after 1780 LBFGS steps Proposed step size: 0.0024030139 New energy: -10089.7022483116 LBFGS step = 0.002403014 Function value and RMS = -10089.7022483116 0.0017867452 after 1781 LBFGS steps Proposed step size: 0.0010748344 New energy: -10089.7022512797 LBFGS step = 0.001074834 Function value and RMS = -10089.7022512797 0.0007148099 after 1782 LBFGS steps Proposed step size: 0.0001786870 New energy: -10089.7022527680 LBFGS step = 0.000178687 Function value and RMS = -10089.7022527680 0.0006058382 after 1783 LBFGS steps Proposed step size: 0.0006733202 New energy: -10089.7022548439 LBFGS step = 0.000673320 Function value and RMS = -10089.7022548439 0.0008250784 after 1784 LBFGS steps Proposed step size: 0.0017417452 New energy: -10089.7022566684 LBFGS step = 0.001741745 Function value and RMS = -10089.7022566684 0.0014299331 after 1785 LBFGS steps Proposed step size: 0.0013019095 New energy: -10089.7022590097 LBFGS step = 0.001301910 Function value and RMS = -10089.7022590097 0.0008156146 after 1786 LBFGS steps Proposed step size: 0.0017166526 New energy: -10089.7022612821 LBFGS step = 0.001716653 Function value and RMS = -10089.7022612821 0.0006220047 after 1787 LBFGS steps Proposed step size: 0.0012880071 New energy: -10089.7022629129 LBFGS step = 0.001288007 Function value and RMS = -10089.7022629129 0.0008633014 after 1788 LBFGS steps Proposed step size: 0.0017962390 New energy: -10089.7022648724 LBFGS step = 0.001796239 Function value and RMS = -10089.7022648724 0.0010378409 after 1789 LBFGS steps Proposed step size: 0.0008840960 New energy: -10089.7022670684 LBFGS step = 0.000884096 Function value and RMS = -10089.7022670684 0.0007339246 after 1790 LBFGS steps Proposed step size: 0.0008944400 New energy: -10089.7022693902 LBFGS step = 0.000894440 Function value and RMS = -10089.7022693902 0.0007363975 after 1791 LBFGS steps Proposed step size: 0.0008731132 New energy: -10089.7022711961 LBFGS step = 0.000873113 Function value and RMS = -10089.7022711961 0.0010350880 after 1792 LBFGS steps Proposed step size: 0.0009996766 New energy: -10089.7022732263 LBFGS step = 0.000999677 Function value and RMS = -10089.7022732263 0.0008357243 after 1793 LBFGS steps Proposed step size: 0.0022694658 New energy: -10089.7022758489 LBFGS step = 0.002269466 Function value and RMS = -10089.7022758489 0.0008955437 after 1794 LBFGS steps Proposed step size: 0.0018311725 New energy: -10089.7022775598 LBFGS step = 0.001831172 Function value and RMS = -10089.7022775598 0.0010117139 after 1795 LBFGS steps Proposed step size: 0.0004946942 New energy: -10089.7022789549 LBFGS step = 0.000494694 Function value and RMS = -10089.7022789549 0.0007618622 after 1796 LBFGS steps Proposed step size: 0.0018472832 New energy: -10089.7022820571 LBFGS step = 0.001847283 Function value and RMS = -10089.7022820571 0.0007364718 after 1797 LBFGS steps Proposed step size: 0.0014640450 New energy: -10089.7022837512 LBFGS step = 0.001464045 Function value and RMS = -10089.7022837512 0.0011408969 after 1798 LBFGS steps Proposed step size: 0.0012890608 New energy: -10089.7022858299 LBFGS step = 0.001289061 Function value and RMS = -10089.7022858299 0.0007768554 after 1799 LBFGS steps Proposed step size: 0.0015957497 New energy: -10089.7022881554 LBFGS step = 0.001595750 Function value and RMS = -10089.7022881554 0.0007117675 after 1800 LBFGS steps Proposed step size: 0.0015285829 New energy: -10089.7022900553 LBFGS step = 0.001528583 Function value and RMS = -10089.7022900553 0.0010556401 after 1801 LBFGS steps Proposed step size: 0.0012114773 New energy: -10089.7022921154 LBFGS step = 0.001211477 Function value and RMS = -10089.7022921154 0.0008040639 after 1802 LBFGS steps Proposed step size: 0.0016915300 New energy: -10089.7022944363 LBFGS step = 0.001691530 Function value and RMS = -10089.7022944363 0.0008101235 after 1803 LBFGS steps Proposed step size: 0.0014180084 New energy: -10089.7022959292 LBFGS step = 0.001418008 Function value and RMS = -10089.7022959292 0.0009998902 after 1804 LBFGS steps Proposed step size: 0.0005898871 New energy: -10089.7022974268 LBFGS step = 0.000589887 Function value and RMS = -10089.7022974268 0.0007682605 after 1805 LBFGS steps Proposed step size: 0.0020755453 New energy: -10089.7023006175 LBFGS step = 0.002075545 Function value and RMS = -10089.7023006175 0.0007756867 after 1806 LBFGS steps Proposed step size: 0.0018978700 New energy: -10089.7023023004 LBFGS step = 0.001897870 Function value and RMS = -10089.7023023004 0.0012205617 after 1807 LBFGS steps Proposed step size: 0.0014074149 New energy: -10089.7023043968 LBFGS step = 0.001407415 Function value and RMS = -10089.7023043968 0.0008573676 after 1808 LBFGS steps Proposed step size: 0.0023563549 New energy: -10089.7023072131 LBFGS step = 0.002356355 Function value and RMS = -10089.7023072131 0.0007649570 after 1809 LBFGS steps Proposed step size: 0.0013439379 New energy: -10089.7023085961 LBFGS step = 0.001343938 Function value and RMS = -10089.7023085961 0.0010264599 after 1810 LBFGS steps Proposed step size: 0.0006389106 New energy: -10089.7023100508 LBFGS step = 0.000638911 Function value and RMS = -10089.7023100508 0.0007901581 after 1811 LBFGS steps Proposed step size: 0.0019931107 New energy: -10089.7023133123 LBFGS step = 0.001993111 Function value and RMS = -10089.7023133123 0.0008282155 after 1812 LBFGS steps Proposed step size: 0.0016981043 New energy: -10089.7023146991 LBFGS step = 0.001698104 Function value and RMS = -10089.7023146991 0.0011988935 after 1813 LBFGS steps Proposed step size: 0.0007424866 New energy: -10089.7023164276 LBFGS step = 0.000742487 Function value and RMS = -10089.7023164276 0.0007974007 after 1814 LBFGS steps Proposed step size: 0.0020134617 New energy: -10089.7023190949 LBFGS step = 0.002013462 Function value and RMS = -10089.7023190949 0.0006757228 after 1815 LBFGS steps Proposed step size: 0.0011850383 New energy: -10089.7023206968 LBFGS step = 0.001185038 Function value and RMS = -10089.7023206968 0.0008171869 after 1816 LBFGS steps Proposed step size: 0.0027115844 New energy: -10089.7023230735 LBFGS step = 0.002711584 Function value and RMS = -10089.7023230735 0.0011004410 after 1817 LBFGS steps Proposed step size: 0.0007489581 New energy: -10089.7023250377 LBFGS step = 0.000748958 Function value and RMS = -10089.7023250377 0.0008712507 after 1818 LBFGS steps Proposed step size: 0.0001514199 New energy: -10089.7023265213 LBFGS step = 0.000151420 Function value and RMS = -10089.7023265213 0.0007289307 after 1819 LBFGS steps Proposed step size: 0.0010617986 New energy: -10089.7023288840 LBFGS step = 0.001061799 Function value and RMS = -10089.7023288840 0.0007776965 after 1820 LBFGS steps Proposed step size: 0.0023261989 New energy: -10089.7023303350 LBFGS step = 0.002326199 Function value and RMS = -10089.7023303350 0.0014906326 after 1821 LBFGS steps Proposed step size: 0.0008469731 New energy: -10089.7023323895 LBFGS step = 0.000846973 Function value and RMS = -10089.7023323895 0.0007569901 after 1822 LBFGS steps Proposed step size: 0.0014625112 New energy: -10089.7023341469 LBFGS step = 0.001462511 Function value and RMS = -10089.7023341469 0.0006224632 after 1823 LBFGS steps Proposed step size: 0.0012137734 New energy: -10089.7023356017 LBFGS step = 0.001213773 Function value and RMS = -10089.7023356017 0.0007195860 after 1824 LBFGS steps Proposed step size: 0.0024699586 New energy: -10089.7023382913 LBFGS step = 0.002469959 Function value and RMS = -10089.7023382913 0.0011780814 after 1825 LBFGS steps Proposed step size: 0.0028771179 New energy: -10089.7023403822 LBFGS step = 0.002877118 Function value and RMS = -10089.7023403822 0.0010819808 after 1826 LBFGS steps Proposed step size: 0.0002869346 New energy: -10089.7023423696 LBFGS step = 0.000286935 Function value and RMS = -10089.7023423696 0.0006126889 after 1827 LBFGS steps Proposed step size: 0.0002301683 New energy: -10089.7023445545 LBFGS step = 0.000230168 Function value and RMS = -10089.7023445545 0.0007305335 after 1828 LBFGS steps Proposed step size: 0.0012592180 New energy: -10089.7023463957 LBFGS step = 0.001259218 Function value and RMS = -10089.7023463957 0.0009083120 after 1829 LBFGS steps Proposed step size: 0.0036951987 New energy: -10089.7023487939 LBFGS step = 0.003695199 Function value and RMS = -10089.7023487939 0.0013166152 after 1830 LBFGS steps Proposed step size: 0.0014087627 New energy: -10089.7023510300 LBFGS step = 0.001408763 Function value and RMS = -10089.7023510300 0.0006690002 after 1831 LBFGS steps Proposed step size: 0.0009090842 New energy: -10089.7023524307 LBFGS step = 0.000909084 Function value and RMS = -10089.7023524307 0.0006931576 after 1832 LBFGS steps Proposed step size: 0.0014358588 New energy: -10089.7023543268 LBFGS step = 0.001435859 Function value and RMS = -10089.7023543268 0.0008323785 after 1833 LBFGS steps Proposed step size: 0.0028557802 New energy: -10089.7023553113 LBFGS step = 0.002855780 Function value and RMS = -10089.7023553113 0.0019438666 after 1834 LBFGS steps Proposed step size: 0.0000925815 New energy: -10089.7023580940 LBFGS step = 0.000092581 Function value and RMS = -10089.7023580940 0.0007011079 after 1835 LBFGS steps Proposed step size: 0.0002063135 New energy: -10089.7023592647 LBFGS step = 0.000206314 Function value and RMS = -10089.7023592647 0.0005596758 after 1836 LBFGS steps Proposed step size: 0.0008503868 New energy: -10089.7023607390 LBFGS step = 0.000850387 Function value and RMS = -10089.7023607390 0.0007166111 after 1837 LBFGS steps Proposed step size: 0.0017973273 New energy: -10089.7023632508 LBFGS step = 0.001797327 Function value and RMS = -10089.7023632508 0.0008286669 after 1838 LBFGS steps Proposed step size: 0.0047129720 New energy: -10089.7023623735 LBFGS step = 0.004712972 Function value and RMS = -10089.7023623735 0.0026728263 after 1839 LBFGS steps Proposed step size: 0.0003647243 New energy: -10089.7023674641 LBFGS step = 0.000364724 Function value and RMS = -10089.7023674641 0.0006408495 after 1840 LBFGS steps Proposed step size: 0.0001501690 New energy: -10089.7023684699 LBFGS step = 0.000150169 Function value and RMS = -10089.7023684699 0.0005266863 after 1841 LBFGS steps Proposed step size: 0.0012657581 New energy: -10089.7023704937 LBFGS step = 0.001265758 Function value and RMS = -10089.7023704937 0.0007374608 after 1842 LBFGS steps Proposed step size: 0.0018992345 New energy: -10089.7023725631 LBFGS step = 0.001899235 Function value and RMS = -10089.7023725631 0.0012839445 after 1843 LBFGS steps Proposed step size: 0.0021829497 New energy: -10089.7023752211 LBFGS step = 0.002182950 Function value and RMS = -10089.7023752211 0.0007860086 after 1844 LBFGS steps Proposed step size: 0.0018555526 New energy: -10089.7023775820 LBFGS step = 0.001855553 Function value and RMS = -10089.7023775820 0.0006474998 after 1845 LBFGS steps Proposed step size: 0.0019828018 New energy: -10089.7023793757 LBFGS step = 0.001982802 Function value and RMS = -10089.7023793757 0.0012091824 after 1846 LBFGS steps Proposed step size: 0.0008992485 New energy: -10089.7023811899 LBFGS step = 0.000899249 Function value and RMS = -10089.7023811899 0.0008093328 after 1847 LBFGS steps Proposed step size: 0.0008506081 New energy: -10089.7023831261 LBFGS step = 0.000850608 Function value and RMS = -10089.7023831261 0.0007060297 after 1848 LBFGS steps Proposed step size: 0.0016716265 New energy: -10089.7023855112 LBFGS step = 0.001671626 Function value and RMS = -10089.7023855112 0.0008520261 after 1849 LBFGS steps Proposed step size: 0.0025132249 New energy: -10089.7023870200 LBFGS step = 0.002513225 Function value and RMS = -10089.7023870200 0.0015870767 after 1850 LBFGS steps Proposed step size: 0.0006481014 New energy: -10089.7023891648 LBFGS step = 0.000648101 Function value and RMS = -10089.7023891648 0.0008450980 after 1851 LBFGS steps Proposed step size: 0.0013236859 New energy: -10089.7023914624 LBFGS step = 0.001323686 Function value and RMS = -10089.7023914624 0.0006736254 after 1852 LBFGS steps Proposed step size: 0.0014248478 New energy: -10089.7023932394 LBFGS step = 0.001424848 Function value and RMS = -10089.7023932394 0.0007837111 after 1853 LBFGS steps Proposed step size: 0.0022803050 New energy: -10089.7023959085 LBFGS step = 0.002280305 Function value and RMS = -10089.7023959085 0.0011250419 after 1854 LBFGS steps Proposed step size: 0.0034065306 New energy: -10089.7023980254 LBFGS step = 0.003406531 Function value and RMS = -10089.7023980254 0.0010484342 after 1855 LBFGS steps Proposed step size: 0.0002469173 New energy: -10089.7023998443 LBFGS step = 0.000246917 Function value and RMS = -10089.7023998443 0.0005731816 after 1856 LBFGS steps Proposed step size: 0.0000976452 New energy: -10089.7024015170 LBFGS step = 0.000097645 Function value and RMS = -10089.7024015170 0.0006959995 after 1857 LBFGS steps Proposed step size: 0.0010154516 New energy: -10089.7024032138 LBFGS step = 0.001015452 Function value and RMS = -10089.7024032138 0.0008992554 after 1858 LBFGS steps Proposed step size: 0.0026674576 New energy: -10089.7024057126 LBFGS step = 0.002667458 Function value and RMS = -10089.7024057126 0.0010623606 after 1859 LBFGS steps Proposed step size: 0.0016173147 New energy: -10089.7024078071 LBFGS step = 0.001617315 Function value and RMS = -10089.7024078071 0.0006662783 after 1860 LBFGS steps Proposed step size: 0.0016010240 New energy: -10089.7024096753 LBFGS step = 0.001601024 Function value and RMS = -10089.7024096753 0.0007402451 after 1861 LBFGS steps Proposed step size: 0.0015125406 New energy: -10089.7024114681 LBFGS step = 0.001512541 Function value and RMS = -10089.7024114681 0.0009535160 after 1862 LBFGS steps Proposed step size: 0.0020636883 New energy: -10089.7024137136 LBFGS step = 0.002063688 Function value and RMS = -10089.7024137136 0.0010071988 after 1863 LBFGS steps Proposed step size: 0.0007481738 New energy: -10089.7024155818 LBFGS step = 0.000748174 Function value and RMS = -10089.7024155818 0.0006779799 after 1864 LBFGS steps Proposed step size: 0.0006605748 New energy: -10089.7024176009 LBFGS step = 0.000660575 Function value and RMS = -10089.7024176009 0.0007167181 after 1865 LBFGS steps Proposed step size: 0.0010523047 New energy: -10089.7024192521 LBFGS step = 0.001052305 Function value and RMS = -10089.7024192521 0.0008158937 after 1866 LBFGS steps Proposed step size: 0.0026921142 New energy: -10089.7024211809 LBFGS step = 0.002692114 Function value and RMS = -10089.7024211809 0.0010885465 after 1867 LBFGS steps Proposed step size: 0.0013808178 New energy: -10089.7024230491 LBFGS step = 0.001380818 Function value and RMS = -10089.7024230491 0.0007212767 after 1868 LBFGS steps Proposed step size: 0.0006033046 New energy: -10089.7024242766 LBFGS step = 0.000603305 Function value and RMS = -10089.7024242766 0.0006722414 after 1869 LBFGS steps Proposed step size: 0.0014969097 New energy: -10089.7024264392 LBFGS step = 0.001496910 Function value and RMS = -10089.7024264392 0.0008192726 after 1870 LBFGS steps Proposed step size: 0.0021786889 New energy: -10089.7024276843 LBFGS step = 0.002178689 Function value and RMS = -10089.7024276843 0.0014877485 after 1871 LBFGS steps Proposed step size: 0.0002736762 New energy: -10089.7024296578 LBFGS step = 0.000273676 Function value and RMS = -10089.7024296578 0.0006907036 after 1872 LBFGS steps Proposed step size: 0.0007034518 New energy: -10089.7024312494 LBFGS step = 0.000703452 Function value and RMS = -10089.7024312494 0.0005946115 after 1873 LBFGS steps Proposed step size: 0.0010266740 New energy: -10089.7024324983 LBFGS step = 0.001026674 Function value and RMS = -10089.7024324983 0.0007210883 after 1874 LBFGS steps Proposed step size: 0.0024115036 New energy: -10089.7024347307 LBFGS step = 0.002411504 Function value and RMS = -10089.7024347307 0.0012411267 after 1875 LBFGS steps Proposed step size: 0.0026337352 New energy: -10089.7024368122 LBFGS step = 0.002633735 Function value and RMS = -10089.7024368122 0.0007423251 after 1876 LBFGS steps Proposed step size: 0.0001829905 New energy: -10089.7024380071 LBFGS step = 0.000182991 Function value and RMS = -10089.7024380071 0.0005190561 after 1877 LBFGS steps Proposed step size: 0.0006618432 New energy: -10089.7024399024 LBFGS step = 0.000661843 Function value and RMS = -10089.7024399024 0.0007372777 after 1878 LBFGS steps Proposed step size: 0.0012776295 New energy: -10089.7024410032 LBFGS step = 0.001277629 Function value and RMS = -10089.7024410032 0.0011657198 after 1879 LBFGS steps Proposed step size: 0.0008078268 New energy: -10089.7024424672 LBFGS step = 0.000807827 Function value and RMS = -10089.7024424672 0.0007732326 after 1880 LBFGS steps Proposed step size: 0.0021077677 New energy: -10089.7024445990 LBFGS step = 0.002107768 Function value and RMS = -10089.7024445990 0.0006083702 after 1881 LBFGS steps Proposed step size: 0.0011073059 New energy: -10089.7024458507 LBFGS step = 0.001107306 Function value and RMS = -10089.7024458507 0.0007585285 after 1882 LBFGS steps Proposed step size: 0.0023717809 New energy: -10089.7024480784 LBFGS step = 0.002371781 Function value and RMS = -10089.7024480784 0.0008066936 after 1883 LBFGS steps Proposed step size: 0.0023265566 New energy: -10089.7024500519 LBFGS step = 0.002326557 Function value and RMS = -10089.7024500519 0.0014089897 after 1884 LBFGS steps Proposed step size: 0.0006745564 New energy: -10089.7024521967 LBFGS step = 0.000674556 Function value and RMS = -10089.7024521967 0.0007295177 after 1885 LBFGS steps Proposed step size: 0.0004111534 New energy: -10089.7024539188 LBFGS step = 0.000411153 Function value and RMS = -10089.7024539188 0.0006311876 after 1886 LBFGS steps Proposed step size: 0.0009028445 New energy: -10089.7024553781 LBFGS step = 0.000902845 Function value and RMS = -10089.7024553781 0.0007377263 after 1887 LBFGS steps Proposed step size: 0.0032238982 New energy: -10089.7024564445 LBFGS step = 0.003223898 Function value and RMS = -10089.7024564445 0.0018469037 after 1888 LBFGS steps Proposed step size: 0.0009602235 New energy: -10089.7024592021 LBFGS step = 0.000960224 Function value and RMS = -10089.7024592021 0.0006829233 after 1889 LBFGS steps Proposed step size: 0.0009022307 New energy: -10089.7024603635 LBFGS step = 0.000902231 Function value and RMS = -10089.7024603635 0.0005501211 after 1890 LBFGS steps Proposed step size: 0.0015968635 New energy: -10089.7024618555 LBFGS step = 0.001596863 Function value and RMS = -10089.7024618555 0.0006935569 after 1891 LBFGS steps Proposed step size: 0.0020309454 New energy: -10089.7024641428 LBFGS step = 0.002030945 Function value and RMS = -10089.7024641428 0.0008660673 after 1892 LBFGS steps Proposed step size: 0.0042769636 New energy: -10089.7024652828 LBFGS step = 0.004276964 Function value and RMS = -10089.7024652828 0.0016402105 after 1893 LBFGS steps Proposed step size: 0.0004456242 New energy: -10089.7024677955 LBFGS step = 0.000445624 Function value and RMS = -10089.7024677955 0.0005901741 after 1894 LBFGS steps Proposed step size: 0.0001901734 New energy: -10089.7024690574 LBFGS step = 0.000190173 Function value and RMS = -10089.7024690574 0.0006133776 after 1895 LBFGS steps Proposed step size: 0.0008307895 New energy: -10089.7024707701 LBFGS step = 0.000830789 Function value and RMS = -10089.7024707701 0.0007907780 after 1896 LBFGS steps Proposed step size: 0.0026065753 New energy: -10089.7024724651 LBFGS step = 0.002606575 Function value and RMS = -10089.7024724651 0.0016756959 after 1897 LBFGS steps Proposed step size: 0.0019410901 New energy: -10089.7024751175 LBFGS step = 0.001941090 Function value and RMS = -10089.7024751175 0.0007582706 after 1898 LBFGS steps Proposed step size: 0.0019152071 New energy: -10089.7024769122 LBFGS step = 0.001915207 Function value and RMS = -10089.7024769122 0.0006001103 after 1899 LBFGS steps Proposed step size: 0.0021187844 New energy: -10089.7024786621 LBFGS step = 0.002118784 Function value and RMS = -10089.7024786621 0.0007828148 after 1900 LBFGS steps Proposed step size: 0.0027068495 New energy: -10089.7024808954 LBFGS step = 0.002706850 Function value and RMS = -10089.7024808954 0.0012273145 after 1901 LBFGS steps Proposed step size: 0.0026307175 New energy: -10089.7024834668 LBFGS step = 0.002630718 Function value and RMS = -10089.7024834668 0.0008346110 after 1902 LBFGS steps Proposed step size: 0.0002967983 New energy: -10089.7024853798 LBFGS step = 0.000296798 Function value and RMS = -10089.7024853798 0.0005841041 after 1903 LBFGS steps Proposed step size: 0.0005610465 New energy: -10089.7024875171 LBFGS step = 0.000561046 Function value and RMS = -10089.7024875171 0.0009167357 after 1904 LBFGS steps Proposed step size: 0.0011510848 New energy: -10089.7024889309 LBFGS step = 0.001151085 Function value and RMS = -10089.7024889309 0.0010851304 after 1905 LBFGS steps Proposed step size: 0.0011944963 New energy: -10089.7024905002 LBFGS step = 0.001194496 Function value and RMS = -10089.7024905002 0.0007919893 after 1906 LBFGS steps Proposed step size: 0.0043869405 New energy: -10089.7024934227 LBFGS step = 0.004386941 Function value and RMS = -10089.7024934227 0.0008227640 after 1907 LBFGS steps Proposed step size: 0.0015116759 New energy: -10089.7024947377 LBFGS step = 0.001511676 Function value and RMS = -10089.7024947377 0.0009896816 after 1908 LBFGS steps Proposed step size: 0.0008005366 New energy: -10089.7024961673 LBFGS step = 0.000800537 Function value and RMS = -10089.7024961673 0.0008833604 after 1909 LBFGS steps Proposed step size: 0.0037479476 New energy: -10089.7024985189 LBFGS step = 0.003747948 Function value and RMS = -10089.7024985189 0.0020625558 after 1910 LBFGS steps Proposed step size: 0.0004358605 New energy: -10089.7025013464 LBFGS step = 0.000435860 Function value and RMS = -10089.7025013464 0.0008011631 after 1911 LBFGS steps Proposed step size: 0.0003131162 New energy: -10089.7025022320 LBFGS step = 0.000313116 Function value and RMS = -10089.7025022320 0.0005576690 after 1912 LBFGS steps Proposed step size: 0.0008237627 New energy: -10089.7025044085 LBFGS step = 0.000823763 Function value and RMS = -10089.7025044085 0.0004702722 after 1913 LBFGS steps Proposed step size: 0.0021036331 New energy: -10089.7025059108 LBFGS step = 0.002103633 Function value and RMS = -10089.7025059108 0.0010998497 after 1914 LBFGS steps Proposed step size: 0.0017858221 New energy: -10089.7025074856 LBFGS step = 0.001785822 Function value and RMS = -10089.7025074856 0.0006828776 after 1915 LBFGS steps Proposed step size: 0.0018585749 New energy: -10089.7025091322 LBFGS step = 0.001858575 Function value and RMS = -10089.7025091322 0.0005703562 after 1916 LBFGS steps Proposed step size: 0.0020280045 New energy: -10089.7025110181 LBFGS step = 0.002028004 Function value and RMS = -10089.7025110181 0.0008791196 after 1917 LBFGS steps Proposed step size: 0.0013065955 New energy: -10089.7025124822 LBFGS step = 0.001306595 Function value and RMS = -10089.7025124822 0.0009812063 after 1918 LBFGS steps Proposed step size: 0.0002537149 New energy: -10089.7025137944 LBFGS step = 0.000253715 Function value and RMS = -10089.7025137944 0.0006426459 after 1919 LBFGS steps Proposed step size: 0.0003563823 New energy: -10089.7025158228 LBFGS step = 0.000356382 Function value and RMS = -10089.7025158228 0.0006620712 after 1920 LBFGS steps Proposed step size: 0.0008597798 New energy: -10089.7025171807 LBFGS step = 0.000859780 Function value and RMS = -10089.7025171807 0.0008878695 after 1921 LBFGS steps Proposed step size: 0.0023455718 New energy: -10089.7025195453 LBFGS step = 0.002345572 Function value and RMS = -10089.7025195453 0.0008270219 after 1922 LBFGS steps Proposed step size: 0.0035265931 New energy: -10089.7025208864 LBFGS step = 0.003526593 Function value and RMS = -10089.7025208864 0.0017565624 after 1923 LBFGS steps Proposed step size: 0.0013062081 New energy: -10089.7025236487 LBFGS step = 0.001306208 Function value and RMS = -10089.7025236487 0.0006490363 after 1924 LBFGS steps Proposed step size: 0.0005212818 New energy: -10089.7025248259 LBFGS step = 0.000521282 Function value and RMS = -10089.7025248259 0.0005395226 after 1925 LBFGS steps Proposed step size: 0.0007582188 New energy: -10089.7025263058 LBFGS step = 0.000758219 Function value and RMS = -10089.7025263058 0.0006607071 after 1926 LBFGS steps Proposed step size: 0.0014713154 New energy: -10089.7025277885 LBFGS step = 0.001471315 Function value and RMS = -10089.7025277885 0.0014294309 after 1927 LBFGS steps Proposed step size: 0.0009758109 New energy: -10089.7025300097 LBFGS step = 0.000975811 Function value and RMS = -10089.7025300097 0.0007223943 after 1928 LBFGS steps Proposed step size: 0.0010363147 New energy: -10089.7025320129 LBFGS step = 0.001036315 Function value and RMS = -10089.7025320129 0.0005631986 after 1929 LBFGS steps Proposed step size: 0.0013009049 New energy: -10089.7025335627 LBFGS step = 0.001300905 Function value and RMS = -10089.7025335627 0.0007240336 after 1930 LBFGS steps Proposed step size: 0.0025887989 New energy: -10089.7025347436 LBFGS step = 0.002588799 Function value and RMS = -10089.7025347436 0.0016139405 after 1931 LBFGS steps Proposed step size: 0.0004694559 New energy: -10089.7025368968 LBFGS step = 0.000469456 Function value and RMS = -10089.7025368968 0.0006777309 after 1932 LBFGS steps Proposed step size: 0.0006172902 New energy: -10089.7025382686 LBFGS step = 0.000617290 Function value and RMS = -10089.7025382686 0.0005448063 after 1933 LBFGS steps Proposed step size: 0.0010398003 New energy: -10089.7025396191 LBFGS step = 0.001039800 Function value and RMS = -10089.7025396191 0.0006927488 after 1934 LBFGS steps Proposed step size: 0.0017487304 New energy: -10089.7025418133 LBFGS step = 0.001748730 Function value and RMS = -10089.7025418133 0.0008075559 after 1935 LBFGS steps Proposed step size: 0.0043737832 New energy: -10089.7025408456 LBFGS step = 0.004373783 Function value and RMS = -10089.7025408456 0.0023856150 after 1936 LBFGS steps Proposed step size: 0.0011421950 New energy: -10089.7025449667 LBFGS step = 0.001142195 Function value and RMS = -10089.7025449667 0.0005394012 after 1937 LBFGS steps Proposed step size: 0.0000582986 New energy: -10089.7025457202 LBFGS step = 0.000058299 Function value and RMS = -10089.7025457202 0.0004669050 after 1938 LBFGS steps Proposed step size: 0.0008804722 New energy: -10089.7025473807 LBFGS step = 0.000880472 Function value and RMS = -10089.7025473807 0.0006527259 after 1939 LBFGS steps Proposed step size: 0.0016939462 New energy: -10089.7025488149 LBFGS step = 0.001693946 Function value and RMS = -10089.7025488149 0.0012886336 after 1940 LBFGS steps Proposed step size: 0.0016963465 New energy: -10089.7025506627 LBFGS step = 0.001696346 Function value and RMS = -10089.7025506627 0.0006832218 after 1941 LBFGS steps Proposed step size: 0.0016103003 New energy: -10089.7025521751 LBFGS step = 0.001610300 Function value and RMS = -10089.7025521751 0.0005330564 after 1942 LBFGS steps Proposed step size: 0.0015732042 New energy: -10089.7025535516 LBFGS step = 0.001573204 Function value and RMS = -10089.7025535516 0.0006728841 after 1943 LBFGS steps Proposed step size: 0.0025048212 New energy: -10089.7025549868 LBFGS step = 0.002504821 Function value and RMS = -10089.7025549868 0.0012628923 after 1944 LBFGS steps Proposed step size: 0.0010249280 New energy: -10089.7025568951 LBFGS step = 0.001024928 Function value and RMS = -10089.7025568951 0.0007081184 after 1945 LBFGS steps Proposed step size: 0.0005856300 New energy: -10089.7025585007 LBFGS step = 0.000585630 Function value and RMS = -10089.7025585007 0.0005824427 after 1946 LBFGS steps Proposed step size: 0.0008891580 New energy: -10089.7025599983 LBFGS step = 0.000889158 Function value and RMS = -10089.7025599983 0.0006730485 after 1947 LBFGS steps Proposed step size: 0.0019184512 New energy: -10089.7025612015 LBFGS step = 0.001918451 Function value and RMS = -10089.7025612015 0.0013386170 after 1948 LBFGS steps Proposed step size: 0.0008103568 New energy: -10089.7025628267 LBFGS step = 0.000810357 Function value and RMS = -10089.7025628267 0.0006178755 after 1949 LBFGS steps Proposed step size: 0.0009074544 New energy: -10089.7025639294 LBFGS step = 0.000907454 Function value and RMS = -10089.7025639294 0.0005201231 after 1950 LBFGS steps Proposed step size: 0.0011593028 New energy: -10089.7025650740 LBFGS step = 0.001159303 Function value and RMS = -10089.7025650740 0.0006147806 after 1951 LBFGS steps Proposed step size: 0.0017892442 New energy: -10089.7025666051 LBFGS step = 0.001789244 Function value and RMS = -10089.7025666051 0.0009583116 after 1952 LBFGS steps Proposed step size: 0.0019934649 New energy: -10089.7025679247 LBFGS step = 0.001993465 Function value and RMS = -10089.7025679247 0.0006812415 after 1953 LBFGS steps Proposed step size: 0.0002080619 New energy: -10089.7025691280 LBFGS step = 0.000208062 Function value and RMS = -10089.7025691280 0.0004729917 after 1954 LBFGS steps Proposed step size: 0.0004234263 New energy: -10089.7025704058 LBFGS step = 0.000423426 Function value and RMS = -10089.7025704058 0.0006836606 after 1955 LBFGS steps Proposed step size: 0.0008388127 New energy: -10089.7025713893 LBFGS step = 0.000838813 Function value and RMS = -10089.7025713893 0.0008631807 after 1956 LBFGS steps Proposed step size: 0.0008843666 New energy: -10089.7025724826 LBFGS step = 0.000884367 Function value and RMS = -10089.7025724826 0.0006899983 after 1957 LBFGS steps Proposed step size: 0.0031107857 New energy: -10089.7025749302 LBFGS step = 0.003110786 Function value and RMS = -10089.7025749302 0.0008846386 after 1958 LBFGS steps Proposed step size: 0.0019622252 New energy: -10089.7025758224 LBFGS step = 0.001962225 Function value and RMS = -10089.7025758224 0.0011419959 after 1959 LBFGS steps Proposed step size: 0.0001770438 New energy: -10089.7025768943 LBFGS step = 0.000177044 Function value and RMS = -10089.7025768943 0.0006594287 after 1960 LBFGS steps Proposed step size: 0.0003840479 New energy: -10089.7025786750 LBFGS step = 0.000384048 Function value and RMS = -10089.7025786750 0.0005448681 after 1961 LBFGS steps Proposed step size: 0.0008676026 New energy: -10089.7025797963 LBFGS step = 0.000867603 Function value and RMS = -10089.7025797963 0.0006484635 after 1962 LBFGS steps Proposed step size: 0.0020248481 New energy: -10089.7025821796 LBFGS step = 0.002024848 Function value and RMS = -10089.7025821796 0.0007042783 after 1963 LBFGS steps Proposed step size: 0.0049196721 New energy: -10089.7025759015 LBFGS step = 0.004919672 Function value and RMS = -10089.7025759015 0.0037498281 after 1964 LBFGS steps Proposed step size: 0.0019111866 New energy: -10089.7025845889 LBFGS step = 0.001911187 Function value and RMS = -10089.7025845889 0.0005207857 after 1965 LBFGS steps Proposed step size: 0.0001212915 New energy: -10089.7025850844 LBFGS step = 0.000121292 Function value and RMS = -10089.7025850844 0.0004266336 after 1966 LBFGS steps Proposed step size: 0.0012373130 New energy: -10089.7025866574 LBFGS step = 0.001237313 Function value and RMS = -10089.7025866574 0.0005408880 after 1967 LBFGS steps Proposed step size: 0.0014633221 New energy: -10089.7025877899 LBFGS step = 0.001463322 Function value and RMS = -10089.7025877899 0.0010112950 after 1968 LBFGS steps Proposed step size: 0.0013954800 New energy: -10089.7025891840 LBFGS step = 0.001395480 Function value and RMS = -10089.7025891840 0.0005868524 after 1969 LBFGS steps Proposed step size: 0.0011167183 New energy: -10089.7025905401 LBFGS step = 0.001116718 Function value and RMS = -10089.7025905401 0.0004771522 after 1970 LBFGS steps Proposed step size: 0.0013061490 New energy: -10089.7025917461 LBFGS step = 0.001306149 Function value and RMS = -10089.7025917461 0.0008067313 after 1971 LBFGS steps Proposed step size: 0.0011084025 New energy: -10089.7025929643 LBFGS step = 0.001108402 Function value and RMS = -10089.7025929643 0.0007054424 after 1972 LBFGS steps Proposed step size: 0.0007822408 New energy: -10089.7025941340 LBFGS step = 0.000782241 Function value and RMS = -10089.7025941340 0.0005593988 after 1973 LBFGS steps Proposed step size: 0.0018420594 New energy: -10089.7025954314 LBFGS step = 0.001842059 Function value and RMS = -10089.7025954314 0.0009751364 after 1974 LBFGS steps Proposed step size: 0.0006613335 New energy: -10089.7025966877 LBFGS step = 0.000661334 Function value and RMS = -10089.7025966877 0.0006601369 after 1975 LBFGS steps Proposed step size: 0.0004915541 New energy: -10089.7025976256 LBFGS step = 0.000491554 Function value and RMS = -10089.7025976256 0.0006111408 after 1976 LBFGS steps Proposed step size: 0.0018874908 New energy: -10089.7025993727 LBFGS step = 0.001887491 Function value and RMS = -10089.7025993727 0.0008053686 after 1977 LBFGS steps Proposed step size: 0.0018457243 New energy: -10089.7026000442 LBFGS step = 0.001845724 Function value and RMS = -10089.7026000442 0.0011879018 after 1978 LBFGS steps Proposed step size: 0.0000441550 New energy: -10089.7026011087 LBFGS step = 0.000044155 Function value and RMS = -10089.7026011087 0.0005753684 after 1979 LBFGS steps Proposed step size: 0.0005061535 New energy: -10089.7026022682 LBFGS step = 0.000506154 Function value and RMS = -10089.7026022682 0.0004605616 after 1980 LBFGS steps Proposed step size: 0.0009613693 New energy: -10089.7026031585 LBFGS step = 0.000961369 Function value and RMS = -10089.7026031585 0.0005795723 after 1981 LBFGS steps Proposed step size: 0.0015636204 New energy: -10089.7026049178 LBFGS step = 0.001563620 Function value and RMS = -10089.7026049178 0.0006033868 after 1982 LBFGS steps Proposed step size: 0.0034716244 New energy: -10089.7026012400 LBFGS step = 0.003471624 Function value and RMS = -10089.7026012400 0.0031262445 after 1983 LBFGS steps Proposed step size: 0.0008834434 New energy: -10089.7026071427 LBFGS step = 0.000883443 Function value and RMS = -10089.7026071427 0.0005030384 after 1984 LBFGS steps Proposed step size: 0.0000279686 New energy: -10089.7026075916 LBFGS step = 0.000027969 Function value and RMS = -10089.7026075916 0.0003877806 after 1985 LBFGS steps Proposed step size: 0.0007369761 New energy: -10089.7026090696 LBFGS step = 0.000736976 Function value and RMS = -10089.7026090696 0.0005065055 after 1986 LBFGS steps Proposed step size: 0.0010985215 New energy: -10089.7026104201 LBFGS step = 0.001098522 Function value and RMS = -10089.7026104201 0.0007584739 after 1987 LBFGS steps Proposed step size: 0.0024384286 New energy: -10089.7026121365 LBFGS step = 0.002438429 Function value and RMS = -10089.7026121365 0.0007874649 after 1988 LBFGS steps Proposed step size: 0.0007103814 New energy: -10089.7026135540 LBFGS step = 0.000710381 Function value and RMS = -10089.7026135540 0.0005239370 after 1989 LBFGS steps Proposed step size: 0.0008581729 New energy: -10089.7026148792 LBFGS step = 0.000858173 Function value and RMS = -10089.7026148792 0.0006125693 after 1990 LBFGS steps Proposed step size: 0.0009998173 New energy: -10089.7026158525 LBFGS step = 0.000999817 Function value and RMS = -10089.7026158525 0.0008746528 after 1991 LBFGS steps Proposed step size: 0.0009236496 New energy: -10089.7026170949 LBFGS step = 0.000923650 Function value and RMS = -10089.7026170949 0.0005501486 after 1992 LBFGS steps Proposed step size: 0.0012664223 New energy: -10089.7026186110 LBFGS step = 0.001266422 Function value and RMS = -10089.7026186110 0.0005295352 after 1993 LBFGS steps Proposed step size: 0.0013064331 New energy: -10089.7026195750 LBFGS step = 0.001306433 Function value and RMS = -10089.7026195750 0.0007936171 after 1994 LBFGS steps Proposed step size: 0.0009338323 New energy: -10089.7026207838 LBFGS step = 0.000933832 Function value and RMS = -10089.7026207838 0.0006028216 after 1995 LBFGS steps Proposed step size: 0.0010643499 New energy: -10089.7026221510 LBFGS step = 0.001064350 Function value and RMS = -10089.7026221510 0.0005497492 after 1996 LBFGS steps Proposed step size: 0.0012657823 New energy: -10089.7026231885 LBFGS step = 0.001265782 Function value and RMS = -10089.7026231885 0.0009840725 after 1997 LBFGS steps Proposed step size: 0.0004783766 New energy: -10089.7026243070 LBFGS step = 0.000478377 Function value and RMS = -10089.7026243070 0.0006105912 after 1998 LBFGS steps Proposed step size: 0.0007566143 New energy: -10089.7026255736 LBFGS step = 0.000756614 Function value and RMS = -10089.7026255736 0.0005712557 after 1999 LBFGS steps Proposed step size: 0.0010736804 New energy: -10089.7026267257 LBFGS step = 0.001073680 Function value and RMS = -10089.7026267257 0.0006109544 after 2000 LBFGS steps Proposed step size: 0.0020224997 New energy: -10089.7026278917 LBFGS step = 0.002022500 Function value and RMS = -10089.7026278917 0.0011873629 after 2001 LBFGS steps Proposed step size: 0.0011411656 New energy: -10089.7026294162 LBFGS step = 0.001141166 Function value and RMS = -10089.7026294162 0.0005700382 after 2002 LBFGS steps Proposed step size: 0.0004579616 New energy: -10089.7026304333 LBFGS step = 0.000457962 Function value and RMS = -10089.7026304333 0.0004765579 after 2003 LBFGS steps Proposed step size: 0.0007521400 New energy: -10089.7026314372 LBFGS step = 0.000752140 Function value and RMS = -10089.7026314372 0.0005705136 after 2004 LBFGS steps Proposed step size: 0.0012551049 New energy: -10089.7026321134 LBFGS step = 0.001255105 Function value and RMS = -10089.7026321134 0.0011203236 after 2005 LBFGS steps Proposed step size: 0.0002768318 New energy: -10089.7026332188 LBFGS step = 0.000276832 Function value and RMS = -10089.7026332188 0.0005462657 after 2006 LBFGS steps Proposed step size: 0.0006113180 New energy: -10089.7026342209 LBFGS step = 0.000611318 Function value and RMS = -10089.7026342209 0.0004658382 after 2007 LBFGS steps Proposed step size: 0.0008051778 New energy: -10089.7026350908 LBFGS step = 0.000805178 Function value and RMS = -10089.7026350908 0.0005680354 after 2008 LBFGS steps Proposed step size: 0.0015363068 New energy: -10089.7026367299 LBFGS step = 0.001536307 Function value and RMS = -10089.7026367299 0.0007535976 after 2009 LBFGS steps Proposed step size: 0.0031020392 New energy: -10089.7026371527 LBFGS step = 0.003102039 Function value and RMS = -10089.7026371527 0.0014343391 after 2010 LBFGS steps Proposed step size: 0.0006125292 New energy: -10089.7026390610 LBFGS step = 0.000612529 Function value and RMS = -10089.7026390610 0.0004390817 after 2011 LBFGS steps Proposed step size: 0.0001006430 New energy: -10089.7026395751 LBFGS step = 0.000100643 Function value and RMS = -10089.7026395751 0.0004279324 after 2012 LBFGS steps Proposed step size: 0.0004924447 New energy: -10089.7026406368 LBFGS step = 0.000492445 Function value and RMS = -10089.7026406368 0.0005687077 after 2013 LBFGS steps Proposed step size: 0.0014615960 New energy: -10089.7026418168 LBFGS step = 0.001461596 Function value and RMS = -10089.7026418168 0.0011779757 after 2014 LBFGS steps Proposed step size: 0.0014472174 New energy: -10089.7026434308 LBFGS step = 0.001447217 Function value and RMS = -10089.7026434308 0.0006116839 after 2015 LBFGS steps Proposed step size: 0.0012470733 New energy: -10089.7026445298 LBFGS step = 0.001247073 Function value and RMS = -10089.7026445298 0.0004849062 after 2016 LBFGS steps Proposed step size: 0.0015735423 New energy: -10089.7026459295 LBFGS step = 0.001573542 Function value and RMS = -10089.7026459295 0.0006183340 after 2017 LBFGS steps Proposed step size: 0.0018151942 New energy: -10089.7026468012 LBFGS step = 0.001815194 Function value and RMS = -10089.7026468012 0.0012055959 after 2018 LBFGS steps Proposed step size: 0.0005495179 New energy: -10089.7026482355 LBFGS step = 0.000549518 Function value and RMS = -10089.7026482355 0.0006279113 after 2019 LBFGS steps Proposed step size: 0.0003492491 New energy: -10089.7026494117 LBFGS step = 0.000349249 Function value and RMS = -10089.7026494117 0.0005052363 after 2020 LBFGS steps Proposed step size: 0.0005464887 New energy: -10089.7026504539 LBFGS step = 0.000546489 Function value and RMS = -10089.7026504539 0.0005888877 after 2021 LBFGS steps Proposed step size: 0.0015379630 New energy: -10089.7026520083 LBFGS step = 0.001537963 Function value and RMS = -10089.7026520083 0.0008020744 after 2022 LBFGS steps Proposed step size: 0.0026966502 New energy: -10089.7026530588 LBFGS step = 0.002696650 Function value and RMS = -10089.7026530588 0.0013204854 after 2023 LBFGS steps Proposed step size: 0.0000616711 New energy: -10089.7026547361 LBFGS step = 0.000061671 Function value and RMS = -10089.7026547361 0.0004882343 after 2024 LBFGS steps Proposed step size: 0.0003380362 New energy: -10089.7026555175 LBFGS step = 0.000338036 Function value and RMS = -10089.7026555175 0.0004772249 after 2025 LBFGS steps Proposed step size: 0.0008483983 New energy: -10089.7026566798 LBFGS step = 0.000848398 Function value and RMS = -10089.7026566798 0.0006059335 after 2026 LBFGS steps Proposed step size: 0.0017557509 New energy: -10089.7026579985 LBFGS step = 0.001755751 Function value and RMS = -10089.7026579985 0.0011246087 after 2027 LBFGS steps Proposed step size: 0.0016699455 New energy: -10089.7026595632 LBFGS step = 0.001669945 Function value and RMS = -10089.7026595632 0.0005983355 after 2028 LBFGS steps Proposed step size: 0.0005942280 New energy: -10089.7026605438 LBFGS step = 0.000594228 Function value and RMS = -10089.7026605438 0.0004743148 after 2029 LBFGS steps Proposed step size: 0.0011530195 New energy: -10089.7026620144 LBFGS step = 0.001153019 Function value and RMS = -10089.7026620144 0.0007326530 after 2030 LBFGS steps Proposed step size: 0.0014576976 New energy: -10089.7026629793 LBFGS step = 0.001457698 Function value and RMS = -10089.7026629793 0.0010375302 after 2031 LBFGS steps Proposed step size: 0.0007675355 New energy: -10089.7026642906 LBFGS step = 0.000767535 Function value and RMS = -10089.7026642906 0.0006931078 after 2032 LBFGS steps Proposed step size: 0.0016871501 New energy: -10089.7026660228 LBFGS step = 0.001687150 Function value and RMS = -10089.7026660228 0.0005254879 after 2033 LBFGS steps Proposed step size: 0.0009397070 New energy: -10089.7026667790 LBFGS step = 0.000939707 Function value and RMS = -10089.7026667790 0.0006977853 after 2034 LBFGS steps Proposed step size: 0.0012855647 New energy: -10089.7026680512 LBFGS step = 0.001285565 Function value and RMS = -10089.7026680512 0.0006800743 after 2035 LBFGS steps Proposed step size: 0.0027566140 New energy: -10089.7026699428 LBFGS step = 0.002756614 Function value and RMS = -10089.7026699428 0.0012730444 after 2036 LBFGS steps Proposed step size: 0.0018883939 New energy: -10089.7026717504 LBFGS step = 0.001888394 Function value and RMS = -10089.7026717504 0.0006240755 after 2037 LBFGS steps Proposed step size: 0.0003843279 New energy: -10089.7026725877 LBFGS step = 0.000384328 Function value and RMS = -10089.7026725877 0.0004597412 after 2038 LBFGS steps Proposed step size: 0.0001323620 New energy: -10089.7026741412 LBFGS step = 0.000132362 Function value and RMS = -10089.7026741412 0.0006162924 after 2039 LBFGS steps Proposed step size: 0.0016324949 New energy: -10089.7026752122 LBFGS step = 0.001632495 Function value and RMS = -10089.7026752122 0.0012968849 after 2040 LBFGS steps Proposed step size: 0.0010017757 New energy: -10089.7026767731 LBFGS step = 0.001001776 Function value and RMS = -10089.7026767731 0.0007111793 after 2041 LBFGS steps Proposed step size: 0.0026235353 New energy: -10089.7026786506 LBFGS step = 0.002623535 Function value and RMS = -10089.7026786506 0.0005554852 after 2042 LBFGS steps Proposed step size: 0.0015671461 New energy: -10089.7026797682 LBFGS step = 0.001567146 Function value and RMS = -10089.7026797682 0.0006317532 after 2043 LBFGS steps Proposed step size: 0.0037067858 New energy: -10089.7026811605 LBFGS step = 0.003706786 Function value and RMS = -10089.7026811605 0.0018005435 after 2044 LBFGS steps Proposed step size: 0.0011581187 New energy: -10089.7026837841 LBFGS step = 0.001158119 Function value and RMS = -10089.7026837841 0.0006008676 after 2045 LBFGS steps Proposed step size: 0.0003615281 New energy: -10089.7026847079 LBFGS step = 0.000361528 Function value and RMS = -10089.7026847079 0.0004775751 after 2046 LBFGS steps Proposed step size: 0.0002431198 New energy: -10089.7026861198 LBFGS step = 0.000243120 Function value and RMS = -10089.7026861198 0.0005933074 after 2047 LBFGS steps Proposed step size: 0.0017295224 New energy: -10089.7026875215 LBFGS step = 0.001729522 Function value and RMS = -10089.7026875215 0.0011905794 after 2048 LBFGS steps Proposed step size: 0.0016427272 New energy: -10089.7026892500 LBFGS step = 0.001642727 Function value and RMS = -10089.7026892500 0.0006255516 after 2049 LBFGS steps Proposed step size: 0.0018269817 New energy: -10089.7026905911 LBFGS step = 0.001826982 Function value and RMS = -10089.7026905911 0.0004717191 after 2050 LBFGS steps Proposed step size: 0.0020570641 New energy: -10089.7026917608 LBFGS step = 0.002057064 Function value and RMS = -10089.7026917608 0.0006876920 after 2051 LBFGS steps Proposed step size: 0.0019476704 New energy: -10089.7026932202 LBFGS step = 0.001947670 Function value and RMS = -10089.7026932202 0.0008230231 after 2052 LBFGS steps Proposed step size: 0.0008584568 New energy: -10089.7026947439 LBFGS step = 0.000858457 Function value and RMS = -10089.7026947439 0.0006208816 after 2053 LBFGS steps Proposed step size: 0.0013237632 New energy: -10089.7026963467 LBFGS step = 0.001323763 Function value and RMS = -10089.7026963467 0.0009958633 after 2054 LBFGS steps Proposed step size: 0.0003787216 New energy: -10089.7026975686 LBFGS step = 0.000378722 Function value and RMS = -10089.7026975686 0.0007589679 after 2055 LBFGS steps Proposed step size: 0.0001875656 New energy: -10089.7026983686 LBFGS step = 0.000187566 Function value and RMS = -10089.7026983686 0.0005939021 after 2056 LBFGS steps Proposed step size: 0.0025478085 New energy: -10089.7027006019 LBFGS step = 0.002547808 Function value and RMS = -10089.7027006019 0.0007385315 after 2057 LBFGS steps Proposed step size: 0.0020825326 New energy: -10089.7027013041 LBFGS step = 0.002082533 Function value and RMS = -10089.7027013041 0.0012143439 after 2058 LBFGS steps Proposed step size: 0.0002149610 New energy: -10089.7027023770 LBFGS step = 0.000214961 Function value and RMS = -10089.7027023770 0.0006338546 after 2059 LBFGS steps Proposed step size: 0.0009814703 New energy: -10089.7027037311 LBFGS step = 0.000981470 Function value and RMS = -10089.7027037311 0.0004536061 after 2060 LBFGS steps Proposed step size: 0.0012699523 New energy: -10089.7027049353 LBFGS step = 0.001269952 Function value and RMS = -10089.7027049353 0.0006377242 after 2061 LBFGS steps Proposed step size: 0.0017639691 New energy: -10089.7027067756 LBFGS step = 0.001763969 Function value and RMS = -10089.7027067756 0.0006879754 after 2062 LBFGS steps Proposed step size: 0.0046503382 New energy: -10089.7027015509 LBFGS step = 0.004650338 Function value and RMS = -10089.7027015509 0.0036411214 after 2063 LBFGS steps Proposed step size: 0.0018235299 New energy: -10089.7027093535 LBFGS step = 0.001823530 Function value and RMS = -10089.7027093535 0.0005486675 after 2064 LBFGS steps Proposed step size: 0.0000280875 New energy: -10089.7027099319 LBFGS step = 0.000028087 Function value and RMS = -10089.7027099319 0.0004195331 after 2065 LBFGS steps Proposed step size: 0.0010177688 New energy: -10089.7027115952 LBFGS step = 0.001017769 Function value and RMS = -10089.7027115952 0.0005626541 after 2066 LBFGS steps Proposed step size: 0.0015213269 New energy: -10089.7027132977 LBFGS step = 0.001521327 Function value and RMS = -10089.7027132977 0.0007272604 after 2067 LBFGS steps Proposed step size: 0.0048238435 New energy: -10089.7027135836 LBFGS step = 0.004823844 Function value and RMS = -10089.7027135836 0.0019253447 after 2068 LBFGS steps Proposed step size: 0.0005220148 New energy: -10089.7027165396 LBFGS step = 0.000522015 Function value and RMS = -10089.7027165396 0.0005189813 after 2069 LBFGS steps Proposed step size: 0.0000497113 New energy: -10089.7027171943 LBFGS step = 0.000049711 Function value and RMS = -10089.7027171943 0.0004767371 after 2070 LBFGS steps Proposed step size: 0.0009200553 New energy: -10089.7027186807 LBFGS step = 0.000920055 Function value and RMS = -10089.7027186807 0.0006163443 after 2071 LBFGS steps Proposed step size: 0.0020456505 New energy: -10089.7027200973 LBFGS step = 0.002045650 Function value and RMS = -10089.7027200973 0.0012759485 after 2072 LBFGS steps Proposed step size: 0.0016906645 New energy: -10089.7027219767 LBFGS step = 0.001690665 Function value and RMS = -10089.7027219767 0.0006599206 after 2073 LBFGS steps Proposed step size: 0.0010418286 New energy: -10089.7027230887 LBFGS step = 0.001041829 Function value and RMS = -10089.7027230887 0.0005111423 after 2074 LBFGS steps Proposed step size: 0.0014648985 New energy: -10089.7027245574 LBFGS step = 0.001464899 Function value and RMS = -10089.7027245574 0.0006974385 after 2075 LBFGS steps Proposed step size: 0.0019083375 New energy: -10089.7027260000 LBFGS step = 0.001908338 Function value and RMS = -10089.7027260000 0.0010454047 after 2076 LBFGS steps Proposed step size: 0.0012914436 New energy: -10089.7027276978 LBFGS step = 0.001291444 Function value and RMS = -10089.7027276978 0.0007623018 after 2077 LBFGS steps Proposed step size: 0.0018956159 New energy: -10089.7027299888 LBFGS step = 0.001895616 Function value and RMS = -10089.7027299888 0.0007179686 after 2078 LBFGS steps Proposed step size: 0.0013138172 New energy: -10089.7027310664 LBFGS step = 0.001313817 Function value and RMS = -10089.7027310664 0.0010165991 after 2079 LBFGS steps Proposed step size: 0.0003441377 New energy: -10089.7027322659 LBFGS step = 0.000344138 Function value and RMS = -10089.7027322659 0.0007100274 after 2080 LBFGS steps Proposed step size: 0.0016588399 New energy: -10089.7027347134 LBFGS step = 0.001658840 Function value and RMS = -10089.7027347134 0.0006628372 after 2081 LBFGS steps Proposed step size: 0.0015335940 New energy: -10089.7027362054 LBFGS step = 0.001533594 Function value and RMS = -10089.7027362054 0.0007209684 after 2082 LBFGS steps Proposed step size: 0.0040447985 New energy: -10089.7027374012 LBFGS step = 0.004044799 Function value and RMS = -10089.7027374012 0.0016264271 after 2083 LBFGS steps Proposed step size: 0.0005369606 New energy: -10089.7027397398 LBFGS step = 0.000536961 Function value and RMS = -10089.7027397398 0.0006203919 after 2084 LBFGS steps Proposed step size: 0.0001634302 New energy: -10089.7027407894 LBFGS step = 0.000163430 Function value and RMS = -10089.7027407894 0.0005876524 after 2085 LBFGS steps Proposed step size: 0.0009676970 New energy: -10089.7027424006 LBFGS step = 0.000967697 Function value and RMS = -10089.7027424006 0.0006730371 after 2086 LBFGS steps Proposed step size: 0.0020706088 New energy: -10089.7027440276 LBFGS step = 0.002070609 Function value and RMS = -10089.7027440276 0.0013150707 after 2087 LBFGS steps Proposed step size: 0.0017715915 New energy: -10089.7027462050 LBFGS step = 0.001771592 Function value and RMS = -10089.7027462050 0.0006582862 after 2088 LBFGS steps Proposed step size: 0.0015121782 New energy: -10089.7027478050 LBFGS step = 0.001512178 Function value and RMS = -10089.7027478050 0.0005467123 after 2089 LBFGS steps Proposed step size: 0.0017780206 New energy: -10089.7027493482 LBFGS step = 0.001778021 Function value and RMS = -10089.7027493482 0.0007790391 after 2090 LBFGS steps Proposed step size: 0.0023667291 New energy: -10089.7027509119 LBFGS step = 0.002366729 Function value and RMS = -10089.7027509119 0.0011102851 after 2091 LBFGS steps Proposed step size: 0.0006540289 New energy: -10089.7027526107 LBFGS step = 0.000654029 Function value and RMS = -10089.7027526107 0.0006473818 after 2092 LBFGS steps Proposed step size: 0.0010797018 New energy: -10089.7027546410 LBFGS step = 0.001079702 Function value and RMS = -10089.7027546410 0.0006302038 after 2093 LBFGS steps Proposed step size: 0.0010891338 New energy: -10089.7027559299 LBFGS step = 0.001089134 Function value and RMS = -10089.7027559299 0.0007890644 after 2094 LBFGS steps Proposed step size: 0.0028097649 New energy: -10089.7027583420 LBFGS step = 0.002809765 Function value and RMS = -10089.7027583420 0.0008305902 after 2095 LBFGS steps Proposed step size: 0.0020510735 New energy: -10089.7027603872 LBFGS step = 0.002051073 Function value and RMS = -10089.7027603872 0.0008828237 after 2096 LBFGS steps Proposed step size: 0.0016087608 New energy: -10089.7027622629 LBFGS step = 0.001608761 Function value and RMS = -10089.7027622629 0.0007152893 after 2097 LBFGS steps Proposed step size: 0.0012827879 New energy: -10089.7027639812 LBFGS step = 0.001282788 Function value and RMS = -10089.7027639812 0.0007266734 after 2098 LBFGS steps Proposed step size: 0.0014709076 New energy: -10089.7027657554 LBFGS step = 0.001470908 Function value and RMS = -10089.7027657554 0.0008791747 after 2099 LBFGS steps Proposed step size: 0.0017542128 New energy: -10089.7027677866 LBFGS step = 0.001754213 Function value and RMS = -10089.7027677866 0.0007012404 after 2100 LBFGS steps Proposed step size: 0.0019081812 New energy: -10089.7027698886 LBFGS step = 0.001908181 Function value and RMS = -10089.7027698886 0.0007218704 after 2101 LBFGS steps Proposed step size: 0.0027533275 New energy: -10089.7027715538 LBFGS step = 0.002753328 Function value and RMS = -10089.7027715538 0.0012801227 after 2102 LBFGS steps Proposed step size: 0.0009607847 New energy: -10089.7027736316 LBFGS step = 0.000960785 Function value and RMS = -10089.7027736316 0.0007012708 after 2103 LBFGS steps Proposed step size: 0.0010941841 New energy: -10089.7027754895 LBFGS step = 0.001094184 Function value and RMS = -10089.7027754895 0.0006600775 after 2104 LBFGS steps Proposed step size: 0.0016047479 New energy: -10089.7027773606 LBFGS step = 0.001604748 Function value and RMS = -10089.7027773606 0.0007840565 after 2105 LBFGS steps Proposed step size: 0.0031279644 New energy: -10089.7027785070 LBFGS step = 0.003127964 Function value and RMS = -10089.7027785070 0.0017153620 after 2106 LBFGS steps Proposed step size: 0.0005449380 New energy: -10089.7027809983 LBFGS step = 0.000544938 Function value and RMS = -10089.7027809983 0.0006753931 after 2107 LBFGS steps Proposed step size: 0.0006678665 New energy: -10089.7027824204 LBFGS step = 0.000667866 Function value and RMS = -10089.7027824204 0.0005649422 after 2108 LBFGS steps Proposed step size: 0.0012775778 New energy: -10089.7027839925 LBFGS step = 0.001277578 Function value and RMS = -10089.7027839925 0.0007114843 after 2109 LBFGS steps Proposed step size: 0.0022992831 New energy: -10089.7027861811 LBFGS step = 0.002299283 Function value and RMS = -10089.7027861811 0.0011065838 after 2110 LBFGS steps Proposed step size: 0.0033923846 New energy: -10089.7027883260 LBFGS step = 0.003392385 Function value and RMS = -10089.7027883260 0.0008702157 after 2111 LBFGS steps Proposed step size: 0.0003704457 New energy: -10089.7027898878 LBFGS step = 0.000370446 Function value and RMS = -10089.7027898878 0.0005554250 after 2112 LBFGS steps Proposed step size: 0.0008801506 New energy: -10089.7027918333 LBFGS step = 0.000880151 Function value and RMS = -10089.7027918333 0.0007521823 after 2113 LBFGS steps Proposed step size: 0.0015472544 New energy: -10089.7027934240 LBFGS step = 0.001547254 Function value and RMS = -10089.7027934240 0.0010488862 after 2114 LBFGS steps Proposed step size: 0.0024282206 New energy: -10089.7027957449 LBFGS step = 0.002428221 Function value and RMS = -10089.7027957449 0.0007841078 after 2115 LBFGS steps Proposed step size: 0.0032225214 New energy: -10089.7027982138 LBFGS step = 0.003222521 Function value and RMS = -10089.7027982138 0.0010522372 after 2116 LBFGS steps Proposed step size: 0.0025642652 New energy: -10089.7028002264 LBFGS step = 0.002564265 Function value and RMS = -10089.7028002264 0.0007799318 after 2117 LBFGS steps Proposed step size: 0.0002949232 New energy: -10089.7028015470 LBFGS step = 0.000294923 Function value and RMS = -10089.7028015470 0.0006826551 after 2118 LBFGS steps Proposed step size: 0.0018603747 New energy: -10089.7028038353 LBFGS step = 0.001860375 Function value and RMS = -10089.7028038353 0.0013655628 after 2119 LBFGS steps Proposed step size: 0.0014904755 New energy: -10089.7028058125 LBFGS step = 0.001490476 Function value and RMS = -10089.7028058125 0.0008771892 after 2120 LBFGS steps Proposed step size: 0.0005386718 New energy: -10089.7028069645 LBFGS step = 0.000538672 Function value and RMS = -10089.7028069645 0.0006335401 after 2121 LBFGS steps Proposed step size: 0.0024006228 New energy: -10089.7028092956 LBFGS step = 0.002400623 Function value and RMS = -10089.7028092956 0.0005707809 after 2122 LBFGS steps Proposed step size: 0.0029531818 New energy: -10089.7028105203 LBFGS step = 0.002953182 Function value and RMS = -10089.7028105203 0.0013320376 after 2123 LBFGS steps Proposed step size: 0.0008709628 New energy: -10089.7028122758 LBFGS step = 0.000870963 Function value and RMS = -10089.7028122758 0.0007471159 after 2124 LBFGS steps Proposed step size: 0.0013384406 New energy: -10089.7028142530 LBFGS step = 0.001338441 Function value and RMS = -10089.7028142530 0.0006204973 after 2125 LBFGS steps Proposed step size: 0.0012745174 New energy: -10089.7028157488 LBFGS step = 0.001274517 Function value and RMS = -10089.7028157488 0.0007105019 after 2126 LBFGS steps Proposed step size: 0.0035409639 New energy: -10089.7028173022 LBFGS step = 0.003540964 Function value and RMS = -10089.7028173022 0.0018154844 after 2127 LBFGS steps Proposed step size: 0.0012362217 New energy: -10089.7028201427 LBFGS step = 0.001236222 Function value and RMS = -10089.7028201427 0.0006956827 after 2128 LBFGS steps Proposed step size: 0.0006496092 New energy: -10089.7028214587 LBFGS step = 0.000649609 Function value and RMS = -10089.7028214587 0.0005720284 after 2129 LBFGS steps Proposed step size: 0.0015066979 New energy: -10089.7028232310 LBFGS step = 0.001506698 Function value and RMS = -10089.7028232310 0.0007111812 after 2130 LBFGS steps Proposed step size: 0.0027561515 New energy: -10089.7028251225 LBFGS step = 0.002756152 Function value and RMS = -10089.7028251225 0.0013628512 after 2131 LBFGS steps Proposed step size: 0.0022939285 New energy: -10089.7028275663 LBFGS step = 0.002293929 Function value and RMS = -10089.7028275663 0.0007203994 after 2132 LBFGS steps Proposed step size: 0.0015659888 New energy: -10089.7028293693 LBFGS step = 0.001565989 Function value and RMS = -10089.7028293693 0.0005699850 after 2133 LBFGS steps Proposed step size: 0.0018471005 New energy: -10089.7028312320 LBFGS step = 0.001847101 Function value and RMS = -10089.7028312320 0.0008833988 after 2134 LBFGS steps Proposed step size: 0.0022764496 New energy: -10089.7028330592 LBFGS step = 0.002276450 Function value and RMS = -10089.7028330592 0.0010779029 after 2135 LBFGS steps Proposed step size: 0.0011805320 New energy: -10089.7028350206 LBFGS step = 0.001180532 Function value and RMS = -10089.7028350206 0.0007474990 after 2136 LBFGS steps Proposed step size: 0.0024933342 New energy: -10089.7028378071 LBFGS step = 0.002493334 Function value and RMS = -10089.7028378071 0.0007901256 after 2137 LBFGS steps Proposed step size: 0.0016453589 New energy: -10089.7028391492 LBFGS step = 0.001645359 Function value and RMS = -10089.7028391492 0.0010843159 after 2138 LBFGS steps Proposed step size: 0.0008673447 New energy: -10089.7028406477 LBFGS step = 0.000867345 Function value and RMS = -10089.7028406477 0.0008071437 after 2139 LBFGS steps Proposed step size: 0.0035084936 New energy: -10089.7028440060 LBFGS step = 0.003508494 Function value and RMS = -10089.7028440060 0.0007817765 after 2140 LBFGS steps Proposed step size: 0.0017529808 New energy: -10089.7028456721 LBFGS step = 0.001752981 Function value and RMS = -10089.7028456721 0.0011204214 after 2141 LBFGS steps Proposed step size: 0.0009603481 New energy: -10089.7028472731 LBFGS step = 0.000960348 Function value and RMS = -10089.7028472731 0.0008558044 after 2142 LBFGS steps Proposed step size: 0.0031377437 New energy: -10089.7028508037 LBFGS step = 0.003137744 Function value and RMS = -10089.7028508037 0.0008017111 after 2143 LBFGS steps Proposed step size: 0.0019202515 New energy: -10089.7028519409 LBFGS step = 0.001920252 Function value and RMS = -10089.7028519409 0.0013306840 after 2144 LBFGS steps Proposed step size: 0.0002766393 New energy: -10089.7028533742 LBFGS step = 0.000276639 Function value and RMS = -10089.7028533742 0.0007568148 after 2145 LBFGS steps Proposed step size: 0.0013480310 New energy: -10089.7028553830 LBFGS step = 0.001348031 Function value and RMS = -10089.7028553830 0.0006052825 after 2146 LBFGS steps Proposed step size: 0.0016566396 New energy: -10089.7028569374 LBFGS step = 0.001656640 Function value and RMS = -10089.7028569374 0.0007314295 after 2147 LBFGS steps Proposed step size: 0.0031211365 New energy: -10089.7028599558 LBFGS step = 0.003121136 Function value and RMS = -10089.7028599558 0.0008456432 after 2148 LBFGS steps Proposed step size: 0.0068226219 New energy: -10089.7028540410 LBFGS step = 0.006822622 Function value and RMS = -10089.7028540410 0.0037666862 after 2149 LBFGS steps Proposed step size: 0.0028107890 New energy: -10089.7028630720 LBFGS step = 0.002810789 Function value and RMS = -10089.7028630720 0.0005722310 after 2150 LBFGS steps Proposed step size: 0.0000851462 New energy: -10089.7028637463 LBFGS step = 0.000085146 Function value and RMS = -10089.7028637463 0.0004770973 after 2151 LBFGS steps Proposed step size: 0.0010688061 New energy: -10089.7028657384 LBFGS step = 0.001068806 Function value and RMS = -10089.7028657384 0.0006538365 after 2152 LBFGS steps Proposed step size: 0.0020042934 New energy: -10089.7028677231 LBFGS step = 0.002004293 Function value and RMS = -10089.7028677231 0.0010344168 after 2153 LBFGS steps Proposed step size: 0.0034828556 New energy: -10089.7028700691 LBFGS step = 0.003482856 Function value and RMS = -10089.7028700691 0.0007886211 after 2154 LBFGS steps Proposed step size: 0.0016200153 New energy: -10089.7028717585 LBFGS step = 0.001620015 Function value and RMS = -10089.7028717585 0.0006176022 after 2155 LBFGS steps Proposed step size: 0.0021838817 New energy: -10089.7028736351 LBFGS step = 0.002183882 Function value and RMS = -10089.7028736351 0.0007634472 after 2156 LBFGS steps Proposed step size: 0.0009664756 New energy: -10089.7028751094 LBFGS step = 0.000966476 Function value and RMS = -10089.7028751094 0.0007878326 after 2157 LBFGS steps Proposed step size: 0.0016419366 New energy: -10089.7028773380 LBFGS step = 0.001641937 Function value and RMS = -10089.7028773380 0.0007485085 after 2158 LBFGS steps Proposed step size: 0.0029654889 New energy: -10089.7028785311 LBFGS step = 0.002965489 Function value and RMS = -10089.7028785311 0.0016125745 after 2159 LBFGS steps Proposed step size: 0.0001669961 New energy: -10089.7028806172 LBFGS step = 0.000166996 Function value and RMS = -10089.7028806172 0.0006668068 after 2160 LBFGS steps Proposed step size: 0.0004384685 New energy: -10089.7028818205 LBFGS step = 0.000438469 Function value and RMS = -10089.7028818205 0.0005988916 after 2161 LBFGS steps Proposed step size: 0.0015668196 New energy: -10089.7028834485 LBFGS step = 0.001566820 Function value and RMS = -10089.7028834485 0.0007744860 after 2162 LBFGS steps Proposed step size: 0.0024688860 New energy: -10089.7028858243 LBFGS step = 0.002468886 Function value and RMS = -10089.7028858243 0.0009043223 after 2163 LBFGS steps Proposed step size: 0.0051848507 New energy: -10089.7028864939 LBFGS step = 0.005184851 Function value and RMS = -10089.7028864939 0.0017761071 after 2164 LBFGS steps Proposed step size: 0.0004973466 New energy: -10089.7028893698 LBFGS step = 0.000497347 Function value and RMS = -10089.7028893698 0.0005543487 after 2165 LBFGS steps Proposed step size: 0.0000794583 New energy: -10089.7028902182 LBFGS step = 0.000079458 Function value and RMS = -10089.7028902182 0.0005340496 after 2166 LBFGS steps Proposed step size: 0.0007340108 New energy: -10089.7028917270 LBFGS step = 0.000734011 Function value and RMS = -10089.7028917270 0.0006765475 after 2167 LBFGS steps Proposed step size: 0.0020768877 New energy: -10089.7028933307 LBFGS step = 0.002076888 Function value and RMS = -10089.7028933307 0.0012901897 after 2168 LBFGS steps Proposed step size: 0.0021226235 New energy: -10089.7028953694 LBFGS step = 0.002122623 Function value and RMS = -10089.7028953694 0.0006589205 after 2169 LBFGS steps Proposed step size: 0.0015081731 New energy: -10089.7028968129 LBFGS step = 0.001508173 Function value and RMS = -10089.7028968129 0.0005300826 after 2170 LBFGS steps Proposed step size: 0.0020851196 New energy: -10089.7028985471 LBFGS step = 0.002085120 Function value and RMS = -10089.7028985471 0.0007293937 after 2171 LBFGS steps Proposed step size: 0.0025258012 New energy: -10089.7028996628 LBFGS step = 0.002525801 Function value and RMS = -10089.7028996628 0.0013581348 after 2172 LBFGS steps Proposed step size: 0.0005236021 New energy: -10089.7029013569 LBFGS step = 0.000523602 Function value and RMS = -10089.7029013569 0.0007281248 after 2173 LBFGS steps Proposed step size: 0.0007477404 New energy: -10089.7029032018 LBFGS step = 0.000747740 Function value and RMS = -10089.7029032018 0.0005991577 after 2174 LBFGS steps Proposed step size: 0.0009393802 New energy: -10089.7029044637 LBFGS step = 0.000939380 Function value and RMS = -10089.7029044637 0.0007097684 after 2175 LBFGS steps Proposed step size: 0.0024708888 New energy: -10089.7029070454 LBFGS step = 0.002470889 Function value and RMS = -10089.7029070454 0.0009866392 after 2176 LBFGS steps Proposed step size: 0.0047709611 New energy: -10089.7029079320 LBFGS step = 0.004770961 Function value and RMS = -10089.7029079320 0.0017192270 after 2177 LBFGS steps Proposed step size: 0.0006932375 New energy: -10089.7029105481 LBFGS step = 0.000693238 Function value and RMS = -10089.7029105481 0.0005693376 after 2178 LBFGS steps Proposed step size: 0.0001418080 New energy: -10089.7029115446 LBFGS step = 0.000141808 Function value and RMS = -10089.7029115446 0.0005406674 after 2179 LBFGS steps Proposed step size: 0.0010365619 New energy: -10089.7029129388 LBFGS step = 0.001036562 Function value and RMS = -10089.7029129388 0.0007001689 after 2180 LBFGS steps Proposed step size: 0.0022380137 New energy: -10089.7029150454 LBFGS step = 0.002238014 Function value and RMS = -10089.7029150454 0.0012043328 after 2181 LBFGS steps Proposed step size: 0.0028947630 New energy: -10089.7029170636 LBFGS step = 0.002894763 Function value and RMS = -10089.7029170636 0.0007414388 after 2182 LBFGS steps Proposed step size: 0.0008677161 New energy: -10089.7029184708 LBFGS step = 0.000867716 Function value and RMS = -10089.7029184708 0.0005296071 after 2183 LBFGS steps Proposed step size: 0.0014238434 New energy: -10089.7029201724 LBFGS step = 0.001423843 Function value and RMS = -10089.7029201724 0.0008268078 after 2184 LBFGS steps Proposed step size: 0.0012601027 New energy: -10089.7029214725 LBFGS step = 0.001260103 Function value and RMS = -10089.7029214725 0.0009051848 after 2185 LBFGS steps Proposed step size: 0.0009944029 New energy: -10089.7029229524 LBFGS step = 0.000994403 Function value and RMS = -10089.7029229524 0.0007481851 after 2186 LBFGS steps Proposed step size: 0.0029901686 New energy: -10089.7029252565 LBFGS step = 0.002990169 Function value and RMS = -10089.7029252565 0.0012838034 after 2187 LBFGS steps Proposed step size: 0.0011923139 New energy: -10089.7029268211 LBFGS step = 0.001192314 Function value and RMS = -10089.7029268211 0.0008971297 after 2188 LBFGS steps Proposed step size: 0.0000313795 New energy: -10089.7029277664 LBFGS step = 0.000031380 Function value and RMS = -10089.7029277664 0.0006660350 after 2189 LBFGS steps Proposed step size: 0.0017210327 New energy: -10089.7029304691 LBFGS step = 0.001721033 Function value and RMS = -10089.7029304691 0.0006139455 after 2190 LBFGS steps Proposed step size: 0.0018417688 New energy: -10089.7029316379 LBFGS step = 0.001841769 Function value and RMS = -10089.7029316379 0.0010967896 after 2191 LBFGS steps Proposed step size: 0.0013109740 New energy: -10089.7029330814 LBFGS step = 0.001310974 Function value and RMS = -10089.7029330814 0.0007941298 after 2192 LBFGS steps Proposed step size: 0.0034819380 New energy: -10089.7029361967 LBFGS step = 0.003481938 Function value and RMS = -10089.7029361967 0.0006648677 after 2193 LBFGS steps Proposed step size: 0.0018266974 New energy: -10089.7029377669 LBFGS step = 0.001826697 Function value and RMS = -10089.7029377669 0.0011003958 after 2194 LBFGS steps Proposed step size: 0.0010398266 New energy: -10089.7029394712 LBFGS step = 0.001039827 Function value and RMS = -10089.7029394712 0.0007687979 after 2195 LBFGS steps Proposed step size: 0.0012860769 New energy: -10089.7029418545 LBFGS step = 0.001286077 Function value and RMS = -10089.7029418545 0.0006457537 after 2196 LBFGS steps Proposed step size: 0.0016910871 New energy: -10089.7029433949 LBFGS step = 0.001691087 Function value and RMS = -10089.7029433949 0.0011510597 after 2197 LBFGS steps Proposed step size: 0.0010276422 New energy: -10089.7029450294 LBFGS step = 0.001027642 Function value and RMS = -10089.7029450294 0.0007148849 after 2198 LBFGS steps Proposed step size: 0.0018807746 New energy: -10089.7029469199 LBFGS step = 0.001880775 Function value and RMS = -10089.7029469199 0.0006276603 after 2199 LBFGS steps Proposed step size: 0.0017302713 New energy: -10089.7029484902 LBFGS step = 0.001730271 Function value and RMS = -10089.7029484902 0.0007700678 after 2200 LBFGS steps Proposed step size: 0.0034615995 New energy: -10089.7029503454 LBFGS step = 0.003461599 Function value and RMS = -10089.7029503454 0.0011440097 after 2201 LBFGS steps Proposed step size: 0.0006942556 New energy: -10089.7029522965 LBFGS step = 0.000694256 Function value and RMS = -10089.7029522965 0.0006662632 after 2202 LBFGS steps Proposed step size: 0.0004071978 New energy: -10089.7029539589 LBFGS step = 0.000407198 Function value and RMS = -10089.7029539589 0.0006846598 after 2203 LBFGS steps Proposed step size: 0.0011694436 New energy: -10089.7029557088 LBFGS step = 0.001169444 Function value and RMS = -10089.7029557088 0.0008751541 after 2204 LBFGS steps Proposed step size: 0.0027552326 New energy: -10089.7029576004 LBFGS step = 0.002755233 Function value and RMS = -10089.7029576004 0.0012705916 after 2205 LBFGS steps Proposed step size: 0.0012331319 New energy: -10089.7029595543 LBFGS step = 0.001233132 Function value and RMS = -10089.7029595543 0.0006703634 after 2206 LBFGS steps Proposed step size: 0.0017658283 New energy: -10089.7029612632 LBFGS step = 0.001765828 Function value and RMS = -10089.7029612632 0.0006797321 after 2207 LBFGS steps Proposed step size: 0.0016467233 New energy: -10089.7029629359 LBFGS step = 0.001646723 Function value and RMS = -10089.7029629359 0.0007851273 after 2208 LBFGS steps Proposed step size: 0.0039837501 New energy: -10089.7029641401 LBFGS step = 0.003983750 Function value and RMS = -10089.7029641401 0.0020151880 after 2209 LBFGS steps Proposed step size: 0.0004791023 New energy: -10089.7029671874 LBFGS step = 0.000479102 Function value and RMS = -10089.7029671874 0.0007288885 after 2210 LBFGS steps Proposed step size: 0.0001579825 New energy: -10089.7029685620 LBFGS step = 0.000157982 Function value and RMS = -10089.7029685620 0.0006007507 after 2211 LBFGS steps Proposed step size: 0.0010327109 New energy: -10089.7029704237 LBFGS step = 0.001032711 Function value and RMS = -10089.7029704237 0.0007689925 after 2212 LBFGS steps Proposed step size: 0.0024818023 New energy: -10089.7029729867 LBFGS step = 0.002481802 Function value and RMS = -10089.7029729867 0.0009263332 after 2213 LBFGS steps Proposed step size: 0.0053033495 New energy: -10089.7029734580 LBFGS step = 0.005303349 Function value and RMS = -10089.7029734580 0.0020083096 after 2214 LBFGS steps Proposed step size: 0.0002653224 New energy: -10089.7029769085 LBFGS step = 0.000265322 Function value and RMS = -10089.7029769085 0.0006035472 after 2215 LBFGS steps Proposed step size: 0.0003023464 New energy: -10089.7029778454 LBFGS step = 0.000302346 Function value and RMS = -10089.7029778454 0.0005867999 after 2216 LBFGS steps Proposed step size: 0.0015146415 New energy: -10089.7029800527 LBFGS step = 0.001514642 Function value and RMS = -10089.7029800527 0.0007911546 after 2217 LBFGS steps Proposed step size: 0.0028181635 New energy: -10089.7029826501 LBFGS step = 0.002818164 Function value and RMS = -10089.7029826501 0.0012353286 after 2218 LBFGS steps Proposed step size: 0.0040137551 New energy: -10089.7029852336 LBFGS step = 0.004013755 Function value and RMS = -10089.7029852336 0.0009352391 after 2219 LBFGS steps Proposed step size: 0.0009593571 New energy: -10089.7029870450 LBFGS step = 0.000959357 Function value and RMS = -10089.7029870450 0.0006146747 after 2220 LBFGS steps Proposed step size: 0.0013329474 New energy: -10089.7029892160 LBFGS step = 0.001332947 Function value and RMS = -10089.7029892160 0.0007882476 after 2221 LBFGS steps Proposed step size: 0.0014509538 New energy: -10089.7029906074 LBFGS step = 0.001450954 Function value and RMS = -10089.7029906074 0.0009011459 after 2222 LBFGS steps Proposed step size: 0.0030648556 New energy: -10089.7029934013 LBFGS step = 0.003064856 Function value and RMS = -10089.7029934013 0.0007775331 after 2223 LBFGS steps Proposed step size: 0.0032676244 New energy: -10089.7029945171 LBFGS step = 0.003267624 Function value and RMS = -10089.7029945171 0.0017607663 after 2224 LBFGS steps Proposed step size: 0.0002030935 New energy: -10089.7029968584 LBFGS step = 0.000203093 Function value and RMS = -10089.7029968584 0.0007714273 after 2225 LBFGS steps Proposed step size: 0.0004236858 New energy: -10089.7029981865 LBFGS step = 0.000423686 Function value and RMS = -10089.7029981865 0.0006324149 after 2226 LBFGS steps Proposed step size: 0.0014749474 New energy: -10089.7029999383 LBFGS step = 0.001474947 Function value and RMS = -10089.7029999383 0.0007306247 after 2227 LBFGS steps Proposed step size: 0.0024698889 New energy: -10089.7030022554 LBFGS step = 0.002469889 Function value and RMS = -10089.7030022554 0.0009062438 after 2228 LBFGS steps Proposed step size: 0.0043488063 New energy: -10089.7030039113 LBFGS step = 0.004348806 Function value and RMS = -10089.7030039113 0.0011949615 after 2229 LBFGS steps Proposed step size: 0.0002876394 New energy: -10089.7030058391 LBFGS step = 0.000287639 Function value and RMS = -10089.7030058391 0.0005993307 after 2230 LBFGS steps Proposed step size: 0.0004196197 New energy: -10089.7030073032 LBFGS step = 0.000419620 Function value and RMS = -10089.7030073032 0.0006991905 after 2231 LBFGS steps Proposed step size: 0.0012568183 New energy: -10089.7030091127 LBFGS step = 0.001256818 Function value and RMS = -10089.7030091127 0.0008206068 after 2232 LBFGS steps Proposed step size: 0.0031849736 New energy: -10089.7030096743 LBFGS step = 0.003184974 Function value and RMS = -10089.7030096743 0.0021685825 after 2233 LBFGS steps Proposed step size: 0.0009824359 New energy: -10089.7030128958 LBFGS step = 0.000982436 Function value and RMS = -10089.7030128958 0.0006733901 after 2234 LBFGS steps Proposed step size: 0.0007528402 New energy: -10089.7030140338 LBFGS step = 0.000752840 Function value and RMS = -10089.7030140338 0.0005034831 after 2235 LBFGS steps Proposed step size: 0.0015744282 New energy: -10089.7030154075 LBFGS step = 0.001574428 Function value and RMS = -10089.7030154075 0.0006715886 after 2236 LBFGS steps Proposed step size: 0.0019416886 New energy: -10089.7030173717 LBFGS step = 0.001941689 Function value and RMS = -10089.7030173717 0.0007924616 after 2237 LBFGS steps Proposed step size: 0.0042437941 New energy: -10089.7030169293 LBFGS step = 0.004243794 Function value and RMS = -10089.7030169293 0.0022307945 after 2238 LBFGS steps Proposed step size: 0.0008421773 New energy: -10089.7030205000 LBFGS step = 0.000842177 Function value and RMS = -10089.7030205000 0.0005368788 after 2239 LBFGS steps Proposed step size: 0.0001967029 New energy: -10089.7030211678 LBFGS step = 0.000196703 Function value and RMS = -10089.7030211678 0.0004595343 after 2240 LBFGS steps Proposed step size: 0.0004802845 New energy: -10089.7030225964 LBFGS step = 0.000480284 Function value and RMS = -10089.7030225964 0.0006184799 after 2241 LBFGS steps Proposed step size: 0.0016107805 New energy: -10089.7030242151 LBFGS step = 0.001610781 Function value and RMS = -10089.7030242151 0.0010053919 after 2242 LBFGS steps Proposed step size: 0.0026937783 New energy: -10089.7030261420 LBFGS step = 0.002693778 Function value and RMS = -10089.7030261420 0.0007493564 after 2243 LBFGS steps Proposed step size: 0.0016911052 New energy: -10089.7030277597 LBFGS step = 0.001691105 Function value and RMS = -10089.7030277597 0.0005592080 after 2244 LBFGS steps Proposed step size: 0.0028787887 New energy: -10089.7030298309 LBFGS step = 0.002878789 Function value and RMS = -10089.7030298309 0.0008803373 after 2245 LBFGS steps Proposed step size: 0.0013778433 New energy: -10089.7030311311 LBFGS step = 0.001377843 Function value and RMS = -10089.7030311311 0.0009764217 after 2246 LBFGS steps Proposed step size: 0.0006357433 New energy: -10089.7030327180 LBFGS step = 0.000635743 Function value and RMS = -10089.7030327180 0.0007604746 after 2247 LBFGS steps Proposed step size: 0.0019378582 New energy: -10089.7030350044 LBFGS step = 0.001937858 Function value and RMS = -10089.7030350044 0.0010365348 after 2248 LBFGS steps Proposed step size: 0.0009438921 New energy: -10089.7030364377 LBFGS step = 0.000943892 Function value and RMS = -10089.7030364377 0.0008829541 after 2249 LBFGS steps Proposed step size: 0.0007280139 New energy: -10089.7030374315 LBFGS step = 0.000728014 Function value and RMS = -10089.7030374315 0.0007758709 after 2250 LBFGS steps Proposed step size: 0.0043220012 New energy: -10089.7030408029 LBFGS step = 0.004322001 Function value and RMS = -10089.7030408029 0.0011130367 after 2251 LBFGS steps Proposed step size: 0.0022775146 New energy: -10089.7030418850 LBFGS step = 0.002277515 Function value and RMS = -10089.7030418850 0.0013272643 after 2252 LBFGS steps Proposed step size: 0.0003599654 New energy: -10089.7030432327 LBFGS step = 0.000359965 Function value and RMS = -10089.7030432327 0.0007113240 after 2253 LBFGS steps Proposed step size: 0.0004591050 New energy: -10089.7030449333 LBFGS step = 0.000459105 Function value and RMS = -10089.7030449333 0.0005130905 after 2254 LBFGS steps Proposed step size: 0.0013023759 New energy: -10089.7030463293 LBFGS step = 0.001302376 Function value and RMS = -10089.7030463293 0.0006789898 after 2255 LBFGS steps Proposed step size: 0.0021902564 New energy: -10089.7030485719 LBFGS step = 0.002190256 Function value and RMS = -10089.7030485719 0.0007546892 after 2256 LBFGS steps Proposed step size: 0.0064968216 New energy: -10089.7030446650 LBFGS step = 0.006496822 Function value and RMS = -10089.7030446650 0.0032922895 after 2257 LBFGS steps Proposed step size: 0.0022084129 New energy: -10089.7030516211 LBFGS step = 0.002208413 Function value and RMS = -10089.7030516211 0.0005552647 after 2258 LBFGS steps Proposed step size: 0.0000299112 New energy: -10089.7030522907 LBFGS step = 0.000029911 Function value and RMS = -10089.7030522907 0.0004647621 after 2259 LBFGS steps Proposed step size: 0.0012064151 New energy: -10089.7030542297 LBFGS step = 0.001206415 Function value and RMS = -10089.7030542297 0.0006111944 after 2260 LBFGS steps Proposed step size: 0.0019537111 New energy: -10089.7030560365 LBFGS step = 0.001953711 Function value and RMS = -10089.7030560365 0.0010373413 after 2261 LBFGS steps Proposed step size: 0.0034358379 New energy: -10089.7030580901 LBFGS step = 0.003435838 Function value and RMS = -10089.7030580901 0.0007587140 after 2262 LBFGS steps Proposed step size: 0.0010777379 New energy: -10089.7030595029 LBFGS step = 0.001077738 Function value and RMS = -10089.7030595029 0.0005359276 after 2263 LBFGS steps Proposed step size: 0.0015906809 New energy: -10089.7030612864 LBFGS step = 0.001590681 Function value and RMS = -10089.7030612864 0.0007265791 after 2264 LBFGS steps Proposed step size: 0.0013325707 New energy: -10089.7030624738 LBFGS step = 0.001332571 Function value and RMS = -10089.7030624738 0.0008497339 after 2265 LBFGS steps Proposed step size: 0.0011643636 New energy: -10089.7030638959 LBFGS step = 0.001164364 Function value and RMS = -10089.7030638959 0.0006731191 after 2266 LBFGS steps Proposed step size: 0.0030346468 New energy: -10089.7030657008 LBFGS step = 0.003034647 Function value and RMS = -10089.7030657008 0.0011583584 after 2267 LBFGS steps Proposed step size: 0.0010242683 New energy: -10089.7030672468 LBFGS step = 0.001024268 Function value and RMS = -10089.7030672468 0.0007753769 after 2268 LBFGS steps Proposed step size: 0.0003702031 New energy: -10089.7030681632 LBFGS step = 0.000370203 Function value and RMS = -10089.7030681632 0.0006714949 after 2269 LBFGS steps Proposed step size: 0.0027630610 New energy: -10089.7030706126 LBFGS step = 0.002763061 Function value and RMS = -10089.7030706126 0.0008828849 after 2270 LBFGS steps Proposed step size: 0.0022374586 New energy: -10089.7030715952 LBFGS step = 0.002237459 Function value and RMS = -10089.7030715952 0.0012122095 after 2271 LBFGS steps Proposed step size: 0.0004488541 New energy: -10089.7030728497 LBFGS step = 0.000448854 Function value and RMS = -10089.7030728497 0.0007216604 after 2272 LBFGS steps Proposed step size: 0.0019585847 New energy: -10089.7030750345 LBFGS step = 0.001958585 Function value and RMS = -10089.7030750345 0.0005950101 after 2273 LBFGS steps Proposed step size: 0.0019302939 New energy: -10089.7030765647 LBFGS step = 0.001930294 Function value and RMS = -10089.7030765647 0.0007226160 after 2274 LBFGS steps Proposed step size: 0.0039014851 New energy: -10089.7030796530 LBFGS step = 0.003901485 Function value and RMS = -10089.7030796530 0.0009743087 after 2275 LBFGS steps Proposed step size: 0.0065261282 New energy: -10089.7030794239 LBFGS step = 0.006526128 Function value and RMS = -10089.7030794239 0.0023016971 after 2276 LBFGS steps Proposed step size: 0.0016623285 New energy: -10089.7030838588 LBFGS step = 0.001662329 Function value and RMS = -10089.7030838588 0.0005990472 after 2277 LBFGS steps Proposed step size: 0.0003345754 New energy: -10089.7030847138 LBFGS step = 0.000334575 Function value and RMS = -10089.7030847138 0.0005558958 after 2278 LBFGS steps Proposed step size: 0.0008222547 New energy: -10089.7030869499 LBFGS step = 0.000822255 Function value and RMS = -10089.7030869499 0.0007940560 after 2279 LBFGS steps Proposed step size: 0.0027582721 New energy: -10089.7030886794 LBFGS step = 0.002758272 Function value and RMS = -10089.7030886794 0.0017054661 after 2280 LBFGS steps Proposed step size: 0.0020665970 New energy: -10089.7030913383 LBFGS step = 0.002066597 Function value and RMS = -10089.7030913383 0.0008009166 after 2281 LBFGS steps Proposed step size: 0.0024802046 New energy: -10089.7030931776 LBFGS step = 0.002480205 Function value and RMS = -10089.7030931776 0.0005970941 after 2282 LBFGS steps Proposed step size: 0.0022928158 New energy: -10089.7030945513 LBFGS step = 0.002292816 Function value and RMS = -10089.7030945513 0.0006846389 after 2283 LBFGS steps Proposed step size: 0.0031416815 New energy: -10089.7030965872 LBFGS step = 0.003141681 Function value and RMS = -10089.7030965872 0.0011312812 after 2284 LBFGS steps Proposed step size: 0.0026751208 New energy: -10089.7030987795 LBFGS step = 0.002675121 Function value and RMS = -10089.7030987795 0.0007979387 after 2285 LBFGS steps Proposed step size: 0.0001003908 New energy: -10089.7031003060 LBFGS step = 0.000100391 Function value and RMS = -10089.7031003060 0.0005744271 after 2286 LBFGS steps Proposed step size: 0.0002108874 New energy: -10089.7031022618 LBFGS step = 0.000210887 Function value and RMS = -10089.7031022618 0.0009087894 after 2287 LBFGS steps Proposed step size: 0.0010344211 New energy: -10089.7031035870 LBFGS step = 0.001034421 Function value and RMS = -10089.7031035870 0.0009087099 after 2288 LBFGS steps Proposed step size: 0.0012235005 New energy: -10089.7031046925 LBFGS step = 0.001223500 Function value and RMS = -10089.7031046925 0.0007152449 after 2289 LBFGS steps Proposed step size: 0.0046003178 New energy: -10089.7031073496 LBFGS step = 0.004600318 Function value and RMS = -10089.7031073496 0.0009531807 after 2290 LBFGS steps Proposed step size: 0.0022258393 New energy: -10089.7031084374 LBFGS step = 0.002225839 Function value and RMS = -10089.7031084374 0.0011632982 after 2291 LBFGS steps Proposed step size: 0.0001173502 New energy: -10089.7031095987 LBFGS step = 0.000117350 Function value and RMS = -10089.7031095987 0.0007434002 after 2292 LBFGS steps Proposed step size: 0.0006917571 New energy: -10089.7031120192 LBFGS step = 0.000691757 Function value and RMS = -10089.7031120192 0.0005905790 after 2293 LBFGS steps Proposed step size: 0.0010207295 New energy: -10089.7031130912 LBFGS step = 0.001020729 Function value and RMS = -10089.7031130912 0.0006502342 after 2294 LBFGS steps Proposed step size: 0.0038689533 New energy: -10089.7031156914 LBFGS step = 0.003868953 Function value and RMS = -10089.7031156914 0.0013741718 after 2295 LBFGS steps Proposed step size: 0.0032283072 New energy: -10089.7031180123 LBFGS step = 0.003228307 Function value and RMS = -10089.7031180123 0.0008498103 after 2296 LBFGS steps Proposed step size: 0.0000606153 New energy: -10089.7031193934 LBFGS step = 0.000060615 Function value and RMS = -10089.7031193934 0.0005562179 after 2297 LBFGS steps Proposed step size: 0.0008060501 New energy: -10089.7031211862 LBFGS step = 0.000806050 Function value and RMS = -10089.7031211862 0.0006575328 after 2298 LBFGS steps Proposed step size: 0.0017606778 New energy: -10089.7031229045 LBFGS step = 0.001760678 Function value and RMS = -10089.7031229045 0.0009724456 after 2299 LBFGS steps Proposed step size: 0.0024177569 New energy: -10089.7031253455 LBFGS step = 0.002417757 Function value and RMS = -10089.7031253455 0.0008162154 after 2300 LBFGS steps Proposed step size: 0.0039842241 New energy: -10089.7031266997 LBFGS step = 0.003984224 Function value and RMS = -10089.7031266997 0.0015849729 after 2301 LBFGS steps Proposed step size: 0.0001556577 New energy: -10089.7031288175 LBFGS step = 0.000155658 Function value and RMS = -10089.7031288175 0.0006867289 after 2302 LBFGS steps Proposed step size: 0.0002825373 New energy: -10089.7031300990 LBFGS step = 0.000282537 Function value and RMS = -10089.7031300990 0.0006349129 after 2303 LBFGS steps Proposed step size: 0.0015802268 New energy: -10089.7031323630 LBFGS step = 0.001580227 Function value and RMS = -10089.7031323630 0.0008045029 after 2304 LBFGS steps Proposed step size: 0.0029602122 New energy: -10089.7031351840 LBFGS step = 0.002960212 Function value and RMS = -10089.7031351840 0.0010391231 after 2305 LBFGS steps Proposed step size: 0.0056341674 New energy: -10089.7031362727 LBFGS step = 0.005634167 Function value and RMS = -10089.7031362727 0.0017557150 after 2306 LBFGS steps Proposed step size: 0.0004824841 New energy: -10089.7031392325 LBFGS step = 0.000482484 Function value and RMS = -10089.7031392325 0.0005830104 after 2307 LBFGS steps Proposed step size: 0.0002036464 New energy: -10089.7031402159 LBFGS step = 0.000203646 Function value and RMS = -10089.7031402159 0.0005846914 after 2308 LBFGS steps Proposed step size: 0.0011897099 New energy: -10089.7031419473 LBFGS step = 0.001189710 Function value and RMS = -10089.7031419473 0.0007565917 after 2309 LBFGS steps Proposed step size: 0.0025994938 New energy: -10089.7031439133 LBFGS step = 0.002599494 Function value and RMS = -10089.7031439133 0.0014405249 after 2310 LBFGS steps Proposed step size: 0.0025500619 New energy: -10089.7031463450 LBFGS step = 0.002550062 Function value and RMS = -10089.7031463450 0.0007081664 after 2311 LBFGS steps Proposed step size: 0.0011504917 New energy: -10089.7031476200 LBFGS step = 0.001150492 Function value and RMS = -10089.7031476200 0.0005320344 after 2312 LBFGS steps Proposed step size: 0.0016120988 New energy: -10089.7031493075 LBFGS step = 0.001612099 Function value and RMS = -10089.7031493075 0.0007625289 after 2313 LBFGS steps Proposed step size: 0.0019544851 New energy: -10089.7031507930 LBFGS step = 0.001954485 Function value and RMS = -10089.7031507930 0.0010548216 after 2314 LBFGS steps Proposed step size: 0.0013148078 New energy: -10089.7031526910 LBFGS step = 0.001314808 Function value and RMS = -10089.7031526910 0.0007959213 after 2315 LBFGS steps Proposed step size: 0.0028441021 New energy: -10089.7031556414 LBFGS step = 0.002844102 Function value and RMS = -10089.7031556414 0.0009569121 after 2316 LBFGS steps Proposed step size: 0.0020163103 New energy: -10089.7031570040 LBFGS step = 0.002016310 Function value and RMS = -10089.7031570040 0.0011772873 after 2317 LBFGS steps Proposed step size: 0.0001044665 New energy: -10089.7031583898 LBFGS step = 0.000104466 Function value and RMS = -10089.7031583898 0.0007546537 after 2318 LBFGS steps Proposed step size: 0.0014335280 New energy: -10089.7031607479 LBFGS step = 0.001433528 Function value and RMS = -10089.7031607479 0.0006065050 after 2319 LBFGS steps Proposed step size: 0.0017360717 New energy: -10089.7031621821 LBFGS step = 0.001736072 Function value and RMS = -10089.7031621821 0.0006742396 after 2320 LBFGS steps Proposed step size: 0.0039787742 New energy: -10089.7031633342 LBFGS step = 0.003978774 Function value and RMS = -10089.7031633342 0.0018723083 after 2321 LBFGS steps Proposed step size: 0.0015564034 New energy: -10089.7031661244 LBFGS step = 0.001556403 Function value and RMS = -10089.7031661244 0.0006714317 after 2322 LBFGS steps Proposed step size: 0.0006082751 New energy: -10089.7031675046 LBFGS step = 0.000608275 Function value and RMS = -10089.7031675046 0.0005521517 after 2323 LBFGS steps Proposed step size: 0.0013202982 New energy: -10089.7031693570 LBFGS step = 0.001320298 Function value and RMS = -10089.7031693570 0.0007266123 after 2324 LBFGS steps Proposed step size: 0.0022768069 New energy: -10089.7031714339 LBFGS step = 0.002276807 Function value and RMS = -10089.7031714339 0.0011156194 after 2325 LBFGS steps Proposed step size: 0.0030400195 New energy: -10089.7031737752 LBFGS step = 0.003040019 Function value and RMS = -10089.7031737752 0.0007157772 after 2326 LBFGS steps Proposed step size: 0.0007890297 New energy: -10089.7031752933 LBFGS step = 0.000789030 Function value and RMS = -10089.7031752933 0.0005138685 after 2327 LBFGS steps Proposed step size: 0.0013218785 New energy: -10089.7031769045 LBFGS step = 0.001321878 Function value and RMS = -10089.7031769045 0.0007752831 after 2328 LBFGS steps Proposed step size: 0.0012174491 New energy: -10089.7031780444 LBFGS step = 0.001217449 Function value and RMS = -10089.7031780444 0.0009809457 after 2329 LBFGS steps Proposed step size: 0.0007249039 New energy: -10089.7031792197 LBFGS step = 0.000724904 Function value and RMS = -10089.7031792197 0.0006646931 after 2330 LBFGS steps Proposed step size: 0.0023059389 New energy: -10089.7031813618 LBFGS step = 0.002305939 Function value and RMS = -10089.7031813618 0.0006416952 after 2331 LBFGS steps Proposed step size: 0.0011086298 New energy: -10089.7031824877 LBFGS step = 0.001108630 Function value and RMS = -10089.7031824877 0.0008131094 after 2332 LBFGS steps Proposed step size: 0.0017484259 New energy: -10089.7031842880 LBFGS step = 0.001748426 Function value and RMS = -10089.7031842880 0.0007606077 after 2333 LBFGS steps Proposed step size: 0.0045283317 New energy: -10089.7031838205 LBFGS step = 0.004528332 Function value and RMS = -10089.7031838205 0.0026813985 after 2334 LBFGS steps Proposed step size: 0.0005789418 New energy: -10089.7031882908 LBFGS step = 0.000578942 Function value and RMS = -10089.7031882908 0.0006241334 after 2335 LBFGS steps Proposed step size: 0.0000721069 New energy: -10089.7031890526 LBFGS step = 0.000072107 Function value and RMS = -10089.7031890526 0.0004371755 after 2336 LBFGS steps Proposed step size: 0.0010892951 New energy: -10089.7031905456 LBFGS step = 0.001089295 Function value and RMS = -10089.7031905456 0.0005526393 after 2337 LBFGS steps Proposed step size: 0.0018106977 New energy: -10089.7031920571 LBFGS step = 0.001810698 Function value and RMS = -10089.7031920571 0.0007692703 after 2338 LBFGS steps Proposed step size: 0.0037929210 New energy: -10089.7031934215 LBFGS step = 0.003792921 Function value and RMS = -10089.7031934215 0.0010685381 after 2339 LBFGS steps Proposed step size: 0.0004239520 New energy: -10089.7031950178 LBFGS step = 0.000423952 Function value and RMS = -10089.7031950178 0.0005036310 after 2340 LBFGS steps Proposed step size: 0.0004323074 New energy: -10089.7031960338 LBFGS step = 0.000432307 Function value and RMS = -10089.7031960338 0.0005689656 after 2341 LBFGS steps Proposed step size: 0.0010007130 New energy: -10089.7031974206 LBFGS step = 0.001000713 Function value and RMS = -10089.7031974206 0.0006795556 after 2342 LBFGS steps Proposed step size: 0.0028375155 New energy: -10089.7031973917 LBFGS step = 0.002837515 Function value and RMS = -10089.7031973917 0.0020340713 after 2343 LBFGS steps Proposed step size: 0.0003207735 New energy: -10089.7032001400 LBFGS step = 0.000320774 Function value and RMS = -10089.7032001400 0.0005869000 after 2344 LBFGS steps Proposed step size: 0.0004752289 New energy: -10089.7032010062 LBFGS step = 0.000475229 Function value and RMS = -10089.7032010062 0.0004326009 after 2345 LBFGS steps Proposed step size: 0.0014093702 New energy: -10089.7032022569 LBFGS step = 0.001409370 Function value and RMS = -10089.7032022569 0.0005836293 after 2346 LBFGS steps Proposed step size: 0.0019269680 New energy: -10089.7032036996 LBFGS step = 0.001926968 Function value and RMS = -10089.7032036996 0.0007636350 after 2347 LBFGS steps Proposed step size: 0.0037659509 New energy: -10089.7032050006 LBFGS step = 0.003765951 Function value and RMS = -10089.7032050006 0.0011572081 after 2348 LBFGS steps Proposed step size: 0.0000539894 New energy: -10089.7032065019 LBFGS step = 0.000053989 Function value and RMS = -10089.7032065019 0.0004860453 after 2349 LBFGS steps Proposed step size: 0.0001069576 New energy: -10089.7032073643 LBFGS step = 0.000106958 Function value and RMS = -10089.7032073643 0.0005304482 after 2350 LBFGS steps Proposed step size: 0.0006344499 New energy: -10089.7032084493 LBFGS step = 0.000634450 Function value and RMS = -10089.7032084493 0.0006560079 after 2351 LBFGS steps Proposed step size: 0.0021962703 New energy: -10089.7032090537 LBFGS step = 0.002196270 Function value and RMS = -10089.7032090537 0.0016659252 after 2352 LBFGS steps Proposed step size: 0.0007344279 New energy: -10089.7032109993 LBFGS step = 0.000734428 Function value and RMS = -10089.7032109993 0.0005644773 after 2353 LBFGS steps Proposed step size: 0.0008826357 New energy: -10089.7032117415 LBFGS step = 0.000882636 Function value and RMS = -10089.7032117415 0.0004387670 after 2354 LBFGS steps Proposed step size: 0.0014891622 New energy: -10089.7032126980 LBFGS step = 0.001489162 Function value and RMS = -10089.7032126980 0.0005902740 after 2355 LBFGS steps Proposed step size: 0.0019064691 New energy: -10089.7032142356 LBFGS step = 0.001906469 Function value and RMS = -10089.7032142356 0.0006971445 after 2356 LBFGS steps Proposed step size: 0.0043954986 New energy: -10089.7032131664 LBFGS step = 0.004395499 Function value and RMS = -10089.7032131664 0.0025588978 after 2357 LBFGS steps Proposed step size: 0.0006665942 New energy: -10089.7032171385 LBFGS step = 0.000666594 Function value and RMS = -10089.7032171385 0.0006009991 after 2358 LBFGS steps Proposed step size: 0.0002288222 New energy: -10089.7032178948 LBFGS step = 0.000228822 Function value and RMS = -10089.7032178948 0.0004274840 after 2359 LBFGS steps Proposed step size: 0.0005501836 New energy: -10089.7032192042 LBFGS step = 0.000550184 Function value and RMS = -10089.7032192042 0.0005756936 after 2360 LBFGS steps Proposed step size: 0.0015432296 New energy: -10089.7032206347 LBFGS step = 0.001543230 Function value and RMS = -10089.7032206347 0.0006404171 after 2361 LBFGS steps Proposed step size: 0.0044491677 New energy: -10089.7032188047 LBFGS step = 0.004449168 Function value and RMS = -10089.7032188047 0.0028498891 after 2362 LBFGS steps Proposed step size: 0.0000775318 New energy: -10089.7032234902 LBFGS step = 0.000077532 Function value and RMS = -10089.7032234902 0.0005912526 after 2363 LBFGS steps Proposed step size: 0.0004739163 New energy: -10089.7032241765 LBFGS step = 0.000473916 Function value and RMS = -10089.7032241765 0.0004081870 after 2364 LBFGS steps Proposed step size: 0.0017546385 New energy: -10089.7032254683 LBFGS step = 0.001754638 Function value and RMS = -10089.7032254683 0.0005517449 after 2365 LBFGS steps Proposed step size: 0.0016807713 New energy: -10089.7032269202 LBFGS step = 0.001680771 Function value and RMS = -10089.7032269202 0.0007034632 after 2366 LBFGS steps Proposed step size: 0.0041489824 New energy: -10089.7032275889 LBFGS step = 0.004148982 Function value and RMS = -10089.7032275889 0.0015003528 after 2367 LBFGS steps Proposed step size: 0.0005228995 New energy: -10089.7032296611 LBFGS step = 0.000522899 Function value and RMS = -10089.7032296611 0.0004987682 after 2368 LBFGS steps Proposed step size: 0.0002832313 New energy: -10089.7032304723 LBFGS step = 0.000283231 Function value and RMS = -10089.7032304723 0.0004972006 after 2369 LBFGS steps Proposed step size: 0.0006392353 New energy: -10089.7032316923 LBFGS step = 0.000639235 Function value and RMS = -10089.7032316923 0.0006394396 after 2370 LBFGS steps Proposed step size: 0.0021083045 New energy: -10089.7032327866 LBFGS step = 0.002108305 Function value and RMS = -10089.7032327866 0.0013660950 after 2371 LBFGS steps Proposed step size: 0.0016394090 New energy: -10089.7032343606 LBFGS step = 0.001639409 Function value and RMS = -10089.7032343606 0.0005903465 after 2372 LBFGS steps Proposed step size: 0.0015286537 New energy: -10089.7032354074 LBFGS step = 0.001528654 Function value and RMS = -10089.7032354074 0.0004550191 after 2373 LBFGS steps Proposed step size: 0.0017085182 New energy: -10089.7032363592 LBFGS step = 0.001708518 Function value and RMS = -10089.7032363592 0.0005709352 after 2374 LBFGS steps Proposed step size: 0.0019918456 New energy: -10089.7032377534 LBFGS step = 0.001991846 Function value and RMS = -10089.7032377534 0.0008316928 after 2375 LBFGS steps Proposed step size: 0.0024347907 New energy: -10089.7032391233 LBFGS step = 0.002434791 Function value and RMS = -10089.7032391233 0.0007553280 after 2376 LBFGS steps Proposed step size: 0.0001950494 New energy: -10089.7032403406 LBFGS step = 0.000195049 Function value and RMS = -10089.7032403406 0.0004721584 after 2377 LBFGS steps Proposed step size: 0.0002596502 New energy: -10089.7032416696 LBFGS step = 0.000259650 Function value and RMS = -10089.7032416696 0.0006053428 after 2378 LBFGS steps Proposed step size: 0.0007744751 New energy: -10089.7032426437 LBFGS step = 0.000774475 Function value and RMS = -10089.7032426437 0.0007843945 after 2379 LBFGS steps Proposed step size: 0.0019376553 New energy: -10089.7032441432 LBFGS step = 0.001937655 Function value and RMS = -10089.7032441432 0.0006052894 after 2380 LBFGS steps Proposed step size: 0.0033884743 New energy: -10089.7032454088 LBFGS step = 0.003388474 Function value and RMS = -10089.7032454088 0.0010478907 after 2381 LBFGS steps Proposed step size: 0.0015493314 New energy: -10089.7032468840 LBFGS step = 0.001549331 Function value and RMS = -10089.7032468840 0.0005521143 after 2382 LBFGS steps Proposed step size: 0.0005210180 New energy: -10089.7032478275 LBFGS step = 0.000521018 Function value and RMS = -10089.7032478275 0.0005671972 after 2383 LBFGS steps Proposed step size: 0.0011319611 New energy: -10089.7032495746 LBFGS step = 0.001131961 Function value and RMS = -10089.7032495746 0.0007318153 after 2384 LBFGS steps Proposed step size: 0.0021492583 New energy: -10089.7032497991 LBFGS step = 0.002149258 Function value and RMS = -10089.7032497991 0.0017371488 after 2385 LBFGS steps Proposed step size: 0.0002227969 New energy: -10089.7032518955 LBFGS step = 0.000222797 Function value and RMS = -10089.7032518955 0.0006089542 after 2386 LBFGS steps Proposed step size: 0.0003576520 New energy: -10089.7032529088 LBFGS step = 0.000357652 Function value and RMS = -10089.7032529088 0.0004879961 after 2387 LBFGS steps Proposed step size: 0.0013738093 New energy: -10089.7032543570 LBFGS step = 0.001373809 Function value and RMS = -10089.7032543570 0.0006724265 after 2388 LBFGS steps Proposed step size: 0.0022647729 New energy: -10089.7032562895 LBFGS step = 0.002264773 Function value and RMS = -10089.7032562895 0.0007476508 after 2389 LBFGS steps Proposed step size: 0.0052746068 New energy: -10089.7032535980 LBFGS step = 0.005274607 Function value and RMS = -10089.7032535980 0.0029463478 after 2390 LBFGS steps Proposed step size: 0.0010078283 New energy: -10089.7032591049 LBFGS step = 0.001007828 Function value and RMS = -10089.7032591049 0.0005542294 after 2391 LBFGS steps Proposed step size: 0.0000595130 New energy: -10089.7032597791 LBFGS step = 0.000059513 Function value and RMS = -10089.7032597791 0.0004318248 after 2392 LBFGS steps Proposed step size: 0.0010173998 New energy: -10089.7032612553 LBFGS step = 0.001017400 Function value and RMS = -10089.7032612553 0.0005848268 after 2393 LBFGS steps Proposed step size: 0.0015121973 New energy: -10089.7032626625 LBFGS step = 0.001512197 Function value and RMS = -10089.7032626625 0.0008168617 after 2394 LBFGS steps Proposed step size: 0.0029936668 New energy: -10089.7032644683 LBFGS step = 0.002993667 Function value and RMS = -10089.7032644683 0.0007110531 after 2395 LBFGS steps Proposed step size: 0.0010141269 New energy: -10089.7032659408 LBFGS step = 0.001014127 Function value and RMS = -10089.7032659408 0.0005089323 after 2396 LBFGS steps Proposed step size: 0.0015038544 New energy: -10089.7032674067 LBFGS step = 0.001503854 Function value and RMS = -10089.7032674067 0.0006758631 after 2397 LBFGS steps Proposed step size: 0.0015063809 New energy: -10089.7032683892 LBFGS step = 0.001506381 Function value and RMS = -10089.7032683892 0.0009558218 after 2398 LBFGS steps Proposed step size: 0.0009938825 New energy: -10089.7032695888 LBFGS step = 0.000993883 Function value and RMS = -10089.7032695888 0.0005822361 after 2399 LBFGS steps Proposed step size: 0.0017971782 New energy: -10089.7032709830 LBFGS step = 0.001797178 Function value and RMS = -10089.7032709830 0.0005195327 after 2400 LBFGS steps Proposed step size: 0.0011522085 New energy: -10089.7032717168 LBFGS step = 0.001152209 Function value and RMS = -10089.7032717168 0.0006545888 after 2401 LBFGS steps Proposed step size: 0.0019764697 New energy: -10089.7032730561 LBFGS step = 0.001976470 Function value and RMS = -10089.7032730561 0.0006077237 after 2402 LBFGS steps Proposed step size: 0.0027965210 New energy: -10089.7032741951 LBFGS step = 0.002796521 Function value and RMS = -10089.7032741951 0.0013216319 after 2403 LBFGS steps Proposed step size: 0.0006657738 New energy: -10089.7032757457 LBFGS step = 0.000665774 Function value and RMS = -10089.7032757457 0.0005198934 after 2404 LBFGS steps Proposed step size: 0.0002341424 New energy: -10089.7032765588 LBFGS step = 0.000234142 Function value and RMS = -10089.7032765588 0.0004560457 after 2405 LBFGS steps Proposed step size: 0.0008556642 New energy: -10089.7032775460 LBFGS step = 0.000855664 Function value and RMS = -10089.7032775460 0.0005408609 after 2406 LBFGS steps Proposed step size: 0.0023806244 New energy: -10089.7032783972 LBFGS step = 0.002380624 Function value and RMS = -10089.7032783972 0.0013348793 after 2407 LBFGS steps Proposed step size: 0.0011764337 New energy: -10089.7032799311 LBFGS step = 0.001176434 Function value and RMS = -10089.7032799311 0.0005566220 after 2408 LBFGS steps Proposed step size: 0.0010761529 New energy: -10089.7032808186 LBFGS step = 0.001076153 Function value and RMS = -10089.7032808186 0.0004230112 after 2409 LBFGS steps Proposed step size: 0.0013873551 New energy: -10089.7032817779 LBFGS step = 0.001387355 Function value and RMS = -10089.7032817779 0.0005334882 after 2410 LBFGS steps Proposed step size: 0.0020411253 New energy: -10089.7032831823 LBFGS step = 0.002041125 Function value and RMS = -10089.7032831823 0.0008777749 after 2411 LBFGS steps Proposed step size: 0.0027462028 New energy: -10089.7032848280 LBFGS step = 0.002746203 Function value and RMS = -10089.7032848280 0.0006782605 after 2412 LBFGS steps Proposed step size: 0.0007538041 New energy: -10089.7032862315 LBFGS step = 0.000753804 Function value and RMS = -10089.7032862315 0.0005272282 after 2413 LBFGS steps Proposed step size: 0.0010947753 New energy: -10089.7032877617 LBFGS step = 0.001094775 Function value and RMS = -10089.7032877617 0.0007361612 after 2414 LBFGS steps Proposed step size: 0.0009728952 New energy: -10089.7032888327 LBFGS step = 0.000972895 Function value and RMS = -10089.7032888327 0.0007264207 after 2415 LBFGS steps Proposed step size: 0.0015116732 New energy: -10089.7032901524 LBFGS step = 0.001511673 Function value and RMS = -10089.7032901524 0.0006458850 after 2416 LBFGS steps Proposed step size: 0.0036000584 New energy: -10089.7032914599 LBFGS step = 0.003600058 Function value and RMS = -10089.7032914599 0.0011628302 after 2417 LBFGS steps Proposed step size: 0.0014668416 New energy: -10089.7032929156 LBFGS step = 0.001466842 Function value and RMS = -10089.7032929156 0.0006239990 after 2418 LBFGS steps Proposed step size: 0.0002847489 New energy: -10089.7032936001 LBFGS step = 0.000284749 Function value and RMS = -10089.7032936001 0.0005721302 after 2419 LBFGS steps Proposed step size: 0.0018654722 New energy: -10089.7032958586 LBFGS step = 0.001865472 Function value and RMS = -10089.7032958586 0.0006980772 after 2420 LBFGS steps Proposed step size: 0.0025181594 New energy: -10089.7032960420 LBFGS step = 0.002518159 Function value and RMS = -10089.7032960420 0.0016879652 after 2421 LBFGS steps Proposed step size: 0.0000373340 New energy: -10089.7032977799 LBFGS step = 0.000037334 Function value and RMS = -10089.7032977799 0.0006729060 after 2422 LBFGS steps Proposed step size: 0.0007396107 New energy: -10089.7032987298 LBFGS step = 0.000739611 Function value and RMS = -10089.7032987298 0.0004356543 after 2423 LBFGS steps Proposed step size: 0.0019019713 New energy: -10089.7033001091 LBFGS step = 0.001901971 Function value and RMS = -10089.7033001091 0.0006410740 after 2424 LBFGS steps Proposed step size: 0.0021524460 New energy: -10089.7033016449 LBFGS step = 0.002152446 Function value and RMS = -10089.7033016449 0.0006909861 after 2425 LBFGS steps Proposed step size: 0.0048315754 New energy: -10089.7033022083 LBFGS step = 0.004831575 Function value and RMS = -10089.7033022083 0.0022282682 after 2426 LBFGS steps Proposed step size: 0.0009067672 New energy: -10089.7033054065 LBFGS step = 0.000906767 Function value and RMS = -10089.7033054065 0.0005892368 after 2427 LBFGS steps Proposed step size: 0.0001415881 New energy: -10089.7033062344 LBFGS step = 0.000141588 Function value and RMS = -10089.7033062344 0.0003889175 after 2428 LBFGS steps Proposed step size: 0.0006058524 New energy: -10089.7033072822 LBFGS step = 0.000605852 Function value and RMS = -10089.7033072822 0.0005136519 after 2429 LBFGS steps Proposed step size: 0.0014527794 New energy: -10089.7033087639 LBFGS step = 0.001452779 Function value and RMS = -10089.7033087639 0.0006833699 after 2430 LBFGS steps Proposed step size: 0.0046065012 New energy: -10089.7033091672 LBFGS step = 0.004606501 Function value and RMS = -10089.7033091672 0.0018937144 after 2431 LBFGS steps Proposed step size: 0.0002516896 New energy: -10089.7033119593 LBFGS step = 0.000251690 Function value and RMS = -10089.7033119593 0.0005170863 after 2432 LBFGS steps Proposed step size: 0.0003168551 New energy: -10089.7033125749 LBFGS step = 0.000316855 Function value and RMS = -10089.7033125749 0.0004527740 after 2433 LBFGS steps Proposed step size: 0.0013487111 New energy: -10089.7033138741 LBFGS step = 0.001348711 Function value and RMS = -10089.7033138741 0.0005665239 after 2434 LBFGS steps Proposed step size: 0.0023111339 New energy: -10089.7033153046 LBFGS step = 0.002311134 Function value and RMS = -10089.7033153046 0.0010154126 after 2435 LBFGS steps Proposed step size: 0.0025509469 New energy: -10089.7033168674 LBFGS step = 0.002550947 Function value and RMS = -10089.7033168674 0.0006787562 after 2436 LBFGS steps Proposed step size: 0.0007503893 New energy: -10089.7033180017 LBFGS step = 0.000750389 Function value and RMS = -10089.7033180017 0.0004849535 after 2437 LBFGS steps Proposed step size: 0.0015015306 New energy: -10089.7033195104 LBFGS step = 0.001501531 Function value and RMS = -10089.7033195104 0.0007479282 after 2438 LBFGS steps Proposed step size: 0.0013235197 New energy: -10089.7033205098 LBFGS step = 0.001323520 Function value and RMS = -10089.7033205098 0.0008869449 after 2439 LBFGS steps Proposed step size: 0.0009931629 New energy: -10089.7033216562 LBFGS step = 0.000993163 Function value and RMS = -10089.7033216562 0.0006929995 after 2440 LBFGS steps Proposed step size: 0.0038222333 New energy: -10089.7033235244 LBFGS step = 0.003822233 Function value and RMS = -10089.7033235244 0.0009631635 after 2441 LBFGS steps Proposed step size: 0.0009476089 New energy: -10089.7033244949 LBFGS step = 0.000947609 Function value and RMS = -10089.7033244949 0.0008642654 after 2442 LBFGS steps Proposed step size: 0.0001558104 New energy: -10089.7033251105 LBFGS step = 0.000155810 Function value and RMS = -10089.7033251105 0.0005641134 after 2443 LBFGS steps Proposed step size: 0.0006792205 New energy: -10089.7033267077 LBFGS step = 0.000679221 Function value and RMS = -10089.7033267077 0.0004303940 after 2444 LBFGS steps Proposed step size: 0.0012144615 New energy: -10089.7033276046 LBFGS step = 0.001214461 Function value and RMS = -10089.7033276046 0.0005505886 after 2445 LBFGS steps Proposed step size: 0.0030957012 New energy: -10089.7033283198 LBFGS step = 0.003095701 Function value and RMS = -10089.7033283198 0.0017378174 after 2446 LBFGS steps Proposed step size: 0.0013028323 New energy: -10089.7033305606 LBFGS step = 0.001302832 Function value and RMS = -10089.7033305606 0.0005948305 after 2447 LBFGS steps Proposed step size: 0.0007986318 New energy: -10089.7033314882 LBFGS step = 0.000798632 Function value and RMS = -10089.7033314882 0.0004168556 after 2448 LBFGS steps Proposed step size: 0.0012808258 New energy: -10089.7033326570 LBFGS step = 0.001280826 Function value and RMS = -10089.7033326570 0.0005413647 after 2449 LBFGS steps Proposed step size: 0.0018273479 New energy: -10089.7033342700 LBFGS step = 0.001827348 Function value and RMS = -10089.7033342700 0.0006509284 after 2450 LBFGS steps Proposed step size: 0.0040214645 New energy: -10089.7033338267 LBFGS step = 0.004021465 Function value and RMS = -10089.7033338267 0.0018367047 after 2451 LBFGS steps Proposed step size: 0.0010452571 New energy: -10089.7033364316 LBFGS step = 0.001045257 Function value and RMS = -10089.7033364316 0.0004163393 after 2452 LBFGS steps Proposed step size: 0.0001810658 New energy: -10089.7033368396 LBFGS step = 0.000181066 Function value and RMS = -10089.7033368396 0.0003781115 after 2453 LBFGS steps Proposed step size: 0.0005280865 New energy: -10089.7033378482 LBFGS step = 0.000528087 Function value and RMS = -10089.7033378482 0.0005478209 after 2454 LBFGS steps Proposed step size: 0.0017801245 New energy: -10089.7033386864 LBFGS step = 0.001780125 Function value and RMS = -10089.7033386864 0.0011526325 after 2455 LBFGS steps Proposed step size: 0.0009407894 New energy: -10089.7033398431 LBFGS step = 0.000940789 Function value and RMS = -10089.7033398431 0.0005400345 after 2456 LBFGS steps Proposed step size: 0.0013837046 New energy: -10089.7033407111 LBFGS step = 0.001383705 Function value and RMS = -10089.7033407111 0.0004236396 after 2457 LBFGS steps Proposed step size: 0.0013149828 New energy: -10089.7033413593 LBFGS step = 0.001314983 Function value and RMS = -10089.7033413593 0.0005129498 after 2458 LBFGS steps Proposed step size: 0.0022498745 New energy: -10089.7033427162 LBFGS step = 0.002249875 Function value and RMS = -10089.7033427162 0.0008570198 after 2459 LBFGS steps Proposed step size: 0.0024479727 New energy: -10089.7033439288 LBFGS step = 0.002447973 Function value and RMS = -10089.7033439288 0.0007635037 after 2460 LBFGS steps Proposed step size: 0.0000751635 New energy: -10089.7033450725 LBFGS step = 0.000075163 Function value and RMS = -10089.7033450725 0.0004903316 after 2461 LBFGS steps Proposed step size: 0.0001678963 New energy: -10089.7033464285 LBFGS step = 0.000167896 Function value and RMS = -10089.7033464285 0.0005954318 after 2462 LBFGS steps Proposed step size: 0.0010050775 New energy: -10089.7033473533 LBFGS step = 0.001005078 Function value and RMS = -10089.7033473533 0.0008711168 after 2463 LBFGS steps Proposed step size: 0.0012757707 New energy: -10089.7033485295 LBFGS step = 0.001275771 Function value and RMS = -10089.7033485295 0.0006797762 after 2464 LBFGS steps Proposed step size: 0.0033266636 New energy: -10089.7033502758 LBFGS step = 0.003326664 Function value and RMS = -10089.7033502758 0.0007835559 after 2465 LBFGS steps Proposed step size: 0.0024308877 New energy: -10089.7033511093 LBFGS step = 0.002430888 Function value and RMS = -10089.7033511093 0.0008372516 after 2466 LBFGS steps Proposed step size: 0.0002186819 New energy: -10089.7033518208 LBFGS step = 0.000218682 Function value and RMS = -10089.7033518208 0.0005381377 after 2467 LBFGS steps Proposed step size: 0.0003078083 New energy: -10089.7033532104 LBFGS step = 0.000307808 Function value and RMS = -10089.7033532104 0.0004690111 after 2468 LBFGS steps Proposed step size: 0.0009913906 New energy: -10089.7033541435 LBFGS step = 0.000991391 Function value and RMS = -10089.7033541435 0.0005718732 after 2469 LBFGS steps Proposed step size: 0.0026215010 New energy: -10089.7033546995 LBFGS step = 0.002621501 Function value and RMS = -10089.7033546995 0.0015139250 after 2470 LBFGS steps Proposed step size: 0.0009038793 New energy: -10089.7033563619 LBFGS step = 0.000903879 Function value and RMS = -10089.7033563619 0.0005018305 after 2471 LBFGS steps Proposed step size: 0.0006056481 New energy: -10089.7033570744 LBFGS step = 0.000605648 Function value and RMS = -10089.7033570744 0.0004069446 after 2472 LBFGS steps Proposed step size: 0.0012580600 New energy: -10089.7033579946 LBFGS step = 0.001258060 Function value and RMS = -10089.7033579946 0.0004984762 after 2473 LBFGS steps Proposed step size: 0.0015424228 New energy: -10089.7033591960 LBFGS step = 0.001542423 Function value and RMS = -10089.7033591960 0.0006457041 after 2474 LBFGS steps Proposed step size: 0.0028739700 New energy: -10089.7033597631 LBFGS step = 0.002873970 Function value and RMS = -10089.7033597631 0.0011618466 after 2475 LBFGS steps Proposed step size: 0.0004409643 New energy: -10089.7033611378 LBFGS step = 0.000440964 Function value and RMS = -10089.7033611378 0.0003882809 after 2476 LBFGS steps Proposed step size: 0.0001484898 New energy: -10089.7033616193 LBFGS step = 0.000148490 Function value and RMS = -10089.7033616193 0.0004017201 after 2477 LBFGS steps Proposed step size: 0.0004275116 New energy: -10089.7033623802 LBFGS step = 0.000427512 Function value and RMS = -10089.7033623802 0.0004998310 after 2478 LBFGS steps Proposed step size: 0.0018531962 New energy: -10089.7033632649 LBFGS step = 0.001853196 Function value and RMS = -10089.7033632649 0.0012029837 after 2479 LBFGS steps Proposed step size: 0.0012320295 New energy: -10089.7033647671 LBFGS step = 0.001232030 Function value and RMS = -10089.7033647671 0.0005226173 after 2480 LBFGS steps Proposed step size: 0.0010458074 New energy: -10089.7033655103 LBFGS step = 0.001045807 Function value and RMS = -10089.7033655103 0.0004017726 after 2481 LBFGS steps Proposed step size: 0.0015024357 New energy: -10089.7033663047 LBFGS step = 0.001502436 Function value and RMS = -10089.7033663047 0.0005129414 after 2482 LBFGS steps Proposed step size: 0.0016783554 New energy: -10089.7033671467 LBFGS step = 0.001678355 Function value and RMS = -10089.7033671467 0.0009484976 after 2483 LBFGS steps Proposed step size: 0.0009583224 New energy: -10089.7033682484 LBFGS step = 0.000958322 Function value and RMS = -10089.7033682484 0.0005487038 after 2484 LBFGS steps Proposed step size: 0.0006135230 New energy: -10089.7033692943 LBFGS step = 0.000613523 Function value and RMS = -10089.7033692943 0.0004211302 after 2485 LBFGS steps Proposed step size: 0.0005845249 New energy: -10089.7033700710 LBFGS step = 0.000584525 Function value and RMS = -10089.7033700710 0.0005344559 after 2486 LBFGS steps Proposed step size: 0.0015015895 New energy: -10089.7033709371 LBFGS step = 0.001501590 Function value and RMS = -10089.7033709371 0.0008856904 after 2487 LBFGS steps Proposed step size: 0.0007506716 New energy: -10089.7033719467 LBFGS step = 0.000750672 Function value and RMS = -10089.7033719467 0.0004919636 after 2488 LBFGS steps Proposed step size: 0.0011837302 New energy: -10089.7033729088 LBFGS step = 0.001183730 Function value and RMS = -10089.7033729088 0.0004674804 after 2489 LBFGS steps Proposed step size: 0.0012663837 New energy: -10089.7033737116 LBFGS step = 0.001266384 Function value and RMS = -10089.7033737116 0.0005555922 after 2490 LBFGS steps Proposed step size: 0.0025749342 New energy: -10089.7033744687 LBFGS step = 0.002574934 Function value and RMS = -10089.7033744687 0.0011997227 after 2491 LBFGS steps Proposed step size: 0.0004731927 New energy: -10089.7033757158 LBFGS step = 0.000473193 Function value and RMS = -10089.7033757158 0.0004828584 after 2492 LBFGS steps Proposed step size: 0.0000841593 New energy: -10089.7033762680 LBFGS step = 0.000084159 Function value and RMS = -10089.7033762680 0.0004044240 after 2493 LBFGS steps Proposed step size: 0.0004246902 New energy: -10089.7033769693 LBFGS step = 0.000424690 Function value and RMS = -10089.7033769693 0.0004802680 after 2494 LBFGS steps Proposed step size: 0.0012239214 New energy: -10089.7033780105 LBFGS step = 0.001223921 Function value and RMS = -10089.7033780105 0.0007119623 after 2495 LBFGS steps Proposed step size: 0.0020009708 New energy: -10089.7033790834 LBFGS step = 0.002000971 Function value and RMS = -10089.7033790834 0.0006640406 after 2496 LBFGS steps Proposed step size: 0.0007219159 New energy: -10089.7033799710 LBFGS step = 0.000721916 Function value and RMS = -10089.7033799710 0.0004213616 after 2497 LBFGS steps Proposed step size: 0.0010248353 New energy: -10089.7033808436 LBFGS step = 0.001024835 Function value and RMS = -10089.7033808436 0.0005058453 after 2498 LBFGS steps Proposed step size: 0.0009152821 New energy: -10089.7033816492 LBFGS step = 0.000915282 Function value and RMS = -10089.7033816492 0.0006490920 after 2499 LBFGS steps Proposed step size: 0.0015302896 New energy: -10089.7033829503 LBFGS step = 0.001530290 Function value and RMS = -10089.7033829503 0.0005184404 after 2500 LBFGS steps Proposed step size: 0.0018471615 New energy: -10089.7033838723 LBFGS step = 0.001847162 Function value and RMS = -10089.7033838723 0.0009918861 after 2501 LBFGS steps Proposed step size: 0.0007643874 New energy: -10089.7033850048 LBFGS step = 0.000764387 Function value and RMS = -10089.7033850048 0.0004549868 after 2502 LBFGS steps Proposed step size: 0.0001798155 New energy: -10089.7033856334 LBFGS step = 0.000179815 Function value and RMS = -10089.7033856334 0.0004077001 after 2503 LBFGS steps Proposed step size: 0.0008437757 New energy: -10089.7033865275 LBFGS step = 0.000843776 Function value and RMS = -10089.7033865275 0.0005484874 after 2504 LBFGS steps Proposed step size: 0.0016004736 New energy: -10089.7033868525 LBFGS step = 0.001600474 Function value and RMS = -10089.7033868525 0.0010429515 after 2505 LBFGS steps Proposed step size: 0.0002870799 New energy: -10089.7033878155 LBFGS step = 0.000287080 Function value and RMS = -10089.7033878155 0.0004612937 after 2506 LBFGS steps Proposed step size: 0.0007168686 New energy: -10089.7033885354 LBFGS step = 0.000716869 Function value and RMS = -10089.7033885354 0.0004018652 after 2507 LBFGS steps Proposed step size: 0.0010387580 New energy: -10089.7033893373 LBFGS step = 0.001038758 Function value and RMS = -10089.7033893373 0.0004979356 after 2508 LBFGS steps Proposed step size: 0.0016652375 New energy: -10089.7033905163 LBFGS step = 0.001665238 Function value and RMS = -10089.7033905163 0.0007896544 after 2509 LBFGS steps Proposed step size: 0.0024172980 New energy: -10089.7033915669 LBFGS step = 0.002417298 Function value and RMS = -10089.7033915669 0.0006654379 after 2510 LBFGS steps Proposed step size: 0.0000828591 New energy: -10089.7033924265 LBFGS step = 0.000082859 Function value and RMS = -10089.7033924265 0.0003842589 after 2511 LBFGS steps Proposed step size: 0.0001671734 New energy: -10089.7033933634 LBFGS step = 0.000167173 Function value and RMS = -10089.7033933634 0.0004846423 after 2512 LBFGS steps Proposed step size: 0.0008510231 New energy: -10089.7033941066 LBFGS step = 0.000851023 Function value and RMS = -10089.7033941066 0.0006810433 after 2513 LBFGS steps Proposed step size: 0.0016112259 New energy: -10089.7033952670 LBFGS step = 0.001611226 Function value and RMS = -10089.7033952670 0.0005180826 after 2514 LBFGS steps Proposed step size: 0.0018858929 New energy: -10089.7033964572 LBFGS step = 0.001885893 Function value and RMS = -10089.7033964572 0.0005810491 after 2515 LBFGS steps Proposed step size: 0.0025902501 New energy: -10089.7033975413 LBFGS step = 0.002590250 Function value and RMS = -10089.7033975413 0.0007527411 after 2516 LBFGS steps Proposed step size: 0.0002358483 New energy: -10089.7033984475 LBFGS step = 0.000235848 Function value and RMS = -10089.7033984475 0.0005167190 after 2517 LBFGS steps Proposed step size: 0.0002414684 New energy: -10089.7033993574 LBFGS step = 0.000241468 Function value and RMS = -10089.7033993574 0.0004791606 after 2518 LBFGS steps Proposed step size: 0.0008473267 New energy: -10089.7034002598 LBFGS step = 0.000847327 Function value and RMS = -10089.7034002598 0.0006275826 after 2519 LBFGS steps Proposed step size: 0.0014730960 New energy: -10089.7034011921 LBFGS step = 0.001473096 Function value and RMS = -10089.7034011921 0.0006334427 after 2520 LBFGS steps Proposed step size: 0.0009550422 New energy: -10089.7034019874 LBFGS step = 0.000955042 Function value and RMS = -10089.7034019874 0.0004623443 after 2521 LBFGS steps Proposed step size: 0.0017439809 New energy: -10089.7034030445 LBFGS step = 0.001743981 Function value and RMS = -10089.7034030445 0.0005258262 after 2522 LBFGS steps Proposed step size: 0.0010228790 New energy: -10089.7034036973 LBFGS step = 0.001022879 Function value and RMS = -10089.7034036973 0.0006920655 after 2523 LBFGS steps Proposed step size: 0.0005672988 New energy: -10089.7034044750 LBFGS step = 0.000567299 Function value and RMS = -10089.7034044750 0.0005235906 after 2524 LBFGS steps Proposed step size: 0.0014340100 New energy: -10089.7034057993 LBFGS step = 0.001434010 Function value and RMS = -10089.7034057993 0.0006076405 after 2525 LBFGS steps Proposed step size: 0.0007917004 New energy: -10089.7034063851 LBFGS step = 0.000791700 Function value and RMS = -10089.7034063851 0.0007612642 after 2526 LBFGS steps Proposed step size: 0.0003060707 New energy: -10089.7034070082 LBFGS step = 0.000306071 Function value and RMS = -10089.7034070082 0.0005222205 after 2527 LBFGS steps Proposed step size: 0.0011720060 New energy: -10089.7034083111 LBFGS step = 0.001172006 Function value and RMS = -10089.7034083111 0.0004717388 after 2528 LBFGS steps Proposed step size: 0.0007947984 New energy: -10089.7034089072 LBFGS step = 0.000794798 Function value and RMS = -10089.7034089072 0.0005611255 after 2529 LBFGS steps Proposed step size: 0.0021956391 New energy: -10089.7034103386 LBFGS step = 0.002195639 Function value and RMS = -10089.7034103386 0.0006179699 after 2530 LBFGS steps Proposed step size: 0.0015313650 New energy: -10089.7034112681 LBFGS step = 0.001531365 Function value and RMS = -10089.7034112681 0.0010522977 after 2531 LBFGS steps Proposed step size: 0.0002648967 New energy: -10089.7034123130 LBFGS step = 0.000264897 Function value and RMS = -10089.7034123130 0.0005645931 after 2532 LBFGS steps Proposed step size: 0.0004643037 New energy: -10089.7034133663 LBFGS step = 0.000464304 Function value and RMS = -10089.7034133663 0.0004649349 after 2533 LBFGS steps Proposed step size: 0.0008195056 New energy: -10089.7034142027 LBFGS step = 0.000819506 Function value and RMS = -10089.7034142027 0.0005324755 after 2534 LBFGS steps Proposed step size: 0.0026015980 New energy: -10089.7034153435 LBFGS step = 0.002601598 Function value and RMS = -10089.7034153435 0.0012300447 after 2535 LBFGS steps Proposed step size: 0.0013903287 New energy: -10089.7034168039 LBFGS step = 0.001390329 Function value and RMS = -10089.7034168039 0.0005434774 after 2536 LBFGS steps Proposed step size: 0.0006071002 New energy: -10089.7034176150 LBFGS step = 0.000607100 Function value and RMS = -10089.7034176150 0.0004355899 after 2537 LBFGS steps Proposed step size: 0.0013821230 New energy: -10089.7034187410 LBFGS step = 0.001382123 Function value and RMS = -10089.7034187410 0.0005738124 after 2538 LBFGS steps Proposed step size: 0.0015713006 New energy: -10089.7034195317 LBFGS step = 0.001571301 Function value and RMS = -10089.7034195317 0.0011519332 after 2539 LBFGS steps Proposed step size: 0.0008421417 New energy: -10089.7034206903 LBFGS step = 0.000842142 Function value and RMS = -10089.7034206903 0.0006122357 after 2540 LBFGS steps Proposed step size: 0.0012682263 New energy: -10089.7034219718 LBFGS step = 0.001268226 Function value and RMS = -10089.7034219718 0.0004497289 after 2541 LBFGS steps Proposed step size: 0.0009791487 New energy: -10089.7034227122 LBFGS step = 0.000979149 Function value and RMS = -10089.7034227122 0.0005232527 after 2542 LBFGS steps Proposed step size: 0.0023409673 New energy: -10089.7034236360 LBFGS step = 0.002340967 Function value and RMS = -10089.7034236360 0.0012171882 after 2543 LBFGS steps Proposed step size: 0.0009712510 New energy: -10089.7034249371 LBFGS step = 0.000971251 Function value and RMS = -10089.7034249371 0.0004928974 after 2544 LBFGS steps Proposed step size: 0.0004353496 New energy: -10089.7034256374 LBFGS step = 0.000435350 Function value and RMS = -10089.7034256374 0.0004047733 after 2545 LBFGS steps Proposed step size: 0.0008730413 New energy: -10089.7034266219 LBFGS step = 0.000873041 Function value and RMS = -10089.7034266219 0.0005055645 after 2546 LBFGS steps Proposed step size: 0.0015830287 New energy: -10089.7034276454 LBFGS step = 0.001583029 Function value and RMS = -10089.7034276454 0.0008918948 after 2547 LBFGS steps Proposed step size: 0.0017369318 New energy: -10089.7034289036 LBFGS step = 0.001736932 Function value and RMS = -10089.7034289036 0.0005241182 after 2548 LBFGS steps Proposed step size: 0.0009270147 New energy: -10089.7034296887 LBFGS step = 0.000927015 Function value and RMS = -10089.7034296887 0.0004068240 after 2549 LBFGS steps Proposed step size: 0.0015042630 New energy: -10089.7034307653 LBFGS step = 0.001504263 Function value and RMS = -10089.7034307653 0.0007344349 after 2550 LBFGS steps Proposed step size: 0.0010313764 New energy: -10089.7034316640 LBFGS step = 0.001031376 Function value and RMS = -10089.7034316640 0.0006511970 after 2551 LBFGS steps Proposed step size: 0.0005411550 New energy: -10089.7034324082 LBFGS step = 0.000541155 Function value and RMS = -10089.7034324082 0.0005166004 after 2552 LBFGS steps Proposed step size: 0.0019927949 New energy: -10089.7034337632 LBFGS step = 0.001992795 Function value and RMS = -10089.7034337632 0.0008517693 after 2553 LBFGS steps Proposed step size: 0.0012136539 New energy: -10089.7034345875 LBFGS step = 0.001213654 Function value and RMS = -10089.7034345875 0.0007187995 after 2554 LBFGS steps Proposed step size: 0.0003243206 New energy: -10089.7034352878 LBFGS step = 0.000324321 Function value and RMS = -10089.7034352878 0.0005495941 after 2555 LBFGS steps Proposed step size: 0.0025191475 New energy: -10089.7034371626 LBFGS step = 0.002519147 Function value and RMS = -10089.7034371626 0.0005405374 after 2556 LBFGS steps Proposed step size: 0.0014900855 New energy: -10089.7034376906 LBFGS step = 0.001490085 Function value and RMS = -10089.7034376906 0.0009286691 after 2557 LBFGS steps Proposed step size: 0.0005996231 New energy: -10089.7034385474 LBFGS step = 0.000599623 Function value and RMS = -10089.7034385474 0.0006135270 after 2558 LBFGS steps Proposed step size: 0.0020722497 New energy: -10089.7034401717 LBFGS step = 0.002072250 Function value and RMS = -10089.7034401717 0.0004646871 after 2559 LBFGS steps Proposed step size: 0.0011526552 New energy: -10089.7034410713 LBFGS step = 0.001152655 Function value and RMS = -10089.7034410713 0.0005110120 after 2560 LBFGS steps Proposed step size: 0.0036926408 New energy: -10089.7034407351 LBFGS step = 0.003692641 Function value and RMS = -10089.7034407351 0.0019644806 after 2561 LBFGS steps Proposed step size: 0.0003152712 New energy: -10089.7034432786 LBFGS step = 0.000315271 Function value and RMS = -10089.7034432786 0.0004781338 after 2562 LBFGS steps Proposed step size: 0.0000517810 New energy: -10089.7034437293 LBFGS step = 0.000051781 Function value and RMS = -10089.7034437293 0.0003720098 after 2563 LBFGS steps Proposed step size: 0.0008981015 New energy: -10089.7034448190 LBFGS step = 0.000898102 Function value and RMS = -10089.7034448190 0.0004940424 after 2564 LBFGS steps Proposed step size: 0.0013968199 New energy: -10089.7034459561 LBFGS step = 0.001396820 Function value and RMS = -10089.7034459561 0.0008297725 after 2565 LBFGS steps Proposed step size: 0.0022411465 New energy: -10089.7034472777 LBFGS step = 0.002241146 Function value and RMS = -10089.7034472777 0.0005505537 after 2566 LBFGS steps Proposed step size: 0.0011807952 New energy: -10089.7034481270 LBFGS step = 0.001180795 Function value and RMS = -10089.7034481270 0.0004472723 after 2567 LBFGS steps Proposed step size: 0.0015947923 New energy: -10089.7034491496 LBFGS step = 0.001594792 Function value and RMS = -10089.7034491496 0.0005571321 after 2568 LBFGS steps Proposed step size: 0.0006900240 New energy: -10089.7034500232 LBFGS step = 0.000690024 Function value and RMS = -10089.7034500232 0.0005684631 after 2569 LBFGS steps Proposed step size: 0.0009190080 New energy: -10089.7034509638 LBFGS step = 0.000919008 Function value and RMS = -10089.7034509638 0.0005046553 after 2570 LBFGS steps Proposed step size: 0.0015683253 New energy: -10089.7034517014 LBFGS step = 0.001568325 Function value and RMS = -10089.7034517014 0.0009416730 after 2571 LBFGS steps Proposed step size: 0.0002637586 New energy: -10089.7034526253 LBFGS step = 0.000263759 Function value and RMS = -10089.7034526253 0.0004799969 after 2572 LBFGS steps Proposed step size: 0.0005786837 New energy: -10089.7034533499 LBFGS step = 0.000578684 Function value and RMS = -10089.7034533499 0.0004731109 after 2573 LBFGS steps Proposed step size: 0.0012587528 New energy: -10089.7034543129 LBFGS step = 0.001258753 Function value and RMS = -10089.7034543129 0.0005695981 after 2574 LBFGS steps Proposed step size: 0.0019499320 New energy: -10089.7034555087 LBFGS step = 0.001949932 Function value and RMS = -10089.7034555087 0.0009219230 after 2575 LBFGS steps Proposed step size: 0.0022998940 New energy: -10089.7034568228 LBFGS step = 0.002299894 Function value and RMS = -10089.7034568228 0.0005241391 after 2576 LBFGS steps Proposed step size: 0.0007008968 New energy: -10089.7034577401 LBFGS step = 0.000700897 Function value and RMS = -10089.7034577401 0.0004099477 after 2577 LBFGS steps Proposed step size: 0.0011358894 New energy: -10089.7034588978 LBFGS step = 0.001135889 Function value and RMS = -10089.7034588978 0.0006539035 after 2578 LBFGS steps Proposed step size: 0.0013267756 New energy: -10089.7034595851 LBFGS step = 0.001326776 Function value and RMS = -10089.7034595851 0.0009513419 after 2579 LBFGS steps Proposed step size: 0.0003977626 New energy: -10089.7034605928 LBFGS step = 0.000397763 Function value and RMS = -10089.7034605928 0.0005519187 after 2580 LBFGS steps Proposed step size: 0.0014282957 New energy: -10089.7034618706 LBFGS step = 0.001428296 Function value and RMS = -10089.7034618706 0.0004893020 after 2581 LBFGS steps Proposed step size: 0.0010900165 New energy: -10089.7034625774 LBFGS step = 0.001090016 Function value and RMS = -10089.7034625774 0.0005506770 after 2582 LBFGS steps Proposed step size: 0.0033076730 New energy: -10089.7034631418 LBFGS step = 0.003307673 Function value and RMS = -10089.7034631418 0.0016826244 after 2583 LBFGS steps Proposed step size: 0.0008080175 New energy: -10089.7034651544 LBFGS step = 0.000808017 Function value and RMS = -10089.7034651544 0.0005016130 after 2584 LBFGS steps Proposed step size: 0.0001204868 New energy: -10089.7034658622 LBFGS step = 0.000120487 Function value and RMS = -10089.7034658622 0.0003899621 after 2585 LBFGS steps Proposed step size: 0.0006730286 New energy: -10089.7034668941 LBFGS step = 0.000673029 Function value and RMS = -10089.7034668941 0.0005004625 after 2586 LBFGS steps Proposed step size: 0.0014111605 New energy: -10089.7034681169 LBFGS step = 0.001411160 Function value and RMS = -10089.7034681169 0.0007471430 after 2587 LBFGS steps Proposed step size: 0.0024229077 New energy: -10089.7034694441 LBFGS step = 0.002422908 Function value and RMS = -10089.7034694441 0.0006208876 after 2588 LBFGS steps Proposed step size: 0.0007272003 New energy: -10089.7034703251 LBFGS step = 0.000727200 Function value and RMS = -10089.7034703251 0.0004103956 after 2589 LBFGS steps Proposed step size: 0.0010548975 New energy: -10089.7034713402 LBFGS step = 0.001054898 Function value and RMS = -10089.7034713402 0.0005146448 after 2590 LBFGS steps Proposed step size: 0.0010075028 New energy: -10089.7034720182 LBFGS step = 0.001007503 Function value and RMS = -10089.7034720182 0.0008034035 after 2591 LBFGS steps Proposed step size: 0.0008062018 New energy: -10089.7034728993 LBFGS step = 0.000806202 Function value and RMS = -10089.7034728993 0.0004951575 after 2592 LBFGS steps Proposed step size: 0.0011644092 New energy: -10089.7034739815 LBFGS step = 0.001164409 Function value and RMS = -10089.7034739815 0.0004467367 after 2593 LBFGS steps Proposed step size: 0.0007988520 New energy: -10089.7034745486 LBFGS step = 0.000798852 Function value and RMS = -10089.7034745486 0.0006176988 after 2594 LBFGS steps Proposed step size: 0.0007947747 New energy: -10089.7034754083 LBFGS step = 0.000794775 Function value and RMS = -10089.7034754083 0.0005220899 after 2595 LBFGS steps Proposed step size: 0.0017136318 New energy: -10089.7034766646 LBFGS step = 0.001713632 Function value and RMS = -10089.7034766646 0.0007798393 after 2596 LBFGS steps Proposed step size: 0.0012607702 New energy: -10089.7034775559 LBFGS step = 0.001260770 Function value and RMS = -10089.7034775559 0.0007243504 after 2597 LBFGS steps Proposed step size: 0.0000731734 New energy: -10089.7034781892 LBFGS step = 0.000073173 Function value and RMS = -10089.7034781892 0.0004734968 after 2598 LBFGS steps Proposed step size: 0.0005204585 New energy: -10089.7034793524 LBFGS step = 0.000520458 Function value and RMS = -10089.7034793524 0.0004282552 after 2599 LBFGS steps Proposed step size: 0.0011158041 New energy: -10089.7034802325 LBFGS step = 0.001115804 Function value and RMS = -10089.7034802325 0.0006551920 after 2600 LBFGS steps Proposed step size: 0.0019360875 New energy: -10089.7034814153 LBFGS step = 0.001936088 Function value and RMS = -10089.7034814153 0.0005774970 after 2601 LBFGS steps Proposed step size: 0.0010536051 New energy: -10089.7034822227 LBFGS step = 0.001053605 Function value and RMS = -10089.7034822227 0.0004803217 after 2602 LBFGS steps Proposed step size: 0.0012407153 New energy: -10089.7034831820 LBFGS step = 0.001240715 Function value and RMS = -10089.7034831820 0.0004850861 after 2603 LBFGS steps Proposed step size: 0.0008846400 New energy: -10089.7034841357 LBFGS step = 0.000884640 Function value and RMS = -10089.7034841357 0.0006100042 after 2604 LBFGS steps Proposed step size: 0.0013747947 New energy: -10089.7034853399 LBFGS step = 0.001374795 Function value and RMS = -10089.7034853399 0.0006416312 after 2605 LBFGS steps Proposed step size: 0.0012943321 New energy: -10089.7034863653 LBFGS step = 0.001294332 Function value and RMS = -10089.7034863653 0.0006477506 after 2606 LBFGS steps Proposed step size: 0.0003221440 New energy: -10089.7034871504 LBFGS step = 0.000322144 Function value and RMS = -10089.7034871504 0.0004692761 after 2607 LBFGS steps Proposed step size: 0.0009059516 New energy: -10089.7034879541 LBFGS step = 0.000905952 Function value and RMS = -10089.7034879541 0.0004933161 after 2608 LBFGS steps Proposed step size: 0.0014351032 New energy: -10089.7034888724 LBFGS step = 0.001435103 Function value and RMS = -10089.7034888724 0.0007157459 after 2609 LBFGS steps Proposed step size: 0.0012421742 New energy: -10089.7034898661 LBFGS step = 0.001242174 Function value and RMS = -10089.7034898661 0.0005137007 after 2610 LBFGS steps Proposed step size: 0.0019869916 New energy: -10089.7034908989 LBFGS step = 0.001986992 Function value and RMS = -10089.7034908989 0.0006312258 after 2611 LBFGS steps Proposed step size: 0.0010245159 New energy: -10089.7034916850 LBFGS step = 0.001024516 Function value and RMS = -10089.7034916850 0.0006175217 after 2612 LBFGS steps Proposed step size: 0.0002587911 New energy: -10089.7034924170 LBFGS step = 0.000258791 Function value and RMS = -10089.7034924170 0.0004993379 after 2613 LBFGS steps Proposed step size: 0.0010922630 New energy: -10089.7034935541 LBFGS step = 0.001092263 Function value and RMS = -10089.7034935541 0.0007597906 after 2614 LBFGS steps Proposed step size: 0.0010208511 New energy: -10089.7034945479 LBFGS step = 0.001020851 Function value and RMS = -10089.7034945479 0.0006785496 after 2615 LBFGS steps Proposed step size: 0.0004266360 New energy: -10089.7034952017 LBFGS step = 0.000426636 Function value and RMS = -10089.7034952017 0.0004897107 after 2616 LBFGS steps Proposed step size: 0.0020941936 New energy: -10089.7034965148 LBFGS step = 0.002094194 Function value and RMS = -10089.7034965148 0.0004650675 after 2617 LBFGS steps Proposed step size: 0.0011115599 New energy: -10089.7034970960 LBFGS step = 0.001111560 Function value and RMS = -10089.7034970960 0.0007201753 after 2618 LBFGS steps Proposed step size: 0.0006848794 New energy: -10089.7034978466 LBFGS step = 0.000684879 Function value and RMS = -10089.7034978466 0.0005549224 after 2619 LBFGS steps Proposed step size: 0.0016199423 New energy: -10089.7034991700 LBFGS step = 0.001619942 Function value and RMS = -10089.7034991700 0.0006895359 after 2620 LBFGS steps Proposed step size: 0.0007621323 New energy: -10089.7034997167 LBFGS step = 0.000762132 Function value and RMS = -10089.7034997167 0.0007041115 after 2621 LBFGS steps Proposed step size: 0.0000311418 New energy: -10089.7035003174 LBFGS step = 0.000031142 Function value and RMS = -10089.7035003174 0.0004656520 after 2622 LBFGS steps Proposed step size: 0.0008391924 New energy: -10089.7035016054 LBFGS step = 0.000839192 Function value and RMS = -10089.7035016054 0.0004234438 after 2623 LBFGS steps Proposed step size: 0.0012118166 New energy: -10089.7035023253 LBFGS step = 0.001211817 Function value and RMS = -10089.7035023253 0.0005182972 after 2624 LBFGS steps Proposed step size: 0.0032025265 New energy: -10089.7035027314 LBFGS step = 0.003202527 Function value and RMS = -10089.7035027314 0.0014491408 after 2625 LBFGS steps Proposed step size: 0.0006578096 New energy: -10089.7035044450 LBFGS step = 0.000657810 Function value and RMS = -10089.7035044450 0.0004522394 after 2626 LBFGS steps Proposed step size: 0.0002088773 New energy: -10089.7035050932 LBFGS step = 0.000208877 Function value and RMS = -10089.7035050932 0.0003935709 after 2627 LBFGS steps Proposed step size: 0.0007534008 New energy: -10089.7035060199 LBFGS step = 0.000753401 Function value and RMS = -10089.7035060199 0.0005297069 after 2628 LBFGS steps Proposed step size: 0.0015126027 New energy: -10089.7035068758 LBFGS step = 0.001512603 Function value and RMS = -10089.7035068758 0.0011246272 after 2629 LBFGS steps Proposed step size: 0.0009149199 New energy: -10089.7035080995 LBFGS step = 0.000914920 Function value and RMS = -10089.7035080995 0.0005574249 after 2630 LBFGS steps Proposed step size: 0.0010415869 New energy: -10089.7035090262 LBFGS step = 0.001041587 Function value and RMS = -10089.7035090262 0.0004114613 after 2631 LBFGS steps Proposed step size: 0.0011037646 New energy: -10089.7035098355 LBFGS step = 0.001103765 Function value and RMS = -10089.7035098355 0.0005179829 after 2632 LBFGS steps Proposed step size: 0.0018832772 New energy: -10089.7035107911 LBFGS step = 0.001883277 Function value and RMS = -10089.7035107911 0.0009852723 after 2633 LBFGS steps Proposed step size: 0.0013861924 New energy: -10089.7035119627 LBFGS step = 0.001386192 Function value and RMS = -10089.7035119627 0.0005179069 after 2634 LBFGS steps Proposed step size: 0.0005301310 New energy: -10089.7035129108 LBFGS step = 0.000530131 Function value and RMS = -10089.7035129108 0.0004038513 after 2635 LBFGS steps Proposed step size: 0.0008423927 New energy: -10089.7035138467 LBFGS step = 0.000842393 Function value and RMS = -10089.7035138467 0.0005235022 after 2636 LBFGS steps Proposed step size: 0.0013360039 New energy: -10089.7035144726 LBFGS step = 0.001336004 Function value and RMS = -10089.7035144726 0.0009415983 after 2637 LBFGS steps Proposed step size: 0.0005825280 New energy: -10089.7035153341 LBFGS step = 0.000582528 Function value and RMS = -10089.7035153341 0.0005154414 after 2638 LBFGS steps Proposed step size: 0.0010752280 New energy: -10089.7035162728 LBFGS step = 0.001075228 Function value and RMS = -10089.7035162728 0.0004143118 after 2639 LBFGS steps Proposed step size: 0.0008782761 New energy: -10089.7035168819 LBFGS step = 0.000878276 Function value and RMS = -10089.7035168819 0.0004729909 after 2640 LBFGS steps Proposed step size: 0.0021575262 New energy: -10089.7035178412 LBFGS step = 0.002157526 Function value and RMS = -10089.7035178412 0.0011115668 after 2641 LBFGS steps Proposed step size: 0.0008052807 New energy: -10089.7035190174 LBFGS step = 0.000805281 Function value and RMS = -10089.7035190174 0.0004475335 after 2642 LBFGS steps Proposed step size: 0.0001834777 New energy: -10089.7035195017 LBFGS step = 0.000183478 Function value and RMS = -10089.7035195017 0.0003712684 after 2643 LBFGS steps Proposed step size: 0.0005697524 New energy: -10089.7035201518 LBFGS step = 0.000569752 Function value and RMS = -10089.7035201518 0.0004579393 after 2644 LBFGS steps Proposed step size: 0.0013507002 New energy: -10089.7035207730 LBFGS step = 0.001350700 Function value and RMS = -10089.7035207730 0.0009114459 after 2645 LBFGS steps Proposed step size: 0.0007657401 New energy: -10089.7035216149 LBFGS step = 0.000765740 Function value and RMS = -10089.7035216149 0.0004695194 after 2646 LBFGS steps Proposed step size: 0.0009245676 New energy: -10089.7035223367 LBFGS step = 0.000924568 Function value and RMS = -10089.7035223367 0.0003519247 after 2647 LBFGS steps Proposed step size: 0.0008479482 New energy: -10089.7035227632 LBFGS step = 0.000847948 Function value and RMS = -10089.7035227632 0.0004143993 after 2648 LBFGS steps Proposed step size: 0.0015625140 New energy: -10089.7035235781 LBFGS step = 0.001562514 Function value and RMS = -10089.7035235781 0.0008120849 after 2649 LBFGS steps Proposed step size: 0.0010296875 New energy: -10089.7035243474 LBFGS step = 0.001029688 Function value and RMS = -10089.7035243474 0.0004651055 after 2650 LBFGS steps Proposed step size: 0.0004292799 New energy: -10089.7035249900 LBFGS step = 0.000429280 Function value and RMS = -10089.7035249900 0.0003799154 after 2651 LBFGS steps Proposed step size: 0.0007170972 New energy: -10089.7035258161 LBFGS step = 0.000717097 Function value and RMS = -10089.7035258161 0.0005110434 after 2652 LBFGS steps Proposed step size: 0.0012227562 New energy: -10089.7035264252 LBFGS step = 0.001222756 Function value and RMS = -10089.7035264252 0.0007916357 after 2653 LBFGS steps Proposed step size: 0.0005161350 New energy: -10089.7035272168 LBFGS step = 0.000516135 Function value and RMS = -10089.7035272168 0.0004744549 after 2654 LBFGS steps Proposed step size: 0.0012774768 New energy: -10089.7035281835 LBFGS step = 0.001277477 Function value and RMS = -10089.7035281835 0.0004173553 after 2655 LBFGS steps Proposed step size: 0.0009323513 New energy: -10089.7035287749 LBFGS step = 0.000932351 Function value and RMS = -10089.7035287749 0.0004891100 after 2656 LBFGS steps Proposed step size: 0.0025965000 New energy: -10089.7035297034 LBFGS step = 0.002596500 Function value and RMS = -10089.7035297034 0.0008848798 after 2657 LBFGS steps Proposed step size: 0.0007127915 New energy: -10089.7035307353 LBFGS step = 0.000712792 Function value and RMS = -10089.7035307353 0.0004695543 after 2658 LBFGS steps Proposed step size: 0.0000892254 New energy: -10089.7035313444 LBFGS step = 0.000089225 Function value and RMS = -10089.7035313444 0.0004292434 after 2659 LBFGS steps Proposed step size: 0.0005771805 New energy: -10089.7035321072 LBFGS step = 0.000577181 Function value and RMS = -10089.7035321072 0.0005448462 after 2660 LBFGS steps Proposed step size: 0.0015270649 New energy: -10089.7035327032 LBFGS step = 0.001527065 Function value and RMS = -10089.7035327032 0.0009037248 after 2661 LBFGS steps Proposed step size: 0.0004609214 New energy: -10089.7035334576 LBFGS step = 0.000460921 Function value and RMS = -10089.7035334576 0.0004561829 after 2662 LBFGS steps Proposed step size: 0.0010920638 New energy: -10089.7035342362 LBFGS step = 0.001092064 Function value and RMS = -10089.7035342362 0.0004208029 after 2663 LBFGS steps Proposed step size: 0.0009842556 New energy: -10089.7035348993 LBFGS step = 0.000984256 Function value and RMS = -10089.7035348993 0.0004895862 after 2664 LBFGS steps Proposed step size: 0.0021507351 New energy: -10089.7035360811 LBFGS step = 0.002150735 Function value and RMS = -10089.7035360811 0.0009009087 after 2665 LBFGS steps Proposed step size: 0.0021232033 New energy: -10089.7035369882 LBFGS step = 0.002123203 Function value and RMS = -10089.7035369882 0.0006659578 after 2666 LBFGS steps Proposed step size: 0.0004366622 New energy: -10089.7035376923 LBFGS step = 0.000436662 Function value and RMS = -10089.7035376923 0.0003636997 after 2667 LBFGS steps Proposed step size: 0.0001265188 New energy: -10089.7035382846 LBFGS step = 0.000126519 Function value and RMS = -10089.7035382846 0.0004260291 after 2668 LBFGS steps Proposed step size: 0.0006775262 New energy: -10089.7035391005 LBFGS step = 0.000677526 Function value and RMS = -10089.7035391005 0.0005489999 after 2669 LBFGS steps Proposed step size: 0.0022438592 New energy: -10089.7035396928 LBFGS step = 0.002243859 Function value and RMS = -10089.7035396928 0.0010991804 after 2670 LBFGS steps Proposed step size: 0.0009902147 New energy: -10089.7035408337 LBFGS step = 0.000990215 Function value and RMS = -10089.7035408337 0.0004257076 after 2671 LBFGS steps Proposed step size: 0.0007337074 New energy: -10089.7035413878 LBFGS step = 0.000733707 Function value and RMS = -10089.7035413878 0.0003957037 after 2672 LBFGS steps Proposed step size: 0.0011098039 New energy: -10089.7035420267 LBFGS step = 0.001109804 Function value and RMS = -10089.7035420267 0.0004934999 after 2673 LBFGS steps Proposed step size: 0.0014817483 New energy: -10089.7035429552 LBFGS step = 0.001481748 Function value and RMS = -10089.7035429552 0.0006746950 after 2674 LBFGS steps Proposed step size: 0.0018889190 New energy: -10089.7035437943 LBFGS step = 0.001888919 Function value and RMS = -10089.7035437943 0.0007277492 after 2675 LBFGS steps Proposed step size: 0.0001578478 New energy: -10089.7035445645 LBFGS step = 0.000157848 Function value and RMS = -10089.7035445645 0.0003762345 after 2676 LBFGS steps Proposed step size: 0.0001327418 New energy: -10089.7035452761 LBFGS step = 0.000132742 Function value and RMS = -10089.7035452761 0.0004539723 after 2677 LBFGS steps Proposed step size: 0.0005022383 New energy: -10089.7035457818 LBFGS step = 0.000502238 Function value and RMS = -10089.7035457818 0.0005266130 after 2678 LBFGS steps Proposed step size: 0.0021638365 New energy: -10089.7035462381 LBFGS step = 0.002163837 Function value and RMS = -10089.7035462381 0.0012592431 after 2679 LBFGS steps Proposed step size: 0.0007750297 New energy: -10089.7035474842 LBFGS step = 0.000775030 Function value and RMS = -10089.7035474842 0.0004154926 after 2680 LBFGS steps Proposed step size: 0.0006004772 New energy: -10089.7035478950 LBFGS step = 0.000600477 Function value and RMS = -10089.7035478950 0.0003647032 after 2681 LBFGS steps Proposed step size: 0.0011779402 New energy: -10089.7035485990 LBFGS step = 0.001177940 Function value and RMS = -10089.7035485990 0.0005088281 after 2682 LBFGS steps Proposed step size: 0.0014215371 New energy: -10089.7035495806 LBFGS step = 0.001421537 Function value and RMS = -10089.7035495806 0.0006591008 after 2683 LBFGS steps Proposed step size: 0.0025054146 New energy: -10089.7035504188 LBFGS step = 0.002505415 Function value and RMS = -10089.7035504188 0.0008899452 after 2684 LBFGS steps Proposed step size: 0.0000824508 New energy: -10089.7035514880 LBFGS step = 0.000082451 Function value and RMS = -10089.7035514880 0.0004174282 after 2685 LBFGS steps Proposed step size: 0.0001919872 New energy: -10089.7035520812 LBFGS step = 0.000191987 Function value and RMS = -10089.7035520812 0.0004685446 after 2686 LBFGS steps Proposed step size: 0.0004550665 New energy: -10089.7035527779 LBFGS step = 0.000455066 Function value and RMS = -10089.7035527779 0.0005568738 after 2687 LBFGS steps Proposed step size: 0.0019188305 New energy: -10089.7035536114 LBFGS step = 0.001918831 Function value and RMS = -10089.7035536114 0.0011604467 after 2688 LBFGS steps Proposed step size: 0.0012657137 New energy: -10089.7035547644 LBFGS step = 0.001265714 Function value and RMS = -10089.7035547644 0.0004736612 after 2689 LBFGS steps Proposed step size: 0.0011142778 New energy: -10089.7035554098 LBFGS step = 0.001114278 Function value and RMS = -10089.7035554098 0.0003892175 after 2690 LBFGS steps Proposed step size: 0.0014156547 New energy: -10089.7035561781 LBFGS step = 0.001415655 Function value and RMS = -10089.7035561781 0.0004941281 after 2691 LBFGS steps Proposed step size: 0.0014999709 New energy: -10089.7035570210 LBFGS step = 0.001499971 Function value and RMS = -10089.7035570210 0.0006649556 after 2692 LBFGS steps Proposed step size: 0.0020045552 New energy: -10089.7035578350 LBFGS step = 0.002004555 Function value and RMS = -10089.7035578350 0.0006580104 after 2693 LBFGS steps Proposed step size: 0.0003162041 New energy: -10089.7035585260 LBFGS step = 0.000316204 Function value and RMS = -10089.7035585260 0.0003573695 after 2694 LBFGS steps Proposed step size: 0.0004260749 New energy: -10089.7035591528 LBFGS step = 0.000426075 Function value and RMS = -10089.7035591528 0.0004287467 after 2695 LBFGS steps Proposed step size: 0.0003349890 New energy: -10089.7035597255 LBFGS step = 0.000334989 Function value and RMS = -10089.7035597255 0.0005092625 after 2696 LBFGS steps Proposed step size: 0.0018027135 New energy: -10089.7035604268 LBFGS step = 0.001802713 Function value and RMS = -10089.7035604268 0.0009535556 after 2697 LBFGS steps Proposed step size: 0.0009462336 New energy: -10089.7035612427 LBFGS step = 0.000946234 Function value and RMS = -10089.7035612427 0.0003816515 after 2698 LBFGS steps Proposed step size: 0.0007706775 New energy: -10089.7035615817 LBFGS step = 0.000770677 Function value and RMS = -10089.7035615817 0.0003660401 after 2699 LBFGS steps Proposed step size: 0.0011655265 New energy: -10089.7035622187 LBFGS step = 0.001165527 Function value and RMS = -10089.7035622187 0.0004610735 after 2700 LBFGS steps Proposed step size: 0.0015856411 New energy: -10089.7035630774 LBFGS step = 0.001585641 Function value and RMS = -10089.7035630774 0.0007986535 after 2701 LBFGS steps Proposed step size: 0.0013768836 New energy: -10089.7035640534 LBFGS step = 0.001376884 Function value and RMS = -10089.7035640534 0.0005228822 after 2702 LBFGS steps Proposed step size: 0.0003387497 New energy: -10089.7035648534 LBFGS step = 0.000338750 Function value and RMS = -10089.7035648534 0.0004015535 after 2703 LBFGS steps Proposed step size: 0.0002505330 New energy: -10089.7035655947 LBFGS step = 0.000250533 Function value and RMS = -10089.7035655947 0.0005702306 after 2704 LBFGS steps Proposed step size: 0.0005399236 New energy: -10089.7035662699 LBFGS step = 0.000539924 Function value and RMS = -10089.7035662699 0.0005821378 after 2705 LBFGS steps Proposed step size: 0.0011846017 New energy: -10089.7035672152 LBFGS step = 0.001184602 Function value and RMS = -10089.7035672152 0.0004846568 after 2706 LBFGS steps Proposed step size: 0.0022673998 New energy: -10089.7035680460 LBFGS step = 0.002267400 Function value and RMS = -10089.7035680460 0.0007226359 after 2707 LBFGS steps Proposed step size: 0.0013450829 New energy: -10089.7035687724 LBFGS step = 0.001345083 Function value and RMS = -10089.7035687724 0.0005476299 after 2708 LBFGS steps Proposed step size: 0.0003288295 New energy: -10089.7035693545 LBFGS step = 0.000328829 Function value and RMS = -10089.7035693545 0.0004783653 after 2709 LBFGS steps Proposed step size: 0.0011822862 New energy: -10089.7035706742 LBFGS step = 0.001182286 Function value and RMS = -10089.7035706742 0.0005448787 after 2710 LBFGS steps Proposed step size: 0.0011542907 New energy: -10089.7035710523 LBFGS step = 0.001154291 Function value and RMS = -10089.7035710523 0.0010493219 after 2711 LBFGS steps Proposed step size: 0.0000987543 New energy: -10089.7035719678 LBFGS step = 0.000098754 Function value and RMS = -10089.7035719678 0.0005038701 after 2712 LBFGS steps Proposed step size: 0.0006642944 New energy: -10089.7035728069 LBFGS step = 0.000664294 Function value and RMS = -10089.7035728069 0.0003964462 after 2713 LBFGS steps Proposed step size: 0.0011663187 New energy: -10089.7035735194 LBFGS step = 0.001166319 Function value and RMS = -10089.7035735194 0.0005133906 after 2714 LBFGS steps Proposed step size: 0.0018937215 New energy: -10089.7035748111 LBFGS step = 0.001893722 Function value and RMS = -10089.7035748111 0.0005760211 after 2715 LBFGS steps Proposed step size: 0.0042076870 New energy: -10089.7035733676 LBFGS step = 0.004207687 Function value and RMS = -10089.7035733676 0.0020894450 after 2716 LBFGS steps Proposed step size: 0.0013555134 New energy: -10089.7035763795 LBFGS step = 0.001355513 Function value and RMS = -10089.7035763795 0.0003860458 after 2717 LBFGS steps Proposed step size: 0.0001173043 New energy: -10089.7035767436 LBFGS step = 0.000117304 Function value and RMS = -10089.7035767436 0.0003277457 after 2718 LBFGS steps Proposed step size: 0.0005367263 New energy: -10089.7035775864 LBFGS step = 0.000536726 Function value and RMS = -10089.7035775864 0.0004571019 after 2719 LBFGS steps Proposed step size: 0.0015052797 New energy: -10089.7035782952 LBFGS step = 0.001505280 Function value and RMS = -10089.7035782952 0.0009264370 after 2720 LBFGS steps Proposed step size: 0.0013732519 New energy: -10089.7035793802 LBFGS step = 0.001373252 Function value and RMS = -10089.7035793802 0.0005001616 after 2721 LBFGS steps Proposed step size: 0.0014568497 New energy: -10089.7035801439 LBFGS step = 0.001456850 Function value and RMS = -10089.7035801439 0.0003647636 after 2722 LBFGS steps Proposed step size: 0.0013689362 New energy: -10089.7035807651 LBFGS step = 0.001368936 Function value and RMS = -10089.7035807651 0.0004719493 after 2723 LBFGS steps Proposed step size: 0.0018002430 New energy: -10089.7035814701 LBFGS step = 0.001800243 Function value and RMS = -10089.7035814701 0.0007465917 after 2724 LBFGS steps Proposed step size: 0.0004604247 New energy: -10089.7035820857 LBFGS step = 0.000460425 Function value and RMS = -10089.7035820857 0.0004334915 after 2725 LBFGS steps Proposed step size: 0.0003128066 New energy: -10089.7035828736 LBFGS step = 0.000312807 Function value and RMS = -10089.7035828736 0.0003946596 after 2726 LBFGS steps Proposed step size: 0.0005937601 New energy: -10089.7035834985 LBFGS step = 0.000593760 Function value and RMS = -10089.7035834985 0.0004714472 after 2727 LBFGS steps Proposed step size: 0.0019925898 New energy: -10089.7035841858 LBFGS step = 0.001992590 Function value and RMS = -10089.7035841858 0.0009355479 after 2728 LBFGS steps Proposed step size: 0.0008385112 New energy: -10089.7035851264 LBFGS step = 0.000838511 Function value and RMS = -10089.7035851264 0.0004466868 after 2729 LBFGS steps Proposed step size: 0.0008287100 New energy: -10089.7035857663 LBFGS step = 0.000828710 Function value and RMS = -10089.7035857663 0.0004205072 after 2730 LBFGS steps Proposed step size: 0.0012204411 New energy: -10089.7035864675 LBFGS step = 0.001220441 Function value and RMS = -10089.7035864675 0.0004788658 after 2731 LBFGS steps Proposed step size: 0.0021168388 New energy: -10089.7035871726 LBFGS step = 0.002116839 Function value and RMS = -10089.7035871726 0.0010806502 after 2732 LBFGS steps Proposed step size: 0.0008219307 New energy: -10089.7035882156 LBFGS step = 0.000821931 Function value and RMS = -10089.7035882156 0.0004781006 after 2733 LBFGS steps Proposed step size: 0.0002688151 New energy: -10089.7035888620 LBFGS step = 0.000268815 Function value and RMS = -10089.7035888620 0.0003764628 after 2734 LBFGS steps Proposed step size: 0.0004999187 New energy: -10089.7035895428 LBFGS step = 0.000499919 Function value and RMS = -10089.7035895428 0.0004633492 after 2735 LBFGS steps Proposed step size: 0.0012393033 New energy: -10089.7035905458 LBFGS step = 0.001239303 Function value and RMS = -10089.7035905458 0.0006689645 after 2736 LBFGS steps Proposed step size: 0.0024111421 New energy: -10089.7035914836 LBFGS step = 0.002411142 Function value and RMS = -10089.7035914836 0.0008028293 after 2737 LBFGS steps Proposed step size: 0.0005459220 New energy: -10089.7035923665 LBFGS step = 0.000545922 Function value and RMS = -10089.7035923665 0.0004129319 after 2738 LBFGS steps Proposed step size: 0.0007315866 New energy: -10089.7035930967 LBFGS step = 0.000731587 Function value and RMS = -10089.7035930967 0.0004697230 after 2739 LBFGS steps Proposed step size: 0.0009223066 New energy: -10089.7035939852 LBFGS step = 0.000922307 Function value and RMS = -10089.7035939852 0.0005807164 after 2740 LBFGS steps Proposed step size: 0.0026093293 New energy: -10089.7035948774 LBFGS step = 0.002609329 Function value and RMS = -10089.7035948774 0.0010412468 after 2741 LBFGS steps Proposed step size: 0.0006526004 New energy: -10089.7035960862 LBFGS step = 0.000652600 Function value and RMS = -10089.7035960862 0.0004659773 after 2742 LBFGS steps Proposed step size: 0.0003706803 New energy: -10089.7035966562 LBFGS step = 0.000370680 Function value and RMS = -10089.7035966562 0.0004341408 after 2743 LBFGS steps Proposed step size: 0.0008165715 New energy: -10089.7035974646 LBFGS step = 0.000816572 Function value and RMS = -10089.7035974646 0.0005103431 after 2744 LBFGS steps Proposed step size: 0.0019880910 New energy: -10089.7035981370 LBFGS step = 0.001988091 Function value and RMS = -10089.7035981370 0.0010924097 after 2745 LBFGS steps Proposed step size: 0.0007425888 New energy: -10089.7035991875 LBFGS step = 0.000742589 Function value and RMS = -10089.7035991875 0.0004755805 after 2746 LBFGS steps Proposed step size: 0.0006313151 New energy: -10089.7035998516 LBFGS step = 0.000631315 Function value and RMS = -10089.7035998516 0.0003688882 after 2747 LBFGS steps Proposed step size: 0.0008209459 New energy: -10089.7036002604 LBFGS step = 0.000820946 Function value and RMS = -10089.7036002604 0.0004539087 after 2748 LBFGS steps Proposed step size: 0.0013699908 New energy: -10089.7036012867 LBFGS step = 0.001369991 Function value and RMS = -10089.7036012867 0.0006112522 after 2749 LBFGS steps Proposed step size: 0.0024445437 New energy: -10089.7036019787 LBFGS step = 0.002444544 Function value and RMS = -10089.7036019787 0.0008836204 after 2750 LBFGS steps Proposed step size: 0.0000557291 New energy: -10089.7036028495 LBFGS step = 0.000055729 Function value and RMS = -10089.7036028495 0.0003720786 after 2751 LBFGS steps Proposed step size: 0.0000653512 New energy: -10089.7036033291 LBFGS step = 0.000065351 Function value and RMS = -10089.7036033291 0.0003957998 after 2752 LBFGS steps Proposed step size: 0.0004914600 New energy: -10089.7036039131 LBFGS step = 0.000491460 Function value and RMS = -10089.7036039131 0.0004775579 after 2753 LBFGS steps Proposed step size: 0.0015047835 New energy: -10089.7036045231 LBFGS step = 0.001504783 Function value and RMS = -10089.7036045231 0.0010978492 after 2754 LBFGS steps Proposed step size: 0.0009055018 New energy: -10089.7036054749 LBFGS step = 0.000905502 Function value and RMS = -10089.7036054749 0.0004230807 after 2755 LBFGS steps Proposed step size: 0.0006335823 New energy: -10089.7036059219 LBFGS step = 0.000633582 Function value and RMS = -10089.7036059219 0.0003434951 after 2756 LBFGS steps Proposed step size: 0.0009304936 New energy: -10089.7036065767 LBFGS step = 0.000930494 Function value and RMS = -10089.7036065767 0.0004293152 after 2757 LBFGS steps Proposed step size: 0.0012398587 New energy: -10089.7036073003 LBFGS step = 0.001239859 Function value and RMS = -10089.7036073003 0.0006499801 after 2758 LBFGS steps Proposed step size: 0.0014586516 New energy: -10089.7036081860 LBFGS step = 0.001458652 Function value and RMS = -10089.7036081860 0.0004787638 after 2759 LBFGS steps Proposed step size: 0.0005012243 New energy: -10089.7036089990 LBFGS step = 0.000501224 Function value and RMS = -10089.7036089990 0.0003766597 after 2760 LBFGS steps Proposed step size: 0.0010104577 New energy: -10089.7036098456 LBFGS step = 0.001010458 Function value and RMS = -10089.7036098456 0.0007610849 after 2761 LBFGS steps Proposed step size: 0.0005412304 New energy: -10089.7036105627 LBFGS step = 0.000541230 Function value and RMS = -10089.7036105627 0.0005597840 after 2762 LBFGS steps Proposed step size: 0.0003952141 New energy: -10089.7036111029 LBFGS step = 0.000395214 Function value and RMS = -10089.7036111029 0.0004294426 after 2763 LBFGS steps Proposed step size: 0.0018869015 New energy: -10089.7036120668 LBFGS step = 0.001886901 Function value and RMS = -10089.7036120668 0.0005332045 after 2764 LBFGS steps Proposed step size: 0.0010727065 New energy: -10089.7036126517 LBFGS step = 0.001072707 Function value and RMS = -10089.7036126517 0.0007282551 after 2765 LBFGS steps Proposed step size: 0.0004030955 New energy: -10089.7036132365 LBFGS step = 0.000403095 Function value and RMS = -10089.7036132365 0.0005412783 after 2766 LBFGS steps Proposed step size: 0.0014179589 New energy: -10089.7036145506 LBFGS step = 0.001417959 Function value and RMS = -10089.7036145506 0.0004620154 after 2767 LBFGS steps Proposed step size: 0.0006701835 New energy: -10089.7036150359 LBFGS step = 0.000670183 Function value and RMS = -10089.7036150359 0.0006597585 after 2768 LBFGS steps Proposed step size: 0.0004800456 New energy: -10089.7036156142 LBFGS step = 0.000480046 Function value and RMS = -10089.7036156142 0.0005292111 after 2769 LBFGS steps Proposed step size: 0.0019946882 New energy: -10089.7036169870 LBFGS step = 0.001994688 Function value and RMS = -10089.7036169870 0.0005964789 after 2770 LBFGS steps Proposed step size: 0.0012148755 New energy: -10089.7036174098 LBFGS step = 0.001214875 Function value and RMS = -10089.7036174098 0.0009211826 after 2771 LBFGS steps Proposed step size: 0.0000562953 New energy: -10089.7036180422 LBFGS step = 0.000056295 Function value and RMS = -10089.7036180422 0.0004723512 after 2772 LBFGS steps Proposed step size: 0.0004152857 New energy: -10089.7036187313 LBFGS step = 0.000415286 Function value and RMS = -10089.7036187313 0.0003621048 after 2773 LBFGS steps Proposed step size: 0.0009417565 New energy: -10089.7036194187 LBFGS step = 0.000941756 Function value and RMS = -10089.7036194187 0.0004903165 after 2774 LBFGS steps Proposed step size: 0.0013612902 New energy: -10089.7036205009 LBFGS step = 0.001361290 Function value and RMS = -10089.7036205009 0.0005047324 after 2775 LBFGS steps Proposed step size: 0.0036744143 New energy: -10089.7036184100 LBFGS step = 0.003674414 Function value and RMS = -10089.7036184100 0.0024787599 after 2776 LBFGS steps Proposed step size: 0.0008262539 New energy: -10089.7036221307 LBFGS step = 0.000826254 Function value and RMS = -10089.7036221307 0.0004233647 after 2777 LBFGS steps Proposed step size: 0.0000697915 New energy: -10089.7036225786 LBFGS step = 0.000069792 Function value and RMS = -10089.7036225786 0.0003170816 after 2778 LBFGS steps Proposed step size: 0.0009920643 New energy: -10089.7036235202 LBFGS step = 0.000992064 Function value and RMS = -10089.7036235202 0.0004161932 after 2779 LBFGS steps Proposed step size: 0.0012242766 New energy: -10089.7036243305 LBFGS step = 0.001224277 Function value and RMS = -10089.7036243305 0.0007581173 after 2780 LBFGS steps Proposed step size: 0.0016612843 New energy: -10089.7036253838 LBFGS step = 0.001661284 Function value and RMS = -10089.7036253838 0.0004438257 after 2781 LBFGS steps Proposed step size: 0.0010102477 New energy: -10089.7036262387 LBFGS step = 0.001010248 Function value and RMS = -10089.7036262387 0.0003722296 after 2782 LBFGS steps Proposed step size: 0.0014929376 New energy: -10089.7036268171 LBFGS step = 0.001492938 Function value and RMS = -10089.7036268171 0.0006976733 after 2783 LBFGS steps Proposed step size: 0.0004463758 New energy: -10089.7036276022 LBFGS step = 0.000446376 Function value and RMS = -10089.7036276022 0.0004713002 after 2784 LBFGS steps Proposed step size: 0.0003839437 New energy: -10089.7036281861 LBFGS step = 0.000383944 Function value and RMS = -10089.7036281861 0.0004275590 after 2785 LBFGS steps Proposed step size: 0.0009763994 New energy: -10089.7036291296 LBFGS step = 0.000976399 Function value and RMS = -10089.7036291296 0.0004764576 after 2786 LBFGS steps Proposed step size: 0.0016650223 New energy: -10089.7036296120 LBFGS step = 0.001665022 Function value and RMS = -10089.7036296120 0.0009784164 after 2787 LBFGS steps Proposed step size: 0.0003917614 New energy: -10089.7036303701 LBFGS step = 0.000391761 Function value and RMS = -10089.7036303701 0.0004449411 after 2788 LBFGS steps Proposed step size: 0.0005108501 New energy: -10089.7036310090 LBFGS step = 0.000510850 Function value and RMS = -10089.7036310090 0.0003646873 after 2789 LBFGS steps Proposed step size: 0.0007906482 New energy: -10089.7036315380 LBFGS step = 0.000790648 Function value and RMS = -10089.7036315380 0.0004520354 after 2790 LBFGS steps Proposed step size: 0.0012495590 New energy: -10089.7036325298 LBFGS step = 0.001249559 Function value and RMS = -10089.7036325298 0.0005801107 after 2791 LBFGS steps Proposed step size: 0.0024949334 New energy: -10089.7036329368 LBFGS step = 0.002494933 Function value and RMS = -10089.7036329368 0.0010580826 after 2792 LBFGS steps Proposed step size: 0.0002538541 New energy: -10089.7036339734 LBFGS step = 0.000253854 Function value and RMS = -10089.7036339734 0.0003581449 after 2793 LBFGS steps Proposed step size: 0.0000797942 New energy: -10089.7036343869 LBFGS step = 0.000079794 Function value and RMS = -10089.7036343869 0.0003636985 after 2794 LBFGS steps Proposed step size: 0.0004589229 New energy: -10089.7036350593 LBFGS step = 0.000458923 Function value and RMS = -10089.7036350593 0.0004757233 after 2795 LBFGS steps Proposed step size: 0.0013672176 New energy: -10089.7036357950 LBFGS step = 0.001367218 Function value and RMS = -10089.7036357950 0.0009759825 after 2796 LBFGS steps Proposed step size: 0.0011332059 New energy: -10089.7036368297 LBFGS step = 0.001133206 Function value and RMS = -10089.7036368297 0.0004692941 after 2797 LBFGS steps Proposed step size: 0.0009930962 New energy: -10089.7036374472 LBFGS step = 0.000993096 Function value and RMS = -10089.7036374472 0.0003848228 after 2798 LBFGS steps Proposed step size: 0.0012261254 New energy: -10089.7036382351 LBFGS step = 0.001226125 Function value and RMS = -10089.7036382351 0.0004951844 after 2799 LBFGS steps Proposed step size: 0.0016661781 New energy: -10089.7036389764 LBFGS step = 0.001666178 Function value and RMS = -10089.7036389764 0.0008345565 after 2800 LBFGS steps Proposed step size: 0.0011874615 New energy: -10089.7036400242 LBFGS step = 0.001187461 Function value and RMS = -10089.7036400242 0.0005265948 after 2801 LBFGS steps Proposed step size: 0.0004811510 New energy: -10089.7036408950 LBFGS step = 0.000481151 Function value and RMS = -10089.7036408950 0.0004003656 after 2802 LBFGS steps Proposed step size: 0.0006905237 New energy: -10089.7036416940 LBFGS step = 0.000690524 Function value and RMS = -10089.7036416940 0.0006203159 after 2803 LBFGS steps Proposed step size: 0.0007568393 New energy: -10089.7036423311 LBFGS step = 0.000756839 Function value and RMS = -10089.7036423311 0.0006020384 after 2804 LBFGS steps Proposed step size: 0.0008064436 New energy: -10089.7036431478 LBFGS step = 0.000806444 Function value and RMS = -10089.7036431478 0.0004803657 after 2805 LBFGS steps Proposed step size: 0.0023666864 New energy: -10089.7036440922 LBFGS step = 0.002366686 Function value and RMS = -10089.7036440922 0.0008044263 after 2806 LBFGS steps Proposed step size: 0.0008996936 New energy: -10089.7036448009 LBFGS step = 0.000899694 Function value and RMS = -10089.7036448009 0.0005531590 after 2807 LBFGS steps Proposed step size: 0.0001425247 New energy: -10089.7036452787 LBFGS step = 0.000142525 Function value and RMS = -10089.7036452787 0.0004637486 after 2808 LBFGS steps Proposed step size: 0.0014594195 New energy: -10089.7036465984 LBFGS step = 0.001459419 Function value and RMS = -10089.7036465984 0.0006609660 after 2809 LBFGS steps Proposed step size: 0.0014053785 New energy: -10089.7036469914 LBFGS step = 0.001405378 Function value and RMS = -10089.7036469914 0.0009799606 after 2810 LBFGS steps Proposed step size: 0.0000583681 New energy: -10089.7036476210 LBFGS step = 0.000058368 Function value and RMS = -10089.7036476210 0.0004800194 after 2811 LBFGS steps Proposed step size: 0.0004962522 New energy: -10089.7036482496 LBFGS step = 0.000496252 Function value and RMS = -10089.7036482496 0.0003275750 after 2812 LBFGS steps Proposed step size: 0.0010723932 New energy: -10089.7036489453 LBFGS step = 0.001072393 Function value and RMS = -10089.7036489453 0.0004616225 after 2813 LBFGS steps Proposed step size: 0.0014259451 New energy: -10089.7036498422 LBFGS step = 0.001425945 Function value and RMS = -10089.7036498422 0.0004956669 after 2814 LBFGS steps Proposed step size: 0.0036503488 New energy: -10089.7036480475 LBFGS step = 0.003650349 Function value and RMS = -10089.7036480475 0.0024043255 after 2815 LBFGS steps Proposed step size: 0.0008988317 New energy: -10089.7036513994 LBFGS step = 0.000898832 Function value and RMS = -10089.7036513994 0.0004287817 after 2816 LBFGS steps Proposed step size: 0.0000235940 New energy: -10089.7036517309 LBFGS step = 0.000023594 Function value and RMS = -10089.7036517309 0.0003060637 after 2817 LBFGS steps Proposed step size: 0.0007033140 New energy: -10089.7036525039 LBFGS step = 0.000703314 Function value and RMS = -10089.7036525039 0.0003928748 after 2818 LBFGS steps Proposed step size: 0.0010887103 New energy: -10089.7036534157 LBFGS step = 0.001088710 Function value and RMS = -10089.7036534157 0.0004565829 after 2819 LBFGS steps Proposed step size: 0.0037316481 New energy: -10089.7036527721 LBFGS step = 0.003731648 Function value and RMS = -10089.7036527721 0.0017193904 after 2820 LBFGS steps Proposed step size: 0.0007280641 New energy: -10089.7036549551 LBFGS step = 0.000728064 Function value and RMS = -10089.7036549551 0.0003660429 after 2821 LBFGS steps Proposed step size: 0.0000626694 New energy: -10089.7036552904 LBFGS step = 0.000062669 Function value and RMS = -10089.7036552904 0.0003258479 after 2822 LBFGS steps Proposed step size: 0.0009348242 New energy: -10089.7036562897 LBFGS step = 0.000934824 Function value and RMS = -10089.7036562897 0.0004541351 after 2823 LBFGS steps Proposed step size: 0.0018824576 New energy: -10089.7036567712 LBFGS step = 0.001882458 Function value and RMS = -10089.7036567712 0.0011226173 after 2824 LBFGS steps Proposed step size: 0.0009688326 New energy: -10089.7036578199 LBFGS step = 0.000968833 Function value and RMS = -10089.7036578199 0.0005152427 after 2825 LBFGS steps Proposed step size: 0.0010766117 New energy: -10089.7036586534 LBFGS step = 0.001076612 Function value and RMS = -10089.7036586534 0.0003973337 after 2826 LBFGS steps Proposed step size: 0.0012387302 New energy: -10089.7036593491 LBFGS step = 0.001238730 Function value and RMS = -10089.7036593491 0.0004677400 after 2827 LBFGS steps Proposed step size: 0.0019365301 New energy: -10089.7036603466 LBFGS step = 0.001936530 Function value and RMS = -10089.7036603466 0.0006938010 after 2828 LBFGS steps Proposed step size: 0.0027658885 New energy: -10089.7036612267 LBFGS step = 0.002765888 Function value and RMS = -10089.7036612267 0.0007903353 after 2829 LBFGS steps Proposed step size: 0.0004009060 New energy: -10089.7036620481 LBFGS step = 0.000400906 Function value and RMS = -10089.7036620481 0.0003640698 after 2830 LBFGS steps Proposed step size: 0.0001570955 New energy: -10089.7036625668 LBFGS step = 0.000157096 Function value and RMS = -10089.7036625668 0.0004034093 after 2831 LBFGS steps Proposed step size: 0.0005430520 New energy: -10089.7036631415 LBFGS step = 0.000543052 Function value and RMS = -10089.7036631415 0.0004809118 after 2832 LBFGS steps Proposed step size: 0.0020884431 New energy: -10089.7036634982 LBFGS step = 0.002088443 Function value and RMS = -10089.7036634982 0.0013073837 after 2833 LBFGS steps Proposed step size: 0.0009782891 New energy: -10089.7036647135 LBFGS step = 0.000978289 Function value and RMS = -10089.7036647135 0.0004054571 after 2834 LBFGS steps Proposed step size: 0.0006605675 New energy: -10089.7036652016 LBFGS step = 0.000660568 Function value and RMS = -10089.7036652016 0.0003219620 after 2835 LBFGS steps Proposed step size: 0.0012617879 New energy: -10089.7036658041 LBFGS step = 0.001261788 Function value and RMS = -10089.7036658041 0.0004242311 after 2836 LBFGS steps Proposed step size: 0.0013721033 New energy: -10089.7036665427 LBFGS step = 0.001372103 Function value and RMS = -10089.7036665427 0.0005238277 after 2837 LBFGS steps Proposed step size: 0.0027761117 New energy: -10089.7036669906 LBFGS step = 0.002776112 Function value and RMS = -10089.7036669906 0.0010362424 after 2838 LBFGS steps Proposed step size: 0.0004566277 New energy: -10089.7036679229 LBFGS step = 0.000456628 Function value and RMS = -10089.7036679229 0.0003806355 after 2839 LBFGS steps Proposed step size: 0.0003335268 New energy: -10089.7036684342 LBFGS step = 0.000333527 Function value and RMS = -10089.7036684342 0.0003795885 after 2840 LBFGS steps Proposed step size: 0.0002944071 New energy: -10089.7036690945 LBFGS step = 0.000294407 Function value and RMS = -10089.7036690945 0.0004936400 after 2841 LBFGS steps Proposed step size: 0.0015250844 New energy: -10089.7036699625 LBFGS step = 0.001525084 Function value and RMS = -10089.7036699625 0.0009152934 after 2842 LBFGS steps Proposed step size: 0.0018098810 New energy: -10089.7036709199 LBFGS step = 0.001809881 Function value and RMS = -10089.7036709199 0.0004995036 after 2843 LBFGS steps Proposed step size: 0.0016075405 New energy: -10089.7036716752 LBFGS step = 0.001607541 Function value and RMS = -10089.7036716752 0.0003861832 after 2844 LBFGS steps Proposed step size: 0.0019986084 New energy: -10089.7036725478 LBFGS step = 0.001998608 Function value and RMS = -10089.7036725478 0.0005318451 after 2845 LBFGS steps Proposed step size: 0.0018455719 New energy: -10089.7036731420 LBFGS step = 0.001845572 Function value and RMS = -10089.7036731420 0.0008642509 after 2846 LBFGS steps Proposed step size: 0.0004165495 New energy: -10089.7036739420 LBFGS step = 0.000416550 Function value and RMS = -10089.7036739420 0.0005183114 after 2847 LBFGS steps Proposed step size: 0.0002102284 New energy: -10089.7036749274 LBFGS step = 0.000210228 Function value and RMS = -10089.7036749274 0.0004090408 after 2848 LBFGS steps Proposed step size: 0.0004040440 New energy: -10089.7036755849 LBFGS step = 0.000404044 Function value and RMS = -10089.7036755849 0.0004895739 after 2849 LBFGS steps Proposed step size: 0.0016868957 New energy: -10089.7036763746 LBFGS step = 0.001686896 Function value and RMS = -10089.7036763746 0.0008439216 after 2850 LBFGS steps Proposed step size: 0.0013437396 New energy: -10089.7036773590 LBFGS step = 0.001343740 Function value and RMS = -10089.7036773590 0.0004784756 after 2851 LBFGS steps Proposed step size: 0.0011830776 New energy: -10089.7036780529 LBFGS step = 0.001183078 Function value and RMS = -10089.7036780529 0.0004292151 after 2852 LBFGS steps Proposed step size: 0.0016867049 New energy: -10089.7036789870 LBFGS step = 0.001686705 Function value and RMS = -10089.7036789870 0.0005598700 after 2853 LBFGS steps Proposed step size: 0.0020281495 New energy: -10089.7036795383 LBFGS step = 0.002028150 Function value and RMS = -10089.7036795383 0.0008078570 after 2854 LBFGS steps Proposed step size: 0.0004282101 New energy: -10089.7036803188 LBFGS step = 0.000428210 Function value and RMS = -10089.7036803188 0.0004762630 after 2855 LBFGS steps Proposed step size: 0.0004428814 New energy: -10089.7036813470 LBFGS step = 0.000442881 Function value and RMS = -10089.7036813470 0.0004143067 after 2856 LBFGS steps Proposed step size: 0.0005712595 New energy: -10089.7036819393 LBFGS step = 0.000571259 Function value and RMS = -10089.7036819393 0.0004875504 after 2857 LBFGS steps Proposed step size: 0.0020209551 New energy: -10089.7036827970 LBFGS step = 0.002020955 Function value and RMS = -10089.7036827970 0.0008171459 after 2858 LBFGS steps Proposed step size: 0.0011758430 New energy: -10089.7036837684 LBFGS step = 0.001175843 Function value and RMS = -10089.7036837684 0.0004933071 after 2859 LBFGS steps Proposed step size: 0.0007475505 New energy: -10089.7036843151 LBFGS step = 0.000747550 Function value and RMS = -10089.7036843151 0.0004413269 after 2860 LBFGS steps Proposed step size: 0.0013467678 New energy: -10089.7036852213 LBFGS step = 0.001346768 Function value and RMS = -10089.7036852213 0.0005472447 after 2861 LBFGS steps Proposed step size: 0.0017722327 New energy: -10089.7036859794 LBFGS step = 0.001772233 Function value and RMS = -10089.7036859794 0.0007951611 after 2862 LBFGS steps Proposed step size: 0.0004539323 New energy: -10089.7036866881 LBFGS step = 0.000453932 Function value and RMS = -10089.7036866881 0.0004637136 after 2863 LBFGS steps Proposed step size: 0.0007498826 New energy: -10089.7036875226 LBFGS step = 0.000749883 Function value and RMS = -10089.7036875226 0.0004060537 after 2864 LBFGS steps Proposed step size: 0.0006517064 New energy: -10089.7036880450 LBFGS step = 0.000651706 Function value and RMS = -10089.7036880450 0.0004581960 after 2865 LBFGS steps Proposed step size: 0.0024650594 New energy: -10089.7036888814 LBFGS step = 0.002465059 Function value and RMS = -10089.7036888814 0.0009899402 after 2866 LBFGS steps Proposed step size: 0.0006211338 New energy: -10089.7036897196 LBFGS step = 0.000621134 Function value and RMS = -10089.7036897196 0.0004497627 after 2867 LBFGS steps Proposed step size: 0.0000874230 New energy: -10089.7036901899 LBFGS step = 0.000087423 Function value and RMS = -10089.7036901899 0.0003697878 after 2868 LBFGS steps Proposed step size: 0.0007179926 New energy: -10089.7036908446 LBFGS step = 0.000717993 Function value and RMS = -10089.7036908446 0.0004196659 after 2869 LBFGS steps Proposed step size: 0.0015484428 New energy: -10089.7036916642 LBFGS step = 0.001548443 Function value and RMS = -10089.7036916642 0.0008100348 after 2870 LBFGS steps Proposed step size: 0.0013885308 New energy: -10089.7036925256 LBFGS step = 0.001388531 Function value and RMS = -10089.7036925256 0.0004940486 after 2871 LBFGS steps Proposed step size: 0.0011527982 New energy: -10089.7036931487 LBFGS step = 0.001152798 Function value and RMS = -10089.7036931487 0.0003580459 after 2872 LBFGS steps Proposed step size: 0.0009372202 New energy: -10089.7036937159 LBFGS step = 0.000937220 Function value and RMS = -10089.7036937159 0.0004574859 after 2873 LBFGS steps Proposed step size: 0.0010164643 New energy: -10089.7036942616 LBFGS step = 0.001016464 Function value and RMS = -10089.7036942616 0.0005432586 after 2874 LBFGS steps Proposed step size: 0.0011669808 New energy: -10089.7036952451 LBFGS step = 0.001166981 Function value and RMS = -10089.7036952451 0.0005018443 after 2875 LBFGS steps Proposed step size: 0.0011547867 New energy: -10089.7036960283 LBFGS step = 0.001154787 Function value and RMS = -10089.7036960283 0.0005606768 after 2876 LBFGS steps Proposed step size: 0.0006895670 New energy: -10089.7036966998 LBFGS step = 0.000689567 Function value and RMS = -10089.7036966998 0.0004883882 after 2877 LBFGS steps Proposed step size: 0.0004931584 New energy: -10089.7036973843 LBFGS step = 0.000493158 Function value and RMS = -10089.7036973843 0.0004484398 after 2878 LBFGS steps Proposed step size: 0.0018138518 New energy: -10089.7036983790 LBFGS step = 0.001813852 Function value and RMS = -10089.7036983790 0.0008188160 after 2879 LBFGS steps Proposed step size: 0.0015645194 New energy: -10089.7036992293 LBFGS step = 0.001564519 Function value and RMS = -10089.7036992293 0.0005346887 after 2880 LBFGS steps Proposed step size: 0.0004960118 New energy: -10089.7036997993 LBFGS step = 0.000496012 Function value and RMS = -10089.7036997993 0.0004235313 after 2881 LBFGS steps Proposed step size: 0.0015895589 New energy: -10089.7037008228 LBFGS step = 0.001589559 Function value and RMS = -10089.7037008228 0.0005298977 after 2882 LBFGS steps Proposed step size: 0.0017673300 New energy: -10089.7037013676 LBFGS step = 0.001767330 Function value and RMS = -10089.7037013676 0.0009142552 after 2883 LBFGS steps Proposed step size: 0.0002623377 New energy: -10089.7037021481 LBFGS step = 0.000262338 Function value and RMS = -10089.7037021481 0.0005205856 after 2884 LBFGS steps Proposed step size: 0.0009293573 New energy: -10089.7037031902 LBFGS step = 0.000929357 Function value and RMS = -10089.7037031902 0.0004207639 after 2885 LBFGS steps Proposed step size: 0.0009240015 New energy: -10089.7037038039 LBFGS step = 0.000924001 Function value and RMS = -10089.7037038039 0.0004709398 after 2886 LBFGS steps Proposed step size: 0.0029470565 New energy: -10089.7037046086 LBFGS step = 0.002947056 Function value and RMS = -10089.7037046086 0.0014022587 after 2887 LBFGS steps Proposed step size: 0.0012420866 New energy: -10089.7037060922 LBFGS step = 0.001242087 Function value and RMS = -10089.7037060922 0.0004241091 after 2888 LBFGS steps Proposed step size: 0.0001471736 New energy: -10089.7037064536 LBFGS step = 0.000147174 Function value and RMS = -10089.7037064536 0.0003327490 after 2889 LBFGS steps Proposed step size: 0.0007649953 New energy: -10089.7037071828 LBFGS step = 0.000764995 Function value and RMS = -10089.7037071828 0.0004144328 after 2890 LBFGS steps Proposed step size: 0.0014877632 New energy: -10089.7037080117 LBFGS step = 0.001487763 Function value and RMS = -10089.7037080117 0.0008175904 after 2891 LBFGS steps Proposed step size: 0.0014738104 New energy: -10089.7037090808 LBFGS step = 0.001473810 Function value and RMS = -10089.7037090808 0.0004872928 after 2892 LBFGS steps Proposed step size: 0.0013650126 New energy: -10089.7037099274 LBFGS step = 0.001365013 Function value and RMS = -10089.7037099274 0.0003841936 after 2893 LBFGS steps Proposed step size: 0.0015780854 New energy: -10089.7037105411 LBFGS step = 0.001578085 Function value and RMS = -10089.7037105411 0.0007106026 after 2894 LBFGS steps Proposed step size: 0.0005146918 New energy: -10089.7037111996 LBFGS step = 0.000514692 Function value and RMS = -10089.7037111996 0.0004583032 after 2895 LBFGS steps Proposed step size: 0.0005866754 New energy: -10089.7037118832 LBFGS step = 0.000586675 Function value and RMS = -10089.7037118832 0.0004367836 after 2896 LBFGS steps Proposed step size: 0.0011112352 New energy: -10089.7037127791 LBFGS step = 0.001111235 Function value and RMS = -10089.7037127791 0.0005008463 after 2897 LBFGS steps Proposed step size: 0.0018188150 New energy: -10089.7037131833 LBFGS step = 0.001818815 Function value and RMS = -10089.7037131833 0.0010853222 after 2898 LBFGS steps Proposed step size: 0.0003635460 New energy: -10089.7037141183 LBFGS step = 0.000363546 Function value and RMS = -10089.7037141183 0.0004411010 after 2899 LBFGS steps Proposed step size: 0.0004674554 New energy: -10089.7037146222 LBFGS step = 0.000467455 Function value and RMS = -10089.7037146222 0.0003671765 after 2900 LBFGS steps Proposed step size: 0.0008876186 New energy: -10089.7037152937 LBFGS step = 0.000887619 Function value and RMS = -10089.7037152937 0.0004710719 after 2901 LBFGS steps Proposed step size: 0.0013116034 New energy: -10089.7037162287 LBFGS step = 0.001311603 Function value and RMS = -10089.7037162287 0.0005232833 after 2902 LBFGS steps Proposed step size: 0.0035164495 New energy: -10089.7037148941 LBFGS step = 0.003516450 Function value and RMS = -10089.7037148941 0.0021735334 after 2903 LBFGS steps Proposed step size: 0.0008070885 New energy: -10089.7037177607 LBFGS step = 0.000807089 Function value and RMS = -10089.7037177607 0.0004066079 after 2904 LBFGS steps Proposed step size: 0.0000238047 New energy: -10089.7037182180 LBFGS step = 0.000023805 Function value and RMS = -10089.7037182180 0.0003132837 after 2905 LBFGS steps Proposed step size: 0.0007160387 New energy: -10089.7037190022 LBFGS step = 0.000716039 Function value and RMS = -10089.7037190022 0.0004142369 after 2906 LBFGS steps Proposed step size: 0.0012616953 New energy: -10089.7037197733 LBFGS step = 0.001261695 Function value and RMS = -10089.7037197733 0.0006594261 after 2907 LBFGS steps Proposed step size: 0.0020022013 New energy: -10089.7037207484 LBFGS step = 0.002002201 Function value and RMS = -10089.7037207484 0.0004856757 after 2908 LBFGS steps Proposed step size: 0.0010616546 New energy: -10089.7037215354 LBFGS step = 0.001061655 Function value and RMS = -10089.7037215354 0.0004015866 after 2909 LBFGS steps Proposed step size: 0.0016635906 New energy: -10089.7037223335 LBFGS step = 0.001663591 Function value and RMS = -10089.7037223335 0.0006565279 after 2910 LBFGS steps Proposed step size: 0.0005064842 New energy: -10089.7037229724 LBFGS step = 0.000506484 Function value and RMS = -10089.7037229724 0.0005060137 after 2911 LBFGS steps Proposed step size: 0.0003823622 New energy: -10089.7037235796 LBFGS step = 0.000382362 Function value and RMS = -10089.7037235796 0.0004492260 after 2912 LBFGS steps Proposed step size: 0.0011936779 New energy: -10089.7037244970 LBFGS step = 0.001193678 Function value and RMS = -10089.7037244970 0.0005404954 after 2913 LBFGS steps Proposed step size: 0.0015375995 New energy: -10089.7037250409 LBFGS step = 0.001537600 Function value and RMS = -10089.7037250409 0.0008038615 after 2914 LBFGS steps Proposed step size: 0.0005190296 New energy: -10089.7037256947 LBFGS step = 0.000519030 Function value and RMS = -10089.7037256947 0.0004927418 after 2915 LBFGS steps Proposed step size: 0.0013681004 New energy: -10089.7037266484 LBFGS step = 0.001368100 Function value and RMS = -10089.7037266484 0.0004191057 after 2916 LBFGS steps Proposed step size: 0.0009562140 New energy: -10089.7037272369 LBFGS step = 0.000956214 Function value and RMS = -10089.7037272369 0.0004599500 after 2917 LBFGS steps Proposed step size: 0.0025080822 New energy: -10089.7037278907 LBFGS step = 0.002508082 Function value and RMS = -10089.7037278907 0.0011109372 after 2918 LBFGS steps Proposed step size: 0.0009032927 New energy: -10089.7037290903 LBFGS step = 0.000903293 Function value and RMS = -10089.7037290903 0.0004430336 after 2919 LBFGS steps Proposed step size: 0.0002288105 New energy: -10089.7037295923 LBFGS step = 0.000228810 Function value and RMS = -10089.7037295923 0.0003846907 after 2920 LBFGS steps Proposed step size: 0.0008187470 New energy: -10089.7037304230 LBFGS step = 0.000818747 Function value and RMS = -10089.7037304230 0.0004758132 after 2921 LBFGS steps Proposed step size: 0.0018000044 New energy: -10089.7037310796 LBFGS step = 0.001800004 Function value and RMS = -10089.7037310796 0.0010323384 after 2922 LBFGS steps Proposed step size: 0.0009397120 New energy: -10089.7037319941 LBFGS step = 0.000939712 Function value and RMS = -10089.7037319941 0.0005277675 after 2923 LBFGS steps Proposed step size: 0.0013271374 New energy: -10089.7037329441 LBFGS step = 0.001327137 Function value and RMS = -10089.7037329441 0.0003820341 after 2924 LBFGS steps Proposed step size: 0.0011103220 New energy: -10089.7037334712 LBFGS step = 0.001110322 Function value and RMS = -10089.7037334712 0.0004395246 after 2925 LBFGS steps Proposed step size: 0.0020811603 New energy: -10089.7037342861 LBFGS step = 0.002081160 Function value and RMS = -10089.7037342861 0.0008772918 after 2926 LBFGS steps Proposed step size: 0.0012598233 New energy: -10089.7037351886 LBFGS step = 0.001259823 Function value and RMS = -10089.7037351886 0.0004342185 after 2927 LBFGS steps Proposed step size: 0.0003413737 New energy: -10089.7037358517 LBFGS step = 0.000341374 Function value and RMS = -10089.7037358517 0.0003719795 after 2928 LBFGS steps Proposed step size: 0.0008780568 New energy: -10089.7037367187 LBFGS step = 0.000878057 Function value and RMS = -10089.7037367187 0.0004850674 after 2929 LBFGS steps Proposed step size: 0.0016930600 New energy: -10089.7037370987 LBFGS step = 0.001693060 Function value and RMS = -10089.7037370987 0.0010653047 after 2930 LBFGS steps Proposed step size: 0.0003938541 New energy: -10089.7037380114 LBFGS step = 0.000393854 Function value and RMS = -10089.7037380114 0.0004638472 after 2931 LBFGS steps Proposed step size: 0.0009215475 New energy: -10089.7037387574 LBFGS step = 0.000921547 Function value and RMS = -10089.7037387574 0.0003831438 after 2932 LBFGS steps Proposed step size: 0.0012719623 New energy: -10089.7037394000 LBFGS step = 0.001271962 Function value and RMS = -10089.7037394000 0.0004678507 after 2933 LBFGS steps Proposed step size: 0.0019225839 New energy: -10089.7037405167 LBFGS step = 0.001922584 Function value and RMS = -10089.7037405167 0.0005467492 after 2934 LBFGS steps Proposed step size: 0.0046173462 New energy: -10089.7037392659 LBFGS step = 0.004617346 Function value and RMS = -10089.7037392659 0.0021047834 after 2935 LBFGS steps Proposed step size: 0.0015095107 New energy: -10089.7037421279 LBFGS step = 0.001509511 Function value and RMS = -10089.7037421279 0.0004052775 after 2936 LBFGS steps Proposed step size: 0.0001835195 New energy: -10089.7037425283 LBFGS step = 0.000183520 Function value and RMS = -10089.7037425283 0.0003393907 after 2937 LBFGS steps Proposed step size: 0.0005905551 New energy: -10089.7037434466 LBFGS step = 0.000590555 Function value and RMS = -10089.7037434466 0.0004559865 after 2938 LBFGS steps Proposed step size: 0.0015650394 New energy: -10089.7037444049 LBFGS step = 0.001565039 Function value and RMS = -10089.7037444049 0.0008318995 after 2939 LBFGS steps Proposed step size: 0.0020399845 New energy: -10089.7037454741 LBFGS step = 0.002039984 Function value and RMS = -10089.7037454741 0.0005042016 after 2940 LBFGS steps Proposed step size: 0.0015359817 New energy: -10089.7037462229 LBFGS step = 0.001535982 Function value and RMS = -10089.7037462229 0.0003847766 after 2941 LBFGS steps Proposed step size: 0.0020678723 New energy: -10089.7037473265 LBFGS step = 0.002067872 Function value and RMS = -10089.7037473265 0.0006486205 after 2942 LBFGS steps Proposed step size: 0.0017986575 New energy: -10089.7037480222 LBFGS step = 0.001798658 Function value and RMS = -10089.7037480222 0.0007419145 after 2943 LBFGS steps Proposed step size: 0.0002189915 New energy: -10089.7037488287 LBFGS step = 0.000218991 Function value and RMS = -10089.7037488287 0.0004910572 after 2944 LBFGS steps Proposed step size: 0.0007694351 New energy: -10089.7037499044 LBFGS step = 0.000769435 Function value and RMS = -10089.7037499044 0.0004644557 after 2945 LBFGS steps Proposed step size: 0.0009696565 New energy: -10089.7037504585 LBFGS step = 0.000969657 Function value and RMS = -10089.7037504585 0.0006290372 after 2946 LBFGS steps Proposed step size: 0.0014287458 New energy: -10089.7037514299 LBFGS step = 0.001428746 Function value and RMS = -10089.7037514299 0.0005352831 after 2947 LBFGS steps Proposed step size: 0.0028658276 New energy: -10089.7037524730 LBFGS step = 0.002865828 Function value and RMS = -10089.7037524730 0.0009765436 after 2948 LBFGS steps Proposed step size: 0.0021791495 New energy: -10089.7037535310 LBFGS step = 0.002179149 Function value and RMS = -10089.7037535310 0.0004710904 after 2949 LBFGS steps Proposed step size: 0.0003560273 New energy: -10089.7037540115 LBFGS step = 0.000356027 Function value and RMS = -10089.7037540115 0.0003565041 after 2950 LBFGS steps Proposed step size: 0.0001814001 New energy: -10089.7037548581 LBFGS step = 0.000181400 Function value and RMS = -10089.7037548581 0.0004764351 after 2951 LBFGS steps Proposed step size: 0.0017852836 New energy: -10089.7037552726 LBFGS step = 0.001785284 Function value and RMS = -10089.7037552726 0.0009695355 after 2952 LBFGS steps Proposed step size: 0.0004745849 New energy: -10089.7037560511 LBFGS step = 0.000474585 Function value and RMS = -10089.7037560511 0.0004430641 after 2953 LBFGS steps Proposed step size: 0.0013624594 New energy: -10089.7037566425 LBFGS step = 0.001362459 Function value and RMS = -10089.7037566425 0.0003648748 after 2954 LBFGS steps Proposed step size: 0.0014806921 New energy: -10089.7037572889 LBFGS step = 0.001480692 Function value and RMS = -10089.7037572889 0.0004405802 after 2955 LBFGS steps Proposed step size: 0.0023189122 New energy: -10089.7037585285 LBFGS step = 0.002318912 Function value and RMS = -10089.7037585285 0.0005635628 after 2956 LBFGS steps Proposed step size: 0.0043369471 New energy: -10089.7037572367 LBFGS step = 0.004336947 Function value and RMS = -10089.7037572367 0.0020149804 after 2957 LBFGS steps Proposed step size: 0.0016865574 New energy: -10089.7037600325 LBFGS step = 0.001686557 Function value and RMS = -10089.7037600325 0.0003872889 after 2958 LBFGS steps Proposed step size: 0.0002673759 New energy: -10089.7037603362 LBFGS step = 0.000267376 Function value and RMS = -10089.7037603362 0.0003283056 after 2959 LBFGS steps Proposed step size: 0.0002423410 New energy: -10089.7037612293 LBFGS step = 0.000242341 Function value and RMS = -10089.7037612293 0.0004396625 after 2960 LBFGS steps Proposed step size: 0.0018239837 New energy: -10089.7037619883 LBFGS step = 0.001823984 Function value and RMS = -10089.7037619883 0.0008232180 after 2961 LBFGS steps Proposed step size: 0.0015324007 New energy: -10089.7037629988 LBFGS step = 0.001532401 Function value and RMS = -10089.7037629988 0.0004755627 after 2962 LBFGS steps Proposed step size: 0.0013938599 New energy: -10089.7037637057 LBFGS step = 0.001393860 Function value and RMS = -10089.7037637057 0.0003720992 after 2963 LBFGS steps Proposed step size: 0.0023649959 New energy: -10089.7037645048 LBFGS step = 0.002364996 Function value and RMS = -10089.7037645048 0.0005893826 after 2964 LBFGS steps Proposed step size: 0.0008242541 New energy: -10089.7037652051 LBFGS step = 0.000824254 Function value and RMS = -10089.7037652051 0.0005750191 after 2965 LBFGS steps Proposed step size: 0.0002405769 New energy: -10089.7037660293 LBFGS step = 0.000240577 Function value and RMS = -10089.7037660293 0.0004641287 after 2966 LBFGS steps Proposed step size: 0.0008501259 New energy: -10089.7037668284 LBFGS step = 0.000850126 Function value and RMS = -10089.7037668284 0.0006906226 after 2967 LBFGS steps Proposed step size: 0.0000942632 New energy: -10089.7037674710 LBFGS step = 0.000094263 Function value and RMS = -10089.7037674710 0.0004846104 after 2968 LBFGS steps Proposed step size: 0.0003688803 New energy: -10089.7037680177 LBFGS step = 0.000368880 Function value and RMS = -10089.7037680177 0.0004481989 after 2969 LBFGS steps Proposed step size: 0.0019669721 New energy: -10089.7037689462 LBFGS step = 0.001966972 Function value and RMS = -10089.7037689462 0.0005977163 after 2970 LBFGS steps Proposed step size: 0.0016988021 New energy: -10089.7037694128 LBFGS step = 0.001698802 Function value and RMS = -10089.7037694128 0.0008149983 after 2971 LBFGS steps Proposed step size: 0.0002851216 New energy: -10089.7037700228 LBFGS step = 0.000285122 Function value and RMS = -10089.7037700228 0.0004504581 after 2972 LBFGS steps Proposed step size: 0.0008399134 New energy: -10089.7037708443 LBFGS step = 0.000839913 Function value and RMS = -10089.7037708443 0.0003808908 after 2973 LBFGS steps Proposed step size: 0.0007304120 New energy: -10089.7037713341 LBFGS step = 0.000730412 Function value and RMS = -10089.7037713341 0.0004408267 after 2974 LBFGS steps Proposed step size: 0.0015733809 New energy: -10089.7037724163 LBFGS step = 0.001573381 Function value and RMS = -10089.7037724163 0.0006968105 after 2975 LBFGS steps Proposed step size: 0.0022375353 New energy: -10089.7037730990 LBFGS step = 0.002237535 Function value and RMS = -10089.7037730990 0.0007465450 after 2976 LBFGS steps Proposed step size: 0.0003594313 New energy: -10089.7037738012 LBFGS step = 0.000359431 Function value and RMS = -10089.7037738012 0.0003298049 after 2977 LBFGS steps Proposed step size: 0.0000552141 New energy: -10089.7037742473 LBFGS step = 0.000055214 Function value and RMS = -10089.7037742473 0.0003681010 after 2978 LBFGS steps Proposed step size: 0.0005798191 New energy: -10089.7037748750 LBFGS step = 0.000579819 Function value and RMS = -10089.7037748750 0.0004815166 after 2979 LBFGS steps Proposed step size: 0.0017999176 New energy: -10089.7037754357 LBFGS step = 0.001799918 Function value and RMS = -10089.7037754357 0.0010923679 after 2980 LBFGS steps Proposed step size: 0.0011245457 New energy: -10089.7037765458 LBFGS step = 0.001124546 Function value and RMS = -10089.7037765458 0.0004304355 after 2981 LBFGS steps Proposed step size: 0.0008668565 New energy: -10089.7037770394 LBFGS step = 0.000866856 Function value and RMS = -10089.7037770394 0.0003705299 after 2982 LBFGS steps Proposed step size: 0.0011590146 New energy: -10089.7037777044 LBFGS step = 0.001159015 Function value and RMS = -10089.7037777044 0.0004355075 after 2983 LBFGS steps Proposed step size: 0.0016392772 New energy: -10089.7037783787 LBFGS step = 0.001639277 Function value and RMS = -10089.7037783787 0.0006815818 after 2984 LBFGS steps Proposed step size: 0.0015093925 New energy: -10089.7037791936 LBFGS step = 0.001509393 Function value and RMS = -10089.7037791936 0.0004798010 after 2985 LBFGS steps Proposed step size: 0.0000775385 New energy: -10089.7037796052 LBFGS step = 0.000077538 Function value and RMS = -10089.7037796052 0.0003245161 after 2986 LBFGS steps Proposed step size: 0.0001873904 New energy: -10089.7037802562 LBFGS step = 0.000187390 Function value and RMS = -10089.7037802562 0.0004397310 after 2987 LBFGS steps Proposed step size: 0.0005399138 New energy: -10089.7037807833 LBFGS step = 0.000539914 Function value and RMS = -10089.7037807833 0.0005575253 after 2988 LBFGS steps Proposed step size: 0.0011065315 New energy: -10089.7037815256 LBFGS step = 0.001106532 Function value and RMS = -10089.7037815256 0.0004835840 after 2989 LBFGS steps Proposed step size: 0.0026790573 New energy: -10089.7037818618 LBFGS step = 0.002679057 Function value and RMS = -10089.7037818618 0.0012467907 after 2990 LBFGS steps Proposed step size: 0.0003705534 New energy: -10089.7037829515 LBFGS step = 0.000370553 Function value and RMS = -10089.7037829515 0.0004044778 after 2991 LBFGS steps Proposed step size: 0.0000703771 New energy: -10089.7037833547 LBFGS step = 0.000070377 Function value and RMS = -10089.7037833547 0.0003571038 after 2992 LBFGS steps Proposed step size: 0.0006809311 New energy: -10089.7037842069 LBFGS step = 0.000680931 Function value and RMS = -10089.7037842069 0.0004498191 after 2993 LBFGS steps Proposed step size: 0.0010439757 New energy: -10089.7037848616 LBFGS step = 0.001043976 Function value and RMS = -10089.7037848616 0.0007099144 after 2994 LBFGS steps Proposed step size: 0.0014124817 New energy: -10089.7037858367 LBFGS step = 0.001412482 Function value and RMS = -10089.7037858367 0.0004387213 after 2995 LBFGS steps Proposed step size: 0.0007628709 New energy: -10089.7037865901 LBFGS step = 0.000762871 Function value and RMS = -10089.7037865901 0.0003604254 after 2996 LBFGS steps Proposed step size: 0.0012209629 New energy: -10089.7037873007 LBFGS step = 0.001220963 Function value and RMS = -10089.7037873007 0.0006114274 after 2997 LBFGS steps Proposed step size: 0.0005705389 New energy: -10089.7037878232 LBFGS step = 0.000570539 Function value and RMS = -10089.7037878232 0.0004957830 after 2998 LBFGS steps Proposed step size: 0.0004287815 New energy: -10089.7037883187 LBFGS step = 0.000428781 Function value and RMS = -10089.7037883187 0.0004378301 after 2999 LBFGS steps Proposed step size: 0.0011967397 New energy: -10089.7037891708 LBFGS step = 0.001196740 Function value and RMS = -10089.7037891708 0.0005479451 after 3000 LBFGS steps Proposed step size: 0.0010120895 New energy: -10089.7037897073 LBFGS step = 0.001012089 Function value and RMS = -10089.7037897073 0.0007554859 after 3001 LBFGS steps Proposed step size: 0.0002985729 New energy: -10089.7037901944 LBFGS step = 0.000298573 Function value and RMS = -10089.7037901944 0.0004737821 after 3002 LBFGS steps Proposed step size: 0.0009889087 New energy: -10089.7037910670 LBFGS step = 0.000988909 Function value and RMS = -10089.7037910670 0.0004111890 after 3003 LBFGS steps Proposed step size: 0.0006420818 New energy: -10089.7037915802 LBFGS step = 0.000642082 Function value and RMS = -10089.7037915802 0.0004596891 after 3004 LBFGS steps Proposed step size: 0.0021513945 New energy: -10089.7037924686 LBFGS step = 0.002151394 Function value and RMS = -10089.7037924686 0.0010958849 after 3005 LBFGS steps Proposed step size: 0.0009890193 New energy: -10089.7037933832 LBFGS step = 0.000989019 Function value and RMS = -10089.7037933832 0.0003970708 after 3006 LBFGS steps Proposed step size: 0.0000721960 New energy: -10089.7037937883 LBFGS step = 0.000072196 Function value and RMS = -10089.7037937883 0.0003337082 after 3007 LBFGS steps Proposed step size: 0.0006254409 New energy: -10089.7037946321 LBFGS step = 0.000625441 Function value and RMS = -10089.7037946321 0.0004634156 after 3008 LBFGS steps Proposed step size: 0.0013756424 New energy: -10089.7037950484 LBFGS step = 0.001375642 Function value and RMS = -10089.7037950484 0.0009098463 after 3009 LBFGS steps Proposed step size: 0.0006502306 New energy: -10089.7037958531 LBFGS step = 0.000650231 Function value and RMS = -10089.7037958531 0.0004972764 after 3010 LBFGS steps Proposed step size: 0.0012284336 New energy: -10089.7037965478 LBFGS step = 0.001228434 Function value and RMS = -10089.7037965478 0.0003554125 after 3011 LBFGS steps Proposed step size: 0.0008785430 New energy: -10089.7037970312 LBFGS step = 0.000878543 Function value and RMS = -10089.7037970312 0.0004327361 after 3012 LBFGS steps Proposed step size: 0.0017627183 New energy: -10089.7037976505 LBFGS step = 0.001762718 Function value and RMS = -10089.7037976505 0.0008359358 after 3013 LBFGS steps Proposed step size: 0.0009969230 New energy: -10089.7037984533 LBFGS step = 0.000996923 Function value and RMS = -10089.7037984533 0.0004252351 after 3014 LBFGS steps Proposed step size: 0.0002052270 New energy: -10089.7037989730 LBFGS step = 0.000205227 Function value and RMS = -10089.7037989730 0.0003576250 after 3015 LBFGS steps Proposed step size: 0.0005722972 New energy: -10089.7037997181 LBFGS step = 0.000572297 Function value and RMS = -10089.7037997181 0.0004322045 after 3016 LBFGS steps Proposed step size: 0.0013436521 New energy: -10089.7038001483 LBFGS step = 0.001343652 Function value and RMS = -10089.7038001483 0.0008968517 after 3017 LBFGS steps Proposed step size: 0.0005763673 New energy: -10089.7038009558 LBFGS step = 0.000576367 Function value and RMS = -10089.7038009558 0.0004194902 after 3018 LBFGS steps Proposed step size: 0.0008596459 New energy: -10089.7038013674 LBFGS step = 0.000859646 Function value and RMS = -10089.7038013674 0.0003140355 after 3019 LBFGS steps Proposed step size: 0.0008649018 New energy: -10089.7038017819 LBFGS step = 0.000864902 Function value and RMS = -10089.7038017819 0.0003705996 after 3020 LBFGS steps Proposed step size: 0.0013304825 New energy: -10089.7038024217 LBFGS step = 0.001330483 Function value and RMS = -10089.7038024217 0.0006788599 after 3021 LBFGS steps Proposed step size: 0.0012715576 New energy: -10089.7038032021 LBFGS step = 0.001271558 Function value and RMS = -10089.7038032021 0.0003933505 after 3022 LBFGS steps Proposed step size: 0.0002779318 New energy: -10089.7038037274 LBFGS step = 0.000277932 Function value and RMS = -10089.7038037274 0.0003165509 after 3023 LBFGS steps Proposed step size: 0.0005012326 New energy: -10089.7038043663 LBFGS step = 0.000501233 Function value and RMS = -10089.7038043663 0.0006030780 after 3024 LBFGS steps Proposed step size: 0.0005945275 New energy: -10089.7038048720 LBFGS step = 0.000594528 Function value and RMS = -10089.7038048720 0.0005325498 after 3025 LBFGS steps Proposed step size: 0.0005029201 New energy: -10089.7038053833 LBFGS step = 0.000502920 Function value and RMS = -10089.7038053833 0.0004226394 after 3026 LBFGS steps Proposed step size: 0.0021121895 New energy: -10089.7038062848 LBFGS step = 0.002112190 Function value and RMS = -10089.7038062848 0.0005580755 after 3027 LBFGS steps Proposed step size: 0.0013226166 New energy: -10089.7038066778 LBFGS step = 0.001322617 Function value and RMS = -10089.7038066778 0.0007264513 after 3028 LBFGS steps Proposed step size: 0.0000263925 New energy: -10089.7038071277 LBFGS step = 0.000026393 Function value and RMS = -10089.7038071277 0.0004386807 after 3029 LBFGS steps Proposed step size: 0.0005713852 New energy: -10089.7038079128 LBFGS step = 0.000571385 Function value and RMS = -10089.7038079128 0.0003515621 after 3030 LBFGS steps Proposed step size: 0.0006436328 New energy: -10089.7038084017 LBFGS step = 0.000643633 Function value and RMS = -10089.7038084017 0.0004056762 after 3031 LBFGS steps Proposed step size: 0.0018967377 New energy: -10089.7038094494 LBFGS step = 0.001896738 Function value and RMS = -10089.7038094494 0.0007605911 after 3032 LBFGS steps Proposed step size: 0.0025512889 New energy: -10089.7038101545 LBFGS step = 0.002551289 Function value and RMS = -10089.7038101545 0.0007069913 after 3033 LBFGS steps Proposed step size: 0.0003410305 New energy: -10089.7038107133 LBFGS step = 0.000341031 Function value and RMS = -10089.7038107133 0.0003256119 after 3034 LBFGS steps Proposed step size: 0.0000860013 New energy: -10089.7038110765 LBFGS step = 0.000086001 Function value and RMS = -10089.7038110765 0.0003447870 after 3035 LBFGS steps Proposed step size: 0.0006133050 New energy: -10089.7038117172 LBFGS step = 0.000613305 Function value and RMS = -10089.7038117172 0.0004787772 after 3036 LBFGS steps Proposed step size: 0.0018797459 New energy: -10089.7038123589 LBFGS step = 0.001879746 Function value and RMS = -10089.7038123589 0.0008293619 after 3037 LBFGS steps Proposed step size: 0.0008799155 New energy: -10089.7038130816 LBFGS step = 0.000879915 Function value and RMS = -10089.7038130816 0.0003865448 after 3038 LBFGS steps Proposed step size: 0.0007170782 New energy: -10089.7038136115 LBFGS step = 0.000717078 Function value and RMS = -10089.7038136115 0.0003512397 after 3039 LBFGS steps Proposed step size: 0.0008876704 New energy: -10089.7038141433 LBFGS step = 0.000887670 Function value and RMS = -10089.7038141433 0.0004351669 after 3040 LBFGS steps Proposed step size: 0.0015356921 New energy: -10089.7038147943 LBFGS step = 0.001535692 Function value and RMS = -10089.7038147943 0.0006927377 after 3041 LBFGS steps Proposed step size: 0.0014075723 New energy: -10089.7038155934 LBFGS step = 0.001407572 Function value and RMS = -10089.7038155934 0.0005127428 after 3042 LBFGS steps Proposed step size: 0.0001985932 New energy: -10089.7038160730 LBFGS step = 0.000198593 Function value and RMS = -10089.7038160730 0.0003424469 after 3043 LBFGS steps Proposed step size: 0.0002942343 New energy: -10089.7038166923 LBFGS step = 0.000294234 Function value and RMS = -10089.7038166923 0.0004588683 after 3044 LBFGS steps Proposed step size: 0.0006429416 New energy: -10089.7038171757 LBFGS step = 0.000642942 Function value and RMS = -10089.7038171757 0.0005546508 after 3045 LBFGS steps Proposed step size: 0.0009592263 New energy: -10089.7038178118 LBFGS step = 0.000959226 Function value and RMS = -10089.7038178118 0.0004810461 after 3046 LBFGS steps Proposed step size: 0.0024816086 New energy: -10089.7038183371 LBFGS step = 0.002481609 Function value and RMS = -10089.7038183371 0.0010503373 after 3047 LBFGS steps Proposed step size: 0.0005518238 New energy: -10089.7038192702 LBFGS step = 0.000551824 Function value and RMS = -10089.7038192702 0.0003905342 after 3048 LBFGS steps Proposed step size: 0.0000404932 New energy: -10089.7038195357 LBFGS step = 0.000040493 Function value and RMS = -10089.7038195357 0.0003562385 after 3049 LBFGS steps Proposed step size: 0.0008329113 New energy: -10089.7038204139 LBFGS step = 0.000832911 Function value and RMS = -10089.7038204139 0.0004558122 after 3050 LBFGS steps Proposed step size: 0.0014580637 New energy: -10089.7038204800 LBFGS step = 0.001458064 Function value and RMS = -10089.7038204800 0.0011802572 after 3051 LBFGS steps Proposed step size: 0.0000888261 New energy: -10089.7038213015 LBFGS step = 0.000088826 Function value and RMS = -10089.7038213015 0.0004319314 after 3052 LBFGS steps Proposed step size: 0.0004529660 New energy: -10089.7038217289 LBFGS step = 0.000452966 Function value and RMS = -10089.7038217289 0.0002953340 after 3053 LBFGS steps Proposed step size: 0.0010359884 New energy: -10089.7038222263 LBFGS step = 0.001035988 Function value and RMS = -10089.7038222263 0.0004122444 after 3054 LBFGS steps Proposed step size: 0.0011228001 New energy: -10089.7038229331 LBFGS step = 0.001122800 Function value and RMS = -10089.7038229331 0.0004380586 after 3055 LBFGS steps Proposed step size: 0.0023064671 New energy: -10089.7038236726 LBFGS step = 0.002306467 Function value and RMS = -10089.7038236726 0.0011171481 after 3056 LBFGS steps Proposed step size: 0.0011346300 New energy: -10089.7038246905 LBFGS step = 0.001134630 Function value and RMS = -10089.7038246905 0.0003573325 after 3057 LBFGS steps Proposed step size: 0.0001408586 New energy: -10089.7038250696 LBFGS step = 0.000140859 Function value and RMS = -10089.7038250696 0.0002798898 after 3058 LBFGS steps Proposed step size: 0.0002120462 New energy: -10089.7038256209 LBFGS step = 0.000212046 Function value and RMS = -10089.7038256209 0.0003659838 after 3059 LBFGS steps Proposed step size: 0.0009922423 New energy: -10089.7038258612 LBFGS step = 0.000992242 Function value and RMS = -10089.7038258612 0.0010110893 after 3060 LBFGS steps Proposed step size: 0.0002955722 New energy: -10089.7038265364 LBFGS step = 0.000295572 Function value and RMS = -10089.7038265364 0.0004020492 after 3061 LBFGS steps Proposed step size: 0.0006601779 New energy: -10089.7038269490 LBFGS step = 0.000660178 Function value and RMS = -10089.7038269490 0.0002869356 after 3062 LBFGS steps Proposed step size: 0.0009096588 New energy: -10089.7038274268 LBFGS step = 0.000909659 Function value and RMS = -10089.7038274268 0.0003523525 after 3063 LBFGS steps Proposed step size: 0.0010559943 New energy: -10089.7038280964 LBFGS step = 0.001055994 Function value and RMS = -10089.7038280964 0.0003845182 after 3064 LBFGS steps Proposed step size: 0.0025715569 New energy: -10089.7038274445 LBFGS step = 0.002571557 Function value and RMS = -10089.7038274445 0.0017222064 after 3065 LBFGS steps Proposed step size: 0.0003944261 New energy: -10089.7038292531 LBFGS step = 0.000394426 Function value and RMS = -10089.7038292531 0.0003652683 after 3066 LBFGS steps Proposed step size: 0.0001481082 New energy: -10089.7038295325 LBFGS step = 0.000148108 Function value and RMS = -10089.7038295325 0.0002613263 after 3067 LBFGS steps Proposed step size: 0.0004004402 New energy: -10089.7038301844 LBFGS step = 0.000400440 Function value and RMS = -10089.7038301844 0.0003356702 after 3068 LBFGS steps Proposed step size: 0.0010364526 New energy: -10089.7038308149 LBFGS step = 0.001036453 Function value and RMS = -10089.7038308149 0.0004556342 after 3069 LBFGS steps Proposed step size: 0.0025784056 New energy: -10089.7038311856 LBFGS step = 0.002578406 Function value and RMS = -10089.7038311856 0.0008761312 after 3070 LBFGS steps Proposed step size: 0.0000435036 New energy: -10089.7038319623 LBFGS step = 0.000043504 Function value and RMS = -10089.7038319623 0.0002940613 after 3071 LBFGS steps Proposed step size: 0.0002013881 New energy: -10089.7038321942 LBFGS step = 0.000201388 Function value and RMS = -10089.7038321942 0.0002968622 after 3072 LBFGS steps Proposed step size: 0.0005772323 New energy: -10089.7038326096 LBFGS step = 0.000577232 Function value and RMS = -10089.7038326096 0.0003823524 after 3073 LBFGS steps Proposed step size: 0.0013131373 New energy: -10089.7038327605 LBFGS step = 0.001313137 Function value and RMS = -10089.7038327605 0.0010311760 after 3074 LBFGS steps Proposed step size: 0.0002940834 New energy: -10089.7038335530 LBFGS step = 0.000294083 Function value and RMS = -10089.7038335530 0.0003575257 after 3075 LBFGS steps Proposed step size: 0.0002705529 New energy: -10089.7038338901 LBFGS step = 0.000270553 Function value and RMS = -10089.7038338901 0.0002694796 after 3076 LBFGS steps Proposed step size: 0.0006056215 New energy: -10089.7038342133 LBFGS step = 0.000605621 Function value and RMS = -10089.7038342133 0.0003505424 after 3077 LBFGS steps Proposed step size: 0.0009843250 New energy: -10089.7038348466 LBFGS step = 0.000984325 Function value and RMS = -10089.7038348466 0.0004080369 after 3078 LBFGS steps Proposed step size: 0.0024630985 New energy: -10089.7038346026 LBFGS step = 0.002463098 Function value and RMS = -10089.7038346026 0.0013332848 after 3079 LBFGS steps Proposed step size: 0.0005024570 New energy: -10089.7038357733 LBFGS step = 0.000502457 Function value and RMS = -10089.7038357733 0.0003103932 after 3080 LBFGS steps Proposed step size: 0.0000367596 New energy: -10089.7038360182 LBFGS step = 0.000036760 Function value and RMS = -10089.7038360182 0.0002594935 after 3081 LBFGS steps Proposed step size: 0.0004186721 New energy: -10089.7038364373 LBFGS step = 0.000418672 Function value and RMS = -10089.7038364373 0.0003513944 after 3082 LBFGS steps Proposed step size: 0.0008606754 New energy: -10089.7038370995 LBFGS step = 0.000860675 Function value and RMS = -10089.7038370995 0.0005160957 after 3083 LBFGS steps Proposed step size: 0.0018637970 New energy: -10089.7038375782 LBFGS step = 0.001863797 Function value and RMS = -10089.7038375782 0.0006004289 after 3084 LBFGS steps Proposed step size: 0.0002561217 New energy: -10089.7038380811 LBFGS step = 0.000256122 Function value and RMS = -10089.7038380811 0.0002850467 after 3085 LBFGS steps Proposed step size: 0.0003637480 New energy: -10089.7038385272 LBFGS step = 0.000363748 Function value and RMS = -10089.7038385272 0.0003300087 after 3086 LBFGS steps Proposed step size: 0.0005498351 New energy: -10089.7038388345 LBFGS step = 0.000549835 Function value and RMS = -10089.7038388345 0.0004023372 after 3087 LBFGS steps Proposed step size: 0.0014466166 New energy: -10089.7038390934 LBFGS step = 0.001446617 Function value and RMS = -10089.7038390934 0.0009622003 after 3088 LBFGS steps Proposed step size: 0.0002653997 New energy: -10089.7038398432 LBFGS step = 0.000265400 Function value and RMS = -10089.7038398432 0.0003187450 after 3089 LBFGS steps Proposed step size: 0.0001515089 New energy: -10089.7038400741 LBFGS step = 0.000151509 Function value and RMS = -10089.7038400741 0.0002778585 after 3090 LBFGS steps Proposed step size: 0.0004816909 New energy: -10089.7038404625 LBFGS step = 0.000481691 Function value and RMS = -10089.7038404625 0.0003594716 after 3091 LBFGS steps Proposed step size: 0.0009409410 New energy: -10089.7038410120 LBFGS step = 0.000940941 Function value and RMS = -10089.7038410120 0.0004649097 after 3092 LBFGS steps Proposed step size: 0.0020217188 New energy: -10089.7038411554 LBFGS step = 0.002021719 Function value and RMS = -10089.7038411554 0.0010183241 after 3093 LBFGS steps Proposed step size: 0.0002480595 New energy: -10089.7038418790 LBFGS step = 0.000248060 Function value and RMS = -10089.7038418790 0.0002902758 after 3094 LBFGS steps Proposed step size: 0.0000437669 New energy: -10089.7038421882 LBFGS step = 0.000043767 Function value and RMS = -10089.7038421882 0.0002610094 after 3095 LBFGS steps Proposed step size: 0.0004197251 New energy: -10089.7038426213 LBFGS step = 0.000419725 Function value and RMS = -10089.7038426213 0.0003530165 after 3096 LBFGS steps Proposed step size: 0.0008983301 New energy: -10089.7038432350 LBFGS step = 0.000898330 Function value and RMS = -10089.7038432350 0.0004758408 after 3097 LBFGS steps Proposed step size: 0.0019871539 New energy: -10089.7038433962 LBFGS step = 0.001987154 Function value and RMS = -10089.7038433962 0.0008786247 after 3098 LBFGS steps Proposed step size: 0.0000286564 New energy: -10089.7038442176 LBFGS step = 0.000028656 Function value and RMS = -10089.7038442176 0.0003135176 after 3099 LBFGS steps Proposed step size: 0.0001911357 New energy: -10089.7038444886 LBFGS step = 0.000191136 Function value and RMS = -10089.7038444886 0.0003058271 after 3100 LBFGS steps Proposed step size: 0.0005610914 New energy: -10089.7038449049 LBFGS step = 0.000561091 Function value and RMS = -10089.7038449049 0.0003992121 after 3101 LBFGS steps Proposed step size: 0.0011972037 New energy: -10089.7038454916 LBFGS step = 0.001197204 Function value and RMS = -10089.7038454916 0.0006518004 after 3102 LBFGS steps Proposed step size: 0.0015183680 New energy: -10089.7038461426 LBFGS step = 0.001518368 Function value and RMS = -10089.7038461426 0.0004515118 after 3103 LBFGS steps Proposed step size: 0.0004619174 New energy: -10089.7038467061 LBFGS step = 0.000461917 Function value and RMS = -10089.7038467061 0.0003150737 after 3104 LBFGS steps Proposed step size: 0.0007315006 New energy: -10089.7038473431 LBFGS step = 0.000731501 Function value and RMS = -10089.7038473431 0.0004697189 after 3105 LBFGS steps Proposed step size: 0.0007182030 New energy: -10089.7038477082 LBFGS step = 0.000718203 Function value and RMS = -10089.7038477082 0.0005321061 after 3106 LBFGS steps Proposed step size: 0.0009051279 New energy: -10089.7038483666 LBFGS step = 0.000905128 Function value and RMS = -10089.7038483666 0.0004495241 after 3107 LBFGS steps Proposed step size: 0.0018188883 New energy: -10089.7038491219 LBFGS step = 0.001818888 Function value and RMS = -10089.7038491219 0.0008004441 after 3108 LBFGS steps Proposed step size: 0.0009288520 New energy: -10089.7038498037 LBFGS step = 0.000928852 Function value and RMS = -10089.7038498037 0.0004239886 after 3109 LBFGS steps Proposed step size: 0.0000600221 New energy: -10089.7038501883 LBFGS step = 0.000060022 Function value and RMS = -10089.7038501883 0.0003599455 after 3110 LBFGS steps Proposed step size: 0.0007528027 New energy: -10089.7038507517 LBFGS step = 0.000752803 Function value and RMS = -10089.7038507517 0.0005896383 after 3111 LBFGS steps Proposed step size: 0.0011321460 New energy: -10089.7038512034 LBFGS step = 0.001132146 Function value and RMS = -10089.7038512034 0.0006219779 after 3112 LBFGS steps Proposed step size: 0.0001560579 New energy: -10089.7038515871 LBFGS step = 0.000156058 Function value and RMS = -10089.7038515871 0.0003681613 after 3113 LBFGS steps Proposed step size: 0.0008064820 New energy: -10089.7038521487 LBFGS step = 0.000806482 Function value and RMS = -10089.7038521487 0.0002933419 after 3114 LBFGS steps Proposed step size: 0.0008068625 New energy: -10089.7038525846 LBFGS step = 0.000806863 Function value and RMS = -10089.7038525846 0.0003720826 after 3115 LBFGS steps Proposed step size: 0.0014883657 New energy: -10089.7038530651 LBFGS step = 0.001488366 Function value and RMS = -10089.7038530651 0.0009210271 after 3116 LBFGS steps Proposed step size: 0.0009117387 New energy: -10089.7038538717 LBFGS step = 0.000911739 Function value and RMS = -10089.7038538717 0.0003792577 after 3117 LBFGS steps Proposed step size: 0.0003254202 New energy: -10089.7038542302 LBFGS step = 0.000325420 Function value and RMS = -10089.7038542302 0.0002914144 after 3118 LBFGS steps Proposed step size: 0.0005297099 New energy: -10089.7038547834 LBFGS step = 0.000529710 Function value and RMS = -10089.7038547834 0.0003674064 after 3119 LBFGS steps Proposed step size: 0.0010748452 New energy: -10089.7038552454 LBFGS step = 0.001074845 Function value and RMS = -10089.7038552454 0.0006819257 after 3120 LBFGS steps Proposed step size: 0.0009278252 New energy: -10089.7038560268 LBFGS step = 0.000927825 Function value and RMS = -10089.7038560268 0.0003835627 after 3121 LBFGS steps Proposed step size: 0.0008230702 New energy: -10089.7038565362 LBFGS step = 0.000823070 Function value and RMS = -10089.7038565362 0.0003044350 after 3122 LBFGS steps Proposed step size: 0.0010176326 New energy: -10089.7038570568 LBFGS step = 0.001017633 Function value and RMS = -10089.7038570568 0.0005304280 after 3123 LBFGS steps Proposed step size: 0.0007749908 New energy: -10089.7038575206 LBFGS step = 0.000774991 Function value and RMS = -10089.7038575206 0.0004290414 after 3124 LBFGS steps Proposed step size: 0.0005985858 New energy: -10089.7038581772 LBFGS step = 0.000598586 Function value and RMS = -10089.7038581772 0.0003725983 after 3125 LBFGS steps Proposed step size: 0.0014190038 New energy: -10089.7038586661 LBFGS step = 0.001419004 Function value and RMS = -10089.7038586661 0.0007284657 after 3126 LBFGS steps Proposed step size: 0.0005840572 New energy: -10089.7038592985 LBFGS step = 0.000584057 Function value and RMS = -10089.7038592985 0.0004369200 after 3127 LBFGS steps Proposed step size: 0.0001568231 New energy: -10089.7038596626 LBFGS step = 0.000156823 Function value and RMS = -10089.7038596626 0.0003711828 after 3128 LBFGS steps Proposed step size: 0.0013121914 New energy: -10089.7038605697 LBFGS step = 0.001312191 Function value and RMS = -10089.7038605697 0.0004889570 after 3129 LBFGS steps Proposed step size: 0.0014967046 New energy: -10089.7038607383 LBFGS step = 0.001496705 Function value and RMS = -10089.7038607383 0.0009695177 after 3130 LBFGS steps Proposed step size: 0.0000369812 New energy: -10089.7038614200 LBFGS step = 0.000036981 Function value and RMS = -10089.7038614200 0.0004028910 after 3131 LBFGS steps Proposed step size: 0.0004390280 New energy: -10089.7038616976 LBFGS step = 0.000439028 Function value and RMS = -10089.7038616976 0.0002904838 after 3132 LBFGS steps Proposed step size: 0.0008700761 New energy: -10089.7038622163 LBFGS step = 0.000870076 Function value and RMS = -10089.7038622163 0.0003933609 after 3133 LBFGS steps Proposed step size: 0.0011308310 New energy: -10089.7038629232 LBFGS step = 0.001130831 Function value and RMS = -10089.7038629232 0.0004363973 after 3134 LBFGS steps Proposed step size: 0.0026009967 New energy: -10089.7038633861 LBFGS step = 0.002600997 Function value and RMS = -10089.7038633861 0.0012909100 after 3135 LBFGS steps Proposed step size: 0.0007499597 New energy: -10089.7038646592 LBFGS step = 0.000749960 Function value and RMS = -10089.7038646592 0.0003891867 after 3136 LBFGS steps Proposed step size: 0.0000965280 New energy: -10089.7038651733 LBFGS step = 0.000096528 Function value and RMS = -10089.7038651733 0.0002808691 after 3137 LBFGS steps Proposed step size: 0.0005898997 New energy: -10089.7038657181 LBFGS step = 0.000589900 Function value and RMS = -10089.7038657181 0.0003656832 after 3138 LBFGS steps Proposed step size: 0.0012237976 New energy: -10089.7038663756 LBFGS step = 0.001223798 Function value and RMS = -10089.7038663756 0.0006363754 after 3139 LBFGS steps Proposed step size: 0.0020782579 New energy: -10089.7038673433 LBFGS step = 0.002078258 Function value and RMS = -10089.7038673433 0.0004207532 after 3140 LBFGS steps Proposed step size: 0.0010032886 New energy: -10089.7038678480 LBFGS step = 0.001003289 Function value and RMS = -10089.7038678480 0.0003499281 after 3141 LBFGS steps Proposed step size: 0.0013583731 New energy: -10089.7038684497 LBFGS step = 0.001358373 Function value and RMS = -10089.7038684497 0.0005251621 after 3142 LBFGS steps Proposed step size: 0.0005880210 New energy: -10089.7038689973 LBFGS step = 0.000588021 Function value and RMS = -10089.7038689973 0.0004525597 after 3143 LBFGS steps Proposed step size: 0.0006154259 New energy: -10089.7038696073 LBFGS step = 0.000615426 Function value and RMS = -10089.7038696073 0.0004281130 after 3144 LBFGS steps Proposed step size: 0.0014831935 New energy: -10089.7038704343 LBFGS step = 0.001483194 Function value and RMS = -10089.7038704343 0.0006068406 after 3145 LBFGS steps Proposed step size: 0.0013619337 New energy: -10089.7038708571 LBFGS step = 0.001361934 Function value and RMS = -10089.7038708571 0.0005593910 after 3146 LBFGS steps Proposed step size: 0.0001641949 New energy: -10089.7038712297 LBFGS step = 0.000164195 Function value and RMS = -10089.7038712297 0.0003729049 after 3147 LBFGS steps Proposed step size: 0.0009969487 New energy: -10089.7038720157 LBFGS step = 0.000996949 Function value and RMS = -10089.7038720157 0.0003726043 after 3148 LBFGS steps Proposed step size: 0.0009129797 New energy: -10089.7038725112 LBFGS step = 0.000912980 Function value and RMS = -10089.7038725112 0.0004690744 after 3149 LBFGS steps Proposed step size: 0.0019439024 New energy: -10089.7038732842 LBFGS step = 0.001943902 Function value and RMS = -10089.7038732842 0.0004274507 after 3150 LBFGS steps Proposed step size: 0.0010587990 New energy: -10089.7038738998 LBFGS step = 0.001058799 Function value and RMS = -10089.7038738998 0.0004775568 after 3151 LBFGS steps Proposed step size: 0.0010059586 New energy: -10089.7038746327 LBFGS step = 0.001005959 Function value and RMS = -10089.7038746327 0.0004545773 after 3152 LBFGS steps Proposed step size: 0.0008023757 New energy: -10089.7038753713 LBFGS step = 0.000802376 Function value and RMS = -10089.7038753713 0.0005366938 after 3153 LBFGS steps Proposed step size: 0.0009158234 New energy: -10089.7038761079 LBFGS step = 0.000915823 Function value and RMS = -10089.7038761079 0.0004629374 after 3154 LBFGS steps Proposed step size: 0.0012678523 New energy: -10089.7038768120 LBFGS step = 0.001267852 Function value and RMS = -10089.7038768120 0.0004475499 after 3155 LBFGS steps Proposed step size: 0.0015018859 New energy: -10089.7038775813 LBFGS step = 0.001501886 Function value and RMS = -10089.7038775813 0.0004940527 after 3156 LBFGS steps Proposed step size: 0.0022256324 New energy: -10089.7038782574 LBFGS step = 0.002225632 Function value and RMS = -10089.7038782574 0.0008535041 after 3157 LBFGS steps Proposed step size: 0.0007722587 New energy: -10089.7038790416 LBFGS step = 0.000772259 Function value and RMS = -10089.7038790416 0.0004263132 after 3158 LBFGS steps Proposed step size: 0.0006631981 New energy: -10089.7038796637 LBFGS step = 0.000663198 Function value and RMS = -10089.7038796637 0.0004225853 after 3159 LBFGS steps Proposed step size: 0.0009209830 New energy: -10089.7038804414 LBFGS step = 0.000920983 Function value and RMS = -10089.7038804414 0.0004990669 after 3160 LBFGS steps Proposed step size: 0.0024330313 New energy: -10089.7038808400 LBFGS step = 0.002433031 Function value and RMS = -10089.7038808400 0.0012390569 after 3161 LBFGS steps Proposed step size: 0.0004941949 New energy: -10089.7038820162 LBFGS step = 0.000494195 Function value and RMS = -10089.7038820162 0.0004722235 after 3162 LBFGS steps Proposed step size: 0.0005775163 New energy: -10089.7038826216 LBFGS step = 0.000577516 Function value and RMS = -10089.7038826216 0.0003471045 after 3163 LBFGS steps Proposed step size: 0.0011229489 New energy: -10089.7038831823 LBFGS step = 0.001122949 Function value and RMS = -10089.7038831823 0.0004508404 after 3164 LBFGS steps Proposed step size: 0.0015856177 New energy: -10089.7038841462 LBFGS step = 0.001585618 Function value and RMS = -10089.7038841462 0.0005652501 after 3165 LBFGS steps Proposed step size: 0.0037373523 New energy: -10089.7038844908 LBFGS step = 0.003737352 Function value and RMS = -10089.7038844908 0.0011057316 after 3166 LBFGS steps Proposed step size: 0.0004269474 New energy: -10089.7038856698 LBFGS step = 0.000426947 Function value and RMS = -10089.7038856698 0.0003532390 after 3167 LBFGS steps Proposed step size: 0.0001414864 New energy: -10089.7038860666 LBFGS step = 0.000141486 Function value and RMS = -10089.7038860666 0.0003405903 after 3168 LBFGS steps Proposed step size: 0.0005812341 New energy: -10089.7038866058 LBFGS step = 0.000581234 Function value and RMS = -10089.7038866058 0.0004326305 after 3169 LBFGS steps Proposed step size: 0.0018646627 New energy: -10089.7038869224 LBFGS step = 0.001864663 Function value and RMS = -10089.7038869224 0.0011218225 after 3170 LBFGS steps Proposed step size: 0.0005906640 New energy: -10089.7038878314 LBFGS step = 0.000590664 Function value and RMS = -10089.7038878314 0.0003959280 after 3171 LBFGS steps Proposed step size: 0.0007399810 New energy: -10089.7038882179 LBFGS step = 0.000739981 Function value and RMS = -10089.7038882179 0.0003041813 after 3172 LBFGS steps Proposed step size: 0.0011973397 New energy: -10089.7038886268 LBFGS step = 0.001197340 Function value and RMS = -10089.7038886268 0.0003898041 after 3173 LBFGS steps Proposed step size: 0.0015380814 New energy: -10089.7038894240 LBFGS step = 0.001538081 Function value and RMS = -10089.7038894240 0.0004709221 after 3174 LBFGS steps Proposed step size: 0.0032204929 New energy: -10089.7038890440 LBFGS step = 0.003220493 Function value and RMS = -10089.7038890440 0.0015936401 after 3175 LBFGS steps Proposed step size: 0.0004263102 New energy: -10089.7038907185 LBFGS step = 0.000426310 Function value and RMS = -10089.7038907185 0.0003902573 after 3176 LBFGS steps Proposed step size: 0.0002435262 New energy: -10089.7038910473 LBFGS step = 0.000243526 Function value and RMS = -10089.7038910473 0.0002949003 after 3177 LBFGS steps Proposed step size: 0.0002885491 New energy: -10089.7038916573 LBFGS step = 0.000288549 Function value and RMS = -10089.7038916573 0.0003842646 after 3178 LBFGS steps Proposed step size: 0.0010793818 New energy: -10089.7038923148 LBFGS step = 0.001079382 Function value and RMS = -10089.7038923148 0.0005127052 after 3179 LBFGS steps Proposed step size: 0.0028586051 New energy: -10089.7038928550 LBFGS step = 0.002858605 Function value and RMS = -10089.7038928550 0.0008807093 after 3180 LBFGS steps Proposed step size: 0.0004695796 New energy: -10089.7038937742 LBFGS step = 0.000469580 Function value and RMS = -10089.7038937742 0.0003545403 after 3181 LBFGS steps Proposed step size: 0.0006191716 New energy: -10089.7038942110 LBFGS step = 0.000619172 Function value and RMS = -10089.7038942110 0.0003757754 after 3182 LBFGS steps Proposed step size: 0.0010213559 New energy: -10089.7038947484 LBFGS step = 0.001021356 Function value and RMS = -10089.7038947484 0.0004691181 after 3183 LBFGS steps Proposed step size: 0.0018805524 New energy: -10089.7038952718 LBFGS step = 0.001880552 Function value and RMS = -10089.7038952718 0.0010555205 after 3184 LBFGS steps Proposed step size: 0.0008418159 New energy: -10089.7038961696 LBFGS step = 0.000841816 Function value and RMS = -10089.7038961696 0.0004204016 after 3185 LBFGS steps Proposed step size: 0.0003183060 New energy: -10089.7038966017 LBFGS step = 0.000318306 Function value and RMS = -10089.7038966017 0.0003269461 after 3186 LBFGS steps Proposed step size: 0.0006131875 New energy: -10089.7038971456 LBFGS step = 0.000613187 Function value and RMS = -10089.7038971456 0.0004264970 after 3187 LBFGS steps Proposed step size: 0.0013074000 New energy: -10089.7038978776 LBFGS step = 0.001307400 Function value and RMS = -10089.7038978776 0.0005348652 after 3188 LBFGS steps Proposed step size: 0.0028025237 New energy: -10089.7038981682 LBFGS step = 0.002802524 Function value and RMS = -10089.7038981682 0.0010356571 after 3189 LBFGS steps Proposed step size: 0.0000535776 New energy: -10089.7038991544 LBFGS step = 0.000053578 Function value and RMS = -10089.7038991544 0.0003426934 after 3190 LBFGS steps Proposed step size: 0.0002071944 New energy: -10089.7038995177 LBFGS step = 0.000207194 Function value and RMS = -10089.7038995177 0.0003246708 after 3191 LBFGS steps Proposed step size: 0.0006847458 New energy: -10089.7038999721 LBFGS step = 0.000684746 Function value and RMS = -10089.7038999721 0.0004207229 after 3192 LBFGS steps Proposed step size: 0.0014713055 New energy: -10089.7039007572 LBFGS step = 0.001471306 Function value and RMS = -10089.7039007572 0.0005537983 after 3193 LBFGS steps Proposed step size: 0.0031957701 New energy: -10089.7039008085 LBFGS step = 0.003195770 Function value and RMS = -10089.7039008085 0.0012654974 after 3194 LBFGS steps Proposed step size: 0.0004068065 New energy: -10089.7039020769 LBFGS step = 0.000406807 Function value and RMS = -10089.7039020769 0.0003612800 after 3195 LBFGS steps Proposed step size: 0.0001166411 New energy: -10089.7039023666 LBFGS step = 0.000116641 Function value and RMS = -10089.7039023666 0.0003127086 after 3196 LBFGS steps Proposed step size: 0.0007409069 New energy: -10089.7039029244 LBFGS step = 0.000740907 Function value and RMS = -10089.7039029244 0.0004294752 after 3197 LBFGS steps Proposed step size: 0.0014207751 New energy: -10089.7039037617 LBFGS step = 0.001420775 Function value and RMS = -10089.7039037617 0.0005411225 after 3198 LBFGS steps Proposed step size: 0.0034349679 New energy: -10089.7039038185 LBFGS step = 0.003434968 Function value and RMS = -10089.7039038185 0.0012435741 after 3199 LBFGS steps Proposed step size: 0.0004448337 New energy: -10089.7039051047 LBFGS step = 0.000444834 Function value and RMS = -10089.7039051047 0.0003497736 after 3200 LBFGS steps Proposed step size: 0.0000692681 New energy: -10089.7039053198 LBFGS step = 0.000069268 Function value and RMS = -10089.7039053198 0.0003010574 after 3201 LBFGS steps Proposed step size: 0.0006194309 New energy: -10089.7039058274 LBFGS step = 0.000619431 Function value and RMS = -10089.7039058274 0.0003957714 after 3202 LBFGS steps Proposed step size: 0.0012060084 New energy: -10089.7039064849 LBFGS step = 0.001206008 Function value and RMS = -10089.7039064849 0.0005430386 after 3203 LBFGS steps Proposed step size: 0.0023857644 New energy: -10089.7039070735 LBFGS step = 0.002385764 Function value and RMS = -10089.7039070735 0.0006377079 after 3204 LBFGS steps Proposed step size: 0.0002690019 New energy: -10089.7039076407 LBFGS step = 0.000269002 Function value and RMS = -10089.7039076407 0.0003152179 after 3205 LBFGS steps Proposed step size: 0.0004090022 New energy: -10089.7039080560 LBFGS step = 0.000409002 Function value and RMS = -10089.7039080560 0.0003734649 after 3206 LBFGS steps Proposed step size: 0.0006567688 New energy: -10089.7039085710 LBFGS step = 0.000656769 Function value and RMS = -10089.7039085710 0.0004407420 after 3207 LBFGS steps Proposed step size: 0.0020753894 New energy: -10089.7039089547 LBFGS step = 0.002075389 Function value and RMS = -10089.7039089547 0.0010525673 after 3208 LBFGS steps Proposed step size: 0.0004962302 New energy: -10089.7039097436 LBFGS step = 0.000496230 Function value and RMS = -10089.7039097436 0.0003536806 after 3209 LBFGS steps Proposed step size: 0.0003070867 New energy: -10089.7039101049 LBFGS step = 0.000307087 Function value and RMS = -10089.7039101049 0.0003010474 after 3210 LBFGS steps Proposed step size: 0.0007499794 New energy: -10089.7039104654 LBFGS step = 0.000749979 Function value and RMS = -10089.7039104654 0.0003939955 after 3211 LBFGS steps Proposed step size: 0.0013343834 New energy: -10089.7039111219 LBFGS step = 0.001334383 Function value and RMS = -10089.7039111219 0.0005670483 after 3212 LBFGS steps Proposed step size: 0.0019899855 New energy: -10089.7039117692 LBFGS step = 0.001989986 Function value and RMS = -10089.7039117692 0.0005397281 after 3213 LBFGS steps Proposed step size: 0.0004322180 New energy: -10089.7039123541 LBFGS step = 0.000432218 Function value and RMS = -10089.7039123541 0.0003224933 after 3214 LBFGS steps Proposed step size: 0.0005242002 New energy: -10089.7039128803 LBFGS step = 0.000524200 Function value and RMS = -10089.7039128803 0.0003998643 after 3215 LBFGS steps Proposed step size: 0.0006644536 New energy: -10089.7039132873 LBFGS step = 0.000664454 Function value and RMS = -10089.7039132873 0.0005034635 after 3216 LBFGS steps Proposed step size: 0.0014540836 New energy: -10089.7039140658 LBFGS step = 0.001454084 Function value and RMS = -10089.7039140658 0.0004167874 after 3217 LBFGS steps Proposed step size: 0.0015633550 New energy: -10089.7039146023 LBFGS step = 0.001563355 Function value and RMS = -10089.7039146023 0.0005343399 after 3218 LBFGS steps Proposed step size: 0.0012474742 New energy: -10089.7039152049 LBFGS step = 0.001247474 Function value and RMS = -10089.7039152049 0.0003910982 after 3219 LBFGS steps Proposed step size: 0.0004638426 New energy: -10089.7039156761 LBFGS step = 0.000463843 Function value and RMS = -10089.7039156761 0.0003766885 after 3220 LBFGS steps Proposed step size: 0.0011345380 New energy: -10089.7039163783 LBFGS step = 0.001134538 Function value and RMS = -10089.7039163783 0.0006298265 after 3221 LBFGS steps Proposed step size: 0.0010161279 New energy: -10089.7039168673 LBFGS step = 0.001016128 Function value and RMS = -10089.7039168673 0.0004871050 after 3222 LBFGS steps Proposed step size: 0.0002380958 New energy: -10089.7039172752 LBFGS step = 0.000238096 Function value and RMS = -10089.7039172752 0.0003341785 after 3223 LBFGS steps Proposed step size: 0.0009189209 New energy: -10089.7039178610 LBFGS step = 0.000918921 Function value and RMS = -10089.7039178610 0.0003344549 after 3224 LBFGS steps Proposed step size: 0.0009941826 New energy: -10089.7039182177 LBFGS step = 0.000994183 Function value and RMS = -10089.7039182177 0.0005435984 after 3225 LBFGS steps Proposed step size: 0.0007994190 New energy: -10089.7039187104 LBFGS step = 0.000799419 Function value and RMS = -10089.7039187104 0.0003939993 after 3226 LBFGS steps Proposed step size: 0.0013574176 New energy: -10089.7039192719 LBFGS step = 0.001357418 Function value and RMS = -10089.7039192719 0.0004315154 after 3227 LBFGS steps Proposed step size: 0.0007078598 New energy: -10089.7039195970 LBFGS step = 0.000707860 Function value and RMS = -10089.7039195970 0.0004456361 after 3228 LBFGS steps Proposed step size: 0.0002082952 New energy: -10089.7039199397 LBFGS step = 0.000208295 Function value and RMS = -10089.7039199397 0.0003598644 after 3229 LBFGS steps Proposed step size: 0.0009947477 New energy: -10089.7039206354 LBFGS step = 0.000994748 Function value and RMS = -10089.7039206354 0.0005154457 after 3230 LBFGS steps Proposed step size: 0.0008777639 New energy: -10089.7039210470 LBFGS step = 0.000877764 Function value and RMS = -10089.7039210470 0.0005778022 after 3231 LBFGS steps Proposed step size: 0.0001630920 New energy: -10089.7039213283 LBFGS step = 0.000163092 Function value and RMS = -10089.7039213283 0.0003618841 after 3232 LBFGS steps Proposed step size: 0.0009720167 New energy: -10089.7039219299 LBFGS step = 0.000972017 Function value and RMS = -10089.7039219299 0.0002974664 after 3233 LBFGS steps Proposed step size: 0.0008373746 New energy: -10089.7039223919 LBFGS step = 0.000837375 Function value and RMS = -10089.7039223919 0.0003666141 after 3234 LBFGS steps Proposed step size: 0.0021121876 New energy: -10089.7039222606 LBFGS step = 0.002112188 Function value and RMS = -10089.7039222606 0.0013264498 after 3235 LBFGS steps Proposed step size: 0.0002434927 New energy: -10089.7039233837 LBFGS step = 0.000243493 Function value and RMS = -10089.7039233837 0.0003671703 after 3236 LBFGS steps Proposed step size: 0.0001110194 New energy: -10089.7039237143 LBFGS step = 0.000111019 Function value and RMS = -10089.7039237143 0.0002521327 after 3237 LBFGS steps Proposed step size: 0.0005703640 New energy: -10089.7039242554 LBFGS step = 0.000570364 Function value and RMS = -10089.7039242554 0.0003328935 after 3238 LBFGS steps Proposed step size: 0.0008920551 New energy: -10089.7039246717 LBFGS step = 0.000892055 Function value and RMS = -10089.7039246717 0.0004042182 after 3239 LBFGS steps Proposed step size: 0.0026604982 New energy: -10089.7039247835 LBFGS step = 0.002660498 Function value and RMS = -10089.7039247835 0.0011557816 after 3240 LBFGS steps Proposed step size: 0.0001660534 New energy: -10089.7039259020 LBFGS step = 0.000166053 Function value and RMS = -10089.7039259020 0.0002975311 after 3241 LBFGS steps Proposed step size: 0.0000194456 New energy: -10089.7039261414 LBFGS step = 0.000019446 Function value and RMS = -10089.7039261414 0.0002732917 after 3242 LBFGS steps Proposed step size: 0.0006237157 New energy: -10089.7039266219 LBFGS step = 0.000623716 Function value and RMS = -10089.7039266219 0.0003576982 after 3243 LBFGS steps Proposed step size: 0.0014189319 New energy: -10089.7039267626 LBFGS step = 0.001418932 Function value and RMS = -10089.7039267626 0.0010092640 after 3244 LBFGS steps Proposed step size: 0.0003743032 New energy: -10089.7039274722 LBFGS step = 0.000374303 Function value and RMS = -10089.7039274722 0.0003559482 after 3245 LBFGS steps Proposed step size: 0.0004521150 New energy: -10089.7039278159 LBFGS step = 0.000452115 Function value and RMS = -10089.7039278159 0.0002619924 after 3246 LBFGS steps Proposed step size: 0.0007440307 New energy: -10089.7039280795 LBFGS step = 0.000744031 Function value and RMS = -10089.7039280795 0.0003284946 after 3247 LBFGS steps Proposed step size: 0.0010707048 New energy: -10089.7039286997 LBFGS step = 0.001070705 Function value and RMS = -10089.7039286997 0.0004044322 after 3248 LBFGS steps Proposed step size: 0.0026999921 New energy: -10089.7039285367 LBFGS step = 0.002699992 Function value and RMS = -10089.7039285367 0.0013939088 after 3249 LBFGS steps Proposed step size: 0.0002074216 New energy: -10089.7039298154 LBFGS step = 0.000207422 Function value and RMS = -10089.7039298154 0.0003579104 after 3250 LBFGS steps Proposed step size: 0.0000905703 New energy: -10089.7039301414 LBFGS step = 0.000090570 Function value and RMS = -10089.7039301414 0.0002761636 after 3251 LBFGS steps Proposed step size: 0.0004700053 New energy: -10089.7039306834 LBFGS step = 0.000470005 Function value and RMS = -10089.7039306834 0.0003561359 after 3252 LBFGS steps Proposed step size: 0.0011039948 New energy: -10089.7039312785 LBFGS step = 0.001103995 Function value and RMS = -10089.7039312785 0.0005045048 after 3253 LBFGS steps Proposed step size: 0.0026130285 New energy: -10089.7039319174 LBFGS step = 0.002613029 Function value and RMS = -10089.7039319174 0.0007540870 after 3254 LBFGS steps Proposed step size: 0.0004658452 New energy: -10089.7039325703 LBFGS step = 0.000465845 Function value and RMS = -10089.7039325703 0.0003361292 after 3255 LBFGS steps Proposed step size: 0.0005886337 New energy: -10089.7039330052 LBFGS step = 0.000588634 Function value and RMS = -10089.7039330052 0.0003660525 after 3256 LBFGS steps Proposed step size: 0.0008614929 New energy: -10089.7039335426 LBFGS step = 0.000861493 Function value and RMS = -10089.7039335426 0.0004363252 after 3257 LBFGS steps Proposed step size: 0.0021202775 New energy: -10089.7039339654 LBFGS step = 0.002120278 Function value and RMS = -10089.7039339654 0.0010045829 after 3258 LBFGS steps Proposed step size: 0.0010395293 New energy: -10089.7039348697 LBFGS step = 0.001039529 Function value and RMS = -10089.7039348697 0.0003898728 after 3259 LBFGS steps Proposed step size: 0.0003340932 New energy: -10089.7039353047 LBFGS step = 0.000334093 Function value and RMS = -10089.7039353047 0.0003067672 after 3260 LBFGS steps Proposed step size: 0.0007450422 New energy: -10089.7039357796 LBFGS step = 0.000745042 Function value and RMS = -10089.7039357796 0.0003831869 after 3261 LBFGS steps Proposed step size: 0.0013219127 New energy: -10089.7039362947 LBFGS step = 0.001321913 Function value and RMS = -10089.7039362947 0.0005846203 after 3262 LBFGS steps Proposed step size: 0.0015878325 New energy: -10089.7039370136 LBFGS step = 0.001587832 Function value and RMS = -10089.7039370136 0.0004151906 after 3263 LBFGS steps Proposed step size: 0.0008975911 New energy: -10089.7039375855 LBFGS step = 0.000897591 Function value and RMS = -10089.7039375855 0.0003255405 after 3264 LBFGS steps Proposed step size: 0.0014239717 New energy: -10089.7039380465 LBFGS step = 0.001423972 Function value and RMS = -10089.7039380465 0.0005800379 after 3265 LBFGS steps Proposed step size: 0.0004840528 New energy: -10089.7039385373 LBFGS step = 0.000484053 Function value and RMS = -10089.7039385373 0.0004403058 after 3266 LBFGS steps Proposed step size: 0.0005301715 New energy: -10089.7039390448 LBFGS step = 0.000530172 Function value and RMS = -10089.7039390448 0.0004179110 after 3267 LBFGS steps Proposed step size: 0.0014887748 New energy: -10089.7039398188 LBFGS step = 0.001488775 Function value and RMS = -10089.7039398188 0.0004768343 after 3268 LBFGS steps Proposed step size: 0.0017039252 New energy: -10089.7039400088 LBFGS step = 0.001703925 Function value and RMS = -10089.7039400088 0.0008311282 after 3269 LBFGS steps Proposed step size: 0.0001815482 New energy: -10089.7039405676 LBFGS step = 0.000181548 Function value and RMS = -10089.7039405676 0.0003996975 after 3270 LBFGS steps Proposed step size: 0.0005630961 New energy: -10089.7039411031 LBFGS step = 0.000563096 Function value and RMS = -10089.7039411031 0.0003426682 after 3271 LBFGS steps Proposed step size: 0.0009832967 New energy: -10089.7039414905 LBFGS step = 0.000983297 Function value and RMS = -10089.7039414905 0.0004284117 after 3272 LBFGS steps Proposed step size: 0.0015313324 New energy: -10089.7039424265 LBFGS step = 0.001531332 Function value and RMS = -10089.7039424265 0.0004557443 after 3273 LBFGS steps Proposed step size: 0.0039457575 New energy: -10089.7039406104 LBFGS step = 0.003945758 Function value and RMS = -10089.7039406104 0.0022409451 after 3274 LBFGS steps Proposed step size: 0.0010431260 New energy: -10089.7039436018 LBFGS step = 0.001043126 Function value and RMS = -10089.7039436018 0.0003799194 after 3275 LBFGS steps Proposed step size: 0.0000440479 New energy: -10089.7039438616 LBFGS step = 0.000044048 Function value and RMS = -10089.7039438616 0.0002865688 after 3276 LBFGS steps Proposed step size: 0.0008697874 New energy: -10089.7039445275 LBFGS step = 0.000869787 Function value and RMS = -10089.7039445275 0.0003663395 after 3277 LBFGS steps Proposed step size: 0.0013048729 New energy: -10089.7039452167 LBFGS step = 0.001304873 Function value and RMS = -10089.7039452167 0.0004760854 after 3278 LBFGS steps Proposed step size: 0.0034020068 New energy: -10089.7039454924 LBFGS step = 0.003402007 Function value and RMS = -10089.7039454924 0.0011269363 after 3279 LBFGS steps Proposed step size: 0.0003664349 New energy: -10089.7039464619 LBFGS step = 0.000366435 Function value and RMS = -10089.7039464619 0.0003260084 after 3280 LBFGS steps Proposed step size: 0.0000290876 New energy: -10089.7039467944 LBFGS step = 0.000029088 Function value and RMS = -10089.7039467944 0.0003114327 after 3281 LBFGS steps Proposed step size: 0.0006638386 New energy: -10089.7039474370 LBFGS step = 0.000663839 Function value and RMS = -10089.7039474370 0.0004152160 after 3282 LBFGS steps Proposed step size: 0.0017276778 New energy: -10089.7039480088 LBFGS step = 0.001727678 Function value and RMS = -10089.7039480088 0.0008617732 after 3283 LBFGS steps Proposed step size: 0.0015451003 New energy: -10089.7039489048 LBFGS step = 0.001545100 Function value and RMS = -10089.7039489048 0.0004443615 after 3284 LBFGS steps Proposed step size: 0.0009563039 New energy: -10089.7039493807 LBFGS step = 0.000956304 Function value and RMS = -10089.7039493807 0.0003277406 after 3285 LBFGS steps Proposed step size: 0.0012877845 New energy: -10089.7039499879 LBFGS step = 0.001287784 Function value and RMS = -10089.7039499879 0.0004161522 after 3286 LBFGS steps Proposed step size: 0.0015078725 New energy: -10089.7039504405 LBFGS step = 0.001507873 Function value and RMS = -10089.7039504405 0.0006682774 after 3287 LBFGS steps Proposed step size: 0.0007552718 New energy: -10089.7039510533 LBFGS step = 0.000755272 Function value and RMS = -10089.7039510533 0.0004383122 after 3288 LBFGS steps Proposed step size: 0.0009121233 New energy: -10089.7039517183 LBFGS step = 0.000912123 Function value and RMS = -10089.7039517183 0.0003403902 after 3289 LBFGS steps Proposed step size: 0.0006963593 New energy: -10089.7039521271 LBFGS step = 0.000696359 Function value and RMS = -10089.7039521271 0.0004928404 after 3290 LBFGS steps Proposed step size: 0.0008266830 New energy: -10089.7039525621 LBFGS step = 0.000826683 Function value and RMS = -10089.7039525621 0.0004078840 after 3291 LBFGS steps Proposed step size: 0.0012918647 New energy: -10089.7039533034 LBFGS step = 0.001291865 Function value and RMS = -10089.7039533034 0.0003821736 after 3292 LBFGS steps Proposed step size: 0.0018724977 New energy: -10089.7039536471 LBFGS step = 0.001872498 Function value and RMS = -10089.7039536471 0.0007602130 after 3293 LBFGS steps Proposed step size: 0.0001558945 New energy: -10089.7039542105 LBFGS step = 0.000155894 Function value and RMS = -10089.7039542105 0.0003612387 after 3294 LBFGS steps Proposed step size: 0.0002956661 New energy: -10089.7039546287 LBFGS step = 0.000295666 Function value and RMS = -10089.7039546287 0.0003347322 after 3295 LBFGS steps Proposed step size: 0.0008342908 New energy: -10089.7039551772 LBFGS step = 0.000834291 Function value and RMS = -10089.7039551772 0.0004088118 after 3296 LBFGS steps Proposed step size: 0.0014390602 New energy: -10089.7039555749 LBFGS step = 0.001439060 Function value and RMS = -10089.7039555749 0.0007476408 after 3297 LBFGS steps Proposed step size: 0.0011025516 New energy: -10089.7039562054 LBFGS step = 0.001102552 Function value and RMS = -10089.7039562054 0.0003506505 after 3298 LBFGS steps Proposed step size: 0.0007114991 New energy: -10089.7039566506 LBFGS step = 0.000711499 Function value and RMS = -10089.7039566506 0.0002896529 after 3299 LBFGS steps Proposed step size: 0.0008986419 New energy: -10089.7039570762 LBFGS step = 0.000898642 Function value and RMS = -10089.7039570762 0.0004014164 after 3300 LBFGS steps Proposed step size: 0.0013803837 New energy: -10089.7039574636 LBFGS step = 0.001380384 Function value and RMS = -10089.7039574636 0.0007118534 after 3301 LBFGS steps Proposed step size: 0.0005244260 New energy: -10089.7039579628 LBFGS step = 0.000524426 Function value and RMS = -10089.7039579628 0.0003862324 after 3302 LBFGS steps Proposed step size: 0.0005885792 New energy: -10089.7039585048 LBFGS step = 0.000588579 Function value and RMS = -10089.7039585048 0.0003208842 after 3303 LBFGS steps Proposed step size: 0.0006827428 New energy: -10089.7039589183 LBFGS step = 0.000682743 Function value and RMS = -10089.7039589183 0.0003846693 after 3304 LBFGS steps Proposed step size: 0.0014977425 New energy: -10089.7039594213 LBFGS step = 0.001497743 Function value and RMS = -10089.7039594213 0.0007006415 after 3305 LBFGS steps Proposed step size: 0.0012748591 New energy: -10089.7039600192 LBFGS step = 0.001274859 Function value and RMS = -10089.7039600192 0.0003627138 after 3306 LBFGS steps Proposed step size: 0.0004762949 New energy: -10089.7039604131 LBFGS step = 0.000476295 Function value and RMS = -10089.7039604131 0.0002951104 after 3307 LBFGS steps Proposed step size: 0.0008292434 New energy: -10089.7039609179 LBFGS step = 0.000829243 Function value and RMS = -10089.7039609179 0.0004200080 after 3308 LBFGS steps Proposed step size: 0.0012814126 New energy: -10089.7039613742 LBFGS step = 0.001281413 Function value and RMS = -10089.7039613742 0.0006618741 after 3309 LBFGS steps Proposed step size: 0.0005613512 New energy: -10089.7039617850 LBFGS step = 0.000561351 Function value and RMS = -10089.7039617850 0.0004292225 after 3310 LBFGS steps Proposed step size: 0.0012971757 New energy: -10089.7039626073 LBFGS step = 0.001297176 Function value and RMS = -10089.7039626073 0.0003570731 after 3311 LBFGS steps Proposed step size: 0.0007847035 New energy: -10089.7039629137 LBFGS step = 0.000784703 Function value and RMS = -10089.7039629137 0.0004482474 after 3312 LBFGS steps Proposed step size: 0.0014983895 New energy: -10089.7039635703 LBFGS step = 0.001498390 Function value and RMS = -10089.7039635703 0.0004111440 after 3313 LBFGS steps Proposed step size: 0.0019938960 New energy: -10089.7039642856 LBFGS step = 0.001993896 Function value and RMS = -10089.7039642856 0.0007634777 after 3314 LBFGS steps Proposed step size: 0.0012363408 New energy: -10089.7039650138 LBFGS step = 0.001236341 Function value and RMS = -10089.7039650138 0.0003610801 after 3315 LBFGS steps Proposed step size: 0.0001608778 New energy: -10089.7039653799 LBFGS step = 0.000160878 Function value and RMS = -10089.7039653799 0.0003163082 after 3316 LBFGS steps Proposed step size: 0.0005490806 New energy: -10089.7039659722 LBFGS step = 0.000549081 Function value and RMS = -10089.7039659722 0.0004253498 after 3317 LBFGS steps Proposed step size: 0.0015321634 New energy: -10089.7039662115 LBFGS step = 0.001532163 Function value and RMS = -10089.7039662115 0.0008257832 after 3318 LBFGS steps Proposed step size: 0.0003258159 New energy: -10089.7039667694 LBFGS step = 0.000325816 Function value and RMS = -10089.7039667694 0.0003594478 after 3319 LBFGS steps Proposed step size: 0.0008727033 New energy: -10089.7039671717 LBFGS step = 0.000872703 Function value and RMS = -10089.7039671717 0.0002977050 after 3320 LBFGS steps Proposed step size: 0.0009720993 New energy: -10089.7039676178 LBFGS step = 0.000972099 Function value and RMS = -10089.7039676178 0.0003657096 after 3321 LBFGS steps Proposed step size: 0.0016853459 New energy: -10089.7039683359 LBFGS step = 0.001685346 Function value and RMS = -10089.7039683359 0.0004654103 after 3322 LBFGS steps Proposed step size: 0.0032852818 New energy: -10089.7039676020 LBFGS step = 0.003285282 Function value and RMS = -10089.7039676020 0.0015659051 after 3323 LBFGS steps Proposed step size: 0.0013873589 New energy: -10089.7039692020 LBFGS step = 0.001387359 Function value and RMS = -10089.7039692020 0.0002909704 after 3324 LBFGS steps Proposed step size: 0.0001778007 New energy: -10089.7039694097 LBFGS step = 0.000177801 Function value and RMS = -10089.7039694097 0.0002461154 after 3325 LBFGS steps Proposed step size: 0.0002145648 New energy: -10089.7039699489 LBFGS step = 0.000214565 Function value and RMS = -10089.7039699489 0.0003413889 after 3326 LBFGS steps Proposed step size: 0.0009361348 New energy: -10089.7039705142 LBFGS step = 0.000936135 Function value and RMS = -10089.7039705142 0.0004976330 after 3327 LBFGS steps Proposed step size: 0.0023893303 New energy: -10089.7039710609 LBFGS step = 0.002389330 Function value and RMS = -10089.7039710609 0.0006427683 after 3328 LBFGS steps Proposed step size: 0.0005686531 New energy: -10089.7039716495 LBFGS step = 0.000568653 Function value and RMS = -10089.7039716495 0.0002906624 after 3329 LBFGS steps Proposed step size: 0.0007153489 New energy: -10089.7039719811 LBFGS step = 0.000715349 Function value and RMS = -10089.7039719811 0.0003282335 after 3330 LBFGS steps Proposed step size: 0.0006929722 New energy: -10089.7039723136 LBFGS step = 0.000692972 Function value and RMS = -10089.7039723136 0.0003743414 after 3331 LBFGS steps Proposed step size: 0.0017108970 New energy: -10089.7039725538 LBFGS step = 0.001710897 Function value and RMS = -10089.7039725538 0.0010899076 after 3332 LBFGS steps Proposed step size: 0.0002320779 New energy: -10089.7039733641 LBFGS step = 0.000232078 Function value and RMS = -10089.7039733641 0.0003317808 after 3333 LBFGS steps Proposed step size: 0.0000415501 New energy: -10089.7039735336 LBFGS step = 0.000041550 Function value and RMS = -10089.7039735336 0.0002564855 after 3334 LBFGS steps Proposed step size: 0.0003829448 New energy: -10089.7039740318 LBFGS step = 0.000382945 Function value and RMS = -10089.7039740318 0.0003355781 after 3335 LBFGS steps Proposed step size: 0.0009156550 New energy: -10089.7039744668 LBFGS step = 0.000915655 Function value and RMS = -10089.7039744668 0.0003988784 after 3336 LBFGS steps Proposed step size: 0.0024081049 New energy: -10089.7039743811 LBFGS step = 0.002408105 Function value and RMS = -10089.7039743811 0.0011987826 after 3337 LBFGS steps Proposed step size: 0.0001643813 New energy: -10089.7039753627 LBFGS step = 0.000164381 Function value and RMS = -10089.7039753627 0.0002887956 after 3338 LBFGS steps Proposed step size: 0.0001510694 New energy: -10089.7039756207 LBFGS step = 0.000151069 Function value and RMS = -10089.7039756207 0.0002478163 after 3339 LBFGS steps Proposed step size: 0.0007092257 New energy: -10089.7039760528 LBFGS step = 0.000709226 Function value and RMS = -10089.7039760528 0.0003448713 after 3340 LBFGS steps Proposed step size: 0.0010539559 New energy: -10089.7039764598 LBFGS step = 0.001053956 Function value and RMS = -10089.7039764598 0.0005348884 after 3341 LBFGS steps Proposed step size: 0.0013668575 New energy: -10089.7039770121 LBFGS step = 0.001366857 Function value and RMS = -10089.7039770121 0.0003832661 after 3342 LBFGS steps Proposed step size: 0.0004126818 New energy: -10089.7039773911 LBFGS step = 0.000412682 Function value and RMS = -10089.7039773911 0.0002680248 after 3343 LBFGS steps Proposed step size: 0.0006197717 New energy: -10089.7039778465 LBFGS step = 0.000619772 Function value and RMS = -10089.7039778465 0.0004111623 after 3344 LBFGS steps Proposed step size: 0.0005334085 New energy: -10089.7039781222 LBFGS step = 0.000533409 Function value and RMS = -10089.7039781222 0.0004445258 after 3345 LBFGS steps Proposed step size: 0.0005889939 New energy: -10089.7039784482 LBFGS step = 0.000588994 Function value and RMS = -10089.7039784482 0.0003610640 after 3346 LBFGS steps Proposed step size: 0.0016036683 New energy: -10089.7039789846 LBFGS step = 0.001603668 Function value and RMS = -10089.7039789846 0.0005395172 after 3347 LBFGS steps Proposed step size: 0.0008851080 New energy: -10089.7039793348 LBFGS step = 0.000885108 Function value and RMS = -10089.7039793348 0.0004962503 after 3348 LBFGS steps Proposed step size: 0.0001625359 New energy: -10089.7039795024 LBFGS step = 0.000162536 Function value and RMS = -10089.7039795024 0.0002907094 after 3349 LBFGS steps Proposed step size: 0.0001430076 New energy: -10089.7039798377 LBFGS step = 0.000143008 Function value and RMS = -10089.7039798377 0.0002376583 after 3350 LBFGS steps Proposed step size: 0.0004779074 New energy: -10089.7039801897 LBFGS step = 0.000477907 Function value and RMS = -10089.7039801897 0.0003021715 after 3351 LBFGS steps Proposed step size: 0.0010335233 New energy: -10089.7039805623 LBFGS step = 0.001033523 Function value and RMS = -10089.7039805623 0.0006160472 after 3352 LBFGS steps Proposed step size: 0.0010087203 New energy: -10089.7039810009 LBFGS step = 0.001008720 Function value and RMS = -10089.7039810009 0.0002782603 after 3353 LBFGS steps Proposed step size: 0.0002246394 New energy: -10089.7039811611 LBFGS step = 0.000224639 Function value and RMS = -10089.7039811611 0.0002145664 after 3354 LBFGS steps Proposed step size: 0.0004145320 New energy: -10089.7039814815 LBFGS step = 0.000414532 Function value and RMS = -10089.7039814815 0.0003231514 after 3355 LBFGS steps Proposed step size: 0.0005851083 New energy: -10089.7039817069 LBFGS step = 0.000585108 Function value and RMS = -10089.7039817069 0.0004871434 after 3356 LBFGS steps Proposed step size: 0.0001721457 New energy: -10089.7039820021 LBFGS step = 0.000172146 Function value and RMS = -10089.7039820021 0.0003001392 after 3357 LBFGS steps Proposed step size: 0.0004933453 New energy: -10089.7039823374 LBFGS step = 0.000493345 Function value and RMS = -10089.7039823374 0.0002331664 after 3358 LBFGS steps Proposed step size: 0.0003231224 New energy: -10089.7039825190 LBFGS step = 0.000323122 Function value and RMS = -10089.7039825190 0.0002732277 after 3359 LBFGS steps Proposed step size: 0.0010567979 New energy: -10089.7039828496 LBFGS step = 0.001056798 Function value and RMS = -10089.7039828496 0.0003973471 after 3360 LBFGS steps Proposed step size: 0.0004566601 New energy: -10089.7039831541 LBFGS step = 0.000456660 Function value and RMS = -10089.7039831541 0.0003582028 after 3361 LBFGS steps Proposed step size: 0.0001254717 New energy: -10089.7039833674 LBFGS step = 0.000125472 Function value and RMS = -10089.7039833674 0.0002812925 after 3362 LBFGS steps Proposed step size: 0.0003145390 New energy: -10089.7039836673 LBFGS step = 0.000314539 Function value and RMS = -10089.7039836673 0.0002884311 after 3363 LBFGS steps Proposed step size: 0.0006075519 New energy: -10089.7039840035 LBFGS step = 0.000607552 Function value and RMS = -10089.7039840035 0.0004026455 after 3364 LBFGS steps Proposed step size: 0.0006130732 New energy: -10089.7039843099 LBFGS step = 0.000613073 Function value and RMS = -10089.7039843099 0.0003141324 after 3365 LBFGS steps Proposed step size: 0.0008809468 New energy: -10089.7039846554 LBFGS step = 0.000880947 Function value and RMS = -10089.7039846554 0.0003425816 after 3366 LBFGS steps Proposed step size: 0.0005075276 New energy: -10089.7039848948 LBFGS step = 0.000507528 Function value and RMS = -10089.7039848948 0.0003084548 after 3367 LBFGS steps Proposed step size: 0.0004330034 New energy: -10089.7039852161 LBFGS step = 0.000433003 Function value and RMS = -10089.7039852161 0.0003056234 after 3368 LBFGS steps Proposed step size: 0.0009630332 New energy: -10089.7039855579 LBFGS step = 0.000963033 Function value and RMS = -10089.7039855579 0.0005891750 after 3369 LBFGS steps Proposed step size: 0.0004426483 New energy: -10089.7039858578 LBFGS step = 0.000442648 Function value and RMS = -10089.7039858578 0.0002896748 after 3370 LBFGS steps Proposed step size: 0.0001152632 New energy: -10089.7039860459 LBFGS step = 0.000115263 Function value and RMS = -10089.7039860459 0.0002684530 after 3371 LBFGS steps Proposed step size: 0.0006523007 New energy: -10089.7039864929 LBFGS step = 0.000652301 Function value and RMS = -10089.7039864929 0.0003323089 after 3372 LBFGS steps Proposed step size: 0.0010620551 New energy: -10089.7039867407 LBFGS step = 0.001062055 Function value and RMS = -10089.7039867407 0.0006883509 after 3373 LBFGS steps Proposed step size: 0.0004267142 New energy: -10089.7039871123 LBFGS step = 0.000426714 Function value and RMS = -10089.7039871123 0.0003390586 after 3374 LBFGS steps Proposed step size: 0.0006610080 New energy: -10089.7039874317 LBFGS step = 0.000661008 Function value and RMS = -10089.7039874317 0.0002369071 after 3375 LBFGS steps Proposed step size: 0.0005084158 New energy: -10089.7039876282 LBFGS step = 0.000508416 Function value and RMS = -10089.7039876282 0.0002977945 after 3376 LBFGS steps Proposed step size: 0.0008767382 New energy: -10089.7039880222 LBFGS step = 0.000876738 Function value and RMS = -10089.7039880222 0.0003641806 after 3377 LBFGS steps Proposed step size: 0.0017088300 New energy: -10089.7039878555 LBFGS step = 0.001708830 Function value and RMS = -10089.7039878555 0.0010249061 after 3378 LBFGS steps Proposed step size: 0.0006400763 New energy: -10089.7039885120 LBFGS step = 0.000640076 Function value and RMS = -10089.7039885120 0.0002188804 after 3379 LBFGS steps Proposed step size: 0.0001027430 New energy: -10089.7039885987 LBFGS step = 0.000102743 Function value and RMS = -10089.7039885987 0.0001856734 after 3380 LBFGS steps Proposed step size: 0.0001513062 New energy: -10089.7039888864 LBFGS step = 0.000151306 Function value and RMS = -10089.7039888864 0.0002498992 after 3381 LBFGS steps Proposed step size: 0.0005182830 New energy: -10089.7039891928 LBFGS step = 0.000518283 Function value and RMS = -10089.7039891928 0.0003113062 after 3382 LBFGS steps Proposed step size: 0.0015982386 New energy: -10089.7039891900 LBFGS step = 0.001598239 Function value and RMS = -10089.7039891900 0.0007834862 after 3383 LBFGS steps Proposed step size: 0.0000537677 New energy: -10089.7039897218 LBFGS step = 0.000053768 Function value and RMS = -10089.7039897218 0.0002104887 after 3384 LBFGS steps Proposed step size: 0.0001443746 New energy: -10089.7039898932 LBFGS step = 0.000144375 Function value and RMS = -10089.7039898932 0.0001979107 after 3385 LBFGS steps Proposed step size: 0.0005048078 New energy: -10089.7039901605 LBFGS step = 0.000504808 Function value and RMS = -10089.7039901605 0.0002751721 after 3386 LBFGS steps Proposed step size: 0.0008260102 New energy: -10089.7039903207 LBFGS step = 0.000826010 Function value and RMS = -10089.7039903207 0.0005414799 after 3387 LBFGS steps Proposed step size: 0.0005985276 New energy: -10089.7039907165 LBFGS step = 0.000598528 Function value and RMS = -10089.7039907165 0.0002905091 after 3388 LBFGS steps Proposed step size: 0.0004245568 New energy: -10089.7039909279 LBFGS step = 0.000424557 Function value and RMS = -10089.7039909279 0.0002182624 after 3389 LBFGS steps Proposed step size: 0.0004409838 New energy: -10089.7039912613 LBFGS step = 0.000440984 Function value and RMS = -10089.7039912613 0.0002886917 after 3390 LBFGS steps Proposed step size: 0.0006832049 New energy: -10089.7039913768 LBFGS step = 0.000683205 Function value and RMS = -10089.7039913768 0.0004242962 after 3391 LBFGS steps Proposed step size: 0.0002982474 New energy: -10089.7039915724 LBFGS step = 0.000298247 Function value and RMS = -10089.7039915724 0.0002549920 after 3392 LBFGS steps Proposed step size: 0.0005535710 New energy: -10089.7039919393 LBFGS step = 0.000553571 Function value and RMS = -10089.7039919393 0.0002360703 after 3393 LBFGS steps Proposed step size: 0.0004799369 New energy: -10089.7039921330 LBFGS step = 0.000479937 Function value and RMS = -10089.7039921330 0.0002977309 after 3394 LBFGS steps Proposed step size: 0.0010640117 New energy: -10089.7039925056 LBFGS step = 0.001064012 Function value and RMS = -10089.7039925056 0.0003609098 after 3395 LBFGS steps Proposed step size: 0.0005041749 New energy: -10089.7039927198 LBFGS step = 0.000504175 Function value and RMS = -10089.7039927198 0.0002713300 after 3396 LBFGS steps Proposed step size: 0.0003496270 New energy: -10089.7039929517 LBFGS step = 0.000349627 Function value and RMS = -10089.7039929517 0.0002598800 after 3397 LBFGS steps Proposed step size: 0.0003996032 New energy: -10089.7039932059 LBFGS step = 0.000399603 Function value and RMS = -10089.7039932059 0.0003494670 after 3398 LBFGS steps Proposed step size: 0.0004647448 New energy: -10089.7039934611 LBFGS step = 0.000464745 Function value and RMS = -10089.7039934611 0.0002782432 after 3399 LBFGS steps Proposed step size: 0.0006896014 New energy: -10089.7039937573 LBFGS step = 0.000689601 Function value and RMS = -10089.7039937573 0.0002686244 after 3400 LBFGS steps Proposed step size: 0.0008424940 New energy: -10089.7039940134 LBFGS step = 0.000842494 Function value and RMS = -10089.7039940134 0.0003923155 after 3401 LBFGS steps Proposed step size: 0.0002944746 New energy: -10089.7039941857 LBFGS step = 0.000294475 Function value and RMS = -10089.7039941857 0.0002454396 after 3402 LBFGS steps Proposed step size: 0.0004161476 New energy: -10089.7039944818 LBFGS step = 0.000416148 Function value and RMS = -10089.7039944818 0.0002516328 after 3403 LBFGS steps Proposed step size: 0.0004554966 New energy: -10089.7039947370 LBFGS step = 0.000455497 Function value and RMS = -10089.7039947370 0.0003014177 after 3404 LBFGS steps Proposed step size: 0.0009349736 New energy: -10089.7039948739 LBFGS step = 0.000934974 Function value and RMS = -10089.7039948739 0.0005764197 after 3405 LBFGS steps Proposed step size: 0.0000891307 New energy: -10089.7039951095 LBFGS step = 0.000089131 Function value and RMS = -10089.7039951095 0.0002373032 after 3406 LBFGS steps Proposed step size: 0.0001310759 New energy: -10089.7039952939 LBFGS step = 0.000131076 Function value and RMS = -10089.7039952939 0.0002168283 after 3407 LBFGS steps Proposed step size: 0.0003659942 New energy: -10089.7039955035 LBFGS step = 0.000365994 Function value and RMS = -10089.7039955035 0.0002725856 after 3408 LBFGS steps Proposed step size: 0.0006995390 New energy: -10089.7039959282 LBFGS step = 0.000699539 Function value and RMS = -10089.7039959282 0.0003538135 after 3409 LBFGS steps Proposed step size: 0.0013995954 New energy: -10089.7039961563 LBFGS step = 0.001399595 Function value and RMS = -10089.7039961563 0.0004651267 after 3410 LBFGS steps Proposed step size: 0.0001203359 New energy: -10089.7039963715 LBFGS step = 0.000120336 Function value and RMS = -10089.7039963715 0.0002251985 after 3411 LBFGS steps Proposed step size: 0.0001243738 New energy: -10089.7039966686 LBFGS step = 0.000124374 Function value and RMS = -10089.7039966686 0.0002587246 after 3412 LBFGS steps Proposed step size: 0.0003994925 New energy: -10089.7039968371 LBFGS step = 0.000399493 Function value and RMS = -10089.7039968371 0.0003105529 after 3413 LBFGS steps Proposed step size: 0.0010812930 New energy: -10089.7039970243 LBFGS step = 0.001081293 Function value and RMS = -10089.7039970243 0.0007012857 after 3414 LBFGS steps Proposed step size: 0.0002593061 New energy: -10089.7039973317 LBFGS step = 0.000259306 Function value and RMS = -10089.7039973317 0.0002411329 after 3415 LBFGS steps Proposed step size: 0.0002641399 New energy: -10089.7039975561 LBFGS step = 0.000264140 Function value and RMS = -10089.7039975561 0.0002084306 after 3416 LBFGS steps Proposed step size: 0.0004772330 New energy: -10089.7039978802 LBFGS step = 0.000477233 Function value and RMS = -10089.7039978802 0.0002682539 after 3417 LBFGS steps Proposed step size: 0.0008153907 New energy: -10089.7039980944 LBFGS step = 0.000815391 Function value and RMS = -10089.7039980944 0.0004342586 after 3418 LBFGS steps Proposed step size: 0.0010556553 New energy: -10089.7039984018 LBFGS step = 0.001055655 Function value and RMS = -10089.7039984018 0.0003136007 after 3419 LBFGS steps Proposed step size: 0.0002237488 New energy: -10089.7039987026 LBFGS step = 0.000223749 Function value and RMS = -10089.7039987026 0.0002180594 after 3420 LBFGS steps Proposed step size: 0.0003403938 New energy: -10089.7039990053 LBFGS step = 0.000340394 Function value and RMS = -10089.7039990053 0.0003214996 after 3421 LBFGS steps Proposed step size: 0.0003906736 New energy: -10089.7039993033 LBFGS step = 0.000390674 Function value and RMS = -10089.7039993033 0.0003963629 after 3422 LBFGS steps Proposed step size: 0.0004102385 New energy: -10089.7039994085 LBFGS step = 0.000410239 Function value and RMS = -10089.7039994085 0.0003061864 after 3423 LBFGS steps Proposed step size: 0.0012678606 New energy: -10089.7039998025 LBFGS step = 0.001267861 Function value and RMS = -10089.7039998025 0.0004251395 after 3424 LBFGS steps Proposed step size: 0.0005080217 New energy: -10089.7040000902 LBFGS step = 0.000508022 Function value and RMS = -10089.7040000902 0.0003554520 after 3425 LBFGS steps Proposed step size: 0.0001365952 New energy: -10089.7040002169 LBFGS step = 0.000136595 Function value and RMS = -10089.7040002169 0.0003037310 after 3426 LBFGS steps Proposed step size: 0.0012016757 New energy: -10089.7040008074 LBFGS step = 0.001201676 Function value and RMS = -10089.7040008074 0.0005092336 after 3427 LBFGS steps Proposed step size: 0.0007016587 New energy: -10089.7040010551 LBFGS step = 0.000701659 Function value and RMS = -10089.7040010551 0.0005403395 after 3428 LBFGS steps Proposed step size: 0.0000903692 New energy: -10089.7040011203 LBFGS step = 0.000090369 Function value and RMS = -10089.7040011203 0.0002789058 after 3429 LBFGS steps Proposed step size: 0.0002327606 New energy: -10089.7040013894 LBFGS step = 0.000232761 Function value and RMS = -10089.7040013894 0.0001861508 after 3430 LBFGS steps Proposed step size: 0.0006009702 New energy: -10089.7040016856 LBFGS step = 0.000600970 Function value and RMS = -10089.7040016856 0.0002815951 after 3431 LBFGS steps Proposed step size: 0.0008101033 New energy: -10089.7040020637 LBFGS step = 0.000810103 Function value and RMS = -10089.7040020637 0.0003024106 after 3432 LBFGS steps Proposed step size: 0.0023382365 New energy: -10089.7040010905 LBFGS step = 0.002338237 Function value and RMS = -10089.7040010905 0.0015759696 after 3433 LBFGS steps Proposed step size: 0.0006919634 New energy: -10089.7040025778 LBFGS step = 0.000691963 Function value and RMS = -10089.7040025778 0.0002656022 after 3434 LBFGS steps Proposed step size: 0.0000144988 New energy: -10089.7040026942 LBFGS step = 0.000014499 Function value and RMS = -10089.7040026942 0.0001944323 after 3435 LBFGS steps Proposed step size: 0.0004570581 New energy: -10089.7040030798 LBFGS step = 0.000457058 Function value and RMS = -10089.7040030798 0.0002565267 after 3436 LBFGS steps Proposed step size: 0.0007057681 New energy: -10089.7040034793 LBFGS step = 0.000705768 Function value and RMS = -10089.7040034793 0.0003494318 after 3437 LBFGS steps Proposed step size: 0.0018125797 New energy: -10089.7040037280 LBFGS step = 0.001812580 Function value and RMS = -10089.7040037280 0.0005225996 after 3438 LBFGS steps Proposed step size: 0.0000740289 New energy: -10089.7040041136 LBFGS step = 0.000074029 Function value and RMS = -10089.7040041136 0.0002392820 after 3439 LBFGS steps Proposed step size: 0.0001111636 New energy: -10089.7040042579 LBFGS step = 0.000111164 Function value and RMS = -10089.7040042579 0.0002645122 after 3440 LBFGS steps Proposed step size: 0.0004666724 New energy: -10089.7040045988 LBFGS step = 0.000466672 Function value and RMS = -10089.7040045988 0.0003375793 after 3441 LBFGS steps Proposed step size: 0.0013116541 New energy: -10089.7040047599 LBFGS step = 0.001311654 Function value and RMS = -10089.7040047599 0.0008181180 after 3442 LBFGS steps Proposed step size: 0.0002513185 New energy: -10089.7040052135 LBFGS step = 0.000251318 Function value and RMS = -10089.7040052135 0.0002858063 after 3443 LBFGS steps Proposed step size: 0.0003395355 New energy: -10089.7040054398 LBFGS step = 0.000339535 Function value and RMS = -10089.7040054398 0.0002212654 after 3444 LBFGS steps Proposed step size: 0.0006224606 New energy: -10089.7040056596 LBFGS step = 0.000622461 Function value and RMS = -10089.7040056596 0.0002862494 after 3445 LBFGS steps Proposed step size: 0.0009615188 New energy: -10089.7040060638 LBFGS step = 0.000961519 Function value and RMS = -10089.7040060638 0.0003572921 after 3446 LBFGS steps Proposed step size: 0.0018239870 New energy: -10089.7040061429 LBFGS step = 0.001823987 Function value and RMS = -10089.7040061429 0.0008294670 after 3447 LBFGS steps Proposed step size: 0.0003629031 New energy: -10089.7040066589 LBFGS step = 0.000362903 Function value and RMS = -10089.7040066589 0.0002319556 after 3448 LBFGS steps Proposed step size: 0.0001094396 New energy: -10089.7040067650 LBFGS step = 0.000109440 Function value and RMS = -10089.7040067650 0.0002024808 after 3449 LBFGS steps Proposed step size: 0.0001824442 New energy: -10089.7040069383 LBFGS step = 0.000182444 Function value and RMS = -10089.7040069383 0.0002710102 after 3450 LBFGS steps Proposed step size: 0.0006351978 New energy: -10089.7040073266 LBFGS step = 0.000635198 Function value and RMS = -10089.7040073266 0.0003590984 after 3451 LBFGS steps Proposed step size: 0.0015173293 New energy: -10089.7040074207 LBFGS step = 0.001517329 Function value and RMS = -10089.7040074207 0.0005853865 after 3452 LBFGS steps Proposed step size: 0.0001191506 New energy: -10089.7040078146 LBFGS step = 0.000119151 Function value and RMS = -10089.7040078146 0.0002184334 after 3453 LBFGS steps Proposed step size: 0.0002776257 New energy: -10089.7040079171 LBFGS step = 0.000277626 Function value and RMS = -10089.7040079171 0.0002282481 after 3454 LBFGS steps Proposed step size: 0.0005085840 New energy: -10089.7040081955 LBFGS step = 0.000508584 Function value and RMS = -10089.7040081955 0.0003036886 after 3455 LBFGS steps Proposed step size: 0.0009248033 New energy: -10089.7040086007 LBFGS step = 0.000924803 Function value and RMS = -10089.7040086007 0.0003810168 after 3456 LBFGS steps Proposed step size: 0.0018904979 New energy: -10089.7040085373 LBFGS step = 0.001890498 Function value and RMS = -10089.7040085373 0.0008553549 after 3457 LBFGS steps Proposed step size: 0.0004992229 New energy: -10089.7040090952 LBFGS step = 0.000499223 Function value and RMS = -10089.7040090952 0.0002314727 after 3458 LBFGS steps Proposed step size: 0.0000838723 New energy: -10089.7040092247 LBFGS step = 0.000083872 Function value and RMS = -10089.7040092247 0.0001966289 after 3459 LBFGS steps Proposed step size: 0.0002382539 New energy: -10089.7040094594 LBFGS step = 0.000238254 Function value and RMS = -10089.7040094594 0.0002802320 after 3460 LBFGS steps Proposed step size: 0.0006249676 New energy: -10089.7040096829 LBFGS step = 0.000624968 Function value and RMS = -10089.7040096829 0.0003654197 after 3461 LBFGS steps Proposed step size: 0.0015636906 New energy: -10089.7040100051 LBFGS step = 0.001563691 Function value and RMS = -10089.7040100051 0.0004949459 after 3462 LBFGS steps Proposed step size: 0.0002244791 New energy: -10089.7040103003 LBFGS step = 0.000224479 Function value and RMS = -10089.7040103003 0.0002157424 after 3463 LBFGS steps Proposed step size: 0.0002897028 New energy: -10089.7040104680 LBFGS step = 0.000289703 Function value and RMS = -10089.7040104680 0.0002419632 after 3464 LBFGS steps Proposed step size: 0.0004091671 New energy: -10089.7040106133 LBFGS step = 0.000409167 Function value and RMS = -10089.7040106133 0.0002913565 after 3465 LBFGS steps Proposed step size: 0.0009185932 New energy: -10089.7040109001 LBFGS step = 0.000918593 Function value and RMS = -10089.7040109001 0.0006318488 after 3466 LBFGS steps Proposed step size: 0.0005660535 New energy: -10089.7040111655 LBFGS step = 0.000566053 Function value and RMS = -10089.7040111655 0.0002627570 after 3467 LBFGS steps Proposed step size: 0.0002247662 New energy: -10089.7040113760 LBFGS step = 0.000224766 Function value and RMS = -10089.7040113760 0.0002059180 after 3468 LBFGS steps Proposed step size: 0.0003349716 New energy: -10089.7040115967 LBFGS step = 0.000334972 Function value and RMS = -10089.7040115967 0.0002659114 after 3469 LBFGS steps Proposed step size: 0.0005946322 New energy: -10089.7040118715 LBFGS step = 0.000594632 Function value and RMS = -10089.7040118715 0.0003324778 after 3470 LBFGS steps Proposed step size: 0.0011058573 New energy: -10089.7040120773 LBFGS step = 0.001105857 Function value and RMS = -10089.7040120773 0.0003892167 after 3471 LBFGS steps Proposed step size: 0.0002596381 New energy: -10089.7040122850 LBFGS step = 0.000259638 Function value and RMS = -10089.7040122850 0.0002097826 after 3472 LBFGS steps Proposed step size: 0.0002777270 New energy: -10089.7040125336 LBFGS step = 0.000277727 Function value and RMS = -10089.7040125336 0.0002523454 after 3473 LBFGS steps Proposed step size: 0.0003411944 New energy: -10089.7040127087 LBFGS step = 0.000341194 Function value and RMS = -10089.7040127087 0.0002929411 after 3474 LBFGS steps Proposed step size: 0.0010286306 New energy: -10089.7040128941 LBFGS step = 0.001028631 Function value and RMS = -10089.7040128941 0.0005193822 after 3475 LBFGS steps Proposed step size: 0.0001934295 New energy: -10089.7040131940 LBFGS step = 0.000193429 Function value and RMS = -10089.7040131940 0.0002109368 after 3476 LBFGS steps Proposed step size: 0.0001445310 New energy: -10089.7040132992 LBFGS step = 0.000144531 Function value and RMS = -10089.7040132992 0.0002123957 after 3477 LBFGS steps Proposed step size: 0.0003329678 New energy: -10089.7040134845 LBFGS step = 0.000332968 Function value and RMS = -10089.7040134845 0.0002615846 after 3478 LBFGS steps Proposed step size: 0.0007756124 New energy: -10089.7040137826 LBFGS step = 0.000775612 Function value and RMS = -10089.7040137826 0.0004697190 after 3479 LBFGS steps Proposed step size: 0.0007533759 New energy: -10089.7040140610 LBFGS step = 0.000753376 Function value and RMS = -10089.7040140610 0.0002772045 after 3480 LBFGS steps Proposed step size: 0.0002829184 New energy: -10089.7040142333 LBFGS step = 0.000282918 Function value and RMS = -10089.7040142333 0.0002007095 after 3481 LBFGS steps Proposed step size: 0.0004221861 New energy: -10089.7040145146 LBFGS step = 0.000422186 Function value and RMS = -10089.7040145146 0.0002737410 after 3482 LBFGS steps Proposed step size: 0.0004017869 New energy: -10089.7040146729 LBFGS step = 0.000401787 Function value and RMS = -10089.7040146729 0.0003551551 after 3483 LBFGS steps Proposed step size: 0.0005342864 New energy: -10089.7040149355 LBFGS step = 0.000534286 Function value and RMS = -10089.7040149355 0.0002986493 after 3484 LBFGS steps Proposed step size: 0.0010521676 New energy: -10089.7040150650 LBFGS step = 0.001052168 Function value and RMS = -10089.7040150650 0.0006562389 after 3485 LBFGS steps Proposed step size: 0.0000915548 New energy: -10089.7040154831 LBFGS step = 0.000091555 Function value and RMS = -10089.7040154831 0.0002521332 after 3486 LBFGS steps Proposed step size: 0.0000388025 New energy: -10089.7040155288 LBFGS step = 0.000038802 Function value and RMS = -10089.7040155288 0.0002288872 after 3487 LBFGS steps Proposed step size: 0.0004100990 New energy: -10089.7040158836 LBFGS step = 0.000410099 Function value and RMS = -10089.7040158836 0.0002736227 after 3488 LBFGS steps Proposed step size: 0.0006501094 New energy: -10089.7040161276 LBFGS step = 0.000650109 Function value and RMS = -10089.7040161276 0.0004049499 after 3489 LBFGS steps Proposed step size: 0.0009026050 New energy: -10089.7040164005 LBFGS step = 0.000902605 Function value and RMS = -10089.7040164005 0.0002557119 after 3490 LBFGS steps Proposed step size: 0.0004408848 New energy: -10089.7040166799 LBFGS step = 0.000440885 Function value and RMS = -10089.7040166799 0.0002272494 after 3491 LBFGS steps Proposed step size: 0.0007103971 New energy: -10089.7040169146 LBFGS step = 0.000710397 Function value and RMS = -10089.7040169146 0.0003702070 after 3492 LBFGS steps Proposed step size: 0.0002788422 New energy: -10089.7040171884 LBFGS step = 0.000278842 Function value and RMS = -10089.7040171884 0.0003119938 after 3493 LBFGS steps Proposed step size: 0.0001978087 New energy: -10089.7040173262 LBFGS step = 0.000197809 Function value and RMS = -10089.7040173262 0.0002707310 after 3494 LBFGS steps Proposed step size: 0.0006476651 New energy: -10089.7040177612 LBFGS step = 0.000647665 Function value and RMS = -10089.7040177612 0.0003425841 after 3495 LBFGS steps Proposed step size: 0.0006293370 New energy: -10089.7040178217 LBFGS step = 0.000629337 Function value and RMS = -10089.7040178217 0.0004591856 after 3496 LBFGS steps Proposed step size: 0.0001136970 New energy: -10089.7040180694 LBFGS step = 0.000113697 Function value and RMS = -10089.7040180694 0.0002601809 after 3497 LBFGS steps Proposed step size: 0.0004401770 New energy: -10089.7040182315 LBFGS step = 0.000440177 Function value and RMS = -10089.7040182315 0.0002248811 after 3498 LBFGS steps Proposed step size: 0.0003640986 New energy: -10089.7040183805 LBFGS step = 0.000364099 Function value and RMS = -10089.7040183805 0.0002706711 after 3499 LBFGS steps Proposed step size: 0.0007529107 New energy: -10089.7040187791 LBFGS step = 0.000752911 Function value and RMS = -10089.7040187791 0.0003058882 after 3500 LBFGS steps Proposed step size: 0.0016699358 New energy: -10089.7040178571 LBFGS step = 0.001669936 Function value and RMS = -10089.7040178571 0.0015219896 after 3501 LBFGS steps Proposed step size: 0.0006252388 New energy: -10089.7040192233 LBFGS step = 0.000625239 Function value and RMS = -10089.7040192233 0.0002403618 after 3502 LBFGS steps Proposed step size: 0.0000166478 New energy: -10089.7040193165 LBFGS step = 0.000016648 Function value and RMS = -10089.7040193165 0.0001855427 after 3503 LBFGS steps Proposed step size: 0.0004449358 New energy: -10089.7040196275 LBFGS step = 0.000444936 Function value and RMS = -10089.7040196275 0.0002428869 after 3504 LBFGS steps Proposed step size: 0.0005781776 New energy: -10089.7040199330 LBFGS step = 0.000578178 Function value and RMS = -10089.7040199330 0.0003269499 after 3505 LBFGS steps Proposed step size: 0.0010398803 New energy: -10089.7040202329 LBFGS step = 0.001039880 Function value and RMS = -10089.7040202329 0.0002648686 after 3506 LBFGS steps Proposed step size: 0.0002783362 New energy: -10089.7040204536 LBFGS step = 0.000278336 Function value and RMS = -10089.7040204536 0.0002402797 after 3507 LBFGS steps Proposed step size: 0.0002810739 New energy: -10089.7040205561 LBFGS step = 0.000281074 Function value and RMS = -10089.7040205561 0.0002342716 after 3508 LBFGS steps Proposed step size: 0.0002507257 New energy: -10089.7040208727 LBFGS step = 0.000250726 Function value and RMS = -10089.7040208727 0.0002606667 after 3509 LBFGS steps Proposed step size: 0.0005915928 New energy: -10089.7040210627 LBFGS step = 0.000591593 Function value and RMS = -10089.7040210627 0.0003810269 after 3510 LBFGS steps Proposed step size: 0.0002573946 New energy: -10089.7040212499 LBFGS step = 0.000257395 Function value and RMS = -10089.7040212499 0.0002094681 after 3511 LBFGS steps Proposed step size: 0.0001959991 New energy: -10089.7040214064 LBFGS step = 0.000195999 Function value and RMS = -10089.7040214064 0.0002107829 after 3512 LBFGS steps Proposed step size: 0.0005646772 New energy: -10089.7040215982 LBFGS step = 0.000564677 Function value and RMS = -10089.7040215982 0.0003064730 after 3513 LBFGS steps Proposed step size: 0.0009911503 New energy: -10089.7040217705 LBFGS step = 0.000991150 Function value and RMS = -10089.7040217705 0.0005103502 after 3514 LBFGS steps Proposed step size: 0.0000217491 New energy: -10089.7040221198 LBFGS step = 0.000021749 Function value and RMS = -10089.7040221198 0.0002130939 after 3515 LBFGS steps Proposed step size: 0.0001811999 New energy: -10089.7040222185 LBFGS step = 0.000181200 Function value and RMS = -10089.7040222185 0.0001982600 after 3516 LBFGS steps Proposed step size: 0.0003417641 New energy: -10089.7040223395 LBFGS step = 0.000341764 Function value and RMS = -10089.7040223395 0.0002422556 after 3517 LBFGS steps Proposed step size: 0.0008202301 New energy: -10089.7040227465 LBFGS step = 0.000820230 Function value and RMS = -10089.7040227465 0.0003906287 after 3518 LBFGS steps Proposed step size: 0.0011897694 New energy: -10089.7040229496 LBFGS step = 0.001189769 Function value and RMS = -10089.7040229496 0.0003991419 after 3519 LBFGS steps Proposed step size: 0.0000767404 New energy: -10089.7040231647 LBFGS step = 0.000076740 Function value and RMS = -10089.7040231647 0.0001857748 after 3520 LBFGS steps Proposed step size: 0.0000805540 New energy: -10089.7040232355 LBFGS step = 0.000080554 Function value and RMS = -10089.7040232355 0.0002153167 after 3521 LBFGS steps Proposed step size: 0.0002874029 New energy: -10089.7040234897 LBFGS step = 0.000287403 Function value and RMS = -10089.7040234897 0.0002702638 after 3522 LBFGS steps Proposed step size: 0.0009172454 New energy: -10089.7040236117 LBFGS step = 0.000917245 Function value and RMS = -10089.7040236117 0.0006671520 after 3523 LBFGS steps Proposed step size: 0.0004399255 New energy: -10089.7040239712 LBFGS step = 0.000439925 Function value and RMS = -10089.7040239712 0.0002460556 after 3524 LBFGS steps Proposed step size: 0.0002954927 New energy: -10089.7040241193 LBFGS step = 0.000295493 Function value and RMS = -10089.7040241193 0.0001986616 after 3525 LBFGS steps Proposed step size: 0.0005240986 New energy: -10089.7040243139 LBFGS step = 0.000524099 Function value and RMS = -10089.7040243139 0.0002531859 after 3526 LBFGS steps Proposed step size: 0.0007062835 New energy: -10089.7040245822 LBFGS step = 0.000706284 Function value and RMS = -10089.7040245822 0.0003400288 after 3527 LBFGS steps Proposed step size: 0.0011958169 New energy: -10089.7040248225 LBFGS step = 0.001195817 Function value and RMS = -10089.7040248225 0.0003958739 after 3528 LBFGS steps Proposed step size: 0.0001436658 New energy: -10089.7040250739 LBFGS step = 0.000143666 Function value and RMS = -10089.7040250739 0.0002197542 after 3529 LBFGS steps Proposed step size: 0.0001232620 New energy: -10089.7040252667 LBFGS step = 0.000123262 Function value and RMS = -10089.7040252667 0.0002653341 after 3530 LBFGS steps Proposed step size: 0.0003641516 New energy: -10089.7040254464 LBFGS step = 0.000364152 Function value and RMS = -10089.7040254464 0.0003209883 after 3531 LBFGS steps Proposed step size: 0.0011700461 New energy: -10089.7040258041 LBFGS step = 0.001170046 Function value and RMS = -10089.7040258041 0.0004860551 after 3532 LBFGS steps Proposed step size: 0.0004844209 New energy: -10089.7040260509 LBFGS step = 0.000484421 Function value and RMS = -10089.7040260509 0.0002257901 after 3533 LBFGS steps Proposed step size: 0.0004179601 New energy: -10089.7040262688 LBFGS step = 0.000417960 Function value and RMS = -10089.7040262688 0.0002423127 after 3534 LBFGS steps Proposed step size: 0.0005596803 New energy: -10089.7040264765 LBFGS step = 0.000559680 Function value and RMS = -10089.7040264765 0.0003016701 after 3535 LBFGS steps Proposed step size: 0.0010289538 New energy: -10089.7040266637 LBFGS step = 0.001028954 Function value and RMS = -10089.7040266637 0.0005880607 after 3536 LBFGS steps Proposed step size: 0.0003108294 New energy: -10089.7040269077 LBFGS step = 0.000310829 Function value and RMS = -10089.7040269077 0.0002506421 after 3537 LBFGS steps Proposed step size: 0.0001388673 New energy: -10089.7040271228 LBFGS step = 0.000138867 Function value and RMS = -10089.7040271228 0.0002083402 after 3538 LBFGS steps Proposed step size: 0.0002740777 New energy: -10089.7040273324 LBFGS step = 0.000274078 Function value and RMS = -10089.7040273324 0.0002645223 after 3539 LBFGS steps Proposed step size: 0.0006902184 New energy: -10089.7040276052 LBFGS step = 0.000690218 Function value and RMS = -10089.7040276052 0.0003582447 after 3540 LBFGS steps Proposed step size: 0.0011699142 New energy: -10089.7040278139 LBFGS step = 0.001169914 Function value and RMS = -10089.7040278139 0.0004007129 after 3541 LBFGS steps Proposed step size: 0.0002129188 New energy: -10089.7040281137 LBFGS step = 0.000212919 Function value and RMS = -10089.7040281137 0.0002072316 after 3542 LBFGS steps Proposed step size: 0.0003018621 New energy: -10089.7040282851 LBFGS step = 0.000301862 Function value and RMS = -10089.7040282851 0.0002445422 after 3543 LBFGS steps Proposed step size: 0.0004123412 New energy: -10089.7040284844 LBFGS step = 0.000412341 Function value and RMS = -10089.7040284844 0.0002943919 after 3544 LBFGS steps Proposed step size: 0.0012083603 New energy: -10089.7040287787 LBFGS step = 0.001208360 Function value and RMS = -10089.7040287787 0.0006353331 after 3545 LBFGS steps Proposed step size: 0.0003347819 New energy: -10089.7040290283 LBFGS step = 0.000334782 Function value and RMS = -10089.7040290283 0.0002455338 after 3546 LBFGS steps Proposed step size: 0.0001424753 New energy: -10089.7040293403 LBFGS step = 0.000142475 Function value and RMS = -10089.7040293403 0.0002084042 after 3547 LBFGS steps Proposed step size: 0.0003603181 New energy: -10089.7040294027 LBFGS step = 0.000360318 Function value and RMS = -10089.7040294027 0.0002564297 after 3548 LBFGS steps Proposed step size: 0.0007866960 New energy: -10089.7040296867 LBFGS step = 0.000786696 Function value and RMS = -10089.7040296867 0.0004327862 after 3549 LBFGS steps Proposed step size: 0.0007221534 New energy: -10089.7040300202 LBFGS step = 0.000722153 Function value and RMS = -10089.7040300202 0.0002738080 after 3550 LBFGS steps Proposed step size: 0.0005373632 New energy: -10089.7040301887 LBFGS step = 0.000537363 Function value and RMS = -10089.7040301887 0.0002226334 after 3551 LBFGS steps Proposed step size: 0.0006442418 New energy: -10089.7040304225 LBFGS step = 0.000644242 Function value and RMS = -10089.7040304225 0.0003363762 after 3552 LBFGS steps Proposed step size: 0.0003581998 New energy: -10089.7040306516 LBFGS step = 0.000358200 Function value and RMS = -10089.7040306516 0.0002959061 after 3553 LBFGS steps Proposed step size: 0.0004441659 New energy: -10089.7040309310 LBFGS step = 0.000444166 Function value and RMS = -10089.7040309310 0.0002618109 after 3554 LBFGS steps Proposed step size: 0.0007820784 New energy: -10089.7040310968 LBFGS step = 0.000782078 Function value and RMS = -10089.7040310968 0.0004402744 after 3555 LBFGS steps Proposed step size: 0.0005058204 New energy: -10089.7040313771 LBFGS step = 0.000505820 Function value and RMS = -10089.7040313771 0.0002729053 after 3556 LBFGS steps Proposed step size: 0.0003142265 New energy: -10089.7040315364 LBFGS step = 0.000314227 Function value and RMS = -10089.7040315364 0.0002576818 after 3557 LBFGS steps Proposed step size: 0.0008143122 New energy: -10089.7040318539 LBFGS step = 0.000814312 Function value and RMS = -10089.7040318539 0.0003556364 after 3558 LBFGS steps Proposed step size: 0.0008641906 New energy: -10089.7040319946 LBFGS step = 0.000864191 Function value and RMS = -10089.7040319946 0.0005616799 after 3559 LBFGS steps Proposed step size: 0.0000419911 New energy: -10089.7040322823 LBFGS step = 0.000041991 Function value and RMS = -10089.7040322823 0.0002766040 after 3560 LBFGS steps Proposed step size: 0.0002961787 New energy: -10089.7040325133 LBFGS step = 0.000296179 Function value and RMS = -10089.7040325133 0.0002325977 after 3561 LBFGS steps Proposed step size: 0.0005187081 New energy: -10089.7040327536 LBFGS step = 0.000518708 Function value and RMS = -10089.7040327536 0.0002922594 after 3562 LBFGS steps Proposed step size: 0.0009548733 New energy: -10089.7040331513 LBFGS step = 0.000954873 Function value and RMS = -10089.7040331513 0.0003087450 after 3563 LBFGS steps Proposed step size: 0.0023637900 New energy: -10089.7040322954 LBFGS step = 0.002363790 Function value and RMS = -10089.7040322954 0.0015129437 after 3564 LBFGS steps Proposed step size: 0.0006666287 New energy: -10089.7040337231 LBFGS step = 0.000666629 Function value and RMS = -10089.7040337231 0.0002510224 after 3565 LBFGS steps Proposed step size: 0.0000438524 New energy: -10089.7040338134 LBFGS step = 0.000043852 Function value and RMS = -10089.7040338134 0.0001940757 after 3566 LBFGS steps Proposed step size: 0.0005923570 New energy: -10089.7040341459 LBFGS step = 0.000592357 Function value and RMS = -10089.7040341459 0.0002483297 after 3567 LBFGS steps Proposed step size: 0.0007905307 New energy: -10089.7040345892 LBFGS step = 0.000790531 Function value and RMS = -10089.7040345892 0.0003286656 after 3568 LBFGS steps Proposed step size: 0.0019162044 New energy: -10089.7040347662 LBFGS step = 0.001916204 Function value and RMS = -10089.7040347662 0.0005562416 after 3569 LBFGS steps Proposed step size: 0.0000822385 New energy: -10089.7040351108 LBFGS step = 0.000082239 Function value and RMS = -10089.7040351108 0.0002212172 after 3570 LBFGS steps Proposed step size: 0.0000429067 New energy: -10089.7040352933 LBFGS step = 0.000042907 Function value and RMS = -10089.7040352933 0.0002432942 after 3571 LBFGS steps Proposed step size: 0.0004434814 New energy: -10089.7040355448 LBFGS step = 0.000443481 Function value and RMS = -10089.7040355448 0.0003144550 after 3572 LBFGS steps Proposed step size: 0.0013215793 New energy: -10089.7040356677 LBFGS step = 0.001321579 Function value and RMS = -10089.7040356677 0.0008684707 after 3573 LBFGS steps Proposed step size: 0.0002923472 New energy: -10089.7040361017 LBFGS step = 0.000292347 Function value and RMS = -10089.7040361017 0.0002786714 after 3574 LBFGS steps Proposed step size: 0.0003706809 New energy: -10089.7040363578 LBFGS step = 0.000370681 Function value and RMS = -10089.7040363578 0.0002011194 after 3575 LBFGS steps Proposed step size: 0.0007056080 New energy: -10089.7040364854 LBFGS step = 0.000705608 Function value and RMS = -10089.7040364854 0.0002558491 after 3576 LBFGS steps Proposed step size: 0.0008750906 New energy: -10089.7040368617 LBFGS step = 0.000875091 Function value and RMS = -10089.7040368617 0.0003037845 after 3577 LBFGS steps Proposed step size: 0.0020558835 New energy: -10089.7040368067 LBFGS step = 0.002055883 Function value and RMS = -10089.7040368067 0.0009978495 after 3578 LBFGS steps Proposed step size: 0.0001639841 New energy: -10089.7040374838 LBFGS step = 0.000163984 Function value and RMS = -10089.7040374838 0.0002736779 after 3579 LBFGS steps Proposed step size: 0.0000997611 New energy: -10089.7040376430 LBFGS step = 0.000099761 Function value and RMS = -10089.7040376430 0.0002138190 after 3580 LBFGS steps Proposed step size: 0.0003230680 New energy: -10089.7040380100 LBFGS step = 0.000323068 Function value and RMS = -10089.7040380100 0.0002945620 after 3581 LBFGS steps Proposed step size: 0.0008498628 New energy: -10089.7040383676 LBFGS step = 0.000849863 Function value and RMS = -10089.7040383676 0.0003661887 after 3582 LBFGS steps Proposed step size: 0.0023736939 New energy: -10089.7040384011 LBFGS step = 0.002373694 Function value and RMS = -10089.7040384011 0.0007973306 after 3583 LBFGS steps Proposed step size: 0.0000550133 New energy: -10089.7040389795 LBFGS step = 0.000055013 Function value and RMS = -10089.7040389795 0.0002384193 after 3584 LBFGS steps Proposed step size: 0.0001919502 New energy: -10089.7040391807 LBFGS step = 0.000191950 Function value and RMS = -10089.7040391807 0.0002245710 after 3585 LBFGS steps Proposed step size: 0.0006252069 New energy: -10089.7040394628 LBFGS step = 0.000625207 Function value and RMS = -10089.7040394628 0.0002945092 after 3586 LBFGS steps Proposed step size: 0.0010178913 New energy: -10089.7040397627 LBFGS step = 0.001017891 Function value and RMS = -10089.7040397627 0.0005864082 after 3587 LBFGS steps Proposed step size: 0.0007538693 New energy: -10089.7040400784 LBFGS step = 0.000753869 Function value and RMS = -10089.7040400784 0.0002814638 after 3588 LBFGS steps Proposed step size: 0.0004511760 New energy: -10089.7040403932 LBFGS step = 0.000451176 Function value and RMS = -10089.7040403932 0.0002234112 after 3589 LBFGS steps Proposed step size: 0.0005328904 New energy: -10089.7040405525 LBFGS step = 0.000532890 Function value and RMS = -10089.7040405525 0.0002852353 after 3590 LBFGS steps Proposed step size: 0.0009878485 New energy: -10089.7040408636 LBFGS step = 0.000987849 Function value and RMS = -10089.7040408636 0.0004677528 after 3591 LBFGS steps Proposed step size: 0.0009408198 New energy: -10089.7040412705 LBFGS step = 0.000940820 Function value and RMS = -10089.7040412705 0.0003016461 after 3592 LBFGS steps Proposed step size: 0.0005784023 New energy: -10089.7040413842 LBFGS step = 0.000578402 Function value and RMS = -10089.7040413842 0.0002415445 after 3593 LBFGS steps Proposed step size: 0.0009634215 New energy: -10089.7040418033 LBFGS step = 0.000963421 Function value and RMS = -10089.7040418033 0.0004532833 after 3594 LBFGS steps Proposed step size: 0.0005709931 New energy: -10089.7040419569 LBFGS step = 0.000570993 Function value and RMS = -10089.7040419569 0.0003544898 after 3595 LBFGS steps Proposed step size: 0.0004120616 New energy: -10089.7040422279 LBFGS step = 0.000412062 Function value and RMS = -10089.7040422279 0.0002877796 after 3596 LBFGS steps Proposed step size: 0.0011165564 New energy: -10089.7040426210 LBFGS step = 0.001116556 Function value and RMS = -10089.7040426210 0.0003709588 after 3597 LBFGS steps Proposed step size: 0.0009016166 New energy: -10089.7040427858 LBFGS step = 0.000901617 Function value and RMS = -10089.7040427858 0.0005123463 after 3598 LBFGS steps Proposed step size: 0.0000247428 New energy: -10089.7040429292 LBFGS step = 0.000024743 Function value and RMS = -10089.7040429292 0.0002927305 after 3599 LBFGS steps Proposed step size: 0.0003468324 New energy: -10089.7040432394 LBFGS step = 0.000346832 Function value and RMS = -10089.7040432394 0.0002234315 after 3600 LBFGS steps Proposed step size: 0.0005373307 New energy: -10089.7040434545 LBFGS step = 0.000537331 Function value and RMS = -10089.7040434545 0.0002728083 after 3601 LBFGS steps Proposed step size: 0.0010345032 New energy: -10089.7040438922 LBFGS step = 0.001034503 Function value and RMS = -10089.7040438922 0.0003162487 after 3602 LBFGS steps Proposed step size: 0.0026997583 New energy: -10089.7040428910 LBFGS step = 0.002699758 Function value and RMS = -10089.7040428910 0.0015246751 after 3603 LBFGS steps Proposed step size: 0.0009126553 New energy: -10089.7040444147 LBFGS step = 0.000912655 Function value and RMS = -10089.7040444147 0.0002516368 after 3604 LBFGS steps Proposed step size: 0.0000238252 New energy: -10089.7040445749 LBFGS step = 0.000023825 Function value and RMS = -10089.7040445749 0.0002007903 after 3605 LBFGS steps Proposed step size: 0.0005861107 New energy: -10089.7040449437 LBFGS step = 0.000586111 Function value and RMS = -10089.7040449437 0.0002674313 after 3606 LBFGS steps Proposed step size: 0.0009957863 New energy: -10089.7040453078 LBFGS step = 0.000995786 Function value and RMS = -10089.7040453078 0.0004136061 after 3607 LBFGS steps Proposed step size: 0.0016805605 New energy: -10089.7040456757 LBFGS step = 0.001680561 Function value and RMS = -10089.7040456757 0.0003558108 after 3608 LBFGS steps Proposed step size: 0.0005938224 New energy: -10089.7040460240 LBFGS step = 0.000593822 Function value and RMS = -10089.7040460240 0.0002677178 after 3609 LBFGS steps Proposed step size: 0.0007538479 New energy: -10089.7040463416 LBFGS step = 0.000753848 Function value and RMS = -10089.7040463416 0.0003076618 after 3610 LBFGS steps Proposed step size: 0.0005196733 New energy: -10089.7040465837 LBFGS step = 0.000519673 Function value and RMS = -10089.7040465837 0.0003423280 after 3611 LBFGS steps Proposed step size: 0.0010045080 New energy: -10089.7040469674 LBFGS step = 0.001004508 Function value and RMS = -10089.7040469674 0.0002965205 after 3612 LBFGS steps Proposed step size: 0.0013598347 New energy: -10089.7040471127 LBFGS step = 0.001359835 Function value and RMS = -10089.7040471127 0.0006598810 after 3613 LBFGS steps Proposed step size: 0.0000849423 New energy: -10089.7040473716 LBFGS step = 0.000084942 Function value and RMS = -10089.7040473716 0.0002635008 after 3614 LBFGS steps Proposed step size: 0.0000934455 New energy: -10089.7040475383 LBFGS step = 0.000093445 Function value and RMS = -10089.7040475383 0.0002252850 after 3615 LBFGS steps Proposed step size: 0.0005717638 New energy: -10089.7040478857 LBFGS step = 0.000571764 Function value and RMS = -10089.7040478857 0.0002822607 after 3616 LBFGS steps Proposed step size: 0.0009420265 New energy: -10089.7040482014 LBFGS step = 0.000942027 Function value and RMS = -10089.7040482014 0.0003218134 after 3617 LBFGS steps Proposed step size: 0.0021350014 New energy: -10089.7040481400 LBFGS step = 0.002135001 Function value and RMS = -10089.7040481400 0.0008369736 after 3618 LBFGS steps Proposed step size: 0.0003405887 New energy: -10089.7040486420 LBFGS step = 0.000340589 Function value and RMS = -10089.7040486420 0.0002141381 after 3619 LBFGS steps Proposed step size: 0.0000147716 New energy: -10089.7040487435 LBFGS step = 0.000014772 Function value and RMS = -10089.7040487435 0.0001854486 after 3620 LBFGS steps Proposed step size: 0.0003720961 New energy: -10089.7040489977 LBFGS step = 0.000372096 Function value and RMS = -10089.7040489977 0.0002446690 after 3621 LBFGS steps Proposed step size: 0.0006607011 New energy: -10089.7040491942 LBFGS step = 0.000660701 Function value and RMS = -10089.7040491942 0.0004300113 after 3622 LBFGS steps Proposed step size: 0.0007899277 New energy: -10089.7040495006 LBFGS step = 0.000789928 Function value and RMS = -10089.7040495006 0.0002429581 after 3623 LBFGS steps Proposed step size: 0.0005784831 New energy: -10089.7040496897 LBFGS step = 0.000578483 Function value and RMS = -10089.7040496897 0.0001965162 after 3624 LBFGS steps Proposed step size: 0.0006726925 New energy: -10089.7040498992 LBFGS step = 0.000672693 Function value and RMS = -10089.7040498992 0.0003281200 after 3625 LBFGS steps Proposed step size: 0.0005963287 New energy: -10089.7040500334 LBFGS step = 0.000596329 Function value and RMS = -10089.7040500334 0.0003036188 after 3626 LBFGS steps Proposed step size: 0.0003083410 New energy: -10089.7040503165 LBFGS step = 0.000308341 Function value and RMS = -10089.7040503165 0.0002382997 after 3627 LBFGS steps Proposed step size: 0.0007325242 New energy: -10089.7040505754 LBFGS step = 0.000732524 Function value and RMS = -10089.7040505754 0.0004220468 after 3628 LBFGS steps Proposed step size: 0.0005301779 New energy: -10089.7040507579 LBFGS step = 0.000530178 Function value and RMS = -10089.7040507579 0.0003141748 after 3629 LBFGS steps Proposed step size: 0.0001751879 New energy: -10089.7040509125 LBFGS step = 0.000175188 Function value and RMS = -10089.7040509125 0.0002590826 after 3630 LBFGS steps Proposed step size: 0.0011341048 New energy: -10089.7040513400 LBFGS step = 0.001134105 Function value and RMS = -10089.7040513400 0.0003362623 after 3631 LBFGS steps Proposed step size: 0.0008877072 New energy: -10089.7040514182 LBFGS step = 0.000887707 Function value and RMS = -10089.7040514182 0.0005608184 after 3632 LBFGS steps Proposed step size: 0.0000677224 New energy: -10089.7040516306 LBFGS step = 0.000067722 Function value and RMS = -10089.7040516306 0.0002696711 after 3633 LBFGS steps Proposed step size: 0.0002207539 New energy: -10089.7040518578 LBFGS step = 0.000220754 Function value and RMS = -10089.7040518578 0.0001944457 after 3634 LBFGS steps Proposed step size: 0.0005597462 New energy: -10089.7040521652 LBFGS step = 0.000559746 Function value and RMS = -10089.7040521652 0.0002781961 after 3635 LBFGS steps Proposed step size: 0.0007998301 New energy: -10089.7040525991 LBFGS step = 0.000799830 Function value and RMS = -10089.7040525991 0.0002913114 after 3636 LBFGS steps Proposed step size: 0.0016041623 New energy: -10089.7040524948 LBFGS step = 0.001604162 Function value and RMS = -10089.7040524948 0.0009866533 after 3637 LBFGS steps Proposed step size: 0.0002982479 New energy: -10089.7040531607 LBFGS step = 0.000298248 Function value and RMS = -10089.7040531607 0.0002609802 after 3638 LBFGS steps Proposed step size: 0.0000480369 New energy: -10089.7040532501 LBFGS step = 0.000048037 Function value and RMS = -10089.7040532501 0.0001626591 after 3639 LBFGS steps Proposed step size: 0.0003436150 New energy: -10089.7040534941 LBFGS step = 0.000343615 Function value and RMS = -10089.7040534941 0.0002212796 after 3640 LBFGS steps Proposed step size: 0.0005871334 New energy: -10089.7040536730 LBFGS step = 0.000587133 Function value and RMS = -10089.7040536730 0.0002661191 after 3641 LBFGS steps Proposed step size: 0.0016499418 New energy: -10089.7040536497 LBFGS step = 0.001649942 Function value and RMS = -10089.7040536497 0.0009167813 after 3642 LBFGS steps Proposed step size: 0.0000423426 New energy: -10089.7040543081 LBFGS step = 0.000042343 Function value and RMS = -10089.7040543081 0.0002104034 after 3643 LBFGS steps Proposed step size: 0.0000598239 New energy: -10089.7040543938 LBFGS step = 0.000059824 Function value and RMS = -10089.7040543938 0.0001784546 after 3644 LBFGS steps Proposed step size: 0.0004725130 New energy: -10089.7040546238 LBFGS step = 0.000472513 Function value and RMS = -10089.7040546238 0.0002584385 after 3645 LBFGS steps Proposed step size: 0.0008885923 New energy: -10089.7040548464 LBFGS step = 0.000888592 Function value and RMS = -10089.7040548464 0.0005350550 after 3646 LBFGS steps Proposed step size: 0.0004239211 New energy: -10089.7040550904 LBFGS step = 0.000423921 Function value and RMS = -10089.7040550904 0.0002729167 after 3647 LBFGS steps Proposed step size: 0.0006257996 New energy: -10089.7040554211 LBFGS step = 0.000625800 Function value and RMS = -10089.7040554211 0.0002142657 after 3648 LBFGS steps Proposed step size: 0.0005089685 New energy: -10089.7040555952 LBFGS step = 0.000508968 Function value and RMS = -10089.7040555952 0.0002410866 after 3649 LBFGS steps Proposed step size: 0.0012195536 New energy: -10089.7040557684 LBFGS step = 0.001219554 Function value and RMS = -10089.7040557684 0.0005947535 after 3650 LBFGS steps Proposed step size: 0.0005653892 New energy: -10089.7040561149 LBFGS step = 0.000565389 Function value and RMS = -10089.7040561149 0.0002539435 after 3651 LBFGS steps Proposed step size: 0.0002083112 New energy: -10089.7040562993 LBFGS step = 0.000208311 Function value and RMS = -10089.7040562993 0.0002106680 after 3652 LBFGS steps Proposed step size: 0.0004615722 New energy: -10089.7040565796 LBFGS step = 0.000461572 Function value and RMS = -10089.7040565796 0.0002458386 after 3653 LBFGS steps Proposed step size: 0.0008659328 New energy: -10089.7040568339 LBFGS step = 0.000865933 Function value and RMS = -10089.7040568339 0.0004720544 after 3654 LBFGS steps Proposed step size: 0.0007721520 New energy: -10089.7040570788 LBFGS step = 0.000772152 Function value and RMS = -10089.7040570788 0.0002543805 after 3655 LBFGS steps Proposed step size: 0.0005782640 New energy: -10089.7040573172 LBFGS step = 0.000578264 Function value and RMS = -10089.7040573172 0.0002040767 after 3656 LBFGS steps Proposed step size: 0.0007075953 New energy: -10089.7040574560 LBFGS step = 0.000707595 Function value and RMS = -10089.7040574560 0.0003210668 after 3657 LBFGS steps Proposed step size: 0.0007208857 New energy: -10089.7040578015 LBFGS step = 0.000720886 Function value and RMS = -10089.7040578015 0.0003191955 after 3658 LBFGS steps Proposed step size: 0.0004814399 New energy: -10089.7040580399 LBFGS step = 0.000481440 Function value and RMS = -10089.7040580399 0.0002580609 after 3659 LBFGS steps Proposed step size: 0.0011587057 New energy: -10089.7040582448 LBFGS step = 0.001158706 Function value and RMS = -10089.7040582448 0.0005745345 after 3660 LBFGS steps Proposed step size: 0.0002629590 New energy: -10089.7040585745 LBFGS step = 0.000262959 Function value and RMS = -10089.7040585745 0.0002576693 after 3661 LBFGS steps Proposed step size: 0.0000496968 New energy: -10089.7040586546 LBFGS step = 0.000049697 Function value and RMS = -10089.7040586546 0.0002267143 after 3662 LBFGS steps Proposed step size: 0.0008988179 New energy: -10089.7040590383 LBFGS step = 0.000898818 Function value and RMS = -10089.7040590383 0.0002834261 after 3663 LBFGS steps Proposed step size: 0.0013103662 New energy: -10089.7040590616 LBFGS step = 0.001310366 Function value and RMS = -10089.7040590616 0.0007442984 after 3664 LBFGS steps Proposed step size: 0.0000126494 New energy: -10089.7040594462 LBFGS step = 0.000012649 Function value and RMS = -10089.7040594462 0.0002698693 after 3665 LBFGS steps Proposed step size: 0.0002967141 New energy: -10089.7040595766 LBFGS step = 0.000296714 Function value and RMS = -10089.7040595766 0.0001874174 after 3666 LBFGS steps Proposed step size: 0.0007762756 New energy: -10089.7040598458 LBFGS step = 0.000776276 Function value and RMS = -10089.7040598458 0.0002678734 after 3667 LBFGS steps Proposed step size: 0.0008604983 New energy: -10089.7040600982 LBFGS step = 0.000860498 Function value and RMS = -10089.7040600982 0.0003073159 after 3668 LBFGS steps Proposed step size: 0.0021442777 New energy: -10089.7040601168 LBFGS step = 0.002144278 Function value and RMS = -10089.7040601168 0.0010364031 after 3669 LBFGS steps Proposed step size: 0.0000407771 New energy: -10089.7040607305 LBFGS step = 0.000040777 Function value and RMS = -10089.7040607305 0.0002885775 after 3670 LBFGS steps Proposed step size: 0.0000227481 New energy: -10089.7040609792 LBFGS step = 0.000022748 Function value and RMS = -10089.7040609792 0.0001870137 after 3671 LBFGS steps Proposed step size: 0.0004440555 New energy: -10089.7040612455 LBFGS step = 0.000444056 Function value and RMS = -10089.7040612455 0.0002497782 after 3672 LBFGS steps Proposed step size: 0.0007687340 New energy: -10089.7040615352 LBFGS step = 0.000768734 Function value and RMS = -10089.7040615352 0.0002717273 after 3673 LBFGS steps Proposed step size: 0.0027353058 New energy: -10089.7040607110 LBFGS step = 0.002735306 Function value and RMS = -10089.7040607110 0.0014327482 after 3674 LBFGS steps Proposed step size: 0.0007750419 New energy: -10089.7040620307 LBFGS step = 0.000775042 Function value and RMS = -10089.7040620307 0.0002159042 after 3675 LBFGS steps Proposed step size: 0.0000772010 New energy: -10089.7040621107 LBFGS step = 0.000077201 Function value and RMS = -10089.7040621107 0.0001754519 after 3676 LBFGS steps Proposed step size: 0.0006379808 New energy: -10089.7040624069 LBFGS step = 0.000637981 Function value and RMS = -10089.7040624069 0.0002191361 after 3677 LBFGS steps Proposed step size: 0.0008409765 New energy: -10089.7040625587 LBFGS step = 0.000840976 Function value and RMS = -10089.7040625587 0.0003854188 after 3678 LBFGS steps Proposed step size: 0.0012106119 New energy: -10089.7040630355 LBFGS step = 0.001210612 Function value and RMS = -10089.7040630355 0.0002649661 after 3679 LBFGS steps Proposed step size: 0.0004270918 New energy: -10089.7040630830 LBFGS step = 0.000427092 Function value and RMS = -10089.7040630830 0.0002136506 after 3680 LBFGS steps Proposed step size: 0.0005491558 New energy: -10089.7040634127 LBFGS step = 0.000549156 Function value and RMS = -10089.7040634127 0.0002814698 after 3681 LBFGS steps Proposed step size: 0.0003626153 New energy: -10089.7040635636 LBFGS step = 0.000362615 Function value and RMS = -10089.7040635636 0.0002751016 after 3682 LBFGS steps Proposed step size: 0.0007010615 New energy: -10089.7040638356 LBFGS step = 0.000701061 Function value and RMS = -10089.7040638356 0.0002526006 after 3683 LBFGS steps Proposed step size: 0.0009989621 New energy: -10089.7040639892 LBFGS step = 0.000998962 Function value and RMS = -10089.7040639892 0.0005368244 after 3684 LBFGS steps Proposed step size: 0.0002442967 New energy: -10089.7040641895 LBFGS step = 0.000244297 Function value and RMS = -10089.7040641895 0.0002375967 after 3685 LBFGS steps Proposed step size: 0.0001884874 New energy: -10089.7040643636 LBFGS step = 0.000188487 Function value and RMS = -10089.7040643636 0.0002063761 after 3686 LBFGS steps Proposed step size: 0.0004841766 New energy: -10089.7040646262 LBFGS step = 0.000484177 Function value and RMS = -10089.7040646262 0.0002631250 after 3687 LBFGS steps Proposed step size: 0.0006465570 New energy: -10089.7040648665 LBFGS step = 0.000646557 Function value and RMS = -10089.7040648665 0.0003038182 after 3688 LBFGS steps Proposed step size: 0.0014982744 New energy: -10089.7040649280 LBFGS step = 0.001498274 Function value and RMS = -10089.7040649280 0.0005518228 after 3689 LBFGS steps Proposed step size: 0.0000267967 New energy: -10089.7040652800 LBFGS step = 0.000026797 Function value and RMS = -10089.7040652800 0.0002012910 after 3690 LBFGS steps Proposed step size: 0.0000488613 New energy: -10089.7040654598 LBFGS step = 0.000048861 Function value and RMS = -10089.7040654598 0.0002161223 after 3691 LBFGS steps Proposed step size: 0.0003724210 New energy: -10089.7040656209 LBFGS step = 0.000372421 Function value and RMS = -10089.7040656209 0.0002679385 after 3692 LBFGS steps Proposed step size: 0.0009812797 New energy: -10089.7040658444 LBFGS step = 0.000981280 Function value and RMS = -10089.7040658444 0.0005676212 after 3693 LBFGS steps Proposed step size: 0.0008387815 New energy: -10089.7040661573 LBFGS step = 0.000838781 Function value and RMS = -10089.7040661573 0.0002607498 after 3694 LBFGS steps Proposed step size: 0.0005425543 New energy: -10089.7040664181 LBFGS step = 0.000542554 Function value and RMS = -10089.7040664181 0.0002058000 after 3695 LBFGS steps Proposed step size: 0.0006922269 New energy: -10089.7040667366 LBFGS step = 0.000692227 Function value and RMS = -10089.7040667366 0.0002651848 after 3696 LBFGS steps Proposed step size: 0.0009479930 New energy: -10089.7040669220 LBFGS step = 0.000947993 Function value and RMS = -10089.7040669220 0.0004826422 after 3697 LBFGS steps Proposed step size: 0.0004746586 New energy: -10089.7040670551 LBFGS step = 0.000474659 Function value and RMS = -10089.7040670551 0.0002781065 after 3698 LBFGS steps Proposed step size: 0.0004222422 New energy: -10089.7040674165 LBFGS step = 0.000422242 Function value and RMS = -10089.7040674165 0.0002200073 after 3699 LBFGS steps Proposed step size: 0.0004513212 New energy: -10089.7040676745 LBFGS step = 0.000451321 Function value and RMS = -10089.7040676745 0.0002873962 after 3700 LBFGS steps Proposed step size: 0.0008603915 New energy: -10089.7040676633 LBFGS step = 0.000860392 Function value and RMS = -10089.7040676633 0.0004067486 after 3701 LBFGS steps Proposed step size: 0.0005423392 New energy: -10089.7040679790 LBFGS step = 0.000542339 Function value and RMS = -10089.7040679790 0.0002607934 after 3702 LBFGS steps Proposed step size: 0.0007222444 New energy: -10089.7040682081 LBFGS step = 0.000722244 Function value and RMS = -10089.7040682081 0.0002471836 after 3703 LBFGS steps Proposed step size: 0.0006459152 New energy: -10089.7040684838 LBFGS step = 0.000645915 Function value and RMS = -10089.7040684838 0.0003434773 after 3704 LBFGS steps Proposed step size: 0.0007129995 New energy: -10089.7040687520 LBFGS step = 0.000713000 Function value and RMS = -10089.7040687520 0.0002829107 after 3705 LBFGS steps Proposed step size: 0.0006691429 New energy: -10089.7040690156 LBFGS step = 0.000669143 Function value and RMS = -10089.7040690156 0.0002651811 after 3706 LBFGS steps Proposed step size: 0.0007434581 New energy: -10089.7040692465 LBFGS step = 0.000743458 Function value and RMS = -10089.7040692465 0.0004189580 after 3707 LBFGS steps Proposed step size: 0.0001167507 New energy: -10089.7040694207 LBFGS step = 0.000116751 Function value and RMS = -10089.7040694207 0.0002420802 after 3708 LBFGS steps Proposed step size: 0.0002533157 New energy: -10089.7040696722 LBFGS step = 0.000253316 Function value and RMS = -10089.7040696722 0.0002390036 after 3709 LBFGS steps Proposed step size: 0.0005967182 New energy: -10089.7040698882 LBFGS step = 0.000596718 Function value and RMS = -10089.7040698882 0.0002772036 after 3710 LBFGS steps Proposed step size: 0.0012077423 New energy: -10089.7040700233 LBFGS step = 0.001207742 Function value and RMS = -10089.7040700233 0.0005822681 after 3711 LBFGS steps Proposed step size: 0.0004918367 New energy: -10089.7040704070 LBFGS step = 0.000491837 Function value and RMS = -10089.7040704070 0.0002520679 after 3712 LBFGS steps Proposed step size: 0.0004060481 New energy: -10089.7040705429 LBFGS step = 0.000406048 Function value and RMS = -10089.7040705429 0.0002188454 after 3713 LBFGS steps Proposed step size: 0.0005642070 New energy: -10089.7040708167 LBFGS step = 0.000564207 Function value and RMS = -10089.7040708167 0.0002854638 after 3714 LBFGS steps Proposed step size: 0.0008436289 New energy: -10089.7040712740 LBFGS step = 0.000843629 Function value and RMS = -10089.7040712740 0.0003716889 after 3715 LBFGS steps Proposed step size: 0.0014413246 New energy: -10089.7040715832 LBFGS step = 0.001441325 Function value and RMS = -10089.7040715832 0.0004376027 after 3716 LBFGS steps Proposed step size: 0.0000200180 New energy: -10089.7040718654 LBFGS step = 0.000020018 Function value and RMS = -10089.7040718654 0.0002135090 after 3717 LBFGS steps Proposed step size: 0.0000899012 New energy: -10089.7040720256 LBFGS step = 0.000089901 Function value and RMS = -10089.7040720256 0.0002622438 after 3718 LBFGS steps Proposed step size: 0.0004674611 New energy: -10089.7040723171 LBFGS step = 0.000467461 Function value and RMS = -10089.7040723171 0.0003224072 after 3719 LBFGS steps Proposed step size: 0.0015504838 New energy: -10089.7040724447 LBFGS step = 0.001550484 Function value and RMS = -10089.7040724447 0.0007574826 after 3720 LBFGS steps Proposed step size: 0.0004834241 New energy: -10089.7040730054 LBFGS step = 0.000483424 Function value and RMS = -10089.7040730054 0.0002654028 after 3721 LBFGS steps Proposed step size: 0.0004768893 New energy: -10089.7040731767 LBFGS step = 0.000476889 Function value and RMS = -10089.7040731767 0.0002389911 after 3722 LBFGS steps Proposed step size: 0.0007949636 New energy: -10089.7040734449 LBFGS step = 0.000794964 Function value and RMS = -10089.7040734449 0.0003028789 after 3723 LBFGS steps Proposed step size: 0.0011576445 New energy: -10089.7040738277 LBFGS step = 0.001157644 Function value and RMS = -10089.7040738277 0.0003928433 after 3724 LBFGS steps Proposed step size: 0.0020973169 New energy: -10089.7040739562 LBFGS step = 0.002097317 Function value and RMS = -10089.7040739562 0.0006315506 after 3725 LBFGS steps Proposed step size: 0.0003612640 New energy: -10089.7040744238 LBFGS step = 0.000361264 Function value and RMS = -10089.7040744238 0.0002280839 after 3726 LBFGS steps Proposed step size: 0.0001353735 New energy: -10089.7040746436 LBFGS step = 0.000135374 Function value and RMS = -10089.7040746436 0.0002460985 after 3727 LBFGS steps Proposed step size: 0.0003191909 New energy: -10089.7040748727 LBFGS step = 0.000319191 Function value and RMS = -10089.7040748727 0.0003164572 after 3728 LBFGS steps Proposed step size: 0.0013602727 New energy: -10089.7040751753 LBFGS step = 0.001360273 Function value and RMS = -10089.7040751753 0.0007028994 after 3729 LBFGS steps Proposed step size: 0.0009113242 New energy: -10089.7040756075 LBFGS step = 0.000911324 Function value and RMS = -10089.7040756075 0.0002964488 after 3730 LBFGS steps Proposed step size: 0.0007604280 New energy: -10089.7040757909 LBFGS step = 0.000760428 Function value and RMS = -10089.7040757909 0.0002225846 after 3731 LBFGS steps Proposed step size: 0.0009586470 New energy: -10089.7040760592 LBFGS step = 0.000958647 Function value and RMS = -10089.7040760592 0.0002745553 after 3732 LBFGS steps Proposed step size: 0.0010807066 New energy: -10089.7040763004 LBFGS step = 0.001080707 Function value and RMS = -10089.7040763004 0.0003950581 after 3733 LBFGS steps Proposed step size: 0.0014142972 New energy: -10089.7040766673 LBFGS step = 0.001414297 Function value and RMS = -10089.7040766673 0.0003732465 after 3734 LBFGS steps Proposed step size: 0.0001543048 New energy: -10089.7040769113 LBFGS step = 0.000154305 Function value and RMS = -10089.7040769113 0.0002461381 after 3735 LBFGS steps Proposed step size: 0.0000910336 New energy: -10089.7040772373 LBFGS step = 0.000091034 Function value and RMS = -10089.7040772373 0.0002883249 after 3736 LBFGS steps Proposed step size: 0.0002801657 New energy: -10089.7040774738 LBFGS step = 0.000280166 Function value and RMS = -10089.7040774738 0.0003597420 after 3737 LBFGS steps Proposed step size: 0.0008535441 New energy: -10089.7040778277 LBFGS step = 0.000853544 Function value and RMS = -10089.7040778277 0.0003046618 after 3738 LBFGS steps Proposed step size: 0.0018843134 New energy: -10089.7040780690 LBFGS step = 0.001884313 Function value and RMS = -10089.7040780690 0.0006015255 after 3739 LBFGS steps Proposed step size: 0.0007131753 New energy: -10089.7040784284 LBFGS step = 0.000713175 Function value and RMS = -10089.7040784284 0.0002569445 after 3740 LBFGS steps Proposed step size: 0.0002561615 New energy: -10089.7040786203 LBFGS step = 0.000256161 Function value and RMS = -10089.7040786203 0.0002453943 after 3741 LBFGS steps Proposed step size: 0.0007039781 New energy: -10089.7040788671 LBFGS step = 0.000703978 Function value and RMS = -10089.7040788671 0.0003132258 after 3742 LBFGS steps Proposed step size: 0.0011117366 New energy: -10089.7040790301 LBFGS step = 0.001111737 Function value and RMS = -10089.7040790301 0.0007436640 after 3743 LBFGS steps Proposed step size: 0.0001256295 New energy: -10089.7040794669 LBFGS step = 0.000125629 Function value and RMS = -10089.7040794669 0.0003099900 after 3744 LBFGS steps Proposed step size: 0.0002817315 New energy: -10089.7040796448 LBFGS step = 0.000281731 Function value and RMS = -10089.7040796448 0.0002234020 after 3745 LBFGS steps Proposed step size: 0.0006066778 New energy: -10089.7040799363 LBFGS step = 0.000606678 Function value and RMS = -10089.7040799363 0.0002961962 after 3746 LBFGS steps Proposed step size: 0.0011315713 New energy: -10089.7040803730 LBFGS step = 0.001131571 Function value and RMS = -10089.7040803730 0.0003318321 after 3747 LBFGS steps Proposed step size: 0.0026002773 New energy: -10089.7040798264 LBFGS step = 0.002600277 Function value and RMS = -10089.7040798264 0.0013591119 after 3748 LBFGS steps Proposed step size: 0.0004374755 New energy: -10089.7040809635 LBFGS step = 0.000437475 Function value and RMS = -10089.7040809635 0.0002652075 after 3749 LBFGS steps Proposed step size: 0.0000781947 New energy: -10089.7040811377 LBFGS step = 0.000078195 Function value and RMS = -10089.7040811377 0.0002074267 after 3750 LBFGS steps Proposed step size: 0.0007276986 New energy: -10089.7040814804 LBFGS step = 0.000727699 Function value and RMS = -10089.7040814804 0.0002848937 after 3751 LBFGS steps Proposed step size: 0.0009804799 New energy: -10089.7040818641 LBFGS step = 0.000980480 Function value and RMS = -10089.7040818641 0.0003329739 after 3752 LBFGS steps Proposed step size: 0.0029098442 New energy: -10089.7040814776 LBFGS step = 0.002909844 Function value and RMS = -10089.7040814776 0.0011939826 after 3753 LBFGS steps Proposed step size: 0.0006876686 New energy: -10089.7040823661 LBFGS step = 0.000687669 Function value and RMS = -10089.7040823661 0.0002332247 after 3754 LBFGS steps Proposed step size: 0.0000255418 New energy: -10089.7040825980 LBFGS step = 0.000025542 Function value and RMS = -10089.7040825980 0.0002017210 after 3755 LBFGS steps Proposed step size: 0.0006112870 New energy: -10089.7040828941 LBFGS step = 0.000611287 Function value and RMS = -10089.7040828941 0.0002721407 after 3756 LBFGS steps Proposed step size: 0.0010056008 New energy: -10089.7040832182 LBFGS step = 0.001005601 Function value and RMS = -10089.7040832182 0.0004042161 after 3757 LBFGS steps Proposed step size: 0.0020658142 New energy: -10089.7040836457 LBFGS step = 0.002065814 Function value and RMS = -10089.7040836457 0.0004538202 after 3758 LBFGS steps Proposed step size: 0.0002805425 New energy: -10089.7040839279 LBFGS step = 0.000280542 Function value and RMS = -10089.7040839279 0.0002337589 after 3759 LBFGS steps Proposed step size: 0.0004074830 New energy: -10089.7040842036 LBFGS step = 0.000407483 Function value and RMS = -10089.7040842036 0.0002823595 after 3760 LBFGS steps Proposed step size: 0.0006349870 New energy: -10089.7040845258 LBFGS step = 0.000634987 Function value and RMS = -10089.7040845258 0.0003489669 after 3761 LBFGS steps Proposed step size: 0.0019545587 New energy: -10089.7040848378 LBFGS step = 0.001954559 Function value and RMS = -10089.7040848378 0.0006206998 after 3762 LBFGS steps Proposed step size: 0.0003470729 New energy: -10089.7040852169 LBFGS step = 0.000347073 Function value and RMS = -10089.7040852169 0.0002644216 after 3763 LBFGS steps Proposed step size: 0.0002540331 New energy: -10089.7040854832 LBFGS step = 0.000254033 Function value and RMS = -10089.7040854832 0.0002528706 after 3764 LBFGS steps Proposed step size: 0.0005990615 New energy: -10089.7040856462 LBFGS step = 0.000599061 Function value and RMS = -10089.7040856462 0.0003021649 after 3765 LBFGS steps Proposed step size: 0.0013767230 New energy: -10089.7040859852 LBFGS step = 0.001376723 Function value and RMS = -10089.7040859852 0.0005601799 after 3766 LBFGS steps Proposed step size: 0.0010199908 New energy: -10089.7040863344 LBFGS step = 0.001019991 Function value and RMS = -10089.7040863344 0.0003044764 after 3767 LBFGS steps Proposed step size: 0.0006444729 New energy: -10089.7040866185 LBFGS step = 0.000644473 Function value and RMS = -10089.7040866185 0.0002328330 after 3768 LBFGS steps Proposed step size: 0.0007554460 New energy: -10089.7040869277 LBFGS step = 0.000755446 Function value and RMS = -10089.7040869277 0.0003245447 after 3769 LBFGS steps Proposed step size: 0.0007809209 New energy: -10089.7040871484 LBFGS step = 0.000780921 Function value and RMS = -10089.7040871484 0.0003814239 after 3770 LBFGS steps Proposed step size: 0.0005258990 New energy: -10089.7040874623 LBFGS step = 0.000525899 Function value and RMS = -10089.7040874623 0.0002835544 after 3771 LBFGS steps Proposed step size: 0.0010937435 New energy: -10089.7040877882 LBFGS step = 0.001093744 Function value and RMS = -10089.7040877882 0.0003703103 after 3772 LBFGS steps Proposed step size: 0.0005522207 New energy: -10089.7040880397 LBFGS step = 0.000552221 Function value and RMS = -10089.7040880397 0.0003413060 after 3773 LBFGS steps Proposed step size: 0.0002596504 New energy: -10089.7040881794 LBFGS step = 0.000259650 Function value and RMS = -10089.7040881794 0.0002856776 after 3774 LBFGS steps Proposed step size: 0.0014331182 New energy: -10089.7040886329 LBFGS step = 0.001433118 Function value and RMS = -10089.7040886329 0.0004527185 after 3775 LBFGS steps Proposed step size: 0.0006407464 New energy: -10089.7040888295 LBFGS step = 0.000640746 Function value and RMS = -10089.7040888295 0.0003921406 after 3776 LBFGS steps Proposed step size: 0.0000552625 New energy: -10089.7040889822 LBFGS step = 0.000055262 Function value and RMS = -10089.7040889822 0.0002732610 after 3777 LBFGS steps Proposed step size: 0.0006850713 New energy: -10089.7040893734 LBFGS step = 0.000685071 Function value and RMS = -10089.7040893734 0.0002101595 after 3778 LBFGS steps Proposed step size: 0.0007086675 New energy: -10089.7040895578 LBFGS step = 0.000708667 Function value and RMS = -10089.7040895578 0.0002993558 after 3779 LBFGS steps Proposed step size: 0.0014490744 New energy: -10089.7040899433 LBFGS step = 0.001449074 Function value and RMS = -10089.7040899433 0.0003914106 after 3780 LBFGS steps Proposed step size: 0.0005568843 New energy: -10089.7040902413 LBFGS step = 0.000556884 Function value and RMS = -10089.7040902413 0.0002608766 after 3781 LBFGS steps Proposed step size: 0.0004399536 New energy: -10089.7040904872 LBFGS step = 0.000439954 Function value and RMS = -10089.7040904872 0.0002760257 after 3782 LBFGS steps Proposed step size: 0.0006178768 New energy: -10089.7040907573 LBFGS step = 0.000617877 Function value and RMS = -10089.7040907573 0.0003596272 after 3783 LBFGS steps Proposed step size: 0.0012160456 New energy: -10089.7040910693 LBFGS step = 0.001216046 Function value and RMS = -10089.7040910693 0.0005703729 after 3784 LBFGS steps Proposed step size: 0.0002302314 New energy: -10089.7040913887 LBFGS step = 0.000230231 Function value and RMS = -10089.7040913887 0.0002570293 after 3785 LBFGS steps Proposed step size: 0.0003738948 New energy: -10089.7040916188 LBFGS step = 0.000373895 Function value and RMS = -10089.7040916188 0.0002385206 after 3786 LBFGS steps Proposed step size: 0.0006023036 New energy: -10089.7040917696 LBFGS step = 0.000602304 Function value and RMS = -10089.7040917696 0.0002779678 after 3787 LBFGS steps Proposed step size: 0.0013346484 New energy: -10089.7040920397 LBFGS step = 0.001334648 Function value and RMS = -10089.7040920397 0.0007183269 after 3788 LBFGS steps Proposed step size: 0.0005305093 New energy: -10089.7040924551 LBFGS step = 0.000530509 Function value and RMS = -10089.7040924551 0.0002719327 after 3789 LBFGS steps Proposed step size: 0.0002772780 New energy: -10089.7040926227 LBFGS step = 0.000277278 Function value and RMS = -10089.7040926227 0.0002073874 after 3790 LBFGS steps Proposed step size: 0.0005028043 New energy: -10089.7040928649 LBFGS step = 0.000502804 Function value and RMS = -10089.7040928649 0.0002714364 after 3791 LBFGS steps Proposed step size: 0.0008644328 New energy: -10089.7040931834 LBFGS step = 0.000864433 Function value and RMS = -10089.7040931834 0.0003486648 after 3792 LBFGS steps Proposed step size: 0.0018574865 New energy: -10089.7040933473 LBFGS step = 0.001857486 Function value and RMS = -10089.7040933473 0.0006596167 after 3793 LBFGS steps Proposed step size: 0.0001440740 New energy: -10089.7040937170 LBFGS step = 0.000144074 Function value and RMS = -10089.7040937170 0.0002175252 after 3794 LBFGS steps Proposed step size: 0.0000161249 New energy: -10089.7040938986 LBFGS step = 0.000016125 Function value and RMS = -10089.7040938986 0.0002131113 after 3795 LBFGS steps Proposed step size: 0.0003528874 New energy: -10089.7040941948 LBFGS step = 0.000352887 Function value and RMS = -10089.7040941948 0.0002803321 after 3796 LBFGS steps Proposed step size: 0.0010203940 New energy: -10089.7040943597 LBFGS step = 0.001020394 Function value and RMS = -10089.7040943597 0.0006020911 after 3797 LBFGS steps Proposed step size: 0.0005785857 New energy: -10089.7040946558 LBFGS step = 0.000578586 Function value and RMS = -10089.7040946558 0.0002623336 after 3798 LBFGS steps Proposed step size: 0.0005560445 New energy: -10089.7040948607 LBFGS step = 0.000556045 Function value and RMS = -10089.7040948607 0.0002054915 after 3799 LBFGS steps Proposed step size: 0.0006489970 New energy: -10089.7040950656 LBFGS step = 0.000648997 Function value and RMS = -10089.7040950656 0.0002458101 after 3800 LBFGS steps Proposed step size: 0.0009099554 New energy: -10089.7040953636 LBFGS step = 0.000909955 Function value and RMS = -10089.7040953636 0.0003217717 after 3801 LBFGS steps Proposed step size: 0.0015345668 New energy: -10089.7040954446 LBFGS step = 0.001534567 Function value and RMS = -10089.7040954446 0.0005690544 after 3802 LBFGS steps Proposed step size: 0.0002499742 New energy: -10089.7040957678 LBFGS step = 0.000249974 Function value and RMS = -10089.7040957678 0.0002139242 after 3803 LBFGS steps Proposed step size: 0.0001482943 New energy: -10089.7040959597 LBFGS step = 0.000148294 Function value and RMS = -10089.7040959597 0.0002104474 after 3804 LBFGS steps Proposed step size: 0.0001915928 New energy: -10089.7040961003 LBFGS step = 0.000191593 Function value and RMS = -10089.7040961003 0.0002681210 after 3805 LBFGS steps Proposed step size: 0.0008449877 New energy: -10089.7040963927 LBFGS step = 0.000844988 Function value and RMS = -10089.7040963927 0.0004234729 after 3806 LBFGS steps Proposed step size: 0.0014200051 New energy: -10089.7040967178 LBFGS step = 0.001420005 Function value and RMS = -10089.7040967178 0.0003439461 after 3807 LBFGS steps Proposed step size: 0.0004878540 New energy: -10089.7040969515 LBFGS step = 0.000487854 Function value and RMS = -10089.7040969515 0.0002056354 after 3808 LBFGS steps Proposed step size: 0.0007767203 New energy: -10089.7040971126 LBFGS step = 0.000776720 Function value and RMS = -10089.7040971126 0.0002560174 after 3809 LBFGS steps Proposed step size: 0.0005172330 New energy: -10089.7040972933 LBFGS step = 0.000517233 Function value and RMS = -10089.7040972933 0.0003194184 after 3810 LBFGS steps Proposed step size: 0.0007844661 New energy: -10089.7040976239 LBFGS step = 0.000784466 Function value and RMS = -10089.7040976239 0.0002704335 after 3811 LBFGS steps Proposed step size: 0.0010969696 New energy: -10089.7040977832 LBFGS step = 0.001096970 Function value and RMS = -10089.7040977832 0.0007209443 after 3812 LBFGS steps Proposed step size: 0.0000353236 New energy: -10089.7040980775 LBFGS step = 0.000035324 Function value and RMS = -10089.7040980775 0.0002690422 after 3813 LBFGS steps Proposed step size: 0.0000747751 New energy: -10089.7040983485 LBFGS step = 0.000074775 Function value and RMS = -10089.7040983485 0.0002136365 after 3814 LBFGS steps Proposed step size: 0.0005319307 New energy: -10089.7040985255 LBFGS step = 0.000531931 Function value and RMS = -10089.7040985255 0.0002534906 after 3815 LBFGS steps Proposed step size: 0.0009213018 New energy: -10089.7040989073 LBFGS step = 0.000921302 Function value and RMS = -10089.7040989073 0.0003084083 after 3816 LBFGS steps Proposed step size: 0.0021397439 New energy: -10089.7040988402 LBFGS step = 0.002139744 Function value and RMS = -10089.7040988402 0.0007783915 after 3817 LBFGS steps Proposed step size: 0.0002866674 New energy: -10089.7040993692 LBFGS step = 0.000286667 Function value and RMS = -10089.7040993692 0.0002061158 after 3818 LBFGS steps Proposed step size: 0.0000184663 New energy: -10089.7040994754 LBFGS step = 0.000018466 Function value and RMS = -10089.7040994754 0.0001902923 after 3819 LBFGS steps Proposed step size: 0.0003344377 New energy: -10089.7040997725 LBFGS step = 0.000334438 Function value and RMS = -10089.7040997725 0.0002423561 after 3820 LBFGS steps Proposed step size: 0.0008310537 New energy: -10089.7040998945 LBFGS step = 0.000831054 Function value and RMS = -10089.7040998945 0.0005394879 after 3821 LBFGS steps Proposed step size: 0.0006391664 New energy: -10089.7041002503 LBFGS step = 0.000639166 Function value and RMS = -10089.7041002503 0.0002528901 after 3822 LBFGS steps Proposed step size: 0.0005798852 New energy: -10089.7041004114 LBFGS step = 0.000579885 Function value and RMS = -10089.7041004114 0.0001972875 after 3823 LBFGS steps Proposed step size: 0.0006999957 New energy: -10089.7041006163 LBFGS step = 0.000699996 Function value and RMS = -10089.7041006163 0.0002525231 after 3824 LBFGS steps Proposed step size: 0.0010596021 New energy: -10089.7041007858 LBFGS step = 0.001059602 Function value and RMS = -10089.7041007858 0.0005407296 after 3825 LBFGS steps Proposed step size: 0.0003488466 New energy: -10089.7041010717 LBFGS step = 0.000348847 Function value and RMS = -10089.7041010717 0.0002574420 after 3826 LBFGS steps Proposed step size: 0.0002629057 New energy: -10089.7041012291 LBFGS step = 0.000262906 Function value and RMS = -10089.7041012291 0.0002078398 after 3827 LBFGS steps Proposed step size: 0.0003500445 New energy: -10089.7041014740 LBFGS step = 0.000350044 Function value and RMS = -10089.7041014740 0.0002379409 after 3828 LBFGS steps Proposed step size: 0.0008277064 New energy: -10089.7041017376 LBFGS step = 0.000827706 Function value and RMS = -10089.7041017376 0.0003255691 after 3829 LBFGS steps Proposed step size: 0.0015972063 New energy: -10089.7041018596 LBFGS step = 0.001597206 Function value and RMS = -10089.7041018596 0.0005605099 after 3830 LBFGS steps Proposed step size: 0.0001220585 New energy: -10089.7041021716 LBFGS step = 0.000122058 Function value and RMS = -10089.7041021716 0.0001967012 after 3831 LBFGS steps Proposed step size: 0.0000961669 New energy: -10089.7041022582 LBFGS step = 0.000096167 Function value and RMS = -10089.7041022582 0.0001981575 after 3832 LBFGS steps Proposed step size: 0.0004146338 New energy: -10089.7041024901 LBFGS step = 0.000414634 Function value and RMS = -10089.7041024901 0.0002470136 after 3833 LBFGS steps Proposed step size: 0.0009782182 New energy: -10089.7041027471 LBFGS step = 0.000978218 Function value and RMS = -10089.7041027471 0.0004618910 after 3834 LBFGS steps Proposed step size: 0.0010903641 New energy: -10089.7041030163 LBFGS step = 0.001090364 Function value and RMS = -10089.7041030163 0.0002573554 after 3835 LBFGS steps Proposed step size: 0.0003029272 New energy: -10089.7041032314 LBFGS step = 0.000302927 Function value and RMS = -10089.7041032314 0.0001908845 after 3836 LBFGS steps Proposed step size: 0.0006337100 New energy: -10089.7041034680 LBFGS step = 0.000633710 Function value and RMS = -10089.7041034680 0.0003027972 after 3837 LBFGS steps Proposed step size: 0.0006289070 New energy: -10089.7041036142 LBFGS step = 0.000628907 Function value and RMS = -10089.7041036142 0.0003750329 after 3838 LBFGS steps Proposed step size: 0.0003171146 New energy: -10089.7041037511 LBFGS step = 0.000317115 Function value and RMS = -10089.7041037511 0.0002735113 after 3839 LBFGS steps Proposed step size: 0.0009650923 New energy: -10089.7041041804 LBFGS step = 0.000965092 Function value and RMS = -10089.7041041804 0.0002990217 after 3840 LBFGS steps Proposed step size: 0.0005619837 New energy: -10089.7041042233 LBFGS step = 0.000561984 Function value and RMS = -10089.7041042233 0.0003770350 after 3841 LBFGS steps Proposed step size: 0.0002049591 New energy: -10089.7041044282 LBFGS step = 0.000204959 Function value and RMS = -10089.7041044282 0.0002901205 after 3842 LBFGS steps Proposed step size: 0.0012490090 New energy: -10089.7041049171 LBFGS step = 0.001249009 Function value and RMS = -10089.7041049171 0.0002425226 after 3843 LBFGS steps Proposed step size: 0.0005552041 New energy: -10089.7041050196 LBFGS step = 0.000555204 Function value and RMS = -10089.7041050196 0.0003514911 after 3844 LBFGS steps Proposed step size: 0.0005578083 New energy: -10089.7041052869 LBFGS step = 0.000557808 Function value and RMS = -10089.7041052869 0.0002858483 after 3845 LBFGS steps Proposed step size: 0.0013444425 New energy: -10089.7041055541 LBFGS step = 0.001344443 Function value and RMS = -10089.7041055541 0.0005490627 after 3846 LBFGS steps Proposed step size: 0.0004522849 New energy: -10089.7041058717 LBFGS step = 0.000452285 Function value and RMS = -10089.7041058717 0.0002575081 after 3847 LBFGS steps Proposed step size: 0.0001021982 New energy: -10089.7041059928 LBFGS step = 0.000102198 Function value and RMS = -10089.7041059928 0.0002075971 after 3848 LBFGS steps Proposed step size: 0.0004765698 New energy: -10089.7041062843 LBFGS step = 0.000476570 Function value and RMS = -10089.7041062843 0.0003846166 after 3849 LBFGS steps Proposed step size: 0.0010341821 New energy: -10089.7041063718 LBFGS step = 0.001034182 Function value and RMS = -10089.7041063718 0.0004547919 after 3850 LBFGS steps Proposed step size: 0.0001681414 New energy: -10089.7041066363 LBFGS step = 0.000168141 Function value and RMS = -10089.7041066363 0.0002224071 after 3851 LBFGS steps Proposed step size: 0.0005581584 New energy: -10089.7041068692 LBFGS step = 0.000558158 Function value and RMS = -10089.7041068692 0.0001872586 after 3852 LBFGS steps Proposed step size: 0.0007564735 New energy: -10089.7041070564 LBFGS step = 0.000756473 Function value and RMS = -10089.7041070564 0.0002538759 after 3853 LBFGS steps Proposed step size: 0.0010348921 New energy: -10089.7041073097 LBFGS step = 0.001034892 Function value and RMS = -10089.7041073097 0.0003633346 after 3854 LBFGS steps Proposed step size: 0.0016913446 New energy: -10089.7041075416 LBFGS step = 0.001691345 Function value and RMS = -10089.7041075416 0.0004717092 after 3855 LBFGS steps Proposed step size: 0.0002961479 New energy: -10089.7041078378 LBFGS step = 0.000296148 Function value and RMS = -10089.7041078378 0.0001922525 after 3856 LBFGS steps Proposed step size: 0.0001476614 New energy: -10089.7041079570 LBFGS step = 0.000147661 Function value and RMS = -10089.7041079570 0.0002192684 after 3857 LBFGS steps Proposed step size: 0.0003158210 New energy: -10089.7041081404 LBFGS step = 0.000315821 Function value and RMS = -10089.7041081404 0.0002740666 after 3858 LBFGS steps Proposed step size: 0.0010780865 New energy: -10089.7041082755 LBFGS step = 0.001078086 Function value and RMS = -10089.7041082755 0.0007183710 after 3859 LBFGS steps Proposed step size: 0.0006073941 New energy: -10089.7041086350 LBFGS step = 0.000607394 Function value and RMS = -10089.7041086350 0.0002446265 after 3860 LBFGS steps Proposed step size: 0.0005274400 New energy: -10089.7041088641 LBFGS step = 0.000527440 Function value and RMS = -10089.7041088641 0.0001885933 after 3861 LBFGS steps Proposed step size: 0.0007609786 New energy: -10089.7041089805 LBFGS step = 0.000760979 Function value and RMS = -10089.7041089805 0.0002472098 after 3862 LBFGS steps Proposed step size: 0.0008072676 New energy: -10089.7041093400 LBFGS step = 0.000807268 Function value and RMS = -10089.7041093400 0.0003171475 after 3863 LBFGS steps Proposed step size: 0.0016088405 New energy: -10089.7041094871 LBFGS step = 0.001608841 Function value and RMS = -10089.7041094871 0.0005655596 after 3864 LBFGS steps Proposed step size: 0.0002673865 New energy: -10089.7041099183 LBFGS step = 0.000267386 Function value and RMS = -10089.7041099183 0.0002070012 after 3865 LBFGS steps Proposed step size: 0.0002021166 New energy: -10089.7041099006 LBFGS step = 0.000202117 Function value and RMS = -10089.7041099006 0.0002133912 after 3866 LBFGS steps Proposed step size: 0.0001955472 New energy: -10089.7041101931 LBFGS step = 0.000195547 Function value and RMS = -10089.7041101931 0.0002547493 after 3867 LBFGS steps Proposed step size: 0.0009702901 New energy: -10089.7041102778 LBFGS step = 0.000970290 Function value and RMS = -10089.7041102778 0.0006708424 after 3868 LBFGS steps Proposed step size: 0.0004595718 New energy: -10089.7041105777 LBFGS step = 0.000459572 Function value and RMS = -10089.7041105777 0.0002402731 after 3869 LBFGS steps Proposed step size: 0.0005475371 New energy: -10089.7041107267 LBFGS step = 0.000547537 Function value and RMS = -10089.7041107267 0.0001836866 after 3870 LBFGS steps Proposed step size: 0.0008190636 New energy: -10089.7041108832 LBFGS step = 0.000819064 Function value and RMS = -10089.7041108832 0.0002406373 after 3871 LBFGS steps Proposed step size: 0.0008362798 New energy: -10089.7041111756 LBFGS step = 0.000836280 Function value and RMS = -10089.7041111756 0.0002726792 after 3872 LBFGS steps Proposed step size: 0.0017971587 New energy: -10089.7041109260 LBFGS step = 0.001797159 Function value and RMS = -10089.7041109260 0.0010686812 after 3873 LBFGS steps Proposed step size: 0.0004482158 New energy: -10089.7041115779 LBFGS step = 0.000448216 Function value and RMS = -10089.7041115779 0.0002306645 after 3874 LBFGS steps Proposed step size: 0.0001978659 New energy: -10089.7041117400 LBFGS step = 0.000197866 Function value and RMS = -10089.7041117400 0.0001650872 after 3875 LBFGS steps Proposed step size: 0.0000828827 New energy: -10089.7041118536 LBFGS step = 0.000082883 Function value and RMS = -10089.7041118536 0.0002276352 after 3876 LBFGS steps Proposed step size: 0.0005720297 New energy: -10089.7041121209 LBFGS step = 0.000572030 Function value and RMS = -10089.7041121209 0.0002690362 after 3877 LBFGS steps Proposed step size: 0.0019134467 New energy: -10089.7041120818 LBFGS step = 0.001913447 Function value and RMS = -10089.7041120818 0.0008125640 after 3878 LBFGS steps Proposed step size: 0.0000729484 New energy: -10089.7041125307 LBFGS step = 0.000072948 Function value and RMS = -10089.7041125307 0.0001962819 after 3879 LBFGS steps Proposed step size: 0.0002053154 New energy: -10089.7041126192 LBFGS step = 0.000205315 Function value and RMS = -10089.7041126192 0.0001686906 after 3880 LBFGS steps Proposed step size: 0.0006181823 New energy: -10089.7041128762 LBFGS step = 0.000618182 Function value and RMS = -10089.7041128762 0.0002289346 after 3881 LBFGS steps Proposed step size: 0.0006746419 New energy: -10089.7041130820 LBFGS step = 0.000674642 Function value and RMS = -10089.7041130820 0.0003605568 after 3882 LBFGS steps Proposed step size: 0.0008769677 New energy: -10089.7041133195 LBFGS step = 0.000876968 Function value and RMS = -10089.7041133195 0.0002517281 after 3883 LBFGS steps Proposed step size: 0.0001048752 New energy: -10089.7041135328 LBFGS step = 0.000104875 Function value and RMS = -10089.7041135328 0.0001738448 after 3884 LBFGS steps Proposed step size: 0.0001527238 New energy: -10089.7041136678 LBFGS step = 0.000152724 Function value and RMS = -10089.7041136678 0.0002648211 after 3885 LBFGS steps Proposed step size: 0.0003909349 New energy: -10089.7041137684 LBFGS step = 0.000390935 Function value and RMS = -10089.7041137684 0.0003370676 after 3886 LBFGS steps Proposed step size: 0.0003638761 New energy: -10089.7041139593 LBFGS step = 0.000363876 Function value and RMS = -10089.7041139593 0.0002467493 after 3887 LBFGS steps Proposed step size: 0.0010780578 New energy: -10089.7041141680 LBFGS step = 0.001078058 Function value and RMS = -10089.7041141680 0.0002274438 after 3888 LBFGS steps Proposed step size: 0.0005545851 New energy: -10089.7041143132 LBFGS step = 0.000554585 Function value and RMS = -10089.7041143132 0.0003017842 after 3889 LBFGS steps Proposed step size: 0.0002312001 New energy: -10089.7041144203 LBFGS step = 0.000231200 Function value and RMS = -10089.7041144203 0.0002487627 after 3890 LBFGS steps Proposed step size: 0.0007619136 New energy: -10089.7041147416 LBFGS step = 0.000761914 Function value and RMS = -10089.7041147416 0.0002988752 after 3891 LBFGS steps Proposed step size: 0.0004077213 New energy: -10089.7041148646 LBFGS step = 0.000407721 Function value and RMS = -10089.7041148646 0.0004630564 after 3892 LBFGS steps Proposed step size: 0.0001159716 New energy: -10089.7041149186 LBFGS step = 0.000115972 Function value and RMS = -10089.7041149186 0.0002133746 after 3893 LBFGS steps Proposed step size: 0.0001032910 New energy: -10089.7041150769 LBFGS step = 0.000103291 Function value and RMS = -10089.7041150769 0.0001565479 after 3894 LBFGS steps Proposed step size: 0.0004766431 New energy: -10089.7041152362 LBFGS step = 0.000476643 Function value and RMS = -10089.7041152362 0.0002259821 after 3895 LBFGS steps Proposed step size: 0.0006493476 New energy: -10089.7041153861 LBFGS step = 0.000649348 Function value and RMS = -10089.7041153861 0.0002307219 after 3896 LBFGS steps Proposed step size: 0.0009630156 New energy: -10089.7041152976 LBFGS step = 0.000963016 Function value and RMS = -10089.7041152976 0.0009031836 after 3897 LBFGS steps Proposed step size: 0.0004308354 New energy: -10089.7041158257 LBFGS step = 0.000430835 Function value and RMS = -10089.7041158257 0.0002167158 after 3898 LBFGS steps Proposed step size: 0.0000650169 New energy: -10089.7041158825 LBFGS step = 0.000065017 Function value and RMS = -10089.7041158825 0.0001370550 after 3899 LBFGS steps Proposed step size: 0.0002803345 New energy: -10089.7041160734 LBFGS step = 0.000280335 Function value and RMS = -10089.7041160734 0.0001792707 after 3900 LBFGS steps Proposed step size: 0.0003994942 New energy: -10089.7041162495 LBFGS step = 0.000399494 Function value and RMS = -10089.7041162495 0.0002454201 after 3901 LBFGS steps Proposed step size: 0.0010053753 New energy: -10089.7041164106 LBFGS step = 0.001005375 Function value and RMS = -10089.7041164106 0.0003551014 after 3902 LBFGS steps Proposed step size: 0.0001867567 New energy: -10089.7041166173 LBFGS step = 0.000186757 Function value and RMS = -10089.7041166173 0.0001772539 after 3903 LBFGS steps Proposed step size: 0.0001932858 New energy: -10089.7041167412 LBFGS step = 0.000193286 Function value and RMS = -10089.7041167412 0.0001992773 after 3904 LBFGS steps Proposed step size: 0.0003871828 New energy: -10089.7041169731 LBFGS step = 0.000387183 Function value and RMS = -10089.7041169731 0.0002489391 after 3905 LBFGS steps Proposed step size: 0.0010900771 New energy: -10089.7041169880 LBFGS step = 0.001090077 Function value and RMS = -10089.7041169880 0.0004845929 after 3906 LBFGS steps Proposed step size: 0.0001791632 New energy: -10089.7041173084 LBFGS step = 0.000179163 Function value and RMS = -10089.7041173084 0.0001809039 after 3907 LBFGS steps Proposed step size: 0.0002300233 New energy: -10089.7041173670 LBFGS step = 0.000230023 Function value and RMS = -10089.7041173670 0.0001847758 after 3908 LBFGS steps Proposed step size: 0.0004512460 New energy: -10089.7041176120 LBFGS step = 0.000451246 Function value and RMS = -10089.7041176120 0.0002178680 after 3909 LBFGS steps Proposed step size: 0.0010250894 New energy: -10089.7041176325 LBFGS step = 0.001025089 Function value and RMS = -10089.7041176325 0.0006056687 after 3910 LBFGS steps Proposed step size: 0.0003816271 New energy: -10089.7041178793 LBFGS step = 0.000381627 Function value and RMS = -10089.7041178793 0.0002135271 after 3911 LBFGS steps Proposed step size: 0.0001685086 New energy: -10089.7041180357 LBFGS step = 0.000168509 Function value and RMS = -10089.7041180357 0.0001554844 after 3912 LBFGS steps Proposed step size: 0.0003349962 New energy: -10089.7041182220 LBFGS step = 0.000334996 Function value and RMS = -10089.7041182220 0.0001945843 after 3913 LBFGS steps Proposed step size: 0.0005510655 New energy: -10089.7041183440 LBFGS step = 0.000551065 Function value and RMS = -10089.7041183440 0.0002738559 after 3914 LBFGS steps Proposed step size: 0.0010323683 New energy: -10089.7041185712 LBFGS step = 0.001032368 Function value and RMS = -10089.7041185712 0.0003257320 after 3915 LBFGS steps Proposed step size: 0.0001079530 New energy: -10089.7041187035 LBFGS step = 0.000107953 Function value and RMS = -10089.7041187035 0.0001665478 after 3916 LBFGS steps Proposed step size: 0.0001200057 New energy: -10089.7041188162 LBFGS step = 0.000120006 Function value and RMS = -10089.7041188162 0.0001948706 after 3917 LBFGS steps Proposed step size: 0.0002976877 New energy: -10089.7041190034 LBFGS step = 0.000297688 Function value and RMS = -10089.7041190034 0.0002374859 after 3918 LBFGS steps Proposed step size: 0.0008895986 New energy: -10089.7041190993 LBFGS step = 0.000889599 Function value and RMS = -10089.7041190993 0.0004649272 after 3919 LBFGS steps Proposed step size: 0.0002339207 New energy: -10089.7041193014 LBFGS step = 0.000233921 Function value and RMS = -10089.7041193014 0.0001737193 after 3920 LBFGS steps Proposed step size: 0.0001905135 New energy: -10089.7041193256 LBFGS step = 0.000190514 Function value and RMS = -10089.7041193256 0.0001642903 after 3921 LBFGS steps Proposed step size: 0.0003634623 New energy: -10089.7041194569 LBFGS step = 0.000363462 Function value and RMS = -10089.7041194569 0.0002108252 after 3922 LBFGS steps Proposed step size: 0.0006776845 New energy: -10089.7041195817 LBFGS step = 0.000677685 Function value and RMS = -10089.7041195817 0.0003726246 after 3923 LBFGS steps Proposed step size: 0.0005260361 New energy: -10089.7041198052 LBFGS step = 0.000526036 Function value and RMS = -10089.7041198052 0.0002023962 after 3924 LBFGS steps Proposed step size: 0.0001775162 New energy: -10089.7041199123 LBFGS step = 0.000177516 Function value and RMS = -10089.7041199123 0.0001570844 after 3925 LBFGS steps Proposed step size: 0.0002963256 New energy: -10089.7041200912 LBFGS step = 0.000296326 Function value and RMS = -10089.7041200912 0.0002275595 after 3926 LBFGS steps Proposed step size: 0.0004429900 New energy: -10089.7041202318 LBFGS step = 0.000442990 Function value and RMS = -10089.7041202318 0.0003481512 after 3927 LBFGS steps Proposed step size: 0.0002908420 New energy: -10089.7041204469 LBFGS step = 0.000290842 Function value and RMS = -10089.7041204469 0.0002269457 after 3928 LBFGS steps Proposed step size: 0.0005802859 New energy: -10089.7041205158 LBFGS step = 0.000580286 Function value and RMS = -10089.7041205158 0.0001750978 after 3929 LBFGS steps Proposed step size: 0.0003704808 New energy: -10089.7041206490 LBFGS step = 0.000370481 Function value and RMS = -10089.7041206490 0.0002156680 after 3930 LBFGS steps Proposed step size: 0.0007646768 New energy: -10089.7041208297 LBFGS step = 0.000764677 Function value and RMS = -10089.7041208297 0.0002469683 after 3931 LBFGS steps Proposed step size: 0.0004207594 New energy: -10089.7041210346 LBFGS step = 0.000420759 Function value and RMS = -10089.7041210346 0.0002401159 after 3932 LBFGS steps Proposed step size: 0.0002250836 New energy: -10089.7041211016 LBFGS step = 0.000225084 Function value and RMS = -10089.7041211016 0.0001969948 after 3933 LBFGS steps Proposed step size: 0.0001822577 New energy: -10089.7041212600 LBFGS step = 0.000182258 Function value and RMS = -10089.7041212600 0.0002008581 after 3934 LBFGS steps Proposed step size: 0.0002224163 New energy: -10089.7041213503 LBFGS step = 0.000222416 Function value and RMS = -10089.7041213503 0.0001967407 after 3935 LBFGS steps Proposed step size: 0.0006902122 New energy: -10089.7041215729 LBFGS step = 0.000690212 Function value and RMS = -10089.7041215729 0.0002846768 after 3936 LBFGS steps Proposed step size: 0.0005217709 New energy: -10089.7041216455 LBFGS step = 0.000521771 Function value and RMS = -10089.7041216455 0.0002329012 after 3937 LBFGS steps Proposed step size: 0.0001669708 New energy: -10089.7041217554 LBFGS step = 0.000166971 Function value and RMS = -10089.7041217554 0.0001852949 after 3938 LBFGS steps Proposed step size: 0.0005087885 New energy: -10089.7041219706 LBFGS step = 0.000508789 Function value and RMS = -10089.7041219706 0.0002196429 after 3939 LBFGS steps Proposed step size: 0.0004364834 New energy: -10089.7041220888 LBFGS step = 0.000436483 Function value and RMS = -10089.7041220888 0.0003038155 after 3940 LBFGS steps Proposed step size: 0.0001336949 New energy: -10089.7041221280 LBFGS step = 0.000133695 Function value and RMS = -10089.7041221280 0.0001973159 after 3941 LBFGS steps Proposed step size: 0.0003297204 New energy: -10089.7041222947 LBFGS step = 0.000329720 Function value and RMS = -10089.7041222947 0.0001719028 after 3942 LBFGS steps Proposed step size: 0.0002867911 New energy: -10089.7041223915 LBFGS step = 0.000286791 Function value and RMS = -10089.7041223915 0.0002143929 after 3943 LBFGS steps Proposed step size: 0.0006818727 New energy: -10089.7041226188 LBFGS step = 0.000681873 Function value and RMS = -10089.7041226188 0.0002137398 after 3944 LBFGS steps Proposed step size: 0.0005638480 New energy: -10089.7041226542 LBFGS step = 0.000563848 Function value and RMS = -10089.7041226542 0.0003583209 after 3945 LBFGS steps Proposed step size: 0.0001441998 New energy: -10089.7041228022 LBFGS step = 0.000144200 Function value and RMS = -10089.7041228022 0.0001872705 after 3946 LBFGS steps Proposed step size: 0.0001812659 New energy: -10089.7041229419 LBFGS step = 0.000181266 Function value and RMS = -10089.7041229419 0.0001673376 after 3947 LBFGS steps Proposed step size: 0.0002909116 New energy: -10089.7041230630 LBFGS step = 0.000290912 Function value and RMS = -10089.7041230630 0.0002003899 after 3948 LBFGS steps Proposed step size: 0.0007684392 New energy: -10089.7041231375 LBFGS step = 0.000768439 Function value and RMS = -10089.7041231375 0.0004944833 after 3949 LBFGS steps Proposed step size: 0.0002096158 New energy: -10089.7041233294 LBFGS step = 0.000209616 Function value and RMS = -10089.7041233294 0.0001862119 after 3950 LBFGS steps Proposed step size: 0.0001722794 New energy: -10089.7041234057 LBFGS step = 0.000172279 Function value and RMS = -10089.7041234057 0.0001536032 after 3951 LBFGS steps Proposed step size: 0.0003404654 New energy: -10089.7041236032 LBFGS step = 0.000340465 Function value and RMS = -10089.7041236032 0.0001895873 after 3952 LBFGS steps Proposed step size: 0.0004695477 New energy: -10089.7041236684 LBFGS step = 0.000469548 Function value and RMS = -10089.7041236684 0.0002296055 after 3953 LBFGS steps Proposed step size: 0.0010075813 New energy: -10089.7041238574 LBFGS step = 0.001007581 Function value and RMS = -10089.7041238574 0.0004380024 after 3954 LBFGS steps Proposed step size: 0.0001321926 New energy: -10089.7041239394 LBFGS step = 0.000132193 Function value and RMS = -10089.7041239394 0.0001461998 after 3955 LBFGS steps Proposed step size: 0.0000254985 New energy: -10089.7041240148 LBFGS step = 0.000025498 Function value and RMS = -10089.7041240148 0.0001527038 after 3956 LBFGS steps Proposed step size: 0.0001993914 New energy: -10089.7041241294 LBFGS step = 0.000199391 Function value and RMS = -10089.7041241294 0.0001910104 after 3957 LBFGS steps Proposed step size: 0.0005822609 New energy: -10089.7041241834 LBFGS step = 0.000582261 Function value and RMS = -10089.7041241834 0.0004348918 after 3958 LBFGS steps Proposed step size: 0.0004217908 New energy: -10089.7041244982 LBFGS step = 0.000421791 Function value and RMS = -10089.7041244982 0.0001764574 after 3959 LBFGS steps Proposed step size: 0.0002861021 New energy: -10089.7041245308 LBFGS step = 0.000286102 Function value and RMS = -10089.7041245308 0.0001335336 after 3960 LBFGS steps Proposed step size: 0.0003790155 New energy: -10089.7041245634 LBFGS step = 0.000379015 Function value and RMS = -10089.7041245634 0.0001710796 after 3961 LBFGS steps Proposed step size: 0.0004676746 New energy: -10089.7041247068 LBFGS step = 0.000467675 Function value and RMS = -10089.7041247068 0.0002820338 after 3962 LBFGS steps Proposed step size: 0.0004120892 New energy: -10089.7041248381 LBFGS step = 0.000412089 Function value and RMS = -10089.7041248381 0.0001871149 after 3963 LBFGS steps Proposed step size: 0.0001762845 New energy: -10089.7041250523 LBFGS step = 0.000176284 Function value and RMS = -10089.7041250523 0.0001477557 after 3964 LBFGS steps Proposed step size: 0.0002480151 New energy: -10089.7041250095 LBFGS step = 0.000248015 Function value and RMS = -10089.7041250095 0.0003034485 after 3965 LBFGS steps Proposed step size: 0.0001008147 New energy: -10089.7041251818 LBFGS step = 0.000100815 Function value and RMS = -10089.7041251818 0.0001933419 after 3966 LBFGS steps Proposed step size: 0.0002215416 New energy: -10089.7041252963 LBFGS step = 0.000221542 Function value and RMS = -10089.7041252963 0.0001858294 after 3967 LBFGS steps Proposed step size: 0.0005515187 New energy: -10089.7041254584 LBFGS step = 0.000551519 Function value and RMS = -10089.7041254584 0.0002031352 after 3968 LBFGS steps Proposed step size: 0.0006113340 New energy: -10089.7041255180 LBFGS step = 0.000611334 Function value and RMS = -10089.7041255180 0.0003492171 after 3969 LBFGS steps Proposed step size: 0.0004222010 New energy: -10089.7041257154 LBFGS step = 0.000422201 Function value and RMS = -10089.7041257154 0.0001856822 after 3970 LBFGS steps Proposed step size: 0.0002727472 New energy: -10089.7041258328 LBFGS step = 0.000272747 Function value and RMS = -10089.7041258328 0.0001530955 after 3971 LBFGS steps Proposed step size: 0.0002200101 New energy: -10089.7041259399 LBFGS step = 0.000220010 Function value and RMS = -10089.7041259399 0.0001893287 after 3972 LBFGS steps Proposed step size: 0.0004124826 New energy: -10089.7041259967 LBFGS step = 0.000412483 Function value and RMS = -10089.7041259967 0.0003456196 after 3973 LBFGS steps Proposed step size: 0.0000889489 New energy: -10089.7041260768 LBFGS step = 0.000088949 Function value and RMS = -10089.7041260768 0.0001649865 after 3974 LBFGS steps Proposed step size: 0.0001662325 New energy: -10089.7041261587 LBFGS step = 0.000166232 Function value and RMS = -10089.7041261587 0.0001506969 after 3975 LBFGS steps Proposed step size: 0.0002733294 New energy: -10089.7041262994 LBFGS step = 0.000273329 Function value and RMS = -10089.7041262994 0.0001801842 after 3976 LBFGS steps Proposed step size: 0.0005190844 New energy: -10089.7041264940 LBFGS step = 0.000519084 Function value and RMS = -10089.7041264940 0.0002830893 after 3977 LBFGS steps Proposed step size: 0.0006700162 New energy: -10089.7041264661 LBFGS step = 0.000670016 Function value and RMS = -10089.7041264661 0.0002107173 after 3978 LBFGS steps Proposed step size: 0.0000662640 New energy: -10089.7041266058 LBFGS step = 0.000066264 Function value and RMS = -10089.7041266058 0.0001390931 after 3979 LBFGS steps Proposed step size: 0.0001608754 New energy: -10089.7041268144 LBFGS step = 0.000160875 Function value and RMS = -10089.7041268144 0.0001907302 after 3980 LBFGS steps Proposed step size: 0.0002839568 New energy: -10089.7041268367 LBFGS step = 0.000283957 Function value and RMS = -10089.7041268367 0.0002858631 after 3981 LBFGS steps Proposed step size: 0.0002899786 New energy: -10089.7041270323 LBFGS step = 0.000289979 Function value and RMS = -10089.7041270323 0.0002085938 after 3982 LBFGS steps Proposed step size: 0.0006646691 New energy: -10089.7041271720 LBFGS step = 0.000664669 Function value and RMS = -10089.7041271720 0.0001868931 after 3983 LBFGS steps Proposed step size: 0.0005183178 New energy: -10089.7041272968 LBFGS step = 0.000518318 Function value and RMS = -10089.7041272968 0.0003104880 after 3984 LBFGS steps Proposed step size: 0.0000973171 New energy: -10089.7041273918 LBFGS step = 0.000097317 Function value and RMS = -10089.7041273918 0.0001977570 after 3985 LBFGS steps Proposed step size: 0.0002737029 New energy: -10089.7041275371 LBFGS step = 0.000273703 Function value and RMS = -10089.7041275371 0.0001625785 after 3986 LBFGS steps Proposed step size: 0.0002799316 New energy: -10089.7041276060 LBFGS step = 0.000279932 Function value and RMS = -10089.7041276060 0.0001794776 after 3987 LBFGS steps Proposed step size: 0.0006287403 New energy: -10089.7041277066 LBFGS step = 0.000628740 Function value and RMS = -10089.7041277066 0.0003957125 after 3988 LBFGS steps Proposed step size: 0.0003165911 New energy: -10089.7041278472 LBFGS step = 0.000316591 Function value and RMS = -10089.7041278472 0.0001722212 after 3989 LBFGS steps Proposed step size: 0.0001557753 New energy: -10089.7041279515 LBFGS step = 0.000155775 Function value and RMS = -10089.7041279515 0.0001518170 after 3990 LBFGS steps Proposed step size: 0.0003032237 New energy: -10089.7041280968 LBFGS step = 0.000303224 Function value and RMS = -10089.7041280968 0.0001893633 after 3991 LBFGS steps Proposed step size: 0.0005183683 New energy: -10089.7041281248 LBFGS step = 0.000518368 Function value and RMS = -10089.7041281248 0.0004252544 after 3992 LBFGS steps Proposed step size: 0.0001828563 New energy: -10089.7041282849 LBFGS step = 0.000182856 Function value and RMS = -10089.7041282849 0.0001958977 after 3993 LBFGS steps Proposed step size: 0.0002406938 New energy: -10089.7041283390 LBFGS step = 0.000240694 Function value and RMS = -10089.7041283390 0.0001505400 after 3994 LBFGS steps Proposed step size: 0.0002911505 New energy: -10089.7041284665 LBFGS step = 0.000291150 Function value and RMS = -10089.7041284665 0.0001829703 after 3995 LBFGS steps Proposed step size: 0.0005038024 New energy: -10089.7041286789 LBFGS step = 0.000503802 Function value and RMS = -10089.7041286789 0.0002028054 after 3996 LBFGS steps Proposed step size: 0.0012520507 New energy: -10089.7041282775 LBFGS step = 0.001252051 Function value and RMS = -10089.7041282775 0.0009946460 after 3997 LBFGS steps Proposed step size: 0.0003563868 New energy: -10089.7041289471 LBFGS step = 0.000356387 Function value and RMS = -10089.7041289471 0.0001687555 after 3998 LBFGS steps Proposed step size: 0.0000083811 New energy: -10089.7041290095 LBFGS step = 0.000008381 Function value and RMS = -10089.7041290095 0.0001284651 after 3999 LBFGS steps Proposed step size: 0.0002686659 New energy: -10089.7041291064 LBFGS step = 0.000268666 Function value and RMS = -10089.7041291064 0.0001625635 after 4000 LBFGS steps Proposed step size: 0.0004114872 New energy: -10089.7041292647 LBFGS step = 0.000411487 Function value and RMS = -10089.7041292647 0.0002412605 after 4001 LBFGS steps Proposed step size: 0.0009004962 New energy: -10089.7041294519 LBFGS step = 0.000900496 Function value and RMS = -10089.7041294519 0.0002809674 after 4002 LBFGS steps Proposed step size: 0.0001668266 New energy: -10089.7041295264 LBFGS step = 0.000166827 Function value and RMS = -10089.7041295264 0.0001594475 after 4003 LBFGS steps Proposed step size: 0.0001858649 New energy: -10089.7041296307 LBFGS step = 0.000185865 Function value and RMS = -10089.7041296307 0.0001851981 after 4004 LBFGS steps Proposed step size: 0.0002930030 New energy: -10089.7041297723 LBFGS step = 0.000293003 Function value and RMS = -10089.7041297723 0.0002250242 after 4005 LBFGS steps Proposed step size: 0.0007223614 New energy: -10089.7041298915 LBFGS step = 0.000722361 Function value and RMS = -10089.7041298915 0.0003613312 after 4006 LBFGS steps Proposed step size: 0.0001563039 New energy: -10089.7041300153 LBFGS step = 0.000156304 Function value and RMS = -10089.7041300153 0.0001662627 after 4007 LBFGS steps Proposed step size: 0.0001394567 New energy: -10089.7041301392 LBFGS step = 0.000139457 Function value and RMS = -10089.7041301392 0.0001627158 after 4008 LBFGS steps Proposed step size: 0.0002578642 New energy: -10089.7041302295 LBFGS step = 0.000257864 Function value and RMS = -10089.7041302295 0.0001991616 after 4009 LBFGS steps Proposed step size: 0.0006468164 New energy: -10089.7041303786 LBFGS step = 0.000646816 Function value and RMS = -10089.7041303786 0.0003969001 after 4010 LBFGS steps Proposed step size: 0.0002767675 New energy: -10089.7041305583 LBFGS step = 0.000276768 Function value and RMS = -10089.7041305583 0.0001877758 after 4011 LBFGS steps Proposed step size: 0.0002280804 New energy: -10089.7041306132 LBFGS step = 0.000228080 Function value and RMS = -10089.7041306132 0.0001496652 after 4012 LBFGS steps Proposed step size: 0.0002592000 New energy: -10089.7041306710 LBFGS step = 0.000259200 Function value and RMS = -10089.7041306710 0.0001934597 after 4013 LBFGS steps Proposed step size: 0.0004551301 New energy: -10089.7041308125 LBFGS step = 0.000455130 Function value and RMS = -10089.7041308125 0.0003144074 after 4014 LBFGS steps Proposed step size: 0.0004023263 New energy: -10089.7041309979 LBFGS step = 0.000402326 Function value and RMS = -10089.7041309979 0.0001878674 after 4015 LBFGS steps Proposed step size: 0.0002113443 New energy: -10089.7041310472 LBFGS step = 0.000211344 Function value and RMS = -10089.7041310472 0.0001461083 after 4016 LBFGS steps Proposed step size: 0.0002906339 New energy: -10089.7041312186 LBFGS step = 0.000290634 Function value and RMS = -10089.7041312186 0.0002210587 after 4017 LBFGS steps Proposed step size: 0.0003325624 New energy: -10089.7041313481 LBFGS step = 0.000332562 Function value and RMS = -10089.7041313481 0.0002726339 after 4018 LBFGS steps Proposed step size: 0.0002566320 New energy: -10089.7041314384 LBFGS step = 0.000256632 Function value and RMS = -10089.7041314384 0.0001977546 after 4019 LBFGS steps Proposed step size: 0.0005342190 New energy: -10089.7041316256 LBFGS step = 0.000534219 Function value and RMS = -10089.7041316256 0.0001989318 after 4020 LBFGS steps Proposed step size: 0.0002246300 New energy: -10089.7041316871 LBFGS step = 0.000224630 Function value and RMS = -10089.7041316871 0.0002061460 after 4021 LBFGS steps Proposed step size: 0.0001731899 New energy: -10089.7041317374 LBFGS step = 0.000173190 Function value and RMS = -10089.7041317374 0.0001927937 after 4022 LBFGS steps Proposed step size: 0.0006841898 New energy: -10089.7041319208 LBFGS step = 0.000684190 Function value and RMS = -10089.7041319208 0.0004210992 after 4023 LBFGS steps Proposed step size: 0.0001424570 New energy: -10089.7041320279 LBFGS step = 0.000142457 Function value and RMS = -10089.7041320279 0.0001704406 after 4024 LBFGS steps Proposed step size: 0.0000107020 New energy: -10089.7041320521 LBFGS step = 0.000010702 Function value and RMS = -10089.7041320521 0.0001505041 after 4025 LBFGS steps Proposed step size: 0.0003475718 New energy: -10089.7041323213 LBFGS step = 0.000347572 Function value and RMS = -10089.7041323213 0.0002035104 after 4026 LBFGS steps Proposed step size: 0.0006576626 New energy: -10089.7041322794 LBFGS step = 0.000657663 Function value and RMS = -10089.7041322794 0.0004999821 after 4027 LBFGS steps Proposed step size: 0.0000584873 New energy: -10089.7041324051 LBFGS step = 0.000058487 Function value and RMS = -10089.7041324051 0.0001649622 after 4028 LBFGS steps Proposed step size: 0.0001200948 New energy: -10089.7041324172 LBFGS step = 0.000120095 Function value and RMS = -10089.7041324172 0.0001211445 after 4029 LBFGS steps Proposed step size: 0.0003366277 New energy: -10089.7041325951 LBFGS step = 0.000336628 Function value and RMS = -10089.7041325951 0.0001668226 after 4030 LBFGS steps Proposed step size: 0.0003722620 New energy: -10089.7041326836 LBFGS step = 0.000372262 Function value and RMS = -10089.7041326836 0.0001952328 after 4031 LBFGS steps Proposed step size: 0.0009455563 New energy: -10089.7041325634 LBFGS step = 0.000945556 Function value and RMS = -10089.7041325634 0.0006329825 after 4032 LBFGS steps Proposed step size: 0.0002288484 New energy: -10089.7041329555 LBFGS step = 0.000228848 Function value and RMS = -10089.7041329555 0.0001481976 after 4033 LBFGS steps Proposed step size: 0.0000429477 New energy: -10089.7041329024 LBFGS step = 0.000042948 Function value and RMS = -10089.7041329024 0.0001215890 after 4034 LBFGS steps Proposed step size: 0.0001545650 New energy: -10089.7041331129 LBFGS step = 0.000154565 Function value and RMS = -10089.7041331129 0.0001692647 after 4035 LBFGS steps Proposed step size: 0.0003592337 New energy: -10089.7041332070 LBFGS step = 0.000359234 Function value and RMS = -10089.7041332070 0.0002455530 after 4036 LBFGS steps Proposed step size: 0.0007470247 New energy: -10089.7041333476 LBFGS step = 0.000747025 Function value and RMS = -10089.7041333476 0.0002313623 after 4037 LBFGS steps Proposed step size: 0.0002335732 New energy: -10089.7041334892 LBFGS step = 0.000233573 Function value and RMS = -10089.7041334892 0.0001412760 after 4038 LBFGS steps Proposed step size: 0.0003552874 New energy: -10089.7041335395 LBFGS step = 0.000355287 Function value and RMS = -10089.7041335395 0.0001824261 after 4039 LBFGS steps Proposed step size: 0.0002789165 New energy: -10089.7041336335 LBFGS step = 0.000278917 Function value and RMS = -10089.7041336335 0.0002480626 after 4040 LBFGS steps Proposed step size: 0.0003504474 New energy: -10089.7041337304 LBFGS step = 0.000350447 Function value and RMS = -10089.7041337304 0.0001760291 after 4041 LBFGS steps Proposed step size: 0.0003686740 New energy: -10089.7041339185 LBFGS step = 0.000368674 Function value and RMS = -10089.7041339185 0.0002093078 after 4042 LBFGS steps Proposed step size: 0.0004116027 New energy: -10089.7041340731 LBFGS step = 0.000411603 Function value and RMS = -10089.7041340731 0.0002407748 after 4043 LBFGS steps Proposed step size: 0.0000445869 New energy: -10089.7041340657 LBFGS step = 0.000044587 Function value and RMS = -10089.7041340657 0.0001716034 after 4044 LBFGS steps Proposed step size: 0.0002427076 New energy: -10089.7041342556 LBFGS step = 0.000242708 Function value and RMS = -10089.7041342556 0.0001595774 after 4045 LBFGS steps Proposed step size: 0.0003765852 New energy: -10089.7041343553 LBFGS step = 0.000376585 Function value and RMS = -10089.7041343553 0.0002430848 after 4046 LBFGS steps Proposed step size: 0.0004125449 New energy: -10089.7041344848 LBFGS step = 0.000412545 Function value and RMS = -10089.7041344848 0.0001802759 after 4047 LBFGS steps Proposed step size: 0.0005038079 New energy: -10089.7041346096 LBFGS step = 0.000503808 Function value and RMS = -10089.7041346096 0.0001986394 after 4048 LBFGS steps Proposed step size: 0.0004070581 New energy: -10089.7041346999 LBFGS step = 0.000407058 Function value and RMS = -10089.7041346999 0.0002131183 after 4049 LBFGS steps Proposed step size: 0.0000262962 New energy: -10089.7041348778 LBFGS step = 0.000026296 Function value and RMS = -10089.7041348778 0.0001633633 after 4050 LBFGS steps Proposed step size: 0.0001125174 New energy: -10089.7041349700 LBFGS step = 0.000112517 Function value and RMS = -10089.7041349700 0.0001920734 after 4051 LBFGS steps Proposed step size: 0.0003029225 New energy: -10089.7041349914 LBFGS step = 0.000302923 Function value and RMS = -10089.7041349914 0.0002461667 after 4052 LBFGS steps Proposed step size: 0.0002556929 New energy: -10089.7041350650 LBFGS step = 0.000255693 Function value and RMS = -10089.7041350650 0.0001754584 after 4053 LBFGS steps Proposed step size: 0.0007021581 New energy: -10089.7041353108 LBFGS step = 0.000702158 Function value and RMS = -10089.7041353108 0.0001745378 after 4054 LBFGS steps Proposed step size: 0.0003708310 New energy: -10089.7041353630 LBFGS step = 0.000370831 Function value and RMS = -10089.7041353630 0.0002613956 after 4055 LBFGS steps Proposed step size: 0.0000895539 New energy: -10089.7041353732 LBFGS step = 0.000089554 Function value and RMS = -10089.7041353732 0.0001842685 after 4056 LBFGS steps Proposed step size: 0.0002897245 New energy: -10089.7041355465 LBFGS step = 0.000289725 Function value and RMS = -10089.7041355465 0.0001545083 after 4057 LBFGS steps Proposed step size: 0.0002236965 New energy: -10089.7041355968 LBFGS step = 0.000223697 Function value and RMS = -10089.7041355968 0.0001857386 after 4058 LBFGS steps Proposed step size: 0.0006524103 New energy: -10089.7041357923 LBFGS step = 0.000652410 Function value and RMS = -10089.7041357923 0.0001800170 after 4059 LBFGS steps Proposed step size: 0.0005048350 New energy: -10089.7041358752 LBFGS step = 0.000504835 Function value and RMS = -10089.7041358752 0.0003036420 after 4060 LBFGS steps Proposed step size: 0.0002938604 New energy: -10089.7041360810 LBFGS step = 0.000293860 Function value and RMS = -10089.7041360810 0.0001923516 after 4061 LBFGS steps Proposed step size: 0.0003495512 New energy: -10089.7041361434 LBFGS step = 0.000349551 Function value and RMS = -10089.7041361434 0.0001497782 after 4062 LBFGS steps Proposed step size: 0.0003314116 New energy: -10089.7041362971 LBFGS step = 0.000331412 Function value and RMS = -10089.7041362971 0.0001784692 after 4063 LBFGS steps Proposed step size: 0.0007229992 New energy: -10089.7041363679 LBFGS step = 0.000722999 Function value and RMS = -10089.7041363679 0.0002981883 after 4064 LBFGS steps Proposed step size: 0.0001643935 New energy: -10089.7041365486 LBFGS step = 0.000164394 Function value and RMS = -10089.7041365486 0.0001619883 after 4065 LBFGS steps Proposed step size: 0.0000745978 New energy: -10089.7041365402 LBFGS step = 0.000074598 Function value and RMS = -10089.7041365402 0.0001487903 after 4066 LBFGS steps Proposed step size: 0.0002344296 New energy: -10089.7041366678 LBFGS step = 0.000234430 Function value and RMS = -10089.7041366678 0.0001870586 after 4067 LBFGS steps Proposed step size: 0.0004763777 New energy: -10089.7041367693 LBFGS step = 0.000476378 Function value and RMS = -10089.7041367693 0.0003130078 after 4068 LBFGS steps Proposed step size: 0.0001658522 New energy: -10089.7041369267 LBFGS step = 0.000165852 Function value and RMS = -10089.7041369267 0.0001578457 after 4069 LBFGS steps Proposed step size: 0.0002706907 New energy: -10089.7041368829 LBFGS step = 0.000270691 Function value and RMS = -10089.7041368829 0.0001400332 after 4070 LBFGS steps Proposed step size: 0.0002556008 New energy: -10089.7041370831 LBFGS step = 0.000255601 Function value and RMS = -10089.7041370831 0.0001691693 after 4071 LBFGS steps Proposed step size: 0.0006860172 New energy: -10089.7041370822 LBFGS step = 0.000686017 Function value and RMS = -10089.7041370822 0.0004233242 after 4072 LBFGS steps Proposed step size: 0.0002269047 New energy: -10089.7041373095 LBFGS step = 0.000226905 Function value and RMS = -10089.7041373095 0.0001701673 after 4073 LBFGS steps Proposed step size: 0.0000888678 New energy: -10089.7041373644 LBFGS step = 0.000088868 Function value and RMS = -10089.7041373644 0.0001411568 after 4074 LBFGS steps Proposed step size: 0.0002344670 New energy: -10089.7041375134 LBFGS step = 0.000234467 Function value and RMS = -10089.7041375134 0.0001755317 after 4075 LBFGS steps Proposed step size: 0.0004614574 New energy: -10089.7041375954 LBFGS step = 0.000461457 Function value and RMS = -10089.7041375954 0.0002577840 after 4076 LBFGS steps Proposed step size: 0.0007107492 New energy: -10089.7041376950 LBFGS step = 0.000710749 Function value and RMS = -10089.7041376950 0.0002244257 after 4077 LBFGS steps Proposed step size: 0.0001514817 New energy: -10089.7041377621 LBFGS step = 0.000151482 Function value and RMS = -10089.7041377621 0.0001385001 after 4078 LBFGS steps Proposed step size: 0.0001875251 New energy: -10089.7041378776 LBFGS step = 0.000187525 Function value and RMS = -10089.7041378776 0.0001689542 after 4079 LBFGS steps Proposed step size: 0.0002284485 New energy: -10089.7041380359 LBFGS step = 0.000228448 Function value and RMS = -10089.7041380359 0.0002179898 after 4080 LBFGS steps Proposed step size: 0.0004823387 New energy: -10089.7041381756 LBFGS step = 0.000482339 Function value and RMS = -10089.7041381756 0.0001959698 after 4081 LBFGS steps Proposed step size: 0.0005205269 New energy: -10089.7041383060 LBFGS step = 0.000520527 Function value and RMS = -10089.7041383060 0.0003154741 after 4082 LBFGS steps Proposed step size: 0.0001162848 New energy: -10089.7041384364 LBFGS step = 0.000116285 Function value and RMS = -10089.7041384364 0.0001653469 after 4083 LBFGS steps Proposed step size: 0.0001434962 New energy: -10089.7041384513 LBFGS step = 0.000143496 Function value and RMS = -10089.7041384513 0.0001566806 after 4084 LBFGS steps Proposed step size: 0.0003057728 New energy: -10089.7041384922 LBFGS step = 0.000305773 Function value and RMS = -10089.7041384922 0.0001888982 after 4085 LBFGS steps Proposed step size: 0.0006560173 New energy: -10089.7041386608 LBFGS step = 0.000656017 Function value and RMS = -10089.7041386608 0.0004488531 after 4086 LBFGS steps Proposed step size: 0.0001802525 New energy: -10089.7041387297 LBFGS step = 0.000180252 Function value and RMS = -10089.7041387297 0.0001700458 after 4087 LBFGS steps Proposed step size: 0.0001342570 New energy: -10089.7041388564 LBFGS step = 0.000134257 Function value and RMS = -10089.7041388564 0.0001407542 after 4088 LBFGS steps Proposed step size: 0.0002807708 New energy: -10089.7041389868 LBFGS step = 0.000280771 Function value and RMS = -10089.7041389868 0.0001764737 after 4089 LBFGS steps Proposed step size: 0.0004342673 New energy: -10089.7041390548 LBFGS step = 0.000434267 Function value and RMS = -10089.7041390548 0.0002186520 after 4090 LBFGS steps Proposed step size: 0.0008802949 New energy: -10089.7041391442 LBFGS step = 0.000880295 Function value and RMS = -10089.7041391442 0.0004151900 after 4091 LBFGS steps Proposed step size: 0.0000828541 New energy: -10089.7041393183 LBFGS step = 0.000082854 Function value and RMS = -10089.7041393183 0.0001410214 after 4092 LBFGS steps Proposed step size: 0.0000118879 New energy: -10089.7041393574 LBFGS step = 0.000011888 Function value and RMS = -10089.7041393574 0.0001397522 after 4093 LBFGS steps Proposed step size: 0.0001839802 New energy: -10089.7041394413 LBFGS step = 0.000183980 Function value and RMS = -10089.7041394413 0.0001802485 after 4094 LBFGS steps Proposed step size: 0.0004541427 New energy: -10089.7041395307 LBFGS step = 0.000454143 Function value and RMS = -10089.7041395307 0.0003906812 after 4095 LBFGS steps Proposed step size: 0.0002944137 New energy: -10089.7041396517 LBFGS step = 0.000294414 Function value and RMS = -10089.7041396517 0.0001677364 after 4096 LBFGS steps Proposed step size: 0.0002793587 New energy: -10089.7041397905 LBFGS step = 0.000279359 Function value and RMS = -10089.7041397905 0.0001290202 after 4097 LBFGS steps Proposed step size: 0.0003089287 New energy: -10089.7041398594 LBFGS step = 0.000308929 Function value and RMS = -10089.7041398594 0.0001638305 after 4098 LBFGS steps Proposed step size: 0.0004103367 New energy: -10089.7041399293 LBFGS step = 0.000410337 Function value and RMS = -10089.7041399293 0.0002116084 after 4099 LBFGS steps Proposed step size: 0.0007354681 New energy: -10089.7041400550 LBFGS step = 0.000735468 Function value and RMS = -10089.7041400550 0.0003636349 after 4100 LBFGS steps Proposed step size: 0.0001160144 New energy: -10089.7041400960 LBFGS step = 0.000116014 Function value and RMS = -10089.7041400960 0.0001329158 after 4101 LBFGS steps Proposed step size: 0.0000576047 New energy: -10089.7041402496 LBFGS step = 0.000057605 Function value and RMS = -10089.7041402496 0.0001394424 after 4102 LBFGS steps Proposed step size: 0.0001218370 New energy: -10089.7041402580 LBFGS step = 0.000121837 Function value and RMS = -10089.7041402580 0.0001714897 after 4103 LBFGS steps Proposed step size: 0.0004847101 New energy: -10089.7041404033 LBFGS step = 0.000484710 Function value and RMS = -10089.7041404033 0.0003682370 after 4104 LBFGS steps Proposed step size: 0.0003963976 New energy: -10089.7041405607 LBFGS step = 0.000396398 Function value and RMS = -10089.7041405607 0.0001561555 after 4105 LBFGS steps Proposed step size: 0.0002885252 New energy: -10089.7041405747 LBFGS step = 0.000288525 Function value and RMS = -10089.7041405747 0.0001222971 after 4106 LBFGS steps Proposed step size: 0.0003754712 New energy: -10089.7041407665 LBFGS step = 0.000375471 Function value and RMS = -10089.7041407665 0.0001601402 after 4107 LBFGS steps Proposed step size: 0.0004167772 New energy: -10089.7041407628 LBFGS step = 0.000416777 Function value and RMS = -10089.7041407628 0.0002765253 after 4108 LBFGS steps Proposed step size: 0.0002415977 New energy: -10089.7041408746 LBFGS step = 0.000241598 Function value and RMS = -10089.7041408746 0.0001684289 after 4109 LBFGS steps Proposed step size: 0.0001277082 New energy: -10089.7041409435 LBFGS step = 0.000127708 Function value and RMS = -10089.7041409435 0.0001304047 after 4110 LBFGS steps Proposed step size: 0.0001246981 New energy: -10089.7041410245 LBFGS step = 0.000124698 Function value and RMS = -10089.7041410245 0.0002008198 after 4111 LBFGS steps Proposed step size: 0.0001887255 New energy: -10089.7041411139 LBFGS step = 0.000188726 Function value and RMS = -10089.7041411139 0.0001792175 after 4112 LBFGS steps Proposed step size: 0.0003276974 New energy: -10089.7041412722 LBFGS step = 0.000327697 Function value and RMS = -10089.7041412722 0.0001533873 after 4113 LBFGS steps Proposed step size: 0.0006884463 New energy: -10089.7041411139 LBFGS step = 0.000688446 Function value and RMS = -10089.7041411139 0.0004130445 after 4114 LBFGS steps Proposed step size: 0.0001175721 New energy: -10089.7041412098 LBFGS step = 0.000117572 Function value and RMS = -10089.7041412098 0.0001494738 after 4115 LBFGS steps Proposed step size: 0.0000420227 New energy: -10089.7041412173 LBFGS step = 0.000042023 Function value and RMS = -10089.7041412173 0.0001298700 after 4116 LBFGS steps Proposed step size: 0.0002311286 New energy: -10089.7041414035 LBFGS step = 0.000231129 Function value and RMS = -10089.7041414035 0.0001621855 after 4117 LBFGS steps Proposed step size: 0.0003228639 New energy: -10089.7041415125 LBFGS step = 0.000322864 Function value and RMS = -10089.7041415125 0.0002394138 after 4118 LBFGS steps Proposed step size: 0.0004866557 New energy: -10089.7041416364 LBFGS step = 0.000486656 Function value and RMS = -10089.7041416364 0.0001726669 after 4119 LBFGS steps Proposed step size: 0.0001832387 New energy: -10089.7041417388 LBFGS step = 0.000183239 Function value and RMS = -10089.7041417388 0.0001354273 after 4120 LBFGS steps Proposed step size: 0.0003031535 New energy: -10089.7041417770 LBFGS step = 0.000303154 Function value and RMS = -10089.7041417770 0.0001867793 after 4121 LBFGS steps Proposed step size: 0.0002765807 New energy: -10089.7041419437 LBFGS step = 0.000276581 Function value and RMS = -10089.7041419437 0.0002175674 after 4122 LBFGS steps Proposed step size: 0.0003332187 New energy: -10089.7041419586 LBFGS step = 0.000333219 Function value and RMS = -10089.7041419586 0.0001792424 after 4123 LBFGS steps Proposed step size: 0.0006814860 New energy: -10089.7041421207 LBFGS step = 0.000681486 Function value and RMS = -10089.7041421207 0.0003591403 after 4124 LBFGS steps Proposed step size: 0.0001611329 New energy: -10089.7041422389 LBFGS step = 0.000161133 Function value and RMS = -10089.7041422389 0.0001764871 after 4125 LBFGS steps Proposed step size: 0.0000448558 New energy: -10089.7041422520 LBFGS step = 0.000044856 Function value and RMS = -10089.7041422520 0.0001569305 after 4126 LBFGS steps Proposed step size: 0.0002949743 New energy: -10089.7041424112 LBFGS step = 0.000294974 Function value and RMS = -10089.7041424112 0.0001772450 after 4127 LBFGS steps Proposed step size: 0.0004799874 New energy: -10089.7041425016 LBFGS step = 0.000479987 Function value and RMS = -10089.7041425016 0.0003713769 after 4128 LBFGS steps Proposed step size: 0.0001682874 New energy: -10089.7041426487 LBFGS step = 0.000168287 Function value and RMS = -10089.7041426487 0.0001861969 after 4129 LBFGS steps Proposed step size: 0.0002978385 New energy: -10089.7041427055 LBFGS step = 0.000297839 Function value and RMS = -10089.7041427055 0.0001369709 after 4130 LBFGS steps Proposed step size: 0.0002966133 New energy: -10089.7041428275 LBFGS step = 0.000296613 Function value and RMS = -10089.7041428275 0.0001703307 after 4131 LBFGS steps Proposed step size: 0.0004982886 New energy: -10089.7041428611 LBFGS step = 0.000498289 Function value and RMS = -10089.7041428611 0.0002159491 after 4132 LBFGS steps Proposed step size: 0.0010613266 New energy: -10089.7041429020 LBFGS step = 0.001061327 Function value and RMS = -10089.7041429020 0.0005969292 after 4133 LBFGS steps Proposed step size: 0.0003046222 New energy: -10089.7041431088 LBFGS step = 0.000304622 Function value and RMS = -10089.7041431088 0.0001437084 after 4134 LBFGS steps Proposed step size: 0.0000469601 New energy: -10089.7041431731 LBFGS step = 0.000046960 Function value and RMS = -10089.7041431731 0.0001214576 after 4135 LBFGS steps Proposed step size: 0.0001258039 New energy: -10089.7041432951 LBFGS step = 0.000125804 Function value and RMS = -10089.7041432951 0.0001589254 after 4136 LBFGS steps Proposed step size: 0.0003727446 New energy: -10089.7041434003 LBFGS step = 0.000372745 Function value and RMS = -10089.7041434003 0.0001984068 after 4137 LBFGS steps Proposed step size: 0.0010149740 New energy: -10089.7041433174 LBFGS step = 0.001014974 Function value and RMS = -10089.7041433174 0.0006181634 after 4138 LBFGS steps Proposed step size: 0.0001250563 New energy: -10089.7041435698 LBFGS step = 0.000125056 Function value and RMS = -10089.7041435698 0.0001367979 after 4139 LBFGS steps Proposed step size: 0.0000731228 New energy: -10089.7041436201 LBFGS step = 0.000073123 Function value and RMS = -10089.7041436201 0.0001116355 after 4140 LBFGS steps Proposed step size: 0.0002898355 New energy: -10089.7041437551 LBFGS step = 0.000289836 Function value and RMS = -10089.7041437551 0.0001482688 after 4141 LBFGS steps Proposed step size: 0.0003586356 New energy: -10089.7041437700 LBFGS step = 0.000358636 Function value and RMS = -10089.7041437700 0.0001988384 after 4142 LBFGS steps Proposed step size: 0.0007394137 New energy: -10089.7041439004 LBFGS step = 0.000739414 Function value and RMS = -10089.7041439004 0.0003260024 after 4143 LBFGS steps Proposed step size: 0.0000637159 New energy: -10089.7041440103 LBFGS step = 0.000063716 Function value and RMS = -10089.7041440103 0.0001280360 after 4144 LBFGS steps Proposed step size: 0.0000262273 New energy: -10089.7041440615 LBFGS step = 0.000026227 Function value and RMS = -10089.7041440615 0.0001313933 after 4145 LBFGS steps Proposed step size: 0.0001305137 New energy: -10089.7041441258 LBFGS step = 0.000130514 Function value and RMS = -10089.7041441258 0.0001632554 after 4146 LBFGS steps Proposed step size: 0.0004472373 New energy: -10089.7041441668 LBFGS step = 0.000447237 Function value and RMS = -10089.7041441668 0.0003598784 after 4147 LBFGS steps Proposed step size: 0.0002695282 New energy: -10089.7041443316 LBFGS step = 0.000269528 Function value and RMS = -10089.7041443316 0.0001487435 after 4148 LBFGS steps Proposed step size: 0.0002307770 New energy: -10089.7041443679 LBFGS step = 0.000230777 Function value and RMS = -10089.7041443679 0.0001146653 after 4149 LBFGS steps Proposed step size: 0.0002868692 New energy: -10089.7041444611 LBFGS step = 0.000286869 Function value and RMS = -10089.7041444611 0.0001476522 after 4150 LBFGS steps Proposed step size: 0.0003464889 New energy: -10089.7041445840 LBFGS step = 0.000346489 Function value and RMS = -10089.7041445840 0.0001944606 after 4151 LBFGS steps Proposed step size: 0.0005337645 New energy: -10089.7041445132 LBFGS step = 0.000533765 Function value and RMS = -10089.7041445132 0.0002502055 after 4152 LBFGS steps Proposed step size: 0.0000387031 New energy: -10089.7041446911 LBFGS step = 0.000038703 Function value and RMS = -10089.7041446911 0.0001196257 after 4153 LBFGS steps Proposed step size: 0.0000491735 New energy: -10089.7041447628 LBFGS step = 0.000049174 Function value and RMS = -10089.7041447628 0.0001413073 after 4154 LBFGS steps Proposed step size: 0.0001004037 New energy: -10089.7041447787 LBFGS step = 0.000100404 Function value and RMS = -10089.7041447787 0.0001708574 after 4155 LBFGS steps Proposed step size: 0.0005121637 New energy: -10089.7041448895 LBFGS step = 0.000512164 Function value and RMS = -10089.7041448895 0.0003850584 after 4156 LBFGS steps Proposed step size: 0.0003064286 New energy: -10089.7041449677 LBFGS step = 0.000306429 Function value and RMS = -10089.7041449677 0.0001508790 after 4157 LBFGS steps Proposed step size: 0.0002512932 New energy: -10089.7041449975 LBFGS step = 0.000251293 Function value and RMS = -10089.7041449975 0.0001191640 after 4158 LBFGS steps Proposed step size: 0.0003602020 New energy: -10089.7041451400 LBFGS step = 0.000360202 Function value and RMS = -10089.7041451400 0.0001498561 after 4159 LBFGS steps Proposed step size: 0.0003786966 New energy: -10089.7041451903 LBFGS step = 0.000378697 Function value and RMS = -10089.7041451903 0.0001853944 after 4160 LBFGS steps Proposed step size: 0.0007165960 New energy: -10089.7041452304 LBFGS step = 0.000716596 Function value and RMS = -10089.7041452304 0.0003310805 after 4161 LBFGS steps Proposed step size: 0.0001050329 New energy: -10089.7041453598 LBFGS step = 0.000105033 Function value and RMS = -10089.7041453598 0.0001270272 after 4162 LBFGS steps Proposed step size: 0.0000986436 New energy: -10089.7041454418 LBFGS step = 0.000098644 Function value and RMS = -10089.7041454418 0.0001339545 after 4163 LBFGS steps Proposed step size: 0.0000776086 New energy: -10089.7041454939 LBFGS step = 0.000077609 Function value and RMS = -10089.7041454939 0.0001662090 after 4164 LBFGS steps Proposed step size: 0.0004265350 New energy: -10089.7041455870 LBFGS step = 0.000426535 Function value and RMS = -10089.7041455870 0.0002982852 after 4165 LBFGS steps Proposed step size: 0.0004979157 New energy: -10089.7041457063 LBFGS step = 0.000497916 Function value and RMS = -10089.7041457063 0.0001534643 after 4166 LBFGS steps Proposed step size: 0.0003344727 New energy: -10089.7041457705 LBFGS step = 0.000334473 Function value and RMS = -10089.7041457705 0.0001199905 after 4167 LBFGS steps Proposed step size: 0.0005044512 New energy: -10089.7041458571 LBFGS step = 0.000504451 Function value and RMS = -10089.7041458571 0.0001857571 after 4168 LBFGS steps Proposed step size: 0.0003278083 New energy: -10089.7041459447 LBFGS step = 0.000327808 Function value and RMS = -10089.7041459447 0.0002251547 after 4169 LBFGS steps Proposed step size: 0.0001024808 New energy: -10089.7041459791 LBFGS step = 0.000102481 Function value and RMS = -10089.7041459791 0.0001613231 after 4170 LBFGS steps Proposed step size: 0.0001505261 New energy: -10089.7041460294 LBFGS step = 0.000150526 Function value and RMS = -10089.7041460294 0.0001702202 after 4171 LBFGS steps Proposed step size: 0.0001619877 New energy: -10089.7041461216 LBFGS step = 0.000161988 Function value and RMS = -10089.7041461216 0.0002498466 after 4172 LBFGS steps Proposed step size: 0.0000713640 New energy: -10089.7041461430 LBFGS step = 0.000071364 Function value and RMS = -10089.7041461430 0.0001726027 after 4173 LBFGS steps Proposed step size: 0.0004384530 New energy: -10089.7041463349 LBFGS step = 0.000438453 Function value and RMS = -10089.7041463349 0.0001353067 after 4174 LBFGS steps Proposed step size: 0.0002774463 New energy: -10089.7041463992 LBFGS step = 0.000277446 Function value and RMS = -10089.7041463992 0.0001446202 after 4175 LBFGS steps Proposed step size: 0.0006625875 New energy: -10089.7041464671 LBFGS step = 0.000662587 Function value and RMS = -10089.7041464671 0.0003846763 after 4176 LBFGS steps Proposed step size: 0.0003837922 New energy: -10089.7041466301 LBFGS step = 0.000383792 Function value and RMS = -10089.7041466301 0.0001419982 after 4177 LBFGS steps Proposed step size: 0.0000693792 New energy: -10089.7041466562 LBFGS step = 0.000069379 Function value and RMS = -10089.7041466562 0.0001128486 after 4178 LBFGS steps Proposed step size: 0.0000419818 New energy: -10089.7041467438 LBFGS step = 0.000041982 Function value and RMS = -10089.7041467438 0.0001527861 after 4179 LBFGS steps Proposed step size: 0.0003096838 New energy: -10089.7041468639 LBFGS step = 0.000309684 Function value and RMS = -10089.7041468639 0.0003222349 after 4180 LBFGS steps Proposed step size: 0.0000923366 New energy: -10089.7041469086 LBFGS step = 0.000092337 Function value and RMS = -10089.7041469086 0.0001445362 after 4181 LBFGS steps Proposed step size: 0.0002864570 New energy: -10089.7041469747 LBFGS step = 0.000286457 Function value and RMS = -10089.7041469747 0.0001105606 after 4182 LBFGS steps Proposed step size: 0.0003085332 New energy: -10089.7041470055 LBFGS step = 0.000308533 Function value and RMS = -10089.7041470055 0.0001338156 after 4183 LBFGS steps Proposed step size: 0.0004745335 New energy: -10089.7041470846 LBFGS step = 0.000474533 Function value and RMS = -10089.7041470846 0.0001656353 after 4184 LBFGS steps Proposed step size: 0.0012185773 New energy: -10089.7041469719 LBFGS step = 0.001218577 Function value and RMS = -10089.7041469719 0.0007146801 after 4185 LBFGS steps Proposed step size: 0.0004736092 New energy: -10089.7041472932 LBFGS step = 0.000473609 Function value and RMS = -10089.7041472932 0.0001305872 after 4186 LBFGS steps Proposed step size: 0.0000669293 New energy: -10089.7041472998 LBFGS step = 0.000066929 Function value and RMS = -10089.7041472998 0.0001051228 after 4187 LBFGS steps Proposed step size: 0.0001268194 New energy: -10089.7041474208 LBFGS step = 0.000126819 Function value and RMS = -10089.7041474208 0.0001337644 after 4188 LBFGS steps Proposed step size: 0.0003618218 New energy: -10089.7041474301 LBFGS step = 0.000361822 Function value and RMS = -10089.7041474301 0.0002122353 after 4189 LBFGS steps Proposed step size: 0.0007664516 New energy: -10089.7041476304 LBFGS step = 0.000766452 Function value and RMS = -10089.7041476304 0.0002000001 after 4190 LBFGS steps Proposed step size: 0.0002392205 New energy: -10089.7041476779 LBFGS step = 0.000239221 Function value and RMS = -10089.7041476779 0.0001177507 after 4191 LBFGS steps Proposed step size: 0.0003389417 New energy: -10089.7041477328 LBFGS step = 0.000338942 Function value and RMS = -10089.7041477328 0.0001415220 after 4192 LBFGS steps Proposed step size: 0.0002601597 New energy: -10089.7041477626 LBFGS step = 0.000260160 Function value and RMS = -10089.7041477626 0.0001900070 after 4193 LBFGS steps Proposed step size: 0.0003012508 New energy: -10089.7041479154 LBFGS step = 0.000301251 Function value and RMS = -10089.7041479154 0.0001426649 after 4194 LBFGS steps Proposed step size: 0.0003389802 New energy: -10089.7041479945 LBFGS step = 0.000338980 Function value and RMS = -10089.7041479945 0.0001855392 after 4195 LBFGS steps Proposed step size: 0.0003520357 New energy: -10089.7041480886 LBFGS step = 0.000352036 Function value and RMS = -10089.7041480886 0.0001962310 after 4196 LBFGS steps Proposed step size: 0.0000391891 New energy: -10089.7041481035 LBFGS step = 0.000039189 Function value and RMS = -10089.7041481035 0.0001412583 after 4197 LBFGS steps Proposed step size: 0.0002033068 New energy: -10089.7041481920 LBFGS step = 0.000203307 Function value and RMS = -10089.7041481920 0.0001317001 after 4198 LBFGS steps Proposed step size: 0.0004284480 New energy: -10089.7041482804 LBFGS step = 0.000428448 Function value and RMS = -10089.7041482804 0.0001981276 after 4199 LBFGS steps Proposed step size: 0.0004567095 New energy: -10089.7041484043 LBFGS step = 0.000456710 Function value and RMS = -10089.7041484043 0.0001554850 after 4200 LBFGS steps Proposed step size: 0.0005903794 New energy: -10089.7041484443 LBFGS step = 0.000590379 Function value and RMS = -10089.7041484443 0.0002368931 after 4201 LBFGS steps Proposed step size: 0.0002649973 New energy: -10089.7041485095 LBFGS step = 0.000264997 Function value and RMS = -10089.7041485095 0.0001472955 after 4202 LBFGS steps Proposed step size: 0.0000221157 New energy: -10089.7041485738 LBFGS step = 0.000022116 Function value and RMS = -10089.7041485738 0.0001428169 after 4203 LBFGS steps Proposed step size: 0.0001546284 New energy: -10089.7041487172 LBFGS step = 0.000154628 Function value and RMS = -10089.7041487172 0.0002125404 after 4204 LBFGS steps Proposed step size: 0.0005067110 New energy: -10089.7041488141 LBFGS step = 0.000506711 Function value and RMS = -10089.7041488141 0.0003314297 after 4205 LBFGS steps Proposed step size: 0.0000837495 New energy: -10089.7041488951 LBFGS step = 0.000083749 Function value and RMS = -10089.7041488951 0.0001543348 after 4206 LBFGS steps Proposed step size: 0.0003220092 New energy: -10089.7041489957 LBFGS step = 0.000322009 Function value and RMS = -10089.7041489957 0.0001265245 after 4207 LBFGS steps Proposed step size: 0.0003462580 New energy: -10089.7041490339 LBFGS step = 0.000346258 Function value and RMS = -10089.7041490339 0.0001546037 after 4208 LBFGS steps Proposed step size: 0.0004976307 New energy: -10089.7041491447 LBFGS step = 0.000497631 Function value and RMS = -10089.7041491447 0.0001825304 after 4209 LBFGS steps Proposed step size: 0.0011528275 New energy: -10089.7041489119 LBFGS step = 0.001152828 Function value and RMS = -10089.7041489119 0.0007343405 after 4210 LBFGS steps Proposed step size: 0.0005286905 New energy: -10089.7041492844 LBFGS step = 0.000528691 Function value and RMS = -10089.7041492844 0.0001322501 after 4211 LBFGS steps Proposed step size: 0.0000693333 New energy: -10089.7041493459 LBFGS step = 0.000069333 Function value and RMS = -10089.7041493459 0.0001070417 after 4212 LBFGS steps Proposed step size: 0.0000851773 New energy: -10089.7041494381 LBFGS step = 0.000085177 Function value and RMS = -10089.7041494381 0.0001470625 after 4213 LBFGS steps Proposed step size: 0.0003491978 New energy: -10089.7041495442 LBFGS step = 0.000349198 Function value and RMS = -10089.7041495442 0.0002097444 after 4214 LBFGS steps Proposed step size: 0.0008119278 New energy: -10089.7041496476 LBFGS step = 0.000811928 Function value and RMS = -10089.7041496476 0.0002221217 after 4215 LBFGS steps Proposed step size: 0.0002172227 New energy: -10089.7041497352 LBFGS step = 0.000217223 Function value and RMS = -10089.7041497352 0.0001215354 after 4216 LBFGS steps Proposed step size: 0.0002702775 New energy: -10089.7041498134 LBFGS step = 0.000270277 Function value and RMS = -10089.7041498134 0.0001523998 after 4217 LBFGS steps Proposed step size: 0.0002391509 New energy: -10089.7041499084 LBFGS step = 0.000239151 Function value and RMS = -10089.7041499084 0.0001872223 after 4218 LBFGS steps Proposed step size: 0.0004933440 New energy: -10089.7041499875 LBFGS step = 0.000493344 Function value and RMS = -10089.7041499875 0.0002620611 after 4219 LBFGS steps Proposed step size: 0.0001045882 New energy: -10089.7041500676 LBFGS step = 0.000104588 Function value and RMS = -10089.7041500676 0.0001353288 after 4220 LBFGS steps Proposed step size: 0.0000734789 New energy: -10089.7041501515 LBFGS step = 0.000073479 Function value and RMS = -10089.7041501515 0.0001534262 after 4221 LBFGS steps Proposed step size: 0.0002022925 New energy: -10089.7041502213 LBFGS step = 0.000202293 Function value and RMS = -10089.7041502213 0.0001824766 after 4222 LBFGS steps Proposed step size: 0.0007467694 New energy: -10089.7041503154 LBFGS step = 0.000746769 Function value and RMS = -10089.7041503154 0.0004286877 after 4223 LBFGS steps Proposed step size: 0.0000873315 New energy: -10089.7041504439 LBFGS step = 0.000087331 Function value and RMS = -10089.7041504439 0.0001516327 after 4224 LBFGS steps Proposed step size: 0.0001650821 New energy: -10089.7041504998 LBFGS step = 0.000165082 Function value and RMS = -10089.7041504998 0.0001190345 after 4225 LBFGS steps Proposed step size: 0.0002928666 New energy: -10089.7041505175 LBFGS step = 0.000292867 Function value and RMS = -10089.7041505175 0.0001609031 after 4226 LBFGS steps Proposed step size: 0.0003812238 New energy: -10089.7041506385 LBFGS step = 0.000381224 Function value and RMS = -10089.7041506385 0.0001878007 after 4227 LBFGS steps Proposed step size: 0.0009814964 New energy: -10089.7041506488 LBFGS step = 0.000981496 Function value and RMS = -10089.7041506488 0.0005195171 after 4228 LBFGS steps Proposed step size: 0.0001771249 New energy: -10089.7041508313 LBFGS step = 0.000177125 Function value and RMS = -10089.7041508313 0.0001341609 after 4229 LBFGS steps Proposed step size: 0.0000523597 New energy: -10089.7041508481 LBFGS step = 0.000052360 Function value and RMS = -10089.7041508481 0.0001098158 after 4230 LBFGS steps Proposed step size: 0.0001409479 New energy: -10089.7041509096 LBFGS step = 0.000140948 Function value and RMS = -10089.7041509096 0.0001496838 after 4231 LBFGS steps Proposed step size: 0.0003647351 New energy: -10089.7041510651 LBFGS step = 0.000364735 Function value and RMS = -10089.7041510651 0.0002024443 after 4232 LBFGS steps Proposed step size: 0.0007871645 New energy: -10089.7041511033 LBFGS step = 0.000787165 Function value and RMS = -10089.7041511033 0.0002316709 after 4233 LBFGS steps Proposed step size: 0.0001506957 New energy: -10089.7041511806 LBFGS step = 0.000150696 Function value and RMS = -10089.7041511806 0.0001188066 after 4234 LBFGS steps Proposed step size: 0.0002150297 New energy: -10089.7041512318 LBFGS step = 0.000215030 Function value and RMS = -10089.7041512318 0.0001476529 after 4235 LBFGS steps Proposed step size: 0.0002580169 New energy: -10089.7041513575 LBFGS step = 0.000258017 Function value and RMS = -10089.7041513575 0.0001729254 after 4236 LBFGS steps Proposed step size: 0.0006354996 New energy: -10089.7041513650 LBFGS step = 0.000635500 Function value and RMS = -10089.7041513650 0.0004615174 after 4237 LBFGS steps Proposed step size: 0.0000771463 New energy: -10089.7041514702 LBFGS step = 0.000077146 Function value and RMS = -10089.7041514702 0.0001323641 after 4238 LBFGS steps Proposed step size: 0.0000300816 New energy: -10089.7041515568 LBFGS step = 0.000030082 Function value and RMS = -10089.7041515568 0.0001066755 after 4239 LBFGS steps Proposed step size: 0.0001569327 New energy: -10089.7041515922 LBFGS step = 0.000156933 Function value and RMS = -10089.7041515922 0.0001456837 after 4240 LBFGS steps Proposed step size: 0.0003357825 New energy: -10089.7041517058 LBFGS step = 0.000335782 Function value and RMS = -10089.7041517058 0.0001890013 after 4241 LBFGS steps Proposed step size: 0.0007510531 New energy: -10089.7041517198 LBFGS step = 0.000751053 Function value and RMS = -10089.7041517198 0.0003678777 after 4242 LBFGS steps Proposed step size: 0.0000585903 New energy: -10089.7041518698 LBFGS step = 0.000058590 Function value and RMS = -10089.7041518698 0.0001249085 after 4243 LBFGS steps Proposed step size: 0.0000623670 New energy: -10089.7041519089 LBFGS step = 0.000062367 Function value and RMS = -10089.7041519089 0.0001155649 after 4244 LBFGS steps Proposed step size: 0.0001747140 New energy: -10089.7041519592 LBFGS step = 0.000174714 Function value and RMS = -10089.7041519592 0.0001414737 after 4245 LBFGS steps Proposed step size: 0.0003533740 New energy: -10089.7041520365 LBFGS step = 0.000353374 Function value and RMS = -10089.7041520365 0.0002146186 after 4246 LBFGS steps Proposed step size: 0.0004846153 New energy: -10089.7041521436 LBFGS step = 0.000484615 Function value and RMS = -10089.7041521436 0.0001728046 after 4247 LBFGS steps Proposed step size: 0.0000746394 New energy: -10089.7041521994 LBFGS step = 0.000074639 Function value and RMS = -10089.7041521994 0.0001089014 after 4248 LBFGS steps Proposed step size: 0.0001656111 New energy: -10089.7041522460 LBFGS step = 0.000165611 Function value and RMS = -10089.7041522460 0.0001439344 after 4249 LBFGS steps Proposed step size: 0.0002002361 New energy: -10089.7041523336 LBFGS step = 0.000200236 Function value and RMS = -10089.7041523336 0.0001873597 after 4250 LBFGS steps Proposed step size: 0.0003093402 New energy: -10089.7041523717 LBFGS step = 0.000309340 Function value and RMS = -10089.7041523717 0.0001435220 after 4251 LBFGS steps Proposed step size: 0.0005060096 New energy: -10089.7041524444 LBFGS step = 0.000506010 Function value and RMS = -10089.7041524444 0.0002438147 after 4252 LBFGS steps Proposed step size: 0.0002451748 New energy: -10089.7041525384 LBFGS step = 0.000245175 Function value and RMS = -10089.7041525384 0.0001424771 after 4253 LBFGS steps Proposed step size: 0.0000233383 New energy: -10089.7041525627 LBFGS step = 0.000023338 Function value and RMS = -10089.7041525627 0.0001283692 after 4254 LBFGS steps Proposed step size: 0.0002137948 New energy: -10089.7041526241 LBFGS step = 0.000213795 Function value and RMS = -10089.7041526241 0.0002340767 after 4255 LBFGS steps Proposed step size: 0.0002878265 New energy: -10089.7041527284 LBFGS step = 0.000287826 Function value and RMS = -10089.7041527284 0.0001680147 after 4256 LBFGS steps Proposed step size: 0.0000917973 New energy: -10089.7041527228 LBFGS step = 0.000091797 Function value and RMS = -10089.7041527228 0.0001231352 after 4257 LBFGS steps Proposed step size: 0.0003904854 New energy: -10089.7041529026 LBFGS step = 0.000390485 Function value and RMS = -10089.7041529026 0.0001324021 after 4258 LBFGS steps Proposed step size: 0.0003706420 New energy: -10089.7041528551 LBFGS step = 0.000370642 Function value and RMS = -10089.7041528551 0.0002675447 after 4259 LBFGS steps Proposed step size: 0.0000336968 New energy: -10089.7041529380 LBFGS step = 0.000033697 Function value and RMS = -10089.7041529380 0.0001387958 after 4260 LBFGS steps Proposed step size: 0.0001192876 New energy: -10089.7041529501 LBFGS step = 0.000119288 Function value and RMS = -10089.7041529501 0.0001068765 after 4261 LBFGS steps Proposed step size: 0.0001463908 New energy: -10089.7041530730 LBFGS step = 0.000146391 Function value and RMS = -10089.7041530730 0.0001241660 after 4262 LBFGS steps Proposed step size: 0.0003955506 New energy: -10089.7041531028 LBFGS step = 0.000395551 Function value and RMS = -10089.7041531028 0.0001526810 after 4263 LBFGS steps Proposed step size: 0.0008557951 New energy: -10089.7041529715 LBFGS step = 0.000855795 Function value and RMS = -10089.7041529715 0.0006878606 after 4264 LBFGS steps Proposed step size: 0.0003112698 New energy: -10089.7041532490 LBFGS step = 0.000311270 Function value and RMS = -10089.7041532490 0.0001082530 after 4265 LBFGS steps Proposed step size: 0.0000137463 New energy: -10089.7041533235 LBFGS step = 0.000013746 Function value and RMS = -10089.7041533235 0.0000888641 after 4266 LBFGS steps Proposed step size: 0.0001991753 New energy: -10089.7041533468 LBFGS step = 0.000199175 Function value and RMS = -10089.7041533468 0.0001187759 after 4267 LBFGS steps Proposed step size: 0.0002917047 New energy: -10089.7041534102 LBFGS step = 0.000291705 Function value and RMS = -10089.7041534102 0.0001948635 after 4268 LBFGS steps Proposed step size: 0.0004570492 New energy: -10089.7041535452 LBFGS step = 0.000457049 Function value and RMS = -10089.7041535452 0.0001367566 after 4269 LBFGS steps Proposed step size: 0.0002834452 New energy: -10089.7041536151 LBFGS step = 0.000283445 Function value and RMS = -10089.7041536151 0.0001234538 after 4270 LBFGS steps Proposed step size: 0.0003724268 New energy: -10089.7041536272 LBFGS step = 0.000372427 Function value and RMS = -10089.7041536272 0.0001689904 after 4271 LBFGS steps Proposed step size: 0.0001177101 New energy: -10089.7041536970 LBFGS step = 0.000117710 Function value and RMS = -10089.7041536970 0.0001481605 after 4272 LBFGS steps Proposed step size: 0.0001935259 New energy: -10089.7041538395 LBFGS step = 0.000193526 Function value and RMS = -10089.7041538395 0.0001401898 after 4273 LBFGS steps Proposed step size: 0.0003157753 New energy: -10089.7041538591 LBFGS step = 0.000315775 Function value and RMS = -10089.7041538591 0.0002209650 after 4274 LBFGS steps Proposed step size: 0.0002009586 New energy: -10089.7041539084 LBFGS step = 0.000200959 Function value and RMS = -10089.7041539084 0.0001362435 after 4275 LBFGS steps Proposed step size: 0.0002419515 New energy: -10089.7041539522 LBFGS step = 0.000241952 Function value and RMS = -10089.7041539522 0.0001335534 after 4276 LBFGS steps Proposed step size: 0.0003449472 New energy: -10089.7041540472 LBFGS step = 0.000344947 Function value and RMS = -10089.7041540472 0.0001604709 after 4277 LBFGS steps Proposed step size: 0.0004279983 New energy: -10089.7041541375 LBFGS step = 0.000427998 Function value and RMS = -10089.7041541375 0.0003049819 after 4278 LBFGS steps Proposed step size: 0.0000598566 New energy: -10089.7041542912 LBFGS step = 0.000059857 Function value and RMS = -10089.7041542912 0.0001418861 after 4279 LBFGS steps Proposed step size: 0.0000736825 New energy: -10089.7041543098 LBFGS step = 0.000073682 Function value and RMS = -10089.7041543098 0.0001149619 after 4280 LBFGS steps Proposed step size: 0.0001574466 New energy: -10089.7041542865 LBFGS step = 0.000157447 Function value and RMS = -10089.7041542865 0.0001388038 after 4281 LBFGS steps Proposed step size: 0.0003600969 New energy: -10089.7041544029 LBFGS step = 0.000360097 Function value and RMS = -10089.7041544029 0.0001638610 after 4282 LBFGS steps Proposed step size: 0.0007948751 New energy: -10089.7041543769 LBFGS step = 0.000794875 Function value and RMS = -10089.7041543769 0.0004025541 after 4283 LBFGS steps Proposed step size: 0.0001610310 New energy: -10089.7041545212 LBFGS step = 0.000161031 Function value and RMS = -10089.7041545212 0.0001001880 after 4284 LBFGS steps Proposed step size: 0.0000139323 New energy: -10089.7041544551 LBFGS step = 0.000013932 Function value and RMS = -10089.7041544551 0.0000928344 after 4285 LBFGS steps Proposed step size: 0.0001771659 New energy: -10089.7041546442 LBFGS step = 0.000177166 Function value and RMS = -10089.7041546442 0.0001261016 after 4286 LBFGS steps Proposed step size: 0.0003740415 New energy: -10089.7041546507 LBFGS step = 0.000374042 Function value and RMS = -10089.7041546507 0.0002678206 after 4287 LBFGS steps Proposed step size: 0.0003044739 New energy: -10089.7041547243 LBFGS step = 0.000304474 Function value and RMS = -10089.7041547243 0.0001372286 after 4288 LBFGS steps Proposed step size: 0.0002686092 New energy: -10089.7041548127 LBFGS step = 0.000268609 Function value and RMS = -10089.7041548127 0.0001058722 after 4289 LBFGS steps Proposed step size: 0.0002924410 New energy: -10089.7041548444 LBFGS step = 0.000292441 Function value and RMS = -10089.7041548444 0.0001318806 after 4290 LBFGS steps Proposed step size: 0.0004468333 New energy: -10089.7041548835 LBFGS step = 0.000446833 Function value and RMS = -10089.7041548835 0.0002501767 after 4291 LBFGS steps Proposed step size: 0.0001463263 New energy: -10089.7041549636 LBFGS step = 0.000146326 Function value and RMS = -10089.7041549636 0.0001337170 after 4292 LBFGS steps Proposed step size: 0.0001334256 New energy: -10089.7041550372 LBFGS step = 0.000133426 Function value and RMS = -10089.7041550372 0.0001130159 after 4293 LBFGS steps Proposed step size: 0.0001766647 New energy: -10089.7041551238 LBFGS step = 0.000176665 Function value and RMS = -10089.7041551238 0.0001360319 after 4294 LBFGS steps Proposed step size: 0.0004085545 New energy: -10089.7041551443 LBFGS step = 0.000408554 Function value and RMS = -10089.7041551443 0.0002823534 after 4295 LBFGS steps Proposed step size: 0.0001958775 New energy: -10089.7041551964 LBFGS step = 0.000195877 Function value and RMS = -10089.7041551964 0.0001294719 after 4296 LBFGS steps Proposed step size: 0.0001819125 New energy: -10089.7041552644 LBFGS step = 0.000181912 Function value and RMS = -10089.7041552644 0.0001129578 after 4297 LBFGS steps Proposed step size: 0.0002388397 New energy: -10089.7041553752 LBFGS step = 0.000238840 Function value and RMS = -10089.7041553752 0.0001387432 after 4298 LBFGS steps Proposed step size: 0.0004454526 New energy: -10089.7041554376 LBFGS step = 0.000445453 Function value and RMS = -10089.7041554376 0.0002910699 after 4299 LBFGS steps Proposed step size: 0.0002074344 New energy: -10089.7041555028 LBFGS step = 0.000207434 Function value and RMS = -10089.7041555028 0.0001408281 after 4300 LBFGS steps Proposed step size: 0.0001186061 New energy: -10089.7041555410 LBFGS step = 0.000118606 Function value and RMS = -10089.7041555410 0.0001087377 after 4301 LBFGS steps Proposed step size: 0.0001626294 New energy: -10089.7041555215 LBFGS step = 0.000162629 Function value and RMS = -10089.7041555215 0.0001331535 after 4302 LBFGS steps Proposed step size: 0.0003421686 New energy: -10089.7041556984 LBFGS step = 0.000342169 Function value and RMS = -10089.7041556984 0.0002648603 after 4303 LBFGS steps Proposed step size: 0.0002285174 New energy: -10089.7041557450 LBFGS step = 0.000228517 Function value and RMS = -10089.7041557450 0.0001409179 after 4304 LBFGS steps Proposed step size: 0.0002358407 New energy: -10089.7041557748 LBFGS step = 0.000235841 Function value and RMS = -10089.7041557748 0.0001155559 after 4305 LBFGS steps Proposed step size: 0.0002637056 New energy: -10089.7041558232 LBFGS step = 0.000263706 Function value and RMS = -10089.7041558232 0.0001441673 after 4306 LBFGS steps Proposed step size: 0.0004935039 New energy: -10089.7041559229 LBFGS step = 0.000493504 Function value and RMS = -10089.7041559229 0.0002714917 after 4307 LBFGS steps Proposed step size: 0.0002376272 New energy: -10089.7041560179 LBFGS step = 0.000237627 Function value and RMS = -10089.7041560179 0.0001472948 after 4308 LBFGS steps Proposed step size: 0.0001783968 New energy: -10089.7041561259 LBFGS step = 0.000178397 Function value and RMS = -10089.7041561259 0.0001213375 after 4309 LBFGS steps Proposed step size: 0.0002105087 New energy: -10089.7041560775 LBFGS step = 0.000210509 Function value and RMS = -10089.7041560775 0.0001538320 after 4310 LBFGS steps Proposed step size: 0.0003905155 New energy: -10089.7041562004 LBFGS step = 0.000390515 Function value and RMS = -10089.7041562004 0.0002503571 after 4311 LBFGS steps Proposed step size: 0.0001235017 New energy: -10089.7041563103 LBFGS step = 0.000123502 Function value and RMS = -10089.7041563103 0.0001352000 after 4312 LBFGS steps Proposed step size: 0.0002180797 New energy: -10089.7041563047 LBFGS step = 0.000218080 Function value and RMS = -10089.7041563047 0.0001230516 after 4313 LBFGS steps Proposed step size: 0.0002023304 New energy: -10089.7041563895 LBFGS step = 0.000202330 Function value and RMS = -10089.7041563895 0.0001354811 after 4314 LBFGS steps Proposed step size: 0.0005139476 New energy: -10089.7041565096 LBFGS step = 0.000513948 Function value and RMS = -10089.7041565096 0.0002860097 after 4315 LBFGS steps Proposed step size: 0.0004390937 New energy: -10089.7041565590 LBFGS step = 0.000439094 Function value and RMS = -10089.7041565590 0.0001496153 after 4316 LBFGS steps Proposed step size: 0.0000120758 New energy: -10089.7041566614 LBFGS step = 0.000012076 Function value and RMS = -10089.7041566614 0.0001077513 after 4317 LBFGS steps Proposed step size: 0.0001139941 New energy: -10089.7041567313 LBFGS step = 0.000113994 Function value and RMS = -10089.7041567313 0.0001490841 after 4318 LBFGS steps Proposed step size: 0.0002746405 New energy: -10089.7041566744 LBFGS step = 0.000274640 Function value and RMS = -10089.7041566744 0.0002494073 after 4319 LBFGS steps Proposed step size: 0.0001127083 New energy: -10089.7041568086 LBFGS step = 0.000112708 Function value and RMS = -10089.7041568086 0.0001490308 after 4320 LBFGS steps Proposed step size: 0.0003890713 New energy: -10089.7041568495 LBFGS step = 0.000389071 Function value and RMS = -10089.7041568495 0.0001213460 after 4321 LBFGS steps Proposed step size: 0.0002238114 New energy: -10089.7041569306 LBFGS step = 0.000223811 Function value and RMS = -10089.7041569306 0.0001363212 after 4322 LBFGS steps Proposed step size: 0.0007475085 New energy: -10089.7041570023 LBFGS step = 0.000747509 Function value and RMS = -10089.7041570023 0.0004489351 after 4323 LBFGS steps Proposed step size: 0.0001653655 New energy: -10089.7041570665 LBFGS step = 0.000165366 Function value and RMS = -10089.7041570665 0.0001298327 after 4324 LBFGS steps Proposed step size: 0.0000343747 New energy: -10089.7041571448 LBFGS step = 0.000034375 Function value and RMS = -10089.7041571448 0.0001037255 after 4325 LBFGS steps Proposed step size: 0.0001128817 New energy: -10089.7041573050 LBFGS step = 0.000112882 Function value and RMS = -10089.7041573050 0.0001287742 after 4326 LBFGS steps Proposed step size: 0.0003286791 New energy: -10089.7041573273 LBFGS step = 0.000328679 Function value and RMS = -10089.7041573273 0.0002044920 after 4327 LBFGS steps Proposed step size: 0.0005996560 New energy: -10089.7041574139 LBFGS step = 0.000599656 Function value and RMS = -10089.7041574139 0.0001755700 after 4328 LBFGS steps Proposed step size: 0.0002523674 New energy: -10089.7041575406 LBFGS step = 0.000252367 Function value and RMS = -10089.7041575406 0.0001192778 after 4329 LBFGS steps Proposed step size: 0.0004071640 New energy: -10089.7041575443 LBFGS step = 0.000407164 Function value and RMS = -10089.7041575443 0.0001613824 after 4330 LBFGS steps Proposed step size: 0.0003207136 New energy: -10089.7041576887 LBFGS step = 0.000320714 Function value and RMS = -10089.7041576887 0.0002380913 after 4331 LBFGS steps Proposed step size: 0.0001805818 New energy: -10089.7041577343 LBFGS step = 0.000180582 Function value and RMS = -10089.7041577343 0.0001602172 after 4332 LBFGS steps Proposed step size: 0.0003656722 New energy: -10089.7041578898 LBFGS step = 0.000365672 Function value and RMS = -10089.7041578898 0.0001374272 after 4333 LBFGS steps Proposed step size: 0.0002032090 New energy: -10089.7041579364 LBFGS step = 0.000203209 Function value and RMS = -10089.7041579364 0.0001907122 after 4334 LBFGS steps Proposed step size: 0.0001931249 New energy: -10089.7041579047 LBFGS step = 0.000193125 Function value and RMS = -10089.7041579047 0.0001586316 after 4335 LBFGS steps Proposed step size: 0.0006163205 New energy: -10089.7041580975 LBFGS step = 0.000616321 Function value and RMS = -10089.7041580975 0.0002673563 after 4336 LBFGS steps Proposed step size: 0.0003208293 New energy: -10089.7041582000 LBFGS step = 0.000320829 Function value and RMS = -10089.7041582000 0.0001782725 after 4337 LBFGS steps Proposed step size: 0.0000217528 New energy: -10089.7041581869 LBFGS step = 0.000021753 Function value and RMS = -10089.7041581869 0.0001278574 after 4338 LBFGS steps Proposed step size: 0.0002058433 New energy: -10089.7041582754 LBFGS step = 0.000205843 Function value and RMS = -10089.7041582754 0.0001106042 after 4339 LBFGS steps Proposed step size: 0.0003808145 New energy: -10089.7041583415 LBFGS step = 0.000380814 Function value and RMS = -10089.7041583415 0.0002240256 after 4340 LBFGS steps Proposed step size: 0.0003672694 New energy: -10089.7041584086 LBFGS step = 0.000367269 Function value and RMS = -10089.7041584086 0.0001503246 after 4341 LBFGS steps Proposed step size: 0.0005256216 New energy: -10089.7041586023 LBFGS step = 0.000525622 Function value and RMS = -10089.7041586023 0.0001337694 after 4342 LBFGS steps Proposed step size: 0.0005590498 New energy: -10089.7041586293 LBFGS step = 0.000559050 Function value and RMS = -10089.7041586293 0.0002288795 after 4343 LBFGS steps Proposed step size: 0.0001969509 New energy: -10089.7041586563 LBFGS step = 0.000196951 Function value and RMS = -10089.7041586563 0.0001554412 after 4344 LBFGS steps Proposed step size: 0.0001761291 New energy: -10089.7041587811 LBFGS step = 0.000176129 Function value and RMS = -10089.7041587811 0.0001409753 after 4345 LBFGS steps Proposed step size: 0.0002867227 New energy: -10089.7041588863 LBFGS step = 0.000286723 Function value and RMS = -10089.7041588863 0.0002142933 after 4346 LBFGS steps Proposed step size: 0.0003816165 New energy: -10089.7041589487 LBFGS step = 0.000381616 Function value and RMS = -10089.7041589487 0.0001561699 after 4347 LBFGS steps Proposed step size: 0.0003620927 New energy: -10089.7041590009 LBFGS step = 0.000362093 Function value and RMS = -10089.7041590009 0.0001285349 after 4348 LBFGS steps Proposed step size: 0.0006647776 New energy: -10089.7041590894 LBFGS step = 0.000664778 Function value and RMS = -10089.7041590894 0.0002684843 after 4349 LBFGS steps Proposed step size: 0.0002877314 New energy: -10089.7041592719 LBFGS step = 0.000287731 Function value and RMS = -10089.7041592719 0.0001432260 after 4350 LBFGS steps Proposed step size: 0.0000366088 New energy: -10089.7041591853 LBFGS step = 0.000036609 Function value and RMS = -10089.7041591853 0.0001202998 after 4351 LBFGS steps Proposed step size: 0.0002462864 New energy: -10089.7041593269 LBFGS step = 0.000246286 Function value and RMS = -10089.7041593269 0.0001609933 after 4352 LBFGS steps Proposed step size: 0.0003300679 New energy: -10089.7041593827 LBFGS step = 0.000330068 Function value and RMS = -10089.7041593827 0.0002868941 after 4353 LBFGS steps Proposed step size: 0.0000405822 New energy: -10089.7041594032 LBFGS step = 0.000040582 Function value and RMS = -10089.7041594032 0.0001371697 after 4354 LBFGS steps Proposed step size: 0.0001901810 New energy: -10089.7041594498 LBFGS step = 0.000190181 Function value and RMS = -10089.7041594498 0.0001070437 after 4355 LBFGS steps Proposed step size: 0.0002935154 New energy: -10089.7041594544 LBFGS step = 0.000293515 Function value and RMS = -10089.7041594544 0.0001429492 after 4356 LBFGS steps Proposed step size: 0.0004399294 New energy: -10089.7041595746 LBFGS step = 0.000439929 Function value and RMS = -10089.7041595746 0.0001588162 after 4357 LBFGS steps Proposed step size: 0.0010929824 New energy: -10089.7041594982 LBFGS step = 0.001092982 Function value and RMS = -10089.7041594982 0.0007469073 after 4358 LBFGS steps Proposed step size: 0.0002151917 New energy: -10089.7041597497 LBFGS step = 0.000215192 Function value and RMS = -10089.7041597497 0.0001437374 after 4359 LBFGS steps Proposed step size: 0.0000180217 New energy: -10089.7041597608 LBFGS step = 0.000018022 Function value and RMS = -10089.7041597608 0.0000997106 after 4360 LBFGS steps Proposed step size: 0.0002201525 New energy: -10089.7041598931 LBFGS step = 0.000220153 Function value and RMS = -10089.7041598931 0.0001281739 after 4361 LBFGS steps Proposed step size: 0.0003851280 New energy: -10089.7041599564 LBFGS step = 0.000385128 Function value and RMS = -10089.7041599564 0.0001709179 after 4362 LBFGS steps Proposed step size: 0.0010319990 New energy: -10089.7041600561 LBFGS step = 0.001031999 Function value and RMS = -10089.7041600561 0.0003719129 after 4363 LBFGS steps Proposed step size: 0.0000370703 New energy: -10089.7041601790 LBFGS step = 0.000037070 Function value and RMS = -10089.7041601790 0.0001305342 after 4364 LBFGS steps Proposed step size: 0.0000723649 New energy: -10089.7041602805 LBFGS step = 0.000072365 Function value and RMS = -10089.7041602805 0.0001323808 after 4365 LBFGS steps Proposed step size: 0.0002877025 New energy: -10089.7041603746 LBFGS step = 0.000287703 Function value and RMS = -10089.7041603746 0.0001692044 after 4366 LBFGS steps Proposed step size: 0.0006926287 New energy: -10089.7041603578 LBFGS step = 0.000692629 Function value and RMS = -10089.7041603578 0.0004743261 after 4367 LBFGS steps Proposed step size: 0.0001456398 New energy: -10089.7041605273 LBFGS step = 0.000145640 Function value and RMS = -10089.7041605273 0.0001566825 after 4368 LBFGS steps Proposed step size: 0.0001557374 New energy: -10089.7041605609 LBFGS step = 0.000155737 Function value and RMS = -10089.7041605609 0.0001109900 after 4369 LBFGS steps Proposed step size: 0.0003313680 New energy: -10089.7041607378 LBFGS step = 0.000331368 Function value and RMS = -10089.7041607378 0.0001425325 after 4370 LBFGS steps Proposed step size: 0.0004444937 New energy: -10089.7041607918 LBFGS step = 0.000444494 Function value and RMS = -10089.7041607918 0.0001681536 after 4371 LBFGS steps Proposed step size: 0.0011369173 New energy: -10089.7041609231 LBFGS step = 0.001136917 Function value and RMS = -10089.7041609231 0.0005493650 after 4372 LBFGS steps Proposed step size: 0.0001642515 New energy: -10089.7041611448 LBFGS step = 0.000164252 Function value and RMS = -10089.7041611448 0.0001395132 after 4373 LBFGS steps Proposed step size: 0.0000365626 New energy: -10089.7041611103 LBFGS step = 0.000036563 Function value and RMS = -10089.7041611103 0.0001129157 after 4374 LBFGS steps Proposed step size: 0.0001800549 New energy: -10089.7041612593 LBFGS step = 0.000180055 Function value and RMS = -10089.7041612593 0.0001535585 after 4375 LBFGS steps Proposed step size: 0.0004256364 New energy: -10089.7041613599 LBFGS step = 0.000425636 Function value and RMS = -10089.7041613599 0.0002270173 after 4376 LBFGS steps Proposed step size: 0.0008437630 New energy: -10089.7041614670 LBFGS step = 0.000843763 Function value and RMS = -10089.7041614670 0.0002109701 after 4377 LBFGS steps Proposed step size: 0.0002538545 New energy: -10089.7041614987 LBFGS step = 0.000253855 Function value and RMS = -10089.7041614987 0.0001226412 after 4378 LBFGS steps Proposed step size: 0.0003543466 New energy: -10089.7041616365 LBFGS step = 0.000354347 Function value and RMS = -10089.7041616365 0.0001542821 after 4379 LBFGS steps Proposed step size: 0.0003155236 New energy: -10089.7041616617 LBFGS step = 0.000315524 Function value and RMS = -10089.7041616617 0.0001983884 after 4380 LBFGS steps Proposed step size: 0.0005602081 New energy: -10089.7041617874 LBFGS step = 0.000560208 Function value and RMS = -10089.7041617874 0.0001661579 after 4381 LBFGS steps Proposed step size: 0.0004305429 New energy: -10089.7041618722 LBFGS step = 0.000430543 Function value and RMS = -10089.7041618722 0.0002105157 after 4382 LBFGS steps Proposed step size: 0.0002606052 New energy: -10089.7041619010 LBFGS step = 0.000260605 Function value and RMS = -10089.7041619010 0.0001547016 after 4383 LBFGS steps Proposed step size: 0.0001992349 New energy: -10089.7041620351 LBFGS step = 0.000199235 Function value and RMS = -10089.7041620351 0.0001556323 after 4384 LBFGS steps Proposed step size: 0.0005145216 New energy: -10089.7041621944 LBFGS step = 0.000514522 Function value and RMS = -10089.7041621944 0.0002934791 after 4385 LBFGS steps Proposed step size: 0.0004448444 New energy: -10089.7041623453 LBFGS step = 0.000444844 Function value and RMS = -10089.7041623453 0.0001537085 after 4386 LBFGS steps Proposed step size: 0.0002472567 New energy: -10089.7041623034 LBFGS step = 0.000247257 Function value and RMS = -10089.7041623034 0.0001368711 after 4387 LBFGS steps Proposed step size: 0.0004575078 New energy: -10089.7041623946 LBFGS step = 0.000457508 Function value and RMS = -10089.7041623946 0.0001716721 after 4388 LBFGS steps Proposed step size: 0.0006220598 New energy: -10089.7041625334 LBFGS step = 0.000622060 Function value and RMS = -10089.7041625334 0.0003583663 after 4389 LBFGS steps Proposed step size: 0.0000837568 New energy: -10089.7041626731 LBFGS step = 0.000083757 Function value and RMS = -10089.7041626731 0.0001708806 after 4390 LBFGS steps Proposed step size: 0.0001462928 New energy: -10089.7041626908 LBFGS step = 0.000146293 Function value and RMS = -10089.7041626908 0.0001304018 after 4391 LBFGS steps Proposed step size: 0.0002142344 New energy: -10089.7041627010 LBFGS step = 0.000214234 Function value and RMS = -10089.7041627010 0.0001572732 after 4392 LBFGS steps Proposed step size: 0.0005418071 New energy: -10089.7041629208 LBFGS step = 0.000541807 Function value and RMS = -10089.7041629208 0.0001867067 after 4393 LBFGS steps Proposed step size: 0.0012170318 New energy: -10089.7041627616 LBFGS step = 0.001217032 Function value and RMS = -10089.7041627616 0.0006835517 after 4394 LBFGS steps Proposed step size: 0.0002265587 New energy: -10089.7041630121 LBFGS step = 0.000226559 Function value and RMS = -10089.7041630121 0.0001430503 after 4395 LBFGS steps Proposed step size: 0.0000464830 New energy: -10089.7041631257 LBFGS step = 0.000046483 Function value and RMS = -10089.7041631257 0.0001129225 after 4396 LBFGS steps Proposed step size: 0.0003371660 New energy: -10089.7041631779 LBFGS step = 0.000337166 Function value and RMS = -10089.7041631779 0.0001489748 after 4397 LBFGS steps Proposed step size: 0.0004795445 New energy: -10089.7041632440 LBFGS step = 0.000479544 Function value and RMS = -10089.7041632440 0.0001900057 after 4398 LBFGS steps Proposed step size: 0.0010666774 New energy: -10089.7041633483 LBFGS step = 0.001066677 Function value and RMS = -10089.7041633483 0.0003463298 after 4399 LBFGS steps Proposed step size: 0.0000512111 New energy: -10089.7041634675 LBFGS step = 0.000051211 Function value and RMS = -10089.7041634675 0.0001268450 after 4400 LBFGS steps Proposed step size: 0.0000253525 New energy: -10089.7041634852 LBFGS step = 0.000025352 Function value and RMS = -10089.7041634852 0.0001367870 after 4401 LBFGS steps Proposed step size: 0.0002315187 New energy: -10089.7041636035 LBFGS step = 0.000231519 Function value and RMS = -10089.7041636035 0.0001754270 after 4402 LBFGS steps Proposed step size: 0.0006335460 New energy: -10089.7041637022 LBFGS step = 0.000633546 Function value and RMS = -10089.7041637022 0.0004130212 after 4403 LBFGS steps Proposed step size: 0.0003696402 New energy: -10089.7041638615 LBFGS step = 0.000369640 Function value and RMS = -10089.7041638615 0.0001662848 after 4404 LBFGS steps Proposed step size: 0.0002951333 New energy: -10089.7041638559 LBFGS step = 0.000295133 Function value and RMS = -10089.7041638559 0.0001237319 after 4405 LBFGS steps Proposed step size: 0.0003901281 New energy: -10089.7041639136 LBFGS step = 0.000390128 Function value and RMS = -10089.7041639136 0.0001595747 after 4406 LBFGS steps Proposed step size: 0.0005230255 New energy: -10089.7041641017 LBFGS step = 0.000523026 Function value and RMS = -10089.7041641017 0.0002023373 after 4407 LBFGS steps Proposed step size: 0.0011229389 New energy: -10089.7041641893 LBFGS step = 0.001122939 Function value and RMS = -10089.7041641893 0.0004149701 after 4408 LBFGS steps Proposed step size: 0.0000510137 New energy: -10089.7041642861 LBFGS step = 0.000051014 Function value and RMS = -10089.7041642861 0.0001517560 after 4409 LBFGS steps Proposed step size: 0.0000402757 New energy: -10089.7041643746 LBFGS step = 0.000040276 Function value and RMS = -10089.7041643746 0.0001494988 after 4410 LBFGS steps Proposed step size: 0.0002003962 New energy: -10089.7041644473 LBFGS step = 0.000200396 Function value and RMS = -10089.7041644473 0.0001829817 after 4411 LBFGS steps Proposed step size: 0.0006491368 New energy: -10089.7041646400 LBFGS step = 0.000649137 Function value and RMS = -10089.7041646400 0.0002587301 after 4412 LBFGS steps Proposed step size: 0.0011665380 New energy: -10089.7041647686 LBFGS step = 0.001166538 Function value and RMS = -10089.7041647686 0.0003076251 after 4413 LBFGS steps Proposed step size: 0.0000838660 New energy: -10089.7041648291 LBFGS step = 0.000083866 Function value and RMS = -10089.7041648291 0.0001330531 after 4414 LBFGS steps Proposed step size: 0.0002145065 New energy: -10089.7041649576 LBFGS step = 0.000214507 Function value and RMS = -10089.7041649576 0.0001538446 after 4415 LBFGS steps Proposed step size: 0.0003532230 New energy: -10089.7041650452 LBFGS step = 0.000353223 Function value and RMS = -10089.7041650452 0.0001878588 after 4416 LBFGS steps Proposed step size: 0.0008325939 New energy: -10089.7041651197 LBFGS step = 0.000832594 Function value and RMS = -10089.7041651197 0.0004735616 after 4417 LBFGS steps Proposed step size: 0.0003259513 New energy: -10089.7041652799 LBFGS step = 0.000325951 Function value and RMS = -10089.7041652799 0.0001670245 after 4418 LBFGS steps Proposed step size: 0.0001203427 New energy: -10089.7041652231 LBFGS step = 0.000120343 Function value and RMS = -10089.7041652231 0.0001260096 after 4419 LBFGS steps Proposed step size: 0.0002857791 New energy: -10089.7041653488 LBFGS step = 0.000285779 Function value and RMS = -10089.7041653488 0.0001671628 after 4420 LBFGS steps Proposed step size: 0.0005107657 New energy: -10089.7041655574 LBFGS step = 0.000510766 Function value and RMS = -10089.7041655574 0.0002194326 after 4421 LBFGS steps Proposed step size: 0.0009875690 New energy: -10089.7041656701 LBFGS step = 0.000987569 Function value and RMS = -10089.7041656701 0.0002732639 after 4422 LBFGS steps Proposed step size: 0.0002648795 New energy: -10089.7041657958 LBFGS step = 0.000264880 Function value and RMS = -10089.7041657958 0.0001481568 after 4423 LBFGS steps Proposed step size: 0.0002401816 New energy: -10089.7041658154 LBFGS step = 0.000240182 Function value and RMS = -10089.7041658154 0.0001745804 after 4424 LBFGS steps Proposed step size: 0.0003380106 New energy: -10089.7041659681 LBFGS step = 0.000338011 Function value and RMS = -10089.7041659681 0.0002105061 after 4425 LBFGS steps Proposed step size: 0.0009431874 New energy: -10089.7041660221 LBFGS step = 0.000943187 Function value and RMS = -10089.7041660221 0.0004199367 after 4426 LBFGS steps Proposed step size: 0.0001828106 New energy: -10089.7041662354 LBFGS step = 0.000182811 Function value and RMS = -10089.7041662354 0.0001562613 after 4427 LBFGS steps Proposed step size: 0.0001642541 New energy: -10089.7041663229 LBFGS step = 0.000164254 Function value and RMS = -10089.7041663229 0.0001378373 after 4428 LBFGS steps Proposed step size: 0.0003280497 New energy: -10089.7041663481 LBFGS step = 0.000328050 Function value and RMS = -10089.7041663481 0.0001704505 after 4429 LBFGS steps Proposed step size: 0.0006328780 New energy: -10089.7041665297 LBFGS step = 0.000632878 Function value and RMS = -10089.7041665297 0.0002461100 after 4430 LBFGS steps Proposed step size: 0.0009694943 New energy: -10089.7041666238 LBFGS step = 0.000969494 Function value and RMS = -10089.7041666238 0.0002483987 after 4431 LBFGS steps Proposed step size: 0.0000926275 New energy: -10089.7041667141 LBFGS step = 0.000092627 Function value and RMS = -10089.7041667141 0.0001376030 after 4432 LBFGS steps Proposed step size: 0.0001514110 New energy: -10089.7041668035 LBFGS step = 0.000151411 Function value and RMS = -10089.7041668035 0.0001698915 after 4433 LBFGS steps Proposed step size: 0.0003123960 New energy: -10089.7041668706 LBFGS step = 0.000312396 Function value and RMS = -10089.7041668706 0.0002033878 after 4434 LBFGS steps Proposed step size: 0.0009654141 New energy: -10089.7041669879 LBFGS step = 0.000965414 Function value and RMS = -10089.7041669879 0.0003122073 after 4435 LBFGS steps Proposed step size: 0.0003905082 New energy: -10089.7041670941 LBFGS step = 0.000390508 Function value and RMS = -10089.7041670941 0.0001625711 after 4436 LBFGS steps Proposed step size: 0.0002122464 New energy: -10089.7041672198 LBFGS step = 0.000212246 Function value and RMS = -10089.7041672198 0.0001561276 after 4437 LBFGS steps Proposed step size: 0.0003631653 New energy: -10089.7041672524 LBFGS step = 0.000363165 Function value and RMS = -10089.7041672524 0.0001808244 after 4438 LBFGS steps Proposed step size: 0.0007411882 New energy: -10089.7041673493 LBFGS step = 0.000741188 Function value and RMS = -10089.7041673493 0.0004047634 after 4439 LBFGS steps Proposed step size: 0.0001194870 New energy: -10089.7041675262 LBFGS step = 0.000119487 Function value and RMS = -10089.7041675262 0.0001741618 after 4440 LBFGS steps Proposed step size: 0.0001436802 New energy: -10089.7041675225 LBFGS step = 0.000143680 Function value and RMS = -10089.7041675225 0.0001313560 after 4441 LBFGS steps Proposed step size: 0.0002322873 New energy: -10089.7041675039 LBFGS step = 0.000232287 Function value and RMS = -10089.7041675039 0.0001633619 after 4442 LBFGS steps Proposed step size: 0.0005030259 New energy: -10089.7041677451 LBFGS step = 0.000503026 Function value and RMS = -10089.7041677451 0.0001900595 after 4443 LBFGS steps Proposed step size: 0.0011211172 New energy: -10089.7041677386 LBFGS step = 0.001121117 Function value and RMS = -10089.7041677386 0.0006099973 after 4444 LBFGS steps Proposed step size: 0.0000279907 New energy: -10089.7041679528 LBFGS step = 0.000027991 Function value and RMS = -10089.7041679528 0.0001509250 after 4445 LBFGS steps Proposed step size: 0.0000431905 New energy: -10089.7041679947 LBFGS step = 0.000043191 Function value and RMS = -10089.7041679947 0.0001150375 after 4446 LBFGS steps Proposed step size: 0.0003324454 New energy: -10089.7041681251 LBFGS step = 0.000332445 Function value and RMS = -10089.7041681251 0.0001567206 after 4447 LBFGS steps Proposed step size: 0.0004625861 New energy: -10089.7041681884 LBFGS step = 0.000462586 Function value and RMS = -10089.7041681884 0.0002115045 after 4448 LBFGS steps Proposed step size: 0.0009620663 New energy: -10089.7041682983 LBFGS step = 0.000962066 Function value and RMS = -10089.7041682983 0.0002634031 after 4449 LBFGS steps Proposed step size: 0.0001035014 New energy: -10089.7041683868 LBFGS step = 0.000103501 Function value and RMS = -10089.7041683868 0.0001355323 after 4450 LBFGS steps Proposed step size: 0.0001431812 New energy: -10089.7041685153 LBFGS step = 0.000143181 Function value and RMS = -10089.7041685153 0.0001615959 after 4451 LBFGS steps Proposed step size: 0.0002903424 New energy: -10089.7041686028 LBFGS step = 0.000290342 Function value and RMS = -10089.7041686028 0.0001891066 after 4452 LBFGS steps Proposed step size: 0.0008278054 New energy: -10089.7041687071 LBFGS step = 0.000827805 Function value and RMS = -10089.7041687071 0.0004568227 after 4453 LBFGS steps Proposed step size: 0.0001008645 New energy: -10089.7041688059 LBFGS step = 0.000100864 Function value and RMS = -10089.7041688059 0.0001370616 after 4454 LBFGS steps Proposed step size: 0.0001186662 New energy: -10089.7041688757 LBFGS step = 0.000118666 Function value and RMS = -10089.7041688757 0.0001193493 after 4455 LBFGS steps Proposed step size: 0.0003138802 New energy: -10089.7041690135 LBFGS step = 0.000313880 Function value and RMS = -10089.7041690135 0.0001581296 after 4456 LBFGS steps Proposed step size: 0.0005277589 New energy: -10089.7041690135 LBFGS step = 0.000527759 Function value and RMS = -10089.7041690135 0.0002131991 after 4457 LBFGS steps Proposed step size: 0.0009027350 New energy: -10089.7041690880 LBFGS step = 0.000902735 Function value and RMS = -10089.7041690880 0.0002870352 after 4458 LBFGS steps Proposed step size: 0.0000172559 New energy: -10089.7041692520 LBFGS step = 0.000017256 Function value and RMS = -10089.7041692520 0.0001277871 after 4459 LBFGS steps Proposed step size: 0.0000232789 New energy: -10089.7041692873 LBFGS step = 0.000023279 Function value and RMS = -10089.7041692873 0.0001409355 after 4460 LBFGS steps Proposed step size: 0.0002026036 New energy: -10089.7041694177 LBFGS step = 0.000202604 Function value and RMS = -10089.7041694177 0.0001703112 after 4461 LBFGS steps Proposed step size: 0.0006843735 New energy: -10089.7041694028 LBFGS step = 0.000684373 Function value and RMS = -10089.7041694028 0.0003941004 after 4462 LBFGS steps Proposed step size: 0.0003581069 New energy: -10089.7041695211 LBFGS step = 0.000358107 Function value and RMS = -10089.7041695211 0.0001564762 after 4463 LBFGS steps Proposed step size: 0.0003148999 New energy: -10089.7041696347 LBFGS step = 0.000314900 Function value and RMS = -10089.7041696347 0.0001254499 after 4464 LBFGS steps Proposed step size: 0.0004526753 New energy: -10089.7041697633 LBFGS step = 0.000452675 Function value and RMS = -10089.7041697633 0.0001631668 after 4465 LBFGS steps Proposed step size: 0.0006032410 New energy: -10089.7041698052 LBFGS step = 0.000603241 Function value and RMS = -10089.7041698052 0.0002486161 after 4466 LBFGS steps Proposed step size: 0.0006063405 New energy: -10089.7041699262 LBFGS step = 0.000606340 Function value and RMS = -10089.7041699262 0.0001599034 after 4467 LBFGS steps Proposed step size: 0.0001312177 New energy: -10089.7041700166 LBFGS step = 0.000131218 Function value and RMS = -10089.7041700166 0.0001272402 after 4468 LBFGS steps Proposed step size: 0.0002119846 New energy: -10089.7041700678 LBFGS step = 0.000211985 Function value and RMS = -10089.7041700678 0.0002085616 after 4469 LBFGS steps Proposed step size: 0.0002762838 New energy: -10089.7041701823 LBFGS step = 0.000276284 Function value and RMS = -10089.7041701823 0.0002200282 after 4470 LBFGS steps Proposed step size: 0.0003806725 New energy: -10089.7041703034 LBFGS step = 0.000380672 Function value and RMS = -10089.7041703034 0.0001794390 after 4471 LBFGS steps Proposed step size: 0.0010181829 New energy: -10089.7041704310 LBFGS step = 0.001018183 Function value and RMS = -10089.7041704310 0.0002567033 after 4472 LBFGS steps Proposed step size: 0.0004241942 New energy: -10089.7041704739 LBFGS step = 0.000424194 Function value and RMS = -10089.7041704739 0.0002057772 after 4473 LBFGS steps Proposed step size: 0.0000956238 New energy: -10089.7041705223 LBFGS step = 0.000095624 Function value and RMS = -10089.7041705223 0.0001742154 after 4474 LBFGS steps Proposed step size: 0.0005557382 New energy: -10089.7041707039 LBFGS step = 0.000555738 Function value and RMS = -10089.7041707039 0.0002274575 after 4475 LBFGS steps Proposed step size: 0.0004253103 New energy: -10089.7041708073 LBFGS step = 0.000425310 Function value and RMS = -10089.7041708073 0.0002747703 after 4476 LBFGS steps Proposed step size: 0.0001023307 New energy: -10089.7041708967 LBFGS step = 0.000102331 Function value and RMS = -10089.7041708967 0.0001809726 after 4477 LBFGS steps Proposed step size: 0.0005909388 New energy: -10089.7041710103 LBFGS step = 0.000590939 Function value and RMS = -10089.7041710103 0.0001451621 after 4478 LBFGS steps Proposed step size: 0.0004013900 New energy: -10089.7041711072 LBFGS step = 0.000401390 Function value and RMS = -10089.7041711072 0.0001664129 after 4479 LBFGS steps Proposed step size: 0.0013097183 New energy: -10089.7041710196 LBFGS step = 0.001309718 Function value and RMS = -10089.7041710196 0.0006537817 after 4480 LBFGS steps Proposed step size: 0.0000756282 New energy: -10089.7041712552 LBFGS step = 0.000075628 Function value and RMS = -10089.7041712552 0.0001535348 after 4481 LBFGS steps Proposed step size: 0.0000155533 New energy: -10089.7041714042 LBFGS step = 0.000015553 Function value and RMS = -10089.7041714042 0.0001149121 after 4482 LBFGS steps Proposed step size: 0.0002542899 New energy: -10089.7041715020 LBFGS step = 0.000254290 Function value and RMS = -10089.7041715020 0.0001541682 after 4483 LBFGS steps Proposed step size: 0.0004837736 New energy: -10089.7041714787 LBFGS step = 0.000483774 Function value and RMS = -10089.7041714787 0.0002209095 after 4484 LBFGS steps Proposed step size: 0.0010193233 New energy: -10089.7041717507 LBFGS step = 0.001019323 Function value and RMS = -10089.7041717507 0.0002088337 after 4485 LBFGS steps Proposed step size: 0.0003200441 New energy: -10089.7041717861 LBFGS step = 0.000320044 Function value and RMS = -10089.7041717861 0.0001412208 after 4486 LBFGS steps Proposed step size: 0.0003797312 New energy: -10089.7041719193 LBFGS step = 0.000379731 Function value and RMS = -10089.7041719193 0.0001693837 after 4487 LBFGS steps Proposed step size: 0.0004262297 New energy: -10089.7041720385 LBFGS step = 0.000426230 Function value and RMS = -10089.7041720385 0.0002299429 after 4488 LBFGS steps Proposed step size: 0.0007403336 New energy: -10089.7041722285 LBFGS step = 0.000740334 Function value and RMS = -10089.7041722285 0.0001970643 after 4489 LBFGS steps Proposed step size: 0.0004167937 New energy: -10089.7041722238 LBFGS step = 0.000416794 Function value and RMS = -10089.7041722238 0.0001664951 after 4490 LBFGS steps Proposed step size: 0.0002510220 New energy: -10089.7041722564 LBFGS step = 0.000251022 Function value and RMS = -10089.7041722564 0.0001592622 after 4491 LBFGS steps Proposed step size: 0.0003735518 New energy: -10089.7041723812 LBFGS step = 0.000373552 Function value and RMS = -10089.7041723812 0.0002022408 after 4492 LBFGS steps Proposed step size: 0.0007406132 New energy: -10089.7041726047 LBFGS step = 0.000740613 Function value and RMS = -10089.7041726047 0.0002326866 after 4493 LBFGS steps Proposed step size: 0.0003193138 New energy: -10089.7041726038 LBFGS step = 0.000319314 Function value and RMS = -10089.7041726038 0.0001577893 after 4494 LBFGS steps Proposed step size: 0.0003688896 New energy: -10089.7041726820 LBFGS step = 0.000368890 Function value and RMS = -10089.7041726820 0.0001662093 after 4495 LBFGS steps Proposed step size: 0.0004038402 New energy: -10089.7041728757 LBFGS step = 0.000403840 Function value and RMS = -10089.7041728757 0.0001920042 after 4496 LBFGS steps Proposed step size: 0.0006875156 New energy: -10089.7041729521 LBFGS step = 0.000687516 Function value and RMS = -10089.7041729521 0.0001788592 after 4497 LBFGS steps Proposed step size: 0.0006761355 New energy: -10089.7041730257 LBFGS step = 0.000676136 Function value and RMS = -10089.7041730257 0.0003358402 after 4498 LBFGS steps Proposed step size: 0.0000896190 New energy: -10089.7041731216 LBFGS step = 0.000089619 Function value and RMS = -10089.7041731216 0.0001598177 after 4499 LBFGS steps Proposed step size: 0.0001014916 New energy: -10089.7041733135 LBFGS step = 0.000101492 Function value and RMS = -10089.7041733135 0.0001471296 after 4500 LBFGS steps Proposed step size: 0.0003707068 New energy: -10089.7041733367 LBFGS step = 0.000370707 Function value and RMS = -10089.7041733367 0.0001814524 after 4501 LBFGS steps Proposed step size: 0.0008134867 New energy: -10089.7041734541 LBFGS step = 0.000813487 Function value and RMS = -10089.7041734541 0.0004028481 after 4502 LBFGS steps Proposed step size: 0.0004804712 New energy: -10089.7041736012 LBFGS step = 0.000480471 Function value and RMS = -10089.7041736012 0.0001795489 after 4503 LBFGS steps Proposed step size: 0.0003903821 New energy: -10089.7041736953 LBFGS step = 0.000390382 Function value and RMS = -10089.7041736953 0.0001445922 after 4504 LBFGS steps Proposed step size: 0.0005561365 New energy: -10089.7041738490 LBFGS step = 0.000556136 Function value and RMS = -10089.7041738490 0.0001894932 after 4505 LBFGS steps Proposed step size: 0.0007813927 New energy: -10089.7041738806 LBFGS step = 0.000781393 Function value and RMS = -10089.7041738806 0.0003399997 after 4506 LBFGS steps Proposed step size: 0.0004338106 New energy: -10089.7041740716 LBFGS step = 0.000433811 Function value and RMS = -10089.7041740716 0.0001713554 after 4507 LBFGS steps Proposed step size: 0.0001915222 New energy: -10089.7041741032 LBFGS step = 0.000191522 Function value and RMS = -10089.7041741032 0.0001334940 after 4508 LBFGS steps Proposed step size: 0.0002927115 New energy: -10089.7041742252 LBFGS step = 0.000292711 Function value and RMS = -10089.7041742252 0.0001708924 after 4509 LBFGS steps Proposed step size: 0.0006038572 New energy: -10089.7041743193 LBFGS step = 0.000603857 Function value and RMS = -10089.7041743193 0.0002978695 after 4510 LBFGS steps Proposed step size: 0.0005039549 New energy: -10089.7041744292 LBFGS step = 0.000503955 Function value and RMS = -10089.7041744292 0.0001813918 after 4511 LBFGS steps Proposed step size: 0.0004580849 New energy: -10089.7041745717 LBFGS step = 0.000458085 Function value and RMS = -10089.7041745717 0.0001494078 after 4512 LBFGS steps Proposed step size: 0.0006214764 New energy: -10089.7041746415 LBFGS step = 0.000621476 Function value and RMS = -10089.7041746415 0.0002260222 after 4513 LBFGS steps Proposed step size: 0.0005960604 New energy: -10089.7041747943 LBFGS step = 0.000596060 Function value and RMS = -10089.7041747943 0.0002285931 after 4514 LBFGS steps Proposed step size: 0.0003705796 New energy: -10089.7041749461 LBFGS step = 0.000370580 Function value and RMS = -10089.7041749461 0.0001804881 after 4515 LBFGS steps Proposed step size: 0.0006879812 New energy: -10089.7041750541 LBFGS step = 0.000687981 Function value and RMS = -10089.7041750541 0.0002846591 after 4516 LBFGS steps Proposed step size: 0.0001857137 New energy: -10089.7041750653 LBFGS step = 0.000185714 Function value and RMS = -10089.7041750653 0.0001868574 after 4517 LBFGS steps Proposed step size: 0.0001027923 New energy: -10089.7041752711 LBFGS step = 0.000102792 Function value and RMS = -10089.7041752711 0.0001717125 after 4518 LBFGS steps Proposed step size: 0.0007528864 New energy: -10089.7041754238 LBFGS step = 0.000752886 Function value and RMS = -10089.7041754238 0.0002333308 after 4519 LBFGS steps Proposed step size: 0.0008902757 New energy: -10089.7041755021 LBFGS step = 0.000890276 Function value and RMS = -10089.7041755021 0.0004121590 after 4520 LBFGS steps Proposed step size: 0.0000131073 New energy: -10089.7041755775 LBFGS step = 0.000013107 Function value and RMS = -10089.7041755775 0.0001833640 after 4521 LBFGS steps Proposed step size: 0.0002592103 New energy: -10089.7041756585 LBFGS step = 0.000259210 Function value and RMS = -10089.7041756585 0.0001311509 after 4522 LBFGS steps Proposed step size: 0.0004983709 New energy: -10089.7041758057 LBFGS step = 0.000498371 Function value and RMS = -10089.7041758057 0.0001815251 after 4523 LBFGS steps Proposed step size: 0.0006733530 New energy: -10089.7041759342 LBFGS step = 0.000673353 Function value and RMS = -10089.7041759342 0.0001975089 after 4524 LBFGS steps Proposed step size: 0.0016773961 New energy: -10089.7041756231 LBFGS step = 0.001677396 Function value and RMS = -10089.7041756231 0.0008793917 after 4525 LBFGS steps Proposed step size: 0.0004458200 New energy: -10089.7041761009 LBFGS step = 0.000445820 Function value and RMS = -10089.7041761009 0.0001610466 after 4526 LBFGS steps Proposed step size: 0.0000107260 New energy: -10089.7041761819 LBFGS step = 0.000010726 Function value and RMS = -10089.7041761819 0.0001189431 after 4527 LBFGS steps Proposed step size: 0.0003548820 New energy: -10089.7041762890 LBFGS step = 0.000354882 Function value and RMS = -10089.7041762890 0.0001608592 after 4528 LBFGS steps Proposed step size: 0.0005471507 New energy: -10089.7041763905 LBFGS step = 0.000547151 Function value and RMS = -10089.7041763905 0.0002026857 after 4529 LBFGS steps Proposed step size: 0.0015843676 New energy: -10089.7041764371 LBFGS step = 0.001584368 Function value and RMS = -10089.7041764371 0.0004674934 after 4530 LBFGS steps Proposed step size: 0.0001560766 New energy: -10089.7041765945 LBFGS step = 0.000156077 Function value and RMS = -10089.7041765945 0.0001345575 after 4531 LBFGS steps Proposed step size: 0.0000094124 New energy: -10089.7041766951 LBFGS step = 0.000009412 Function value and RMS = -10089.7041766951 0.0001301286 after 4532 LBFGS steps Proposed step size: 0.0002872538 New energy: -10089.7041768255 LBFGS step = 0.000287254 Function value and RMS = -10089.7041768255 0.0001697022 after 4533 LBFGS steps Proposed step size: 0.0006967068 New energy: -10089.7041768422 LBFGS step = 0.000696707 Function value and RMS = -10089.7041768422 0.0004400713 after 4534 LBFGS steps Proposed step size: 0.0003120178 New energy: -10089.7041769251 LBFGS step = 0.000312018 Function value and RMS = -10089.7041769251 0.0001701511 after 4535 LBFGS steps Proposed step size: 0.0003059855 New energy: -10089.7041770266 LBFGS step = 0.000305986 Function value and RMS = -10089.7041770266 0.0001277994 after 4536 LBFGS steps Proposed step size: 0.0004430328 New energy: -10089.7041770946 LBFGS step = 0.000443033 Function value and RMS = -10089.7041770946 0.0001598091 after 4537 LBFGS steps Proposed step size: 0.0006323747 New energy: -10089.7041772492 LBFGS step = 0.000632375 Function value and RMS = -10089.7041772492 0.0001881942 after 4538 LBFGS steps Proposed step size: 0.0013412873 New energy: -10089.7041771980 LBFGS step = 0.001341287 Function value and RMS = -10089.7041771980 0.0006665551 after 4539 LBFGS steps Proposed step size: 0.0001880051 New energy: -10089.7041774830 LBFGS step = 0.000188005 Function value and RMS = -10089.7041774830 0.0001604532 after 4540 LBFGS steps Proposed step size: 0.0000569427 New energy: -10089.7041775007 LBFGS step = 0.000056943 Function value and RMS = -10089.7041775007 0.0001205408 after 4541 LBFGS steps Proposed step size: 0.0001966206 New energy: -10089.7041776814 LBFGS step = 0.000196621 Function value and RMS = -10089.7041776814 0.0001627111 after 4542 LBFGS steps Proposed step size: 0.0005142675 New energy: -10089.7041778266 LBFGS step = 0.000514267 Function value and RMS = -10089.7041778266 0.0002085008 after 4543 LBFGS steps Proposed step size: 0.0013785375 New energy: -10089.7041777587 LBFGS step = 0.001378538 Function value and RMS = -10089.7041777587 0.0004688689 after 4544 LBFGS steps Proposed step size: 0.0000583022 New energy: -10089.7041779961 LBFGS step = 0.000058302 Function value and RMS = -10089.7041779961 0.0001408465 after 4545 LBFGS steps Proposed step size: 0.0001406145 New energy: -10089.7041780390 LBFGS step = 0.000140614 Function value and RMS = -10089.7041780390 0.0001291758 after 4546 LBFGS steps Proposed step size: 0.0004049947 New energy: -10089.7041781526 LBFGS step = 0.000404995 Function value and RMS = -10089.7041781526 0.0001681519 after 4547 LBFGS steps Proposed step size: 0.0006498567 New energy: -10089.7041782122 LBFGS step = 0.000649857 Function value and RMS = -10089.7041782122 0.0003046112 after 4548 LBFGS steps Proposed step size: 0.0006148969 New energy: -10089.7041783538 LBFGS step = 0.000614897 Function value and RMS = -10089.7041783538 0.0001680894 after 4549 LBFGS steps Proposed step size: 0.0002818747 New energy: -10089.7041784469 LBFGS step = 0.000281875 Function value and RMS = -10089.7041784469 0.0001344738 after 4550 LBFGS steps Proposed step size: 0.0004178694 New energy: -10089.7041785643 LBFGS step = 0.000417869 Function value and RMS = -10089.7041785643 0.0001967494 after 4551 LBFGS steps Proposed step size: 0.0005742996 New energy: -10089.7041786397 LBFGS step = 0.000574300 Function value and RMS = -10089.7041786397 0.0003010678 after 4552 LBFGS steps Proposed step size: 0.0001676178 New energy: -10089.7041786965 LBFGS step = 0.000167618 Function value and RMS = -10089.7041786965 0.0001687683 after 4553 LBFGS steps Proposed step size: 0.0004178547 New energy: -10089.7041788967 LBFGS step = 0.000417855 Function value and RMS = -10089.7041788967 0.0001399709 after 4554 LBFGS steps Proposed step size: 0.0003093178 New energy: -10089.7041789079 LBFGS step = 0.000309318 Function value and RMS = -10089.7041789079 0.0001642194 after 4555 LBFGS steps Proposed step size: 0.0009253660 New energy: -10089.7041790141 LBFGS step = 0.000925366 Function value and RMS = -10089.7041790141 0.0003272025 after 4556 LBFGS steps Proposed step size: 0.0006513378 New energy: -10089.7041791463 LBFGS step = 0.000651338 Function value and RMS = -10089.7041791463 0.0001929921 after 4557 LBFGS steps Proposed step size: 0.0000297584 New energy: -10089.7041791808 LBFGS step = 0.000029758 Function value and RMS = -10089.7041791808 0.0001380085 after 4558 LBFGS steps Proposed step size: 0.0001767584 New energy: -10089.7041793354 LBFGS step = 0.000176758 Function value and RMS = -10089.7041793354 0.0001845822 after 4559 LBFGS steps Proposed step size: 0.0003772591 New energy: -10089.7041793559 LBFGS step = 0.000377259 Function value and RMS = -10089.7041793559 0.0002599071 after 4560 LBFGS steps Proposed step size: 0.0003397923 New energy: -10089.7041795217 LBFGS step = 0.000339792 Function value and RMS = -10089.7041795217 0.0001867592 after 4561 LBFGS steps Proposed step size: 0.0009161405 New energy: -10089.7041796744 LBFGS step = 0.000916140 Function value and RMS = -10089.7041796744 0.0001620660 after 4562 LBFGS steps Proposed step size: 0.0005081773 New energy: -10089.7041797237 LBFGS step = 0.000508177 Function value and RMS = -10089.7041797237 0.0002790810 after 4563 LBFGS steps Proposed step size: 0.0000908101 New energy: -10089.7041797694 LBFGS step = 0.000090810 Function value and RMS = -10089.7041797694 0.0001806333 after 4564 LBFGS steps Proposed step size: 0.0003616984 New energy: -10089.7041799147 LBFGS step = 0.000361698 Function value and RMS = -10089.7041799147 0.0001470956 after 4565 LBFGS steps Proposed step size: 0.0003019717 New energy: -10089.7041799407 LBFGS step = 0.000301972 Function value and RMS = -10089.7041799407 0.0001627723 after 4566 LBFGS steps Proposed step size: 0.0008090523 New energy: -10089.7041801652 LBFGS step = 0.000809052 Function value and RMS = -10089.7041801652 0.0002932853 after 4567 LBFGS steps Proposed step size: 0.0010787619 New energy: -10089.7041802220 LBFGS step = 0.001078762 Function value and RMS = -10089.7041802220 0.0002730050 after 4568 LBFGS steps Proposed step size: 0.0001665190 New energy: -10089.7041804045 LBFGS step = 0.000166519 Function value and RMS = -10089.7041804045 0.0001223757 after 4569 LBFGS steps Proposed step size: 0.0000152784 New energy: -10089.7041804325 LBFGS step = 0.000015278 Function value and RMS = -10089.7041804325 0.0001299322 after 4570 LBFGS steps Proposed step size: 0.0002371047 New energy: -10089.7041804353 LBFGS step = 0.000237105 Function value and RMS = -10089.7041804353 0.0001754723 after 4571 LBFGS steps Proposed step size: 0.0007699578 New energy: -10089.7041804790 LBFGS step = 0.000769958 Function value and RMS = -10089.7041804790 0.0003857977 after 4572 LBFGS steps Proposed step size: 0.0003075764 New energy: -10089.7041807668 LBFGS step = 0.000307576 Function value and RMS = -10089.7041807668 0.0001519180 after 4573 LBFGS steps Proposed step size: 0.0002896037 New energy: -10089.7041807761 LBFGS step = 0.000289604 Function value and RMS = -10089.7041807761 0.0001328667 after 4574 LBFGS steps Proposed step size: 0.0004149593 New energy: -10089.7041808404 LBFGS step = 0.000414959 Function value and RMS = -10089.7041808404 0.0001581803 after 4575 LBFGS steps Proposed step size: 0.0006230589 New energy: -10089.7041810043 LBFGS step = 0.000623059 Function value and RMS = -10089.7041810043 0.0002080103 after 4576 LBFGS steps Proposed step size: 0.0010354774 New energy: -10089.7041810304 LBFGS step = 0.001035477 Function value and RMS = -10089.7041810304 0.0003810341 after 4577 LBFGS steps Proposed step size: 0.0002426102 New energy: -10089.7041811105 LBFGS step = 0.000242610 Function value and RMS = -10089.7041811105 0.0001273676 after 4578 LBFGS steps Proposed step size: 0.0000871844 New energy: -10089.7041811701 LBFGS step = 0.000087184 Function value and RMS = -10089.7041811701 0.0001200065 after 4579 LBFGS steps Proposed step size: 0.0001184132 New energy: -10089.7041812493 LBFGS step = 0.000118413 Function value and RMS = -10089.7041812493 0.0001544567 after 4580 LBFGS steps Proposed step size: 0.0004771033 New energy: -10089.7041813666 LBFGS step = 0.000477103 Function value and RMS = -10089.7041813666 0.0001949274 after 4581 LBFGS steps Proposed step size: 0.0011701869 New energy: -10089.7041813377 LBFGS step = 0.001170187 Function value and RMS = -10089.7041813377 0.0004698989 after 4582 LBFGS steps Proposed step size: 0.0001238360 New energy: -10089.7041814588 LBFGS step = 0.000123836 Function value and RMS = -10089.7041814588 0.0001178305 after 4583 LBFGS steps Proposed step size: 0.0001040905 New energy: -10089.7041815203 LBFGS step = 0.000104091 Function value and RMS = -10089.7041815203 0.0001030347 after 4584 LBFGS steps Proposed step size: 0.0003461275 New energy: -10089.7041815994 LBFGS step = 0.000346128 Function value and RMS = -10089.7041815994 0.0001442560 after 4585 LBFGS steps Proposed step size: 0.0004144097 New energy: -10089.7041816739 LBFGS step = 0.000414410 Function value and RMS = -10089.7041816739 0.0001896344 after 4586 LBFGS steps Proposed step size: 0.0009436158 New energy: -10089.7041817242 LBFGS step = 0.000943616 Function value and RMS = -10089.7041817242 0.0003064899 after 4587 LBFGS steps Proposed step size: 0.0000788017 New energy: -10089.7041818323 LBFGS step = 0.000078802 Function value and RMS = -10089.7041818323 0.0001217318 after 4588 LBFGS steps Proposed step size: 0.0000212685 New energy: -10089.7041818919 LBFGS step = 0.000021268 Function value and RMS = -10089.7041818919 0.0001326622 after 4589 LBFGS steps Proposed step size: 0.0002076599 New energy: -10089.7041819999 LBFGS step = 0.000207660 Function value and RMS = -10089.7041819999 0.0001627068 after 4590 LBFGS steps Proposed step size: 0.0006710299 New energy: -10089.7041820176 LBFGS step = 0.000671030 Function value and RMS = -10089.7041820176 0.0003729017 after 4591 LBFGS steps Proposed step size: 0.0003923226 New energy: -10089.7041820893 LBFGS step = 0.000392323 Function value and RMS = -10089.7041820893 0.0001480417 after 4592 LBFGS steps Proposed step size: 0.0003431342 New energy: -10089.7041821731 LBFGS step = 0.000343134 Function value and RMS = -10089.7041821731 0.0001105382 after 4593 LBFGS steps Proposed step size: 0.0004188411 New energy: -10089.7041822672 LBFGS step = 0.000418841 Function value and RMS = -10089.7041822672 0.0001426420 after 4594 LBFGS steps Proposed step size: 0.0004761162 New energy: -10089.7041823622 LBFGS step = 0.000476116 Function value and RMS = -10089.7041823622 0.0001700024 after 4595 LBFGS steps Proposed step size: 0.0009565161 New energy: -10089.7041823519 LBFGS step = 0.000956516 Function value and RMS = -10089.7041823519 0.0003849321 after 4596 LBFGS steps Proposed step size: 0.0001931974 New energy: -10089.7041825363 LBFGS step = 0.000193197 Function value and RMS = -10089.7041825363 0.0001169305 after 4597 LBFGS steps Proposed step size: 0.0000970805 New energy: -10089.7041825764 LBFGS step = 0.000097081 Function value and RMS = -10089.7041825764 0.0001124599 after 4598 LBFGS steps Proposed step size: 0.0000961149 New energy: -10089.7041825624 LBFGS step = 0.000096115 Function value and RMS = -10089.7041825624 0.0001469984 after 4599 LBFGS steps Proposed step size: 0.0004582548 New energy: -10089.7041827133 LBFGS step = 0.000458255 Function value and RMS = -10089.7041827133 0.0002068744 after 4600 LBFGS steps Proposed step size: 0.0008368962 New energy: -10089.7041827952 LBFGS step = 0.000836896 Function value and RMS = -10089.7041827952 0.0002241360 after 4601 LBFGS steps Proposed step size: 0.0001004168 New energy: -10089.7041827394 LBFGS step = 0.000100417 Function value and RMS = -10089.7041827394 0.0000976095 after 4602 LBFGS steps Proposed step size: 0.0001909215 New energy: -10089.7041828772 LBFGS step = 0.000190922 Function value and RMS = -10089.7041828772 0.0001110669 after 4603 LBFGS steps Proposed step size: 0.0002294739 New energy: -10089.7041828958 LBFGS step = 0.000229474 Function value and RMS = -10089.7041828958 0.0001373636 after 4604 LBFGS steps Proposed step size: 0.0005074322 New energy: -10089.7041829135 LBFGS step = 0.000507432 Function value and RMS = -10089.7041829135 0.0003225176 after 4605 LBFGS steps Proposed step size: 0.0001535017 New energy: -10089.7041829964 LBFGS step = 0.000153502 Function value and RMS = -10089.7041829964 0.0001167187 after 4606 LBFGS steps Proposed step size: 0.0000181904 New energy: -10089.7041830858 LBFGS step = 0.000018190 Function value and RMS = -10089.7041830858 0.0000930221 after 4607 LBFGS steps Proposed step size: 0.0000999234 New energy: -10089.7041830542 LBFGS step = 0.000099923 Function value and RMS = -10089.7041830542 0.0001233030 after 4608 LBFGS steps Proposed step size: 0.0002845077 New energy: -10089.7041831668 LBFGS step = 0.000284508 Function value and RMS = -10089.7041831668 0.0001685781 after 4609 LBFGS steps Proposed step size: 0.0005606146 New energy: -10089.7041832367 LBFGS step = 0.000560615 Function value and RMS = -10089.7041832367 0.0002025838 after 4610 LBFGS steps Proposed step size: 0.0002343339 New energy: -10089.7041832590 LBFGS step = 0.000234334 Function value and RMS = -10089.7041832590 0.0001156120 after 4611 LBFGS steps Proposed step size: 0.0002404573 New energy: -10089.7041832972 LBFGS step = 0.000240457 Function value and RMS = -10089.7041832972 0.0001260112 after 4612 LBFGS steps Proposed step size: 0.0002116316 New energy: -10089.7041833987 LBFGS step = 0.000211632 Function value and RMS = -10089.7041833987 0.0001495796 after 4613 LBFGS steps Proposed step size: 0.0004913198 New energy: -10089.7041834453 LBFGS step = 0.000491320 Function value and RMS = -10089.7041834453 0.0002219354 after 4614 LBFGS steps Proposed step size: 0.0001843451 New energy: -10089.7041834695 LBFGS step = 0.000184345 Function value and RMS = -10089.7041834695 0.0001240270 after 4615 LBFGS steps Proposed step size: 0.0000887379 New energy: -10089.7041835617 LBFGS step = 0.000088738 Function value and RMS = -10089.7041835617 0.0001171392 after 4616 LBFGS steps Proposed step size: 0.0001662715 New energy: -10089.7041835422 LBFGS step = 0.000166272 Function value and RMS = -10089.7041835422 0.0001443170 after 4617 LBFGS steps Proposed step size: 0.0004039400 New energy: -10089.7041837331 LBFGS step = 0.000403940 Function value and RMS = -10089.7041837331 0.0002185064 after 4618 LBFGS steps Proposed step size: 0.0002597587 New energy: -10089.7041836996 LBFGS step = 0.000259759 Function value and RMS = -10089.7041836996 0.0001270364 after 4619 LBFGS steps Proposed step size: 0.0002743411 New energy: -10089.7041837554 LBFGS step = 0.000274341 Function value and RMS = -10089.7041837554 0.0001100285 after 4620 LBFGS steps Proposed step size: 0.0002235767 New energy: -10089.7041838123 LBFGS step = 0.000223577 Function value and RMS = -10089.7041838123 0.0001416205 after 4621 LBFGS steps Proposed step size: 0.0004169928 New energy: -10089.7041838784 LBFGS step = 0.000416993 Function value and RMS = -10089.7041838784 0.0001943396 after 4622 LBFGS steps Proposed step size: 0.0003288140 New energy: -10089.7041838923 LBFGS step = 0.000328814 Function value and RMS = -10089.7041838923 0.0001628934 after 4623 LBFGS steps Proposed step size: 0.0001111619 New energy: -10089.7041840116 LBFGS step = 0.000111162 Function value and RMS = -10089.7041840116 0.0001099200 after 4624 LBFGS steps Proposed step size: 0.0001320735 New energy: -10089.7041840879 LBFGS step = 0.000132073 Function value and RMS = -10089.7041840879 0.0001271185 after 4625 LBFGS steps Proposed step size: 0.0002341953 New energy: -10089.7041841317 LBFGS step = 0.000234195 Function value and RMS = -10089.7041841317 0.0001763873 after 4626 LBFGS steps Proposed step size: 0.0003113751 New energy: -10089.7041842183 LBFGS step = 0.000311375 Function value and RMS = -10089.7041842183 0.0001310929 after 4627 LBFGS steps Proposed step size: 0.0004563667 New energy: -10089.7041842714 LBFGS step = 0.000456367 Function value and RMS = -10089.7041842714 0.0001401830 after 4628 LBFGS steps Proposed step size: 0.0004194799 New energy: -10089.7041843366 LBFGS step = 0.000419480 Function value and RMS = -10089.7041843366 0.0002068115 after 4629 LBFGS steps Proposed step size: 0.0000118320 New energy: -10089.7041843319 LBFGS step = 0.000011832 Function value and RMS = -10089.7041843319 0.0001229546 after 4630 LBFGS steps Proposed step size: 0.0001089409 New energy: -10089.7041844055 LBFGS step = 0.000108941 Function value and RMS = -10089.7041844055 0.0001041928 after 4631 LBFGS steps Proposed step size: 0.0001757842 New energy: -10089.7041844726 LBFGS step = 0.000175784 Function value and RMS = -10089.7041844726 0.0001171237 after 4632 LBFGS steps Proposed step size: 0.0005301145 New energy: -10089.7041844251 LBFGS step = 0.000530114 Function value and RMS = -10089.7041844251 0.0003528848 after 4633 LBFGS steps Proposed step size: 0.0001165101 New energy: -10089.7041845666 LBFGS step = 0.000116510 Function value and RMS = -10089.7041845666 0.0001157504 after 4634 LBFGS steps Proposed step size: 0.0000798935 New energy: -10089.7041846588 LBFGS step = 0.000079893 Function value and RMS = -10089.7041846588 0.0000881528 after 4635 LBFGS steps Proposed step size: 0.0002105514 New energy: -10089.7041846858 LBFGS step = 0.000210551 Function value and RMS = -10089.7041846858 0.0001112587 after 4636 LBFGS steps Proposed step size: 0.0002657844 New energy: -10089.7041846691 LBFGS step = 0.000265784 Function value and RMS = -10089.7041846691 0.0001382736 after 4637 LBFGS steps Proposed step size: 0.0006623982 New energy: -10089.7041847259 LBFGS step = 0.000662398 Function value and RMS = -10089.7041847259 0.0002808608 after 4638 LBFGS steps Proposed step size: 0.0000491861 New energy: -10089.7041848125 LBFGS step = 0.000049186 Function value and RMS = -10089.7041848125 0.0000962563 after 4639 LBFGS steps Proposed step size: 0.0000241085 New energy: -10089.7041847697 LBFGS step = 0.000024108 Function value and RMS = -10089.7041847697 0.0000982864 after 4640 LBFGS steps Proposed step size: 0.0001362951 New energy: -10089.7041849243 LBFGS step = 0.000136295 Function value and RMS = -10089.7041849243 0.0001318934 after 4641 LBFGS steps Proposed step size: 0.0004348917 New energy: -10089.7041849149 LBFGS step = 0.000434892 Function value and RMS = -10089.7041849149 0.0003049947 after 4642 LBFGS steps Proposed step size: 0.0001588490 New energy: -10089.7041850174 LBFGS step = 0.000158849 Function value and RMS = -10089.7041850174 0.0001205080 after 4643 LBFGS steps Proposed step size: 0.0002036539 New energy: -10089.7041849894 LBFGS step = 0.000203654 Function value and RMS = -10089.7041849894 0.0000955899 after 4644 LBFGS steps Proposed step size: 0.0002772991 New energy: -10089.7041850043 LBFGS step = 0.000277299 Function value and RMS = -10089.7041850043 0.0001187028 after 4645 LBFGS steps Proposed step size: 0.0003928224 New energy: -10089.7041851245 LBFGS step = 0.000392822 Function value and RMS = -10089.7041851245 0.0001523891 after 4646 LBFGS steps Proposed step size: 0.0007357874 New energy: -10089.7041851589 LBFGS step = 0.000735787 Function value and RMS = -10089.7041851589 0.0003487917 after 4647 LBFGS steps Proposed step size: 0.0001647080 New energy: -10089.7041852642 LBFGS step = 0.000164708 Function value and RMS = -10089.7041852642 0.0001049250 after 4648 LBFGS steps Proposed step size: 0.0000738566 New energy: -10089.7041853052 LBFGS step = 0.000073857 Function value and RMS = -10089.7041853052 0.0000935938 after 4649 LBFGS steps Proposed step size: 0.0000566190 New energy: -10089.7041852828 LBFGS step = 0.000056619 Function value and RMS = -10089.7041852828 0.0001242646 after 4650 LBFGS steps Proposed step size: 0.0003026240 New energy: -10089.7041853508 LBFGS step = 0.000302624 Function value and RMS = -10089.7041853508 0.0001744902 after 4651 LBFGS steps Proposed step size: 0.0006581836 New energy: -10089.7041854635 LBFGS step = 0.000658184 Function value and RMS = -10089.7041854635 0.0002384931 after 4652 LBFGS steps Proposed step size: 0.0001197075 New energy: -10089.7041855650 LBFGS step = 0.000119707 Function value and RMS = -10089.7041855650 0.0001005549 after 4653 LBFGS steps Proposed step size: 0.0002002019 New energy: -10089.7041855156 LBFGS step = 0.000200202 Function value and RMS = -10089.7041855156 0.0001117818 after 4654 LBFGS steps Proposed step size: 0.0002442335 New energy: -10089.7041855697 LBFGS step = 0.000244234 Function value and RMS = -10089.7041855697 0.0001398288 after 4655 LBFGS steps Proposed step size: 0.0004597451 New energy: -10089.7041857187 LBFGS step = 0.000459745 Function value and RMS = -10089.7041857187 0.0002380821 after 4656 LBFGS steps Proposed step size: 0.0004511648 New energy: -10089.7041857513 LBFGS step = 0.000451165 Function value and RMS = -10089.7041857513 0.0001367089 after 4657 LBFGS steps Proposed step size: 0.0000227432 New energy: -10089.7041857420 LBFGS step = 0.000022743 Function value and RMS = -10089.7041857420 0.0000939377 after 4658 LBFGS steps Proposed step size: 0.0000686260 New energy: -10089.7041858556 LBFGS step = 0.000068626 Function value and RMS = -10089.7041858556 0.0001369226 after 4659 LBFGS steps Proposed step size: 0.0002416129 New energy: -10089.7041859319 LBFGS step = 0.000241613 Function value and RMS = -10089.7041859319 0.0001858230 after 4660 LBFGS steps Proposed step size: 0.0003231735 New energy: -10089.7041859413 LBFGS step = 0.000323173 Function value and RMS = -10089.7041859413 0.0001458294 after 4661 LBFGS steps Proposed step size: 0.0007349423 New energy: -10089.7041860409 LBFGS step = 0.000734942 Function value and RMS = -10089.7041860409 0.0002222082 after 4662 LBFGS steps Proposed step size: 0.0004261599 New energy: -10089.7041860716 LBFGS step = 0.000426160 Function value and RMS = -10089.7041860716 0.0001547871 after 4663 LBFGS steps Proposed step size: 0.0000350289 New energy: -10089.7041860409 LBFGS step = 0.000035029 Function value and RMS = -10089.7041860409 0.0001258906 after 4664 LBFGS steps Proposed step size: 0.0001783364 New energy: -10089.7041862374 LBFGS step = 0.000178336 Function value and RMS = -10089.7041862374 0.0001455578 after 4665 LBFGS steps Proposed step size: 0.0003935387 New energy: -10089.7041862980 LBFGS step = 0.000393539 Function value and RMS = -10089.7041862980 0.0002709505 after 4666 LBFGS steps Proposed step size: 0.0000547339 New energy: -10089.7041863184 LBFGS step = 0.000054734 Function value and RMS = -10089.7041863184 0.0001194409 after 4667 LBFGS steps Proposed step size: 0.0002147492 New energy: -10089.7041863007 LBFGS step = 0.000214749 Function value and RMS = -10089.7041863007 0.0000986366 after 4668 LBFGS steps Proposed step size: 0.0004083376 New energy: -10089.7041863194 LBFGS step = 0.000408338 Function value and RMS = -10089.7041863194 0.0001333744 after 4669 LBFGS steps Proposed step size: 0.0005103905 New energy: -10089.7041864572 LBFGS step = 0.000510391 Function value and RMS = -10089.7041864572 0.0001438835 after 4670 LBFGS steps Proposed step size: 0.0010345804 New energy: -10089.7041862765 LBFGS step = 0.001034580 Function value and RMS = -10089.7041862765 0.0006435638 after 4671 LBFGS steps Proposed step size: 0.0002866105 New energy: -10089.7041865205 LBFGS step = 0.000286611 Function value and RMS = -10089.7041865205 0.0001105966 after 4672 LBFGS steps Proposed step size: 0.0000483554 New energy: -10089.7041865382 LBFGS step = 0.000048355 Function value and RMS = -10089.7041865382 0.0000819807 after 4673 LBFGS steps Proposed step size: 0.0000830941 New energy: -10089.7041866602 LBFGS step = 0.000083094 Function value and RMS = -10089.7041866602 0.0001065448 after 4674 LBFGS steps Proposed step size: 0.0002352011 New energy: -10089.7041866537 LBFGS step = 0.000235201 Function value and RMS = -10089.7041866537 0.0001414196 after 4675 LBFGS steps Proposed step size: 0.0007425314 New energy: -10089.7041867841 LBFGS step = 0.000742531 Function value and RMS = -10089.7041867841 0.0002249184 after 4676 LBFGS steps Proposed step size: 0.0000977555 New energy: -10089.7041868642 LBFGS step = 0.000097756 Function value and RMS = -10089.7041868642 0.0000936378 after 4677 LBFGS steps Proposed step size: 0.0001104998 New energy: -10089.7041868698 LBFGS step = 0.000110500 Function value and RMS = -10089.7041868698 0.0001038843 after 4678 LBFGS steps Proposed step size: 0.0002225900 New energy: -10089.7041868549 LBFGS step = 0.000222590 Function value and RMS = -10089.7041868549 0.0001233887 after 4679 LBFGS steps Proposed step size: 0.0005131386 New energy: -10089.7041869070 LBFGS step = 0.000513139 Function value and RMS = -10089.7041869070 0.0004022783 after 4680 LBFGS steps Proposed step size: 0.0000357154 New energy: -10089.7041869899 LBFGS step = 0.000035715 Function value and RMS = -10089.7041869899 0.0001081960 after 4681 LBFGS steps Proposed step size: 0.0000585146 New energy: -10089.7041870859 LBFGS step = 0.000058515 Function value and RMS = -10089.7041870859 0.0000821338 after 4682 LBFGS steps Proposed step size: 0.0002099721 New energy: -10089.7041870682 LBFGS step = 0.000209972 Function value and RMS = -10089.7041870682 0.0001092872 after 4683 LBFGS steps Proposed step size: 0.0003549963 New energy: -10089.7041870914 LBFGS step = 0.000354996 Function value and RMS = -10089.7041870914 0.0001354188 after 4684 LBFGS steps Proposed step size: 0.0008059474 New energy: -10089.7041870467 LBFGS step = 0.000805947 Function value and RMS = -10089.7041870467 0.0003713298 after 4685 LBFGS steps Proposed step size: 0.0000226573 New energy: -10089.7041872377 LBFGS step = 0.000022657 Function value and RMS = -10089.7041872377 0.0001013312 after 4686 LBFGS steps Proposed step size: 0.0000141844 New energy: -10089.7041873699 LBFGS step = 0.000014184 Function value and RMS = -10089.7041873699 0.0000904572 after 4687 LBFGS steps Proposed step size: 0.0001864620 New energy: -10089.7041872749 LBFGS step = 0.000186462 Function value and RMS = -10089.7041872749 0.0001212538 after 4688 LBFGS steps Proposed step size: 0.0004223445 New energy: -10089.7041873373 LBFGS step = 0.000422344 Function value and RMS = -10089.7041873373 0.0002331745 after 4689 LBFGS steps Proposed step size: 0.0003995621 New energy: -10089.7041874276 LBFGS step = 0.000399562 Function value and RMS = -10089.7041874276 0.0001287761 after 4690 LBFGS steps Proposed step size: 0.0002700614 New energy: -10089.7041874966 LBFGS step = 0.000270061 Function value and RMS = -10089.7041874966 0.0000950450 after 4691 LBFGS steps Proposed step size: 0.0003328118 New energy: -10089.7041875003 LBFGS step = 0.000332812 Function value and RMS = -10089.7041875003 0.0001330582 after 4692 LBFGS steps Proposed step size: 0.0003909974 New energy: -10089.7041875338 LBFGS step = 0.000390997 Function value and RMS = -10089.7041875338 0.0001906231 after 4693 LBFGS steps Proposed step size: 0.0001399959 New energy: -10089.7041876270 LBFGS step = 0.000139996 Function value and RMS = -10089.7041876270 0.0001323086 after 4694 LBFGS steps Proposed step size: 0.0003238232 New energy: -10089.7041877387 LBFGS step = 0.000323823 Function value and RMS = -10089.7041877387 0.0001091876 after 4695 LBFGS steps Proposed step size: 0.0002199207 New energy: -10089.7041877648 LBFGS step = 0.000219921 Function value and RMS = -10089.7041877648 0.0001713515 after 4696 LBFGS steps Proposed step size: 0.0002100140 New energy: -10089.7041878309 LBFGS step = 0.000210014 Function value and RMS = -10089.7041878309 0.0001396086 after 4697 LBFGS steps Proposed step size: 0.0005942580 New energy: -10089.7041877927 LBFGS step = 0.000594258 Function value and RMS = -10089.7041877927 0.0001527873 after 4698 LBFGS steps Proposed step size: 0.0004199330 New energy: -10089.7041878784 LBFGS step = 0.000419933 Function value and RMS = -10089.7041878784 0.0002302234 after 4699 LBFGS steps Proposed step size: 0.0000663240 New energy: -10089.7041879380 LBFGS step = 0.000066324 Function value and RMS = -10089.7041879380 0.0001128724 after 4700 LBFGS steps Proposed step size: 0.0000388790 New energy: -10089.7041880367 LBFGS step = 0.000038879 Function value and RMS = -10089.7041880367 0.0000958126 after 4701 LBFGS steps Proposed step size: 0.0001887143 New energy: -10089.7041880544 LBFGS step = 0.000188714 Function value and RMS = -10089.7041880544 0.0001270345 after 4702 LBFGS steps Proposed step size: 0.0003804745 New energy: -10089.7041881019 LBFGS step = 0.000380474 Function value and RMS = -10089.7041881019 0.0001424460 after 4703 LBFGS steps Proposed step size: 0.0010317985 New energy: -10089.7041879585 LBFGS step = 0.001031799 Function value and RMS = -10089.7041879585 0.0006471036 after 4704 LBFGS steps Proposed step size: 0.0002721414 New energy: -10089.7041881951 LBFGS step = 0.000272141 Function value and RMS = -10089.7041881951 0.0001122103 after 4705 LBFGS steps Proposed step size: 0.0000383139 New energy: -10089.7041882044 LBFGS step = 0.000038314 Function value and RMS = -10089.7041882044 0.0000850876 after 4706 LBFGS steps Proposed step size: 0.0002708022 New energy: -10089.7041883245 LBFGS step = 0.000270802 Function value and RMS = -10089.7041883245 0.0001126881 after 4707 LBFGS steps Proposed step size: 0.0002944372 New energy: -10089.7041883105 LBFGS step = 0.000294437 Function value and RMS = -10089.7041883105 0.0001364939 after 4708 LBFGS steps Proposed step size: 0.0008788915 New energy: -10089.7041883050 LBFGS step = 0.000878891 Function value and RMS = -10089.7041883050 0.0003486105 after 4709 LBFGS steps Proposed step size: 0.0001497468 New energy: -10089.7041884819 LBFGS step = 0.000149747 Function value and RMS = -10089.7041884819 0.0000941722 after 4710 LBFGS steps Proposed step size: 0.0000268538 New energy: -10089.7041884614 LBFGS step = 0.000026854 Function value and RMS = -10089.7041884614 0.0000908855 after 4711 LBFGS steps Proposed step size: 0.0001550720 New energy: -10089.7041885387 LBFGS step = 0.000155072 Function value and RMS = -10089.7041885387 0.0001196880 after 4712 LBFGS steps Proposed step size: 0.0004145618 New energy: -10089.7041885583 LBFGS step = 0.000414562 Function value and RMS = -10089.7041885583 0.0003185668 after 4713 LBFGS steps Proposed step size: 0.0001729586 New energy: -10089.7041886412 LBFGS step = 0.000172959 Function value and RMS = -10089.7041886412 0.0001195607 after 4714 LBFGS steps Proposed step size: 0.0002126626 New energy: -10089.7041886719 LBFGS step = 0.000212663 Function value and RMS = -10089.7041886719 0.0000904793 after 4715 LBFGS steps Proposed step size: 0.0003222961 New energy: -10089.7041887157 LBFGS step = 0.000322296 Function value and RMS = -10089.7041887157 0.0001181720 after 4716 LBFGS steps Proposed step size: 0.0004157803 New energy: -10089.7041887734 LBFGS step = 0.000415780 Function value and RMS = -10089.7041887734 0.0001448544 after 4717 LBFGS steps Proposed step size: 0.0008699244 New energy: -10089.7041887585 LBFGS step = 0.000869924 Function value and RMS = -10089.7041887585 0.0004260027 after 4718 LBFGS steps Proposed step size: 0.0001985313 New energy: -10089.7041888619 LBFGS step = 0.000198531 Function value and RMS = -10089.7041888619 0.0001095084 after 4719 LBFGS steps Proposed step size: 0.0000830476 New energy: -10089.7041889513 LBFGS step = 0.000083048 Function value and RMS = -10089.7041889513 0.0000884988 after 4720 LBFGS steps Proposed step size: 0.0000577660 New energy: -10089.7041890034 LBFGS step = 0.000057766 Function value and RMS = -10089.7041890034 0.0001182191 after 4721 LBFGS steps Proposed step size: 0.0002670167 New energy: -10089.7041890007 LBFGS step = 0.000267017 Function value and RMS = -10089.7041890007 0.0001661128 after 4722 LBFGS steps Proposed step size: 0.0006204928 New energy: -10089.7041891199 LBFGS step = 0.000620493 Function value and RMS = -10089.7041891199 0.0001733617 after 4723 LBFGS steps Proposed step size: 0.0002249380 New energy: -10089.7041891264 LBFGS step = 0.000224938 Function value and RMS = -10089.7041891264 0.0001017069 after 4724 LBFGS steps Proposed step size: 0.0003504629 New energy: -10089.7041891981 LBFGS step = 0.000350463 Function value and RMS = -10089.7041891981 0.0001305695 after 4725 LBFGS steps Proposed step size: 0.0002569140 New energy: -10089.7041892260 LBFGS step = 0.000256914 Function value and RMS = -10089.7041892260 0.0001567618 after 4726 LBFGS steps Proposed step size: 0.0005472026 New energy: -10089.7041893676 LBFGS step = 0.000547203 Function value and RMS = -10089.7041893676 0.0001716005 after 4727 LBFGS steps Proposed step size: 0.0002256015 New energy: -10089.7041894291 LBFGS step = 0.000225601 Function value and RMS = -10089.7041894291 0.0001383212 after 4728 LBFGS steps Proposed step size: 0.0001824003 New energy: -10089.7041895268 LBFGS step = 0.000182400 Function value and RMS = -10089.7041895268 0.0001501753 after 4729 LBFGS steps Proposed step size: 0.0003064594 New energy: -10089.7041895520 LBFGS step = 0.000306459 Function value and RMS = -10089.7041895520 0.0001756642 after 4730 LBFGS steps Proposed step size: 0.0005987871 New energy: -10089.7041896731 LBFGS step = 0.000598787 Function value and RMS = -10089.7041896731 0.0001993985 after 4731 LBFGS steps Proposed step size: 0.0004210084 New energy: -10089.7041897578 LBFGS step = 0.000421008 Function value and RMS = -10089.7041897578 0.0001353192 after 4732 LBFGS steps Proposed step size: 0.0003474802 New energy: -10089.7041897895 LBFGS step = 0.000347480 Function value and RMS = -10089.7041897895 0.0001293866 after 4733 LBFGS steps Proposed step size: 0.0003071524 New energy: -10089.7041898007 LBFGS step = 0.000307152 Function value and RMS = -10089.7041898007 0.0001516519 after 4734 LBFGS steps Proposed step size: 0.0006315798 New energy: -10089.7041898500 LBFGS step = 0.000631580 Function value and RMS = -10089.7041898500 0.0002724526 after 4735 LBFGS steps Proposed step size: 0.0000331940 New energy: -10089.7041898863 LBFGS step = 0.000033194 Function value and RMS = -10089.7041898863 0.0001122787 after 4736 LBFGS steps Proposed step size: 0.0000217016 New energy: -10089.7041899916 LBFGS step = 0.000021702 Function value and RMS = -10089.7041899916 0.0001121930 after 4737 LBFGS steps Proposed step size: 0.0001775102 New energy: -10089.7041900232 LBFGS step = 0.000177510 Function value and RMS = -10089.7041900232 0.0001427476 after 4738 LBFGS steps Proposed step size: 0.0004905806 New energy: -10089.7041900354 LBFGS step = 0.000490581 Function value and RMS = -10089.7041900354 0.0002910364 after 4739 LBFGS steps Proposed step size: 0.0003663129 New energy: -10089.7041901490 LBFGS step = 0.000366313 Function value and RMS = -10089.7041901490 0.0001274038 after 4740 LBFGS steps Proposed step size: 0.0002941309 New energy: -10089.7041902924 LBFGS step = 0.000294131 Function value and RMS = -10089.7041902924 0.0001035896 after 4741 LBFGS steps Proposed step size: 0.0003433258 New energy: -10089.7041902561 LBFGS step = 0.000343326 Function value and RMS = -10089.7041902561 0.0001293951 after 4742 LBFGS steps Proposed step size: 0.0004301543 New energy: -10089.7041902840 LBFGS step = 0.000430154 Function value and RMS = -10089.7041902840 0.0002106549 after 4743 LBFGS steps Proposed step size: 0.0004373176 New energy: -10089.7041903855 LBFGS step = 0.000437318 Function value and RMS = -10089.7041903855 0.0001396217 after 4744 LBFGS steps Proposed step size: 0.0001015524 New energy: -10089.7041904572 LBFGS step = 0.000101552 Function value and RMS = -10089.7041904572 0.0001124209 after 4745 LBFGS steps Proposed step size: 0.0002617434 New energy: -10089.7041906295 LBFGS step = 0.000261743 Function value and RMS = -10089.7041906295 0.0002011982 after 4746 LBFGS steps Proposed step size: 0.0003252458 New energy: -10089.7041906649 LBFGS step = 0.000325246 Function value and RMS = -10089.7041906649 0.0002383283 after 4747 LBFGS steps Proposed step size: 0.0001609323 New energy: -10089.7041907059 LBFGS step = 0.000160932 Function value and RMS = -10089.7041907059 0.0001459308 after 4748 LBFGS steps Proposed step size: 0.0006052959 New energy: -10089.7041907888 LBFGS step = 0.000605296 Function value and RMS = -10089.7041907888 0.0001401246 after 4749 LBFGS steps Proposed step size: 0.0003215926 New energy: -10089.7041908503 LBFGS step = 0.000321593 Function value and RMS = -10089.7041908503 0.0001585488 after 4750 LBFGS steps Proposed step size: 0.0012669313 New energy: -10089.7041908698 LBFGS step = 0.001266931 Function value and RMS = -10089.7041908698 0.0004280993 after 4751 LBFGS steps Proposed step size: 0.0000317185 New energy: -10089.7041911008 LBFGS step = 0.000031718 Function value and RMS = -10089.7041911008 0.0001361979 after 4752 LBFGS steps Proposed step size: 0.0001234746 New energy: -10089.7041911641 LBFGS step = 0.000123475 Function value and RMS = -10089.7041911641 0.0001222180 after 4753 LBFGS steps Proposed step size: 0.0000952806 New energy: -10089.7041912014 LBFGS step = 0.000095281 Function value and RMS = -10089.7041912014 0.0001502893 after 4754 LBFGS steps Proposed step size: 0.0006175052 New energy: -10089.7041912219 LBFGS step = 0.000617505 Function value and RMS = -10089.7041912219 0.0003154759 after 4755 LBFGS steps Proposed step size: 0.0004385845 New energy: -10089.7041914100 LBFGS step = 0.000438584 Function value and RMS = -10089.7041914100 0.0001599925 after 4756 LBFGS steps Proposed step size: 0.0005720715 New energy: -10089.7041914547 LBFGS step = 0.000572072 Function value and RMS = -10089.7041914547 0.0001261763 after 4757 LBFGS steps Proposed step size: 0.0005991967 New energy: -10089.7041914668 LBFGS step = 0.000599197 Function value and RMS = -10089.7041914668 0.0001609666 after 4758 LBFGS steps Proposed step size: 0.0007888939 New energy: -10089.7041915264 LBFGS step = 0.000788894 Function value and RMS = -10089.7041915264 0.0002936038 after 4759 LBFGS steps Proposed step size: 0.0003798904 New energy: -10089.7041917210 LBFGS step = 0.000379890 Function value and RMS = -10089.7041917210 0.0001626492 after 4760 LBFGS steps Proposed step size: 0.0000789884 New energy: -10089.7041917769 LBFGS step = 0.000078988 Function value and RMS = -10089.7041917769 0.0001274319 after 4761 LBFGS steps Proposed step size: 0.0001454943 New energy: -10089.7041918905 LBFGS step = 0.000145494 Function value and RMS = -10089.7041918905 0.0001634429 after 4762 LBFGS steps Proposed step size: 0.0004392865 New energy: -10089.7041918961 LBFGS step = 0.000439287 Function value and RMS = -10089.7041918961 0.0002402444 after 4763 LBFGS steps Proposed step size: 0.0003667950 New energy: -10089.7041919818 LBFGS step = 0.000366795 Function value and RMS = -10089.7041919818 0.0001472865 after 4764 LBFGS steps Proposed step size: 0.0006780052 New energy: -10089.7041920982 LBFGS step = 0.000678005 Function value and RMS = -10089.7041920982 0.0001376861 after 4765 LBFGS steps Proposed step size: 0.0005566560 New energy: -10089.7041921746 LBFGS step = 0.000556656 Function value and RMS = -10089.7041921746 0.0001826593 after 4766 LBFGS steps Proposed step size: 0.0009114414 New energy: -10089.7041923180 LBFGS step = 0.000911441 Function value and RMS = -10089.7041923180 0.0001924200 after 4767 LBFGS steps Proposed step size: 0.0005553846 New energy: -10089.7041923935 LBFGS step = 0.000555385 Function value and RMS = -10089.7041923935 0.0001750565 after 4768 LBFGS steps Proposed step size: 0.0004306300 New energy: -10089.7041924736 LBFGS step = 0.000430630 Function value and RMS = -10089.7041924736 0.0001899659 after 4769 LBFGS steps Proposed step size: 0.0001288753 New energy: -10089.7041926039 LBFGS step = 0.000128875 Function value and RMS = -10089.7041926039 0.0001625870 after 4770 LBFGS steps Proposed step size: 0.0002116089 New energy: -10089.7041926431 LBFGS step = 0.000211609 Function value and RMS = -10089.7041926431 0.0001556861 after 4771 LBFGS steps Proposed step size: 0.0009619158 New energy: -10089.7041926617 LBFGS step = 0.000961916 Function value and RMS = -10089.7041926617 0.0003635274 after 4772 LBFGS steps Proposed step size: 0.0004245578 New energy: -10089.7041928386 LBFGS step = 0.000424558 Function value and RMS = -10089.7041928386 0.0001452235 after 4773 LBFGS steps Proposed step size: 0.0003649287 New energy: -10089.7041928321 LBFGS step = 0.000364929 Function value and RMS = -10089.7041928321 0.0001387632 after 4774 LBFGS steps Proposed step size: 0.0007045446 New energy: -10089.7041929830 LBFGS step = 0.000704545 Function value and RMS = -10089.7041929830 0.0001749250 after 4775 LBFGS steps Proposed step size: 0.0007799268 New energy: -10089.7041930640 LBFGS step = 0.000779927 Function value and RMS = -10089.7041930640 0.0003139339 after 4776 LBFGS steps Proposed step size: 0.0006307497 New energy: -10089.7041931944 LBFGS step = 0.000630750 Function value and RMS = -10089.7041931944 0.0001720466 after 4777 LBFGS steps Proposed step size: 0.0002512575 New energy: -10089.7041932773 LBFGS step = 0.000251258 Function value and RMS = -10089.7041932773 0.0001412101 after 4778 LBFGS steps Proposed step size: 0.0003633812 New energy: -10089.7041934133 LBFGS step = 0.000363381 Function value and RMS = -10089.7041934133 0.0002128580 after 4779 LBFGS steps Proposed step size: 0.0007211543 New energy: -10089.7041935241 LBFGS step = 0.000721154 Function value and RMS = -10089.7041935241 0.0003043797 after 4780 LBFGS steps Proposed step size: 0.0004014956 New energy: -10089.7041936275 LBFGS step = 0.000401496 Function value and RMS = -10089.7041936275 0.0001851586 after 4781 LBFGS steps Proposed step size: 0.0009278760 New energy: -10089.7041938128 LBFGS step = 0.000927876 Function value and RMS = -10089.7041938128 0.0001663767 after 4782 LBFGS steps Proposed step size: 0.0006075780 New energy: -10089.7041938407 LBFGS step = 0.000607578 Function value and RMS = -10089.7041938407 0.0001985062 after 4783 LBFGS steps Proposed step size: 0.0014597512 New energy: -10089.7041940028 LBFGS step = 0.001459751 Function value and RMS = -10089.7041940028 0.0002966146 after 4784 LBFGS steps Proposed step size: 0.0004951360 New energy: -10089.7041940978 LBFGS step = 0.000495136 Function value and RMS = -10089.7041940978 0.0002022613 after 4785 LBFGS steps Proposed step size: 0.0000718592 New energy: -10089.7041942738 LBFGS step = 0.000071859 Function value and RMS = -10089.7041942738 0.0001778423 after 4786 LBFGS steps Proposed step size: 0.0002720739 New energy: -10089.7041943707 LBFGS step = 0.000272074 Function value and RMS = -10089.7041943707 0.0002118357 after 4787 LBFGS steps Proposed step size: 0.0008416665 New energy: -10089.7041945020 LBFGS step = 0.000841666 Function value and RMS = -10089.7041945020 0.0002913468 after 4788 LBFGS steps Proposed step size: 0.0006758008 New energy: -10089.7041946314 LBFGS step = 0.000675801 Function value and RMS = -10089.7041946314 0.0001886443 after 4789 LBFGS steps Proposed step size: 0.0010398740 New energy: -10089.7041947572 LBFGS step = 0.001039874 Function value and RMS = -10089.7041947572 0.0001792380 after 4790 LBFGS steps Proposed step size: 0.0006779601 New energy: -10089.7041948186 LBFGS step = 0.000677960 Function value and RMS = -10089.7041948186 0.0002136088 after 4791 LBFGS steps Proposed step size: 0.0009735599 New energy: -10089.7041949565 LBFGS step = 0.000973560 Function value and RMS = -10089.7041949565 0.0002236608 after 4792 LBFGS steps Proposed step size: 0.0010877666 New energy: -10089.7041950328 LBFGS step = 0.001087767 Function value and RMS = -10089.7041950328 0.0004002258 after 4793 LBFGS steps Proposed step size: 0.0000640285 New energy: -10089.7041952377 LBFGS step = 0.000064028 Function value and RMS = -10089.7041952377 0.0001704003 after 4794 LBFGS steps Proposed step size: 0.0000237173 New energy: -10089.7041953243 LBFGS step = 0.000023717 Function value and RMS = -10089.7041953243 0.0001593766 after 4795 LBFGS steps Proposed step size: 0.0004442063 New energy: -10089.7041954137 LBFGS step = 0.000444206 Function value and RMS = -10089.7041954137 0.0002019485 after 4796 LBFGS steps Proposed step size: 0.0013097853 New energy: -10089.7041955814 LBFGS step = 0.001309785 Function value and RMS = -10089.7041955814 0.0003684291 after 4797 LBFGS steps Proposed step size: 0.0013535653 New energy: -10089.7041957732 LBFGS step = 0.001353565 Function value and RMS = -10089.7041957732 0.0001979456 after 4798 LBFGS steps Proposed step size: 0.0007053683 New energy: -10089.7041958645 LBFGS step = 0.000705368 Function value and RMS = -10089.7041958645 0.0001555172 after 4799 LBFGS steps Proposed step size: 0.0011236041 New energy: -10089.7041960349 LBFGS step = 0.001123604 Function value and RMS = -10089.7041960349 0.0002457894 after 4800 LBFGS steps Proposed step size: 0.0008090764 New energy: -10089.7041960638 LBFGS step = 0.000809076 Function value and RMS = -10089.7041960638 0.0003006115 after 4801 LBFGS steps Proposed step size: 0.0002579162 New energy: -10089.7041962584 LBFGS step = 0.000257916 Function value and RMS = -10089.7041962584 0.0002077520 after 4802 LBFGS steps Proposed step size: 0.0006461846 New energy: -10089.7041964605 LBFGS step = 0.000646185 Function value and RMS = -10089.7041964605 0.0002050707 after 4803 LBFGS steps Proposed step size: 0.0005896903 New energy: -10089.7041965378 LBFGS step = 0.000589690 Function value and RMS = -10089.7041965378 0.0002559764 after 4804 LBFGS steps Proposed step size: 0.0007444358 New energy: -10089.7041966282 LBFGS step = 0.000744436 Function value and RMS = -10089.7041966282 0.0002308502 after 4805 LBFGS steps Proposed step size: 0.0024031524 New energy: -10089.7041968498 LBFGS step = 0.002403152 Function value and RMS = -10089.7041968498 0.0005034589 after 4806 LBFGS steps Proposed step size: 0.0010835885 New energy: -10089.7041969933 LBFGS step = 0.001083588 Function value and RMS = -10089.7041969933 0.0001991656 after 4807 LBFGS steps Proposed step size: 0.0002318554 New energy: -10089.7041971898 LBFGS step = 0.000231855 Function value and RMS = -10089.7041971898 0.0001585902 after 4808 LBFGS steps Proposed step size: 0.0002582377 New energy: -10089.7041973304 LBFGS step = 0.000258238 Function value and RMS = -10089.7041973304 0.0002437443 after 4809 LBFGS steps Proposed step size: 0.0014315438 New energy: -10089.7041974999 LBFGS step = 0.001431544 Function value and RMS = -10089.7041974999 0.0004070651 after 4810 LBFGS steps Proposed step size: 0.0003620545 New energy: -10089.7041975856 LBFGS step = 0.000362055 Function value and RMS = -10089.7041975856 0.0001896310 after 4811 LBFGS steps Proposed step size: 0.0010020546 New energy: -10089.7041977299 LBFGS step = 0.001002055 Function value and RMS = -10089.7041977299 0.0001625729 after 4812 LBFGS steps Proposed step size: 0.0009629966 New energy: -10089.7041978650 LBFGS step = 0.000962997 Function value and RMS = -10089.7041978650 0.0001912424 after 4813 LBFGS steps Proposed step size: 0.0015534370 New energy: -10089.7041980503 LBFGS step = 0.001553437 Function value and RMS = -10089.7041980503 0.0004459066 after 4814 LBFGS steps Proposed step size: 0.0010880121 New energy: -10089.7041982645 LBFGS step = 0.001088012 Function value and RMS = -10089.7041982645 0.0001756892 after 4815 LBFGS steps Proposed step size: 0.0001317446 New energy: -10089.7041982971 LBFGS step = 0.000131745 Function value and RMS = -10089.7041982971 0.0001407216 after 4816 LBFGS steps Proposed step size: 0.0000433822 New energy: -10089.7041984135 LBFGS step = 0.000043382 Function value and RMS = -10089.7041984135 0.0001932892 after 4817 LBFGS steps Proposed step size: 0.0008613260 New energy: -10089.7041985793 LBFGS step = 0.000861326 Function value and RMS = -10089.7041985793 0.0004200791 after 4818 LBFGS steps Proposed step size: 0.0003432948 New energy: -10089.7041987097 LBFGS step = 0.000343295 Function value and RMS = -10089.7041987097 0.0002104912 after 4819 LBFGS steps Proposed step size: 0.0010065031 New energy: -10089.7041988047 LBFGS step = 0.001006503 Function value and RMS = -10089.7041988047 0.0001618077 after 4820 LBFGS steps Proposed step size: 0.0009167771 New energy: -10089.7041989192 LBFGS step = 0.000916777 Function value and RMS = -10089.7041989192 0.0001878251 after 4821 LBFGS steps Proposed step size: 0.0015515295 New energy: -10089.7041992033 LBFGS step = 0.001551529 Function value and RMS = -10089.7041992033 0.0002487498 after 4822 LBFGS steps Proposed step size: 0.0029916536 New energy: -10089.7041990943 LBFGS step = 0.002991654 Function value and RMS = -10089.7041990943 0.0007244521 after 4823 LBFGS steps Proposed step size: 0.0010656508 New energy: -10089.7041994911 LBFGS step = 0.001065651 Function value and RMS = -10089.7041994911 0.0001662549 after 4824 LBFGS steps Proposed step size: 0.0002989974 New energy: -10089.7041995535 LBFGS step = 0.000298997 Function value and RMS = -10089.7041995535 0.0001438502 after 4825 LBFGS steps Proposed step size: 0.0000875917 New energy: -10089.7041997053 LBFGS step = 0.000087592 Function value and RMS = -10089.7041997053 0.0001922951 after 4826 LBFGS steps Proposed step size: 0.0008228655 New energy: -10089.7041998254 LBFGS step = 0.000822866 Function value and RMS = -10089.7041998254 0.0003861918 after 4827 LBFGS steps Proposed step size: 0.0011532322 New energy: -10089.7041999772 LBFGS step = 0.001153232 Function value and RMS = -10089.7041999772 0.0002142033 after 4828 LBFGS steps Proposed step size: 0.0013633781 New energy: -10089.7042000769 LBFGS step = 0.001363378 Function value and RMS = -10089.7042000769 0.0001722974 after 4829 LBFGS steps Proposed step size: 0.0015108091 New energy: -10089.7042002948 LBFGS step = 0.001510809 Function value and RMS = -10089.7042002948 0.0002364993 after 4830 LBFGS steps Proposed step size: 0.0019373485 New energy: -10089.7042004941 LBFGS step = 0.001937348 Function value and RMS = -10089.7042004941 0.0003732217 after 4831 LBFGS steps Proposed step size: 0.0002782202 New energy: -10089.7042006096 LBFGS step = 0.000278220 Function value and RMS = -10089.7042006096 0.0002223217 after 4832 LBFGS steps Proposed step size: 0.0000690789 New energy: -10089.7042008201 LBFGS step = 0.000069079 Function value and RMS = -10089.7042008201 0.0001909587 after 4833 LBFGS steps Proposed step size: 0.0003118704 New energy: -10089.7042008862 LBFGS step = 0.000311870 Function value and RMS = -10089.7042008862 0.0002227609 after 4834 LBFGS steps Proposed step size: 0.0012773357 New energy: -10089.7042010725 LBFGS step = 0.001277336 Function value and RMS = -10089.7042010725 0.0003946200 after 4835 LBFGS steps Proposed step size: 0.0008696845 New energy: -10089.7042012969 LBFGS step = 0.000869684 Function value and RMS = -10089.7042012969 0.0002089549 after 4836 LBFGS steps Proposed step size: 0.0008328448 New energy: -10089.7042014105 LBFGS step = 0.000832845 Function value and RMS = -10089.7042014105 0.0001905645 after 4837 LBFGS steps Proposed step size: 0.0011154540 New energy: -10089.7042016052 LBFGS step = 0.001115454 Function value and RMS = -10089.7042016052 0.0002216126 after 4838 LBFGS steps Proposed step size: 0.0016563917 New energy: -10089.7042017607 LBFGS step = 0.001656392 Function value and RMS = -10089.7042017607 0.0004433265 after 4839 LBFGS steps Proposed step size: 0.0001722305 New energy: -10089.7042018520 LBFGS step = 0.000172231 Function value and RMS = -10089.7042018520 0.0002035652 after 4840 LBFGS steps Proposed step size: 0.0000820524 New energy: -10089.7042020001 LBFGS step = 0.000082052 Function value and RMS = -10089.7042020001 0.0001677208 after 4841 LBFGS steps Proposed step size: 0.0002875302 New energy: -10089.7042020764 LBFGS step = 0.000287530 Function value and RMS = -10089.7042020764 0.0001922789 after 4842 LBFGS steps Proposed step size: 0.0010702191 New energy: -10089.7042023521 LBFGS step = 0.001070219 Function value and RMS = -10089.7042023521 0.0002672353 after 4843 LBFGS steps Proposed step size: 0.0020507943 New energy: -10089.7042024368 LBFGS step = 0.002050794 Function value and RMS = -10089.7042024368 0.0004790103 after 4844 LBFGS steps Proposed step size: 0.0000426978 New energy: -10089.7042025877 LBFGS step = 0.000042698 Function value and RMS = -10089.7042025877 0.0001653994 after 4845 LBFGS steps Proposed step size: 0.0002392841 New energy: -10089.7042026408 LBFGS step = 0.000239284 Function value and RMS = -10089.7042026408 0.0001606450 after 4846 LBFGS steps Proposed step size: 0.0006541835 New energy: -10089.7042028159 LBFGS step = 0.000654184 Function value and RMS = -10089.7042028159 0.0002084228 after 4847 LBFGS steps Proposed step size: 0.0013110599 New energy: -10089.7042029435 LBFGS step = 0.001311060 Function value and RMS = -10089.7042029435 0.0004164429 after 4848 LBFGS steps Proposed step size: 0.0010439857 New energy: -10089.7042031558 LBFGS step = 0.001043986 Function value and RMS = -10089.7042031558 0.0002038715 after 4849 LBFGS steps Proposed step size: 0.0003341731 New energy: -10089.7042033197 LBFGS step = 0.000334173 Function value and RMS = -10089.7042033197 0.0001550180 after 4850 LBFGS steps Proposed step size: 0.0005543708 New energy: -10089.7042034836 LBFGS step = 0.000554371 Function value and RMS = -10089.7042034836 0.0002128959 after 4851 LBFGS steps Proposed step size: 0.0007739400 New energy: -10089.7042035507 LBFGS step = 0.000773940 Function value and RMS = -10089.7042035507 0.0003052739 after 4852 LBFGS steps Proposed step size: 0.0005204687 New energy: -10089.7042036485 LBFGS step = 0.000520469 Function value and RMS = -10089.7042036485 0.0002102447 after 4853 LBFGS steps Proposed step size: 0.0010679845 New energy: -10089.7042039018 LBFGS step = 0.001067985 Function value and RMS = -10089.7042039018 0.0001820511 after 4854 LBFGS steps Proposed step size: 0.0007296912 New energy: -10089.7042039633 LBFGS step = 0.000729691 Function value and RMS = -10089.7042039633 0.0002948697 after 4855 LBFGS steps Proposed step size: 0.0004564608 New energy: -10089.7042040015 LBFGS step = 0.000456461 Function value and RMS = -10089.7042040015 0.0002175392 after 4856 LBFGS steps Proposed step size: 0.0010573298 New energy: -10089.7042042725 LBFGS step = 0.001057330 Function value and RMS = -10089.7042042725 0.0001857923 after 4857 LBFGS steps Proposed step size: 0.0008397432 New energy: -10089.7042044355 LBFGS step = 0.000839743 Function value and RMS = -10089.7042044355 0.0003084797 after 4858 LBFGS steps Proposed step size: 0.0004004740 New energy: -10089.7042045575 LBFGS step = 0.000400474 Function value and RMS = -10089.7042045575 0.0002170305 after 4859 LBFGS steps Proposed step size: 0.0007541417 New energy: -10089.7042046990 LBFGS step = 0.000754142 Function value and RMS = -10089.7042046990 0.0001804081 after 4860 LBFGS steps Proposed step size: 0.0008931306 New energy: -10089.7042047903 LBFGS step = 0.000893131 Function value and RMS = -10089.7042047903 0.0002765291 after 4861 LBFGS steps Proposed step size: 0.0007862493 New energy: -10089.7042049496 LBFGS step = 0.000786249 Function value and RMS = -10089.7042049496 0.0001998343 after 4862 LBFGS steps Proposed step size: 0.0008080999 New energy: -10089.7042050930 LBFGS step = 0.000808100 Function value and RMS = -10089.7042050930 0.0001930641 after 4863 LBFGS steps Proposed step size: 0.0011170548 New energy: -10089.7042052606 LBFGS step = 0.001117055 Function value and RMS = -10089.7042052606 0.0003150518 after 4864 LBFGS steps Proposed step size: 0.0004065813 New energy: -10089.7042054245 LBFGS step = 0.000406581 Function value and RMS = -10089.7042054245 0.0002036967 after 4865 LBFGS steps Proposed step size: 0.0003211378 New energy: -10089.7042055503 LBFGS step = 0.000321138 Function value and RMS = -10089.7042055503 0.0001882112 after 4866 LBFGS steps Proposed step size: 0.0006564490 New energy: -10089.7042056452 LBFGS step = 0.000656449 Function value and RMS = -10089.7042056452 0.0002258663 after 4867 LBFGS steps Proposed step size: 0.0012513755 New energy: -10089.7042058231 LBFGS step = 0.001251375 Function value and RMS = -10089.7042058231 0.0003967869 after 4868 LBFGS steps Proposed step size: 0.0004354978 New energy: -10089.7042059246 LBFGS step = 0.000435498 Function value and RMS = -10089.7042059246 0.0002002732 after 4869 LBFGS steps Proposed step size: 0.0005192012 New energy: -10089.7042060783 LBFGS step = 0.000519201 Function value and RMS = -10089.7042060783 0.0001755804 after 4870 LBFGS steps Proposed step size: 0.0005743820 New energy: -10089.7042062124 LBFGS step = 0.000574382 Function value and RMS = -10089.7042062124 0.0002065602 after 4871 LBFGS steps Proposed step size: 0.0013015795 New energy: -10089.7042063344 LBFGS step = 0.001301580 Function value and RMS = -10089.7042063344 0.0004319421 after 4872 LBFGS steps Proposed step size: 0.0006023290 New energy: -10089.7042065701 LBFGS step = 0.000602329 Function value and RMS = -10089.7042065701 0.0001971838 after 4873 LBFGS steps Proposed step size: 0.0002752389 New energy: -10089.7042065952 LBFGS step = 0.000275239 Function value and RMS = -10089.7042065952 0.0001641430 after 4874 LBFGS steps Proposed step size: 0.0004947109 New energy: -10089.7042068029 LBFGS step = 0.000494711 Function value and RMS = -10089.7042068029 0.0001984505 after 4875 LBFGS steps Proposed step size: 0.0010042257 New energy: -10089.7042068914 LBFGS step = 0.001004226 Function value and RMS = -10089.7042068914 0.0003865108 after 4876 LBFGS steps Proposed step size: 0.0006030006 New energy: -10089.7042071689 LBFGS step = 0.000603001 Function value and RMS = -10089.7042071689 0.0002025639 after 4877 LBFGS steps Proposed step size: 0.0005751848 New energy: -10089.7042072052 LBFGS step = 0.000575185 Function value and RMS = -10089.7042072052 0.0001598179 after 4878 LBFGS steps Proposed step size: 0.0005985271 New energy: -10089.7042073421 LBFGS step = 0.000598527 Function value and RMS = -10089.7042073421 0.0001889140 after 4879 LBFGS steps Proposed step size: 0.0010742403 New energy: -10089.7042074772 LBFGS step = 0.001074240 Function value and RMS = -10089.7042074772 0.0003406246 after 4880 LBFGS steps Proposed step size: 0.0008829395 New energy: -10089.7042076588 LBFGS step = 0.000882940 Function value and RMS = -10089.7042076588 0.0002140085 after 4881 LBFGS steps Proposed step size: 0.0003797132 New energy: -10089.7042077808 LBFGS step = 0.000379713 Function value and RMS = -10089.7042077808 0.0001739676 after 4882 LBFGS steps Proposed step size: 0.0006312562 New energy: -10089.7042078963 LBFGS step = 0.000631256 Function value and RMS = -10089.7042078963 0.0002712633 after 4883 LBFGS steps Proposed step size: 0.0006617907 New energy: -10089.7042080555 LBFGS step = 0.000661791 Function value and RMS = -10089.7042080555 0.0002629121 after 4884 LBFGS steps Proposed step size: 0.0006243198 New energy: -10089.7042082315 LBFGS step = 0.000624320 Function value and RMS = -10089.7042082315 0.0002276204 after 4885 LBFGS steps Proposed step size: 0.0017129453 New energy: -10089.7042084318 LBFGS step = 0.001712945 Function value and RMS = -10089.7042084318 0.0003977384 after 4886 LBFGS steps Proposed step size: 0.0007438063 New energy: -10089.7042086031 LBFGS step = 0.000743806 Function value and RMS = -10089.7042086031 0.0002488708 after 4887 LBFGS steps Proposed step size: 0.0000554442 New energy: -10089.7042086739 LBFGS step = 0.000055444 Function value and RMS = -10089.7042086739 0.0001978089 after 4888 LBFGS steps Proposed step size: 0.0008604716 New energy: -10089.7042089198 LBFGS step = 0.000860472 Function value and RMS = -10089.7042089198 0.0002441834 after 4889 LBFGS steps Proposed step size: 0.0011207847 New energy: -10089.7042090176 LBFGS step = 0.001120785 Function value and RMS = -10089.7042090176 0.0003977364 after 4890 LBFGS steps Proposed step size: 0.0000701823 New energy: -10089.7042091954 LBFGS step = 0.000070182 Function value and RMS = -10089.7042091954 0.0002080340 after 4891 LBFGS steps Proposed step size: 0.0005249736 New energy: -10089.7042092988 LBFGS step = 0.000524974 Function value and RMS = -10089.7042092988 0.0001545111 after 4892 LBFGS steps Proposed step size: 0.0007308138 New energy: -10089.7042093826 LBFGS step = 0.000730814 Function value and RMS = -10089.7042093826 0.0002109501 after 4893 LBFGS steps Proposed step size: 0.0010950430 New energy: -10089.7042095494 LBFGS step = 0.001095043 Function value and RMS = -10089.7042095494 0.0002215722 after 4894 LBFGS steps Proposed step size: 0.0022747319 New energy: -10089.7042090697 LBFGS step = 0.002274732 Function value and RMS = -10089.7042090697 0.0011525229 after 4895 LBFGS steps Proposed step size: 0.0003757319 New energy: -10089.7042098856 LBFGS step = 0.000375732 Function value and RMS = -10089.7042098856 0.0002085813 after 4896 LBFGS steps Proposed step size: 0.0000213866 New energy: -10089.7042099405 LBFGS step = 0.000021387 Function value and RMS = -10089.7042099405 0.0001432630 after 4897 LBFGS steps Proposed step size: 0.0005912507 New energy: -10089.7042101910 LBFGS step = 0.000591251 Function value and RMS = -10089.7042101910 0.0001762753 after 4898 LBFGS steps Proposed step size: 0.0008350681 New energy: -10089.7042102423 LBFGS step = 0.000835068 Function value and RMS = -10089.7042102423 0.0002562791 after 4899 LBFGS steps Proposed step size: 0.0014080395 New energy: -10089.7042105040 LBFGS step = 0.001408039 Function value and RMS = -10089.7042105040 0.0002063879 after 4900 LBFGS steps Proposed step size: 0.0004731776 New energy: -10089.7042106520 LBFGS step = 0.000473178 Function value and RMS = -10089.7042106520 0.0002017352 after 4901 LBFGS steps Proposed step size: 0.0006576044 New energy: -10089.7042108234 LBFGS step = 0.000657604 Function value and RMS = -10089.7042108234 0.0002118476 after 4902 LBFGS steps Proposed step size: 0.0006595537 New energy: -10089.7042109668 LBFGS step = 0.000659554 Function value and RMS = -10089.7042109668 0.0002581932 after 4903 LBFGS steps Proposed step size: 0.0008906989 New energy: -10089.7042110935 LBFGS step = 0.000890699 Function value and RMS = -10089.7042110935 0.0002095994 after 4904 LBFGS steps Proposed step size: 0.0007253242 New energy: -10089.7042113133 LBFGS step = 0.000725324 Function value and RMS = -10089.7042113133 0.0001875807 after 4905 LBFGS steps Proposed step size: 0.0007487961 New energy: -10089.7042114083 LBFGS step = 0.000748796 Function value and RMS = -10089.7042114083 0.0002133887 after 4906 LBFGS steps Proposed step size: 0.0011086567 New energy: -10089.7042114949 LBFGS step = 0.001108657 Function value and RMS = -10089.7042114949 0.0002969602 after 4907 LBFGS steps Proposed step size: 0.0004706531 New energy: -10089.7042116364 LBFGS step = 0.000470653 Function value and RMS = -10089.7042116364 0.0001749281 after 4908 LBFGS steps Proposed step size: 0.0005559195 New energy: -10089.7042117771 LBFGS step = 0.000555920 Function value and RMS = -10089.7042117771 0.0001765665 after 4909 LBFGS steps Proposed step size: 0.0005849976 New energy: -10089.7042118944 LBFGS step = 0.000584998 Function value and RMS = -10089.7042118944 0.0002295056 after 4910 LBFGS steps Proposed step size: 0.0011234944 New energy: -10089.7042120351 LBFGS step = 0.001123494 Function value and RMS = -10089.7042120351 0.0002388716 after 4911 LBFGS steps Proposed step size: 0.0010430123 New energy: -10089.7042123014 LBFGS step = 0.001043012 Function value and RMS = -10089.7042123014 0.0002330733 after 4912 LBFGS steps Proposed step size: 0.0009048445 New energy: -10089.7042124104 LBFGS step = 0.000904845 Function value and RMS = -10089.7042124104 0.0002037477 after 4913 LBFGS steps Proposed step size: 0.0008706553 New energy: -10089.7042125911 LBFGS step = 0.000870655 Function value and RMS = -10089.7042125911 0.0002458101 after 4914 LBFGS steps Proposed step size: 0.0012276050 New energy: -10089.7042127494 LBFGS step = 0.001227605 Function value and RMS = -10089.7042127494 0.0003908191 after 4915 LBFGS steps Proposed step size: 0.0000930582 New energy: -10089.7042128555 LBFGS step = 0.000093058 Function value and RMS = -10089.7042128555 0.0001737671 after 4916 LBFGS steps Proposed step size: 0.0002882666 New energy: -10089.7042129561 LBFGS step = 0.000288267 Function value and RMS = -10089.7042129561 0.0001773874 after 4917 LBFGS steps Proposed step size: 0.0005605119 New energy: -10089.7042130418 LBFGS step = 0.000560512 Function value and RMS = -10089.7042130418 0.0002093574 after 4918 LBFGS steps Proposed step size: 0.0013387768 New energy: -10089.7042131955 LBFGS step = 0.001338777 Function value and RMS = -10089.7042131955 0.0003753978 after 4919 LBFGS steps Proposed step size: 0.0017402540 New energy: -10089.7042134637 LBFGS step = 0.001740254 Function value and RMS = -10089.7042134637 0.0002583565 after 4920 LBFGS steps Proposed step size: 0.0000673073 New energy: -10089.7042135792 LBFGS step = 0.000067307 Function value and RMS = -10089.7042135792 0.0001551643 after 4921 LBFGS steps Proposed step size: 0.0003293439 New energy: -10089.7042137021 LBFGS step = 0.000329344 Function value and RMS = -10089.7042137021 0.0001934324 after 4922 LBFGS steps Proposed step size: 0.0006620806 New energy: -10089.7042138400 LBFGS step = 0.000662081 Function value and RMS = -10089.7042138400 0.0002598845 after 4923 LBFGS steps Proposed step size: 0.0010697488 New energy: -10089.7042140048 LBFGS step = 0.001069749 Function value and RMS = -10089.7042140048 0.0002064597 after 4924 LBFGS steps Proposed step size: 0.0011617517 New energy: -10089.7042140858 LBFGS step = 0.001161752 Function value and RMS = -10089.7042140858 0.0003359958 after 4925 LBFGS steps Proposed step size: 0.0007181480 New energy: -10089.7042143149 LBFGS step = 0.000718148 Function value and RMS = -10089.7042143149 0.0001954879 after 4926 LBFGS steps Proposed step size: 0.0003249409 New energy: -10089.7042143680 LBFGS step = 0.000324941 Function value and RMS = -10089.7042143680 0.0001806823 after 4927 LBFGS steps Proposed step size: 0.0007717907 New energy: -10089.7042145766 LBFGS step = 0.000771791 Function value and RMS = -10089.7042145766 0.0002511330 after 4928 LBFGS steps Proposed step size: 0.0008903353 New energy: -10089.7042147340 LBFGS step = 0.000890335 Function value and RMS = -10089.7042147340 0.0003349174 after 4929 LBFGS steps Proposed step size: 0.0000430862 New energy: -10089.7042147666 LBFGS step = 0.000043086 Function value and RMS = -10089.7042147666 0.0001690277 after 4930 LBFGS steps Proposed step size: 0.0002651655 New energy: -10089.7042148253 LBFGS step = 0.000265166 Function value and RMS = -10089.7042148253 0.0001528512 after 4931 LBFGS steps Proposed step size: 0.0004557781 New energy: -10089.7042149268 LBFGS step = 0.000455778 Function value and RMS = -10089.7042149268 0.0001876372 after 4932 LBFGS steps Proposed step size: 0.0010532106 New energy: -10089.7042150153 LBFGS step = 0.001053211 Function value and RMS = -10089.7042150153 0.0004423013 after 4933 LBFGS steps Proposed step size: 0.0004033267 New energy: -10089.7042152137 LBFGS step = 0.000403327 Function value and RMS = -10089.7042152137 0.0001726985 after 4934 LBFGS steps Proposed step size: 0.0002338657 New energy: -10089.7042153236 LBFGS step = 0.000233866 Function value and RMS = -10089.7042153236 0.0001393576 after 4935 LBFGS steps Proposed step size: 0.0004247995 New energy: -10089.7042153850 LBFGS step = 0.000424799 Function value and RMS = -10089.7042153850 0.0001695480 after 4936 LBFGS steps Proposed step size: 0.0006520543 New energy: -10089.7042155098 LBFGS step = 0.000652054 Function value and RMS = -10089.7042155098 0.0002226667 after 4937 LBFGS steps Proposed step size: 0.0011793446 New energy: -10089.7042156076 LBFGS step = 0.001179345 Function value and RMS = -10089.7042156076 0.0003105856 after 4938 LBFGS steps Proposed step size: 0.0000273826 New energy: -10089.7042157212 LBFGS step = 0.000027383 Function value and RMS = -10089.7042157212 0.0001383408 after 4939 LBFGS steps Proposed step size: 0.0000752653 New energy: -10089.7042158591 LBFGS step = 0.000075265 Function value and RMS = -10089.7042158591 0.0001619043 after 4940 LBFGS steps Proposed step size: 0.0003277637 New energy: -10089.7042158758 LBFGS step = 0.000327764 Function value and RMS = -10089.7042158758 0.0001912116 after 4941 LBFGS steps Proposed step size: 0.0011103961 New energy: -10089.7042159056 LBFGS step = 0.001110396 Function value and RMS = -10089.7042159056 0.0005162611 after 4942 LBFGS steps Proposed step size: 0.0004271092 New energy: -10089.7042161599 LBFGS step = 0.000427109 Function value and RMS = -10089.7042161599 0.0001737175 after 4943 LBFGS steps Proposed step size: 0.0003318083 New energy: -10089.7042162167 LBFGS step = 0.000331808 Function value and RMS = -10089.7042162167 0.0001271894 after 4944 LBFGS steps Proposed step size: 0.0005907781 New energy: -10089.7042163257 LBFGS step = 0.000590778 Function value and RMS = -10089.7042163257 0.0001667761 after 4945 LBFGS steps Proposed step size: 0.0006948909 New energy: -10089.7042164793 LBFGS step = 0.000694891 Function value and RMS = -10089.7042164793 0.0001888053 after 4946 LBFGS steps Proposed step size: 0.0016637965 New energy: -10089.7042163117 LBFGS step = 0.001663796 Function value and RMS = -10089.7042163117 0.0006547041 after 4947 LBFGS steps Proposed step size: 0.0003399637 New energy: -10089.7042166721 LBFGS step = 0.000339964 Function value and RMS = -10089.7042166721 0.0001456685 after 4948 LBFGS steps Proposed step size: 0.0000729566 New energy: -10089.7042167177 LBFGS step = 0.000072957 Function value and RMS = -10089.7042167177 0.0001222710 after 4949 LBFGS steps Proposed step size: 0.0002548392 New energy: -10089.7042167969 LBFGS step = 0.000254839 Function value and RMS = -10089.7042167969 0.0001680972 after 4950 LBFGS steps Proposed step size: 0.0006986021 New energy: -10089.7042169301 LBFGS step = 0.000698602 Function value and RMS = -10089.7042169301 0.0002426352 after 4951 LBFGS steps Proposed step size: 0.0013654068 New energy: -10089.7042170390 LBFGS step = 0.001365407 Function value and RMS = -10089.7042170390 0.0002425321 after 4952 LBFGS steps Proposed step size: 0.0003162485 New energy: -10089.7042170661 LBFGS step = 0.000316248 Function value and RMS = -10089.7042170661 0.0001321149 after 4953 LBFGS steps Proposed step size: 0.0004177256 New energy: -10089.7042171611 LBFGS step = 0.000417726 Function value and RMS = -10089.7042171611 0.0001625005 after 4954 LBFGS steps Proposed step size: 0.0004355698 New energy: -10089.7042172905 LBFGS step = 0.000435570 Function value and RMS = -10089.7042172905 0.0001967355 after 4955 LBFGS steps Proposed step size: 0.0010060828 New energy: -10089.7042173902 LBFGS step = 0.001006083 Function value and RMS = -10089.7042173902 0.0003160946 after 4956 LBFGS steps Proposed step size: 0.0001974172 New energy: -10089.7042175923 LBFGS step = 0.000197417 Function value and RMS = -10089.7042175923 0.0001429669 after 4957 LBFGS steps Proposed step size: 0.0000599054 New energy: -10089.7042175978 LBFGS step = 0.000059905 Function value and RMS = -10089.7042175978 0.0001405713 after 4958 LBFGS steps Proposed step size: 0.0003006310 New energy: -10089.7042176975 LBFGS step = 0.000300631 Function value and RMS = -10089.7042176975 0.0001749070 after 4959 LBFGS steps Proposed step size: 0.0008806820 New energy: -10089.7042177254 LBFGS step = 0.000880682 Function value and RMS = -10089.7042177254 0.0003672204 after 4960 LBFGS steps Proposed step size: 0.0004165745 New energy: -10089.7042177543 LBFGS step = 0.000416574 Function value and RMS = -10089.7042177543 0.0001720712 after 4961 LBFGS steps Proposed step size: 0.0004902981 New energy: -10089.7042178856 LBFGS step = 0.000490298 Function value and RMS = -10089.7042178856 0.0001327621 after 4962 LBFGS steps Proposed step size: 0.0005104623 New energy: -10089.7042180132 LBFGS step = 0.000510462 Function value and RMS = -10089.7042180132 0.0001652841 after 4963 LBFGS steps Proposed step size: 0.0007262855 New energy: -10089.7042181464 LBFGS step = 0.000726286 Function value and RMS = -10089.7042181464 0.0002179448 after 4964 LBFGS steps Proposed step size: 0.0011957103 New energy: -10089.7042181799 LBFGS step = 0.001195710 Function value and RMS = -10089.7042181799 0.0003092309 after 4965 LBFGS steps Proposed step size: 0.0001569301 New energy: -10089.7042183131 LBFGS step = 0.000156930 Function value and RMS = -10089.7042183131 0.0001303245 after 4966 LBFGS steps Proposed step size: 0.0000991497 New energy: -10089.7042183066 LBFGS step = 0.000099150 Function value and RMS = -10089.7042183066 0.0001467784 after 4967 LBFGS steps Proposed step size: 0.0002234914 New energy: -10089.7042184500 LBFGS step = 0.000223491 Function value and RMS = -10089.7042184500 0.0001836032 after 4968 LBFGS steps Proposed step size: 0.0009011836 New energy: -10089.7042185916 LBFGS step = 0.000901184 Function value and RMS = -10089.7042185916 0.0003310920 after 4969 LBFGS steps Proposed step size: 0.0010096481 New energy: -10089.7042187350 LBFGS step = 0.001009648 Function value and RMS = -10089.7042187350 0.0001742426 after 4970 LBFGS steps Proposed step size: 0.0004579980 New energy: -10089.7042187760 LBFGS step = 0.000457998 Function value and RMS = -10089.7042187760 0.0001286983 after 4971 LBFGS steps Proposed step size: 0.0007725871 New energy: -10089.7042189566 LBFGS step = 0.000772587 Function value and RMS = -10089.7042189566 0.0002013188 after 4972 LBFGS steps Proposed step size: 0.0005713578 New energy: -10089.7042189687 LBFGS step = 0.000571358 Function value and RMS = -10089.7042189687 0.0002366217 after 4973 LBFGS steps Proposed step size: 0.0003066776 New energy: -10089.7042190311 LBFGS step = 0.000306678 Function value and RMS = -10089.7042190311 0.0001815421 after 4974 LBFGS steps Proposed step size: 0.0005137436 New energy: -10089.7042191718 LBFGS step = 0.000513744 Function value and RMS = -10089.7042191718 0.0002606368 after 4975 LBFGS steps Proposed step size: 0.0003142928 New energy: -10089.7042192947 LBFGS step = 0.000314293 Function value and RMS = -10089.7042192947 0.0002249132 after 4976 LBFGS steps Proposed step size: 0.0000503448 New energy: -10089.7042192975 LBFGS step = 0.000050345 Function value and RMS = -10089.7042192975 0.0001650655 after 4977 LBFGS steps Proposed step size: 0.0006701757 New energy: -10089.7042194894 LBFGS step = 0.000670176 Function value and RMS = -10089.7042194894 0.0001364029 after 4978 LBFGS steps Proposed step size: 0.0005958013 New energy: -10089.7042195406 LBFGS step = 0.000595801 Function value and RMS = -10089.7042195406 0.0001953058 after 4979 LBFGS steps Proposed step size: 0.0008267489 New energy: -10089.7042196784 LBFGS step = 0.000826749 Function value and RMS = -10089.7042196784 0.0001606704 after 4980 LBFGS steps Proposed step size: 0.0008839883 New energy: -10089.7042197725 LBFGS step = 0.000883988 Function value and RMS = -10089.7042197725 0.0003228263 after 4981 LBFGS steps Proposed step size: 0.0003624486 New energy: -10089.7042198535 LBFGS step = 0.000362449 Function value and RMS = -10089.7042198535 0.0001370027 after 4982 LBFGS steps Proposed step size: 0.0001434996 New energy: -10089.7042199336 LBFGS step = 0.000143500 Function value and RMS = -10089.7042199336 0.0001270203 after 4983 LBFGS steps Proposed step size: 0.0000410929 New energy: -10089.7042200007 LBFGS step = 0.000041093 Function value and RMS = -10089.7042200007 0.0001869583 after 4984 LBFGS steps Proposed step size: 0.0006616890 New energy: -10089.7042200901 LBFGS step = 0.000661689 Function value and RMS = -10089.7042200901 0.0002522875 after 4985 LBFGS steps Proposed step size: 0.0003317602 New energy: -10089.7042201776 LBFGS step = 0.000331760 Function value and RMS = -10089.7042201776 0.0001370184 after 4986 LBFGS steps Proposed step size: 0.0007273655 New energy: -10089.7042202996 LBFGS step = 0.000727366 Function value and RMS = -10089.7042202996 0.0001266137 after 4987 LBFGS steps Proposed step size: 0.0004412302 New energy: -10089.7042203005 LBFGS step = 0.000441230 Function value and RMS = -10089.7042203005 0.0001543213 after 4988 LBFGS steps Proposed step size: 0.0010350676 New energy: -10089.7042203564 LBFGS step = 0.001035068 Function value and RMS = -10089.7042203564 0.0002968653 after 4989 LBFGS steps Proposed step size: 0.0000286455 New energy: -10089.7042204402 LBFGS step = 0.000028645 Function value and RMS = -10089.7042204402 0.0001444710 after 4990 LBFGS steps Proposed step size: 0.0001454651 New energy: -10089.7042205296 LBFGS step = 0.000145465 Function value and RMS = -10089.7042205296 0.0001293927 after 4991 LBFGS steps Proposed step size: 0.0000812788 New energy: -10089.7042206693 LBFGS step = 0.000081279 Function value and RMS = -10089.7042206693 0.0001517109 after 4992 LBFGS steps Proposed step size: 0.0008182397 New energy: -10089.7042206842 LBFGS step = 0.000818240 Function value and RMS = -10089.7042206842 0.0003704696 after 4993 LBFGS steps Proposed step size: 0.0003035615 New energy: -10089.7042208295 LBFGS step = 0.000303561 Function value and RMS = -10089.7042208295 0.0001568730 after 4994 LBFGS steps Proposed step size: 0.0005243071 New energy: -10089.7042208305 LBFGS step = 0.000524307 Function value and RMS = -10089.7042208305 0.0001123173 after 4995 LBFGS steps Proposed step size: 0.0005600063 New energy: -10089.7042209264 LBFGS step = 0.000560006 Function value and RMS = -10089.7042209264 0.0001330231 after 4996 LBFGS steps Proposed step size: 0.0006144323 New energy: -10089.7042209841 LBFGS step = 0.000614432 Function value and RMS = -10089.7042209841 0.0001638295 after 4997 LBFGS steps Proposed step size: 0.0012087333 New energy: -10089.7042209757 LBFGS step = 0.001208733 Function value and RMS = -10089.7042209757 0.0004835808 after 4998 LBFGS steps Proposed step size: 0.0004360232 New energy: -10089.7042211331 LBFGS step = 0.000436023 Function value and RMS = -10089.7042211331 0.0001207091 after 4999 LBFGS steps Proposed step size: 0.0001850379 New energy: -10089.7042211331 LBFGS step = 0.000185038 Function value and RMS = -10089.7042211331 0.0001034280 after 5000 LBFGS steps Proposed step size: 0.0000341346 New energy: -10089.7042212309 LBFGS step = 0.000034135 Function value and RMS = -10089.7042212309 0.0001382252 after 5001 LBFGS steps Proposed step size: 0.0004552923 New energy: -10089.7042213390 LBFGS step = 0.000455292 Function value and RMS = -10089.7042213390 0.0002089218 after 5002 LBFGS steps Proposed step size: 0.0010095855 New energy: -10089.7042214200 LBFGS step = 0.001009585 Function value and RMS = -10089.7042214200 0.0001896170 after 5003 LBFGS steps Proposed step size: 0.0005024199 New energy: -10089.7042215187 LBFGS step = 0.000502420 Function value and RMS = -10089.7042215187 0.0001176274 after 5004 LBFGS steps Proposed step size: 0.0007322538 New energy: -10089.7042215168 LBFGS step = 0.000732254 Function value and RMS = -10089.7042215168 0.0001470997 after 5005 LBFGS steps Proposed step size: 0.0003668952 New energy: -10089.7042216128 LBFGS step = 0.000366895 Function value and RMS = -10089.7042216128 0.0001862488 after 5006 LBFGS steps Proposed step size: 0.0003769168 New energy: -10089.7042217078 LBFGS step = 0.000376917 Function value and RMS = -10089.7042217078 0.0001447211 after 5007 LBFGS steps Proposed step size: 0.0002728885 New energy: -10089.7042218894 LBFGS step = 0.000272889 Function value and RMS = -10089.7042218894 0.0002686225 after 5008 LBFGS steps Proposed step size: 0.0001113700 New energy: -10089.7042218465 LBFGS step = 0.000111370 Function value and RMS = -10089.7042218465 0.0001398801 after 5009 LBFGS steps Proposed step size: 0.0001330384 New energy: -10089.7042219695 LBFGS step = 0.000133038 Function value and RMS = -10089.7042219695 0.0001365918 after 5010 LBFGS steps Proposed step size: 0.0005322033 New energy: -10089.7042220570 LBFGS step = 0.000532203 Function value and RMS = -10089.7042220570 0.0001703594 after 5011 LBFGS steps Proposed step size: 0.0010554030 New energy: -10089.7042221148 LBFGS step = 0.001055403 Function value and RMS = -10089.7042221148 0.0003922842 after 5012 LBFGS steps Proposed step size: 0.0000127150 New energy: -10089.7042221408 LBFGS step = 0.000012715 Function value and RMS = -10089.7042221408 0.0001372347 after 5013 LBFGS steps Proposed step size: 0.0001867643 New energy: -10089.7042222321 LBFGS step = 0.000186764 Function value and RMS = -10089.7042222321 0.0001028492 after 5014 LBFGS steps Proposed step size: 0.0004074651 New energy: -10089.7042223215 LBFGS step = 0.000407465 Function value and RMS = -10089.7042223215 0.0001383000 after 5015 LBFGS steps Proposed step size: 0.0004778669 New energy: -10089.7042223681 LBFGS step = 0.000477867 Function value and RMS = -10089.7042223681 0.0001530343 after 5016 LBFGS steps Proposed step size: 0.0013513140 New energy: -10089.7042222479 LBFGS step = 0.001351314 Function value and RMS = -10089.7042222479 0.0006454589 after 5017 LBFGS steps Proposed step size: 0.0004302548 New energy: -10089.7042224882 LBFGS step = 0.000430255 Function value and RMS = -10089.7042224882 0.0001204774 after 5018 LBFGS steps Proposed step size: 0.0000227644 New energy: -10089.7042224798 LBFGS step = 0.000022764 Function value and RMS = -10089.7042224798 0.0000930441 after 5019 LBFGS steps Proposed step size: 0.0002717041 New energy: -10089.7042226493 LBFGS step = 0.000271704 Function value and RMS = -10089.7042226493 0.0001246552 after 5020 LBFGS steps Proposed step size: 0.0003987052 New energy: -10089.7042226791 LBFGS step = 0.000398705 Function value and RMS = -10089.7042226791 0.0001567847 after 5021 LBFGS steps Proposed step size: 0.0013077106 New energy: -10089.7042226763 LBFGS step = 0.001307711 Function value and RMS = -10089.7042226763 0.0003207682 after 5022 LBFGS steps Proposed step size: 0.0000654515 New energy: -10089.7042227490 LBFGS step = 0.000065451 Function value and RMS = -10089.7042227490 0.0001094316 after 5023 LBFGS steps Proposed step size: 0.0000108515 New energy: -10089.7042229017 LBFGS step = 0.000010852 Function value and RMS = -10089.7042229017 0.0001128124 after 5024 LBFGS steps Proposed step size: 0.0002018096 New energy: -10089.7042229576 LBFGS step = 0.000201810 Function value and RMS = -10089.7042229576 0.0001438580 after 5025 LBFGS steps Proposed step size: 0.0005267897 New energy: -10089.7042228738 LBFGS step = 0.000526790 Function value and RMS = -10089.7042228738 0.0003847303 after 5026 LBFGS steps Proposed step size: 0.0002018391 New energy: -10089.7042230284 LBFGS step = 0.000201839 Function value and RMS = -10089.7042230284 0.0001383571 after 5027 LBFGS steps Proposed step size: 0.0002164839 New energy: -10089.7042230880 LBFGS step = 0.000216484 Function value and RMS = -10089.7042230880 0.0000988438 after 5028 LBFGS steps Proposed step size: 0.0003389683 New energy: -10089.7042231206 LBFGS step = 0.000338968 Function value and RMS = -10089.7042231206 0.0001262791 after 5029 LBFGS steps Proposed step size: 0.0004311566 New energy: -10089.7042232417 LBFGS step = 0.000431157 Function value and RMS = -10089.7042232417 0.0001473190 after 5030 LBFGS steps Proposed step size: 0.0008956913 New energy: -10089.7042231970 LBFGS step = 0.000895691 Function value and RMS = -10089.7042231970 0.0004784499 after 5031 LBFGS steps Proposed step size: 0.0001594548 New energy: -10089.7042233543 LBFGS step = 0.000159455 Function value and RMS = -10089.7042233543 0.0001110138 after 5032 LBFGS steps Proposed step size: 0.0000623125 New energy: -10089.7042233162 LBFGS step = 0.000062313 Function value and RMS = -10089.7042233162 0.0000893630 after 5033 LBFGS steps Proposed step size: 0.0000692125 New energy: -10089.7042234018 LBFGS step = 0.000069213 Function value and RMS = -10089.7042234018 0.0001198948 after 5034 LBFGS steps Proposed step size: 0.0003166752 New energy: -10089.7042235117 LBFGS step = 0.000316675 Function value and RMS = -10089.7042235117 0.0001763843 after 5035 LBFGS steps Proposed step size: 0.0005718784 New energy: -10089.7042235881 LBFGS step = 0.000571878 Function value and RMS = -10089.7042235881 0.0001710551 after 5036 LBFGS steps Proposed step size: 0.0002567002 New energy: -10089.7042235620 LBFGS step = 0.000256700 Function value and RMS = -10089.7042235620 0.0001005395 after 5037 LBFGS steps Proposed step size: 0.0003664451 New energy: -10089.7042236831 LBFGS step = 0.000366445 Function value and RMS = -10089.7042236831 0.0001255563 after 5038 LBFGS steps Proposed step size: 0.0002640228 New energy: -10089.7042236738 LBFGS step = 0.000264023 Function value and RMS = -10089.7042236738 0.0001616086 after 5039 LBFGS steps Proposed step size: 0.0004490806 New energy: -10089.7042237502 LBFGS step = 0.000449081 Function value and RMS = -10089.7042237502 0.0001329851 after 5040 LBFGS steps Proposed step size: 0.0003359895 New energy: -10089.7042238517 LBFGS step = 0.000335989 Function value and RMS = -10089.7042238517 0.0001628977 after 5041 LBFGS steps Proposed step size: 0.0001860593 New energy: -10089.7042238582 LBFGS step = 0.000186059 Function value and RMS = -10089.7042238582 0.0001191707 after 5042 LBFGS steps Proposed step size: 0.0001084151 New energy: -10089.7042238778 LBFGS step = 0.000108415 Function value and RMS = -10089.7042238778 0.0001149801 after 5043 LBFGS steps Proposed step size: 0.0003858034 New energy: -10089.7042239504 LBFGS step = 0.000385803 Function value and RMS = -10089.7042239504 0.0001893290 after 5044 LBFGS steps Proposed step size: 0.0004047393 New energy: -10089.7042240221 LBFGS step = 0.000404739 Function value and RMS = -10089.7042240221 0.0001298936 after 5045 LBFGS steps Proposed step size: 0.0002453280 New energy: -10089.7042240789 LBFGS step = 0.000245328 Function value and RMS = -10089.7042240789 0.0001161195 after 5046 LBFGS steps Proposed step size: 0.0005567863 New energy: -10089.7042241869 LBFGS step = 0.000556786 Function value and RMS = -10089.7042241869 0.0001901125 after 5047 LBFGS steps Proposed step size: 0.0003755578 New energy: -10089.7042242736 LBFGS step = 0.000375558 Function value and RMS = -10089.7042242736 0.0001759171 after 5048 LBFGS steps Proposed step size: 0.0000345105 New energy: -10089.7042242875 LBFGS step = 0.000034510 Function value and RMS = -10089.7042242875 0.0001285199 after 5049 LBFGS steps Proposed step size: 0.0002205630 New energy: -10089.7042243378 LBFGS step = 0.000220563 Function value and RMS = -10089.7042243378 0.0001436992 after 5050 LBFGS steps Proposed step size: 0.0003462994 New energy: -10089.7042244095 LBFGS step = 0.000346299 Function value and RMS = -10089.7042244095 0.0002169159 after 5051 LBFGS steps Proposed step size: 0.0001651914 New energy: -10089.7042243602 LBFGS step = 0.000165191 Function value and RMS = -10089.7042243602 0.0001473759 after 5052 LBFGS steps Proposed step size: 0.0006594074 New energy: -10089.7042245222 LBFGS step = 0.000659407 Function value and RMS = -10089.7042245222 0.0001203452 after 5053 LBFGS steps Proposed step size: 0.0002733964 New energy: -10089.7042245716 LBFGS step = 0.000273396 Function value and RMS = -10089.7042245716 0.0001383340 after 5054 LBFGS steps Proposed step size: 0.0008315965 New energy: -10089.7042246489 LBFGS step = 0.000831596 Function value and RMS = -10089.7042246489 0.0001818139 after 5055 LBFGS steps Proposed step size: 0.0002851700 New energy: -10089.7042247104 LBFGS step = 0.000285170 Function value and RMS = -10089.7042247104 0.0002005739 after 5056 LBFGS steps Proposed step size: 0.0000162926 New energy: -10089.7042248119 LBFGS step = 0.000016293 Function value and RMS = -10089.7042248119 0.0001499656 after 5057 LBFGS steps Proposed step size: 0.0001946044 New energy: -10089.7042248910 LBFGS step = 0.000194604 Function value and RMS = -10089.7042248910 0.0001370304 after 5058 LBFGS steps Proposed step size: 0.0004622332 New energy: -10089.7042249003 LBFGS step = 0.000462233 Function value and RMS = -10089.7042249003 0.0001854921 after 5059 LBFGS steps Proposed step size: 0.0005697879 New energy: -10089.7042249460 LBFGS step = 0.000569788 Function value and RMS = -10089.7042249460 0.0001420582 after 5060 LBFGS steps Proposed step size: 0.0006570089 New energy: -10089.7042251183 LBFGS step = 0.000657009 Function value and RMS = -10089.7042251183 0.0001563467 after 5061 LBFGS steps Proposed step size: 0.0003998700 New energy: -10089.7042251769 LBFGS step = 0.000399870 Function value and RMS = -10089.7042251769 0.0001518046 after 5062 LBFGS steps Proposed step size: 0.0001738410 New energy: -10089.7042251984 LBFGS step = 0.000173841 Function value and RMS = -10089.7042251984 0.0001335289 after 5063 LBFGS steps Proposed step size: 0.0001618168 New energy: -10089.7042252673 LBFGS step = 0.000161817 Function value and RMS = -10089.7042252673 0.0001466926 after 5064 LBFGS steps Proposed step size: 0.0002828089 New energy: -10089.7042253576 LBFGS step = 0.000282809 Function value and RMS = -10089.7042253576 0.0001820075 after 5065 LBFGS steps Proposed step size: 0.0001901203 New energy: -10089.7042254452 LBFGS step = 0.000190120 Function value and RMS = -10089.7042254452 0.0001230648 after 5066 LBFGS steps Proposed step size: 0.0003931851 New energy: -10089.7042254526 LBFGS step = 0.000393185 Function value and RMS = -10089.7042254526 0.0001086984 after 5067 LBFGS steps Proposed step size: 0.0003635285 New energy: -10089.7042255150 LBFGS step = 0.000363529 Function value and RMS = -10089.7042255150 0.0001623984 after 5068 LBFGS steps Proposed step size: 0.0004919840 New energy: -10089.7042256016 LBFGS step = 0.000491984 Function value and RMS = -10089.7042256016 0.0001206673 after 5069 LBFGS steps Proposed step size: 0.0003418954 New energy: -10089.7042256547 LBFGS step = 0.000341895 Function value and RMS = -10089.7042256547 0.0001293771 after 5070 LBFGS steps Proposed step size: 0.0002920733 New energy: -10089.7042256631 LBFGS step = 0.000292073 Function value and RMS = -10089.7042256631 0.0001508993 after 5071 LBFGS steps Proposed step size: 0.0000243158 New energy: -10089.7042257097 LBFGS step = 0.000024316 Function value and RMS = -10089.7042257097 0.0001018951 after 5072 LBFGS steps Proposed step size: 0.0001117419 New energy: -10089.7042257432 LBFGS step = 0.000111742 Function value and RMS = -10089.7042257432 0.0001070391 after 5073 LBFGS steps Proposed step size: 0.0002967127 New energy: -10089.7042257888 LBFGS step = 0.000296713 Function value and RMS = -10089.7042257888 0.0001395603 after 5074 LBFGS steps Proposed step size: 0.0005557047 New energy: -10089.7042259015 LBFGS step = 0.000555705 Function value and RMS = -10089.7042259015 0.0001331489 after 5075 LBFGS steps Proposed step size: 0.0003697459 New energy: -10089.7042259164 LBFGS step = 0.000369746 Function value and RMS = -10089.7042259164 0.0001209360 after 5076 LBFGS steps Proposed step size: 0.0002828979 New energy: -10089.7042259621 LBFGS step = 0.000282898 Function value and RMS = -10089.7042259621 0.0001109759 after 5077 LBFGS steps Proposed step size: 0.0001485130 New energy: -10089.7042259816 LBFGS step = 0.000148513 Function value and RMS = -10089.7042259816 0.0001274915 after 5078 LBFGS steps Proposed step size: 0.0002455930 New energy: -10089.7042260123 LBFGS step = 0.000245593 Function value and RMS = -10089.7042260123 0.0001875779 after 5079 LBFGS steps Proposed step size: 0.0000550618 New energy: -10089.7042260841 LBFGS step = 0.000055062 Function value and RMS = -10089.7042260841 0.0001008828 after 5080 LBFGS steps Proposed step size: 0.0001175589 New energy: -10089.7042261157 LBFGS step = 0.000117559 Function value and RMS = -10089.7042261157 0.0001008580 after 5081 LBFGS steps Proposed step size: 0.0002745886 New energy: -10089.7042262359 LBFGS step = 0.000274589 Function value and RMS = -10089.7042262359 0.0001254752 after 5082 LBFGS steps Proposed step size: 0.0005753939 New energy: -10089.7042261939 LBFGS step = 0.000575394 Function value and RMS = -10089.7042261939 0.0002221432 after 5083 LBFGS steps Proposed step size: 0.0001684555 New energy: -10089.7042262731 LBFGS step = 0.000168455 Function value and RMS = -10089.7042262731 0.0001020577 after 5084 LBFGS steps Proposed step size: 0.0001363685 New energy: -10089.7042262992 LBFGS step = 0.000136368 Function value and RMS = -10089.7042262992 0.0000987438 after 5085 LBFGS steps Proposed step size: 0.0001722303 New energy: -10089.7042263187 LBFGS step = 0.000172230 Function value and RMS = -10089.7042263187 0.0001180166 after 5086 LBFGS steps Proposed step size: 0.0004483511 New energy: -10089.7042263504 LBFGS step = 0.000448351 Function value and RMS = -10089.7042263504 0.0003152243 after 5087 LBFGS steps Proposed step size: 0.0000985848 New energy: -10089.7042264286 LBFGS step = 0.000098585 Function value and RMS = -10089.7042264286 0.0001153829 after 5088 LBFGS steps Proposed step size: 0.0000936991 New energy: -10089.7042264920 LBFGS step = 0.000093699 Function value and RMS = -10089.7042264920 0.0000867448 after 5089 LBFGS steps Proposed step size: 0.0002049573 New energy: -10089.7042265981 LBFGS step = 0.000204957 Function value and RMS = -10089.7042265981 0.0001078984 after 5090 LBFGS steps Proposed step size: 0.0003347612 New energy: -10089.7042266075 LBFGS step = 0.000334761 Function value and RMS = -10089.7042266075 0.0001393009 after 5091 LBFGS steps Proposed step size: 0.0007189046 New energy: -10089.7042265432 LBFGS step = 0.000718905 Function value and RMS = -10089.7042265432 0.0002882029 after 5092 LBFGS steps Proposed step size: 0.0000368404 New energy: -10089.7042266950 LBFGS step = 0.000036840 Function value and RMS = -10089.7042266950 0.0000924689 after 5093 LBFGS steps Proposed step size: 0.0000083404 New energy: -10089.7042266848 LBFGS step = 0.000008340 Function value and RMS = -10089.7042266848 0.0000906715 after 5094 LBFGS steps Proposed step size: 0.0001452860 New energy: -10089.7042267499 LBFGS step = 0.000145286 Function value and RMS = -10089.7042267499 0.0001158462 after 5095 LBFGS steps Proposed step size: 0.0004164972 New energy: -10089.7042268282 LBFGS step = 0.000416497 Function value and RMS = -10089.7042268282 0.0002361424 after 5096 LBFGS steps Proposed step size: 0.0003688970 New energy: -10089.7042268505 LBFGS step = 0.000368897 Function value and RMS = -10089.7042268505 0.0001171752 after 5097 LBFGS steps Proposed step size: 0.0002282458 New energy: -10089.7042268766 LBFGS step = 0.000228246 Function value and RMS = -10089.7042268766 0.0000883692 after 5098 LBFGS steps Proposed step size: 0.0003202407 New energy: -10089.7042269427 LBFGS step = 0.000320241 Function value and RMS = -10089.7042269427 0.0001205115 after 5099 LBFGS steps Proposed step size: 0.0003417830 New energy: -10089.7042269604 LBFGS step = 0.000341783 Function value and RMS = -10089.7042269604 0.0001606017 after 5100 LBFGS steps Proposed step size: 0.0001550593 New energy: -10089.7042269623 LBFGS step = 0.000155059 Function value and RMS = -10089.7042269623 0.0001092892 after 5101 LBFGS steps Proposed step size: 0.0002400979 New energy: -10089.7042270508 LBFGS step = 0.000240098 Function value and RMS = -10089.7042270508 0.0001031922 after 5102 LBFGS steps Proposed step size: 0.0001848336 New energy: -10089.7042271020 LBFGS step = 0.000184834 Function value and RMS = -10089.7042271020 0.0001647016 after 5103 LBFGS steps Proposed step size: 0.0000810421 New energy: -10089.7042270722 LBFGS step = 0.000081042 Function value and RMS = -10089.7042270722 0.0001160385 after 5104 LBFGS steps Proposed step size: 0.0003435164 New energy: -10089.7042271858 LBFGS step = 0.000343516 Function value and RMS = -10089.7042271858 0.0000906540 after 5105 LBFGS steps Proposed step size: 0.0002306091 New energy: -10089.7042271886 LBFGS step = 0.000230609 Function value and RMS = -10089.7042271886 0.0001008345 after 5106 LBFGS steps Proposed step size: 0.0005859225 New energy: -10089.7042272426 LBFGS step = 0.000585922 Function value and RMS = -10089.7042272426 0.0001699008 after 5107 LBFGS steps Proposed step size: 0.0001370927 New energy: -10089.7042272752 LBFGS step = 0.000137093 Function value and RMS = -10089.7042272752 0.0000972938 after 5108 LBFGS steps Proposed step size: 0.0000279018 New energy: -10089.7042273125 LBFGS step = 0.000027902 Function value and RMS = -10089.7042273125 0.0000941453 after 5109 LBFGS steps Proposed step size: 0.0001533107 New energy: -10089.7042273730 LBFGS step = 0.000153311 Function value and RMS = -10089.7042273730 0.0001210510 after 5110 LBFGS steps Proposed step size: 0.0003697244 New energy: -10089.7042273907 LBFGS step = 0.000369724 Function value and RMS = -10089.7042273907 0.0002001830 after 5111 LBFGS steps Proposed step size: 0.0000905741 New energy: -10089.7042274615 LBFGS step = 0.000090574 Function value and RMS = -10089.7042274615 0.0000927521 after 5112 LBFGS steps Proposed step size: 0.0002103788 New energy: -10089.7042274810 LBFGS step = 0.000210379 Function value and RMS = -10089.7042274810 0.0000825633 after 5113 LBFGS steps Proposed step size: 0.0002168655 New energy: -10089.7042274354 LBFGS step = 0.000216866 Function value and RMS = -10089.7042274354 0.0000967256 after 5114 LBFGS steps Proposed step size: 0.0004567917 New energy: -10089.7042275099 LBFGS step = 0.000456792 Function value and RMS = -10089.7042275099 0.0001849766 after 5115 LBFGS steps Proposed step size: 0.0004985189 New energy: -10089.7042275295 LBFGS step = 0.000498519 Function value and RMS = -10089.7042275295 0.0001229048 after 5116 LBFGS steps Proposed step size: 0.0000266443 New energy: -10089.7042276161 LBFGS step = 0.000026644 Function value and RMS = -10089.7042276161 0.0000786477 after 5117 LBFGS steps Proposed step size: 0.0000419275 New energy: -10089.7042276645 LBFGS step = 0.000041927 Function value and RMS = -10089.7042276645 0.0001002284 after 5118 LBFGS steps Proposed step size: 0.0002352568 New energy: -10089.7042276692 LBFGS step = 0.000235257 Function value and RMS = -10089.7042276692 0.0001585405 after 5119 LBFGS steps Proposed step size: 0.0002480167 New energy: -10089.7042277688 LBFGS step = 0.000248017 Function value and RMS = -10089.7042277688 0.0001150198 after 5120 LBFGS steps Proposed step size: 0.0005504999 New energy: -10089.7042277744 LBFGS step = 0.000550500 Function value and RMS = -10089.7042277744 0.0001098272 after 5121 LBFGS steps Proposed step size: 0.0004104968 New energy: -10089.7042277269 LBFGS step = 0.000410497 Function value and RMS = -10089.7042277269 0.0001543571 after 5122 LBFGS steps Proposed step size: 0.0000380143 New energy: -10089.7042278033 LBFGS step = 0.000038014 Function value and RMS = -10089.7042278033 0.0001041977 after 5123 LBFGS steps Proposed step size: 0.0001416263 New energy: -10089.7042278470 LBFGS step = 0.000141626 Function value and RMS = -10089.7042278470 0.0000874080 after 5124 LBFGS steps Proposed step size: 0.0001716924 New energy: -10089.7042278759 LBFGS step = 0.000171692 Function value and RMS = -10089.7042278759 0.0001064574 after 5125 LBFGS steps Proposed step size: 0.0004584215 New energy: -10089.7042279672 LBFGS step = 0.000458421 Function value and RMS = -10089.7042279672 0.0001387036 after 5126 LBFGS steps Proposed step size: 0.0002354310 New energy: -10089.7042280464 LBFGS step = 0.000235431 Function value and RMS = -10089.7042280464 0.0000995728 after 5127 LBFGS steps Proposed step size: 0.0001880334 New energy: -10089.7042280119 LBFGS step = 0.000188033 Function value and RMS = -10089.7042280119 0.0000986670 after 5128 LBFGS steps Proposed step size: 0.0002736718 New energy: -10089.7042280417 LBFGS step = 0.000273672 Function value and RMS = -10089.7042280417 0.0001352612 after 5129 LBFGS steps Proposed step size: 0.0003328731 New energy: -10089.7042281413 LBFGS step = 0.000332873 Function value and RMS = -10089.7042281413 0.0001201559 after 5130 LBFGS steps Proposed step size: 0.0001324188 New energy: -10089.7042281162 LBFGS step = 0.000132419 Function value and RMS = -10089.7042281162 0.0000891463 after 5131 LBFGS steps Proposed step size: 0.0002257947 New energy: -10089.7042281535 LBFGS step = 0.000225795 Function value and RMS = -10089.7042281535 0.0001000798 after 5132 LBFGS steps Proposed step size: 0.0001768038 New energy: -10089.7042281507 LBFGS step = 0.000176804 Function value and RMS = -10089.7042281507 0.0001078827 after 5133 LBFGS steps Proposed step size: 0.0002149654 New energy: -10089.7042282363 LBFGS step = 0.000214965 Function value and RMS = -10089.7042282363 0.0000967540 after 5134 LBFGS steps Proposed step size: 0.0004106568 New energy: -10089.7042282494 LBFGS step = 0.000410657 Function value and RMS = -10089.7042282494 0.0001806123 after 5135 LBFGS steps Proposed step size: 0.0001039348 New energy: -10089.7042283295 LBFGS step = 0.000103935 Function value and RMS = -10089.7042283295 0.0000853365 after 5136 LBFGS steps Proposed step size: 0.0000181288 New energy: -10089.7042282885 LBFGS step = 0.000018129 Function value and RMS = -10089.7042282885 0.0000769215 after 5137 LBFGS steps Proposed step size: 0.0001591949 New energy: -10089.7042283211 LBFGS step = 0.000159195 Function value and RMS = -10089.7042283211 0.0000971565 after 5138 LBFGS steps Proposed step size: 0.0002778540 New energy: -10089.7042284040 LBFGS step = 0.000277854 Function value and RMS = -10089.7042284040 0.0001969276 after 5139 LBFGS steps Proposed step size: 0.0000874649 New energy: -10089.7042283937 LBFGS step = 0.000087465 Function value and RMS = -10089.7042283937 0.0000984520 after 5140 LBFGS steps Proposed step size: 0.0001837524 New energy: -10089.7042284189 LBFGS step = 0.000183752 Function value and RMS = -10089.7042284189 0.0000728277 after 5141 LBFGS steps Proposed step size: 0.0001855519 New energy: -10089.7042284003 LBFGS step = 0.000185552 Function value and RMS = -10089.7042284003 0.0000964284 after 5142 LBFGS steps Proposed step size: 0.0002811857 New energy: -10089.7042284934 LBFGS step = 0.000281186 Function value and RMS = -10089.7042284934 0.0001079984 after 5143 LBFGS steps Proposed step size: 0.0005689833 New energy: -10089.7042284105 LBFGS step = 0.000568983 Function value and RMS = -10089.7042284105 0.0004665909 after 5144 LBFGS steps Proposed step size: 0.0001197245 New energy: -10089.7042285446 LBFGS step = 0.000119724 Function value and RMS = -10089.7042285446 0.0000881807 after 5145 LBFGS steps Proposed step size: 0.0000114798 New energy: -10089.7042285977 LBFGS step = 0.000011480 Function value and RMS = -10089.7042285977 0.0000627638 after 5146 LBFGS steps Proposed step size: 0.0001095990 New energy: -10089.7042285502 LBFGS step = 0.000109599 Function value and RMS = -10089.7042285502 0.0000797170 after 5147 LBFGS steps Proposed step size: 0.0001947766 New energy: -10089.7042285874 LBFGS step = 0.000194777 Function value and RMS = -10089.7042285874 0.0001068866 after 5148 LBFGS steps Proposed step size: 0.0004938057 New energy: -10089.7042286340 LBFGS step = 0.000493806 Function value and RMS = -10089.7042286340 0.0001690980 after 5149 LBFGS steps Proposed step size: 0.0000455306 New energy: -10089.7042286471 LBFGS step = 0.000045531 Function value and RMS = -10089.7042286471 0.0000729592 after 5150 LBFGS steps Proposed step size: 0.0000529821 New energy: -10089.7042286452 LBFGS step = 0.000052982 Function value and RMS = -10089.7042286452 0.0000787508 after 5151 LBFGS steps Proposed step size: 0.0001374792 New energy: -10089.7042286461 LBFGS step = 0.000137479 Function value and RMS = -10089.7042286461 0.0000981354 after 5152 LBFGS steps Proposed step size: 0.0003388127 New energy: -10089.7042287216 LBFGS step = 0.000338813 Function value and RMS = -10089.7042287216 0.0002393746 after 5153 LBFGS steps Proposed step size: 0.0000134119 New energy: -10089.7042287532 LBFGS step = 0.000013412 Function value and RMS = -10089.7042287532 0.0000730121 after 5154 LBFGS steps Proposed step size: 0.0000471244 New energy: -10089.7042287234 LBFGS step = 0.000047124 Function value and RMS = -10089.7042287234 0.0000610525 after 5155 LBFGS steps Proposed step size: 0.0001344553 New energy: -10089.7042288035 LBFGS step = 0.000134455 Function value and RMS = -10089.7042288035 0.0000807866 after 5156 LBFGS steps Proposed step size: 0.0002290687 New energy: -10089.7042288072 LBFGS step = 0.000229069 Function value and RMS = -10089.7042288072 0.0001018065 after 5157 LBFGS steps Proposed step size: 0.0005224205 New energy: -10089.7042287709 LBFGS step = 0.000522421 Function value and RMS = -10089.7042287709 0.0002963494 after 5158 LBFGS steps Proposed step size: 0.0001022598 New energy: -10089.7042288380 LBFGS step = 0.000102260 Function value and RMS = -10089.7042288380 0.0000728321 after 5159 LBFGS steps Proposed step size: 0.0000059035 New energy: -10089.7042289246 LBFGS step = 0.000005904 Function value and RMS = -10089.7042289246 0.0000604149 after 5160 LBFGS steps Proposed step size: 0.0000949370 New energy: -10089.7042289833 LBFGS step = 0.000094937 Function value and RMS = -10089.7042289833 0.0000827790 after 5161 LBFGS steps Proposed step size: 0.0002005122 New energy: -10089.7042289712 LBFGS step = 0.000200512 Function value and RMS = -10089.7042289712 0.0001025822 after 5162 LBFGS steps Proposed step size: 0.0005268711 New energy: -10089.7042289516 LBFGS step = 0.000526871 Function value and RMS = -10089.7042289516 0.0002354871 after 5163 LBFGS steps Proposed step size: 0.0000113328 New energy: -10089.7042290233 LBFGS step = 0.000011333 Function value and RMS = -10089.7042290233 0.0000725172 after 5164 LBFGS steps Proposed step size: 0.0000394666 New energy: -10089.7042290531 LBFGS step = 0.000039467 Function value and RMS = -10089.7042290531 0.0000672063 after 5165 LBFGS steps Proposed step size: 0.0001457756 New energy: -10089.7042290140 LBFGS step = 0.000145776 Function value and RMS = -10089.7042290140 0.0000894322 after 5166 LBFGS steps Proposed step size: 0.0002319262 New energy: -10089.7042290345 LBFGS step = 0.000231926 Function value and RMS = -10089.7042290345 0.0001262075 after 5167 LBFGS steps Proposed step size: 0.0003777371 New energy: -10089.7042291211 LBFGS step = 0.000377737 Function value and RMS = -10089.7042291211 0.0001055460 after 5168 LBFGS steps Proposed step size: 0.0000588592 New energy: -10089.7042291751 LBFGS step = 0.000058859 Function value and RMS = -10089.7042291751 0.0000680073 after 5169 LBFGS steps Proposed step size: 0.0000906634 New energy: -10089.7042291639 LBFGS step = 0.000090663 Function value and RMS = -10089.7042291639 0.0000946249 after 5170 LBFGS steps Proposed step size: 0.0001432839 New energy: -10089.7042291751 LBFGS step = 0.000143284 Function value and RMS = -10089.7042291751 0.0001211185 after 5171 LBFGS steps Proposed step size: 0.0002032152 New energy: -10089.7042292105 LBFGS step = 0.000203215 Function value and RMS = -10089.7042292105 0.0000857026 after 5172 LBFGS steps Proposed step size: 0.0002802894 New energy: -10089.7042291593 LBFGS step = 0.000280289 Function value and RMS = -10089.7042291593 0.0001115577 after 5173 LBFGS steps Proposed step size: 0.0002414934 New energy: -10089.7042292273 LBFGS step = 0.000241493 Function value and RMS = -10089.7042292273 0.0001016421 after 5174 LBFGS steps Proposed step size: 0.0000308690 New energy: -10089.7042292943 LBFGS step = 0.000030869 Function value and RMS = -10089.7042292943 0.0000834531 after 5175 LBFGS steps Proposed step size: 0.0001275740 New energy: -10089.7042293493 LBFGS step = 0.000127574 Function value and RMS = -10089.7042293493 0.0001027527 after 5176 LBFGS steps Proposed step size: 0.0001750113 New energy: -10089.7042293251 LBFGS step = 0.000175011 Function value and RMS = -10089.7042293251 0.0001199081 after 5177 LBFGS steps Proposed step size: 0.0000685440 New energy: -10089.7042293390 LBFGS step = 0.000068544 Function value and RMS = -10089.7042293390 0.0000899116 after 5178 LBFGS steps Proposed step size: 0.0003204176 New energy: -10089.7042293781 LBFGS step = 0.000320418 Function value and RMS = -10089.7042293781 0.0000810753 after 5179 LBFGS steps Proposed step size: 0.0001966746 New energy: -10089.7042293726 LBFGS step = 0.000196675 Function value and RMS = -10089.7042293726 0.0001381691 after 5180 LBFGS steps Proposed step size: 0.0000733745 New energy: -10089.7042294377 LBFGS step = 0.000073374 Function value and RMS = -10089.7042294377 0.0000923323 after 5181 LBFGS steps Proposed step size: 0.0001780590 New energy: -10089.7042294769 LBFGS step = 0.000178059 Function value and RMS = -10089.7042294769 0.0000744761 after 5182 LBFGS steps Proposed step size: 0.0001303205 New energy: -10089.7042294685 LBFGS step = 0.000130320 Function value and RMS = -10089.7042294685 0.0000903918 after 5183 LBFGS steps Proposed step size: 0.0003331500 New energy: -10089.7042295150 LBFGS step = 0.000333150 Function value and RMS = -10089.7042295150 0.0001204753 after 5184 LBFGS steps Proposed step size: 0.0001410618 New energy: -10089.7042295532 LBFGS step = 0.000141062 Function value and RMS = -10089.7042295532 0.0000961641 after 5185 LBFGS steps Proposed step size: 0.0000559603 New energy: -10089.7042295672 LBFGS step = 0.000055960 Function value and RMS = -10089.7042295672 0.0000822219 after 5186 LBFGS steps Proposed step size: 0.0001342092 New energy: -10089.7042296231 LBFGS step = 0.000134209 Function value and RMS = -10089.7042296231 0.0000915102 after 5187 LBFGS steps Proposed step size: 0.0002297139 New energy: -10089.7042296212 LBFGS step = 0.000229714 Function value and RMS = -10089.7042296212 0.0001436986 after 5188 LBFGS steps Proposed step size: 0.0001355320 New energy: -10089.7042296696 LBFGS step = 0.000135532 Function value and RMS = -10089.7042296696 0.0000894647 after 5189 LBFGS steps Proposed step size: 0.0002274212 New energy: -10089.7042296520 LBFGS step = 0.000227421 Function value and RMS = -10089.7042296520 0.0000794097 after 5190 LBFGS steps Proposed step size: 0.0001712224 New energy: -10089.7042296911 LBFGS step = 0.000171222 Function value and RMS = -10089.7042296911 0.0000954032 after 5191 LBFGS steps Proposed step size: 0.0003857903 New energy: -10089.7042296734 LBFGS step = 0.000385790 Function value and RMS = -10089.7042296734 0.0001519776 after 5192 LBFGS steps Proposed step size: 0.0000769227 New energy: -10089.7042297050 LBFGS step = 0.000076923 Function value and RMS = -10089.7042297050 0.0000790162 after 5193 LBFGS steps Proposed step size: 0.0000257325 New energy: -10089.7042297320 LBFGS step = 0.000025733 Function value and RMS = -10089.7042297320 0.0000777671 after 5194 LBFGS steps Proposed step size: 0.0001112656 New energy: -10089.7042297795 LBFGS step = 0.000111266 Function value and RMS = -10089.7042297795 0.0000949058 after 5195 LBFGS steps Proposed step size: 0.0002800401 New energy: -10089.7042297889 LBFGS step = 0.000280040 Function value and RMS = -10089.7042297889 0.0001964887 after 5196 LBFGS steps Proposed step size: 0.0000765952 New energy: -10089.7042298447 LBFGS step = 0.000076595 Function value and RMS = -10089.7042298447 0.0000782361 after 5197 LBFGS steps Proposed step size: 0.0001129764 New energy: -10089.7042299192 LBFGS step = 0.000112976 Function value and RMS = -10089.7042299192 0.0000653560 after 5198 LBFGS steps Proposed step size: 0.0001522168 New energy: -10089.7042298988 LBFGS step = 0.000152217 Function value and RMS = -10089.7042298988 0.0000803789 after 5199 LBFGS steps Proposed step size: 0.0002254855 New energy: -10089.7042299081 LBFGS step = 0.000225485 Function value and RMS = -10089.7042299081 0.0000997575 after 5200 LBFGS steps Proposed step size: 0.0004652251 New energy: -10089.7042299341 LBFGS step = 0.000465225 Function value and RMS = -10089.7042299341 0.0002510536 after 5201 LBFGS steps Proposed step size: 0.0001350073 New energy: -10089.7042300031 LBFGS step = 0.000135007 Function value and RMS = -10089.7042300031 0.0000642792 after 5202 LBFGS steps Proposed step size: 0.0000321929 New energy: -10089.7042299509 LBFGS step = 0.000032193 Function value and RMS = -10089.7042299509 0.0000577108 after 5203 LBFGS steps Proposed step size: 0.0000570932 New energy: -10089.7042300114 LBFGS step = 0.000057093 Function value and RMS = -10089.7042300114 0.0000775294 after 5204 LBFGS steps Proposed step size: 0.0001828173 New energy: -10089.7042300422 LBFGS step = 0.000182817 Function value and RMS = -10089.7042300422 0.0001358546 after 5205 LBFGS steps Proposed step size: 0.0002281003 New energy: -10089.7042300329 LBFGS step = 0.000228100 Function value and RMS = -10089.7042300329 0.0000778102 after 5206 LBFGS steps Proposed step size: 0.0001979065 New energy: -10089.7042300534 LBFGS step = 0.000197906 Function value and RMS = -10089.7042300534 0.0000647973 after 5207 LBFGS steps Proposed step size: 0.0002801932 New energy: -10089.7042301167 LBFGS step = 0.000280193 Function value and RMS = -10089.7042301167 0.0001166691 after 5208 LBFGS steps Proposed step size: 0.0001877080 New energy: -10089.7042301111 LBFGS step = 0.000187708 Function value and RMS = -10089.7042301111 0.0001058153 after 5209 LBFGS steps Proposed step size: 0.0000625387 New energy: -10089.7042301148 LBFGS step = 0.000062539 Function value and RMS = -10089.7042301148 0.0000826424 after 5210 LBFGS steps Proposed step size: 0.0001571750 New energy: -10089.7042301865 LBFGS step = 0.000157175 Function value and RMS = -10089.7042301865 0.0001278601 after 5211 LBFGS steps Proposed step size: 0.0001177831 New energy: -10089.7042302210 LBFGS step = 0.000117783 Function value and RMS = -10089.7042302210 0.0001273011 after 5212 LBFGS steps Proposed step size: 0.0000338321 New energy: -10089.7042301539 LBFGS step = 0.000033832 Function value and RMS = -10089.7042301539 0.0000830634 after 5213 LBFGS steps Proposed step size: 0.0002301307 New energy: -10089.7042302731 LBFGS step = 0.000230131 Function value and RMS = -10089.7042302731 0.0000632522 after 5214 LBFGS steps Proposed step size: 0.0001552454 New energy: -10089.7042302508 LBFGS step = 0.000155245 Function value and RMS = -10089.7042302508 0.0000787357 after 5215 LBFGS steps Proposed step size: 0.0004030792 New energy: -10089.7042302554 LBFGS step = 0.000403079 Function value and RMS = -10089.7042302554 0.0001242412 after 5216 LBFGS steps Proposed step size: 0.0000855717 New energy: -10089.7042303002 LBFGS step = 0.000085572 Function value and RMS = -10089.7042303002 0.0000761973 after 5217 LBFGS steps Proposed step size: 0.0000108358 New energy: -10089.7042302871 LBFGS step = 0.000010836 Function value and RMS = -10089.7042302871 0.0000751941 after 5218 LBFGS steps Proposed step size: 0.0000669076 New energy: -10089.7042303709 LBFGS step = 0.000066908 Function value and RMS = -10089.7042303709 0.0000927463 after 5219 LBFGS steps Proposed step size: 0.0002556471 New energy: -10089.7042303784 LBFGS step = 0.000255647 Function value and RMS = -10089.7042303784 0.0001793233 after 5220 LBFGS steps Proposed step size: 0.0000495282 New energy: -10089.7042303309 LBFGS step = 0.000049528 Function value and RMS = -10089.7042303309 0.0000744880 after 5221 LBFGS steps Proposed step size: 0.0001182719 New energy: -10089.7042303747 LBFGS step = 0.000118272 Function value and RMS = -10089.7042303747 0.0000597389 after 5222 LBFGS steps Proposed step size: 0.0001517928 New energy: -10089.7042303933 LBFGS step = 0.000151793 Function value and RMS = -10089.7042303933 0.0000713620 after 5223 LBFGS steps Proposed step size: 0.0002048100 New energy: -10089.7042304948 LBFGS step = 0.000204810 Function value and RMS = -10089.7042304948 0.0001151810 after 5224 LBFGS steps Proposed step size: 0.0002689580 New energy: -10089.7042304873 LBFGS step = 0.000268958 Function value and RMS = -10089.7042304873 0.0000918132 after 5225 LBFGS steps Proposed step size: 0.0000251110 New energy: -10089.7042305097 LBFGS step = 0.000025111 Function value and RMS = -10089.7042305097 0.0000551591 after 5226 LBFGS steps Proposed step size: 0.0000207790 New energy: -10089.7042304426 LBFGS step = 0.000020779 Function value and RMS = -10089.7042304426 0.0000699872 after 5227 LBFGS steps Proposed step size: 0.0000956695 New energy: -10089.7042305367 LBFGS step = 0.000095670 Function value and RMS = -10089.7042305367 0.0000946986 after 5228 LBFGS steps Proposed step size: 0.0002419493 New energy: -10089.7042305674 LBFGS step = 0.000241949 Function value and RMS = -10089.7042305674 0.0000848467 after 5229 LBFGS steps Proposed step size: 0.0002384836 New energy: -10089.7042305898 LBFGS step = 0.000238484 Function value and RMS = -10089.7042305898 0.0001140262 after 5230 LBFGS steps Proposed step size: 0.0002043003 New energy: -10089.7042305628 LBFGS step = 0.000204300 Function value and RMS = -10089.7042305628 0.0000736337 after 5231 LBFGS steps Proposed step size: 0.0001281856 New energy: -10089.7042306038 LBFGS step = 0.000128186 Function value and RMS = -10089.7042306038 0.0000737506 after 5232 LBFGS steps Proposed step size: 0.0001116419 New energy: -10089.7042306224 LBFGS step = 0.000111642 Function value and RMS = -10089.7042306224 0.0001181121 after 5233 LBFGS steps Proposed step size: 0.0001153996 New energy: -10089.7042306587 LBFGS step = 0.000115400 Function value and RMS = -10089.7042306587 0.0000779263 after 5234 LBFGS steps Proposed step size: 0.0000695161 New energy: -10089.7042307118 LBFGS step = 0.000069516 Function value and RMS = -10089.7042307118 0.0000731885 after 5235 LBFGS steps Proposed step size: 0.0001345717 New energy: -10089.7042307034 LBFGS step = 0.000134572 Function value and RMS = -10089.7042307034 0.0001161187 after 5236 LBFGS steps Proposed step size: 0.0001758987 New energy: -10089.7042307602 LBFGS step = 0.000175899 Function value and RMS = -10089.7042307602 0.0001011939 after 5237 LBFGS steps Proposed step size: 0.0000995236 New energy: -10089.7042307695 LBFGS step = 0.000099524 Function value and RMS = -10089.7042307695 0.0000728105 after 5238 LBFGS steps Proposed step size: 0.0002207499 New energy: -10089.7042307034 LBFGS step = 0.000220750 Function value and RMS = -10089.7042307034 0.0000876710 after 5239 LBFGS steps Proposed step size: 0.0001220621 New energy: -10089.7042308273 LBFGS step = 0.000122062 Function value and RMS = -10089.7042308273 0.0001006924 after 5240 LBFGS steps Proposed step size: 0.0000952476 New energy: -10089.7042307723 LBFGS step = 0.000095248 Function value and RMS = -10089.7042307723 0.0000856706 after 5241 LBFGS steps Proposed step size: 0.0001940603 New energy: -10089.7042308468 LBFGS step = 0.000194060 Function value and RMS = -10089.7042308468 0.0001580377 after 5242 LBFGS steps Proposed step size: 0.0000358464 New energy: -10089.7042308394 LBFGS step = 0.000035846 Function value and RMS = -10089.7042308394 0.0000748638 after 5243 LBFGS steps Proposed step size: 0.0000111512 New energy: -10089.7042307816 LBFGS step = 0.000011151 Function value and RMS = -10089.7042307816 0.0000703248 after 5244 LBFGS steps Proposed step size: 0.0001495591 New energy: -10089.7042308776 LBFGS step = 0.000149559 Function value and RMS = -10089.7042308776 0.0000863312 after 5245 LBFGS steps Proposed step size: 0.0002594198 New energy: -10089.7042308794 LBFGS step = 0.000259420 Function value and RMS = -10089.7042308794 0.0002079829 after 5246 LBFGS steps Proposed step size: 0.0000085344 New energy: -10089.7042309390 LBFGS step = 0.000008534 Function value and RMS = -10089.7042309390 0.0000796216 after 5247 LBFGS steps Proposed step size: 0.0000732813 New energy: -10089.7042309698 LBFGS step = 0.000073281 Function value and RMS = -10089.7042309698 0.0000562953 after 5248 LBFGS steps Proposed step size: 0.0001657859 New energy: -10089.7042309530 LBFGS step = 0.000165786 Function value and RMS = -10089.7042309530 0.0000817813 after 5249 LBFGS steps Proposed step size: 0.0001739707 New energy: -10089.7042310238 LBFGS step = 0.000173971 Function value and RMS = -10089.7042310238 0.0000856274 after 5250 LBFGS steps Proposed step size: 0.0004919952 New energy: -10089.7042310238 LBFGS step = 0.000491995 Function value and RMS = -10089.7042310238 0.0003082483 after 5251 LBFGS steps Proposed step size: 0.0000364772 New energy: -10089.7042310592 LBFGS step = 0.000036477 Function value and RMS = -10089.7042310592 0.0000795112 after 5252 LBFGS steps Proposed step size: 0.0000081701 New energy: -10089.7042310545 LBFGS step = 0.000008170 Function value and RMS = -10089.7042310545 0.0000511227 after 5253 LBFGS steps Proposed step size: 0.0001039035 New energy: -10089.7042310983 LBFGS step = 0.000103904 Function value and RMS = -10089.7042310983 0.0000701707 after 5254 LBFGS steps Proposed step size: 0.0001641022 New energy: -10089.7042311076 LBFGS step = 0.000164102 Function value and RMS = -10089.7042311076 0.0000838466 after 5255 LBFGS steps Proposed step size: 0.0005763318 New energy: -10089.7042310862 LBFGS step = 0.000576332 Function value and RMS = -10089.7042310862 0.0002810993 after 5256 LBFGS steps Proposed step size: 0.0000737034 New energy: -10089.7042311318 LBFGS step = 0.000073703 Function value and RMS = -10089.7042311318 0.0000629094 after 5257 LBFGS steps Proposed step size: 0.0000078685 New energy: -10089.7042311523 LBFGS step = 0.000007868 Function value and RMS = -10089.7042311523 0.0000572349 after 5258 LBFGS steps Proposed step size: 0.0001349047 New energy: -10089.7042311840 LBFGS step = 0.000134905 Function value and RMS = -10089.7042311840 0.0000740714 after 5259 LBFGS steps Proposed step size: 0.0002653183 New energy: -10089.7042311970 LBFGS step = 0.000265318 Function value and RMS = -10089.7042311970 0.0002110462 after 5260 LBFGS steps Proposed step size: 0.0000971040 New energy: -10089.7042312454 LBFGS step = 0.000097104 Function value and RMS = -10089.7042312454 0.0000757304 after 5261 LBFGS steps Proposed step size: 0.0000965788 New energy: -10089.7042312110 LBFGS step = 0.000096579 Function value and RMS = -10089.7042312110 0.0000580499 after 5262 LBFGS steps Proposed step size: 0.0001717610 New energy: -10089.7042312548 LBFGS step = 0.000171761 Function value and RMS = -10089.7042312548 0.0000737596 after 5263 LBFGS steps Proposed step size: 0.0002377173 New energy: -10089.7042312538 LBFGS step = 0.000237717 Function value and RMS = -10089.7042312538 0.0001027415 after 5264 LBFGS steps Proposed step size: 0.0004555332 New energy: -10089.7042313199 LBFGS step = 0.000455533 Function value and RMS = -10089.7042313199 0.0001486782 after 5265 LBFGS steps Proposed step size: 0.0000387659 New energy: -10089.7042313693 LBFGS step = 0.000038766 Function value and RMS = -10089.7042313693 0.0000640140 after 5266 LBFGS steps Proposed step size: 0.0000239232 New energy: -10089.7042313684 LBFGS step = 0.000023923 Function value and RMS = -10089.7042313684 0.0000690831 after 5267 LBFGS steps Proposed step size: 0.0000710950 New energy: -10089.7042314205 LBFGS step = 0.000071095 Function value and RMS = -10089.7042314205 0.0000832578 after 5268 LBFGS steps Proposed step size: 0.0002602551 New energy: -10089.7042313982 LBFGS step = 0.000260255 Function value and RMS = -10089.7042313982 0.0002019921 after 5269 LBFGS steps Proposed step size: 0.0001657637 New energy: -10089.7042314261 LBFGS step = 0.000165764 Function value and RMS = -10089.7042314261 0.0000749834 after 5270 LBFGS steps Proposed step size: 0.0001338787 New energy: -10089.7042313907 LBFGS step = 0.000133879 Function value and RMS = -10089.7042313907 0.0000597436 after 5271 LBFGS steps Proposed step size: 0.0001979659 New energy: -10089.7042314773 LBFGS step = 0.000197966 Function value and RMS = -10089.7042314773 0.0000796806 after 5272 LBFGS steps Proposed step size: 0.0002273504 New energy: -10089.7042315025 LBFGS step = 0.000227350 Function value and RMS = -10089.7042315025 0.0001057101 after 5273 LBFGS steps Proposed step size: 0.0003929492 New energy: -10089.7042315006 LBFGS step = 0.000392949 Function value and RMS = -10089.7042315006 0.0001450039 after 5274 LBFGS steps Proposed step size: 0.0000274879 New energy: -10089.7042315202 LBFGS step = 0.000027488 Function value and RMS = -10089.7042315202 0.0000683397 after 5275 LBFGS steps Proposed step size: 0.0000416937 New energy: -10089.7042316394 LBFGS step = 0.000041694 Function value and RMS = -10089.7042316394 0.0000778404 after 5276 LBFGS steps Proposed step size: 0.0000694955 New energy: -10089.7042315798 LBFGS step = 0.000069496 Function value and RMS = -10089.7042315798 0.0000912186 after 5277 LBFGS steps Proposed step size: 0.0003329629 New energy: -10089.7042315751 LBFGS step = 0.000332963 Function value and RMS = -10089.7042315751 0.0002299990 after 5278 LBFGS steps Proposed step size: 0.0001501650 New energy: -10089.7042316590 LBFGS step = 0.000150165 Function value and RMS = -10089.7042316590 0.0000793896 after 5279 LBFGS steps Proposed step size: 0.0001340554 New energy: -10089.7042316385 LBFGS step = 0.000134055 Function value and RMS = -10089.7042316385 0.0000610995 after 5280 LBFGS steps Proposed step size: 0.0002219801 New energy: -10089.7042316506 LBFGS step = 0.000221980 Function value and RMS = -10089.7042316506 0.0000785138 after 5281 LBFGS steps Proposed step size: 0.0002232754 New energy: -10089.7042316971 LBFGS step = 0.000223275 Function value and RMS = -10089.7042316971 0.0000962032 after 5282 LBFGS steps Proposed step size: 0.0004604163 New energy: -10089.7042316031 LBFGS step = 0.000460416 Function value and RMS = -10089.7042316031 0.0002116860 after 5283 LBFGS steps Proposed step size: 0.0000975163 New energy: -10089.7042316664 LBFGS step = 0.000097516 Function value and RMS = -10089.7042316664 0.0000677591 after 5284 LBFGS steps Proposed step size: 0.0000742244 New energy: -10089.7042317130 LBFGS step = 0.000074224 Function value and RMS = -10089.7042317130 0.0000648301 after 5285 LBFGS steps Proposed step size: 0.0000288174 New energy: -10089.7042318154 LBFGS step = 0.000028817 Function value and RMS = -10089.7042318154 0.0000857197 after 5286 LBFGS steps Proposed step size: 0.0001921130 New energy: -10089.7042317558 LBFGS step = 0.000192113 Function value and RMS = -10089.7042317558 0.0001481371 after 5287 LBFGS steps Proposed step size: 0.0002440739 New energy: -10089.7042317744 LBFGS step = 0.000244074 Function value and RMS = -10089.7042317744 0.0000735209 after 5288 LBFGS steps Proposed step size: 0.0002210024 New energy: -10089.7042318052 LBFGS step = 0.000221002 Function value and RMS = -10089.7042318052 0.0000601753 after 5289 LBFGS steps Proposed step size: 0.0002541528 New energy: -10089.7042319216 LBFGS step = 0.000254153 Function value and RMS = -10089.7042319216 0.0000852917 after 5290 LBFGS steps Proposed step size: 0.0002615647 New energy: -10089.7042319300 LBFGS step = 0.000261565 Function value and RMS = -10089.7042319300 0.0001229453 after 5291 LBFGS steps Proposed step size: 0.0000507657 New energy: -10089.7042318489 LBFGS step = 0.000050766 Function value and RMS = -10089.7042318489 0.0000772451 after 5292 LBFGS steps Proposed step size: 0.0000302225 New energy: -10089.7042318229 LBFGS step = 0.000030223 Function value and RMS = -10089.7042318229 0.0000679111 after 5293 LBFGS steps Proposed step size: 0.0000580597 New energy: -10089.7042319095 LBFGS step = 0.000058060 Function value and RMS = -10089.7042319095 0.0000944278 after 5294 LBFGS steps Proposed step size: 0.0001402185 New energy: -10089.7042318918 LBFGS step = 0.000140219 Function value and RMS = -10089.7042318918 0.0000861224 after 5295 LBFGS steps Proposed step size: 0.0002605646 New energy: -10089.7042319737 LBFGS step = 0.000260565 Function value and RMS = -10089.7042319737 0.0000927240 after 5296 LBFGS steps Proposed step size: 0.0003955177 New energy: -10089.7042320035 LBFGS step = 0.000395518 Function value and RMS = -10089.7042320035 0.0001181861 after 5297 LBFGS steps Proposed step size: 0.0000539554 New energy: -10089.7042320604 LBFGS step = 0.000053955 Function value and RMS = -10089.7042320604 0.0000699754 after 5298 LBFGS steps Proposed step size: 0.0000438904 New energy: -10089.7042320389 LBFGS step = 0.000043890 Function value and RMS = -10089.7042320389 0.0000757193 after 5299 LBFGS steps Proposed step size: 0.0001086613 New energy: -10089.7042320035 LBFGS step = 0.000108661 Function value and RMS = -10089.7042320035 0.0000925017 after 5300 LBFGS steps Proposed step size: 0.0002599795 New energy: -10089.7042321321 LBFGS step = 0.000259979 Function value and RMS = -10089.7042321321 0.0001929276 after 5301 LBFGS steps Proposed step size: 0.0000300376 New energy: -10089.7042320548 LBFGS step = 0.000030038 Function value and RMS = -10089.7042320548 0.0000676166 after 5302 LBFGS steps Proposed step size: 0.0000560140 New energy: -10089.7042320920 LBFGS step = 0.000056014 Function value and RMS = -10089.7042320920 0.0000585097 after 5303 LBFGS steps Proposed step size: 0.0001416186 New energy: -10089.7042321470 LBFGS step = 0.000141619 Function value and RMS = -10089.7042321470 0.0000752306 after 5304 LBFGS steps Proposed step size: 0.0002157458 New energy: -10089.7042321749 LBFGS step = 0.000215746 Function value and RMS = -10089.7042321749 0.0000948283 after 5305 LBFGS steps Proposed step size: 0.0004229276 New energy: -10089.7042321293 LBFGS step = 0.000422928 Function value and RMS = -10089.7042321293 0.0001674872 after 5306 LBFGS steps Proposed step size: 0.0000563958 New energy: -10089.7042321628 LBFGS step = 0.000056396 Function value and RMS = -10089.7042321628 0.0000566329 after 5307 LBFGS steps Proposed step size: 0.0000230235 New energy: -10089.7042321507 LBFGS step = 0.000023023 Function value and RMS = -10089.7042321507 0.0000580591 after 5308 LBFGS steps Proposed step size: 0.0000528612 New energy: -10089.7042322392 LBFGS step = 0.000052861 Function value and RMS = -10089.7042322392 0.0000717615 after 5309 LBFGS steps Proposed step size: 0.0001454519 New energy: -10089.7042323053 LBFGS step = 0.000145452 Function value and RMS = -10089.7042323053 0.0001443957 after 5310 LBFGS steps Proposed step size: 0.0001961456 New energy: -10089.7042322643 LBFGS step = 0.000196146 Function value and RMS = -10089.7042322643 0.0000676840 after 5311 LBFGS steps Proposed step size: 0.0001435744 New energy: -10089.7042322652 LBFGS step = 0.000143574 Function value and RMS = -10089.7042322652 0.0000544659 after 5312 LBFGS steps Proposed step size: 0.0001629231 New energy: -10089.7042322792 LBFGS step = 0.000162923 Function value and RMS = -10089.7042322792 0.0000774347 after 5313 LBFGS steps Proposed step size: 0.0002169382 New energy: -10089.7042322755 LBFGS step = 0.000216938 Function value and RMS = -10089.7042322755 0.0001164493 after 5314 LBFGS steps Proposed step size: 0.0000564643 New energy: -10089.7042323770 LBFGS step = 0.000056464 Function value and RMS = -10089.7042323770 0.0000740322 after 5315 LBFGS steps Proposed step size: 0.0000718128 New energy: -10089.7042323397 LBFGS step = 0.000071813 Function value and RMS = -10089.7042323397 0.0000635363 after 5316 LBFGS steps Proposed step size: 0.0000821769 New energy: -10089.7042323546 LBFGS step = 0.000082177 Function value and RMS = -10089.7042323546 0.0000875661 after 5317 LBFGS steps Proposed step size: 0.0001224462 New energy: -10089.7042323304 LBFGS step = 0.000122446 Function value and RMS = -10089.7042323304 0.0000758494 after 5318 LBFGS steps Proposed step size: 0.0002718719 New energy: -10089.7042323723 LBFGS step = 0.000271872 Function value and RMS = -10089.7042323723 0.0001063465 after 5319 LBFGS steps Proposed step size: 0.0002651445 New energy: -10089.7042324403 LBFGS step = 0.000265144 Function value and RMS = -10089.7042324403 0.0000907363 after 5320 LBFGS steps Proposed step size: 0.0000174885 New energy: -10089.7042324636 LBFGS step = 0.000017488 Function value and RMS = -10089.7042324636 0.0000586022 after 5321 LBFGS steps Proposed step size: 0.0000303559 New energy: -10089.7042324012 LBFGS step = 0.000030356 Function value and RMS = -10089.7042324012 0.0000565020 after 5322 LBFGS steps Proposed step size: 0.0001223752 New energy: -10089.7042324450 LBFGS step = 0.000122375 Function value and RMS = -10089.7042324450 0.0000912335 after 5323 LBFGS steps Proposed step size: 0.0001525361 New energy: -10089.7042324692 LBFGS step = 0.000152536 Function value and RMS = -10089.7042324692 0.0000645532 after 5324 LBFGS steps Proposed step size: 0.0001668649 New energy: -10089.7042325353 LBFGS step = 0.000166865 Function value and RMS = -10089.7042325353 0.0000640078 after 5325 LBFGS steps Proposed step size: 0.0002366961 New energy: -10089.7042325297 LBFGS step = 0.000236696 Function value and RMS = -10089.7042325297 0.0000879274 after 5326 LBFGS steps Proposed step size: 0.0000398094 New energy: -10089.7042325167 LBFGS step = 0.000039809 Function value and RMS = -10089.7042325167 0.0000626533 after 5327 LBFGS steps Proposed step size: 0.0000491646 New energy: -10089.7042325018 LBFGS step = 0.000049165 Function value and RMS = -10089.7042325018 0.0000611140 after 5328 LBFGS steps Proposed step size: 0.0000997272 New energy: -10089.7042325605 LBFGS step = 0.000099727 Function value and RMS = -10089.7042325605 0.0000864638 after 5329 LBFGS steps Proposed step size: 0.0001342781 New energy: -10089.7042326191 LBFGS step = 0.000134278 Function value and RMS = -10089.7042326191 0.0000654402 after 5330 LBFGS steps Proposed step size: 0.0001165538 New energy: -10089.7042326136 LBFGS step = 0.000116554 Function value and RMS = -10089.7042326136 0.0000605360 after 5331 LBFGS steps Proposed step size: 0.0001778764 New energy: -10089.7042325260 LBFGS step = 0.000177876 Function value and RMS = -10089.7042325260 0.0000756745 after 5332 LBFGS steps Proposed step size: 0.0000730441 New energy: -10089.7042326098 LBFGS step = 0.000073044 Function value and RMS = -10089.7042326098 0.0000654826 after 5333 LBFGS steps Proposed step size: 0.0000848715 New energy: -10089.7042326853 LBFGS step = 0.000084871 Function value and RMS = -10089.7042326853 0.0000667531 after 5334 LBFGS steps Proposed step size: 0.0001500433 New energy: -10089.7042326797 LBFGS step = 0.000150043 Function value and RMS = -10089.7042326797 0.0001061878 after 5335 LBFGS steps Proposed step size: 0.0000792217 New energy: -10089.7042325977 LBFGS step = 0.000079222 Function value and RMS = -10089.7042325977 0.0000593283 after 5336 LBFGS steps Proposed step size: 0.0000649150 New energy: -10089.7042327160 LBFGS step = 0.000064915 Function value and RMS = -10089.7042327160 0.0000569325 after 5337 LBFGS steps Proposed step size: 0.0001184443 New energy: -10089.7042326117 LBFGS step = 0.000118444 Function value and RMS = -10089.7042326117 0.0000730014 after 5338 LBFGS steps Proposed step size: 0.0001634530 New energy: -10089.7042326881 LBFGS step = 0.000163453 Function value and RMS = -10089.7042326881 0.0001250593 after 5339 LBFGS steps Proposed step size: 0.0000638914 New energy: -10089.7042327104 LBFGS step = 0.000063891 Function value and RMS = -10089.7042327104 0.0000675560 after 5340 LBFGS steps Proposed step size: 0.0000721646 New energy: -10089.7042326806 LBFGS step = 0.000072165 Function value and RMS = -10089.7042326806 0.0000586321 after 5341 LBFGS steps Proposed step size: 0.0000670340 New energy: -10089.7042327346 LBFGS step = 0.000067034 Function value and RMS = -10089.7042327346 0.0000720155 after 5342 LBFGS steps Proposed step size: 0.0001589275 New energy: -10089.7042327169 LBFGS step = 0.000158928 Function value and RMS = -10089.7042327169 0.0001264472 after 5343 LBFGS steps Proposed step size: 0.0001509270 New energy: -10089.7042328063 LBFGS step = 0.000150927 Function value and RMS = -10089.7042328063 0.0000696063 after 5344 LBFGS steps Proposed step size: 0.0000575886 New energy: -10089.7042327989 LBFGS step = 0.000057589 Function value and RMS = -10089.7042327989 0.0000547560 after 5345 LBFGS steps Proposed step size: 0.0001040088 New energy: -10089.7042327356 LBFGS step = 0.000104009 Function value and RMS = -10089.7042327356 0.0000806560 after 5346 LBFGS steps Proposed step size: 0.0001141619 New energy: -10089.7042328678 LBFGS step = 0.000114162 Function value and RMS = -10089.7042328678 0.0001058475 after 5347 LBFGS steps Proposed step size: 0.0000581829 New energy: -10089.7042328389 LBFGS step = 0.000058183 Function value and RMS = -10089.7042328389 0.0000681606 after 5348 LBFGS steps Proposed step size: 0.0001379442 New energy: -10089.7042329125 LBFGS step = 0.000137944 Function value and RMS = -10089.7042329125 0.0000646751 after 5349 LBFGS steps Proposed step size: 0.0000894095 New energy: -10089.7042328436 LBFGS step = 0.000089409 Function value and RMS = -10089.7042328436 0.0000764638 after 5350 LBFGS steps Proposed step size: 0.0002304515 New energy: -10089.7042328473 LBFGS step = 0.000230451 Function value and RMS = -10089.7042328473 0.0000814356 after 5351 LBFGS steps Proposed step size: 0.0001843880 New energy: -10089.7042328548 LBFGS step = 0.000184388 Function value and RMS = -10089.7042328548 0.0001395966 after 5352 LBFGS steps Proposed step size: 0.0000271815 New energy: -10089.7042328408 LBFGS step = 0.000027182 Function value and RMS = -10089.7042328408 0.0000688557 after 5353 LBFGS steps Proposed step size: 0.0000334183 New energy: -10089.7042330001 LBFGS step = 0.000033418 Function value and RMS = -10089.7042330001 0.0000584037 after 5354 LBFGS steps Proposed step size: 0.0000683033 New energy: -10089.7042329283 LBFGS step = 0.000068303 Function value and RMS = -10089.7042329283 0.0000664273 after 5355 LBFGS steps Proposed step size: 0.0002100202 New energy: -10089.7042329442 LBFGS step = 0.000210020 Function value and RMS = -10089.7042329442 0.0001443479 after 5356 LBFGS steps Proposed step size: 0.0001254625 New energy: -10089.7042329935 LBFGS step = 0.000125462 Function value and RMS = -10089.7042329935 0.0000644661 after 5357 LBFGS steps Proposed step size: 0.0000678895 New energy: -10089.7042330131 LBFGS step = 0.000067890 Function value and RMS = -10089.7042330131 0.0000539872 after 5358 LBFGS steps Proposed step size: 0.0001157847 New energy: -10089.7042330261 LBFGS step = 0.000115785 Function value and RMS = -10089.7042330261 0.0000721389 after 5359 LBFGS steps Proposed step size: 0.0001699105 New energy: -10089.7042330671 LBFGS step = 0.000169911 Function value and RMS = -10089.7042330671 0.0001437774 after 5360 LBFGS steps Proposed step size: 0.0000329212 New energy: -10089.7042330066 LBFGS step = 0.000032921 Function value and RMS = -10089.7042330066 0.0000704191 after 5361 LBFGS steps Proposed step size: 0.0000636286 New energy: -10089.7042330364 LBFGS step = 0.000063629 Function value and RMS = -10089.7042330364 0.0000570204 after 5362 LBFGS steps Proposed step size: 0.0000887086 New energy: -10089.7042331174 LBFGS step = 0.000088709 Function value and RMS = -10089.7042331174 0.0000697663 after 5363 LBFGS steps Proposed step size: 0.0002009811 New energy: -10089.7042330923 LBFGS step = 0.000200981 Function value and RMS = -10089.7042330923 0.0000878099 after 5364 LBFGS steps Proposed step size: 0.0004245259 New energy: -10089.7042331118 LBFGS step = 0.000424526 Function value and RMS = -10089.7042331118 0.0002508504 after 5365 LBFGS steps Proposed step size: 0.0000987641 New energy: -10089.7042330503 LBFGS step = 0.000098764 Function value and RMS = -10089.7042330503 0.0000563900 after 5366 LBFGS steps Proposed step size: 0.0000034897 New energy: -10089.7042331817 LBFGS step = 0.000003490 Function value and RMS = -10089.7042331817 0.0000491952 after 5367 LBFGS steps Proposed step size: 0.0000797047 New energy: -10089.7042331295 LBFGS step = 0.000079705 Function value and RMS = -10089.7042331295 0.0000654431 after 5368 LBFGS steps Proposed step size: 0.0001621359 New energy: -10089.7042331807 LBFGS step = 0.000162136 Function value and RMS = -10089.7042331807 0.0001169873 after 5369 LBFGS steps Proposed step size: 0.0002185211 New energy: -10089.7042332720 LBFGS step = 0.000218521 Function value and RMS = -10089.7042332720 0.0000706848 after 5370 LBFGS steps Proposed step size: 0.0001192404 New energy: -10089.7042332850 LBFGS step = 0.000119240 Function value and RMS = -10089.7042332850 0.0000536079 after 5371 LBFGS steps Proposed step size: 0.0001948374 New energy: -10089.7042332310 LBFGS step = 0.000194837 Function value and RMS = -10089.7042332310 0.0000909965 after 5372 LBFGS steps Proposed step size: 0.0001702543 New energy: -10089.7042333614 LBFGS step = 0.000170254 Function value and RMS = -10089.7042333614 0.0001162307 after 5373 LBFGS steps Proposed step size: 0.0000143059 New energy: -10089.7042332413 LBFGS step = 0.000014306 Function value and RMS = -10089.7042332413 0.0000674948 after 5374 LBFGS steps Proposed step size: 0.0000771084 New energy: -10089.7042333214 LBFGS step = 0.000077108 Function value and RMS = -10089.7042333214 0.0000593104 after 5375 LBFGS steps Proposed step size: 0.0000812829 New energy: -10089.7042332394 LBFGS step = 0.000081283 Function value and RMS = -10089.7042332394 0.0000665700 after 5376 LBFGS steps Proposed step size: 0.0003420187 New energy: -10089.7042332403 LBFGS step = 0.000342019 Function value and RMS = -10089.7042332403 0.0002060712 after 5377 LBFGS steps Proposed step size: 0.0001045477 New energy: -10089.7042333260 LBFGS step = 0.000104548 Function value and RMS = -10089.7042333260 0.0000633914 after 5378 LBFGS steps Proposed step size: 0.0000314472 New energy: -10089.7042333568 LBFGS step = 0.000031447 Function value and RMS = -10089.7042333568 0.0000542639 after 5379 LBFGS steps Proposed step size: 0.0001134291 New energy: -10089.7042334415 LBFGS step = 0.000113429 Function value and RMS = -10089.7042334415 0.0000698503 after 5380 LBFGS steps Proposed step size: 0.0002052191 New energy: -10089.7042334089 LBFGS step = 0.000205219 Function value and RMS = -10089.7042334089 0.0001316333 after 5381 LBFGS steps Proposed step size: 0.0001804667 New energy: -10089.7042334443 LBFGS step = 0.000180467 Function value and RMS = -10089.7042334443 0.0000714521 after 5382 LBFGS steps Proposed step size: 0.0001052099 New energy: -10089.7042334462 LBFGS step = 0.000105210 Function value and RMS = -10089.7042334462 0.0000534800 after 5383 LBFGS steps Proposed step size: 0.0001273285 New energy: -10089.7042334089 LBFGS step = 0.000127328 Function value and RMS = -10089.7042334089 0.0000793169 after 5384 LBFGS steps Proposed step size: 0.0001594093 New energy: -10089.7042335104 LBFGS step = 0.000159409 Function value and RMS = -10089.7042335104 0.0001075841 after 5385 LBFGS steps Proposed step size: 0.0000780717 New energy: -10089.7042334955 LBFGS step = 0.000078072 Function value and RMS = -10089.7042334955 0.0000729886 after 5386 LBFGS steps Proposed step size: 0.0001659965 New energy: -10089.7042334555 LBFGS step = 0.000165997 Function value and RMS = -10089.7042334555 0.0000689008 after 5387 LBFGS steps Proposed step size: 0.0001096306 New energy: -10089.7042335747 LBFGS step = 0.000109631 Function value and RMS = -10089.7042335747 0.0000930977 after 5388 LBFGS steps Proposed step size: 0.0000961621 New energy: -10089.7042335328 LBFGS step = 0.000096162 Function value and RMS = -10089.7042335328 0.0000778155 after 5389 LBFGS steps Proposed step size: 0.0002614493 New energy: -10089.7042336026 LBFGS step = 0.000261449 Function value and RMS = -10089.7042336026 0.0001502508 after 5390 LBFGS steps Proposed step size: 0.0001666396 New energy: -10089.7042335924 LBFGS step = 0.000166640 Function value and RMS = -10089.7042335924 0.0000870641 after 5391 LBFGS steps Proposed step size: 0.0000344578 New energy: -10089.7042336157 LBFGS step = 0.000034458 Function value and RMS = -10089.7042336157 0.0000612224 after 5392 LBFGS steps Proposed step size: 0.0000349144 New energy: -10089.7042336827 LBFGS step = 0.000034914 Function value and RMS = -10089.7042336827 0.0000522366 after 5393 LBFGS steps Proposed step size: 0.0001945305 New energy: -10089.7042335905 LBFGS step = 0.000194531 Function value and RMS = -10089.7042335905 0.0001384763 after 5394 LBFGS steps Proposed step size: 0.0001107672 New energy: -10089.7042336417 LBFGS step = 0.000110767 Function value and RMS = -10089.7042336417 0.0000734900 after 5395 LBFGS steps Proposed step size: 0.0001792057 New energy: -10089.7042336892 LBFGS step = 0.000179206 Function value and RMS = -10089.7042336892 0.0000561390 after 5396 LBFGS steps Proposed step size: 0.0001441453 New energy: -10089.7042337600 LBFGS step = 0.000144145 Function value and RMS = -10089.7042337600 0.0000662972 after 5397 LBFGS steps Proposed step size: 0.0002210463 New energy: -10089.7042337069 LBFGS step = 0.000221046 Function value and RMS = -10089.7042337069 0.0001340163 after 5398 LBFGS steps Proposed step size: 0.0001277359 New energy: -10089.7042337507 LBFGS step = 0.000127736 Function value and RMS = -10089.7042337507 0.0000711207 after 5399 LBFGS steps Proposed step size: 0.0000112572 New energy: -10089.7042337302 LBFGS step = 0.000011257 Function value and RMS = -10089.7042337302 0.0000594302 after 5400 LBFGS steps Proposed step size: 0.0000464660 New energy: -10089.7042336939 LBFGS step = 0.000046466 Function value and RMS = -10089.7042336939 0.0000892285 after 5401 LBFGS steps Proposed step size: 0.0001575207 New energy: -10089.7042337768 LBFGS step = 0.000157521 Function value and RMS = -10089.7042337768 0.0001269194 after 5402 LBFGS steps Proposed step size: 0.0000880187 New energy: -10089.7042337274 LBFGS step = 0.000088019 Function value and RMS = -10089.7042337274 0.0000749049 after 5403 LBFGS steps Proposed step size: 0.0002545992 New energy: -10089.7042337675 LBFGS step = 0.000254599 Function value and RMS = -10089.7042337675 0.0000652983 after 5404 LBFGS steps Proposed step size: 0.0001399013 New energy: -10089.7042337954 LBFGS step = 0.000139901 Function value and RMS = -10089.7042337954 0.0000750174 after 5405 LBFGS steps Proposed step size: 0.0003675980 New energy: -10089.7042338373 LBFGS step = 0.000367598 Function value and RMS = -10089.7042338373 0.0002209223 after 5406 LBFGS steps Proposed step size: 0.0000096745 New energy: -10089.7042337991 LBFGS step = 0.000009674 Function value and RMS = -10089.7042337991 0.0000652553 after 5407 LBFGS steps Proposed step size: 0.0000491978 New energy: -10089.7042338792 LBFGS step = 0.000049198 Function value and RMS = -10089.7042338792 0.0000550516 after 5408 LBFGS steps Proposed step size: 0.0000189719 New energy: -10089.7042339258 LBFGS step = 0.000018972 Function value and RMS = -10089.7042339258 0.0000704587 after 5409 LBFGS steps Proposed step size: 0.0001619034 New energy: -10089.7042338876 LBFGS step = 0.000161903 Function value and RMS = -10089.7042338876 0.0001087303 after 5410 LBFGS steps Proposed step size: 0.0002717583 New energy: -10089.7042339165 LBFGS step = 0.000271758 Function value and RMS = -10089.7042339165 0.0000900354 after 5411 LBFGS steps Proposed step size: 0.0001623545 New energy: -10089.7042339435 LBFGS step = 0.000162355 Function value and RMS = -10089.7042339435 0.0000639796 after 5412 LBFGS steps Proposed step size: 0.0002445143 New energy: -10089.7042339705 LBFGS step = 0.000244514 Function value and RMS = -10089.7042339705 0.0000765963 after 5413 LBFGS steps Proposed step size: 0.0001079619 New energy: -10089.7042340431 LBFGS step = 0.000107962 Function value and RMS = -10089.7042340431 0.0000962696 after 5414 LBFGS steps Proposed step size: 0.0001126692 New energy: -10089.7042339789 LBFGS step = 0.000112669 Function value and RMS = -10089.7042339789 0.0000754770 after 5415 LBFGS steps Proposed step size: 0.0001773029 New energy: -10089.7042340022 LBFGS step = 0.000177303 Function value and RMS = -10089.7042340022 0.0001544522 after 5416 LBFGS steps Proposed step size: 0.0000080527 New energy: -10089.7042340674 LBFGS step = 0.000008053 Function value and RMS = -10089.7042340674 0.0000670070 after 5417 LBFGS steps Proposed step size: 0.0000268725 New energy: -10089.7042340683 LBFGS step = 0.000026872 Function value and RMS = -10089.7042340683 0.0000629209 after 5418 LBFGS steps Proposed step size: 0.0001652662 New energy: -10089.7042340273 LBFGS step = 0.000165266 Function value and RMS = -10089.7042340273 0.0000777191 after 5419 LBFGS steps Proposed step size: 0.0002325904 New energy: -10089.7042340999 LBFGS step = 0.000232590 Function value and RMS = -10089.7042340999 0.0001073026 after 5420 LBFGS steps Proposed step size: 0.0003465355 New energy: -10089.7042340701 LBFGS step = 0.000346535 Function value and RMS = -10089.7042340701 0.0000789808 after 5421 LBFGS steps Proposed step size: 0.0001073149 New energy: -10089.7042341400 LBFGS step = 0.000107315 Function value and RMS = -10089.7042341400 0.0000620372 after 5422 LBFGS steps Proposed step size: 0.0001148773 New energy: -10089.7042341139 LBFGS step = 0.000114877 Function value and RMS = -10089.7042341139 0.0000845608 after 5423 LBFGS steps Proposed step size: 0.0000819180 New energy: -10089.7042341325 LBFGS step = 0.000081918 Function value and RMS = -10089.7042341325 0.0000952853 after 5424 LBFGS steps Proposed step size: 0.0001069731 New energy: -10089.7042342061 LBFGS step = 0.000106973 Function value and RMS = -10089.7042342061 0.0000747378 after 5425 LBFGS steps Proposed step size: 0.0002473184 New energy: -10089.7042341605 LBFGS step = 0.000247318 Function value and RMS = -10089.7042341605 0.0001189142 after 5426 LBFGS steps Proposed step size: 0.0001372903 New energy: -10089.7042342890 LBFGS step = 0.000137290 Function value and RMS = -10089.7042342890 0.0000816975 after 5427 LBFGS steps Proposed step size: 0.0000676113 New energy: -10089.7042342806 LBFGS step = 0.000067611 Function value and RMS = -10089.7042342806 0.0000687403 after 5428 LBFGS steps Proposed step size: 0.0002619563 New energy: -10089.7042341800 LBFGS step = 0.000261956 Function value and RMS = -10089.7042341800 0.0000884780 after 5429 LBFGS steps Proposed step size: 0.0001822230 New energy: -10089.7042342583 LBFGS step = 0.000182223 Function value and RMS = -10089.7042342583 0.0001205860 after 5430 LBFGS steps Proposed step size: 0.0000472028 New energy: -10089.7042343207 LBFGS step = 0.000047203 Function value and RMS = -10089.7042343207 0.0000799895 after 5431 LBFGS steps Proposed step size: 0.0001578447 New energy: -10089.7042343188 LBFGS step = 0.000157845 Function value and RMS = -10089.7042343188 0.0000641588 after 5432 LBFGS steps Proposed step size: 0.0001161765 New energy: -10089.7042343393 LBFGS step = 0.000116177 Function value and RMS = -10089.7042343393 0.0000741146 after 5433 LBFGS steps Proposed step size: 0.0004398289 New energy: -10089.7042343169 LBFGS step = 0.000439829 Function value and RMS = -10089.7042343169 0.0001788825 after 5434 LBFGS steps Proposed step size: 0.0000925107 New energy: -10089.7042343514 LBFGS step = 0.000092511 Function value and RMS = -10089.7042343514 0.0000707738 after 5435 LBFGS steps Proposed step size: 0.0000177876 New energy: -10089.7042344045 LBFGS step = 0.000017788 Function value and RMS = -10089.7042344045 0.0000631340 after 5436 LBFGS steps Proposed step size: 0.0001270476 New energy: -10089.7042344194 LBFGS step = 0.000127048 Function value and RMS = -10089.7042344194 0.0000793422 after 5437 LBFGS steps Proposed step size: 0.0002697346 New energy: -10089.7042344101 LBFGS step = 0.000269735 Function value and RMS = -10089.7042344101 0.0001714916 after 5438 LBFGS steps Proposed step size: 0.0001067790 New energy: -10089.7042344986 LBFGS step = 0.000106779 Function value and RMS = -10089.7042344986 0.0000840171 after 5439 LBFGS steps Proposed step size: 0.0001505911 New energy: -10089.7042344986 LBFGS step = 0.000150591 Function value and RMS = -10089.7042344986 0.0000642521 after 5440 LBFGS steps Proposed step size: 0.0001442899 New energy: -10089.7042345190 LBFGS step = 0.000144290 Function value and RMS = -10089.7042345190 0.0000767836 after 5441 LBFGS steps Proposed step size: 0.0002441156 New energy: -10089.7042345395 LBFGS step = 0.000244116 Function value and RMS = -10089.7042345395 0.0000988279 after 5442 LBFGS steps Proposed step size: 0.0004330103 New energy: -10089.7042344911 LBFGS step = 0.000433010 Function value and RMS = -10089.7042344911 0.0002078374 after 5443 LBFGS steps Proposed step size: 0.0001107706 New energy: -10089.7042345479 LBFGS step = 0.000110771 Function value and RMS = -10089.7042345479 0.0000617912 after 5444 LBFGS steps Proposed step size: 0.0000267009 New energy: -10089.7042345302 LBFGS step = 0.000026701 Function value and RMS = -10089.7042345302 0.0000575505 after 5445 LBFGS steps Proposed step size: 0.0000731871 New energy: -10089.7042345833 LBFGS step = 0.000073187 Function value and RMS = -10089.7042345833 0.0000765407 after 5446 LBFGS steps Proposed step size: 0.0002116341 New energy: -10089.7042346532 LBFGS step = 0.000211634 Function value and RMS = -10089.7042346532 0.0001332634 after 5447 LBFGS steps Proposed step size: 0.0002923469 New energy: -10089.7042345982 LBFGS step = 0.000292347 Function value and RMS = -10089.7042345982 0.0000804968 after 5448 LBFGS steps Proposed step size: 0.0001688873 New energy: -10089.7042346960 LBFGS step = 0.000168887 Function value and RMS = -10089.7042346960 0.0000622055 after 5449 LBFGS steps Proposed step size: 0.0002791008 New energy: -10089.7042346857 LBFGS step = 0.000279101 Function value and RMS = -10089.7042346857 0.0001020794 after 5450 LBFGS steps Proposed step size: 0.0001562243 New energy: -10089.7042346830 LBFGS step = 0.000156224 Function value and RMS = -10089.7042346830 0.0001095662 after 5451 LBFGS steps Proposed step size: 0.0000651339 New energy: -10089.7042347668 LBFGS step = 0.000065134 Function value and RMS = -10089.7042347668 0.0000845161 after 5452 LBFGS steps Proposed step size: 0.0001373899 New energy: -10089.7042347556 LBFGS step = 0.000137390 Function value and RMS = -10089.7042347556 0.0001136407 after 5453 LBFGS steps Proposed step size: 0.0001155750 New energy: -10089.7042347696 LBFGS step = 0.000115575 Function value and RMS = -10089.7042347696 0.0000982637 after 5454 LBFGS steps Proposed step size: 0.0000638263 New energy: -10089.7042348171 LBFGS step = 0.000063826 Function value and RMS = -10089.7042348171 0.0000807022 after 5455 LBFGS steps Proposed step size: 0.0004330113 New energy: -10089.7042347593 LBFGS step = 0.000433011 Function value and RMS = -10089.7042347593 0.0001067505 after 5456 LBFGS steps Proposed step size: 0.0001659120 New energy: -10089.7042347854 LBFGS step = 0.000165912 Function value and RMS = -10089.7042347854 0.0001292981 after 5457 LBFGS steps Proposed step size: 0.0000137861 New energy: -10089.7042348264 LBFGS step = 0.000013786 Function value and RMS = -10089.7042348264 0.0000870550 after 5458 LBFGS steps Proposed step size: 0.0001689660 New energy: -10089.7042349409 LBFGS step = 0.000168966 Function value and RMS = -10089.7042349409 0.0000656995 after 5459 LBFGS steps Proposed step size: 0.0001498520 New energy: -10089.7042348171 LBFGS step = 0.000149852 Function value and RMS = -10089.7042348171 0.0000763524 after 5460 LBFGS steps Proposed step size: 0.0005050645 New energy: -10089.7042348152 LBFGS step = 0.000505064 Function value and RMS = -10089.7042348152 0.0003371769 after 5461 LBFGS steps Proposed step size: 0.0000121984 New energy: -10089.7042349204 LBFGS step = 0.000012198 Function value and RMS = -10089.7042349204 0.0000762564 after 5462 LBFGS steps Proposed step size: 0.0000215245 New energy: -10089.7042349903 LBFGS step = 0.000021525 Function value and RMS = -10089.7042349903 0.0000511226 after 5463 LBFGS steps Proposed step size: 0.0001400894 New energy: -10089.7042349633 LBFGS step = 0.000140089 Function value and RMS = -10089.7042349633 0.0000680941 after 5464 LBFGS steps Proposed step size: 0.0001611982 New energy: -10089.7042349605 LBFGS step = 0.000161198 Function value and RMS = -10089.7042349605 0.0000795253 after 5465 LBFGS steps Proposed step size: 0.0005096346 New energy: -10089.7042349791 LBFGS step = 0.000509635 Function value and RMS = -10089.7042349791 0.0002771714 after 5466 LBFGS steps Proposed step size: 0.0000665326 New energy: -10089.7042350927 LBFGS step = 0.000066533 Function value and RMS = -10089.7042350927 0.0000611438 after 5467 LBFGS steps Proposed step size: 0.0000062364 New energy: -10089.7042350098 LBFGS step = 0.000006236 Function value and RMS = -10089.7042350098 0.0000530455 after 5468 LBFGS steps Proposed step size: 0.0001199921 New energy: -10089.7042350508 LBFGS step = 0.000119992 Function value and RMS = -10089.7042350508 0.0000705371 after 5469 LBFGS steps Proposed step size: 0.0002438643 New energy: -10089.7042351626 LBFGS step = 0.000243864 Function value and RMS = -10089.7042351626 0.0001464298 after 5470 LBFGS steps Proposed step size: 0.0001683326 New energy: -10089.7042351551 LBFGS step = 0.000168333 Function value and RMS = -10089.7042351551 0.0000719821 after 5471 LBFGS steps Proposed step size: 0.0001505779 New energy: -10089.7042351710 LBFGS step = 0.000150578 Function value and RMS = -10089.7042351710 0.0000567682 after 5472 LBFGS steps Proposed step size: 0.0001726565 New energy: -10089.7042351803 LBFGS step = 0.000172656 Function value and RMS = -10089.7042351803 0.0000720625 after 5473 LBFGS steps Proposed step size: 0.0002420709 New energy: -10089.7042351281 LBFGS step = 0.000242071 Function value and RMS = -10089.7042351281 0.0001334242 after 5474 LBFGS steps Proposed step size: 0.0000792055 New energy: -10089.7042351738 LBFGS step = 0.000079205 Function value and RMS = -10089.7042351738 0.0000709169 after 5475 LBFGS steps Proposed step size: 0.0000506700 New energy: -10089.7042351989 LBFGS step = 0.000050670 Function value and RMS = -10089.7042351989 0.0000601338 after 5476 LBFGS steps Proposed step size: 0.0000753770 New energy: -10089.7042352315 LBFGS step = 0.000075377 Function value and RMS = -10089.7042352315 0.0000726423 after 5477 LBFGS steps Proposed step size: 0.0002174693 New energy: -10089.7042352380 LBFGS step = 0.000217469 Function value and RMS = -10089.7042352380 0.0001311196 after 5478 LBFGS steps Proposed step size: 0.0001889109 New energy: -10089.7042352902 LBFGS step = 0.000188911 Function value and RMS = -10089.7042352902 0.0000780043 after 5479 LBFGS steps Proposed step size: 0.0001376882 New energy: -10089.7042352324 LBFGS step = 0.000137688 Function value and RMS = -10089.7042352324 0.0000632880 after 5480 LBFGS steps Proposed step size: 0.0002148999 New energy: -10089.7042353563 LBFGS step = 0.000214900 Function value and RMS = -10089.7042353563 0.0000932919 after 5481 LBFGS steps Proposed step size: 0.0001741176 New energy: -10089.7042353451 LBFGS step = 0.000174118 Function value and RMS = -10089.7042353451 0.0001016878 after 5482 LBFGS steps Proposed step size: 0.0000643705 New energy: -10089.7042353507 LBFGS step = 0.000064371 Function value and RMS = -10089.7042353507 0.0000748314 after 5483 LBFGS steps Proposed step size: 0.0001655186 New energy: -10089.7042354262 LBFGS step = 0.000165519 Function value and RMS = -10089.7042354262 0.0000877235 after 5484 LBFGS steps Proposed step size: 0.0001155779 New energy: -10089.7042352939 LBFGS step = 0.000115578 Function value and RMS = -10089.7042352939 0.0001065382 after 5485 LBFGS steps Proposed step size: 0.0000542021 New energy: -10089.7042353777 LBFGS step = 0.000054202 Function value and RMS = -10089.7042353777 0.0000790160 after 5486 LBFGS steps Proposed step size: 0.0002867832 New energy: -10089.7042354029 LBFGS step = 0.000286783 Function value and RMS = -10089.7042354029 0.0000696445 after 5487 LBFGS steps Proposed step size: 0.0001446663 New energy: -10089.7042354411 LBFGS step = 0.000144666 Function value and RMS = -10089.7042354411 0.0001116921 after 5488 LBFGS steps Proposed step size: 0.0000897809 New energy: -10089.7042354085 LBFGS step = 0.000089781 Function value and RMS = -10089.7042354085 0.0000860339 after 5489 LBFGS steps Proposed step size: 0.0003145540 New energy: -10089.7042355258 LBFGS step = 0.000314554 Function value and RMS = -10089.7042355258 0.0000716934 after 5490 LBFGS steps Proposed step size: 0.0001587478 New energy: -10089.7042354783 LBFGS step = 0.000158748 Function value and RMS = -10089.7042354783 0.0001333097 after 5491 LBFGS steps Proposed step size: 0.0000242389 New energy: -10089.7042355156 LBFGS step = 0.000024239 Function value and RMS = -10089.7042355156 0.0000781857 after 5492 LBFGS steps Proposed step size: 0.0001080119 New energy: -10089.7042354904 LBFGS step = 0.000108012 Function value and RMS = -10089.7042354904 0.0000631439 after 5493 LBFGS steps Proposed step size: 0.0001429570 New energy: -10089.7042355426 LBFGS step = 0.000142957 Function value and RMS = -10089.7042355426 0.0000776782 after 5494 LBFGS steps Proposed step size: 0.0002903503 New energy: -10089.7042355742 LBFGS step = 0.000290350 Function value and RMS = -10089.7042355742 0.0001000575 after 5495 LBFGS steps Proposed step size: 0.0006136149 New energy: -10089.7042355072 LBFGS step = 0.000613615 Function value and RMS = -10089.7042355072 0.0003187587 after 5496 LBFGS steps Proposed step size: 0.0002049276 New energy: -10089.7042355901 LBFGS step = 0.000204928 Function value and RMS = -10089.7042355901 0.0000610183 after 5497 LBFGS steps Proposed step size: 0.0000115440 New energy: -10089.7042355817 LBFGS step = 0.000011544 Function value and RMS = -10089.7042355817 0.0000518380 after 5498 LBFGS steps Proposed step size: 0.0000824079 New energy: -10089.7042355696 LBFGS step = 0.000082408 Function value and RMS = -10089.7042355696 0.0000699411 after 5499 LBFGS steps Proposed step size: 0.0001830336 New energy: -10089.7042356851 LBFGS step = 0.000183034 Function value and RMS = -10089.7042356851 0.0001125457 after 5500 LBFGS steps Proposed step size: 0.0002912663 New energy: -10089.7042357586 LBFGS step = 0.000291266 Function value and RMS = -10089.7042357586 0.0000888263 after 5501 LBFGS steps Proposed step size: 0.0001101821 New energy: -10089.7042357046 LBFGS step = 0.000110182 Function value and RMS = -10089.7042357046 0.0000586558 after 5502 LBFGS steps Proposed step size: 0.0001841917 New energy: -10089.7042358117 LBFGS step = 0.000184192 Function value and RMS = -10089.7042358117 0.0000793224 after 5503 LBFGS steps Proposed step size: 0.0001065749 New energy: -10089.7042357465 LBFGS step = 0.000106575 Function value and RMS = -10089.7042357465 0.0000941753 after 5504 LBFGS steps Proposed step size: 0.0001402721 New energy: -10089.7042358005 LBFGS step = 0.000140272 Function value and RMS = -10089.7042358005 0.0000785578 after 5505 LBFGS steps Proposed step size: 0.0003104485 New energy: -10089.7042358508 LBFGS step = 0.000310448 Function value and RMS = -10089.7042358508 0.0001680575 after 5506 LBFGS steps Proposed step size: 0.0000063696 New energy: -10089.7042357950 LBFGS step = 0.000006370 Function value and RMS = -10089.7042357950 0.0000641079 after 5507 LBFGS steps Proposed step size: 0.0000121417 New energy: -10089.7042357475 LBFGS step = 0.000012142 Function value and RMS = -10089.7042357475 0.0000588976 after 5508 LBFGS steps Proposed step size: 0.0001479275 New energy: -10089.7042358257 LBFGS step = 0.000147928 Function value and RMS = -10089.7042358257 0.0000756224 after 5509 LBFGS steps Proposed step size: 0.0002498556 New energy: -10089.7042358276 LBFGS step = 0.000249856 Function value and RMS = -10089.7042358276 0.0001487309 after 5510 LBFGS steps Proposed step size: 0.0001520133 New energy: -10089.7042359076 LBFGS step = 0.000152013 Function value and RMS = -10089.7042359076 0.0000723093 after 5511 LBFGS steps Proposed step size: 0.0001679700 New energy: -10089.7042359430 LBFGS step = 0.000167970 Function value and RMS = -10089.7042359430 0.0000543463 after 5512 LBFGS steps Proposed step size: 0.0001473749 New energy: -10089.7042358322 LBFGS step = 0.000147375 Function value and RMS = -10089.7042358322 0.0000688486 after 5513 LBFGS steps Proposed step size: 0.0002129669 New energy: -10089.7042359123 LBFGS step = 0.000212967 Function value and RMS = -10089.7042359123 0.0001092409 after 5514 LBFGS steps Proposed step size: 0.0002153621 New energy: -10089.7042359132 LBFGS step = 0.000215362 Function value and RMS = -10089.7042359132 0.0000752212 after 5515 LBFGS steps Proposed step size: 0.0000231692 New energy: -10089.7042359468 LBFGS step = 0.000023169 Function value and RMS = -10089.7042359468 0.0000533325 after 5516 LBFGS steps Proposed step size: 0.0000702190 New energy: -10089.7042359589 LBFGS step = 0.000070219 Function value and RMS = -10089.7042359589 0.0000791316 after 5517 LBFGS steps Proposed step size: 0.0001467027 New energy: -10089.7042360166 LBFGS step = 0.000146703 Function value and RMS = -10089.7042360166 0.0001038772 after 5518 LBFGS steps Proposed step size: 0.0001198241 New energy: -10089.7042359812 LBFGS step = 0.000119824 Function value and RMS = -10089.7042359812 0.0000749867 after 5519 LBFGS steps Proposed step size: 0.0003870245 New energy: -10089.7042360241 LBFGS step = 0.000387024 Function value and RMS = -10089.7042360241 0.0000740673 after 5520 LBFGS steps Proposed step size: 0.0001247110 New energy: -10089.7042360594 LBFGS step = 0.000124711 Function value and RMS = -10089.7042360594 0.0000997414 after 5521 LBFGS steps Proposed step size: 0.0000526769 New energy: -10089.7042361014 LBFGS step = 0.000052677 Function value and RMS = -10089.7042361014 0.0000791137 after 5522 LBFGS steps Proposed step size: 0.0001775507 New energy: -10089.7042360855 LBFGS step = 0.000177551 Function value and RMS = -10089.7042360855 0.0000910315 after 5523 LBFGS steps Proposed step size: 0.0000936595 New energy: -10089.7042360632 LBFGS step = 0.000093660 Function value and RMS = -10089.7042360632 0.0001090433 after 5524 LBFGS steps Proposed step size: 0.0000179898 New energy: -10089.7042361256 LBFGS step = 0.000017990 Function value and RMS = -10089.7042361256 0.0000635943 after 5525 LBFGS steps Proposed step size: 0.0001219909 New energy: -10089.7042360632 LBFGS step = 0.000121991 Function value and RMS = -10089.7042360632 0.0000510448 after 5526 LBFGS steps Proposed step size: 0.0001473627 New energy: -10089.7042360781 LBFGS step = 0.000147363 Function value and RMS = -10089.7042360781 0.0000639923 after 5527 LBFGS steps Proposed step size: 0.0002131801 New energy: -10089.7042361042 LBFGS step = 0.000213180 Function value and RMS = -10089.7042361042 0.0000705420 after 5528 LBFGS steps Proposed step size: 0.0004933335 New energy: -10089.7042361312 LBFGS step = 0.000493333 Function value and RMS = -10089.7042361312 0.0003473348 after 5529 LBFGS steps Proposed step size: 0.0002140592 New energy: -10089.7042361405 LBFGS step = 0.000214059 Function value and RMS = -10089.7042361405 0.0000531234 after 5530 LBFGS steps Proposed step size: 0.0000136318 New energy: -10089.7042361507 LBFGS step = 0.000013632 Function value and RMS = -10089.7042361507 0.0000430422 after 5531 LBFGS steps Proposed step size: 0.0000677885 New energy: -10089.7042362075 LBFGS step = 0.000067789 Function value and RMS = -10089.7042362075 0.0000553475 after 5532 LBFGS steps Proposed step size: 0.0001693430 New energy: -10089.7042361740 LBFGS step = 0.000169343 Function value and RMS = -10089.7042361740 0.0000956081 after 5533 LBFGS steps Proposed step size: 0.0002448393 New energy: -10089.7042362560 LBFGS step = 0.000244839 Function value and RMS = -10089.7042362560 0.0000619957 after 5534 LBFGS steps Proposed step size: 0.0001491105 New energy: -10089.7042362718 LBFGS step = 0.000149111 Function value and RMS = -10089.7042362718 0.0000512572 after 5535 LBFGS steps Proposed step size: 0.0002246084 New energy: -10089.7042362755 LBFGS step = 0.000224608 Function value and RMS = -10089.7042362755 0.0000815347 after 5536 LBFGS steps Proposed step size: 0.0000838587 New energy: -10089.7042362690 LBFGS step = 0.000083859 Function value and RMS = -10089.7042362690 0.0000717357 after 5537 LBFGS steps Proposed step size: 0.0000650971 New energy: -10089.7042362811 LBFGS step = 0.000065097 Function value and RMS = -10089.7042362811 0.0000632906 after 5538 LBFGS steps Proposed step size: 0.0001466954 New energy: -10089.7042363016 LBFGS step = 0.000146695 Function value and RMS = -10089.7042363016 0.0001008788 after 5539 LBFGS steps Proposed step size: 0.0000990525 New energy: -10089.7042363249 LBFGS step = 0.000099053 Function value and RMS = -10089.7042363249 0.0000651372 after 5540 LBFGS steps Proposed step size: 0.0000670505 New energy: -10089.7042363174 LBFGS step = 0.000067051 Function value and RMS = -10089.7042363174 0.0000593887 after 5541 LBFGS steps Proposed step size: 0.0002374892 New energy: -10089.7042363668 LBFGS step = 0.000237489 Function value and RMS = -10089.7042363668 0.0000772824 after 5542 LBFGS steps Proposed step size: 0.0002127951 New energy: -10089.7042362774 LBFGS step = 0.000212795 Function value and RMS = -10089.7042362774 0.0001284877 after 5543 LBFGS steps Proposed step size: 0.0000049422 New energy: -10089.7042363184 LBFGS step = 0.000004942 Function value and RMS = -10089.7042363184 0.0000614216 after 5544 LBFGS steps Proposed step size: 0.0000481421 New energy: -10089.7042363975 LBFGS step = 0.000048142 Function value and RMS = -10089.7042363975 0.0000474927 after 5545 LBFGS steps Proposed step size: 0.0000921270 New energy: -10089.7042362895 LBFGS step = 0.000092127 Function value and RMS = -10089.7042362895 0.0000611415 after 5546 LBFGS steps Proposed step size: 0.0001712703 New energy: -10089.7042363938 LBFGS step = 0.000171270 Function value and RMS = -10089.7042363938 0.0000660478 after 5547 LBFGS steps Proposed step size: 0.0004213617 New energy: -10089.7042363947 LBFGS step = 0.000421362 Function value and RMS = -10089.7042363947 0.0003267931 after 5548 LBFGS steps Proposed step size: 0.0001153892 New energy: -10089.7042364320 LBFGS step = 0.000115389 Function value and RMS = -10089.7042364320 0.0000505346 after 5549 LBFGS steps Proposed step size: 0.0000069094 New energy: -10089.7042364134 LBFGS step = 0.000006909 Function value and RMS = -10089.7042364134 0.0000401661 after 5550 LBFGS steps Proposed step size: 0.0000928145 New energy: -10089.7042363938 LBFGS step = 0.000092815 Function value and RMS = -10089.7042363938 0.0000493411 after 5551 LBFGS steps Proposed step size: 0.0001360587 New energy: -10089.7042364525 LBFGS step = 0.000136059 Function value and RMS = -10089.7042364525 0.0000761073 after 5552 LBFGS steps Proposed step size: 0.0002474821 New energy: -10089.7042364990 LBFGS step = 0.000247482 Function value and RMS = -10089.7042364990 0.0000742582 after 5553 LBFGS steps Proposed step size: 0.0000416312 New energy: -10089.7042365018 LBFGS step = 0.000041631 Function value and RMS = -10089.7042365018 0.0000479898 after 5554 LBFGS steps Proposed step size: 0.0000750529 New energy: -10089.7042365298 LBFGS step = 0.000075053 Function value and RMS = -10089.7042365298 0.0000574766 after 5555 LBFGS steps Proposed step size: 0.0000925579 New energy: -10089.7042365642 LBFGS step = 0.000092558 Function value and RMS = -10089.7042365642 0.0000740750 after 5556 LBFGS steps Proposed step size: 0.0001878715 New energy: -10089.7042365167 LBFGS step = 0.000187872 Function value and RMS = -10089.7042365167 0.0000673410 after 5557 LBFGS steps Proposed step size: 0.0001468559 New energy: -10089.7042365158 LBFGS step = 0.000146856 Function value and RMS = -10089.7042365158 0.0000670237 after 5558 LBFGS steps Proposed step size: 0.0000614160 New energy: -10089.7042365167 LBFGS step = 0.000061416 Function value and RMS = -10089.7042365167 0.0000559209 after 5559 LBFGS steps Proposed step size: 0.0000776967 New energy: -10089.7042365735 LBFGS step = 0.000077697 Function value and RMS = -10089.7042365735 0.0000604376 after 5560 LBFGS steps Proposed step size: 0.0001809161 New energy: -10089.7042365931 LBFGS step = 0.000180916 Function value and RMS = -10089.7042365931 0.0001318496 after 5561 LBFGS steps Proposed step size: 0.0000680650 New energy: -10089.7042366154 LBFGS step = 0.000068065 Function value and RMS = -10089.7042366154 0.0000594260 after 5562 LBFGS steps Proposed step size: 0.0000862987 New energy: -10089.7042366425 LBFGS step = 0.000086299 Function value and RMS = -10089.7042366425 0.0000522825 after 5563 LBFGS steps Proposed step size: 0.0001234122 New energy: -10089.7042365940 LBFGS step = 0.000123412 Function value and RMS = -10089.7042365940 0.0000640533 after 5564 LBFGS steps Proposed step size: 0.0002279987 New energy: -10089.7042365549 LBFGS step = 0.000227999 Function value and RMS = -10089.7042365549 0.0001098660 after 5565 LBFGS steps Proposed step size: 0.0002270874 New energy: -10089.7042366276 LBFGS step = 0.000227087 Function value and RMS = -10089.7042366276 0.0000645383 after 5566 LBFGS steps Proposed step size: 0.0000610634 New energy: -10089.7042365801 LBFGS step = 0.000061063 Function value and RMS = -10089.7042365801 0.0000496520 after 5567 LBFGS steps Proposed step size: 0.0001065980 New energy: -10089.7042366778 LBFGS step = 0.000106598 Function value and RMS = -10089.7042366778 0.0000774832 after 5568 LBFGS steps Proposed step size: 0.0001127617 New energy: -10089.7042366965 LBFGS step = 0.000112762 Function value and RMS = -10089.7042366965 0.0000837871 after 5569 LBFGS steps Proposed step size: 0.0001180934 New energy: -10089.7042367002 LBFGS step = 0.000118093 Function value and RMS = -10089.7042367002 0.0000692944 after 5570 LBFGS steps Proposed step size: 0.0003027403 New energy: -10089.7042367440 LBFGS step = 0.000302740 Function value and RMS = -10089.7042367440 0.0001080905 after 5571 LBFGS steps Proposed step size: 0.0001549952 New energy: -10089.7042366648 LBFGS step = 0.000154995 Function value and RMS = -10089.7042366648 0.0000814046 after 5572 LBFGS steps Proposed step size: 0.0000046697 New energy: -10089.7042366499 LBFGS step = 0.000004670 Function value and RMS = -10089.7042366499 0.0000604527 after 5573 LBFGS steps Proposed step size: 0.0001165944 New energy: -10089.7042367365 LBFGS step = 0.000116594 Function value and RMS = -10089.7042367365 0.0000629055 after 5574 LBFGS steps Proposed step size: 0.0001483277 New energy: -10089.7042367440 LBFGS step = 0.000148328 Function value and RMS = -10089.7042367440 0.0000919515 after 5575 LBFGS steps Proposed step size: 0.0001054637 New energy: -10089.7042367887 LBFGS step = 0.000105464 Function value and RMS = -10089.7042367887 0.0000736749 after 5576 LBFGS steps Proposed step size: 0.0003721508 New energy: -10089.7042367188 LBFGS step = 0.000372151 Function value and RMS = -10089.7042367188 0.0001075779 after 5577 LBFGS steps Proposed step size: 0.0001547776 New energy: -10089.7042368110 LBFGS step = 0.000154778 Function value and RMS = -10089.7042368110 0.0001075727 after 5578 LBFGS steps Proposed step size: 0.0000525272 New energy: -10089.7042367598 LBFGS step = 0.000052527 Function value and RMS = -10089.7042367598 0.0000631884 after 5579 LBFGS steps Proposed step size: 0.0000125732 New energy: -10089.7042368641 LBFGS step = 0.000012573 Function value and RMS = -10089.7042368641 0.0000500326 after 5580 LBFGS steps Proposed step size: 0.0001016689 New energy: -10089.7042368753 LBFGS step = 0.000101669 Function value and RMS = -10089.7042368753 0.0000667450 after 5581 LBFGS steps Proposed step size: 0.0002367426 New energy: -10089.7042369200 LBFGS step = 0.000236743 Function value and RMS = -10089.7042369200 0.0000986197 after 5582 LBFGS steps Proposed step size: 0.0004587351 New energy: -10089.7042368101 LBFGS step = 0.000458735 Function value and RMS = -10089.7042368101 0.0001189885 after 5583 LBFGS steps Proposed step size: 0.0000180376 New energy: -10089.7042368837 LBFGS step = 0.000018038 Function value and RMS = -10089.7042368837 0.0000498319 after 5584 LBFGS steps Proposed step size: 0.0000226703 New energy: -10089.7042369023 LBFGS step = 0.000022670 Function value and RMS = -10089.7042369023 0.0000560645 after 5585 LBFGS steps Proposed step size: 0.0000873839 New energy: -10089.7042369405 LBFGS step = 0.000087384 Function value and RMS = -10089.7042369405 0.0000702753 after 5586 LBFGS steps Proposed step size: 0.0002397611 New energy: -10089.7042368995 LBFGS step = 0.000239761 Function value and RMS = -10089.7042368995 0.0001840015 after 5587 LBFGS steps Proposed step size: 0.0000854312 New energy: -10089.7042369740 LBFGS step = 0.000085431 Function value and RMS = -10089.7042369740 0.0000614003 after 5588 LBFGS steps Proposed step size: 0.0000603716 New energy: -10089.7042369805 LBFGS step = 0.000060372 Function value and RMS = -10089.7042369805 0.0000468105 after 5589 LBFGS steps Proposed step size: 0.0001176302 New energy: -10089.7042370290 LBFGS step = 0.000117630 Function value and RMS = -10089.7042370290 0.0000601041 after 5590 LBFGS steps Proposed step size: 0.0001756939 New energy: -10089.7042369805 LBFGS step = 0.000175694 Function value and RMS = -10089.7042369805 0.0000770111 after 5591 LBFGS steps Proposed step size: 0.0003524472 New energy: -10089.7042370448 LBFGS step = 0.000352447 Function value and RMS = -10089.7042370448 0.0001739155 after 5592 LBFGS steps Proposed step size: 0.0000068930 New energy: -10089.7042370029 LBFGS step = 0.000006893 Function value and RMS = -10089.7042370029 0.0000569174 after 5593 LBFGS steps Proposed step size: 0.0000068774 New energy: -10089.7042370262 LBFGS step = 0.000006877 Function value and RMS = -10089.7042370262 0.0000517256 after 5594 LBFGS steps Proposed step size: 0.0000630516 New energy: -10089.7042370373 LBFGS step = 0.000063052 Function value and RMS = -10089.7042370373 0.0000669188 after 5595 LBFGS steps Proposed step size: 0.0001903001 New energy: -10089.7042370718 LBFGS step = 0.000190300 Function value and RMS = -10089.7042370718 0.0001009540 after 5596 LBFGS steps Proposed step size: 0.0003048548 New energy: -10089.7042370699 LBFGS step = 0.000304855 Function value and RMS = -10089.7042370699 0.0000956611 after 5597 LBFGS steps Proposed step size: 0.0000871910 New energy: -10089.7042371649 LBFGS step = 0.000087191 Function value and RMS = -10089.7042371649 0.0000544079 after 5598 LBFGS steps Proposed step size: 0.0001408576 New energy: -10089.7042371323 LBFGS step = 0.000140858 Function value and RMS = -10089.7042371323 0.0000653790 after 5599 LBFGS steps Proposed step size: 0.0001194497 New energy: -10089.7042371584 LBFGS step = 0.000119450 Function value and RMS = -10089.7042371584 0.0000814653 after 5600 LBFGS steps Proposed step size: 0.0002584814 New energy: -10089.7042371435 LBFGS step = 0.000258481 Function value and RMS = -10089.7042371435 0.0000779320 after 5601 LBFGS steps Proposed step size: 0.0002013138 New energy: -10089.7042371742 LBFGS step = 0.000201314 Function value and RMS = -10089.7042371742 0.0000956991 after 5602 LBFGS steps Proposed step size: 0.0001133036 New energy: -10089.7042372273 LBFGS step = 0.000113304 Function value and RMS = -10089.7042372273 0.0000717112 after 5603 LBFGS steps Proposed step size: 0.0001101819 New energy: -10089.7042371845 LBFGS step = 0.000110182 Function value and RMS = -10089.7042371845 0.0000730494 after 5604 LBFGS steps Proposed step size: 0.0001960213 New energy: -10089.7042372376 LBFGS step = 0.000196021 Function value and RMS = -10089.7042372376 0.0000985740 after 5605 LBFGS steps Proposed step size: 0.0002530356 New energy: -10089.7042372068 LBFGS step = 0.000253036 Function value and RMS = -10089.7042372068 0.0000752582 after 5606 LBFGS steps Proposed step size: 0.0001590211 New energy: -10089.7042372553 LBFGS step = 0.000159021 Function value and RMS = -10089.7042372553 0.0000640776 after 5607 LBFGS steps Proposed step size: 0.0002409448 New energy: -10089.7042372618 LBFGS step = 0.000240945 Function value and RMS = -10089.7042372618 0.0000935942 after 5608 LBFGS steps Proposed step size: 0.0001720149 New energy: -10089.7042372692 LBFGS step = 0.000172015 Function value and RMS = -10089.7042372692 0.0000982382 after 5609 LBFGS steps Proposed step size: 0.0000610626 New energy: -10089.7042373139 LBFGS step = 0.000061063 Function value and RMS = -10089.7042373139 0.0000691276 after 5610 LBFGS steps Proposed step size: 0.0001603845 New energy: -10089.7042373177 LBFGS step = 0.000160385 Function value and RMS = -10089.7042373177 0.0000781018 after 5611 LBFGS steps Proposed step size: 0.0001286375 New energy: -10089.7042373363 LBFGS step = 0.000128638 Function value and RMS = -10089.7042373363 0.0000926111 after 5612 LBFGS steps Proposed step size: 0.0000972578 New energy: -10089.7042373540 LBFGS step = 0.000097258 Function value and RMS = -10089.7042373540 0.0000762013 after 5613 LBFGS steps Proposed step size: 0.0003830752 New energy: -10089.7042373596 LBFGS step = 0.000383075 Function value and RMS = -10089.7042373596 0.0001090774 after 5614 LBFGS steps Proposed step size: 0.0002101942 New energy: -10089.7042374201 LBFGS step = 0.000210194 Function value and RMS = -10089.7042374201 0.0001285239 after 5615 LBFGS steps Proposed step size: 0.0000494889 New energy: -10089.7042374313 LBFGS step = 0.000049489 Function value and RMS = -10089.7042374313 0.0000683600 after 5616 LBFGS steps Proposed step size: 0.0000277108 New energy: -10089.7042374248 LBFGS step = 0.000027711 Function value and RMS = -10089.7042374248 0.0000522289 after 5617 LBFGS steps Proposed step size: 0.0001248556 New energy: -10089.7042374481 LBFGS step = 0.000124856 Function value and RMS = -10089.7042374481 0.0000716663 after 5618 LBFGS steps Proposed step size: 0.0002290661 New energy: -10089.7042374788 LBFGS step = 0.000229066 Function value and RMS = -10089.7042374788 0.0000776750 after 5619 LBFGS steps Proposed step size: 0.0006499935 New energy: -10089.7042374043 LBFGS step = 0.000649993 Function value and RMS = -10089.7042374043 0.0004186611 after 5620 LBFGS steps Proposed step size: 0.0001877235 New energy: -10089.7042374006 LBFGS step = 0.000187724 Function value and RMS = -10089.7042374006 0.0000636719 after 5621 LBFGS steps Proposed step size: 0.0000243671 New energy: -10089.7042375244 LBFGS step = 0.000024367 Function value and RMS = -10089.7042375244 0.0000494649 after 5622 LBFGS steps Proposed step size: 0.0001949671 New energy: -10089.7042375319 LBFGS step = 0.000194967 Function value and RMS = -10089.7042375319 0.0000638658 after 5623 LBFGS steps Proposed step size: 0.0002362640 New energy: -10089.7042375570 LBFGS step = 0.000236264 Function value and RMS = -10089.7042375570 0.0000867491 after 5624 LBFGS steps Proposed step size: 0.0004805409 New energy: -10089.7042375300 LBFGS step = 0.000480541 Function value and RMS = -10089.7042375300 0.0001279648 after 5625 LBFGS steps Proposed step size: 0.0000077978 New energy: -10089.7042375961 LBFGS step = 0.000007798 Function value and RMS = -10089.7042375961 0.0000577085 after 5626 LBFGS steps Proposed step size: 0.0000128208 New energy: -10089.7042375598 LBFGS step = 0.000012821 Function value and RMS = -10089.7042375598 0.0000637500 after 5627 LBFGS steps Proposed step size: 0.0001026912 New energy: -10089.7042376641 LBFGS step = 0.000102691 Function value and RMS = -10089.7042376641 0.0000759804 after 5628 LBFGS steps Proposed step size: 0.0003498645 New energy: -10089.7042375896 LBFGS step = 0.000349864 Function value and RMS = -10089.7042375896 0.0001986205 after 5629 LBFGS steps Proposed step size: 0.0001099923 New energy: -10089.7042376688 LBFGS step = 0.000109992 Function value and RMS = -10089.7042376688 0.0000687133 after 5630 LBFGS steps Proposed step size: 0.0001026666 New energy: -10089.7042376595 LBFGS step = 0.000102667 Function value and RMS = -10089.7042376595 0.0000481977 after 5631 LBFGS steps Proposed step size: 0.0001763378 New energy: -10089.7042377079 LBFGS step = 0.000176338 Function value and RMS = -10089.7042377079 0.0000620594 after 5632 LBFGS steps Proposed step size: 0.0002017169 New energy: -10089.7042377219 LBFGS step = 0.000201717 Function value and RMS = -10089.7042377219 0.0000792025 after 5633 LBFGS steps Proposed step size: 0.0004021204 New energy: -10089.7042377172 LBFGS step = 0.000402120 Function value and RMS = -10089.7042377172 0.0001334880 after 5634 LBFGS steps Proposed step size: 0.0000238488 New energy: -10089.7042377461 LBFGS step = 0.000023849 Function value and RMS = -10089.7042377461 0.0000568047 after 5635 LBFGS steps Proposed step size: 0.0000337961 New energy: -10089.7042377079 LBFGS step = 0.000033796 Function value and RMS = -10089.7042377079 0.0000629468 after 5636 LBFGS steps Proposed step size: 0.0000663632 New energy: -10089.7042377582 LBFGS step = 0.000066363 Function value and RMS = -10089.7042377582 0.0000769069 after 5637 LBFGS steps Proposed step size: 0.0002242088 New energy: -10089.7042377796 LBFGS step = 0.000224209 Function value and RMS = -10089.7042377796 0.0001556580 after 5638 LBFGS steps Proposed step size: 0.0002196314 New energy: -10089.7042377703 LBFGS step = 0.000219631 Function value and RMS = -10089.7042377703 0.0000655491 after 5639 LBFGS steps Proposed step size: 0.0001878554 New energy: -10089.7042377423 LBFGS step = 0.000187855 Function value and RMS = -10089.7042377423 0.0000540572 after 5640 LBFGS steps Proposed step size: 0.0002284869 New energy: -10089.7042378606 LBFGS step = 0.000228487 Function value and RMS = -10089.7042378606 0.0000709119 after 5641 LBFGS steps Proposed step size: 0.0002599541 New energy: -10089.7042378141 LBFGS step = 0.000259954 Function value and RMS = -10089.7042378141 0.0001113429 after 5642 LBFGS steps Proposed step size: 0.0001858520 New energy: -10089.7042378932 LBFGS step = 0.000185852 Function value and RMS = -10089.7042378932 0.0000654436 after 5643 LBFGS steps Proposed step size: 0.0000254003 New energy: -10089.7042378923 LBFGS step = 0.000025400 Function value and RMS = -10089.7042378923 0.0000521907 after 5644 LBFGS steps Proposed step size: 0.0000366669 New energy: -10089.7042379370 LBFGS step = 0.000036667 Function value and RMS = -10089.7042379370 0.0000817721 after 5645 LBFGS steps Proposed step size: 0.0000760853 New energy: -10089.7042377917 LBFGS step = 0.000076085 Function value and RMS = -10089.7042377917 0.0000709365 after 5646 LBFGS steps Proposed step size: 0.0001627452 New energy: -10089.7042379500 LBFGS step = 0.000162745 Function value and RMS = -10089.7042379500 0.0000613775 after 5647 LBFGS steps Proposed step size: 0.0003230750 New energy: -10089.7042379035 LBFGS step = 0.000323075 Function value and RMS = -10089.7042379035 0.0001028688 after 5648 LBFGS steps Proposed step size: 0.0001146525 New energy: -10089.7042379361 LBFGS step = 0.000114652 Function value and RMS = -10089.7042379361 0.0000625122 after 5649 LBFGS steps Proposed step size: 0.0000466655 New energy: -10089.7042380152 LBFGS step = 0.000046665 Function value and RMS = -10089.7042380152 0.0000608411 after 5650 LBFGS steps Proposed step size: 0.0001050543 New energy: -10089.7042379500 LBFGS step = 0.000105054 Function value and RMS = -10089.7042379500 0.0000712659 after 5651 LBFGS steps Proposed step size: 0.0001466701 New energy: -10089.7042379519 LBFGS step = 0.000146670 Function value and RMS = -10089.7042379519 0.0001444281 after 5652 LBFGS steps Proposed step size: 0.0000358454 New energy: -10089.7042379659 LBFGS step = 0.000035845 Function value and RMS = -10089.7042379659 0.0000680531 after 5653 LBFGS steps Proposed step size: 0.0000772455 New energy: -10089.7042380273 LBFGS step = 0.000077246 Function value and RMS = -10089.7042380273 0.0000532977 after 5654 LBFGS steps Proposed step size: 0.0001295265 New energy: -10089.7042379919 LBFGS step = 0.000129526 Function value and RMS = -10089.7042379919 0.0000677706 after 5655 LBFGS steps Proposed step size: 0.0002165990 New energy: -10089.7042380692 LBFGS step = 0.000216599 Function value and RMS = -10089.7042380692 0.0000725194 after 5656 LBFGS steps Proposed step size: 0.0004826040 New energy: -10089.7042379910 LBFGS step = 0.000482604 Function value and RMS = -10089.7042379910 0.0003235466 after 5657 LBFGS steps Proposed step size: 0.0000391988 New energy: -10089.7042381009 LBFGS step = 0.000039199 Function value and RMS = -10089.7042381009 0.0000698969 after 5658 LBFGS steps Proposed step size: 0.0000094750 New energy: -10089.7042380767 LBFGS step = 0.000009475 Function value and RMS = -10089.7042380767 0.0000466329 after 5659 LBFGS steps Proposed step size: 0.0001213980 New energy: -10089.7042380674 LBFGS step = 0.000121398 Function value and RMS = -10089.7042380674 0.0000579416 after 5660 LBFGS steps Proposed step size: 0.0001835227 New energy: -10089.7042381018 LBFGS step = 0.000183523 Function value and RMS = -10089.7042381018 0.0000755222 after 5661 LBFGS steps Proposed step size: 0.0004487952 New energy: -10089.7042381028 LBFGS step = 0.000448795 Function value and RMS = -10089.7042381028 0.0001223587 after 5662 LBFGS steps Proposed step size: 0.0000218380 New energy: -10089.7042381559 LBFGS step = 0.000021838 Function value and RMS = -10089.7042381559 0.0000547840 after 5663 LBFGS steps Proposed step size: 0.0000183718 New energy: -10089.7042381363 LBFGS step = 0.000018372 Function value and RMS = -10089.7042381363 0.0000567710 after 5664 LBFGS steps Proposed step size: 0.0001029517 New energy: -10089.7042381670 LBFGS step = 0.000102952 Function value and RMS = -10089.7042381670 0.0000762007 after 5665 LBFGS steps Proposed step size: 0.0002631772 New energy: -10089.7042381931 LBFGS step = 0.000263177 Function value and RMS = -10089.7042381931 0.0001294228 after 5666 LBFGS steps Proposed step size: 0.0000740161 New energy: -10089.7042381903 LBFGS step = 0.000074016 Function value and RMS = -10089.7042381903 0.0000553376 after 5667 LBFGS steps Proposed step size: 0.0001114090 New energy: -10089.7042381447 LBFGS step = 0.000111409 Function value and RMS = -10089.7042381447 0.0000528998 after 5668 LBFGS steps Proposed step size: 0.0001220255 New energy: -10089.7042382564 LBFGS step = 0.000122026 Function value and RMS = -10089.7042382564 0.0000634661 after 5669 LBFGS steps Proposed step size: 0.0002857512 New energy: -10089.7042382341 LBFGS step = 0.000285751 Function value and RMS = -10089.7042382341 0.0001397149 after 5670 LBFGS steps Proposed step size: 0.0001826432 New energy: -10089.7042383058 LBFGS step = 0.000182643 Function value and RMS = -10089.7042383058 0.0000623910 after 5671 LBFGS steps Proposed step size: 0.0000099832 New energy: -10089.7042382257 LBFGS step = 0.000009983 Function value and RMS = -10089.7042382257 0.0000479900 after 5672 LBFGS steps Proposed step size: 0.0000559869 New energy: -10089.7042382127 LBFGS step = 0.000055987 Function value and RMS = -10089.7042382127 0.0000637624 after 5673 LBFGS steps Proposed step size: 0.0001461024 New energy: -10089.7042382723 LBFGS step = 0.000146102 Function value and RMS = -10089.7042382723 0.0001238782 after 5674 LBFGS steps Proposed step size: 0.0000793681 New energy: -10089.7042383337 LBFGS step = 0.000079368 Function value and RMS = -10089.7042383337 0.0000706551 after 5675 LBFGS steps Proposed step size: 0.0001853099 New energy: -10089.7042383067 LBFGS step = 0.000185310 Function value and RMS = -10089.7042383067 0.0000516337 after 5676 LBFGS steps Proposed step size: 0.0001237021 New energy: -10089.7042383440 LBFGS step = 0.000123702 Function value and RMS = -10089.7042383440 0.0000566664 after 5677 LBFGS steps Proposed step size: 0.0002399690 New energy: -10089.7042383756 LBFGS step = 0.000239969 Function value and RMS = -10089.7042383756 0.0000889415 after 5678 LBFGS steps Proposed step size: 0.0002846840 New energy: -10089.7042383896 LBFGS step = 0.000284684 Function value and RMS = -10089.7042383896 0.0001067164 after 5679 LBFGS steps Proposed step size: 0.0000741017 New energy: -10089.7042383812 LBFGS step = 0.000074102 Function value and RMS = -10089.7042383812 0.0000462245 after 5680 LBFGS steps Proposed step size: 0.0000330025 New energy: -10089.7042383580 LBFGS step = 0.000033003 Function value and RMS = -10089.7042383580 0.0000486821 after 5681 LBFGS steps Proposed step size: 0.0000521281 New energy: -10089.7042384315 LBFGS step = 0.000052128 Function value and RMS = -10089.7042384315 0.0000613495 after 5682 LBFGS steps Proposed step size: 0.0002141933 New energy: -10089.7042383943 LBFGS step = 0.000214193 Function value and RMS = -10089.7042383943 0.0001439943 after 5683 LBFGS steps Proposed step size: 0.0001596629 New energy: -10089.7042383952 LBFGS step = 0.000159663 Function value and RMS = -10089.7042383952 0.0000560351 after 5684 LBFGS steps Proposed step size: 0.0001193911 New energy: -10089.7042384353 LBFGS step = 0.000119391 Function value and RMS = -10089.7042384353 0.0000458104 after 5685 LBFGS steps Proposed step size: 0.0001772008 New energy: -10089.7042383589 LBFGS step = 0.000177201 Function value and RMS = -10089.7042383589 0.0000596455 after 5686 LBFGS steps Proposed step size: 0.0001989544 New energy: -10089.7042384557 LBFGS step = 0.000198954 Function value and RMS = -10089.7042384557 0.0001037008 after 5687 LBFGS steps Proposed step size: 0.0001107654 New energy: -10089.7042385302 LBFGS step = 0.000110765 Function value and RMS = -10089.7042385302 0.0000604783 after 5688 LBFGS steps Proposed step size: 0.0000308198 New energy: -10089.7042384874 LBFGS step = 0.000030820 Function value and RMS = -10089.7042384874 0.0000469147 after 5689 LBFGS steps Proposed step size: 0.0000532239 New energy: -10089.7042384464 LBFGS step = 0.000053224 Function value and RMS = -10089.7042384464 0.0000657337 after 5690 LBFGS steps Proposed step size: 0.0001175071 New energy: -10089.7042384967 LBFGS step = 0.000117507 Function value and RMS = -10089.7042384967 0.0000928657 after 5691 LBFGS steps Proposed step size: 0.0000820287 New energy: -10089.7042385042 LBFGS step = 0.000082029 Function value and RMS = -10089.7042385042 0.0000553582 after 5692 LBFGS steps Proposed step size: 0.0001813197 New energy: -10089.7042385722 LBFGS step = 0.000181320 Function value and RMS = -10089.7042385722 0.0000509090 after 5693 LBFGS steps Proposed step size: 0.0001152516 New energy: -10089.7042384967 LBFGS step = 0.000115252 Function value and RMS = -10089.7042384967 0.0000606192 after 5694 LBFGS steps Proposed step size: 0.0002544969 New energy: -10089.7042385358 LBFGS step = 0.000254497 Function value and RMS = -10089.7042385358 0.0000867210 after 5695 LBFGS steps Proposed step size: 0.0000437211 New energy: -10089.7042385815 LBFGS step = 0.000043721 Function value and RMS = -10089.7042385815 0.0000552672 after 5696 LBFGS steps Proposed step size: 0.0000173040 New energy: -10089.7042385805 LBFGS step = 0.000017304 Function value and RMS = -10089.7042385805 0.0000540216 after 5697 LBFGS steps Proposed step size: 0.0000307617 New energy: -10089.7042385573 LBFGS step = 0.000030762 Function value and RMS = -10089.7042385573 0.0000650902 after 5698 LBFGS steps Proposed step size: 0.0001757995 New energy: -10089.7042386020 LBFGS step = 0.000175800 Function value and RMS = -10089.7042386020 0.0001156256 after 5699 LBFGS steps Proposed step size: 0.0000885883 New energy: -10089.7042386103 LBFGS step = 0.000088588 Function value and RMS = -10089.7042386103 0.0000576224 after 5700 LBFGS steps Proposed step size: 0.0001423986 New energy: -10089.7042386224 LBFGS step = 0.000142399 Function value and RMS = -10089.7042386224 0.0000481014 after 5701 LBFGS steps Proposed step size: 0.0001154417 New energy: -10089.7042386271 LBFGS step = 0.000115442 Function value and RMS = -10089.7042386271 0.0000547136 after 5702 LBFGS steps Proposed step size: 0.0001876763 New energy: -10089.7042386699 LBFGS step = 0.000187676 Function value and RMS = -10089.7042386699 0.0001138758 after 5703 LBFGS steps Proposed step size: 0.0001539610 New energy: -10089.7042386625 LBFGS step = 0.000153961 Function value and RMS = -10089.7042386625 0.0000564053 after 5704 LBFGS steps Proposed step size: 0.0000083390 New energy: -10089.7042386308 LBFGS step = 0.000008339 Function value and RMS = -10089.7042386308 0.0000431582 after 5705 LBFGS steps Proposed step size: 0.0000166106 New energy: -10089.7042386495 LBFGS step = 0.000016611 Function value and RMS = -10089.7042386495 0.0000590229 after 5706 LBFGS steps Proposed step size: 0.0001106380 New energy: -10089.7042386569 LBFGS step = 0.000110638 Function value and RMS = -10089.7042386569 0.0000914511 after 5707 LBFGS steps Proposed step size: 0.0000913362 New energy: -10089.7042386848 LBFGS step = 0.000091336 Function value and RMS = -10089.7042386848 0.0000597520 after 5708 LBFGS steps Proposed step size: 0.0001976490 New energy: -10089.7042387193 LBFGS step = 0.000197649 Function value and RMS = -10089.7042387193 0.0000469648 after 5709 LBFGS steps Proposed step size: 0.0001097040 New energy: -10089.7042387240 LBFGS step = 0.000109704 Function value and RMS = -10089.7042387240 0.0000588706 after 5710 LBFGS steps Proposed step size: 0.0001789463 New energy: -10089.7042386858 LBFGS step = 0.000178946 Function value and RMS = -10089.7042386858 0.0000630252 after 5711 LBFGS steps Proposed step size: 0.0001775077 New energy: -10089.7042386737 LBFGS step = 0.000177508 Function value and RMS = -10089.7042386737 0.0001387784 after 5712 LBFGS steps Proposed step size: 0.0000073571 New energy: -10089.7042387435 LBFGS step = 0.000007357 Function value and RMS = -10089.7042387435 0.0000557571 after 5713 LBFGS steps Proposed step size: 0.0000148821 New energy: -10089.7042387305 LBFGS step = 0.000014882 Function value and RMS = -10089.7042387305 0.0000455590 after 5714 LBFGS steps Proposed step size: 0.0000535748 New energy: -10089.7042387286 LBFGS step = 0.000053575 Function value and RMS = -10089.7042387286 0.0000554936 after 5715 LBFGS steps Proposed step size: 0.0001872098 New energy: -10089.7042388069 LBFGS step = 0.000187210 Function value and RMS = -10089.7042388069 0.0000925204 after 5716 LBFGS steps Proposed step size: 0.0002331660 New energy: -10089.7042388162 LBFGS step = 0.000233166 Function value and RMS = -10089.7042388162 0.0000600540 after 5717 LBFGS steps Proposed step size: 0.0000590503 New energy: -10089.7042387920 LBFGS step = 0.000059050 Function value and RMS = -10089.7042387920 0.0000408644 after 5718 LBFGS steps Proposed step size: 0.0001117493 New energy: -10089.7042388124 LBFGS step = 0.000111749 Function value and RMS = -10089.7042388124 0.0000546282 after 5719 LBFGS steps Proposed step size: 0.0000941511 New energy: -10089.7042388758 LBFGS step = 0.000094151 Function value and RMS = -10089.7042388758 0.0000877787 after 5720 LBFGS steps Proposed step size: 0.0000710960 New energy: -10089.7042388124 LBFGS step = 0.000071096 Function value and RMS = -10089.7042388124 0.0000606321 after 5721 LBFGS steps Proposed step size: 0.0001176206 New energy: -10089.7042388562 LBFGS step = 0.000117621 Function value and RMS = -10089.7042388562 0.0000532343 after 5722 LBFGS steps Proposed step size: 0.0000657806 New energy: -10089.7042388283 LBFGS step = 0.000065781 Function value and RMS = -10089.7042388283 0.0000598735 after 5723 LBFGS steps Proposed step size: 0.0000745660 New energy: -10089.7042388516 LBFGS step = 0.000074566 Function value and RMS = -10089.7042388516 0.0000575184 after 5724 LBFGS steps Proposed step size: 0.0002696878 New energy: -10089.7042388348 LBFGS step = 0.000269688 Function value and RMS = -10089.7042388348 0.0001659728 after 5725 LBFGS steps Proposed step size: 0.0000346116 New energy: -10089.7042388991 LBFGS step = 0.000034612 Function value and RMS = -10089.7042388991 0.0000468675 after 5726 LBFGS steps Proposed step size: 0.0000075478 New energy: -10089.7042389261 LBFGS step = 0.000007548 Function value and RMS = -10089.7042389261 0.0000400022 after 5727 LBFGS steps Proposed step size: 0.0000918140 New energy: -10089.7042389074 LBFGS step = 0.000091814 Function value and RMS = -10089.7042389074 0.0000538016 after 5728 LBFGS steps Proposed step size: 0.0001808323 New energy: -10089.7042389195 LBFGS step = 0.000180832 Function value and RMS = -10089.7042389195 0.0001331980 after 5729 LBFGS steps Proposed step size: 0.0000393189 New energy: -10089.7042389037 LBFGS step = 0.000039319 Function value and RMS = -10089.7042389037 0.0000575238 after 5730 LBFGS steps Proposed step size: 0.0000765315 New energy: -10089.7042388767 LBFGS step = 0.000076532 Function value and RMS = -10089.7042388767 0.0000405205 after 5731 LBFGS steps Proposed step size: 0.0001020704 New energy: -10089.7042389810 LBFGS step = 0.000102070 Function value and RMS = -10089.7042389810 0.0000514165 after 5732 LBFGS steps Proposed step size: 0.0001496566 New energy: -10089.7042389354 LBFGS step = 0.000149657 Function value and RMS = -10089.7042389354 0.0000600885 after 5733 LBFGS steps Proposed step size: 0.0003611431 New energy: -10089.7042388869 LBFGS step = 0.000361143 Function value and RMS = -10089.7042388869 0.0002165912 after 5734 LBFGS steps Proposed step size: 0.0000925280 New energy: -10089.7042389829 LBFGS step = 0.000092528 Function value and RMS = -10089.7042389829 0.0000459045 after 5735 LBFGS steps Proposed step size: 0.0000154965 New energy: -10089.7042388953 LBFGS step = 0.000015497 Function value and RMS = -10089.7042388953 0.0000372821 after 5736 LBFGS steps Proposed step size: 0.0000487960 New energy: -10089.7042389028 LBFGS step = 0.000048796 Function value and RMS = -10089.7042389028 0.0000484988 after 5737 LBFGS steps Proposed step size: 0.0001251261 New energy: -10089.7042389596 LBFGS step = 0.000125126 Function value and RMS = -10089.7042389596 0.0000655828 after 5738 LBFGS steps Proposed step size: 0.0003105599 New energy: -10089.7042389978 LBFGS step = 0.000310560 Function value and RMS = -10089.7042389978 0.0001239980 after 5739 LBFGS steps Proposed step size: 0.0000114423 New energy: -10089.7042390006 LBFGS step = 0.000011442 Function value and RMS = -10089.7042390006 0.0000428010 after 5740 LBFGS steps Proposed step size: 0.0000356129 New energy: -10089.7042390378 LBFGS step = 0.000035613 Function value and RMS = -10089.7042390378 0.0000439543 after 5741 LBFGS steps Proposed step size: 0.0000925646 New energy: -10089.7042390322 LBFGS step = 0.000092565 Function value and RMS = -10089.7042390322 0.0000561131 after 5742 LBFGS steps Proposed step size: 0.0001883394 New energy: -10089.7042390890 LBFGS step = 0.000188339 Function value and RMS = -10089.7042390890 0.0001238768 after 5743 LBFGS steps Proposed step size: 0.0001220621 New energy: -10089.7042390667 LBFGS step = 0.000122062 Function value and RMS = -10089.7042390667 0.0000544499 after 5744 LBFGS steps Proposed step size: 0.0000560340 New energy: -10089.7042391207 LBFGS step = 0.000056034 Function value and RMS = -10089.7042391207 0.0000416597 after 5745 LBFGS steps Proposed step size: 0.0000834367 New energy: -10089.7042390881 LBFGS step = 0.000083437 Function value and RMS = -10089.7042390881 0.0000531196 after 5746 LBFGS steps Proposed step size: 0.0001447886 New energy: -10089.7042389866 LBFGS step = 0.000144789 Function value and RMS = -10089.7042389866 0.0000835299 after 5747 LBFGS steps Proposed step size: 0.0001478010 New energy: -10089.7042391328 LBFGS step = 0.000147801 Function value and RMS = -10089.7042391328 0.0000571888 after 5748 LBFGS steps Proposed step size: 0.0000981302 New energy: -10089.7042390974 LBFGS step = 0.000098130 Function value and RMS = -10089.7042390974 0.0000444356 after 5749 LBFGS steps Proposed step size: 0.0001383453 New energy: -10089.7042391002 LBFGS step = 0.000138345 Function value and RMS = -10089.7042391002 0.0000814426 after 5750 LBFGS steps Proposed step size: 0.0000482146 New energy: -10089.7042391179 LBFGS step = 0.000048215 Function value and RMS = -10089.7042391179 0.0000586288 after 5751 LBFGS steps Proposed step size: 0.0000600267 New energy: -10089.7042390844 LBFGS step = 0.000060027 Function value and RMS = -10089.7042390844 0.0000554508 after 5752 LBFGS steps Proposed step size: 0.0001380990 New energy: -10089.7042391831 LBFGS step = 0.000138099 Function value and RMS = -10089.7042391831 0.0000585539 after 5753 LBFGS steps Proposed step size: 0.0001831103 New energy: -10089.7042391216 LBFGS step = 0.000183110 Function value and RMS = -10089.7042391216 0.0001204427 after 5754 LBFGS steps Proposed step size: 0.0000362357 New energy: -10089.7042391915 LBFGS step = 0.000036236 Function value and RMS = -10089.7042391915 0.0000558866 after 5755 LBFGS steps Proposed step size: 0.0000567068 New energy: -10089.7042392241 LBFGS step = 0.000056707 Function value and RMS = -10089.7042392241 0.0000446055 after 5756 LBFGS steps Proposed step size: 0.0000911391 New energy: -10089.7042391477 LBFGS step = 0.000091139 Function value and RMS = -10089.7042391477 0.0000530789 after 5757 LBFGS steps Proposed step size: 0.0001335138 New energy: -10089.7042392157 LBFGS step = 0.000133514 Function value and RMS = -10089.7042392157 0.0000535990 after 5758 LBFGS steps Proposed step size: 0.0002609436 New energy: -10089.7042391608 LBFGS step = 0.000260944 Function value and RMS = -10089.7042391608 0.0002375457 after 5759 LBFGS steps Proposed step size: 0.0000089867 New energy: -10089.7042391812 LBFGS step = 0.000008987 Function value and RMS = -10089.7042391812 0.0000506810 after 5760 LBFGS steps Proposed step size: 0.0000064695 New energy: -10089.7042391915 LBFGS step = 0.000006470 Function value and RMS = -10089.7042391915 0.0000350977 after 5761 LBFGS steps Proposed step size: 0.0000719679 New energy: -10089.7042392949 LBFGS step = 0.000071968 Function value and RMS = -10089.7042392949 0.0000436420 after 5762 LBFGS steps Proposed step size: 0.0000980535 New energy: -10089.7042392716 LBFGS step = 0.000098053 Function value and RMS = -10089.7042392716 0.0000609755 after 5763 LBFGS steps Proposed step size: 0.0002160313 New energy: -10089.7042392446 LBFGS step = 0.000216031 Function value and RMS = -10089.7042392446 0.0000703411 after 5764 LBFGS steps Proposed step size: 0.0000382225 New energy: -10089.7042392297 LBFGS step = 0.000038223 Function value and RMS = -10089.7042392297 0.0000447273 after 5765 LBFGS steps Proposed step size: 0.0000392939 New energy: -10089.7042392297 LBFGS step = 0.000039294 Function value and RMS = -10089.7042392297 0.0000489419 after 5766 LBFGS steps Proposed step size: 0.0000746726 New energy: -10089.7042392502 LBFGS step = 0.000074673 Function value and RMS = -10089.7042392502 0.0000641770 after 5767 LBFGS steps Proposed step size: 0.0001437116 New energy: -10089.7042392744 LBFGS step = 0.000143712 Function value and RMS = -10089.7042392744 0.0000588540 after 5768 LBFGS steps Proposed step size: 0.0000894695 New energy: -10089.7042392604 LBFGS step = 0.000089469 Function value and RMS = -10089.7042392604 0.0000431448 after 5769 LBFGS steps Proposed step size: 0.0001191645 New energy: -10089.7042392660 LBFGS step = 0.000119165 Function value and RMS = -10089.7042392660 0.0000503325 after 5770 LBFGS steps Proposed step size: 0.0000760485 New energy: -10089.7042393377 LBFGS step = 0.000076049 Function value and RMS = -10089.7042393377 0.0000628585 after 5771 LBFGS steps Proposed step size: 0.0000914659 New energy: -10089.7042394252 LBFGS step = 0.000091466 Function value and RMS = -10089.7042394252 0.0000481099 after 5772 LBFGS steps Proposed step size: 0.0001093665 New energy: -10089.7042393135 LBFGS step = 0.000109366 Function value and RMS = -10089.7042393135 0.0000548190 after 5773 LBFGS steps Proposed step size: 0.0000676656 New energy: -10089.7042393116 LBFGS step = 0.000067666 Function value and RMS = -10089.7042393116 0.0000513353 after 5774 LBFGS steps Proposed step size: 0.0000679828 New energy: -10089.7042393293 LBFGS step = 0.000067983 Function value and RMS = -10089.7042393293 0.0000480510 after 5775 LBFGS steps Proposed step size: 0.0001441274 New energy: -10089.7042393126 LBFGS step = 0.000144127 Function value and RMS = -10089.7042393126 0.0000564577 after 5776 LBFGS steps Proposed step size: 0.0001248016 New energy: -10089.7042393861 LBFGS step = 0.000124802 Function value and RMS = -10089.7042393861 0.0000676560 after 5777 LBFGS steps Proposed step size: 0.0000485384 New energy: -10089.7042393796 LBFGS step = 0.000048538 Function value and RMS = -10089.7042393796 0.0000473512 after 5778 LBFGS steps Proposed step size: 0.0000829038 New energy: -10089.7042393284 LBFGS step = 0.000082904 Function value and RMS = -10089.7042393284 0.0000433040 after 5779 LBFGS steps Proposed step size: 0.0000995374 New energy: -10089.7042393666 LBFGS step = 0.000099537 Function value and RMS = -10089.7042393666 0.0000636118 after 5780 LBFGS steps Proposed step size: 0.0001429296 New energy: -10089.7042394485 LBFGS step = 0.000142930 Function value and RMS = -10089.7042394485 0.0000481863 after 5781 LBFGS steps Proposed step size: 0.0001045866 New energy: -10089.7042394225 LBFGS step = 0.000104587 Function value and RMS = -10089.7042394225 0.0000476428 after 5782 LBFGS steps Proposed step size: 0.0001642776 New energy: -10089.7042394215 LBFGS step = 0.000164278 Function value and RMS = -10089.7042394215 0.0000693635 after 5783 LBFGS steps Proposed step size: 0.0000483679 New energy: -10089.7042394299 LBFGS step = 0.000048368 Function value and RMS = -10089.7042394299 0.0000467097 after 5784 LBFGS steps Proposed step size: 0.0000505049 New energy: -10089.7042394402 LBFGS step = 0.000050505 Function value and RMS = -10089.7042394402 0.0000450566 after 5785 LBFGS steps Proposed step size: 0.0001087536 New energy: -10089.7042393871 LBFGS step = 0.000108754 Function value and RMS = -10089.7042393871 0.0000615771 after 5786 LBFGS steps Proposed step size: 0.0001521469 New energy: -10089.7042394252 LBFGS step = 0.000152147 Function value and RMS = -10089.7042394252 0.0000633912 after 5787 LBFGS steps Proposed step size: 0.0000751746 New energy: -10089.7042394234 LBFGS step = 0.000075175 Function value and RMS = -10089.7042394234 0.0000448138 after 5788 LBFGS steps Proposed step size: 0.0001383631 New energy: -10089.7042394904 LBFGS step = 0.000138363 Function value and RMS = -10089.7042394904 0.0000500959 after 5789 LBFGS steps Proposed step size: 0.0000915336 New energy: -10089.7042395035 LBFGS step = 0.000091534 Function value and RMS = -10089.7042395035 0.0000646988 after 5790 LBFGS steps Proposed step size: 0.0000868148 New energy: -10089.7042394085 LBFGS step = 0.000086815 Function value and RMS = -10089.7042394085 0.0000521041 after 5791 LBFGS steps Proposed step size: 0.0001822394 New energy: -10089.7042394979 LBFGS step = 0.000182239 Function value and RMS = -10089.7042394979 0.0000885920 after 5792 LBFGS steps Proposed step size: 0.0000350016 New energy: -10089.7042395072 LBFGS step = 0.000035002 Function value and RMS = -10089.7042395072 0.0000456647 after 5793 LBFGS steps Proposed step size: 0.0000112952 New energy: -10089.7042394541 LBFGS step = 0.000011295 Function value and RMS = -10089.7042394541 0.0000431324 after 5794 LBFGS steps Proposed step size: 0.0001022975 New energy: -10089.7042394783 LBFGS step = 0.000102298 Function value and RMS = -10089.7042394783 0.0000567836 after 5795 LBFGS steps Proposed step size: 0.0001676348 New energy: -10089.7042395230 LBFGS step = 0.000167635 Function value and RMS = -10089.7042395230 0.0001246967 after 5796 LBFGS steps Proposed step size: 0.0000072477 New energy: -10089.7042395361 LBFGS step = 0.000007248 Function value and RMS = -10089.7042395361 0.0000447199 after 5797 LBFGS steps Proposed step size: 0.0000352823 New energy: -10089.7042395575 LBFGS step = 0.000035282 Function value and RMS = -10089.7042395575 0.0000327876 after 5798 LBFGS steps Proposed step size: 0.0000853691 New energy: -10089.7042395035 LBFGS step = 0.000085369 Function value and RMS = -10089.7042395035 0.0000459728 after 5799 LBFGS steps Proposed step size: 0.0000990760 New energy: -10089.7042395556 LBFGS step = 0.000099076 Function value and RMS = -10089.7042395556 0.0000503092 after 5800 LBFGS steps Proposed step size: 0.0002283835 New energy: -10089.7042395025 LBFGS step = 0.000228384 Function value and RMS = -10089.7042395025 0.0001826290 after 5801 LBFGS steps Proposed step size: 0.0000062448 New energy: -10089.7042395892 LBFGS step = 0.000006245 Function value and RMS = -10089.7042395892 0.0000464949 after 5802 LBFGS steps Proposed step size: 0.0000069540 New energy: -10089.7042395836 LBFGS step = 0.000006954 Function value and RMS = -10089.7042395836 0.0000294194 after 5803 LBFGS steps Proposed step size: 0.0000357099 New energy: -10089.7042395649 LBFGS step = 0.000035710 Function value and RMS = -10089.7042395649 0.0000415575 after 5804 LBFGS steps Proposed step size: 0.0000675504 New energy: -10089.7042396162 LBFGS step = 0.000067550 Function value and RMS = -10089.7042396162 0.0000508481 after 5805 LBFGS steps Proposed step size: 0.0002454077 New energy: -10089.7042395202 LBFGS step = 0.000245408 Function value and RMS = -10089.7042395202 0.0001596617 after 5806 LBFGS steps Proposed step size: 0.0000053556 New energy: -10089.7042396134 LBFGS step = 0.000005356 Function value and RMS = -10089.7042396134 0.0000388458 after 5807 LBFGS steps Proposed step size: 0.0000166904 New energy: -10089.7042395780 LBFGS step = 0.000016690 Function value and RMS = -10089.7042395780 0.0000332015 after 5808 LBFGS steps Proposed step size: 0.0000756037 New energy: -10089.7042395826 LBFGS step = 0.000075604 Function value and RMS = -10089.7042395826 0.0000432471 after 5809 LBFGS steps Proposed step size: 0.0001287158 New energy: -10089.7042396478 LBFGS step = 0.000128716 Function value and RMS = -10089.7042396478 0.0000991522 after 5810 LBFGS steps Proposed step size: 0.0000758076 New energy: -10089.7042396087 LBFGS step = 0.000075808 Function value and RMS = -10089.7042396087 0.0000477276 after 5811 LBFGS steps Proposed step size: 0.0000623409 New energy: -10089.7042396180 LBFGS step = 0.000062341 Function value and RMS = -10089.7042396180 0.0000370239 after 5812 LBFGS steps Proposed step size: 0.0000667236 New energy: -10089.7042395975 LBFGS step = 0.000066724 Function value and RMS = -10089.7042395975 0.0000452873 after 5813 LBFGS steps Proposed step size: 0.0001459622 New energy: -10089.7042395379 LBFGS step = 0.000145962 Function value and RMS = -10089.7042395379 0.0000932154 after 5814 LBFGS steps Proposed step size: 0.0000776624 New energy: -10089.7042396953 LBFGS step = 0.000077662 Function value and RMS = -10089.7042396953 0.0000511429 after 5815 LBFGS steps Proposed step size: 0.0000566201 New energy: -10089.7042396078 LBFGS step = 0.000056620 Function value and RMS = -10089.7042396078 0.0000392676 after 5816 LBFGS steps Proposed step size: 0.0000765642 New energy: -10089.7042397289 LBFGS step = 0.000076564 Function value and RMS = -10089.7042397289 0.0000492813 after 5817 LBFGS steps Proposed step size: 0.0001330509 New energy: -10089.7042396925 LBFGS step = 0.000133051 Function value and RMS = -10089.7042396925 0.0000936010 after 5818 LBFGS steps Proposed step size: 0.0000470385 New energy: -10089.7042397112 LBFGS step = 0.000047038 Function value and RMS = -10089.7042397112 0.0000495848 after 5819 LBFGS steps Proposed step size: 0.0000749148 New energy: -10089.7042397009 LBFGS step = 0.000074915 Function value and RMS = -10089.7042397009 0.0000391945 after 5820 LBFGS steps Proposed step size: 0.0000684601 New energy: -10089.7042397689 LBFGS step = 0.000068460 Function value and RMS = -10089.7042397689 0.0000428545 after 5821 LBFGS steps Proposed step size: 0.0001441693 New energy: -10089.7042396497 LBFGS step = 0.000144169 Function value and RMS = -10089.7042396497 0.0000771177 after 5822 LBFGS steps Proposed step size: 0.0001331715 New energy: -10089.7042396674 LBFGS step = 0.000133171 Function value and RMS = -10089.7042396674 0.0000479216 after 5823 LBFGS steps Proposed step size: 0.0000167976 New energy: -10089.7042396991 LBFGS step = 0.000016798 Function value and RMS = -10089.7042396991 0.0000359137 after 5824 LBFGS steps Proposed step size: 0.0000551303 New energy: -10089.7042396907 LBFGS step = 0.000055130 Function value and RMS = -10089.7042396907 0.0000523323 after 5825 LBFGS steps Proposed step size: 0.0000889037 New energy: -10089.7042397372 LBFGS step = 0.000088904 Function value and RMS = -10089.7042397372 0.0000814374 after 5826 LBFGS steps Proposed step size: 0.0000311030 New energy: -10089.7042396795 LBFGS step = 0.000031103 Function value and RMS = -10089.7042396795 0.0000484698 after 5827 LBFGS steps Proposed step size: 0.0001148637 New energy: -10089.7042397577 LBFGS step = 0.000114864 Function value and RMS = -10089.7042397577 0.0000365901 after 5828 LBFGS steps Proposed step size: 0.0000635385 New energy: -10089.7042397428 LBFGS step = 0.000063539 Function value and RMS = -10089.7042397428 0.0000401313 after 5829 LBFGS steps Proposed step size: 0.0002126322 New energy: -10089.7042397251 LBFGS step = 0.000212632 Function value and RMS = -10089.7042397251 0.0001340941 after 5830 LBFGS steps Proposed step size: 0.0000316481 New energy: -10089.7042398397 LBFGS step = 0.000031648 Function value and RMS = -10089.7042398397 0.0000374083 after 5831 LBFGS steps Proposed step size: 0.0000143281 New energy: -10089.7042397568 LBFGS step = 0.000014328 Function value and RMS = -10089.7042397568 0.0000309728 after 5832 LBFGS steps Proposed step size: 0.0000263325 New energy: -10089.7042397708 LBFGS step = 0.000026332 Function value and RMS = -10089.7042397708 0.0000394934 after 5833 LBFGS steps Proposed step size: 0.0001010418 New energy: -10089.7042397670 LBFGS step = 0.000101042 Function value and RMS = -10089.7042397670 0.0000820934 after 5834 LBFGS steps Proposed step size: 0.0000945629 New energy: -10089.7042397950 LBFGS step = 0.000094563 Function value and RMS = -10089.7042397950 0.0000440395 after 5835 LBFGS steps Proposed step size: 0.0000956201 New energy: -10089.7042398294 LBFGS step = 0.000095620 Function value and RMS = -10089.7042398294 0.0000333247 after 5836 LBFGS steps Proposed step size: 0.0001140987 New energy: -10089.7042398546 LBFGS step = 0.000114099 Function value and RMS = -10089.7042398546 0.0000504763 after 5837 LBFGS steps Proposed step size: 0.0001160907 New energy: -10089.7042398266 LBFGS step = 0.000116091 Function value and RMS = -10089.7042398266 0.0000622925 after 5838 LBFGS steps Proposed step size: 0.0000374134 New energy: -10089.7042397978 LBFGS step = 0.000037413 Function value and RMS = -10089.7042397978 0.0000432470 after 5839 LBFGS steps Proposed step size: 0.0000657399 New energy: -10089.7042398369 LBFGS step = 0.000065740 Function value and RMS = -10089.7042398369 0.0000460744 after 5840 LBFGS steps Proposed step size: 0.0000518263 New energy: -10089.7042398248 LBFGS step = 0.000051826 Function value and RMS = -10089.7042398248 0.0000699696 after 5841 LBFGS steps Proposed step size: 0.0000249677 New energy: -10089.7042398220 LBFGS step = 0.000024968 Function value and RMS = -10089.7042398220 0.0000460908 after 5842 LBFGS steps Proposed step size: 0.0001144050 New energy: -10089.7042398816 LBFGS step = 0.000114405 Function value and RMS = -10089.7042398816 0.0000353644 after 5843 LBFGS steps Proposed step size: 0.0000649040 New energy: -10089.7042398434 LBFGS step = 0.000064904 Function value and RMS = -10089.7042398434 0.0000374794 after 5844 LBFGS steps Proposed step size: 0.0001932301 New energy: -10089.7042398490 LBFGS step = 0.000193230 Function value and RMS = -10089.7042398490 0.0001534558 after 5845 LBFGS steps Proposed step size: 0.0000136687 New energy: -10089.7042398890 LBFGS step = 0.000013669 Function value and RMS = -10089.7042398890 0.0000360148 after 5846 LBFGS steps Proposed step size: 0.0000088714 New energy: -10089.7042398350 LBFGS step = 0.000008871 Function value and RMS = -10089.7042398350 0.0000272392 after 5847 LBFGS steps Proposed step size: 0.0000258690 New energy: -10089.7042398732 LBFGS step = 0.000025869 Function value and RMS = -10089.7042398732 0.0000344673 after 5848 LBFGS steps Proposed step size: 0.0000729445 New energy: -10089.7042398201 LBFGS step = 0.000072944 Function value and RMS = -10089.7042398201 0.0000712109 after 5849 LBFGS steps Proposed step size: 0.0000742167 New energy: -10089.7042399570 LBFGS step = 0.000074217 Function value and RMS = -10089.7042399570 0.0000413749 after 5850 LBFGS steps Proposed step size: 0.0000927030 New energy: -10089.7042399244 LBFGS step = 0.000092703 Function value and RMS = -10089.7042399244 0.0000320056 after 5851 LBFGS steps Proposed step size: 0.0000946318 New energy: -10089.7042398583 LBFGS step = 0.000094632 Function value and RMS = -10089.7042398583 0.0000526202 after 5852 LBFGS steps Proposed step size: 0.0000715729 New energy: -10089.7042398583 LBFGS step = 0.000071573 Function value and RMS = -10089.7042398583 0.0000434449 after 5853 LBFGS steps Proposed step size: 0.0000643807 New energy: -10089.7042398909 LBFGS step = 0.000064381 Function value and RMS = -10089.7042398909 0.0000384208 after 5854 LBFGS steps Proposed step size: 0.0001033996 New energy: -10089.7042399598 LBFGS step = 0.000103400 Function value and RMS = -10089.7042399598 0.0000921053 after 5855 LBFGS steps Proposed step size: 0.0000206011 New energy: -10089.7042398509 LBFGS step = 0.000020601 Function value and RMS = -10089.7042398509 0.0000369235 after 5856 LBFGS steps Proposed step size: 0.0000111621 New energy: -10089.7042398788 LBFGS step = 0.000011162 Function value and RMS = -10089.7042398788 0.0000325757 after 5857 LBFGS steps Proposed step size: 0.0000667913 New energy: -10089.7042399282 LBFGS step = 0.000066791 Function value and RMS = -10089.7042399282 0.0000395224 after 5858 LBFGS steps Proposed step size: 0.0001045324 New energy: -10089.7042399384 LBFGS step = 0.000104532 Function value and RMS = -10089.7042399384 0.0000783409 after 5859 LBFGS steps Proposed step size: 0.0000744627 New energy: -10089.7042399775 LBFGS step = 0.000074463 Function value and RMS = -10089.7042399775 0.0000401068 after 5860 LBFGS steps Proposed step size: 0.0000784399 New energy: -10089.7042399663 LBFGS step = 0.000078440 Function value and RMS = -10089.7042399663 0.0000301831 after 5861 LBFGS steps Proposed step size: 0.0000622631 New energy: -10089.7042399570 LBFGS step = 0.000062263 Function value and RMS = -10089.7042399570 0.0000381558 after 5862 LBFGS steps Proposed step size: 0.0001045845 New energy: -10089.7042399868 LBFGS step = 0.000104584 Function value and RMS = -10089.7042399868 0.0000808210 after 5863 LBFGS steps Proposed step size: 0.0000257907 New energy: -10089.7042400371 LBFGS step = 0.000025791 Function value and RMS = -10089.7042400371 0.0000373321 after 5864 LBFGS steps Proposed step size: 0.0000155581 New energy: -10089.7042398956 LBFGS step = 0.000015558 Function value and RMS = -10089.7042398956 0.0000313663 after 5865 LBFGS steps Proposed step size: 0.0000405107 New energy: -10089.7042399328 LBFGS step = 0.000040511 Function value and RMS = -10089.7042399328 0.0000390349 after 5866 LBFGS steps Proposed step size: 0.0000967035 New energy: -10089.7042399216 LBFGS step = 0.000096704 Function value and RMS = -10089.7042399216 0.0000701911 after 5867 LBFGS steps Proposed step size: 0.0000998640 New energy: -10089.7042399310 LBFGS step = 0.000099864 Function value and RMS = -10089.7042399310 0.0000382854 after 5868 LBFGS steps Proposed step size: 0.0000671327 New energy: -10089.7042399673 LBFGS step = 0.000067133 Function value and RMS = -10089.7042399673 0.0000307230 after 5869 LBFGS steps Proposed step size: 0.0000937572 New energy: -10089.7042399617 LBFGS step = 0.000093757 Function value and RMS = -10089.7042399617 0.0000506237 after 5870 LBFGS steps Proposed step size: 0.0000757344 New energy: -10089.7042399757 LBFGS step = 0.000075734 Function value and RMS = -10089.7042399757 0.0000565002 after 5871 LBFGS steps Proposed step size: 0.0000213675 New energy: -10089.7042399235 LBFGS step = 0.000021367 Function value and RMS = -10089.7042399235 0.0000387581 after 5872 LBFGS steps Proposed step size: 0.0000710648 New energy: -10089.7042400213 LBFGS step = 0.000071065 Function value and RMS = -10089.7042400213 0.0000406765 after 5873 LBFGS steps Proposed step size: 0.0000597903 New energy: -10089.7042399561 LBFGS step = 0.000059790 Function value and RMS = -10089.7042399561 0.0000527563 after 5874 LBFGS steps Proposed step size: 0.0000678052 New energy: -10089.7042400362 LBFGS step = 0.000067805 Function value and RMS = -10089.7042400362 0.0000456548 after 5875 LBFGS steps Proposed step size: 0.0001967432 New energy: -10089.7042400278 LBFGS step = 0.000196743 Function value and RMS = -10089.7042400278 0.0000979414 after 5876 LBFGS steps Proposed step size: 0.0000739679 New energy: -10089.7042400604 LBFGS step = 0.000073968 Function value and RMS = -10089.7042400604 0.0000429203 after 5877 LBFGS steps Proposed step size: 0.0000196487 New energy: -10089.7042400194 LBFGS step = 0.000019649 Function value and RMS = -10089.7042400194 0.0000346231 after 5878 LBFGS steps Proposed step size: 0.0000236005 New energy: -10089.7042400762 LBFGS step = 0.000023600 Function value and RMS = -10089.7042400762 0.0000482500 after 5879 LBFGS steps Proposed step size: 0.0001420787 New energy: -10089.7042399701 LBFGS step = 0.000142079 Function value and RMS = -10089.7042399701 0.0000969624 after 5880 LBFGS steps Proposed step size: 0.0000219716 New energy: -10089.7042400502 LBFGS step = 0.000021972 Function value and RMS = -10089.7042400502 0.0000448040 after 5881 LBFGS steps Proposed step size: 0.0000807483 New energy: -10089.7042400725 LBFGS step = 0.000080748 Function value and RMS = -10089.7042400725 0.0000325477 after 5882 LBFGS steps Proposed step size: 0.0000984128 New energy: -10089.7042400846 LBFGS step = 0.000098413 Function value and RMS = -10089.7042400846 0.0000422031 after 5883 LBFGS steps Proposed step size: 0.0001271881 New energy: -10089.7042400818 LBFGS step = 0.000127188 Function value and RMS = -10089.7042400818 0.0000506121 after 5884 LBFGS steps Proposed step size: 0.0002840263 New energy: -10089.7042399822 LBFGS step = 0.000284026 Function value and RMS = -10089.7042399822 0.0001860776 after 5885 LBFGS steps Proposed step size: 0.0001162701 New energy: -10089.7042400697 LBFGS step = 0.000116270 Function value and RMS = -10089.7042400697 0.0000349851 after 5886 LBFGS steps Proposed step size: 0.0000204081 New energy: -10089.7042400176 LBFGS step = 0.000020408 Function value and RMS = -10089.7042400176 0.0000287285 after 5887 LBFGS steps Proposed step size: 0.0000154114 New energy: -10089.7042400902 LBFGS step = 0.000015411 Function value and RMS = -10089.7042400902 0.0000375547 after 5888 LBFGS steps Proposed step size: 0.0000818349 New energy: -10089.7042400334 LBFGS step = 0.000081835 Function value and RMS = -10089.7042400334 0.0000544442 after 5889 LBFGS steps Proposed step size: 0.0002134223 New energy: -10089.7042400911 LBFGS step = 0.000213422 Function value and RMS = -10089.7042400911 0.0000803518 after 5890 LBFGS steps Proposed step size: 0.0000382655 New energy: -10089.7042401452 LBFGS step = 0.000038266 Function value and RMS = -10089.7042401452 0.0000338079 after 5891 LBFGS steps Proposed step size: 0.0000565747 New energy: -10089.7042401554 LBFGS step = 0.000056575 Function value and RMS = -10089.7042401554 0.0000375148 after 5892 LBFGS steps Proposed step size: 0.0000725096 New energy: -10089.7042401144 LBFGS step = 0.000072510 Function value and RMS = -10089.7042401144 0.0000446848 after 5893 LBFGS steps Proposed step size: 0.0001454426 New energy: -10089.7042401461 LBFGS step = 0.000145443 Function value and RMS = -10089.7042401461 0.0001018182 after 5894 LBFGS steps Proposed step size: 0.0000809095 New energy: -10089.7042400911 LBFGS step = 0.000080910 Function value and RMS = -10089.7042400911 0.0000392281 after 5895 LBFGS steps Proposed step size: 0.0000110583 New energy: -10089.7042402234 LBFGS step = 0.000011058 Function value and RMS = -10089.7042402234 0.0000305265 after 5896 LBFGS steps Proposed step size: 0.0000386222 New energy: -10089.7042401647 LBFGS step = 0.000038622 Function value and RMS = -10089.7042401647 0.0000407000 after 5897 LBFGS steps Proposed step size: 0.0000922143 New energy: -10089.7042401209 LBFGS step = 0.000092214 Function value and RMS = -10089.7042401209 0.0000628894 after 5898 LBFGS steps Proposed step size: 0.0001153950 New energy: -10089.7042401023 LBFGS step = 0.000115395 Function value and RMS = -10089.7042401023 0.0000441205 after 5899 LBFGS steps Proposed step size: 0.0001075383 New energy: -10089.7042401163 LBFGS step = 0.000107538 Function value and RMS = -10089.7042401163 0.0000355631 after 5900 LBFGS steps Proposed step size: 0.0001499307 New energy: -10089.7042402131 LBFGS step = 0.000149931 Function value and RMS = -10089.7042402131 0.0000650381 after 5901 LBFGS steps Proposed step size: 0.0000366145 New energy: -10089.7042401060 LBFGS step = 0.000036614 Function value and RMS = -10089.7042401060 0.0000467380 after 5902 LBFGS steps Proposed step size: 0.0000412719 New energy: -10089.7042401219 LBFGS step = 0.000041272 Function value and RMS = -10089.7042401219 0.0000424668 after 5903 LBFGS steps Proposed step size: 0.0000878244 New energy: -10089.7042402411 LBFGS step = 0.000087824 Function value and RMS = -10089.7042402411 0.0000466129 after 5904 LBFGS steps Proposed step size: 0.0001366144 New energy: -10089.7042401824 LBFGS step = 0.000136614 Function value and RMS = -10089.7042401824 0.0000795270 after 5905 LBFGS steps Proposed step size: 0.0000453579 New energy: -10089.7042402131 LBFGS step = 0.000045358 Function value and RMS = -10089.7042402131 0.0000434787 after 5906 LBFGS steps Proposed step size: 0.0000695984 New energy: -10089.7042401377 LBFGS step = 0.000069598 Function value and RMS = -10089.7042401377 0.0000373959 after 5907 LBFGS steps Proposed step size: 0.0000756181 New energy: -10089.7042401861 LBFGS step = 0.000075618 Function value and RMS = -10089.7042401861 0.0000407354 after 5908 LBFGS steps Proposed step size: 0.0001277834 New energy: -10089.7042401358 LBFGS step = 0.000127783 Function value and RMS = -10089.7042401358 0.0000520212 after 5909 LBFGS steps Proposed step size: 0.0001895580 New energy: -10089.7042401377 LBFGS step = 0.000189558 Function value and RMS = -10089.7042401377 0.0000853759 after 5910 LBFGS steps Proposed step size: 0.0000213432 New energy: -10089.7042402234 LBFGS step = 0.000021343 Function value and RMS = -10089.7042402234 0.0000340089 after 5911 LBFGS steps Proposed step size: 0.0000066418 New energy: -10089.7042402839 LBFGS step = 0.000006642 Function value and RMS = -10089.7042402839 0.0000343740 after 5912 LBFGS steps Proposed step size: 0.0000337829 New energy: -10089.7042402634 LBFGS step = 0.000033783 Function value and RMS = -10089.7042402634 0.0000420813 after 5913 LBFGS steps Proposed step size: 0.0001235762 New energy: -10089.7042402318 LBFGS step = 0.000123576 Function value and RMS = -10089.7042402318 0.0000917882 after 5914 LBFGS steps Proposed step size: 0.0001056620 New energy: -10089.7042403119 LBFGS step = 0.000105662 Function value and RMS = -10089.7042403119 0.0000427525 after 5915 LBFGS steps Proposed step size: 0.0000701303 New energy: -10089.7042402336 LBFGS step = 0.000070130 Function value and RMS = -10089.7042402336 0.0000335721 after 5916 LBFGS steps Proposed step size: 0.0001054828 New energy: -10089.7042402513 LBFGS step = 0.000105483 Function value and RMS = -10089.7042402513 0.0000449426 after 5917 LBFGS steps Proposed step size: 0.0001253420 New energy: -10089.7042402690 LBFGS step = 0.000125342 Function value and RMS = -10089.7042402690 0.0000790968 after 5918 LBFGS steps Proposed step size: 0.0000535433 New energy: -10089.7042403147 LBFGS step = 0.000053543 Function value and RMS = -10089.7042403147 0.0000476764 after 5919 LBFGS steps Proposed step size: 0.0000595800 New energy: -10089.7042402690 LBFGS step = 0.000059580 Function value and RMS = -10089.7042402690 0.0000367906 after 5920 LBFGS steps Proposed step size: 0.0000495946 New energy: -10089.7042402653 LBFGS step = 0.000049595 Function value and RMS = -10089.7042402653 0.0000466110 after 5921 LBFGS steps Proposed step size: 0.0001342753 New energy: -10089.7042403053 LBFGS step = 0.000134275 Function value and RMS = -10089.7042403053 0.0000670539 after 5922 LBFGS steps Proposed step size: 0.0001046163 New energy: -10089.7042403081 LBFGS step = 0.000104616 Function value and RMS = -10089.7042403081 0.0000477557 after 5923 LBFGS steps Proposed step size: 0.0001026714 New energy: -10089.7042403128 LBFGS step = 0.000102671 Function value and RMS = -10089.7042403128 0.0000425140 after 5924 LBFGS steps Proposed step size: 0.0001230355 New energy: -10089.7042402970 LBFGS step = 0.000123035 Function value and RMS = -10089.7042402970 0.0000620480 after 5925 LBFGS steps Proposed step size: 0.0000814848 New energy: -10089.7042403417 LBFGS step = 0.000081485 Function value and RMS = -10089.7042403417 0.0000442483 after 5926 LBFGS steps Proposed step size: 0.0001037911 New energy: -10089.7042403100 LBFGS step = 0.000103791 Function value and RMS = -10089.7042403100 0.0000440389 after 5927 LBFGS steps Proposed step size: 0.0001259519 New energy: -10089.7042403976 LBFGS step = 0.000125952 Function value and RMS = -10089.7042403976 0.0000633517 after 5928 LBFGS steps Proposed step size: 0.0001283882 New energy: -10089.7042402849 LBFGS step = 0.000128388 Function value and RMS = -10089.7042402849 0.0000493182 after 5929 LBFGS steps Proposed step size: 0.0000801677 New energy: -10089.7042403705 LBFGS step = 0.000080168 Function value and RMS = -10089.7042403705 0.0000441302 after 5930 LBFGS steps Proposed step size: 0.0001739869 New energy: -10089.7042403882 LBFGS step = 0.000173987 Function value and RMS = -10089.7042403882 0.0000717819 after 5931 LBFGS steps Proposed step size: 0.0000734278 New energy: -10089.7042404274 LBFGS step = 0.000073428 Function value and RMS = -10089.7042404274 0.0000520038 after 5932 LBFGS steps Proposed step size: 0.0000414520 New energy: -10089.7042403771 LBFGS step = 0.000041452 Function value and RMS = -10089.7042403771 0.0000460925 after 5933 LBFGS steps Proposed step size: 0.0001441086 New energy: -10089.7042403696 LBFGS step = 0.000144109 Function value and RMS = -10089.7042403696 0.0000531810 after 5934 LBFGS steps Proposed step size: 0.0001449734 New energy: -10089.7042403882 LBFGS step = 0.000144973 Function value and RMS = -10089.7042403882 0.0000937357 after 5935 LBFGS steps Proposed step size: 0.0000240737 New energy: -10089.7042403417 LBFGS step = 0.000024074 Function value and RMS = -10089.7042403417 0.0000450919 after 5936 LBFGS steps Proposed step size: 0.0000511698 New energy: -10089.7042403836 LBFGS step = 0.000051170 Function value and RMS = -10089.7042403836 0.0000339336 after 5937 LBFGS steps Proposed step size: 0.0000634020 New energy: -10089.7042404013 LBFGS step = 0.000063402 Function value and RMS = -10089.7042404013 0.0000434548 after 5938 LBFGS steps Proposed step size: 0.0001168521 New energy: -10089.7042404078 LBFGS step = 0.000116852 Function value and RMS = -10089.7042404078 0.0000469317 after 5939 LBFGS steps Proposed step size: 0.0002125483 New energy: -10089.7042403761 LBFGS step = 0.000212548 Function value and RMS = -10089.7042403761 0.0001550834 after 5940 LBFGS steps Proposed step size: 0.0000161227 New energy: -10089.7042404329 LBFGS step = 0.000016123 Function value and RMS = -10089.7042404329 0.0000421023 after 5941 LBFGS steps Proposed step size: 0.0000092116 New energy: -10089.7042403957 LBFGS step = 0.000009212 Function value and RMS = -10089.7042403957 0.0000275005 after 5942 LBFGS steps Proposed step size: 0.0000620243 New energy: -10089.7042404162 LBFGS step = 0.000062024 Function value and RMS = -10089.7042404162 0.0000383773 after 5943 LBFGS steps Proposed step size: 0.0000944913 New energy: -10089.7042403789 LBFGS step = 0.000094491 Function value and RMS = -10089.7042403789 0.0000439498 after 5944 LBFGS steps Proposed step size: 0.0002930461 New energy: -10089.7042403985 LBFGS step = 0.000293046 Function value and RMS = -10089.7042403985 0.0001834134 after 5945 LBFGS steps Proposed step size: 0.0000613216 New energy: -10089.7042404385 LBFGS step = 0.000061322 Function value and RMS = -10089.7042404385 0.0000345219 after 5946 LBFGS steps Proposed step size: 0.0000082918 New energy: -10089.7042404860 LBFGS step = 0.000008292 Function value and RMS = -10089.7042404860 0.0000287385 after 5947 LBFGS steps Proposed step size: 0.0000696176 New energy: -10089.7042405093 LBFGS step = 0.000069618 Function value and RMS = -10089.7042405093 0.0000388716 after 5948 LBFGS steps Proposed step size: 0.0001228262 New energy: -10089.7042404357 LBFGS step = 0.000122826 Function value and RMS = -10089.7042404357 0.0000834854 after 5949 LBFGS steps Proposed step size: 0.0001188729 New energy: -10089.7042405037 LBFGS step = 0.000118873 Function value and RMS = -10089.7042405037 0.0000461805 after 5950 LBFGS steps Proposed step size: 0.0001078633 New energy: -10089.7042404562 LBFGS step = 0.000107863 Function value and RMS = -10089.7042404562 0.0000356612 after 5951 LBFGS steps Proposed step size: 0.0001092550 New energy: -10089.7042405028 LBFGS step = 0.000109255 Function value and RMS = -10089.7042405028 0.0000498492 after 5952 LBFGS steps Proposed step size: 0.0001579843 New energy: -10089.7042404506 LBFGS step = 0.000157984 Function value and RMS = -10089.7042404506 0.0000774076 after 5953 LBFGS steps Proposed step size: 0.0000382860 New energy: -10089.7042404134 LBFGS step = 0.000038286 Function value and RMS = -10089.7042404134 0.0000441020 after 5954 LBFGS steps Proposed step size: 0.0000673482 New energy: -10089.7042405829 LBFGS step = 0.000067348 Function value and RMS = -10089.7042405829 0.0000409345 after 5955 LBFGS steps Proposed step size: 0.0000713213 New energy: -10089.7042405289 LBFGS step = 0.000071321 Function value and RMS = -10089.7042405289 0.0000475197 after 5956 LBFGS steps Proposed step size: 0.0002342846 New energy: -10089.7042404562 LBFGS step = 0.000234285 Function value and RMS = -10089.7042404562 0.0001038429 after 5957 LBFGS steps Proposed step size: 0.0000496502 New energy: -10089.7042405671 LBFGS step = 0.000049650 Function value and RMS = -10089.7042405671 0.0000398689 after 5958 LBFGS steps Proposed step size: 0.0000301519 New energy: -10089.7042404935 LBFGS step = 0.000030152 Function value and RMS = -10089.7042404935 0.0000360168 after 5959 LBFGS steps Proposed step size: 0.0000755018 New energy: -10089.7042405559 LBFGS step = 0.000075502 Function value and RMS = -10089.7042405559 0.0000441762 after 5960 LBFGS steps Proposed step size: 0.0001487389 New energy: -10089.7042405354 LBFGS step = 0.000148739 Function value and RMS = -10089.7042405354 0.0000803896 after 5961 LBFGS steps Proposed step size: 0.0001318152 New energy: -10089.7042406285 LBFGS step = 0.000131815 Function value and RMS = -10089.7042406285 0.0000439096 after 5962 LBFGS steps Proposed step size: 0.0000705477 New energy: -10089.7042405931 LBFGS step = 0.000070548 Function value and RMS = -10089.7042405931 0.0000335330 after 5963 LBFGS steps Proposed step size: 0.0000872170 New energy: -10089.7042406537 LBFGS step = 0.000087217 Function value and RMS = -10089.7042406537 0.0000527804 after 5964 LBFGS steps Proposed step size: 0.0000780072 New energy: -10089.7042405419 LBFGS step = 0.000078007 Function value and RMS = -10089.7042405419 0.0000516395 after 5965 LBFGS steps Proposed step size: 0.0000616289 New energy: -10089.7042405363 LBFGS step = 0.000061629 Function value and RMS = -10089.7042405363 0.0000419724 after 5966 LBFGS steps Proposed step size: 0.0001648638 New energy: -10089.7042406006 LBFGS step = 0.000164864 Function value and RMS = -10089.7042406006 0.0000873088 after 5967 LBFGS steps Proposed step size: 0.0000541032 New energy: -10089.7042406257 LBFGS step = 0.000054103 Function value and RMS = -10089.7042406257 0.0000446100 after 5968 LBFGS steps Proposed step size: 0.0000022479 New energy: -10089.7042406118 LBFGS step = 0.000002248 Function value and RMS = -10089.7042406118 0.0000361983 after 5969 LBFGS steps Proposed step size: 0.0000926041 New energy: -10089.7042407170 LBFGS step = 0.000092604 Function value and RMS = -10089.7042407170 0.0000496408 after 5970 LBFGS steps Proposed step size: 0.0001313383 New energy: -10089.7042406360 LBFGS step = 0.000131338 Function value and RMS = -10089.7042406360 0.0000822141 after 5971 LBFGS steps Proposed step size: 0.0000130683 New energy: -10089.7042406304 LBFGS step = 0.000013068 Function value and RMS = -10089.7042406304 0.0000394213 after 5972 LBFGS steps Proposed step size: 0.0000584895 New energy: -10089.7042406611 LBFGS step = 0.000058489 Function value and RMS = -10089.7042406611 0.0000308777 after 5973 LBFGS steps Proposed step size: 0.0000879630 New energy: -10089.7042406155 LBFGS step = 0.000087963 Function value and RMS = -10089.7042406155 0.0000432402 after 5974 LBFGS steps Proposed step size: 0.0001221957 New energy: -10089.7042406984 LBFGS step = 0.000122196 Function value and RMS = -10089.7042406984 0.0000457946 after 5975 LBFGS steps Proposed step size: 0.0002279027 New energy: -10089.7042406546 LBFGS step = 0.000227903 Function value and RMS = -10089.7042406546 0.0001872816 after 5976 LBFGS steps Proposed step size: 0.0000130878 New energy: -10089.7042406015 LBFGS step = 0.000013088 Function value and RMS = -10089.7042406015 0.0000458741 after 5977 LBFGS steps Proposed step size: 0.0000044162 New energy: -10089.7042406499 LBFGS step = 0.000004416 Function value and RMS = -10089.7042406499 0.0000274749 after 5978 LBFGS steps Proposed step size: 0.0000425990 New energy: -10089.7042407002 LBFGS step = 0.000042599 Function value and RMS = -10089.7042407002 0.0000357640 after 5979 LBFGS steps Proposed step size: 0.0000733845 New energy: -10089.7042406835 LBFGS step = 0.000073385 Function value and RMS = -10089.7042406835 0.0000387625 after 5980 LBFGS steps Proposed step size: 0.0002670959 New energy: -10089.7042406695 LBFGS step = 0.000267096 Function value and RMS = -10089.7042406695 0.0001901478 after 5981 LBFGS steps Proposed step size: 0.0000558653 New energy: -10089.7042406835 LBFGS step = 0.000055865 Function value and RMS = -10089.7042406835 0.0000322416 after 5982 LBFGS steps Proposed step size: 0.0000099886 New energy: -10089.7042406769 LBFGS step = 0.000009989 Function value and RMS = -10089.7042406769 0.0000273620 after 5983 LBFGS steps Proposed step size: 0.0000836229 New energy: -10089.7042407133 LBFGS step = 0.000083623 Function value and RMS = -10089.7042407133 0.0000368053 after 5984 LBFGS steps Proposed step size: 0.0001282516 New energy: -10089.7042407701 LBFGS step = 0.000128252 Function value and RMS = -10089.7042407701 0.0000991842 after 5985 LBFGS steps Proposed step size: 0.0000636564 New energy: -10089.7042406760 LBFGS step = 0.000063656 Function value and RMS = -10089.7042406760 0.0000418198 after 5986 LBFGS steps Proposed step size: 0.0000628060 New energy: -10089.7042407338 LBFGS step = 0.000062806 Function value and RMS = -10089.7042407338 0.0000313815 after 5987 LBFGS steps Proposed step size: 0.0000790211 New energy: -10089.7042407775 LBFGS step = 0.000079021 Function value and RMS = -10089.7042407775 0.0000380353 after 5988 LBFGS steps Proposed step size: 0.0001323491 New energy: -10089.7042407412 LBFGS step = 0.000132349 Function value and RMS = -10089.7042407412 0.0000553427 after 5989 LBFGS steps Proposed step size: 0.0002330663 New energy: -10089.7042407589 LBFGS step = 0.000233066 Function value and RMS = -10089.7042407589 0.0000895133 after 5990 LBFGS steps Proposed step size: 0.0000312598 New energy: -10089.7042407487 LBFGS step = 0.000031260 Function value and RMS = -10089.7042407487 0.0000329107 after 5991 LBFGS steps Proposed step size: 0.0000112797 New energy: -10089.7042407533 LBFGS step = 0.000011280 Function value and RMS = -10089.7042407533 0.0000331402 after 5992 LBFGS steps Proposed step size: 0.0000415885 New energy: -10089.7042407403 LBFGS step = 0.000041589 Function value and RMS = -10089.7042407403 0.0000429757 after 5993 LBFGS steps Proposed step size: 0.0001434119 New energy: -10089.7042407421 LBFGS step = 0.000143412 Function value and RMS = -10089.7042407421 0.0001013477 after 5994 LBFGS steps Proposed step size: 0.0000765370 New energy: -10089.7042407487 LBFGS step = 0.000076537 Function value and RMS = -10089.7042407487 0.0000392240 after 5995 LBFGS steps Proposed step size: 0.0000746452 New energy: -10089.7042407626 LBFGS step = 0.000074645 Function value and RMS = -10089.7042407626 0.0000302460 after 5996 LBFGS steps Proposed step size: 0.0000971458 New energy: -10089.7042408185 LBFGS step = 0.000097146 Function value and RMS = -10089.7042408185 0.0000371296 after 5997 LBFGS steps Proposed step size: 0.0001265201 New energy: -10089.7042408148 LBFGS step = 0.000126520 Function value and RMS = -10089.7042408148 0.0000502510 after 5998 LBFGS steps Proposed step size: 0.0002096543 New energy: -10089.7042408204 LBFGS step = 0.000209654 Function value and RMS = -10089.7042408204 0.0000817365 after 5999 LBFGS steps Proposed step size: 0.0000302326 New energy: -10089.7042407878 LBFGS step = 0.000030233 Function value and RMS = -10089.7042407878 0.0000324874 after 6000 LBFGS steps Proposed step size: 0.0000286849 New energy: -10089.7042407850 LBFGS step = 0.000028685 Function value and RMS = -10089.7042407850 0.0000329019 after 6001 LBFGS steps Proposed step size: 0.0000202191 New energy: -10089.7042407943 LBFGS step = 0.000020219 Function value and RMS = -10089.7042407943 0.0000397942 after 6002 LBFGS steps Proposed step size: 0.0001206569 New energy: -10089.7042407840 LBFGS step = 0.000120657 Function value and RMS = -10089.7042407840 0.0000709712 after 6003 LBFGS steps Proposed step size: 0.0001515157 New energy: -10089.7042408288 LBFGS step = 0.000151516 Function value and RMS = -10089.7042408288 0.0000412619 after 6004 LBFGS steps Proposed step size: 0.0000712514 New energy: -10089.7042408157 LBFGS step = 0.000071251 Function value and RMS = -10089.7042408157 0.0000298367 after 6005 LBFGS steps Proposed step size: 0.0001354932 New energy: -10089.7042408688 LBFGS step = 0.000135493 Function value and RMS = -10089.7042408688 0.0000454006 after 6006 LBFGS steps Proposed step size: 0.0000944259 New energy: -10089.7042409172 LBFGS step = 0.000094426 Function value and RMS = -10089.7042409172 0.0000569902 after 6007 LBFGS steps Proposed step size: 0.0000324336 New energy: -10089.7042407990 LBFGS step = 0.000032434 Function value and RMS = -10089.7042407990 0.0000425148 after 6008 LBFGS steps Proposed step size: 0.0000655761 New energy: -10089.7042408362 LBFGS step = 0.000065576 Function value and RMS = -10089.7042408362 0.0000493894 after 6009 LBFGS steps Proposed step size: 0.0000466758 New energy: -10089.7042408669 LBFGS step = 0.000046676 Function value and RMS = -10089.7042408669 0.0000571552 after 6010 LBFGS steps Proposed step size: 0.0000100238 New energy: -10089.7042408492 LBFGS step = 0.000010024 Function value and RMS = -10089.7042408492 0.0000373015 after 6011 LBFGS steps Proposed step size: 0.0000957842 New energy: -10089.7042408492 LBFGS step = 0.000095784 Function value and RMS = -10089.7042408492 0.0000294448 after 6012 LBFGS steps Proposed step size: 0.0000790182 New energy: -10089.7042408390 LBFGS step = 0.000079018 Function value and RMS = -10089.7042408390 0.0000332257 after 6013 LBFGS steps Proposed step size: 0.0001673984 New energy: -10089.7042408399 LBFGS step = 0.000167398 Function value and RMS = -10089.7042408399 0.0000930018 after 6014 LBFGS steps Proposed step size: 0.0001281387 New energy: -10089.7042408697 LBFGS step = 0.000128139 Function value and RMS = -10089.7042408697 0.0000322918 after 6015 LBFGS steps Proposed step size: 0.0000050822 New energy: -10089.7042409005 LBFGS step = 0.000005082 Function value and RMS = -10089.7042409005 0.0000253799 after 6016 LBFGS steps Proposed step size: 0.0000170880 New energy: -10089.7042408921 LBFGS step = 0.000017088 Function value and RMS = -10089.7042408921 0.0000320530 after 6017 LBFGS steps Proposed step size: 0.0000741958 New energy: -10089.7042408651 LBFGS step = 0.000074196 Function value and RMS = -10089.7042408651 0.0000806828 after 6018 LBFGS steps Proposed step size: 0.0000284410 New energy: -10089.7042408660 LBFGS step = 0.000028441 Function value and RMS = -10089.7042408660 0.0000372585 after 6019 LBFGS steps Proposed step size: 0.0000653532 New energy: -10089.7042408595 LBFGS step = 0.000065353 Function value and RMS = -10089.7042408595 0.0000287607 after 6020 LBFGS steps Proposed step size: 0.0000766180 New energy: -10089.7042408874 LBFGS step = 0.000076618 Function value and RMS = -10089.7042408874 0.0000340922 after 6021 LBFGS steps Proposed step size: 0.0001116849 New energy: -10089.7042408343 LBFGS step = 0.000111685 Function value and RMS = -10089.7042408343 0.0000403928 after 6022 LBFGS steps Proposed step size: 0.0002480510 New energy: -10089.7042409070 LBFGS step = 0.000248051 Function value and RMS = -10089.7042409070 0.0001743528 after 6023 LBFGS steps Proposed step size: 0.0000740651 New energy: -10089.7042408185 LBFGS step = 0.000074065 Function value and RMS = -10089.7042408185 0.0000324693 after 6024 LBFGS steps Proposed step size: 0.0000122540 New energy: -10089.7042409312 LBFGS step = 0.000012254 Function value and RMS = -10089.7042409312 0.0000254592 after 6025 LBFGS steps Proposed step size: 0.0000252494 New energy: -10089.7042408837 LBFGS step = 0.000025249 Function value and RMS = -10089.7042408837 0.0000325270 after 6026 LBFGS steps Proposed step size: 0.0000841122 New energy: -10089.7042408995 LBFGS step = 0.000084112 Function value and RMS = -10089.7042408995 0.0000649149 after 6027 LBFGS steps Proposed step size: 0.0000851182 New energy: -10089.7042409210 LBFGS step = 0.000085118 Function value and RMS = -10089.7042409210 0.0000371097 after 6028 LBFGS steps Proposed step size: 0.0000976662 New energy: -10089.7042409508 LBFGS step = 0.000097666 Function value and RMS = -10089.7042409508 0.0000271328 after 6029 LBFGS steps Proposed step size: 0.0000874088 New energy: -10089.7042409517 LBFGS step = 0.000087409 Function value and RMS = -10089.7042409517 0.0000350697 after 6030 LBFGS steps Proposed step size: 0.0001305869 New energy: -10089.7042409321 LBFGS step = 0.000130587 Function value and RMS = -10089.7042409321 0.0000661345 after 6031 LBFGS steps Proposed step size: 0.0000127084 New energy: -10089.7042410243 LBFGS step = 0.000012708 Function value and RMS = -10089.7042410243 0.0000349917 after 6032 LBFGS steps Proposed step size: 0.0000076118 New energy: -10089.7042410038 LBFGS step = 0.000007612 Function value and RMS = -10089.7042410038 0.0000306310 after 6033 LBFGS steps Proposed step size: 0.0000267611 New energy: -10089.7042409573 LBFGS step = 0.000026761 Function value and RMS = -10089.7042409573 0.0000341681 after 6034 LBFGS steps Proposed step size: 0.0001127053 New energy: -10089.7042408586 LBFGS step = 0.000112705 Function value and RMS = -10089.7042408586 0.0000781430 after 6035 LBFGS steps Proposed step size: 0.0000553058 New energy: -10089.7042409079 LBFGS step = 0.000055306 Function value and RMS = -10089.7042409079 0.0000328450 after 6036 LBFGS steps Proposed step size: 0.0000436487 New energy: -10089.7042410113 LBFGS step = 0.000043649 Function value and RMS = -10089.7042410113 0.0000269701 after 6037 LBFGS steps Proposed step size: 0.0000697541 New energy: -10089.7042409386 LBFGS step = 0.000069754 Function value and RMS = -10089.7042409386 0.0000332555 after 6038 LBFGS steps Proposed step size: 0.0000818998 New energy: -10089.7042410029 LBFGS step = 0.000081900 Function value and RMS = -10089.7042410029 0.0000470634 after 6039 LBFGS steps Proposed step size: 0.0001133294 New energy: -10089.7042409685 LBFGS step = 0.000113329 Function value and RMS = -10089.7042409685 0.0000425689 after 6040 LBFGS steps Proposed step size: 0.0000110358 New energy: -10089.7042410243 LBFGS step = 0.000011036 Function value and RMS = -10089.7042410243 0.0000276257 after 6041 LBFGS steps Proposed step size: 0.0000085884 New energy: -10089.7042409936 LBFGS step = 0.000008588 Function value and RMS = -10089.7042409936 0.0000336447 after 6042 LBFGS steps Proposed step size: 0.0000316653 New energy: -10089.7042410169 LBFGS step = 0.000031665 Function value and RMS = -10089.7042410169 0.0000417233 after 6043 LBFGS steps Proposed step size: 0.0000762624 New energy: -10089.7042409619 LBFGS step = 0.000076262 Function value and RMS = -10089.7042409619 0.0000337672 after 6044 LBFGS steps Proposed step size: 0.0001165406 New energy: -10089.7042409694 LBFGS step = 0.000116541 Function value and RMS = -10089.7042409694 0.0000723685 after 6045 LBFGS steps Proposed step size: 0.0000439055 New energy: -10089.7042409973 LBFGS step = 0.000043906 Function value and RMS = -10089.7042409973 0.0000325186 after 6046 LBFGS steps Proposed step size: 0.0000257988 New energy: -10089.7042409135 LBFGS step = 0.000025799 Function value and RMS = -10089.7042409135 0.0000295194 after 6047 LBFGS steps Proposed step size: 0.0000500306 New energy: -10089.7042409489 LBFGS step = 0.000050031 Function value and RMS = -10089.7042409489 0.0000359865 after 6048 LBFGS steps Proposed step size: 0.0000858376 New energy: -10089.7042410364 LBFGS step = 0.000085838 Function value and RMS = -10089.7042410364 0.0000675514 after 6049 LBFGS steps Proposed step size: 0.0000396772 New energy: -10089.7042410206 LBFGS step = 0.000039677 Function value and RMS = -10089.7042410206 0.0000332001 after 6050 LBFGS steps Proposed step size: 0.0000307906 New energy: -10089.7042410560 LBFGS step = 0.000030791 Function value and RMS = -10089.7042410560 0.0000259770 after 6051 LBFGS steps Proposed step size: 0.0000487490 New energy: -10089.7042410178 LBFGS step = 0.000048749 Function value and RMS = -10089.7042410178 0.0000354321 after 6052 LBFGS steps Proposed step size: 0.0000784288 New energy: -10089.7042409768 LBFGS step = 0.000078429 Function value and RMS = -10089.7042409768 0.0000631168 after 6053 LBFGS steps Proposed step size: 0.0000329097 New energy: -10089.7042410420 LBFGS step = 0.000032910 Function value and RMS = -10089.7042410420 0.0000320973 after 6054 LBFGS steps Proposed step size: 0.0000435680 New energy: -10089.7042409806 LBFGS step = 0.000043568 Function value and RMS = -10089.7042409806 0.0000285140 after 6055 LBFGS steps Proposed step size: 0.0000430059 New energy: -10089.7042410811 LBFGS step = 0.000043006 Function value and RMS = -10089.7042410811 0.0000333779 after 6056 LBFGS steps Proposed step size: 0.0000824534 New energy: -10089.7042409955 LBFGS step = 0.000082453 Function value and RMS = -10089.7042409955 0.0000641286 after 6057 LBFGS steps Proposed step size: 0.0000549935 New energy: -10089.7042410169 LBFGS step = 0.000054993 Function value and RMS = -10089.7042410169 0.0000292261 after 6058 LBFGS steps Proposed step size: 0.0000143422 New energy: -10089.7042409796 LBFGS step = 0.000014342 Function value and RMS = -10089.7042409796 0.0000249128 after 6059 LBFGS steps Proposed step size: 0.0000411472 New energy: -10089.7042410979 LBFGS step = 0.000041147 Function value and RMS = -10089.7042410979 0.0000373329 after 6060 LBFGS steps Proposed step size: 0.0000594284 New energy: -10089.7042410299 LBFGS step = 0.000059428 Function value and RMS = -10089.7042410299 0.0000631473 after 6061 LBFGS steps Proposed step size: 0.0000198795 New energy: -10089.7042410420 LBFGS step = 0.000019880 Function value and RMS = -10089.7042410420 0.0000312860 after 6062 LBFGS steps Proposed step size: 0.0000438362 New energy: -10089.7042410141 LBFGS step = 0.000043836 Function value and RMS = -10089.7042410141 0.0000257534 after 6063 LBFGS steps Proposed step size: 0.0000429929 New energy: -10089.7042410420 LBFGS step = 0.000042993 Function value and RMS = -10089.7042410420 0.0000310672 after 6064 LBFGS steps Proposed step size: 0.0000797684 New energy: -10089.7042410634 LBFGS step = 0.000079768 Function value and RMS = -10089.7042410634 0.0000389943 after 6065 LBFGS steps Proposed step size: 0.0001640164 New energy: -10089.7042410066 LBFGS step = 0.000164016 Function value and RMS = -10089.7042410066 0.0001232182 after 6066 LBFGS steps Proposed step size: 0.0000610513 New energy: -10089.7042411258 LBFGS step = 0.000061051 Function value and RMS = -10089.7042411258 0.0000253209 after 6067 LBFGS steps Proposed step size: 0.0000067269 New energy: -10089.7042410644 LBFGS step = 0.000006727 Function value and RMS = -10089.7042410644 0.0000214082 after 6068 LBFGS steps Proposed step size: 0.0000237855 New energy: -10089.7042411063 LBFGS step = 0.000023785 Function value and RMS = -10089.7042411063 0.0000307257 after 6069 LBFGS steps Proposed step size: 0.0000562498 New energy: -10089.7042410756 LBFGS step = 0.000056250 Function value and RMS = -10089.7042410756 0.0000625790 after 6070 LBFGS steps Proposed step size: 0.0000413858 New energy: -10089.7042410150 LBFGS step = 0.000041386 Function value and RMS = -10089.7042410150 0.0000316828 after 6071 LBFGS steps Proposed step size: 0.0000582196 New energy: -10089.7042410932 LBFGS step = 0.000058220 Function value and RMS = -10089.7042410932 0.0000248217 after 6072 LBFGS steps Proposed step size: 0.0000492910 New energy: -10089.7042410839 LBFGS step = 0.000049291 Function value and RMS = -10089.7042410839 0.0000304169 after 6073 LBFGS steps Proposed step size: 0.0000818460 New energy: -10089.7042410560 LBFGS step = 0.000081846 Function value and RMS = -10089.7042410560 0.0000563289 after 6074 LBFGS steps Proposed step size: 0.0000733104 New energy: -10089.7042411268 LBFGS step = 0.000073310 Function value and RMS = -10089.7042411268 0.0000364364 after 6075 LBFGS steps Proposed step size: 0.0000051721 New energy: -10089.7042410718 LBFGS step = 0.000005172 Function value and RMS = -10089.7042410718 0.0000254563 after 6076 LBFGS steps Proposed step size: 0.0000133860 New energy: -10089.7042410690 LBFGS step = 0.000013386 Function value and RMS = -10089.7042410690 0.0000386276 after 6077 LBFGS steps Proposed step size: 0.0000373175 New energy: -10089.7042411091 LBFGS step = 0.000037318 Function value and RMS = -10089.7042411091 0.0000554627 after 6078 LBFGS steps Proposed step size: 0.0000236391 New energy: -10089.7042411836 LBFGS step = 0.000023639 Function value and RMS = -10089.7042411836 0.0000344735 after 6079 LBFGS steps Proposed step size: 0.0000916234 New energy: -10089.7042411380 LBFGS step = 0.000091623 Function value and RMS = -10089.7042411380 0.0000268467 after 6080 LBFGS steps Proposed step size: 0.0000376590 New energy: -10089.7042412097 LBFGS step = 0.000037659 Function value and RMS = -10089.7042412097 0.0000286847 after 6081 LBFGS steps Proposed step size: 0.0001457696 New energy: -10089.7042411501 LBFGS step = 0.000145770 Function value and RMS = -10089.7042411501 0.0001031227 after 6082 LBFGS steps Proposed step size: 0.0000236211 New energy: -10089.7042411473 LBFGS step = 0.000023621 Function value and RMS = -10089.7042411473 0.0000309341 after 6083 LBFGS steps Proposed step size: 0.0000130932 New energy: -10089.7042411435 LBFGS step = 0.000013093 Function value and RMS = -10089.7042411435 0.0000232715 after 6084 LBFGS steps Proposed step size: 0.0000166491 New energy: -10089.7042411538 LBFGS step = 0.000016649 Function value and RMS = -10089.7042411538 0.0000290698 after 6085 LBFGS steps Proposed step size: 0.0000658079 New energy: -10089.7042411128 LBFGS step = 0.000065808 Function value and RMS = -10089.7042411128 0.0000548765 after 6086 LBFGS steps Proposed step size: 0.0000769985 New energy: -10089.7042410923 LBFGS step = 0.000076998 Function value and RMS = -10089.7042410923 0.0000330336 after 6087 LBFGS steps Proposed step size: 0.0000758924 New energy: -10089.7042411556 LBFGS step = 0.000075892 Function value and RMS = -10089.7042411556 0.0000263153 after 6088 LBFGS steps Proposed step size: 0.0000977997 New energy: -10089.7042411715 LBFGS step = 0.000097800 Function value and RMS = -10089.7042411715 0.0000457029 after 6089 LBFGS steps Proposed step size: 0.0000353479 New energy: -10089.7042411268 LBFGS step = 0.000035348 Function value and RMS = -10089.7042411268 0.0000337778 after 6090 LBFGS steps Proposed step size: 0.0000121354 New energy: -10089.7042411659 LBFGS step = 0.000012135 Function value and RMS = -10089.7042411659 0.0000305505 after 6091 LBFGS steps Proposed step size: 0.0000483291 New energy: -10089.7042411175 LBFGS step = 0.000048329 Function value and RMS = -10089.7042411175 0.0000420252 after 6092 LBFGS steps Proposed step size: 0.0000523338 New energy: -10089.7042411799 LBFGS step = 0.000052334 Function value and RMS = -10089.7042411799 0.0000444651 after 6093 LBFGS steps Proposed step size: 0.0000303989 New energy: -10089.7042411976 LBFGS step = 0.000030399 Function value and RMS = -10089.7042411976 0.0000298029 after 6094 LBFGS steps Proposed step size: 0.0000975873 New energy: -10089.7042412302 LBFGS step = 0.000097587 Function value and RMS = -10089.7042412302 0.0000297754 after 6095 LBFGS steps Proposed step size: 0.0000501843 New energy: -10089.7042411901 LBFGS step = 0.000050184 Function value and RMS = -10089.7042411901 0.0000403527 after 6096 LBFGS steps Proposed step size: 0.0000803771 New energy: -10089.7042411445 LBFGS step = 0.000080377 Function value and RMS = -10089.7042411445 0.0000338273 after 6097 LBFGS steps Proposed step size: 0.0000978654 New energy: -10089.7042412031 LBFGS step = 0.000097865 Function value and RMS = -10089.7042412031 0.0000667447 after 6098 LBFGS steps Proposed step size: 0.0000213090 New energy: -10089.7042411854 LBFGS step = 0.000021309 Function value and RMS = -10089.7042411854 0.0000305056 after 6099 LBFGS steps Proposed step size: 0.0000058955 New energy: -10089.7042412087 LBFGS step = 0.000005896 Function value and RMS = -10089.7042412087 0.0000283605 after 6100 LBFGS steps Proposed step size: 0.0000434088 New energy: -10089.7042411938 LBFGS step = 0.000043409 Function value and RMS = -10089.7042411938 0.0000351619 after 6101 LBFGS steps Proposed step size: 0.0001065028 New energy: -10089.7042412702 LBFGS step = 0.000106503 Function value and RMS = -10089.7042412702 0.0000832996 after 6102 LBFGS steps Proposed step size: 0.0000360755 New energy: -10089.7042411845 LBFGS step = 0.000036076 Function value and RMS = -10089.7042411845 0.0000334736 after 6103 LBFGS steps Proposed step size: 0.0000490755 New energy: -10089.7042412134 LBFGS step = 0.000049076 Function value and RMS = -10089.7042412134 0.0000248933 after 6104 LBFGS steps Proposed step size: 0.0000654688 New energy: -10089.7042411966 LBFGS step = 0.000065469 Function value and RMS = -10089.7042411966 0.0000319194 after 6105 LBFGS steps Proposed step size: 0.0000823833 New energy: -10089.7042412041 LBFGS step = 0.000082383 Function value and RMS = -10089.7042412041 0.0000424169 after 6106 LBFGS steps Proposed step size: 0.0001495443 New energy: -10089.7042412227 LBFGS step = 0.000149544 Function value and RMS = -10089.7042412227 0.0000616047 after 6107 LBFGS steps Proposed step size: 0.0000136708 New energy: -10089.7042412590 LBFGS step = 0.000013671 Function value and RMS = -10089.7042412590 0.0000273192 after 6108 LBFGS steps Proposed step size: 0.0000083063 New energy: -10089.7042412339 LBFGS step = 0.000008306 Function value and RMS = -10089.7042412339 0.0000311778 after 6109 LBFGS steps Proposed step size: 0.0000362776 New energy: -10089.7042412208 LBFGS step = 0.000036278 Function value and RMS = -10089.7042412208 0.0000374886 after 6110 LBFGS steps Proposed step size: 0.0001213658 New energy: -10089.7042412311 LBFGS step = 0.000121366 Function value and RMS = -10089.7042412311 0.0001028253 after 6111 LBFGS steps Proposed step size: 0.0000459864 New energy: -10089.7042413242 LBFGS step = 0.000045986 Function value and RMS = -10089.7042413242 0.0000326271 after 6112 LBFGS steps Proposed step size: 0.0000455418 New energy: -10089.7042411631 LBFGS step = 0.000045542 Function value and RMS = -10089.7042411631 0.0000250357 after 6113 LBFGS steps Proposed step size: 0.0000767257 New energy: -10089.7042412823 LBFGS step = 0.000076726 Function value and RMS = -10089.7042412823 0.0000329630 after 6114 LBFGS steps Proposed step size: 0.0000797275 New energy: -10089.7042412795 LBFGS step = 0.000079727 Function value and RMS = -10089.7042412795 0.0000385689 after 6115 LBFGS steps Proposed step size: 0.0001782570 New energy: -10089.7042411733 LBFGS step = 0.000178257 Function value and RMS = -10089.7042411733 0.0001288687 after 6116 LBFGS steps Proposed step size: 0.0000579902 New energy: -10089.7042412292 LBFGS step = 0.000057990 Function value and RMS = -10089.7042412292 0.0000270009 after 6117 LBFGS steps Proposed step size: 0.0000156164 New energy: -10089.7042412525 LBFGS step = 0.000015616 Function value and RMS = -10089.7042412525 0.0000226960 after 6118 LBFGS steps Proposed step size: 0.0000121976 New energy: -10089.7042412646 LBFGS step = 0.000012198 Function value and RMS = -10089.7042412646 0.0000303813 after 6119 LBFGS steps Proposed step size: 0.0000638384 New energy: -10089.7042413233 LBFGS step = 0.000063838 Function value and RMS = -10089.7042413233 0.0000587465 after 6120 LBFGS steps Proposed step size: 0.0000702238 New energy: -10089.7042413270 LBFGS step = 0.000070224 Function value and RMS = -10089.7042413270 0.0000318856 after 6121 LBFGS steps Proposed step size: 0.0000788570 New energy: -10089.7042412460 LBFGS step = 0.000078857 Function value and RMS = -10089.7042412460 0.0000243424 after 6122 LBFGS steps Proposed step size: 0.0000867933 New energy: -10089.7042412786 LBFGS step = 0.000086793 Function value and RMS = -10089.7042412786 0.0000365020 after 6123 LBFGS steps Proposed step size: 0.0000818811 New energy: -10089.7042412413 LBFGS step = 0.000081881 Function value and RMS = -10089.7042412413 0.0000454746 after 6124 LBFGS steps Proposed step size: 0.0000137488 New energy: -10089.7042411994 LBFGS step = 0.000013749 Function value and RMS = -10089.7042411994 0.0000291314 after 6125 LBFGS steps Proposed step size: 0.0000121816 New energy: -10089.7042412944 LBFGS step = 0.000012182 Function value and RMS = -10089.7042412944 0.0000284444 after 6126 LBFGS steps Proposed step size: 0.0000226286 New energy: -10089.7042413456 LBFGS step = 0.000022629 Function value and RMS = -10089.7042413456 0.0000386584 after 6127 LBFGS steps Proposed step size: 0.0000480620 New energy: -10089.7042412311 LBFGS step = 0.000048062 Function value and RMS = -10089.7042412311 0.0000351978 after 6128 LBFGS steps Proposed step size: 0.0001506302 New energy: -10089.7042412870 LBFGS step = 0.000150630 Function value and RMS = -10089.7042412870 0.0000957796 after 6129 LBFGS steps Proposed step size: 0.0000350252 New energy: -10089.7042412730 LBFGS step = 0.000035025 Function value and RMS = -10089.7042412730 0.0000252612 after 6130 LBFGS steps Proposed step size: 0.0000058229 New energy: -10089.7042412655 LBFGS step = 0.000005823 Function value and RMS = -10089.7042412655 0.0000214084 after 6131 LBFGS steps Proposed step size: 0.0000462933 New energy: -10089.7042412758 LBFGS step = 0.000046293 Function value and RMS = -10089.7042412758 0.0000274389 after 6132 LBFGS steps Proposed step size: 0.0000778779 New energy: -10089.7042412795 LBFGS step = 0.000077878 Function value and RMS = -10089.7042412795 0.0000803050 after 6133 LBFGS steps Proposed step size: 0.0000078268 New energy: -10089.7042413652 LBFGS step = 0.000007827 Function value and RMS = -10089.7042413652 0.0000295468 after 6134 LBFGS steps Proposed step size: 0.0000184260 New energy: -10089.7042412823 LBFGS step = 0.000018426 Function value and RMS = -10089.7042412823 0.0000208005 after 6135 LBFGS steps Proposed step size: 0.0000408380 New energy: -10089.7042413047 LBFGS step = 0.000040838 Function value and RMS = -10089.7042413047 0.0000272252 after 6136 LBFGS steps Proposed step size: 0.0000644920 New energy: -10089.7042412786 LBFGS step = 0.000064492 Function value and RMS = -10089.7042412786 0.0000315418 after 6137 LBFGS steps Proposed step size: 0.0001659290 New energy: -10089.7042413903 LBFGS step = 0.000165929 Function value and RMS = -10089.7042413903 0.0001321367 after 6138 LBFGS steps Proposed step size: 0.0000200749 New energy: -10089.7042413447 LBFGS step = 0.000020075 Function value and RMS = -10089.7042413447 0.0000281270 after 6139 LBFGS steps Proposed step size: 0.0000035312 New energy: -10089.7042413456 LBFGS step = 0.000003531 Function value and RMS = -10089.7042413456 0.0000204423 after 6140 LBFGS steps Proposed step size: 0.0000416442 New energy: -10089.7042412730 LBFGS step = 0.000041644 Function value and RMS = -10089.7042412730 0.0000268643 after 6141 LBFGS steps Proposed step size: 0.0000652270 New energy: -10089.7042413354 LBFGS step = 0.000065227 Function value and RMS = -10089.7042413354 0.0000366103 after 6142 LBFGS steps Proposed step size: 0.0001484938 New energy: -10089.7042413298 LBFGS step = 0.000148494 Function value and RMS = -10089.7042413298 0.0000568519 after 6143 LBFGS steps Proposed step size: 0.0000063067 New energy: -10089.7042413233 LBFGS step = 0.000006307 Function value and RMS = -10089.7042413233 0.0000244852 after 6144 LBFGS steps Proposed step size: 0.0000130686 New energy: -10089.7042413419 LBFGS step = 0.000013069 Function value and RMS = -10089.7042413419 0.0000273292 after 6145 LBFGS steps Proposed step size: 0.0000333970 New energy: -10089.7042413456 LBFGS step = 0.000033397 Function value and RMS = -10089.7042413456 0.0000324183 after 6146 LBFGS steps Proposed step size: 0.0001121821 New energy: -10089.7042413363 LBFGS step = 0.000112182 Function value and RMS = -10089.7042413363 0.0001004522 after 6147 LBFGS steps Proposed step size: 0.0000088709 New energy: -10089.7042413689 LBFGS step = 0.000008871 Function value and RMS = -10089.7042413689 0.0000290032 after 6148 LBFGS steps Proposed step size: 0.0000171399 New energy: -10089.7042413987 LBFGS step = 0.000017140 Function value and RMS = -10089.7042413987 0.0000208562 after 6149 LBFGS steps Proposed step size: 0.0000463177 New energy: -10089.7042413354 LBFGS step = 0.000046318 Function value and RMS = -10089.7042413354 0.0000273167 after 6150 LBFGS steps Proposed step size: 0.0000625853 New energy: -10089.7042414211 LBFGS step = 0.000062585 Function value and RMS = -10089.7042414211 0.0000346379 after 6151 LBFGS steps Proposed step size: 0.0001472990 New energy: -10089.7042413875 LBFGS step = 0.000147299 Function value and RMS = -10089.7042413875 0.0000835344 after 6152 LBFGS steps Proposed step size: 0.0000060579 New energy: -10089.7042413494 LBFGS step = 0.000006058 Function value and RMS = -10089.7042413494 0.0000260770 after 6153 LBFGS steps Proposed step size: 0.0000056919 New energy: -10089.7042413959 LBFGS step = 0.000005692 Function value and RMS = -10089.7042413959 0.0000237827 after 6154 LBFGS steps Proposed step size: 0.0000221451 New energy: -10089.7042413792 LBFGS step = 0.000022145 Function value and RMS = -10089.7042413792 0.0000301196 after 6155 LBFGS steps Proposed step size: 0.0000689282 New energy: -10089.7042413512 LBFGS step = 0.000068928 Function value and RMS = -10089.7042413512 0.0000495931 after 6156 LBFGS steps Proposed step size: 0.0001036874 New energy: -10089.7042413885 LBFGS step = 0.000103687 Function value and RMS = -10089.7042413885 0.0000365958 after 6157 LBFGS steps Proposed step size: 0.0000423375 New energy: -10089.7042414444 LBFGS step = 0.000042338 Function value and RMS = -10089.7042414444 0.0000245954 after 6158 LBFGS steps Proposed step size: 0.0000743821 New energy: -10089.7042413671 LBFGS step = 0.000074382 Function value and RMS = -10089.7042413671 0.0000353494 after 6159 LBFGS steps Proposed step size: 0.0000456712 New energy: -10089.7042413382 LBFGS step = 0.000045671 Function value and RMS = -10089.7042413382 0.0000420950 after 6160 LBFGS steps Proposed step size: 0.0000308957 New energy: -10089.7042413754 LBFGS step = 0.000030896 Function value and RMS = -10089.7042413754 0.0000345885 after 6161 LBFGS steps Proposed step size: 0.0000989065 New energy: -10089.7042413736 LBFGS step = 0.000098906 Function value and RMS = -10089.7042413736 0.0000568816 after 6162 LBFGS steps Proposed step size: 0.0000465133 New energy: -10089.7042413829 LBFGS step = 0.000046513 Function value and RMS = -10089.7042413829 0.0000446979 after 6163 LBFGS steps Proposed step size: 0.0000102998 New energy: -10089.7042413959 LBFGS step = 0.000010300 Function value and RMS = -10089.7042413959 0.0000263863 after 6164 LBFGS steps Proposed step size: 0.0000204637 New energy: -10089.7042414267 LBFGS step = 0.000020464 Function value and RMS = -10089.7042414267 0.0000209329 after 6165 LBFGS steps Proposed step size: 0.0000486298 New energy: -10089.7042413959 LBFGS step = 0.000048630 Function value and RMS = -10089.7042413959 0.0000278600 after 6166 LBFGS steps Proposed step size: 0.0000906128 New energy: -10089.7042414825 LBFGS step = 0.000090613 Function value and RMS = -10089.7042414825 0.0000706010 after 6167 LBFGS steps Proposed step size: 0.0000516138 New energy: -10089.7042413959 LBFGS step = 0.000051614 Function value and RMS = -10089.7042413959 0.0000279235 after 6168 LBFGS steps Proposed step size: 0.0000290032 New energy: -10089.7042414555 LBFGS step = 0.000029003 Function value and RMS = -10089.7042414555 0.0000219533 after 6169 LBFGS steps Proposed step size: 0.0000377710 New energy: -10089.7042414704 LBFGS step = 0.000037771 Function value and RMS = -10089.7042414704 0.0000285810 after 6170 LBFGS steps Proposed step size: 0.0000615346 New energy: -10089.7042413885 LBFGS step = 0.000061535 Function value and RMS = -10089.7042413885 0.0000437889 after 6171 LBFGS steps Proposed step size: 0.0000730837 New energy: -10089.7042414565 LBFGS step = 0.000073084 Function value and RMS = -10089.7042414565 0.0000306409 after 6172 LBFGS steps Proposed step size: 0.0000113111 New energy: -10089.7042413773 LBFGS step = 0.000011311 Function value and RMS = -10089.7042413773 0.0000215106 after 6173 LBFGS steps Proposed step size: 0.0000279906 New energy: -10089.7042414146 LBFGS step = 0.000027991 Function value and RMS = -10089.7042414146 0.0000317500 after 6174 LBFGS steps Proposed step size: 0.0000329348 New energy: -10089.7042414825 LBFGS step = 0.000032935 Function value and RMS = -10089.7042414825 0.0000402436 after 6175 LBFGS steps Proposed step size: 0.0000417472 New energy: -10089.7042414164 LBFGS step = 0.000041747 Function value and RMS = -10089.7042414164 0.0000322423 after 6176 LBFGS steps Proposed step size: 0.0001349728 New energy: -10089.7042414797 LBFGS step = 0.000134973 Function value and RMS = -10089.7042414797 0.0000526763 after 6177 LBFGS steps Proposed step size: 0.0000422582 New energy: -10089.7042415021 LBFGS step = 0.000042258 Function value and RMS = -10089.7042415021 0.0000364211 after 6178 LBFGS steps Proposed step size: 0.0000099206 New energy: -10089.7042414686 LBFGS step = 0.000009921 Function value and RMS = -10089.7042414686 0.0000261384 after 6179 LBFGS steps Proposed step size: 0.0000191689 New energy: -10089.7042414648 LBFGS step = 0.000019169 Function value and RMS = -10089.7042414648 0.0000241355 after 6180 LBFGS steps Proposed step size: 0.0000589937 New energy: -10089.7042414900 LBFGS step = 0.000058994 Function value and RMS = -10089.7042414900 0.0000395033 after 6181 LBFGS steps Proposed step size: 0.0000672543 New energy: -10089.7042414276 LBFGS step = 0.000067254 Function value and RMS = -10089.7042414276 0.0000309268 after 6182 LBFGS steps Proposed step size: 0.0001312230 New energy: -10089.7042414872 LBFGS step = 0.000131223 Function value and RMS = -10089.7042414872 0.0000481328 after 6183 LBFGS steps Proposed step size: 0.0000670724 New energy: -10089.7042414751 LBFGS step = 0.000067072 Function value and RMS = -10089.7042414751 0.0000311845 after 6184 LBFGS steps Proposed step size: 0.0000143253 New energy: -10089.7042414090 LBFGS step = 0.000014325 Function value and RMS = -10089.7042414090 0.0000251290 after 6185 LBFGS steps Proposed step size: 0.0000264751 New energy: -10089.7042414770 LBFGS step = 0.000026475 Function value and RMS = -10089.7042414770 0.0000435156 after 6186 LBFGS steps Proposed step size: 0.0000779749 New energy: -10089.7042414527 LBFGS step = 0.000077975 Function value and RMS = -10089.7042414527 0.0000397832 after 6187 LBFGS steps Proposed step size: 0.0000380333 New energy: -10089.7042414108 LBFGS step = 0.000038033 Function value and RMS = -10089.7042414108 0.0000275770 after 6188 LBFGS steps Proposed step size: 0.0001223705 New energy: -10089.7042415170 LBFGS step = 0.000122370 Function value and RMS = -10089.7042415170 0.0000251511 after 6189 LBFGS steps Proposed step size: 0.0000701181 New energy: -10089.7042414378 LBFGS step = 0.000070118 Function value and RMS = -10089.7042414378 0.0000454114 after 6190 LBFGS steps Proposed step size: 0.0000255786 New energy: -10089.7042414974 LBFGS step = 0.000025579 Function value and RMS = -10089.7042414974 0.0000323650 after 6191 LBFGS steps Proposed step size: 0.0000534860 New energy: -10089.7042414695 LBFGS step = 0.000053486 Function value and RMS = -10089.7042414695 0.0000284931 after 6192 LBFGS steps Proposed step size: 0.0000376154 New energy: -10089.7042415189 LBFGS step = 0.000037615 Function value and RMS = -10089.7042415189 0.0000445425 after 6193 LBFGS steps Proposed step size: 0.0000150252 New energy: -10089.7042414797 LBFGS step = 0.000015025 Function value and RMS = -10089.7042414797 0.0000317681 after 6194 LBFGS steps Proposed step size: 0.0000767798 New energy: -10089.7042414723 LBFGS step = 0.000076780 Function value and RMS = -10089.7042414723 0.0000258481 after 6195 LBFGS steps Proposed step size: 0.0000485068 New energy: -10089.7042415235 LBFGS step = 0.000048507 Function value and RMS = -10089.7042415235 0.0000338371 after 6196 LBFGS steps Proposed step size: 0.0001120213 New energy: -10089.7042414751 LBFGS step = 0.000112021 Function value and RMS = -10089.7042414751 0.0000290125 after 6197 LBFGS steps Proposed step size: 0.0000816192 New energy: -10089.7042415701 LBFGS step = 0.000081619 Function value and RMS = -10089.7042415701 0.0000772918 after 6198 LBFGS steps Proposed step size: 0.0000208073 New energy: -10089.7042415151 LBFGS step = 0.000020807 Function value and RMS = -10089.7042415151 0.0000327088 after 6199 LBFGS steps Proposed step size: 0.0000177163 New energy: -10089.7042414676 LBFGS step = 0.000017716 Function value and RMS = -10089.7042414676 0.0000231167 after 6200 LBFGS steps Proposed step size: 0.0000390801 New energy: -10089.7042414946 LBFGS step = 0.000039080 Function value and RMS = -10089.7042414946 0.0000277749 after 6201 LBFGS steps Proposed step size: 0.0001004312 New energy: -10089.7042415086 LBFGS step = 0.000100431 Function value and RMS = -10089.7042415086 0.0000489974 after 6202 LBFGS steps Proposed step size: 0.0001262803 New energy: -10089.7042415217 LBFGS step = 0.000126280 Function value and RMS = -10089.7042415217 0.0000371649 after 6203 LBFGS steps Proposed step size: 0.0000284319 New energy: -10089.7042414583 LBFGS step = 0.000028432 Function value and RMS = -10089.7042414583 0.0000236699 after 6204 LBFGS steps Proposed step size: 0.0000500665 New energy: -10089.7042415598 LBFGS step = 0.000050066 Function value and RMS = -10089.7042415598 0.0000308331 after 6205 LBFGS steps Proposed step size: 0.0000502818 New energy: -10089.7042414919 LBFGS step = 0.000050282 Function value and RMS = -10089.7042414919 0.0000485330 after 6206 LBFGS steps Proposed step size: 0.0000473756 New energy: -10089.7042415803 LBFGS step = 0.000047376 Function value and RMS = -10089.7042415803 0.0000352622 after 6207 LBFGS steps Proposed step size: 0.0001215783 New energy: -10089.7042415952 LBFGS step = 0.000121578 Function value and RMS = -10089.7042415952 0.0000354226 after 6208 LBFGS steps Proposed step size: 0.0000676923 New energy: -10089.7042415636 LBFGS step = 0.000067692 Function value and RMS = -10089.7042415636 0.0000502404 after 6209 LBFGS steps Proposed step size: 0.0000126324 New energy: -10089.7042415375 LBFGS step = 0.000012632 Function value and RMS = -10089.7042415375 0.0000329008 after 6210 LBFGS steps Proposed step size: 0.0000570856 New energy: -10089.7042415813 LBFGS step = 0.000057086 Function value and RMS = -10089.7042415813 0.0000274358 after 6211 LBFGS steps Proposed step size: 0.0000497094 New energy: -10089.7042415459 LBFGS step = 0.000049709 Function value and RMS = -10089.7042415459 0.0000322049 after 6212 LBFGS steps Proposed step size: 0.0001437152 New energy: -10089.7042415915 LBFGS step = 0.000143715 Function value and RMS = -10089.7042415915 0.0000681849 after 6213 LBFGS steps Proposed step size: 0.0000242721 New energy: -10089.7042415952 LBFGS step = 0.000024272 Function value and RMS = -10089.7042415952 0.0000260915 after 6214 LBFGS steps Proposed step size: 0.0000075483 New energy: -10089.7042416073 LBFGS step = 0.000007548 Function value and RMS = -10089.7042416073 0.0000256667 after 6215 LBFGS steps Proposed step size: 0.0000402827 New energy: -10089.7042415263 LBFGS step = 0.000040283 Function value and RMS = -10089.7042415263 0.0000309952 after 6216 LBFGS steps Proposed step size: 0.0001054546 New energy: -10089.7042415868 LBFGS step = 0.000105455 Function value and RMS = -10089.7042415868 0.0000837772 after 6217 LBFGS steps Proposed step size: 0.0000229574 New energy: -10089.7042416167 LBFGS step = 0.000022957 Function value and RMS = -10089.7042416167 0.0000316579 after 6218 LBFGS steps Proposed step size: 0.0000327551 New energy: -10089.7042415803 LBFGS step = 0.000032755 Function value and RMS = -10089.7042415803 0.0000222431 after 6219 LBFGS steps Proposed step size: 0.0000538194 New energy: -10089.7042415766 LBFGS step = 0.000053819 Function value and RMS = -10089.7042415766 0.0000284086 after 6220 LBFGS steps Proposed step size: 0.0000679664 New energy: -10089.7042415524 LBFGS step = 0.000067966 Function value and RMS = -10089.7042415524 0.0000329650 after 6221 LBFGS steps Proposed step size: 0.0001861761 New energy: -10089.7042415896 LBFGS step = 0.000186176 Function value and RMS = -10089.7042415896 0.0001195124 after 6222 LBFGS steps Proposed step size: 0.0000561043 New energy: -10089.7042416567 LBFGS step = 0.000056104 Function value and RMS = -10089.7042416567 0.0000240948 after 6223 LBFGS steps Proposed step size: 0.0000087437 New energy: -10089.7042415580 LBFGS step = 0.000008744 Function value and RMS = -10089.7042415580 0.0000202417 after 6224 LBFGS steps Proposed step size: 0.0000212445 New energy: -10089.7042415645 LBFGS step = 0.000021244 Function value and RMS = -10089.7042415645 0.0000267656 after 6225 LBFGS steps Proposed step size: 0.0000573984 New energy: -10089.7042415636 LBFGS step = 0.000057398 Function value and RMS = -10089.7042415636 0.0000493359 after 6226 LBFGS steps Proposed step size: 0.0000815438 New energy: -10089.7042416381 LBFGS step = 0.000081544 Function value and RMS = -10089.7042416381 0.0000298712 after 6227 LBFGS steps Proposed step size: 0.0000594668 New energy: -10089.7042415552 LBFGS step = 0.000059467 Function value and RMS = -10089.7042415552 0.0000227058 after 6228 LBFGS steps Proposed step size: 0.0000848914 New energy: -10089.7042415738 LBFGS step = 0.000084891 Function value and RMS = -10089.7042415738 0.0000410742 after 6229 LBFGS steps Proposed step size: 0.0000465393 New energy: -10089.7042415934 LBFGS step = 0.000046539 Function value and RMS = -10089.7042415934 0.0000351924 after 6230 LBFGS steps Proposed step size: 0.0000126322 New energy: -10089.7042415487 LBFGS step = 0.000012632 Function value and RMS = -10089.7042415487 0.0000285155 after 6231 LBFGS steps Proposed step size: 0.0000400186 New energy: -10089.7042416297 LBFGS step = 0.000040019 Function value and RMS = -10089.7042416297 0.0000487137 after 6232 LBFGS steps Proposed step size: 0.0000432269 New energy: -10089.7042416055 LBFGS step = 0.000043227 Function value and RMS = -10089.7042416055 0.0000373228 after 6233 LBFGS steps Proposed step size: 0.0000085446 New energy: -10089.7042416576 LBFGS step = 0.000008545 Function value and RMS = -10089.7042416576 0.0000253753 after 6234 LBFGS steps Proposed step size: 0.0000674989 New energy: -10089.7042415617 LBFGS step = 0.000067499 Function value and RMS = -10089.7042415617 0.0000222494 after 6235 LBFGS steps Proposed step size: 0.0000458613 New energy: -10089.7042416651 LBFGS step = 0.000045861 Function value and RMS = -10089.7042416651 0.0000305143 after 6236 LBFGS steps Proposed step size: 0.0001022798 New energy: -10089.7042416418 LBFGS step = 0.000102280 Function value and RMS = -10089.7042416418 0.0000286212 after 6237 LBFGS steps Proposed step size: 0.0000435636 New energy: -10089.7042415775 LBFGS step = 0.000043564 Function value and RMS = -10089.7042415775 0.0000381168 after 6238 LBFGS steps Proposed step size: 0.0000130051 New energy: -10089.7042415952 LBFGS step = 0.000013005 Function value and RMS = -10089.7042415952 0.0000250908 after 6239 LBFGS steps Proposed step size: 0.0000070206 New energy: -10089.7042416353 LBFGS step = 0.000007021 Function value and RMS = -10089.7042416353 0.0000223575 after 6240 LBFGS steps Proposed step size: 0.0000311288 New energy: -10089.7042416595 LBFGS step = 0.000031129 Function value and RMS = -10089.7042416595 0.0000291321 after 6241 LBFGS steps Proposed step size: 0.0000786485 New energy: -10089.7042416651 LBFGS step = 0.000078648 Function value and RMS = -10089.7042416651 0.0000357973 after 6242 LBFGS steps Proposed step size: 0.0000414792 New energy: -10089.7042416865 LBFGS step = 0.000041479 Function value and RMS = -10089.7042416865 0.0000259291 after 6243 LBFGS steps Proposed step size: 0.0000501214 New energy: -10089.7042416222 LBFGS step = 0.000050121 Function value and RMS = -10089.7042416222 0.0000260588 after 6244 LBFGS steps Proposed step size: 0.0000466394 New energy: -10089.7042416278 LBFGS step = 0.000046639 Function value and RMS = -10089.7042416278 0.0000340243 after 6245 LBFGS steps Proposed step size: 0.0000434684 New energy: -10089.7042416325 LBFGS step = 0.000043468 Function value and RMS = -10089.7042416325 0.0000268198 after 6246 LBFGS steps Proposed step size: 0.0000441639 New energy: -10089.7042415561 LBFGS step = 0.000044164 Function value and RMS = -10089.7042415561 0.0000316586 after 6247 LBFGS steps Proposed step size: 0.0000299727 New energy: -10089.7042416446 LBFGS step = 0.000029973 Function value and RMS = -10089.7042416446 0.0000273589 after 6248 LBFGS steps Proposed step size: 0.0000296650 New energy: -10089.7042416045 LBFGS step = 0.000029665 Function value and RMS = -10089.7042416045 0.0000258185 after 6249 LBFGS steps Proposed step size: 0.0000822718 New energy: -10089.7042415701 LBFGS step = 0.000082272 Function value and RMS = -10089.7042415701 0.0000490372 after 6250 LBFGS steps Proposed step size: 0.0000252441 New energy: -10089.7042416148 LBFGS step = 0.000025244 Function value and RMS = -10089.7042416148 0.0000234413 after 6251 LBFGS steps Proposed step size: 0.0000188331 New energy: -10089.7042416818 LBFGS step = 0.000018833 Function value and RMS = -10089.7042416818 0.0000229512 after 6252 LBFGS steps Proposed step size: 0.0000462378 New energy: -10089.7042417033 LBFGS step = 0.000046238 Function value and RMS = -10089.7042417033 0.0000290015 after 6253 LBFGS steps Proposed step size: 0.0000755650 New energy: -10089.7042417210 LBFGS step = 0.000075565 Function value and RMS = -10089.7042417210 0.0000729948 after 6254 LBFGS steps Proposed step size: 0.0000062173 New energy: -10089.7042416744 LBFGS step = 0.000006217 Function value and RMS = -10089.7042416744 0.0000251511 after 6255 LBFGS steps Proposed step size: 0.0000062023 New energy: -10089.7042417312 LBFGS step = 0.000006202 Function value and RMS = -10089.7042417312 0.0000183187 after 6256 LBFGS steps Proposed step size: 0.0000261593 New energy: -10089.7042416986 LBFGS step = 0.000026159 Function value and RMS = -10089.7042416986 0.0000244268 after 6257 LBFGS steps Proposed step size: 0.0000477222 New energy: -10089.7042417461 LBFGS step = 0.000047722 Function value and RMS = -10089.7042417461 0.0000267750 after 6258 LBFGS steps Proposed step size: 0.0001197005 New energy: -10089.7042416772 LBFGS step = 0.000119701 Function value and RMS = -10089.7042416772 0.0001045052 after 6259 LBFGS steps Proposed step size: 0.0000119815 New energy: -10089.7042417191 LBFGS step = 0.000011982 Function value and RMS = -10089.7042417191 0.0000226539 after 6260 LBFGS steps Proposed step size: 0.0000046559 New energy: -10089.7042416548 LBFGS step = 0.000004656 Function value and RMS = -10089.7042416548 0.0000163791 after 6261 LBFGS steps Proposed step size: 0.0000335438 New energy: -10089.7042417852 LBFGS step = 0.000033544 Function value and RMS = -10089.7042417852 0.0000226325 after 6262 LBFGS steps Proposed step size: 0.0000432391 New energy: -10089.7042417079 LBFGS step = 0.000043239 Function value and RMS = -10089.7042417079 0.0000279211 after 6263 LBFGS steps Proposed step size: 0.0001160644 New energy: -10089.7042415934 LBFGS step = 0.000116064 Function value and RMS = -10089.7042415934 0.0000629538 after 6264 LBFGS steps Proposed step size: 0.0000119971 New energy: -10089.7042416846 LBFGS step = 0.000011997 Function value and RMS = -10089.7042416846 0.0000192229 after 6265 LBFGS steps Proposed step size: 0.0000017224 New energy: -10089.7042416707 LBFGS step = 0.000001722 Function value and RMS = -10089.7042416707 0.0000189314 after 6266 LBFGS steps Proposed step size: 0.0000217713 New energy: -10089.7042417023 LBFGS step = 0.000021771 Function value and RMS = -10089.7042417023 0.0000239433 after 6267 LBFGS steps Proposed step size: 0.0000602665 New energy: -10089.7042417135 LBFGS step = 0.000060266 Function value and RMS = -10089.7042417135 0.0000664723 after 6268 LBFGS steps Proposed step size: 0.0000224215 New energy: -10089.7042417284 LBFGS step = 0.000022421 Function value and RMS = -10089.7042417284 0.0000245779 after 6269 LBFGS steps Proposed step size: 0.0000274630 New energy: -10089.7042416753 LBFGS step = 0.000027463 Function value and RMS = -10089.7042416753 0.0000175990 after 6270 LBFGS steps Proposed step size: 0.0000425627 New energy: -10089.7042417489 LBFGS step = 0.000042563 Function value and RMS = -10089.7042417489 0.0000234392 after 6271 LBFGS steps Proposed step size: 0.0000530216 New energy: -10089.7042417070 LBFGS step = 0.000053022 Function value and RMS = -10089.7042417070 0.0000264827 after 6272 LBFGS steps Proposed step size: 0.0001292857 New energy: -10089.7042417368 LBFGS step = 0.000129286 Function value and RMS = -10089.7042417368 0.0001083685 after 6273 LBFGS steps Proposed step size: 0.0000298110 New energy: -10089.7042416884 LBFGS step = 0.000029811 Function value and RMS = -10089.7042416884 0.0000216972 after 6274 LBFGS steps Proposed step size: 0.0000067080 New energy: -10089.7042417126 LBFGS step = 0.000006708 Function value and RMS = -10089.7042417126 0.0000167322 after 6275 LBFGS steps Proposed step size: 0.0000161059 New energy: -10089.7042417796 LBFGS step = 0.000016106 Function value and RMS = -10089.7042417796 0.0000219265 after 6276 LBFGS steps Proposed step size: 0.0000431924 New energy: -10089.7042417638 LBFGS step = 0.000043192 Function value and RMS = -10089.7042417638 0.0000301955 after 6277 LBFGS steps Proposed step size: 0.0000980661 New energy: -10089.7042417768 LBFGS step = 0.000098066 Function value and RMS = -10089.7042417768 0.0000433388 after 6278 LBFGS steps Proposed step size: 0.0000091220 New energy: -10089.7042417331 LBFGS step = 0.000009122 Function value and RMS = -10089.7042417331 0.0000178990 after 6279 LBFGS steps Proposed step size: 0.0000136387 New energy: -10089.7042417098 LBFGS step = 0.000013639 Function value and RMS = -10089.7042417098 0.0000202065 after 6280 LBFGS steps Proposed step size: 0.0000272505 New energy: -10089.7042417442 LBFGS step = 0.000027251 Function value and RMS = -10089.7042417442 0.0000252831 after 6281 LBFGS steps Proposed step size: 0.0000676516 New energy: -10089.7042417265 LBFGS step = 0.000067652 Function value and RMS = -10089.7042417265 0.0000687263 after 6282 LBFGS steps Proposed step size: 0.0000152303 New energy: -10089.7042417256 LBFGS step = 0.000015230 Function value and RMS = -10089.7042417256 0.0000234222 after 6283 LBFGS steps Proposed step size: 0.0000107847 New energy: -10089.7042417359 LBFGS step = 0.000010785 Function value and RMS = -10089.7042417359 0.0000175922 after 6284 LBFGS steps Proposed step size: 0.0000272156 New energy: -10089.7042417834 LBFGS step = 0.000027216 Function value and RMS = -10089.7042417834 0.0000229988 after 6285 LBFGS steps Proposed step size: 0.0000455623 New energy: -10089.7042417284 LBFGS step = 0.000045562 Function value and RMS = -10089.7042417284 0.0000270621 after 6286 LBFGS steps Proposed step size: 0.0001077337 New energy: -10089.7042417154 LBFGS step = 0.000107734 Function value and RMS = -10089.7042417154 0.0000846008 after 6287 LBFGS steps Proposed step size: 0.0000091257 New energy: -10089.7042417284 LBFGS step = 0.000009126 Function value and RMS = -10089.7042417284 0.0000208622 after 6288 LBFGS steps Proposed step size: 0.0000025894 New energy: -10089.7042417182 LBFGS step = 0.000002589 Function value and RMS = -10089.7042417182 0.0000168920 after 6289 LBFGS steps Proposed step size: 0.0000252915 New energy: -10089.7042417387 LBFGS step = 0.000025291 Function value and RMS = -10089.7042417387 0.0000235268 after 6290 LBFGS steps Proposed step size: 0.0000455392 New energy: -10089.7042417666 LBFGS step = 0.000045539 Function value and RMS = -10089.7042417666 0.0000340942 after 6291 LBFGS steps Proposed step size: 0.0000782217 New energy: -10089.7042417275 LBFGS step = 0.000078222 Function value and RMS = -10089.7042417275 0.0000301931 after 6292 LBFGS steps Proposed step size: 0.0000271627 New energy: -10089.7042417917 LBFGS step = 0.000027163 Function value and RMS = -10089.7042417917 0.0000197347 after 6293 LBFGS steps Proposed step size: 0.0000406669 New energy: -10089.7042417647 LBFGS step = 0.000040667 Function value and RMS = -10089.7042417647 0.0000271187 after 6294 LBFGS steps Proposed step size: 0.0000308270 New energy: -10089.7042418057 LBFGS step = 0.000030827 Function value and RMS = -10089.7042418057 0.0000342566 after 6295 LBFGS steps Proposed step size: 0.0000360877 New energy: -10089.7042417955 LBFGS step = 0.000036088 Function value and RMS = -10089.7042417955 0.0000259550 after 6296 LBFGS steps Proposed step size: 0.0000744887 New energy: -10089.7042417647 LBFGS step = 0.000074489 Function value and RMS = -10089.7042417647 0.0000397305 after 6297 LBFGS steps Proposed step size: 0.0000427871 New energy: -10089.7042417927 LBFGS step = 0.000042787 Function value and RMS = -10089.7042417927 0.0000331668 after 6298 LBFGS steps Proposed step size: 0.0000015079 New energy: -10089.7042417787 LBFGS step = 0.000001508 Function value and RMS = -10089.7042417787 0.0000250775 after 6299 LBFGS steps Proposed step size: 0.0000380081 New energy: -10089.7042418066 LBFGS step = 0.000038008 Function value and RMS = -10089.7042418066 0.0000257676 after 6300 LBFGS steps Proposed step size: 0.0000557978 New energy: -10089.7042417563 LBFGS step = 0.000055798 Function value and RMS = -10089.7042417563 0.0000477387 after 6301 LBFGS steps Proposed step size: 0.0000167801 New energy: -10089.7042417880 LBFGS step = 0.000016780 Function value and RMS = -10089.7042417880 0.0000278763 after 6302 LBFGS steps Proposed step size: 0.0000534817 New energy: -10089.7042418085 LBFGS step = 0.000053482 Function value and RMS = -10089.7042418085 0.0000217300 after 6303 LBFGS steps Proposed step size: 0.0000389220 New energy: -10089.7042417647 LBFGS step = 0.000038922 Function value and RMS = -10089.7042417647 0.0000245107 after 6304 LBFGS steps Proposed step size: 0.0000720275 New energy: -10089.7042417228 LBFGS step = 0.000072028 Function value and RMS = -10089.7042417228 0.0000323023 after 6305 LBFGS steps Proposed step size: 0.0001365730 New energy: -10089.7042418085 LBFGS step = 0.000136573 Function value and RMS = -10089.7042418085 0.0000970203 after 6306 LBFGS steps Proposed step size: 0.0000574771 New energy: -10089.7042418253 LBFGS step = 0.000057477 Function value and RMS = -10089.7042418253 0.0000189105 after 6307 LBFGS steps Proposed step size: 0.0000062814 New energy: -10089.7042417899 LBFGS step = 0.000006281 Function value and RMS = -10089.7042417899 0.0000166035 after 6308 LBFGS steps Proposed step size: 0.0000147765 New energy: -10089.7042417461 LBFGS step = 0.000014776 Function value and RMS = -10089.7042417461 0.0000219760 after 6309 LBFGS steps Proposed step size: 0.0000486932 New energy: -10089.7042417200 LBFGS step = 0.000048693 Function value and RMS = -10089.7042417200 0.0000511258 after 6310 LBFGS steps Proposed step size: 0.0000407798 New energy: -10089.7042418141 LBFGS step = 0.000040780 Function value and RMS = -10089.7042418141 0.0000236500 after 6311 LBFGS steps Proposed step size: 0.0000449239 New energy: -10089.7042417647 LBFGS step = 0.000044924 Function value and RMS = -10089.7042417647 0.0000174302 after 6312 LBFGS steps Proposed step size: 0.0000435207 New energy: -10089.7042418225 LBFGS step = 0.000043521 Function value and RMS = -10089.7042418225 0.0000212625 after 6313 LBFGS steps Proposed step size: 0.0000594463 New energy: -10089.7042417601 LBFGS step = 0.000059446 Function value and RMS = -10089.7042417601 0.0000399217 after 6314 LBFGS steps Proposed step size: 0.0000399544 New energy: -10089.7042418225 LBFGS step = 0.000039954 Function value and RMS = -10089.7042418225 0.0000241184 after 6315 LBFGS steps Proposed step size: 0.0000083309 New energy: -10089.7042417042 LBFGS step = 0.000008331 Function value and RMS = -10089.7042417042 0.0000191629 after 6316 LBFGS steps Proposed step size: 0.0000101514 New energy: -10089.7042417899 LBFGS step = 0.000010151 Function value and RMS = -10089.7042417899 0.0000309357 after 6317 LBFGS steps Proposed step size: 0.0000220104 New energy: -10089.7042417508 LBFGS step = 0.000022010 Function value and RMS = -10089.7042417508 0.0000254589 after 6318 LBFGS steps Proposed step size: 0.0000349177 New energy: -10089.7042418011 LBFGS step = 0.000034918 Function value and RMS = -10089.7042418011 0.0000232158 after 6319 LBFGS steps Proposed step size: 0.0000780198 New energy: -10089.7042417834 LBFGS step = 0.000078020 Function value and RMS = -10089.7042417834 0.0000369813 after 6320 LBFGS steps Proposed step size: 0.0000736228 New energy: -10089.7042417796 LBFGS step = 0.000073623 Function value and RMS = -10089.7042417796 0.0000310513 after 6321 LBFGS steps Proposed step size: 0.0000022030 New energy: -10089.7042418821 LBFGS step = 0.000002203 Function value and RMS = -10089.7042418821 0.0000211891 after 6322 LBFGS steps Proposed step size: 0.0000201561 New energy: -10089.7042418085 LBFGS step = 0.000020156 Function value and RMS = -10089.7042418085 0.0000218568 after 6323 LBFGS steps Proposed step size: 0.0000337787 New energy: -10089.7042417927 LBFGS step = 0.000033779 Function value and RMS = -10089.7042417927 0.0000300725 after 6324 LBFGS steps Proposed step size: 0.0000635642 New energy: -10089.7042418718 LBFGS step = 0.000063564 Function value and RMS = -10089.7042418718 0.0000235287 after 6325 LBFGS steps Proposed step size: 0.0000682269 New energy: -10089.7042418122 LBFGS step = 0.000068227 Function value and RMS = -10089.7042418122 0.0000352789 after 6326 LBFGS steps Proposed step size: 0.0000575850 New energy: -10089.7042418635 LBFGS step = 0.000057585 Function value and RMS = -10089.7042418635 0.0000225969 after 6327 LBFGS steps Proposed step size: 0.0000122618 New energy: -10089.7042418607 LBFGS step = 0.000012262 Function value and RMS = -10089.7042418607 0.0000206294 after 6328 LBFGS steps Proposed step size: 0.0000304995 New energy: -10089.7042418243 LBFGS step = 0.000030499 Function value and RMS = -10089.7042418243 0.0000318829 after 6329 LBFGS steps Proposed step size: 0.0000381404 New energy: -10089.7042418001 LBFGS step = 0.000038140 Function value and RMS = -10089.7042418001 0.0000296509 after 6330 LBFGS steps Proposed step size: 0.0000201604 New energy: -10089.7042418038 LBFGS step = 0.000020160 Function value and RMS = -10089.7042418038 0.0000219571 after 6331 LBFGS steps Proposed step size: 0.0000620732 New energy: -10089.7042418495 LBFGS step = 0.000062073 Function value and RMS = -10089.7042418495 0.0000272775 after 6332 LBFGS steps Proposed step size: 0.0000533971 New energy: -10089.7042418411 LBFGS step = 0.000053397 Function value and RMS = -10089.7042418411 0.0000381859 after 6333 LBFGS steps Proposed step size: 0.0000105508 New energy: -10089.7042417917 LBFGS step = 0.000010551 Function value and RMS = -10089.7042417917 0.0000252128 after 6334 LBFGS steps Proposed step size: 0.0000424816 New energy: -10089.7042417964 LBFGS step = 0.000042482 Function value and RMS = -10089.7042417964 0.0000202640 after 6335 LBFGS steps Proposed step size: 0.0000282232 New energy: -10089.7042417927 LBFGS step = 0.000028223 Function value and RMS = -10089.7042417927 0.0000237906 after 6336 LBFGS steps Proposed step size: 0.0000857306 New energy: -10089.7042418290 LBFGS step = 0.000085731 Function value and RMS = -10089.7042418290 0.0000270942 after 6337 LBFGS steps Proposed step size: 0.0000443840 New energy: -10089.7042418234 LBFGS step = 0.000044384 Function value and RMS = -10089.7042418234 0.0000392111 after 6338 LBFGS steps Proposed step size: 0.0000078764 New energy: -10089.7042418448 LBFGS step = 0.000007876 Function value and RMS = -10089.7042418448 0.0000244412 after 6339 LBFGS steps Proposed step size: 0.0000199154 New energy: -10089.7042418430 LBFGS step = 0.000019915 Function value and RMS = -10089.7042418430 0.0000193386 after 6340 LBFGS steps Proposed step size: 0.0000335074 New energy: -10089.7042418085 LBFGS step = 0.000033507 Function value and RMS = -10089.7042418085 0.0000236394 after 6341 LBFGS steps Proposed step size: 0.0000838181 New energy: -10089.7042418653 LBFGS step = 0.000083818 Function value and RMS = -10089.7042418653 0.0000449652 after 6342 LBFGS steps Proposed step size: 0.0000226410 New energy: -10089.7042418616 LBFGS step = 0.000022641 Function value and RMS = -10089.7042418616 0.0000210083 after 6343 LBFGS steps Proposed step size: 0.0000144460 New energy: -10089.7042417917 LBFGS step = 0.000014446 Function value and RMS = -10089.7042417917 0.0000200545 after 6344 LBFGS steps Proposed step size: 0.0000332102 New energy: -10089.7042418458 LBFGS step = 0.000033210 Function value and RMS = -10089.7042418458 0.0000243326 after 6345 LBFGS steps Proposed step size: 0.0000613697 New energy: -10089.7042418681 LBFGS step = 0.000061370 Function value and RMS = -10089.7042418681 0.0000571524 after 6346 LBFGS steps Proposed step size: 0.0000164449 New energy: -10089.7042418392 LBFGS step = 0.000016445 Function value and RMS = -10089.7042418392 0.0000234326 after 6347 LBFGS steps Proposed step size: 0.0000196177 New energy: -10089.7042418187 LBFGS step = 0.000019618 Function value and RMS = -10089.7042418187 0.0000180975 after 6348 LBFGS steps Proposed step size: 0.0000333327 New energy: -10089.7042418169 LBFGS step = 0.000033333 Function value and RMS = -10089.7042418169 0.0000232911 after 6349 LBFGS steps Proposed step size: 0.0000541072 New energy: -10089.7042418644 LBFGS step = 0.000054107 Function value and RMS = -10089.7042418644 0.0000264146 after 6350 LBFGS steps Proposed step size: 0.0001386925 New energy: -10089.7042419100 LBFGS step = 0.000138693 Function value and RMS = -10089.7042419100 0.0001165181 after 6351 LBFGS steps Proposed step size: 0.0000325725 New energy: -10089.7042418662 LBFGS step = 0.000032572 Function value and RMS = -10089.7042418662 0.0000211243 after 6352 LBFGS steps Proposed step size: 0.0000013351 New energy: -10089.7042418756 LBFGS step = 0.000001335 Function value and RMS = -10089.7042418756 0.0000158625 after 6353 LBFGS steps Proposed step size: 0.0000292986 New energy: -10089.7042419016 LBFGS step = 0.000029299 Function value and RMS = -10089.7042419016 0.0000206709 after 6354 LBFGS steps Proposed step size: 0.0000455378 New energy: -10089.7042419100 LBFGS step = 0.000045538 Function value and RMS = -10089.7042419100 0.0000267833 after 6355 LBFGS steps Proposed step size: 0.0001239604 New energy: -10089.7042418430 LBFGS step = 0.000123960 Function value and RMS = -10089.7042418430 0.0000566069 after 6356 LBFGS steps Proposed step size: 0.0000036537 New energy: -10089.7042418318 LBFGS step = 0.000003654 Function value and RMS = -10089.7042418318 0.0000189495 after 6357 LBFGS steps Proposed step size: 0.0000042869 New energy: -10089.7042418821 LBFGS step = 0.000004287 Function value and RMS = -10089.7042418821 0.0000185088 after 6358 LBFGS steps Proposed step size: 0.0000283529 New energy: -10089.7042419072 LBFGS step = 0.000028353 Function value and RMS = -10089.7042419072 0.0000241423 after 6359 LBFGS steps Proposed step size: 0.0000645207 New energy: -10089.7042418439 LBFGS step = 0.000064521 Function value and RMS = -10089.7042418439 0.0000545409 after 6360 LBFGS steps Proposed step size: 0.0000388450 New energy: -10089.7042418290 LBFGS step = 0.000038845 Function value and RMS = -10089.7042418290 0.0000242723 after 6361 LBFGS steps Proposed step size: 0.0000340104 New energy: -10089.7042418774 LBFGS step = 0.000034010 Function value and RMS = -10089.7042418774 0.0000185219 after 6362 LBFGS steps Proposed step size: 0.0000392051 New energy: -10089.7042418756 LBFGS step = 0.000039205 Function value and RMS = -10089.7042418756 0.0000223232 after 6363 LBFGS steps Proposed step size: 0.0000620891 New energy: -10089.7042419333 LBFGS step = 0.000062089 Function value and RMS = -10089.7042419333 0.0000343105 after 6364 LBFGS steps Proposed step size: 0.0000757568 New energy: -10089.7042418858 LBFGS step = 0.000075757 Function value and RMS = -10089.7042418858 0.0000279527 after 6365 LBFGS steps Proposed step size: 0.0000175871 New energy: -10089.7042418849 LBFGS step = 0.000017587 Function value and RMS = -10089.7042418849 0.0000198081 after 6366 LBFGS steps Proposed step size: 0.0000323069 New energy: -10089.7042418867 LBFGS step = 0.000032307 Function value and RMS = -10089.7042418867 0.0000292868 after 6367 LBFGS steps Proposed step size: 0.0000373339 New energy: -10089.7042419156 LBFGS step = 0.000037334 Function value and RMS = -10089.7042419156 0.0000405432 after 6368 LBFGS steps Proposed step size: 0.0000218778 New energy: -10089.7042419286 LBFGS step = 0.000021878 Function value and RMS = -10089.7042419286 0.0000260445 after 6369 LBFGS steps Proposed step size: 0.0000741503 New energy: -10089.7042419193 LBFGS step = 0.000074150 Function value and RMS = -10089.7042419193 0.0000206874 after 6370 LBFGS steps Proposed step size: 0.0000320531 New energy: -10089.7042419007 LBFGS step = 0.000032053 Function value and RMS = -10089.7042419007 0.0000231044 after 6371 LBFGS steps Proposed step size: 0.0001197020 New energy: -10089.7042419165 LBFGS step = 0.000119702 Function value and RMS = -10089.7042419165 0.0000509353 after 6372 LBFGS steps Proposed step size: 0.0000065165 New energy: -10089.7042418970 LBFGS step = 0.000006517 Function value and RMS = -10089.7042418970 0.0000233439 after 6373 LBFGS steps Proposed step size: 0.0000144540 New energy: -10089.7042419314 LBFGS step = 0.000014454 Function value and RMS = -10089.7042419314 0.0000195556 after 6374 LBFGS steps Proposed step size: 0.0000048907 New energy: -10089.7042419044 LBFGS step = 0.000004891 Function value and RMS = -10089.7042419044 0.0000231600 after 6375 LBFGS steps Proposed step size: 0.0000677946 New energy: -10089.7042419296 LBFGS step = 0.000067795 Function value and RMS = -10089.7042419296 0.0000503716 after 6376 LBFGS steps Proposed step size: 0.0000267657 New energy: -10089.7042418830 LBFGS step = 0.000026766 Function value and RMS = -10089.7042418830 0.0000241182 after 6377 LBFGS steps Proposed step size: 0.0000563090 New energy: -10089.7042419463 LBFGS step = 0.000056309 Function value and RMS = -10089.7042419463 0.0000185202 after 6378 LBFGS steps Proposed step size: 0.0000437687 New energy: -10089.7042419193 LBFGS step = 0.000043769 Function value and RMS = -10089.7042419193 0.0000216527 after 6379 LBFGS steps Proposed step size: 0.0000689072 New energy: -10089.7042418951 LBFGS step = 0.000068907 Function value and RMS = -10089.7042418951 0.0000334947 after 6380 LBFGS steps Proposed step size: 0.0000936623 New energy: -10089.7042419231 LBFGS step = 0.000093662 Function value and RMS = -10089.7042419231 0.0000422249 after 6381 LBFGS steps Proposed step size: 0.0000342534 New energy: -10089.7042418895 LBFGS step = 0.000034253 Function value and RMS = -10089.7042418895 0.0000177148 after 6382 LBFGS steps Proposed step size: 0.0000226439 New energy: -10089.7042419100 LBFGS step = 0.000022644 Function value and RMS = -10089.7042419100 0.0000187877 after 6383 LBFGS steps Proposed step size: 0.0000085338 New energy: -10089.7042418728 LBFGS step = 0.000008534 Function value and RMS = -10089.7042418728 0.0000242127 after 6384 LBFGS steps Proposed step size: 0.0000612408 New energy: -10089.7042418942 LBFGS step = 0.000061241 Function value and RMS = -10089.7042418942 0.0000547287 after 6385 LBFGS steps Proposed step size: 0.0000583655 New energy: -10089.7042419584 LBFGS step = 0.000058366 Function value and RMS = -10089.7042419584 0.0000227036 after 6386 LBFGS steps Proposed step size: 0.0000484201 New energy: -10089.7042418811 LBFGS step = 0.000048420 Function value and RMS = -10089.7042418811 0.0000173854 after 6387 LBFGS steps Proposed step size: 0.0000632730 New energy: -10089.7042419603 LBFGS step = 0.000063273 Function value and RMS = -10089.7042419603 0.0000220217 after 6388 LBFGS steps Proposed step size: 0.0000568576 New energy: -10089.7042419426 LBFGS step = 0.000056858 Function value and RMS = -10089.7042419426 0.0000330743 after 6389 LBFGS steps Proposed step size: 0.0000471055 New energy: -10089.7042419594 LBFGS step = 0.000047105 Function value and RMS = -10089.7042419594 0.0000244972 after 6390 LBFGS steps Proposed step size: 0.0000064099 New energy: -10089.7042419845 LBFGS step = 0.000006410 Function value and RMS = -10089.7042419845 0.0000188756 after 6391 LBFGS steps Proposed step size: 0.0000096592 New energy: -10089.7042419752 LBFGS step = 0.000009659 Function value and RMS = -10089.7042419752 0.0000335520 after 6392 LBFGS steps Proposed step size: 0.0000068690 New energy: -10089.7042419771 LBFGS step = 0.000006869 Function value and RMS = -10089.7042419771 0.0000227176 after 6393 LBFGS steps Proposed step size: 0.0000304971 New energy: -10089.7042419259 LBFGS step = 0.000030497 Function value and RMS = -10089.7042419259 0.0000206825 after 6394 LBFGS steps Proposed step size: 0.0000751123 New energy: -10089.7042419268 LBFGS step = 0.000075112 Function value and RMS = -10089.7042419268 0.0000239899 after 6395 LBFGS steps Proposed step size: 0.0000730199 New energy: -10089.7042419650 LBFGS step = 0.000073020 Function value and RMS = -10089.7042419650 0.0000403008 after 6396 LBFGS steps Proposed step size: 0.0000150085 New energy: -10089.7042419678 LBFGS step = 0.000015008 Function value and RMS = -10089.7042419678 0.0000215601 after 6397 LBFGS steps Proposed step size: 0.0000140075 New energy: -10089.7042419212 LBFGS step = 0.000014008 Function value and RMS = -10089.7042419212 0.0000180651 after 6398 LBFGS steps Proposed step size: 0.0000118094 New energy: -10089.7042419547 LBFGS step = 0.000011809 Function value and RMS = -10089.7042419547 0.0000205274 after 6399 LBFGS steps Proposed step size: 0.0000398409 New energy: -10089.7042419128 LBFGS step = 0.000039841 Function value and RMS = -10089.7042419128 0.0000256411 after 6400 LBFGS steps Proposed step size: 0.0000834614 New energy: -10089.7042419324 LBFGS step = 0.000083461 Function value and RMS = -10089.7042419324 0.0000596157 after 6401 LBFGS steps Proposed step size: 0.0000084892 New energy: -10089.7042419957 LBFGS step = 0.000008489 Function value and RMS = -10089.7042419957 0.0000160915 after 6402 LBFGS steps Proposed step size: 0.0000085980 New energy: -10089.7042419435 LBFGS step = 0.000008598 Function value and RMS = -10089.7042419435 0.0000149479 after 6403 LBFGS steps Proposed step size: 0.0000348338 New energy: -10089.7042419631 LBFGS step = 0.000034834 Function value and RMS = -10089.7042419631 0.0000197931 after 6404 LBFGS steps Proposed step size: 0.0000538703 New energy: -10089.7042419212 LBFGS step = 0.000053870 Function value and RMS = -10089.7042419212 0.0000361155 after 6405 LBFGS steps Proposed step size: 0.0000663868 New energy: -10089.7042419603 LBFGS step = 0.000066387 Function value and RMS = -10089.7042419603 0.0000220753 after 6406 LBFGS steps Proposed step size: 0.0000213051 New energy: -10089.7042419314 LBFGS step = 0.000021305 Function value and RMS = -10089.7042419314 0.0000161266 after 6407 LBFGS steps Proposed step size: 0.0000289751 New energy: -10089.7042419547 LBFGS step = 0.000028975 Function value and RMS = -10089.7042419547 0.0000252627 after 6408 LBFGS steps Proposed step size: 0.0000254411 New energy: -10089.7042419584 LBFGS step = 0.000025441 Function value and RMS = -10089.7042419584 0.0000273048 after 6409 LBFGS steps Proposed step size: 0.0000205030 New energy: -10089.7042419836 LBFGS step = 0.000020503 Function value and RMS = -10089.7042419836 0.0000220797 after 6410 LBFGS steps Proposed step size: 0.0000468341 New energy: -10089.7042419342 LBFGS step = 0.000046834 Function value and RMS = -10089.7042419342 0.0000338599 after 6411 LBFGS steps Proposed step size: 0.0000402498 New energy: -10089.7042419510 LBFGS step = 0.000040250 Function value and RMS = -10089.7042419510 0.0000283377 after 6412 LBFGS steps Proposed step size: 0.0000068792 New energy: -10089.7042419482 LBFGS step = 0.000006879 Function value and RMS = -10089.7042419482 0.0000207223 after 6413 LBFGS steps Proposed step size: 0.0000556108 New energy: -10089.7042419938 LBFGS step = 0.000055611 Function value and RMS = -10089.7042419938 0.0000185037 after 6414 LBFGS steps Proposed step size: 0.0000373469 New energy: -10089.7042420907 LBFGS step = 0.000037347 Function value and RMS = -10089.7042420907 0.0000300185 after 6415 LBFGS steps Proposed step size: 0.0000258086 New energy: -10089.7042419501 LBFGS step = 0.000025809 Function value and RMS = -10089.7042419501 0.0000231641 after 6416 LBFGS steps Proposed step size: 0.0000535136 New energy: -10089.7042420143 LBFGS step = 0.000053514 Function value and RMS = -10089.7042420143 0.0000274857 after 6417 LBFGS steps Proposed step size: 0.0000319596 New energy: -10089.7042420516 LBFGS step = 0.000031960 Function value and RMS = -10089.7042420516 0.0000300151 after 6418 LBFGS steps Proposed step size: 0.0000045111 New energy: -10089.7042418979 LBFGS step = 0.000004511 Function value and RMS = -10089.7042418979 0.0000188773 after 6419 LBFGS steps Proposed step size: 0.0000113595 New energy: -10089.7042419929 LBFGS step = 0.000011359 Function value and RMS = -10089.7042419929 0.0000161171 after 6420 LBFGS steps Proposed step size: 0.0000296817 New energy: -10089.7042419063 LBFGS step = 0.000029682 Function value and RMS = -10089.7042419063 0.0000189296 after 6421 LBFGS steps Proposed step size: 0.0000689321 New energy: -10089.7042420032 LBFGS step = 0.000068932 Function value and RMS = -10089.7042420032 0.0000439100 after 6422 LBFGS steps Proposed step size: 0.0000587538 New energy: -10089.7042420208 LBFGS step = 0.000058754 Function value and RMS = -10089.7042420208 0.0000176030 after 6423 LBFGS steps Proposed step size: 0.0000120011 New energy: -10089.7042419482 LBFGS step = 0.000012001 Function value and RMS = -10089.7042419482 0.0000143257 after 6424 LBFGS steps Proposed step size: 0.0000251665 New energy: -10089.7042419948 LBFGS step = 0.000025166 Function value and RMS = -10089.7042419948 0.0000191944 after 6425 LBFGS steps Proposed step size: 0.0000398939 New energy: -10089.7042419603 LBFGS step = 0.000039894 Function value and RMS = -10089.7042419603 0.0000393200 after 6426 LBFGS steps Proposed step size: 0.0000170826 New energy: -10089.7042420283 LBFGS step = 0.000017083 Function value and RMS = -10089.7042420283 0.0000207357 after 6427 LBFGS steps Proposed step size: 0.0000315049 New energy: -10089.7042420339 LBFGS step = 0.000031505 Function value and RMS = -10089.7042420339 0.0000158343 after 6428 LBFGS steps Proposed step size: 0.0000275030 New energy: -10089.7042420330 LBFGS step = 0.000027503 Function value and RMS = -10089.7042420330 0.0000183335 after 6429 LBFGS steps Proposed step size: 0.0000639045 New energy: -10089.7042420087 LBFGS step = 0.000063904 Function value and RMS = -10089.7042420087 0.0000439718 after 6430 LBFGS steps Proposed step size: 0.0000124882 New energy: -10089.7042419808 LBFGS step = 0.000012488 Function value and RMS = -10089.7042419808 0.0000169075 after 6431 LBFGS steps Proposed step size: 0.0000050736 New energy: -10089.7042419771 LBFGS step = 0.000005074 Function value and RMS = -10089.7042419771 0.0000143690 after 6432 LBFGS steps Proposed step size: 0.0000150417 New energy: -10089.7042419966 LBFGS step = 0.000015042 Function value and RMS = -10089.7042419966 0.0000174581 after 6433 LBFGS steps Proposed step size: 0.0000337428 New energy: -10089.7042420767 LBFGS step = 0.000033743 Function value and RMS = -10089.7042420767 0.0000253660 after 6434 LBFGS steps Proposed step size: 0.0000636986 New energy: -10089.7042421307 LBFGS step = 0.000063699 Function value and RMS = -10089.7042421307 0.0000306202 after 6435 LBFGS steps Proposed step size: 0.0000074210 New energy: -10089.7042419640 LBFGS step = 0.000007421 Function value and RMS = -10089.7042419640 0.0000145698 after 6436 LBFGS steps Proposed step size: 0.0000062498 New energy: -10089.7042420544 LBFGS step = 0.000006250 Function value and RMS = -10089.7042420544 0.0000164053 after 6437 LBFGS steps Proposed step size: 0.0000176680 New energy: -10089.7042419901 LBFGS step = 0.000017668 Function value and RMS = -10089.7042419901 0.0000198236 after 6438 LBFGS steps Proposed step size: 0.0000487011 New energy: -10089.7042420739 LBFGS step = 0.000048701 Function value and RMS = -10089.7042420739 0.0000484522 after 6439 LBFGS steps Proposed step size: 0.0000204181 New energy: -10089.7042420283 LBFGS step = 0.000020418 Function value and RMS = -10089.7042420283 0.0000177240 after 6440 LBFGS steps Proposed step size: 0.0000132946 New energy: -10089.7042419901 LBFGS step = 0.000013295 Function value and RMS = -10089.7042419901 0.0000149310 after 6441 LBFGS steps Proposed step size: 0.0000260273 New energy: -10089.7042419668 LBFGS step = 0.000026027 Function value and RMS = -10089.7042419668 0.0000193397 after 6442 LBFGS steps Proposed step size: 0.0000443155 New energy: -10089.7042420236 LBFGS step = 0.000044316 Function value and RMS = -10089.7042420236 0.0000296963 after 6443 LBFGS steps Proposed step size: 0.0000522450 New energy: -10089.7042419463 LBFGS step = 0.000052245 Function value and RMS = -10089.7042419463 0.0000219383 after 6444 LBFGS steps Proposed step size: 0.0000148853 New energy: -10089.7042420097 LBFGS step = 0.000014885 Function value and RMS = -10089.7042420097 0.0000160464 after 6445 LBFGS steps Proposed step size: 0.0000183363 New energy: -10089.7042420134 LBFGS step = 0.000018336 Function value and RMS = -10089.7042420134 0.0000213163 after 6446 LBFGS steps Proposed step size: 0.0000161678 New energy: -10089.7042420199 LBFGS step = 0.000016168 Function value and RMS = -10089.7042420199 0.0000226672 after 6447 LBFGS steps Proposed step size: 0.0000327742 New energy: -10089.7042420264 LBFGS step = 0.000032774 Function value and RMS = -10089.7042420264 0.0000200525 after 6448 LBFGS steps Proposed step size: 0.0000552582 New energy: -10089.7042421214 LBFGS step = 0.000055258 Function value and RMS = -10089.7042421214 0.0000362929 after 6449 LBFGS steps Proposed step size: 0.0000104049 New energy: -10089.7042419622 LBFGS step = 0.000010405 Function value and RMS = -10089.7042419622 0.0000174080 after 6450 LBFGS steps Proposed step size: 0.0000078087 New energy: -10089.7042420395 LBFGS step = 0.000007809 Function value and RMS = -10089.7042420395 0.0000167651 after 6451 LBFGS steps Proposed step size: 0.0000214857 New energy: -10089.7042420777 LBFGS step = 0.000021486 Function value and RMS = -10089.7042420777 0.0000200166 after 6452 LBFGS steps Proposed step size: 0.0000350401 New energy: -10089.7042420460 LBFGS step = 0.000035040 Function value and RMS = -10089.7042420460 0.0000335607 after 6453 LBFGS steps Proposed step size: 0.0000346931 New energy: -10089.7042419985 LBFGS step = 0.000034693 Function value and RMS = -10089.7042419985 0.0000183577 after 6454 LBFGS steps Proposed step size: 0.0000252469 New energy: -10089.7042420339 LBFGS step = 0.000025247 Function value and RMS = -10089.7042420339 0.0000152279 after 6455 LBFGS steps Proposed step size: 0.0000298603 New energy: -10089.7042420646 LBFGS step = 0.000029860 Function value and RMS = -10089.7042420646 0.0000223345 after 6456 LBFGS steps Proposed step size: 0.0000349161 New energy: -10089.7042420404 LBFGS step = 0.000034916 Function value and RMS = -10089.7042420404 0.0000294984 after 6457 LBFGS steps Proposed step size: 0.0000130719 New energy: -10089.7042420488 LBFGS step = 0.000013072 Function value and RMS = -10089.7042420488 0.0000184361 after 6458 LBFGS steps Proposed step size: 0.0000219133 New energy: -10089.7042420413 LBFGS step = 0.000021913 Function value and RMS = -10089.7042420413 0.0000173194 after 6459 LBFGS steps Proposed step size: 0.0000200933 New energy: -10089.7042419957 LBFGS step = 0.000020093 Function value and RMS = -10089.7042419957 0.0000202905 after 6460 LBFGS steps Proposed step size: 0.0000554551 New energy: -10089.7042420162 LBFGS step = 0.000055455 Function value and RMS = -10089.7042420162 0.0000289031 after 6461 LBFGS steps Proposed step size: 0.0000307908 New energy: -10089.7042420004 LBFGS step = 0.000030791 Function value and RMS = -10089.7042420004 0.0000249282 after 6462 LBFGS steps Proposed step size: 0.0000049300 New energy: -10089.7042420721 LBFGS step = 0.000004930 Function value and RMS = -10089.7042420721 0.0000173574 after 6463 LBFGS steps Proposed step size: 0.0000152004 New energy: -10089.7042420227 LBFGS step = 0.000015200 Function value and RMS = -10089.7042420227 0.0000179846 after 6464 LBFGS steps Proposed step size: 0.0000268694 New energy: -10089.7042420823 LBFGS step = 0.000026869 Function value and RMS = -10089.7042420823 0.0000249943 after 6465 LBFGS steps Proposed step size: 0.0000407545 New energy: -10089.7042420432 LBFGS step = 0.000040754 Function value and RMS = -10089.7042420432 0.0000194641 after 6466 LBFGS steps Proposed step size: 0.0000395469 New energy: -10089.7042420944 LBFGS step = 0.000039547 Function value and RMS = -10089.7042420944 0.0000235450 after 6467 LBFGS steps Proposed step size: 0.0000385287 New energy: -10089.7042420395 LBFGS step = 0.000038529 Function value and RMS = -10089.7042420395 0.0000207808 after 6468 LBFGS steps Proposed step size: 0.0000100240 New energy: -10089.7042420115 LBFGS step = 0.000010024 Function value and RMS = -10089.7042420115 0.0000172512 after 6469 LBFGS steps Proposed step size: 0.0000239307 New energy: -10089.7042420842 LBFGS step = 0.000023931 Function value and RMS = -10089.7042420842 0.0000236448 after 6470 LBFGS steps Proposed step size: 0.0000260691 New energy: -10089.7042420413 LBFGS step = 0.000026069 Function value and RMS = -10089.7042420413 0.0000283071 after 6471 LBFGS steps Proposed step size: 0.0000100338 New energy: -10089.7042420460 LBFGS step = 0.000010034 Function value and RMS = -10089.7042420460 0.0000179521 after 6472 LBFGS steps Proposed step size: 0.0000317726 New energy: -10089.7042421084 LBFGS step = 0.000031773 Function value and RMS = -10089.7042421084 0.0000149508 after 6473 LBFGS steps Proposed step size: 0.0000210001 New energy: -10089.7042420423 LBFGS step = 0.000021000 Function value and RMS = -10089.7042420423 0.0000179721 after 6474 LBFGS steps Proposed step size: 0.0000491885 New energy: -10089.7042420469 LBFGS step = 0.000049189 Function value and RMS = -10089.7042420469 0.0000311294 after 6475 LBFGS steps Proposed step size: 0.0000114424 New energy: -10089.7042420208 LBFGS step = 0.000011442 Function value and RMS = -10089.7042420208 0.0000180712 after 6476 LBFGS steps Proposed step size: 0.0000015619 New energy: -10089.7042420246 LBFGS step = 0.000001562 Function value and RMS = -10089.7042420246 0.0000159054 after 6477 LBFGS steps Proposed step size: 0.0000131132 New energy: -10089.7042420423 LBFGS step = 0.000013113 Function value and RMS = -10089.7042420423 0.0000189079 after 6478 LBFGS steps Proposed step size: 0.0000360030 New energy: -10089.7042420832 LBFGS step = 0.000036003 Function value and RMS = -10089.7042420832 0.0000426429 after 6479 LBFGS steps Proposed step size: 0.0000105253 New energy: -10089.7042420423 LBFGS step = 0.000010525 Function value and RMS = -10089.7042420423 0.0000185537 after 6480 LBFGS steps Proposed step size: 0.0000207935 New energy: -10089.7042420171 LBFGS step = 0.000020794 Function value and RMS = -10089.7042420171 0.0000132650 after 6481 LBFGS steps Proposed step size: 0.0000221945 New energy: -10089.7042420795 LBFGS step = 0.000022194 Function value and RMS = -10089.7042420795 0.0000163449 after 6482 LBFGS steps Proposed step size: 0.0000302709 New energy: -10089.7042420283 LBFGS step = 0.000030271 Function value and RMS = -10089.7042420283 0.0000190032 after 6483 LBFGS steps Proposed step size: 0.0000660390 New energy: -10089.7042420730 LBFGS step = 0.000066039 Function value and RMS = -10089.7042420730 0.0000730428 after 6484 LBFGS steps Proposed step size: 0.0000219472 New energy: -10089.7042420544 LBFGS step = 0.000021947 Function value and RMS = -10089.7042420544 0.0000145811 after 6485 LBFGS steps Proposed step size: 0.0000041545 New energy: -10089.7042420786 LBFGS step = 0.000004154 Function value and RMS = -10089.7042420786 0.0000115898 after 6486 LBFGS steps Proposed step size: 0.0000069286 New energy: -10089.7042420432 LBFGS step = 0.000006929 Function value and RMS = -10089.7042420432 0.0000152452 after 6487 LBFGS steps Proposed step size: 0.0000241074 New energy: -10089.7042421289 LBFGS step = 0.000024107 Function value and RMS = -10089.7042421289 0.0000214055 after 6488 LBFGS steps Proposed step size: 0.0000602420 New energy: -10089.7042420628 LBFGS step = 0.000060242 Function value and RMS = -10089.7042420628 0.0000369037 after 6489 LBFGS steps Proposed step size: 0.0000139679 New energy: -10089.7042420981 LBFGS step = 0.000013968 Function value and RMS = -10089.7042420981 0.0000145686 after 6490 LBFGS steps Proposed step size: 0.0000133043 New energy: -10089.7042420674 LBFGS step = 0.000013304 Function value and RMS = -10089.7042420674 0.0000150415 after 6491 LBFGS steps Proposed step size: 0.0000215044 New energy: -10089.7042420441 LBFGS step = 0.000021504 Function value and RMS = -10089.7042420441 0.0000191809 after 6492 LBFGS steps Proposed step size: 0.0000496699 New energy: -10089.7042420516 LBFGS step = 0.000049670 Function value and RMS = -10089.7042420516 0.0000410954 after 6493 LBFGS steps Proposed step size: 0.0000188973 New energy: -10089.7042420907 LBFGS step = 0.000018897 Function value and RMS = -10089.7042420907 0.0000187564 after 6494 LBFGS steps Proposed step size: 0.0000128313 New energy: -10089.7042421252 LBFGS step = 0.000012831 Function value and RMS = -10089.7042421252 0.0000146633 after 6495 LBFGS steps Proposed step size: 0.0000213534 New energy: -10089.7042420199 LBFGS step = 0.000021353 Function value and RMS = -10089.7042420199 0.0000183402 after 6496 LBFGS steps Proposed step size: 0.0000416218 New energy: -10089.7042421103 LBFGS step = 0.000041622 Function value and RMS = -10089.7042421103 0.0000276964 after 6497 LBFGS steps Proposed step size: 0.0000582821 New energy: -10089.7042420637 LBFGS step = 0.000058282 Function value and RMS = -10089.7042420637 0.0000232104 after 6498 LBFGS steps Proposed step size: 0.0000222502 New energy: -10089.7042420255 LBFGS step = 0.000022250 Function value and RMS = -10089.7042420255 0.0000158904 after 6499 LBFGS steps Proposed step size: 0.0000353620 New energy: -10089.7042420655 LBFGS step = 0.000035362 Function value and RMS = -10089.7042420655 0.0000220877 after 6500 LBFGS steps Proposed step size: 0.0000257197 New energy: -10089.7042421242 LBFGS step = 0.000025720 Function value and RMS = -10089.7042421242 0.0000278326 after 6501 LBFGS steps Proposed step size: 0.0000190666 New energy: -10089.7042421214 LBFGS step = 0.000019067 Function value and RMS = -10089.7042421214 0.0000210980 after 6502 LBFGS steps Proposed step size: 0.0000592883 New energy: -10089.7042420497 LBFGS step = 0.000059288 Function value and RMS = -10089.7042420497 0.0000271777 after 6503 LBFGS steps Proposed step size: 0.0000285761 New energy: -10089.7042420404 LBFGS step = 0.000028576 Function value and RMS = -10089.7042420404 0.0000285972 after 6504 LBFGS steps Proposed step size: 0.0000015499 New energy: -10089.7042420758 LBFGS step = 0.000001550 Function value and RMS = -10089.7042420758 0.0000198152 after 6505 LBFGS steps Proposed step size: 0.0000313949 New energy: -10089.7042420860 LBFGS step = 0.000031395 Function value and RMS = -10089.7042420860 0.0000156971 after 6506 LBFGS steps Proposed step size: 0.0000267423 New energy: -10089.7042421289 LBFGS step = 0.000026742 Function value and RMS = -10089.7042421289 0.0000175020 after 6507 LBFGS steps Proposed step size: 0.0000855243 New energy: -10089.7042421075 LBFGS step = 0.000085524 Function value and RMS = -10089.7042421075 0.0000734579 after 6508 LBFGS steps Proposed step size: 0.0000027248 New energy: -10089.7042420590 LBFGS step = 0.000002725 Function value and RMS = -10089.7042420590 0.0000158924 after 6509 LBFGS steps Proposed step size: 0.0000009343 New energy: -10089.7042421428 LBFGS step = 0.000000934 Function value and RMS = -10089.7042421428 0.0000121845 after 6510 LBFGS steps Proposed step size: 0.0000154995 New energy: -10089.7042421605 LBFGS step = 0.000015500 Function value and RMS = -10089.7042421605 0.0000157905 after 6511 LBFGS steps Proposed step size: 0.0000276035 New energy: -10089.7042420814 LBFGS step = 0.000027603 Function value and RMS = -10089.7042420814 0.0000221950 after 6512 LBFGS steps Proposed step size: 0.0000621485 New energy: -10089.7042421186 LBFGS step = 0.000062148 Function value and RMS = -10089.7042421186 0.0000289162 after 6513 LBFGS steps Proposed step size: 0.0000091895 New energy: -10089.7042420674 LBFGS step = 0.000009189 Function value and RMS = -10089.7042420674 0.0000138527 after 6514 LBFGS steps Proposed step size: 0.0000104322 New energy: -10089.7042421261 LBFGS step = 0.000010432 Function value and RMS = -10089.7042421261 0.0000156927 after 6515 LBFGS steps Proposed step size: 0.0000197788 New energy: -10089.7042421028 LBFGS step = 0.000019779 Function value and RMS = -10089.7042421028 0.0000195355 after 6516 LBFGS steps Proposed step size: 0.0000543166 New energy: -10089.7042421158 LBFGS step = 0.000054317 Function value and RMS = -10089.7042421158 0.0000447341 after 6517 LBFGS steps Proposed step size: 0.0000052101 New energy: -10089.7042421075 LBFGS step = 0.000005210 Function value and RMS = -10089.7042421075 0.0000151817 after 6518 LBFGS steps Proposed step size: 0.0000073337 New energy: -10089.7042420860 LBFGS step = 0.000007334 Function value and RMS = -10089.7042420860 0.0000130733 after 6519 LBFGS steps Proposed step size: 0.0000185863 New energy: -10089.7042421056 LBFGS step = 0.000018586 Function value and RMS = -10089.7042421056 0.0000167484 after 6520 LBFGS steps Proposed step size: 0.0000350777 New energy: -10089.7042420441 LBFGS step = 0.000035078 Function value and RMS = -10089.7042420441 0.0000232252 after 6521 LBFGS steps Proposed step size: 0.0000608729 New energy: -10089.7042420609 LBFGS step = 0.000060873 Function value and RMS = -10089.7042420609 0.0000292297 after 6522 LBFGS steps Proposed step size: 0.0000022708 New energy: -10089.7042420814 LBFGS step = 0.000002271 Function value and RMS = -10089.7042420814 0.0000137097 after 6523 LBFGS steps Proposed step size: 0.0000056275 New energy: -10089.7042421373 LBFGS step = 0.000005627 Function value and RMS = -10089.7042421373 0.0000157174 after 6524 LBFGS steps Proposed step size: 0.0000144654 New energy: -10089.7042421857 LBFGS step = 0.000014465 Function value and RMS = -10089.7042421857 0.0000182213 after 6525 LBFGS steps Proposed step size: 0.0000458392 New energy: -10089.7042420944 LBFGS step = 0.000045839 Function value and RMS = -10089.7042420944 0.0000489010 after 6526 LBFGS steps Proposed step size: 0.0000117467 New energy: -10089.7042420404 LBFGS step = 0.000011747 Function value and RMS = -10089.7042420404 0.0000147649 after 6527 LBFGS steps Proposed step size: 0.0000087571 New energy: -10089.7042421084 LBFGS step = 0.000008757 Function value and RMS = -10089.7042421084 0.0000118676 after 6528 LBFGS steps Proposed step size: 0.0000214889 New energy: -10089.7042420683 LBFGS step = 0.000021489 Function value and RMS = -10089.7042420683 0.0000162269 after 6529 LBFGS steps Proposed step size: 0.0000286961 New energy: -10089.7042421084 LBFGS step = 0.000028696 Function value and RMS = -10089.7042421084 0.0000191717 after 6530 LBFGS steps Proposed step size: 0.0000674243 New energy: -10089.7042422183 LBFGS step = 0.000067424 Function value and RMS = -10089.7042422183 0.0000622234 after 6531 LBFGS steps Proposed step size: 0.0000121590 New energy: -10089.7042421289 LBFGS step = 0.000012159 Function value and RMS = -10089.7042421289 0.0000144327 after 6532 LBFGS steps Proposed step size: 0.0000015267 New energy: -10089.7042421177 LBFGS step = 0.000001527 Function value and RMS = -10089.7042421177 0.0000115655 after 6533 LBFGS steps Proposed step size: 0.0000123727 New energy: -10089.7042420451 LBFGS step = 0.000012373 Function value and RMS = -10089.7042420451 0.0000162546 after 6534 LBFGS steps Proposed step size: 0.0000267681 New energy: -10089.7042420609 LBFGS step = 0.000026768 Function value and RMS = -10089.7042420609 0.0000195794 after 6535 LBFGS steps Proposed step size: 0.0000751399 New energy: -10089.7042420739 LBFGS step = 0.000075140 Function value and RMS = -10089.7042420739 0.0000531579 after 6536 LBFGS steps Proposed step size: 0.0000049317 New energy: -10089.7042421000 LBFGS step = 0.000004932 Function value and RMS = -10089.7042421000 0.0000137771 after 6537 LBFGS steps Proposed step size: 0.0000047257 New energy: -10089.7042421345 LBFGS step = 0.000004726 Function value and RMS = -10089.7042421345 0.0000122003 after 6538 LBFGS steps Proposed step size: 0.0000205681 New energy: -10089.7042421196 LBFGS step = 0.000020568 Function value and RMS = -10089.7042421196 0.0000167177 after 6539 LBFGS steps Proposed step size: 0.0000332786 New energy: -10089.7042421373 LBFGS step = 0.000033279 Function value and RMS = -10089.7042421373 0.0000239005 after 6540 LBFGS steps Proposed step size: 0.0000625359 New energy: -10089.7042421093 LBFGS step = 0.000062536 Function value and RMS = -10089.7042421093 0.0000295733 after 6541 LBFGS steps Proposed step size: 0.0000043954 New energy: -10089.7042421345 LBFGS step = 0.000004395 Function value and RMS = -10089.7042421345 0.0000139359 after 6542 LBFGS steps Proposed step size: 0.0000064602 New energy: -10089.7042421084 LBFGS step = 0.000006460 Function value and RMS = -10089.7042421084 0.0000160199 after 6543 LBFGS steps Proposed step size: 0.0000168482 New energy: -10089.7042420665 LBFGS step = 0.000016848 Function value and RMS = -10089.7042420665 0.0000196422 after 6544 LBFGS steps Proposed step size: 0.0000527506 New energy: -10089.7042421261 LBFGS step = 0.000052751 Function value and RMS = -10089.7042421261 0.0000404550 after 6545 LBFGS steps Proposed step size: 0.0000194983 New energy: -10089.7042420786 LBFGS step = 0.000019498 Function value and RMS = -10089.7042420786 0.0000154680 after 6546 LBFGS steps Proposed step size: 0.0000147170 New energy: -10089.7042421773 LBFGS step = 0.000014717 Function value and RMS = -10089.7042421773 0.0000142449 after 6547 LBFGS steps Proposed step size: 0.0000239206 New energy: -10089.7042421559 LBFGS step = 0.000023921 Function value and RMS = -10089.7042421559 0.0000175170 after 6548 LBFGS steps Proposed step size: 0.0000414230 New energy: -10089.7042421168 LBFGS step = 0.000041423 Function value and RMS = -10089.7042421168 0.0000254871 after 6549 LBFGS steps Proposed step size: 0.0000614295 New energy: -10089.7042420944 LBFGS step = 0.000061430 Function value and RMS = -10089.7042420944 0.0000271432 after 6550 LBFGS steps Proposed step size: 0.0000023381 New energy: -10089.7042420683 LBFGS step = 0.000002338 Function value and RMS = -10089.7042420683 0.0000143017 after 6551 LBFGS steps Proposed step size: 0.0000048785 New energy: -10089.7042421540 LBFGS step = 0.000004879 Function value and RMS = -10089.7042421540 0.0000174722 after 6552 LBFGS steps Proposed step size: 0.0000175858 New energy: -10089.7042420944 LBFGS step = 0.000017586 Function value and RMS = -10089.7042420944 0.0000208384 after 6553 LBFGS steps Proposed step size: 0.0000607760 New energy: -10089.7042421559 LBFGS step = 0.000060776 Function value and RMS = -10089.7042421559 0.0000376844 after 6554 LBFGS steps Proposed step size: 0.0000218828 New energy: -10089.7042421773 LBFGS step = 0.000021883 Function value and RMS = -10089.7042421773 0.0000154409 after 6555 LBFGS steps Proposed step size: 0.0000137270 New energy: -10089.7042420963 LBFGS step = 0.000013727 Function value and RMS = -10089.7042420963 0.0000152570 after 6556 LBFGS steps Proposed step size: 0.0000272907 New energy: -10089.7042420711 LBFGS step = 0.000027291 Function value and RMS = -10089.7042420711 0.0000196730 after 6557 LBFGS steps Proposed step size: 0.0000514648 New energy: -10089.7042421568 LBFGS step = 0.000051465 Function value and RMS = -10089.7042421568 0.0000395684 after 6558 LBFGS steps Proposed step size: 0.0000174684 New energy: -10089.7042421615 LBFGS step = 0.000017468 Function value and RMS = -10089.7042421615 0.0000188702 after 6559 LBFGS steps Proposed step size: 0.0000147066 New energy: -10089.7042420879 LBFGS step = 0.000014707 Function value and RMS = -10089.7042420879 0.0000146771 after 6560 LBFGS steps Proposed step size: 0.0000169039 New energy: -10089.7042422043 LBFGS step = 0.000016904 Function value and RMS = -10089.7042422043 0.0000178372 after 6561 LBFGS steps Proposed step size: 0.0000399036 New energy: -10089.7042420944 LBFGS step = 0.000039904 Function value and RMS = -10089.7042420944 0.0000287943 after 6562 LBFGS steps Proposed step size: 0.0000490135 New energy: -10089.7042421438 LBFGS step = 0.000049014 Function value and RMS = -10089.7042421438 0.0000213468 after 6563 LBFGS steps Proposed step size: 0.0000168435 New energy: -10089.7042420655 LBFGS step = 0.000016843 Function value and RMS = -10089.7042420655 0.0000152314 after 6564 LBFGS steps Proposed step size: 0.0000305739 New energy: -10089.7042422025 LBFGS step = 0.000030574 Function value and RMS = -10089.7042422025 0.0000221469 after 6565 LBFGS steps Proposed step size: 0.0000233295 New energy: -10089.7042421093 LBFGS step = 0.000023329 Function value and RMS = -10089.7042421093 0.0000251501 after 6566 LBFGS steps Proposed step size: 0.0000210433 New energy: -10089.7042421503 LBFGS step = 0.000021043 Function value and RMS = -10089.7042421503 0.0000208393 after 6567 LBFGS steps Proposed step size: 0.0000584381 New energy: -10089.7042420739 LBFGS step = 0.000058438 Function value and RMS = -10089.7042420739 0.0000337309 after 6568 LBFGS steps Proposed step size: 0.0000272067 New energy: -10089.7042421727 LBFGS step = 0.000027207 Function value and RMS = -10089.7042421727 0.0000228873 after 6569 LBFGS steps Proposed step size: 0.0000008471 New energy: -10089.7042421419 LBFGS step = 0.000000847 Function value and RMS = -10089.7042421419 0.0000173972 after 6570 LBFGS steps Proposed step size: 0.0000298935 New energy: -10089.7042421363 LBFGS step = 0.000029894 Function value and RMS = -10089.7042421363 0.0000184565 after 6571 LBFGS steps Proposed step size: 0.0000410032 New energy: -10089.7042421512 LBFGS step = 0.000041003 Function value and RMS = -10089.7042421512 0.0000348858 after 6572 LBFGS steps Proposed step size: 0.0000104578 New energy: -10089.7042421661 LBFGS step = 0.000010458 Function value and RMS = -10089.7042421661 0.0000194787 after 6573 LBFGS steps Proposed step size: 0.0000330386 New energy: -10089.7042421419 LBFGS step = 0.000033039 Function value and RMS = -10089.7042421419 0.0000144068 after 6574 LBFGS steps Proposed step size: 0.0000245129 New energy: -10089.7042421848 LBFGS step = 0.000024513 Function value and RMS = -10089.7042421848 0.0000169191 after 6575 LBFGS steps Proposed step size: 0.0000440147 New energy: -10089.7042422071 LBFGS step = 0.000044015 Function value and RMS = -10089.7042422071 0.0000201099 after 6576 LBFGS steps Proposed step size: 0.0000901214 New energy: -10089.7042421438 LBFGS step = 0.000090121 Function value and RMS = -10089.7042421438 0.0000809628 after 6577 LBFGS steps Proposed step size: 0.0000369935 New energy: -10089.7042421475 LBFGS step = 0.000036993 Function value and RMS = -10089.7042421475 0.0000139509 after 6578 LBFGS steps Proposed step size: 0.0000024893 New energy: -10089.7042421484 LBFGS step = 0.000002489 Function value and RMS = -10089.7042421484 0.0000118680 after 6579 LBFGS steps Proposed step size: 0.0000157888 New energy: -10089.7042421252 LBFGS step = 0.000015789 Function value and RMS = -10089.7042421252 0.0000166216 after 6580 LBFGS steps Proposed step size: 0.0000407800 New energy: -10089.7042422369 LBFGS step = 0.000040780 Function value and RMS = -10089.7042422369 0.0000361784 after 6581 LBFGS steps Proposed step size: 0.0000291967 New energy: -10089.7042421307 LBFGS step = 0.000029197 Function value and RMS = -10089.7042421307 0.0000191923 after 6582 LBFGS steps Proposed step size: 0.0000406954 New energy: -10089.7042421661 LBFGS step = 0.000040695 Function value and RMS = -10089.7042421661 0.0000142967 after 6583 LBFGS steps Proposed step size: 0.0000369625 New energy: -10089.7042421550 LBFGS step = 0.000036963 Function value and RMS = -10089.7042421550 0.0000174416 after 6584 LBFGS steps Proposed step size: 0.0000563189 New energy: -10089.7042421261 LBFGS step = 0.000056319 Function value and RMS = -10089.7042421261 0.0000322643 after 6585 LBFGS steps Proposed step size: 0.0000306321 New energy: -10089.7042422164 LBFGS step = 0.000030632 Function value and RMS = -10089.7042422164 0.0000183272 after 6586 LBFGS steps Proposed step size: 0.0000051136 New energy: -10089.7042421410 LBFGS step = 0.000005114 Function value and RMS = -10089.7042421410 0.0000148558 after 6587 LBFGS steps Proposed step size: 0.0000119521 New energy: -10089.7042421298 LBFGS step = 0.000011952 Function value and RMS = -10089.7042421298 0.0000208073 after 6588 LBFGS steps Proposed step size: 0.0000318885 New energy: -10089.7042421568 LBFGS step = 0.000031889 Function value and RMS = -10089.7042421568 0.0000276084 after 6589 LBFGS steps Proposed step size: 0.0000226106 New energy: -10089.7042421550 LBFGS step = 0.000022611 Function value and RMS = -10089.7042421550 0.0000179286 after 6590 LBFGS steps Proposed step size: 0.0000565282 New energy: -10089.7042422267 LBFGS step = 0.000056528 Function value and RMS = -10089.7042422267 0.0000156859 after 6591 LBFGS steps Proposed step size: 0.0000317147 New energy: -10089.7042421605 LBFGS step = 0.000031715 Function value and RMS = -10089.7042421605 0.0000202880 after 6592 LBFGS steps Proposed step size: 0.0000459702 New energy: -10089.7042421736 LBFGS step = 0.000045970 Function value and RMS = -10089.7042421736 0.0000182194 after 6593 LBFGS steps Proposed step size: 0.0000533874 New energy: -10089.7042421577 LBFGS step = 0.000053387 Function value and RMS = -10089.7042421577 0.0000461319 after 6594 LBFGS steps Proposed step size: 0.0000031698 New energy: -10089.7042422183 LBFGS step = 0.000003170 Function value and RMS = -10089.7042422183 0.0000153702 after 6595 LBFGS steps Proposed step size: 0.0000058556 New energy: -10089.7042421866 LBFGS step = 0.000005856 Function value and RMS = -10089.7042421866 0.0000126956 after 6596 LBFGS steps Proposed step size: 0.0000120016 New energy: -10089.7042422164 LBFGS step = 0.000012002 Function value and RMS = -10089.7042422164 0.0000166585 after 6597 LBFGS steps Proposed step size: 0.0000391852 New energy: -10089.7042422136 LBFGS step = 0.000039185 Function value and RMS = -10089.7042422136 0.0000201440 after 6598 LBFGS steps Proposed step size: 0.0000998446 New energy: -10089.7042421242 LBFGS step = 0.000099845 Function value and RMS = -10089.7042421242 0.0000593066 after 6599 LBFGS steps Proposed step size: 0.0000098824 New energy: -10089.7042421848 LBFGS step = 0.000009882 Function value and RMS = -10089.7042421848 0.0000135900 after 6600 LBFGS steps Proposed step size: 0.0000067911 New energy: -10089.7042421848 LBFGS step = 0.000006791 Function value and RMS = -10089.7042421848 0.0000117996 after 6601 LBFGS steps Proposed step size: 0.0000273149 New energy: -10089.7042421838 LBFGS step = 0.000027315 Function value and RMS = -10089.7042421838 0.0000157284 after 6602 LBFGS steps Proposed step size: 0.0000355311 New energy: -10089.7042421270 LBFGS step = 0.000035531 Function value and RMS = -10089.7042421270 0.0000241283 after 6603 LBFGS steps Proposed step size: 0.0000625189 New energy: -10089.7042421941 LBFGS step = 0.000062519 Function value and RMS = -10089.7042421941 0.0000213146 after 6604 LBFGS steps Proposed step size: 0.0000116089 New energy: -10089.7042422034 LBFGS step = 0.000011609 Function value and RMS = -10089.7042422034 0.0000142250 after 6605 LBFGS steps Proposed step size: 0.0000149931 New energy: -10089.7042422006 LBFGS step = 0.000014993 Function value and RMS = -10089.7042422006 0.0000182985 after 6606 LBFGS steps Proposed step size: 0.0000309342 New energy: -10089.7042421401 LBFGS step = 0.000030934 Function value and RMS = -10089.7042421401 0.0000239970 after 6607 LBFGS steps Proposed step size: 0.0000468130 New energy: -10089.7042422174 LBFGS step = 0.000046813 Function value and RMS = -10089.7042422174 0.0000174755 after 6608 LBFGS steps Proposed step size: 0.0000619782 New energy: -10089.7042421913 LBFGS step = 0.000061978 Function value and RMS = -10089.7042421913 0.0000313021 after 6609 LBFGS steps Proposed step size: 0.0000281635 New energy: -10089.7042421708 LBFGS step = 0.000028164 Function value and RMS = -10089.7042421708 0.0000175028 after 6610 LBFGS steps Proposed step size: 0.0000112402 New energy: -10089.7042422462 LBFGS step = 0.000011240 Function value and RMS = -10089.7042422462 0.0000172509 after 6611 LBFGS steps Proposed step size: 0.0000317758 New energy: -10089.7042421903 LBFGS step = 0.000031776 Function value and RMS = -10089.7042421903 0.0000209338 after 6612 LBFGS steps Proposed step size: 0.0000566883 New energy: -10089.7042421708 LBFGS step = 0.000056688 Function value and RMS = -10089.7042421708 0.0000514411 after 6613 LBFGS steps Proposed step size: 0.0000051086 New energy: -10089.7042421568 LBFGS step = 0.000005109 Function value and RMS = -10089.7042421568 0.0000170577 after 6614 LBFGS steps Proposed step size: 0.0000088398 New energy: -10089.7042422397 LBFGS step = 0.000008840 Function value and RMS = -10089.7042422397 0.0000132430 after 6615 LBFGS steps Proposed step size: 0.0000313627 New energy: -10089.7042422770 LBFGS step = 0.000031363 Function value and RMS = -10089.7042422770 0.0000180193 after 6616 LBFGS steps Proposed step size: 0.0000406354 New energy: -10089.7042421745 LBFGS step = 0.000040635 Function value and RMS = -10089.7042421745 0.0000200256 after 6617 LBFGS steps Proposed step size: 0.0001089039 New energy: -10089.7042421605 LBFGS step = 0.000108904 Function value and RMS = -10089.7042421605 0.0000763603 after 6618 LBFGS steps Proposed step size: 0.0000235872 New energy: -10089.7042422313 LBFGS step = 0.000023587 Function value and RMS = -10089.7042422313 0.0000156916 after 6619 LBFGS steps Proposed step size: 0.0000011200 New energy: -10089.7042422406 LBFGS step = 0.000001120 Function value and RMS = -10089.7042422406 0.0000121317 after 6620 LBFGS steps Proposed step size: 0.0000194944 New energy: -10089.7042422043 LBFGS step = 0.000019494 Function value and RMS = -10089.7042422043 0.0000164882 after 6621 LBFGS steps Proposed step size: 0.0000320963 New energy: -10089.7042422369 LBFGS step = 0.000032096 Function value and RMS = -10089.7042422369 0.0000194170 after 6622 LBFGS steps Proposed step size: 0.0001025950 New energy: -10089.7042421643 LBFGS step = 0.000102595 Function value and RMS = -10089.7042421643 0.0000605304 after 6623 LBFGS steps Proposed step size: 0.0000179360 New energy: -10089.7042422285 LBFGS step = 0.000017936 Function value and RMS = -10089.7042422285 0.0000135555 after 6624 LBFGS steps Proposed step size: 0.0000026825 New energy: -10089.7042422416 LBFGS step = 0.000002682 Function value and RMS = -10089.7042422416 0.0000119579 after 6625 LBFGS steps Proposed step size: 0.0000237127 New energy: -10089.7042422052 LBFGS step = 0.000023713 Function value and RMS = -10089.7042422052 0.0000161349 after 6626 LBFGS steps Proposed step size: 0.0000398773 New energy: -10089.7042422090 LBFGS step = 0.000039877 Function value and RMS = -10089.7042422090 0.0000350124 after 6627 LBFGS steps Proposed step size: 0.0000306533 New energy: -10089.7042422201 LBFGS step = 0.000030653 Function value and RMS = -10089.7042422201 0.0000167328 after 6628 LBFGS steps Proposed step size: 0.0000248012 New energy: -10089.7042422025 LBFGS step = 0.000024801 Function value and RMS = -10089.7042422025 0.0000129055 after 6629 LBFGS steps Proposed step size: 0.0000258301 New energy: -10089.7042421866 LBFGS step = 0.000025830 Function value and RMS = -10089.7042421866 0.0000162490 after 6630 LBFGS steps Proposed step size: 0.0000470369 New energy: -10089.7042421829 LBFGS step = 0.000047037 Function value and RMS = -10089.7042421829 0.0000295240 after 6631 LBFGS steps Proposed step size: 0.0000320294 New energy: -10089.7042422369 LBFGS step = 0.000032029 Function value and RMS = -10089.7042422369 0.0000175875 after 6632 LBFGS steps Proposed step size: 0.0000189735 New energy: -10089.7042422192 LBFGS step = 0.000018973 Function value and RMS = -10089.7042422192 0.0000141376 after 6633 LBFGS steps Proposed step size: 0.0000299609 New energy: -10089.7042422444 LBFGS step = 0.000029961 Function value and RMS = -10089.7042422444 0.0000227566 after 6634 LBFGS steps Proposed step size: 0.0000306058 New energy: -10089.7042421475 LBFGS step = 0.000030606 Function value and RMS = -10089.7042421475 0.0000217898 after 6635 LBFGS steps Proposed step size: 0.0000217849 New energy: -10089.7042422490 LBFGS step = 0.000021785 Function value and RMS = -10089.7042422490 0.0000169053 after 6636 LBFGS steps Proposed step size: 0.0000645705 New energy: -10089.7042422378 LBFGS step = 0.000064570 Function value and RMS = -10089.7042422378 0.0000286613 after 6637 LBFGS steps Proposed step size: 0.0000263431 New energy: -10089.7042421447 LBFGS step = 0.000026343 Function value and RMS = -10089.7042421447 0.0000222620 after 6638 LBFGS steps Proposed step size: 0.0000006869 New energy: -10089.7042422425 LBFGS step = 0.000000687 Function value and RMS = -10089.7042422425 0.0000161594 after 6639 LBFGS steps Proposed step size: 0.0000288265 New energy: -10089.7042421866 LBFGS step = 0.000028827 Function value and RMS = -10089.7042421866 0.0000146141 after 6640 LBFGS steps Proposed step size: 0.0000318118 New energy: -10089.7042423328 LBFGS step = 0.000031812 Function value and RMS = -10089.7042423328 0.0000224690 after 6641 LBFGS steps Proposed step size: 0.0000344179 New energy: -10089.7042421857 LBFGS step = 0.000034418 Function value and RMS = -10089.7042421857 0.0000178101 after 6642 LBFGS steps Proposed step size: 0.0000677378 New energy: -10089.7042422518 LBFGS step = 0.000067738 Function value and RMS = -10089.7042422518 0.0000321758 after 6643 LBFGS steps Proposed step size: 0.0000286094 New energy: -10089.7042422406 LBFGS step = 0.000028609 Function value and RMS = -10089.7042422406 0.0000164202 after 6644 LBFGS steps Proposed step size: 0.0000048822 New energy: -10089.7042422416 LBFGS step = 0.000004882 Function value and RMS = -10089.7042422416 0.0000147563 after 6645 LBFGS steps Proposed step size: 0.0000173869 New energy: -10089.7042423291 LBFGS step = 0.000017387 Function value and RMS = -10089.7042423291 0.0000326618 after 6646 LBFGS steps Proposed step size: 0.0000384269 New energy: -10089.7042422248 LBFGS step = 0.000038427 Function value and RMS = -10089.7042422248 0.0000206566 after 6647 LBFGS steps Proposed step size: 0.0000135979 New energy: -10089.7042421922 LBFGS step = 0.000013598 Function value and RMS = -10089.7042421922 0.0000136315 after 6648 LBFGS steps Proposed step size: 0.0000421261 New energy: -10089.7042422649 LBFGS step = 0.000042126 Function value and RMS = -10089.7042422649 0.0000127328 after 6649 LBFGS steps Proposed step size: 0.0000444175 New energy: -10089.7042422323 LBFGS step = 0.000044418 Function value and RMS = -10089.7042422323 0.0000275406 after 6650 LBFGS steps Proposed step size: 0.0000241019 New energy: -10089.7042422043 LBFGS step = 0.000024102 Function value and RMS = -10089.7042422043 0.0000180863 after 6651 LBFGS steps Proposed step size: 0.0000293780 New energy: -10089.7042422788 LBFGS step = 0.000029378 Function value and RMS = -10089.7042422788 0.0000152439 after 6652 LBFGS steps Proposed step size: 0.0000217499 New energy: -10089.7042422136 LBFGS step = 0.000021750 Function value and RMS = -10089.7042422136 0.0000261252 after 6653 LBFGS steps Proposed step size: 0.0000120653 New energy: -10089.7042422052 LBFGS step = 0.000012065 Function value and RMS = -10089.7042422052 0.0000171416 after 6654 LBFGS steps Proposed step size: 0.0000295512 New energy: -10089.7042422313 LBFGS step = 0.000029551 Function value and RMS = -10089.7042422313 0.0000147643 after 6655 LBFGS steps Proposed step size: 0.0000339364 New energy: -10089.7042422434 LBFGS step = 0.000033936 Function value and RMS = -10089.7042422434 0.0000204339 after 6656 LBFGS steps Proposed step size: 0.0000544601 New energy: -10089.7042422397 LBFGS step = 0.000054460 Function value and RMS = -10089.7042422397 0.0000207058 after 6657 LBFGS steps Proposed step size: 0.0000271912 New energy: -10089.7042422332 LBFGS step = 0.000027191 Function value and RMS = -10089.7042422332 0.0000159926 after 6658 LBFGS steps Proposed step size: 0.0000339942 New energy: -10089.7042422099 LBFGS step = 0.000033994 Function value and RMS = -10089.7042422099 0.0000194215 after 6659 LBFGS steps Proposed step size: 0.0000207422 New energy: -10089.7042422509 LBFGS step = 0.000020742 Function value and RMS = -10089.7042422509 0.0000241249 after 6660 LBFGS steps Proposed step size: 0.0000159935 New energy: -10089.7042422350 LBFGS step = 0.000015994 Function value and RMS = -10089.7042422350 0.0000182462 after 6661 LBFGS steps Proposed step size: 0.0000495611 New energy: -10089.7042423021 LBFGS step = 0.000049561 Function value and RMS = -10089.7042423021 0.0000244324 after 6662 LBFGS steps Proposed step size: 0.0000357655 New energy: -10089.7042422034 LBFGS step = 0.000035766 Function value and RMS = -10089.7042422034 0.0000233688 after 6663 LBFGS steps Proposed step size: 0.0000197832 New energy: -10089.7042422546 LBFGS step = 0.000019783 Function value and RMS = -10089.7042422546 0.0000185943 after 6664 LBFGS steps Proposed step size: 0.0000729564 New energy: -10089.7042422704 LBFGS step = 0.000072956 Function value and RMS = -10089.7042422704 0.0000219242 after 6665 LBFGS steps Proposed step size: 0.0000389222 New energy: -10089.7042421959 LBFGS step = 0.000038922 Function value and RMS = -10089.7042421959 0.0000290296 after 6666 LBFGS steps Proposed step size: 0.0000052728 New energy: -10089.7042422537 LBFGS step = 0.000005273 Function value and RMS = -10089.7042422537 0.0000185188 after 6667 LBFGS steps Proposed step size: 0.0000218512 New energy: -10089.7042423123 LBFGS step = 0.000021851 Function value and RMS = -10089.7042423123 0.0000146031 after 6668 LBFGS steps Proposed step size: 0.0000221141 New energy: -10089.7042423012 LBFGS step = 0.000022114 Function value and RMS = -10089.7042423012 0.0000166265 after 6669 LBFGS steps Proposed step size: 0.0000866821 New energy: -10089.7042422425 LBFGS step = 0.000086682 Function value and RMS = -10089.7042422425 0.0000494376 after 6670 LBFGS steps Proposed step size: 0.0000183038 New energy: -10089.7042423273 LBFGS step = 0.000018304 Function value and RMS = -10089.7042423273 0.0000152129 after 6671 LBFGS steps Proposed step size: 0.0000049087 New energy: -10089.7042422807 LBFGS step = 0.000004909 Function value and RMS = -10089.7042422807 0.0000130914 after 6672 LBFGS steps Proposed step size: 0.0000293683 New energy: -10089.7042422825 LBFGS step = 0.000029368 Function value and RMS = -10089.7042422825 0.0000171013 after 6673 LBFGS steps Proposed step size: 0.0000582490 New energy: -10089.7042422732 LBFGS step = 0.000058249 Function value and RMS = -10089.7042422732 0.0000402938 after 6674 LBFGS steps Proposed step size: 0.0000187396 New energy: -10089.7042422704 LBFGS step = 0.000018740 Function value and RMS = -10089.7042422704 0.0000180565 after 6675 LBFGS steps Proposed step size: 0.0000238428 New energy: -10089.7042422909 LBFGS step = 0.000023843 Function value and RMS = -10089.7042422909 0.0000134496 after 6676 LBFGS steps Proposed step size: 0.0000286274 New energy: -10089.7042422434 LBFGS step = 0.000028627 Function value and RMS = -10089.7042422434 0.0000164329 after 6677 LBFGS steps Proposed step size: 0.0000449987 New energy: -10089.7042423198 LBFGS step = 0.000044999 Function value and RMS = -10089.7042423198 0.0000190585 after 6678 LBFGS steps Proposed step size: 0.0001089029 New energy: -10089.7042422909 LBFGS step = 0.000108903 Function value and RMS = -10089.7042422909 0.0000736083 after 6679 LBFGS steps Proposed step size: 0.0000341226 New energy: -10089.7042423207 LBFGS step = 0.000034123 Function value and RMS = -10089.7042423207 0.0000146166 after 6680 LBFGS steps Proposed step size: 0.0000032667 New energy: -10089.7042422676 LBFGS step = 0.000003267 Function value and RMS = -10089.7042422676 0.0000118574 after 6681 LBFGS steps Proposed step size: 0.0000190990 New energy: -10089.7042422229 LBFGS step = 0.000019099 Function value and RMS = -10089.7042422229 0.0000157231 after 6682 LBFGS steps Proposed step size: 0.0000362849 New energy: -10089.7042422527 LBFGS step = 0.000036285 Function value and RMS = -10089.7042422527 0.0000245943 after 6683 LBFGS steps Proposed step size: 0.0000687363 New energy: -10089.7042423170 LBFGS step = 0.000068736 Function value and RMS = -10089.7042423170 0.0000191036 after 6684 LBFGS steps Proposed step size: 0.0000280856 New energy: -10089.7042422993 LBFGS step = 0.000028086 Function value and RMS = -10089.7042422993 0.0000142559 after 6685 LBFGS steps Proposed step size: 0.0000353331 New energy: -10089.7042422472 LBFGS step = 0.000035333 Function value and RMS = -10089.7042422472 0.0000182076 after 6686 LBFGS steps Proposed step size: 0.0000224051 New energy: -10089.7042422425 LBFGS step = 0.000022405 Function value and RMS = -10089.7042422425 0.0000204314 after 6687 LBFGS steps Proposed step size: 0.0000293424 New energy: -10089.7042422621 LBFGS step = 0.000029342 Function value and RMS = -10089.7042422621 0.0000159407 after 6688 LBFGS steps Proposed step size: 0.0000304468 New energy: -10089.7042422760 LBFGS step = 0.000030447 Function value and RMS = -10089.7042422760 0.0000334695 after 6689 LBFGS steps Proposed step size: 0.0000105669 New energy: -10089.7042422490 LBFGS step = 0.000010567 Function value and RMS = -10089.7042422490 0.0000161463 after 6690 LBFGS steps Proposed step size: 0.0000095105 New energy: -10089.7042423068 LBFGS step = 0.000009511 Function value and RMS = -10089.7042423068 0.0000143062 after 6691 LBFGS steps Proposed step size: 0.0000287177 New energy: -10089.7042422155 LBFGS step = 0.000028718 Function value and RMS = -10089.7042422155 0.0000172896 after 6692 LBFGS steps Proposed step size: 0.0000405426 New energy: -10089.7042422267 LBFGS step = 0.000040543 Function value and RMS = -10089.7042422267 0.0000279481 after 6693 LBFGS steps Proposed step size: 0.0000350751 New energy: -10089.7042422593 LBFGS step = 0.000035075 Function value and RMS = -10089.7042422593 0.0000167104 after 6694 LBFGS steps Proposed step size: 0.0000259083 New energy: -10089.7042422872 LBFGS step = 0.000025908 Function value and RMS = -10089.7042422872 0.0000138702 after 6695 LBFGS steps Proposed step size: 0.0000263203 New energy: -10089.7042423263 LBFGS step = 0.000026320 Function value and RMS = -10089.7042423263 0.0000211443 after 6696 LBFGS steps Proposed step size: 0.0000211556 New energy: -10089.7042422453 LBFGS step = 0.000021156 Function value and RMS = -10089.7042422453 0.0000187424 after 6697 LBFGS steps Proposed step size: 0.0000192437 New energy: -10089.7042423254 LBFGS step = 0.000019244 Function value and RMS = -10089.7042423254 0.0000157201 after 6698 LBFGS steps Proposed step size: 0.0000400027 New energy: -10089.7042422527 LBFGS step = 0.000040003 Function value and RMS = -10089.7042422527 0.0000235966 after 6699 LBFGS steps Proposed step size: 0.0000234246 New energy: -10089.7042423086 LBFGS step = 0.000023425 Function value and RMS = -10089.7042423086 0.0000180188 after 6700 LBFGS steps Proposed step size: 0.0000165368 New energy: -10089.7042423207 LBFGS step = 0.000016537 Function value and RMS = -10089.7042423207 0.0000154914 after 6701 LBFGS steps Proposed step size: 0.0000374474 New energy: -10089.7042422229 LBFGS step = 0.000037447 Function value and RMS = -10089.7042422229 0.0000194189 after 6702 LBFGS steps Proposed step size: 0.0000310066 New energy: -10089.7042422695 LBFGS step = 0.000031007 Function value and RMS = -10089.7042422695 0.0000210346 after 6703 LBFGS steps Proposed step size: 0.0000108991 New energy: -10089.7042422676 LBFGS step = 0.000010899 Function value and RMS = -10089.7042422676 0.0000157997 after 6704 LBFGS steps Proposed step size: 0.0000277075 New energy: -10089.7042422993 LBFGS step = 0.000027707 Function value and RMS = -10089.7042422993 0.0000169760 after 6705 LBFGS steps Proposed step size: 0.0000172119 New energy: -10089.7042422900 LBFGS step = 0.000017212 Function value and RMS = -10089.7042422900 0.0000190007 after 6706 LBFGS steps Proposed step size: 0.0000177672 New energy: -10089.7042422993 LBFGS step = 0.000017767 Function value and RMS = -10089.7042422993 0.0000165968 after 6707 LBFGS steps Proposed step size: 0.0000558133 New energy: -10089.7042423217 LBFGS step = 0.000055813 Function value and RMS = -10089.7042423217 0.0000291963 after 6708 LBFGS steps Proposed step size: 0.0000161382 New energy: -10089.7042423049 LBFGS step = 0.000016138 Function value and RMS = -10089.7042423049 0.0000179504 after 6709 LBFGS steps Proposed step size: 0.0000023230 New energy: -10089.7042422397 LBFGS step = 0.000002323 Function value and RMS = -10089.7042422397 0.0000153909 after 6710 LBFGS steps Proposed step size: 0.0000291900 New energy: -10089.7042423179 LBFGS step = 0.000029190 Function value and RMS = -10089.7042423179 0.0000192400 after 6711 LBFGS steps Proposed step size: 0.0000458214 New energy: -10089.7042423002 LBFGS step = 0.000045821 Function value and RMS = -10089.7042423002 0.0000382069 after 6712 LBFGS steps Proposed step size: 0.0000024971 New energy: -10089.7042422956 LBFGS step = 0.000002497 Function value and RMS = -10089.7042422956 0.0000162756 after 6713 LBFGS steps Proposed step size: 0.0000152241 New energy: -10089.7042423626 LBFGS step = 0.000015224 Function value and RMS = -10089.7042423626 0.0000110455 after 6714 LBFGS steps Proposed step size: 0.0000253943 New energy: -10089.7042422984 LBFGS step = 0.000025394 Function value and RMS = -10089.7042422984 0.0000150912 after 6715 LBFGS steps Proposed step size: 0.0000327287 New energy: -10089.7042422723 LBFGS step = 0.000032729 Function value and RMS = -10089.7042422723 0.0000168603 after 6716 LBFGS steps Proposed step size: 0.0000715692 New energy: -10089.7042423459 LBFGS step = 0.000071569 Function value and RMS = -10089.7042423459 0.0000649735 after 6717 LBFGS steps Proposed step size: 0.0000136446 New energy: -10089.7042423012 LBFGS step = 0.000013645 Function value and RMS = -10089.7042423012 0.0000139900 after 6718 LBFGS steps Proposed step size: 0.0000028886 New energy: -10089.7042423552 LBFGS step = 0.000002889 Function value and RMS = -10089.7042423552 0.0000107945 after 6719 LBFGS steps Proposed step size: 0.0000107588 New energy: -10089.7042422350 LBFGS step = 0.000010759 Function value and RMS = -10089.7042422350 0.0000153926 after 6720 LBFGS steps Proposed step size: 0.0000259159 New energy: -10089.7042422704 LBFGS step = 0.000025916 Function value and RMS = -10089.7042422704 0.0000244243 after 6721 LBFGS steps Proposed step size: 0.0000478729 New energy: -10089.7042422369 LBFGS step = 0.000047873 Function value and RMS = -10089.7042422369 0.0000182775 after 6722 LBFGS steps Proposed step size: 0.0000367629 New energy: -10089.7042423319 LBFGS step = 0.000036763 Function value and RMS = -10089.7042423319 0.0000146270 after 6723 LBFGS steps Proposed step size: 0.0000537058 New energy: -10089.7042422695 LBFGS step = 0.000053706 Function value and RMS = -10089.7042422695 0.0000276030 after 6724 LBFGS steps Proposed step size: 0.0000176025 New energy: -10089.7042423217 LBFGS step = 0.000017603 Function value and RMS = -10089.7042423217 0.0000184864 after 6725 LBFGS steps Proposed step size: 0.0000052512 New energy: -10089.7042422844 LBFGS step = 0.000005251 Function value and RMS = -10089.7042422844 0.0000158893 after 6726 LBFGS steps Proposed step size: 0.0000260095 New energy: -10089.7042423068 LBFGS step = 0.000026010 Function value and RMS = -10089.7042423068 0.0000183021 after 6727 LBFGS steps Proposed step size: 0.0000451685 New energy: -10089.7042422844 LBFGS step = 0.000045169 Function value and RMS = -10089.7042422844 0.0000345072 after 6728 LBFGS steps Proposed step size: 0.0000103976 New energy: -10089.7042423422 LBFGS step = 0.000010398 Function value and RMS = -10089.7042423422 0.0000186696 after 6729 LBFGS steps Proposed step size: 0.0000295200 New energy: -10089.7042422621 LBFGS step = 0.000029520 Function value and RMS = -10089.7042422621 0.0000133856 after 6730 LBFGS steps Proposed step size: 0.0000248180 New energy: -10089.7042423515 LBFGS step = 0.000024818 Function value and RMS = -10089.7042423515 0.0000157924 after 6731 LBFGS steps Proposed step size: 0.0000453824 New energy: -10089.7042423487 LBFGS step = 0.000045382 Function value and RMS = -10089.7042423487 0.0000224904 after 6732 LBFGS steps Proposed step size: 0.0000888721 New energy: -10089.7042423626 LBFGS step = 0.000088872 Function value and RMS = -10089.7042423626 0.0000382367 after 6733 LBFGS steps Proposed step size: 0.0000132548 New energy: -10089.7042423403 LBFGS step = 0.000013255 Function value and RMS = -10089.7042423403 0.0000135545 after 6734 LBFGS steps Proposed step size: 0.0000031246 New energy: -10089.7042423710 LBFGS step = 0.000003125 Function value and RMS = -10089.7042423710 0.0000134966 after 6735 LBFGS steps Proposed step size: 0.0000164427 New energy: -10089.7042423384 LBFGS step = 0.000016443 Function value and RMS = -10089.7042423384 0.0000172869 after 6736 LBFGS steps Proposed step size: 0.0000549478 New energy: -10089.7042422779 LBFGS step = 0.000054948 Function value and RMS = -10089.7042422779 0.0000350661 after 6737 LBFGS steps Proposed step size: 0.0000529528 New energy: -10089.7042423133 LBFGS step = 0.000052953 Function value and RMS = -10089.7042423133 0.0000173411 after 6738 LBFGS steps Proposed step size: 0.0000290487 New energy: -10089.7042424064 LBFGS step = 0.000029049 Function value and RMS = -10089.7042424064 0.0000127827 after 6739 LBFGS steps Proposed step size: 0.0000423049 New energy: -10089.7042423338 LBFGS step = 0.000042305 Function value and RMS = -10089.7042423338 0.0000165986 after 6740 LBFGS steps Proposed step size: 0.0000417792 New energy: -10089.7042422807 LBFGS step = 0.000041779 Function value and RMS = -10089.7042422807 0.0000294642 after 6741 LBFGS steps Proposed step size: 0.0000136979 New energy: -10089.7042423710 LBFGS step = 0.000013698 Function value and RMS = -10089.7042423710 0.0000176284 after 6742 LBFGS steps Proposed step size: 0.0000197156 New energy: -10089.7042423831 LBFGS step = 0.000019716 Function value and RMS = -10089.7042423831 0.0000134080 after 6743 LBFGS steps Proposed step size: 0.0000173572 New energy: -10089.7042423803 LBFGS step = 0.000017357 Function value and RMS = -10089.7042423803 0.0000147981 after 6744 LBFGS steps Proposed step size: 0.0000519179 New energy: -10089.7042423701 LBFGS step = 0.000051918 Function value and RMS = -10089.7042423701 0.0000326363 after 6745 LBFGS steps Proposed step size: 0.0000315790 New energy: -10089.7042423524 LBFGS step = 0.000031579 Function value and RMS = -10089.7042423524 0.0000139942 after 6746 LBFGS steps Proposed step size: 0.0000100590 New energy: -10089.7042422695 LBFGS step = 0.000010059 Function value and RMS = -10089.7042422695 0.0000119527 after 6747 LBFGS steps Proposed step size: 0.0000266571 New energy: -10089.7042423282 LBFGS step = 0.000026657 Function value and RMS = -10089.7042423282 0.0000162820 after 6748 LBFGS steps Proposed step size: 0.0000375560 New energy: -10089.7042423440 LBFGS step = 0.000037556 Function value and RMS = -10089.7042423440 0.0000321536 after 6749 LBFGS steps Proposed step size: 0.0000073977 New energy: -10089.7042423282 LBFGS step = 0.000007398 Function value and RMS = -10089.7042423282 0.0000161343 after 6750 LBFGS steps Proposed step size: 0.0000162356 New energy: -10089.7042423552 LBFGS step = 0.000016236 Function value and RMS = -10089.7042423552 0.0000125034 after 6751 LBFGS steps Proposed step size: 0.0000182859 New energy: -10089.7042422974 LBFGS step = 0.000018286 Function value and RMS = -10089.7042422974 0.0000150605 after 6752 LBFGS steps Proposed step size: 0.0000409412 New energy: -10089.7042423515 LBFGS step = 0.000040941 Function value and RMS = -10089.7042423515 0.0000173661 after 6753 LBFGS steps Proposed step size: 0.0000977946 New energy: -10089.7042423375 LBFGS step = 0.000097795 Function value and RMS = -10089.7042423375 0.0000746357 after 6754 LBFGS steps Proposed step size: 0.0000307008 New energy: -10089.7042423366 LBFGS step = 0.000030701 Function value and RMS = -10089.7042423366 0.0000138379 after 6755 LBFGS steps Proposed step size: 0.0000013140 New energy: -10089.7042424101 LBFGS step = 0.000001314 Function value and RMS = -10089.7042424101 0.0000109489 after 6756 LBFGS steps Proposed step size: 0.0000229357 New energy: -10089.7042423366 LBFGS step = 0.000022936 Function value and RMS = -10089.7042423366 0.0000146258 after 6757 LBFGS steps Proposed step size: 0.0000347278 New energy: -10089.7042423692 LBFGS step = 0.000034728 Function value and RMS = -10089.7042423692 0.0000172721 after 6758 LBFGS steps Proposed step size: 0.0001009310 New energy: -10089.7042423096 LBFGS step = 0.000100931 Function value and RMS = -10089.7042423096 0.0000612572 after 6759 LBFGS steps Proposed step size: 0.0000217469 New energy: -10089.7042422853 LBFGS step = 0.000021747 Function value and RMS = -10089.7042422853 0.0000127197 after 6760 LBFGS steps Proposed step size: 0.0000014291 New energy: -10089.7042423710 LBFGS step = 0.000001429 Function value and RMS = -10089.7042423710 0.0000109880 after 6761 LBFGS steps Proposed step size: 0.0000210436 New energy: -10089.7042423757 LBFGS step = 0.000021044 Function value and RMS = -10089.7042423757 0.0000150581 after 6762 LBFGS steps Proposed step size: 0.0000333636 New energy: -10089.7042423245 LBFGS step = 0.000033364 Function value and RMS = -10089.7042423245 0.0000224818 after 6763 LBFGS steps Proposed step size: 0.0000595218 New energy: -10089.7042423841 LBFGS step = 0.000059522 Function value and RMS = -10089.7042423841 0.0000230527 after 6764 LBFGS steps Proposed step size: 0.0000119702 New energy: -10089.7042423822 LBFGS step = 0.000011970 Function value and RMS = -10089.7042423822 0.0000129817 after 6765 LBFGS steps Proposed step size: 0.0000156172 New energy: -10089.7042423021 LBFGS step = 0.000015617 Function value and RMS = -10089.7042423021 0.0000157258 after 6766 LBFGS steps Proposed step size: 0.0000221115 New energy: -10089.7042423962 LBFGS step = 0.000022112 Function value and RMS = -10089.7042423962 0.0000191514 after 6767 LBFGS steps Proposed step size: 0.0000626021 New energy: -10089.7042423589 LBFGS step = 0.000062602 Function value and RMS = -10089.7042423589 0.0000352260 after 6768 LBFGS steps Proposed step size: 0.0000170684 New energy: -10089.7042423394 LBFGS step = 0.000017068 Function value and RMS = -10089.7042423394 0.0000149339 after 6769 LBFGS steps Proposed step size: 0.0000078890 New energy: -10089.7042423459 LBFGS step = 0.000007889 Function value and RMS = -10089.7042423459 0.0000138213 after 6770 LBFGS steps Proposed step size: 0.0000219920 New energy: -10089.7042423394 LBFGS step = 0.000021992 Function value and RMS = -10089.7042423394 0.0000172596 after 6771 LBFGS steps Proposed step size: 0.0000486824 New energy: -10089.7042423701 LBFGS step = 0.000048682 Function value and RMS = -10089.7042423701 0.0000367311 after 6772 LBFGS steps Proposed step size: 0.0000234395 New energy: -10089.7042423198 LBFGS step = 0.000023439 Function value and RMS = -10089.7042423198 0.0000175084 after 6773 LBFGS steps Proposed step size: 0.0000235057 New energy: -10089.7042423477 LBFGS step = 0.000023506 Function value and RMS = -10089.7042423477 0.0000134936 after 6774 LBFGS steps Proposed step size: 0.0000255348 New energy: -10089.7042423105 LBFGS step = 0.000025535 Function value and RMS = -10089.7042423105 0.0000167262 after 6775 LBFGS steps Proposed step size: 0.0000461372 New energy: -10089.7042423142 LBFGS step = 0.000046137 Function value and RMS = -10089.7042423142 0.0000295232 after 6776 LBFGS steps Proposed step size: 0.0000397343 New energy: -10089.7042423701 LBFGS step = 0.000039734 Function value and RMS = -10089.7042423701 0.0000167082 after 6777 LBFGS steps Proposed step size: 0.0000173592 New energy: -10089.7042423943 LBFGS step = 0.000017359 Function value and RMS = -10089.7042423943 0.0000132930 after 6778 LBFGS steps Proposed step size: 0.0000266338 New energy: -10089.7042423915 LBFGS step = 0.000026634 Function value and RMS = -10089.7042423915 0.0000216760 after 6779 LBFGS steps Proposed step size: 0.0000278787 New energy: -10089.7042423962 LBFGS step = 0.000027879 Function value and RMS = -10089.7042423962 0.0000210433 after 6780 LBFGS steps Proposed step size: 0.0000217325 New energy: -10089.7042423412 LBFGS step = 0.000021732 Function value and RMS = -10089.7042423412 0.0000155537 after 6781 LBFGS steps Proposed step size: 0.0000537017 New energy: -10089.7042424008 LBFGS step = 0.000053702 Function value and RMS = -10089.7042424008 0.0000204368 after 6782 LBFGS steps Proposed step size: 0.0000246633 New energy: -10089.7042423645 LBFGS step = 0.000024663 Function value and RMS = -10089.7042423645 0.0000257867 after 6783 LBFGS steps Proposed step size: 0.0000071286 New energy: -10089.7042423664 LBFGS step = 0.000007129 Function value and RMS = -10089.7042423664 0.0000193270 after 6784 LBFGS steps Proposed step size: 0.0000460116 New energy: -10089.7042423701 LBFGS step = 0.000046012 Function value and RMS = -10089.7042423701 0.0000157025 after 6785 LBFGS steps Proposed step size: 0.0000255663 New energy: -10089.7042423934 LBFGS step = 0.000025566 Function value and RMS = -10089.7042423934 0.0000211775 after 6786 LBFGS steps Proposed step size: 0.0000286567 New energy: -10089.7042423282 LBFGS step = 0.000028657 Function value and RMS = -10089.7042423282 0.0000189914 after 6787 LBFGS steps Proposed step size: 0.0000900614 New energy: -10089.7042423477 LBFGS step = 0.000090061 Function value and RMS = -10089.7042423477 0.0000524559 after 6788 LBFGS steps Proposed step size: 0.0000072472 New energy: -10089.7042423366 LBFGS step = 0.000007247 Function value and RMS = -10089.7042423366 0.0000147924 after 6789 LBFGS steps Proposed step size: 0.0000075601 New energy: -10089.7042423347 LBFGS step = 0.000007560 Function value and RMS = -10089.7042423347 0.0000122941 after 6790 LBFGS steps Proposed step size: 0.0000166714 New energy: -10089.7042423608 LBFGS step = 0.000016671 Function value and RMS = -10089.7042423608 0.0000173467 after 6791 LBFGS steps Proposed step size: 0.0000697087 New energy: -10089.7042423505 LBFGS step = 0.000069709 Function value and RMS = -10089.7042423505 0.0000526144 after 6792 LBFGS steps Proposed step size: 0.0000009959 New energy: -10089.7042423785 LBFGS step = 0.000000996 Function value and RMS = -10089.7042423785 0.0000171938 after 6793 LBFGS steps Proposed step size: 0.0000211148 New energy: -10089.7042424064 LBFGS step = 0.000021115 Function value and RMS = -10089.7042424064 0.0000116900 after 6794 LBFGS steps Proposed step size: 0.0000447508 New energy: -10089.7042423859 LBFGS step = 0.000044751 Function value and RMS = -10089.7042423859 0.0000158526 after 6795 LBFGS steps Proposed step size: 0.0000438747 New energy: -10089.7042423431 LBFGS step = 0.000043875 Function value and RMS = -10089.7042423431 0.0000185501 after 6796 LBFGS steps Proposed step size: 0.0000894505 New energy: -10089.7042423589 LBFGS step = 0.000089451 Function value and RMS = -10089.7042423589 0.0000605069 after 6797 LBFGS steps Proposed step size: 0.0000056024 New energy: -10089.7042424949 LBFGS step = 0.000005602 Function value and RMS = -10089.7042424949 0.0000160283 after 6798 LBFGS steps Proposed step size: 0.0000094857 New energy: -10089.7042423859 LBFGS step = 0.000009486 Function value and RMS = -10089.7042423859 0.0000116332 after 6799 LBFGS steps Proposed step size: 0.0000081371 New energy: -10089.7042424148 LBFGS step = 0.000008137 Function value and RMS = -10089.7042424148 0.0000156997 after 6800 LBFGS steps Proposed step size: 0.0000335033 New energy: -10089.7042424018 LBFGS step = 0.000033503 Function value and RMS = -10089.7042424018 0.0000206146 after 6801 LBFGS steps Proposed step size: 0.0001013172 New energy: -10089.7042423543 LBFGS step = 0.000101317 Function value and RMS = -10089.7042423543 0.0000455400 after 6802 LBFGS steps Proposed step size: 0.0000116109 New energy: -10089.7042423822 LBFGS step = 0.000011611 Function value and RMS = -10089.7042423822 0.0000148960 after 6803 LBFGS steps Proposed step size: 0.0000158828 New energy: -10089.7042423515 LBFGS step = 0.000015883 Function value and RMS = -10089.7042423515 0.0000146682 after 6804 LBFGS steps Proposed step size: 0.0000364947 New energy: -10089.7042423971 LBFGS step = 0.000036495 Function value and RMS = -10089.7042423971 0.0000191927 after 6805 LBFGS steps Proposed step size: 0.0000669955 New energy: -10089.7042423924 LBFGS step = 0.000066996 Function value and RMS = -10089.7042423924 0.0000472754 after 6806 LBFGS steps Proposed step size: 0.0000249893 New energy: -10089.7042423626 LBFGS step = 0.000024989 Function value and RMS = -10089.7042423626 0.0000191052 after 6807 LBFGS steps Proposed step size: 0.0000156470 New energy: -10089.7042423636 LBFGS step = 0.000015647 Function value and RMS = -10089.7042423636 0.0000141591 after 6808 LBFGS steps Proposed step size: 0.0000250010 New energy: -10089.7042423692 LBFGS step = 0.000025001 Function value and RMS = -10089.7042423692 0.0000169714 after 6809 LBFGS steps Proposed step size: 0.0000492672 New energy: -10089.7042423720 LBFGS step = 0.000049267 Function value and RMS = -10089.7042423720 0.0000207882 after 6810 LBFGS steps Proposed step size: 0.0001135707 New energy: -10089.7042423533 LBFGS step = 0.000113571 Function value and RMS = -10089.7042423533 0.0000593828 after 6811 LBFGS steps Proposed step size: 0.0000101443 New energy: -10089.7042424148 LBFGS step = 0.000010144 Function value and RMS = -10089.7042424148 0.0000153715 after 6812 LBFGS steps Proposed step size: 0.0000037166 New energy: -10089.7042423729 LBFGS step = 0.000003717 Function value and RMS = -10089.7042423729 0.0000135973 after 6813 LBFGS steps Proposed step size: 0.0000285176 New energy: -10089.7042423626 LBFGS step = 0.000028518 Function value and RMS = -10089.7042423626 0.0000179654 after 6814 LBFGS steps Proposed step size: 0.0000608758 New energy: -10089.7042424474 LBFGS step = 0.000060876 Function value and RMS = -10089.7042424474 0.0000285129 after 6815 LBFGS steps Proposed step size: 0.0000948159 New energy: -10089.7042423496 LBFGS step = 0.000094816 Function value and RMS = -10089.7042423496 0.0000241426 after 6816 LBFGS steps Proposed step size: 0.0000282298 New energy: -10089.7042423980 LBFGS step = 0.000028230 Function value and RMS = -10089.7042423980 0.0000157473 after 6817 LBFGS steps Proposed step size: 0.0000453959 New energy: -10089.7042423729 LBFGS step = 0.000045396 Function value and RMS = -10089.7042423729 0.0000209046 after 6818 LBFGS steps Proposed step size: 0.0000314854 New energy: -10089.7042424139 LBFGS step = 0.000031485 Function value and RMS = -10089.7042424139 0.0000249611 after 6819 LBFGS steps Proposed step size: 0.0000356292 New energy: -10089.7042424260 LBFGS step = 0.000035629 Function value and RMS = -10089.7042424260 0.0000201144 after 6820 LBFGS steps Proposed step size: 0.0000957763 New energy: -10089.7042424195 LBFGS step = 0.000095776 Function value and RMS = -10089.7042424195 0.0000368438 after 6821 LBFGS steps Proposed step size: 0.0000390980 New energy: -10089.7042424120 LBFGS step = 0.000039098 Function value and RMS = -10089.7042424120 0.0000222013 after 6822 LBFGS steps Proposed step size: 0.0000015422 New energy: -10089.7042423664 LBFGS step = 0.000001542 Function value and RMS = -10089.7042423664 0.0000169277 after 6823 LBFGS steps Proposed step size: 0.0000409102 New energy: -10089.7042424744 LBFGS step = 0.000040910 Function value and RMS = -10089.7042424744 0.0000199868 after 6824 LBFGS steps Proposed step size: 0.0000743500 New energy: -10089.7042423850 LBFGS step = 0.000074350 Function value and RMS = -10089.7042423850 0.0000385363 after 6825 LBFGS steps Proposed step size: 0.0000096072 New energy: -10089.7042423431 LBFGS step = 0.000009607 Function value and RMS = -10089.7042423431 0.0000196295 after 6826 LBFGS steps Proposed step size: 0.0000385615 New energy: -10089.7042424064 LBFGS step = 0.000038562 Function value and RMS = -10089.7042424064 0.0000146698 after 6827 LBFGS steps Proposed step size: 0.0000478848 New energy: -10089.7042424046 LBFGS step = 0.000047885 Function value and RMS = -10089.7042424046 0.0000191163 after 6828 LBFGS steps Proposed step size: 0.0000685352 New energy: -10089.7042423766 LBFGS step = 0.000068535 Function value and RMS = -10089.7042423766 0.0000207684 after 6829 LBFGS steps Proposed step size: 0.0001696465 New energy: -10089.7042424325 LBFGS step = 0.000169647 Function value and RMS = -10089.7042424325 0.0001238018 after 6830 LBFGS steps Proposed step size: 0.0000650108 New energy: -10089.7042424493 LBFGS step = 0.000065011 Function value and RMS = -10089.7042424493 0.0000172960 after 6831 LBFGS steps Proposed step size: 0.0000018016 New energy: -10089.7042424195 LBFGS step = 0.000001802 Function value and RMS = -10089.7042424195 0.0000127495 after 6832 LBFGS steps Proposed step size: 0.0000283685 New energy: -10089.7042424064 LBFGS step = 0.000028368 Function value and RMS = -10089.7042424064 0.0000150509 after 6833 LBFGS steps Proposed step size: 0.0000457588 New energy: -10089.7042423915 LBFGS step = 0.000045759 Function value and RMS = -10089.7042423915 0.0000199206 after 6834 LBFGS steps Proposed step size: 0.0001355900 New energy: -10089.7042424185 LBFGS step = 0.000135590 Function value and RMS = -10089.7042424185 0.0000365377 after 6835 LBFGS steps Proposed step size: 0.0000069622 New energy: -10089.7042424167 LBFGS step = 0.000006962 Function value and RMS = -10089.7042424167 0.0000161428 after 6836 LBFGS steps Proposed step size: 0.0000038189 New energy: -10089.7042424409 LBFGS step = 0.000003819 Function value and RMS = -10089.7042424409 0.0000154950 after 6837 LBFGS steps Proposed step size: 0.0000289691 New energy: -10089.7042424297 LBFGS step = 0.000028969 Function value and RMS = -10089.7042424297 0.0000210052 after 6838 LBFGS steps Proposed step size: 0.0000650240 New energy: -10089.7042424120 LBFGS step = 0.000065024 Function value and RMS = -10089.7042424120 0.0000325032 after 6839 LBFGS steps Proposed step size: 0.0000235011 New energy: -10089.7042425117 LBFGS step = 0.000023501 Function value and RMS = -10089.7042425117 0.0000165236 after 6840 LBFGS steps Proposed step size: 0.0000380215 New energy: -10089.7042424576 LBFGS step = 0.000038021 Function value and RMS = -10089.7042424576 0.0000157732 after 6841 LBFGS steps Proposed step size: 0.0000350408 New energy: -10089.7042423356 LBFGS step = 0.000035041 Function value and RMS = -10089.7042423356 0.0000186901 after 6842 LBFGS steps Proposed step size: 0.0000936488 New energy: -10089.7042425415 LBFGS step = 0.000093649 Function value and RMS = -10089.7042425415 0.0000514687 after 6843 LBFGS steps Proposed step size: 0.0000155750 New energy: -10089.7042424921 LBFGS step = 0.000015575 Function value and RMS = -10089.7042424921 0.0000165884 after 6844 LBFGS steps Proposed step size: 0.0000013033 New energy: -10089.7042424390 LBFGS step = 0.000001303 Function value and RMS = -10089.7042424390 0.0000135252 after 6845 LBFGS steps Proposed step size: 0.0000174479 New energy: -10089.7042423999 LBFGS step = 0.000017448 Function value and RMS = -10089.7042423999 0.0000175390 after 6846 LBFGS steps Proposed step size: 0.0000455749 New energy: -10089.7042423794 LBFGS step = 0.000045575 Function value and RMS = -10089.7042423794 0.0000229939 after 6847 LBFGS steps Proposed step size: 0.0001003408 New energy: -10089.7042424316 LBFGS step = 0.000100341 Function value and RMS = -10089.7042424316 0.0000417128 after 6848 LBFGS steps Proposed step size: 0.0000128220 New energy: -10089.7042424390 LBFGS step = 0.000012822 Function value and RMS = -10089.7042424390 0.0000152039 after 6849 LBFGS steps Proposed step size: 0.0000134363 New energy: -10089.7042424735 LBFGS step = 0.000013436 Function value and RMS = -10089.7042424735 0.0000146135 after 6850 LBFGS steps Proposed step size: 0.0000313029 New energy: -10089.7042423896 LBFGS step = 0.000031303 Function value and RMS = -10089.7042423896 0.0000187611 after 6851 LBFGS steps Proposed step size: 0.0000579762 New energy: -10089.7042424139 LBFGS step = 0.000057976 Function value and RMS = -10089.7042424139 0.0000296009 after 6852 LBFGS steps Proposed step size: 0.0000630667 New energy: -10089.7042424614 LBFGS step = 0.000063067 Function value and RMS = -10089.7042424614 0.0000200237 after 6853 LBFGS steps Proposed step size: 0.0000136423 New energy: -10089.7042424642 LBFGS step = 0.000013642 Function value and RMS = -10089.7042424642 0.0000138214 after 6854 LBFGS steps Proposed step size: 0.0000214735 New energy: -10089.7042424399 LBFGS step = 0.000021473 Function value and RMS = -10089.7042424399 0.0000200409 after 6855 LBFGS steps Proposed step size: 0.0000259768 New energy: -10089.7042424548 LBFGS step = 0.000025977 Function value and RMS = -10089.7042424548 0.0000216737 after 6856 LBFGS steps Proposed step size: 0.0000340678 New energy: -10089.7042424763 LBFGS step = 0.000034068 Function value and RMS = -10089.7042424763 0.0000185501 after 6857 LBFGS steps Proposed step size: 0.0000754954 New energy: -10089.7042424185 LBFGS step = 0.000075495 Function value and RMS = -10089.7042424185 0.0000371656 after 6858 LBFGS steps Proposed step size: 0.0000248761 New energy: -10089.7042423924 LBFGS step = 0.000024876 Function value and RMS = -10089.7042423924 0.0000171598 after 6859 LBFGS steps Proposed step size: 0.0000034577 New energy: -10089.7042424483 LBFGS step = 0.000003458 Function value and RMS = -10089.7042424483 0.0000155256 after 6860 LBFGS steps Proposed step size: 0.0000336655 New energy: -10089.7042424567 LBFGS step = 0.000033665 Function value and RMS = -10089.7042424567 0.0000183824 after 6861 LBFGS steps Proposed step size: 0.0000533682 New energy: -10089.7042424269 LBFGS step = 0.000053368 Function value and RMS = -10089.7042424269 0.0000468247 after 6862 LBFGS steps Proposed step size: 0.0000011227 New energy: -10089.7042425005 LBFGS step = 0.000001123 Function value and RMS = -10089.7042425005 0.0000172089 after 6863 LBFGS steps Proposed step size: 0.0000133658 New energy: -10089.7042424595 LBFGS step = 0.000013366 Function value and RMS = -10089.7042424595 0.0000117082 after 6864 LBFGS steps Proposed step size: 0.0000366739 New energy: -10089.7042424511 LBFGS step = 0.000036674 Function value and RMS = -10089.7042424511 0.0000166050 after 6865 LBFGS steps Proposed step size: 0.0000381837 New energy: -10089.7042424902 LBFGS step = 0.000038184 Function value and RMS = -10089.7042424902 0.0000179182 after 6866 LBFGS steps Proposed step size: 0.0000896114 New energy: -10089.7042424493 LBFGS step = 0.000089611 Function value and RMS = -10089.7042424493 0.0000532984 after 6867 LBFGS steps Proposed step size: 0.0000271544 New energy: -10089.7042425042 LBFGS step = 0.000027154 Function value and RMS = -10089.7042425042 0.0000173255 after 6868 LBFGS steps Proposed step size: 0.0000039749 New energy: -10089.7042424111 LBFGS step = 0.000003975 Function value and RMS = -10089.7042424111 0.0000129136 after 6869 LBFGS steps Proposed step size: 0.0000214427 New energy: -10089.7042424437 LBFGS step = 0.000021443 Function value and RMS = -10089.7042424437 0.0000160262 after 6870 LBFGS steps Proposed step size: 0.0000417973 New energy: -10089.7042424819 LBFGS step = 0.000041797 Function value and RMS = -10089.7042424819 0.0000301202 after 6871 LBFGS steps Proposed step size: 0.0000541296 New energy: -10089.7042424241 LBFGS step = 0.000054130 Function value and RMS = -10089.7042424241 0.0000165717 after 6872 LBFGS steps Proposed step size: 0.0000388691 New energy: -10089.7042424213 LBFGS step = 0.000038869 Function value and RMS = -10089.7042424213 0.0000130261 after 6873 LBFGS steps Proposed step size: 0.0000479608 New energy: -10089.7042424548 LBFGS step = 0.000047961 Function value and RMS = -10089.7042424548 0.0000240726 after 6874 LBFGS steps Proposed step size: 0.0000426719 New energy: -10089.7042424735 LBFGS step = 0.000042672 Function value and RMS = -10089.7042424735 0.0000208501 after 6875 LBFGS steps Proposed step size: 0.0000090786 New energy: -10089.7042425042 LBFGS step = 0.000009079 Function value and RMS = -10089.7042425042 0.0000150844 after 6876 LBFGS steps Proposed step size: 0.0000348339 New energy: -10089.7042424548 LBFGS step = 0.000034834 Function value and RMS = -10089.7042424548 0.0000203549 after 6877 LBFGS steps Proposed step size: 0.0000323144 New energy: -10089.7042424455 LBFGS step = 0.000032314 Function value and RMS = -10089.7042424455 0.0000277095 after 6878 LBFGS steps Proposed step size: 0.0000060256 New energy: -10089.7042424288 LBFGS step = 0.000006026 Function value and RMS = -10089.7042424288 0.0000167869 after 6879 LBFGS steps Proposed step size: 0.0000359765 New energy: -10089.7042424949 LBFGS step = 0.000035976 Function value and RMS = -10089.7042424949 0.0000135199 after 6880 LBFGS steps Proposed step size: 0.0000284184 New energy: -10089.7042425238 LBFGS step = 0.000028418 Function value and RMS = -10089.7042425238 0.0000154873 after 6881 LBFGS steps Proposed step size: 0.0000758346 New energy: -10089.7042424753 LBFGS step = 0.000075835 Function value and RMS = -10089.7042424753 0.0000274103 after 6882 LBFGS steps Proposed step size: 0.0000627991 New energy: -10089.7042424651 LBFGS step = 0.000062799 Function value and RMS = -10089.7042424651 0.0000249270 after 6883 LBFGS steps Proposed step size: 0.0000114394 New energy: -10089.7042424940 LBFGS step = 0.000011439 Function value and RMS = -10089.7042424940 0.0000123544 after 6884 LBFGS steps Proposed step size: 0.0000041707 New energy: -10089.7042424809 LBFGS step = 0.000004171 Function value and RMS = -10089.7042424809 0.0000132866 after 6885 LBFGS steps Proposed step size: 0.0000152220 New energy: -10089.7042424968 LBFGS step = 0.000015222 Function value and RMS = -10089.7042424968 0.0000181889 after 6886 LBFGS steps Proposed step size: 0.0000570740 New energy: -10089.7042424986 LBFGS step = 0.000057074 Function value and RMS = -10089.7042424986 0.0000294391 after 6887 LBFGS steps Proposed step size: 0.0000364395 New energy: -10089.7042424921 LBFGS step = 0.000036439 Function value and RMS = -10089.7042424921 0.0000163740 after 6888 LBFGS steps Proposed step size: 0.0000307399 New energy: -10089.7042425452 LBFGS step = 0.000030740 Function value and RMS = -10089.7042425452 0.0000140216 after 6889 LBFGS steps Proposed step size: 0.0000367579 New energy: -10089.7042424455 LBFGS step = 0.000036758 Function value and RMS = -10089.7042424455 0.0000171984 after 6890 LBFGS steps Proposed step size: 0.0000497001 New energy: -10089.7042424912 LBFGS step = 0.000049700 Function value and RMS = -10089.7042424912 0.0000257406 after 6891 LBFGS steps Proposed step size: 0.0000297957 New energy: -10089.7042424437 LBFGS step = 0.000029796 Function value and RMS = -10089.7042424437 0.0000166726 after 6892 LBFGS steps Proposed step size: 0.0000152094 New energy: -10089.7042424269 LBFGS step = 0.000015209 Function value and RMS = -10089.7042424269 0.0000136516 after 6893 LBFGS steps Proposed step size: 0.0000151472 New energy: -10089.7042424809 LBFGS step = 0.000015147 Function value and RMS = -10089.7042424809 0.0000171188 after 6894 LBFGS steps Proposed step size: 0.0000305573 New energy: -10089.7042424688 LBFGS step = 0.000030557 Function value and RMS = -10089.7042424688 0.0000191331 after 6895 LBFGS steps Proposed step size: 0.0000565258 New energy: -10089.7042424949 LBFGS step = 0.000056526 Function value and RMS = -10089.7042424949 0.0000195953 after 6896 LBFGS steps Proposed step size: 0.0000405517 New energy: -10089.7042425200 LBFGS step = 0.000040552 Function value and RMS = -10089.7042425200 0.0000152969 after 6897 LBFGS steps Proposed step size: 0.0000402323 New energy: -10089.7042424846 LBFGS step = 0.000040232 Function value and RMS = -10089.7042424846 0.0000174626 after 6898 LBFGS steps Proposed step size: 0.0000362256 New energy: -10089.7042424548 LBFGS step = 0.000036226 Function value and RMS = -10089.7042424548 0.0000201553 after 6899 LBFGS steps Proposed step size: 0.0000362177 New energy: -10089.7042424940 LBFGS step = 0.000036218 Function value and RMS = -10089.7042424940 0.0000180323 after 6900 LBFGS steps Proposed step size: 0.0000378780 New energy: -10089.7042424390 LBFGS step = 0.000037878 Function value and RMS = -10089.7042424390 0.0000208025 after 6901 LBFGS steps Proposed step size: 0.0000145949 New energy: -10089.7042425945 LBFGS step = 0.000014595 Function value and RMS = -10089.7042425945 0.0000156447 after 6902 LBFGS steps Proposed step size: 0.0000234461 New energy: -10089.7042424856 LBFGS step = 0.000023446 Function value and RMS = -10089.7042424856 0.0000156193 after 6903 LBFGS steps Proposed step size: 0.0000494085 New energy: -10089.7042425014 LBFGS step = 0.000049409 Function value and RMS = -10089.7042425014 0.0000264835 after 6904 LBFGS steps Proposed step size: 0.0000360377 New energy: -10089.7042424567 LBFGS step = 0.000036038 Function value and RMS = -10089.7042424567 0.0000153193 after 6905 LBFGS steps Proposed step size: 0.0000320417 New energy: -10089.7042424912 LBFGS step = 0.000032042 Function value and RMS = -10089.7042424912 0.0000150317 after 6906 LBFGS steps Proposed step size: 0.0000399415 New energy: -10089.7042424614 LBFGS step = 0.000039941 Function value and RMS = -10089.7042424614 0.0000195503 after 6907 LBFGS steps Proposed step size: 0.0000544044 New energy: -10089.7042424763 LBFGS step = 0.000054404 Function value and RMS = -10089.7042424763 0.0000300155 after 6908 LBFGS steps Proposed step size: 0.0000067836 New energy: -10089.7042424176 LBFGS step = 0.000006784 Function value and RMS = -10089.7042424176 0.0000154554 after 6909 LBFGS steps Proposed step size: 0.0000103519 New energy: -10089.7042425415 LBFGS step = 0.000010352 Function value and RMS = -10089.7042425415 0.0000144118 after 6910 LBFGS steps Proposed step size: 0.0000209095 New energy: -10089.7042424977 LBFGS step = 0.000020909 Function value and RMS = -10089.7042424977 0.0000164002 after 6911 LBFGS steps Proposed step size: 0.0000659416 New energy: -10089.7042424362 LBFGS step = 0.000065942 Function value and RMS = -10089.7042424362 0.0000379714 after 6912 LBFGS steps Proposed step size: 0.0000331720 New energy: -10089.7042424576 LBFGS step = 0.000033172 Function value and RMS = -10089.7042424576 0.0000145968 after 6913 LBFGS steps Proposed step size: 0.0000160707 New energy: -10089.7042425852 LBFGS step = 0.000016071 Function value and RMS = -10089.7042425852 0.0000117948 after 6914 LBFGS steps Proposed step size: 0.0000283564 New energy: -10089.7042424642 LBFGS step = 0.000028356 Function value and RMS = -10089.7042424642 0.0000155688 after 6915 LBFGS steps Proposed step size: 0.0000410105 New energy: -10089.7042424809 LBFGS step = 0.000041010 Function value and RMS = -10089.7042424809 0.0000274011 after 6916 LBFGS steps Proposed step size: 0.0000278414 New energy: -10089.7042425210 LBFGS step = 0.000027841 Function value and RMS = -10089.7042425210 0.0000159679 after 6917 LBFGS steps Proposed step size: 0.0000237929 New energy: -10089.7042425023 LBFGS step = 0.000023793 Function value and RMS = -10089.7042425023 0.0000121936 after 6918 LBFGS steps Proposed step size: 0.0000215144 New energy: -10089.7042424530 LBFGS step = 0.000021514 Function value and RMS = -10089.7042424530 0.0000176088 after 6919 LBFGS steps Proposed step size: 0.0000298037 New energy: -10089.7042425834 LBFGS step = 0.000029804 Function value and RMS = -10089.7042425834 0.0000183327 after 6920 LBFGS steps Proposed step size: 0.0000251532 New energy: -10089.7042425303 LBFGS step = 0.000025153 Function value and RMS = -10089.7042425303 0.0000140270 after 6921 LBFGS steps Proposed step size: 0.0000404053 New energy: -10089.7042424409 LBFGS step = 0.000040405 Function value and RMS = -10089.7042424409 0.0000190768 after 6922 LBFGS steps Proposed step size: 0.0000173295 New energy: -10089.7042424241 LBFGS step = 0.000017329 Function value and RMS = -10089.7042424241 0.0000166079 after 6923 LBFGS steps Proposed step size: 0.0000120664 New energy: -10089.7042425023 LBFGS step = 0.000012066 Function value and RMS = -10089.7042425023 0.0000154793 after 6924 LBFGS steps Proposed step size: 0.0000441056 New energy: -10089.7042424874 LBFGS step = 0.000044106 Function value and RMS = -10089.7042424874 0.0000281841 after 6925 LBFGS steps Proposed step size: 0.0000249488 New energy: -10089.7042424949 LBFGS step = 0.000024949 Function value and RMS = -10089.7042424949 0.0000177222 after 6926 LBFGS steps Proposed step size: 0.0000098829 New energy: -10089.7042425396 LBFGS step = 0.000009883 Function value and RMS = -10089.7042425396 0.0000155741 after 6927 LBFGS steps Proposed step size: 0.0000464263 New energy: -10089.7042425498 LBFGS step = 0.000046426 Function value and RMS = -10089.7042425498 0.0000191388 after 6928 LBFGS steps Proposed step size: 0.0000521358 New energy: -10089.7042424949 LBFGS step = 0.000052136 Function value and RMS = -10089.7042424949 0.0000390894 after 6929 LBFGS steps Proposed step size: 0.0000009558 New energy: -10089.7042424949 LBFGS step = 0.000000956 Function value and RMS = -10089.7042424949 0.0000166990 after 6930 LBFGS steps Proposed step size: 0.0000130817 New energy: -10089.7042424949 LBFGS step = 0.000013082 Function value and RMS = -10089.7042424949 0.0000120064 after 6931 LBFGS steps Proposed step size: 0.0000267705 New energy: -10089.7042425247 LBFGS step = 0.000026771 Function value and RMS = -10089.7042425247 0.0000159951 after 6932 LBFGS steps Proposed step size: 0.0000414934 New energy: -10089.7042425470 LBFGS step = 0.000041493 Function value and RMS = -10089.7042425470 0.0000175580 after 6933 LBFGS steps Proposed step size: 0.0001029500 New energy: -10089.7042425210 LBFGS step = 0.000102950 Function value and RMS = -10089.7042425210 0.0000736951 after 6934 LBFGS steps Proposed step size: 0.0000204328 New energy: -10089.7042425433 LBFGS step = 0.000020433 Function value and RMS = -10089.7042425433 0.0000150479 after 6935 LBFGS steps Proposed step size: 0.0000008909 New energy: -10089.7042425666 LBFGS step = 0.000000891 Function value and RMS = -10089.7042425666 0.0000110528 after 6936 LBFGS steps Proposed step size: 0.0000260791 New energy: -10089.7042424753 LBFGS step = 0.000026079 Function value and RMS = -10089.7042424753 0.0000150071 after 6937 LBFGS steps Proposed step size: 0.0000368726 New energy: -10089.7042425415 LBFGS step = 0.000036873 Function value and RMS = -10089.7042425415 0.0000182941 after 6938 LBFGS steps Proposed step size: 0.0001051864 New energy: -10089.7042424669 LBFGS step = 0.000105186 Function value and RMS = -10089.7042424669 0.0000422337 after 6939 LBFGS steps Proposed step size: 0.0000140508 New energy: -10089.7042425359 LBFGS step = 0.000014051 Function value and RMS = -10089.7042425359 0.0000122815 after 6940 LBFGS steps Proposed step size: 0.0000008612 New energy: -10089.7042425247 LBFGS step = 0.000000861 Function value and RMS = -10089.7042425247 0.0000120504 after 6941 LBFGS steps Proposed step size: 0.0000196586 New energy: -10089.7042425238 LBFGS step = 0.000019659 Function value and RMS = -10089.7042425238 0.0000159959 after 6942 LBFGS steps Proposed step size: 0.0000428946 New energy: -10089.7042425750 LBFGS step = 0.000042895 Function value and RMS = -10089.7042425750 0.0000422721 after 6943 LBFGS steps Proposed step size: 0.0000193420 New energy: -10089.7042425228 LBFGS step = 0.000019342 Function value and RMS = -10089.7042425228 0.0000156670 after 6944 LBFGS steps Proposed step size: 0.0000211627 New energy: -10089.7042425433 LBFGS step = 0.000021163 Function value and RMS = -10089.7042425433 0.0000115025 after 6945 LBFGS steps Proposed step size: 0.0000313271 New energy: -10089.7042425787 LBFGS step = 0.000031327 Function value and RMS = -10089.7042425787 0.0000149111 after 6946 LBFGS steps Proposed step size: 0.0000419174 New energy: -10089.7042426076 LBFGS step = 0.000041917 Function value and RMS = -10089.7042426076 0.0000169559 after 6947 LBFGS steps Proposed step size: 0.0000914270 New energy: -10089.7042425238 LBFGS step = 0.000091427 Function value and RMS = -10089.7042425238 0.0000727710 after 6948 LBFGS steps Proposed step size: 0.0000230996 New energy: -10089.7042424921 LBFGS step = 0.000023100 Function value and RMS = -10089.7042424921 0.0000139321 after 6949 LBFGS steps Proposed step size: 0.0000039106 New energy: -10089.7042425284 LBFGS step = 0.000003911 Function value and RMS = -10089.7042425284 0.0000104947 after 6950 LBFGS steps Proposed step size: 0.0000115065 New energy: -10089.7042425107 LBFGS step = 0.000011507 Function value and RMS = -10089.7042425107 0.0000137792 after 6951 LBFGS steps Proposed step size: 0.0000298476 New energy: -10089.7042424781 LBFGS step = 0.000029848 Function value and RMS = -10089.7042424781 0.0000158518 after 6952 LBFGS steps Proposed step size: 0.0000973343 New energy: -10089.7042425452 LBFGS step = 0.000097334 Function value and RMS = -10089.7042425452 0.0000684215 after 6953 LBFGS steps Proposed step size: 0.0000147957 New energy: -10089.7042425005 LBFGS step = 0.000014796 Function value and RMS = -10089.7042425005 0.0000126214 after 6954 LBFGS steps Proposed step size: 0.0000070146 New energy: -10089.7042425675 LBFGS step = 0.000007015 Function value and RMS = -10089.7042425675 0.0000102188 after 6955 LBFGS steps Proposed step size: 0.0000323894 New energy: -10089.7042425293 LBFGS step = 0.000032389 Function value and RMS = -10089.7042425293 0.0000138355 after 6956 LBFGS steps Proposed step size: 0.0000363986 New energy: -10089.7042425061 LBFGS step = 0.000036399 Function value and RMS = -10089.7042425061 0.0000183547 after 6957 LBFGS steps Proposed step size: 0.0000784756 New energy: -10089.7042425284 LBFGS step = 0.000078476 Function value and RMS = -10089.7042425284 0.0000315361 after 6958 LBFGS steps Proposed step size: 0.0000054446 New energy: -10089.7042424781 LBFGS step = 0.000005445 Function value and RMS = -10089.7042424781 0.0000123122 after 6959 LBFGS steps Proposed step size: 0.0000028431 New energy: -10089.7042425144 LBFGS step = 0.000002843 Function value and RMS = -10089.7042425144 0.0000129137 after 6960 LBFGS steps Proposed step size: 0.0000155146 New energy: -10089.7042425266 LBFGS step = 0.000015515 Function value and RMS = -10089.7042425266 0.0000161783 after 6961 LBFGS steps Proposed step size: 0.0000511962 New energy: -10089.7042425862 LBFGS step = 0.000051196 Function value and RMS = -10089.7042425862 0.0000396324 after 6962 LBFGS steps Proposed step size: 0.0000200545 New energy: -10089.7042425293 LBFGS step = 0.000020054 Function value and RMS = -10089.7042425293 0.0000143996 after 6963 LBFGS steps Proposed step size: 0.0000221807 New energy: -10089.7042425480 LBFGS step = 0.000022181 Function value and RMS = -10089.7042425480 0.0000107002 after 6964 LBFGS steps Proposed step size: 0.0000318133 New energy: -10089.7042425005 LBFGS step = 0.000031813 Function value and RMS = -10089.7042425005 0.0000140305 after 6965 LBFGS steps Proposed step size: 0.0000391469 New energy: -10089.7042425862 LBFGS step = 0.000039147 Function value and RMS = -10089.7042425862 0.0000169108 after 6966 LBFGS steps Proposed step size: 0.0000852828 New energy: -10089.7042425284 LBFGS step = 0.000085283 Function value and RMS = -10089.7042425284 0.0000467205 after 6967 LBFGS steps Proposed step size: 0.0000148743 New energy: -10089.7042425480 LBFGS step = 0.000014874 Function value and RMS = -10089.7042425480 0.0000128341 after 6968 LBFGS steps Proposed step size: 0.0000081353 New energy: -10089.7042425387 LBFGS step = 0.000008135 Function value and RMS = -10089.7042425387 0.0000107465 after 6969 LBFGS steps Proposed step size: 0.0000063217 New energy: -10089.7042425759 LBFGS step = 0.000006322 Function value and RMS = -10089.7042425759 0.0000141085 after 6970 LBFGS steps Proposed step size: 0.0000285868 New energy: -10089.7042425964 LBFGS step = 0.000028587 Function value and RMS = -10089.7042425964 0.0000172447 after 6971 LBFGS steps Proposed step size: 0.0000849566 New energy: -10089.7042425228 LBFGS step = 0.000084957 Function value and RMS = -10089.7042425228 0.0000449397 after 6972 LBFGS steps Proposed step size: 0.0000018021 New energy: -10089.7042425694 LBFGS step = 0.000001802 Function value and RMS = -10089.7042425694 0.0000121439 after 6973 LBFGS steps Proposed step size: 0.0000101899 New energy: -10089.7042425554 LBFGS step = 0.000010190 Function value and RMS = -10089.7042425554 0.0000108266 after 6974 LBFGS steps Proposed step size: 0.0000286563 New energy: -10089.7042425470 LBFGS step = 0.000028656 Function value and RMS = -10089.7042425470 0.0000144907 after 6975 LBFGS steps Proposed step size: 0.0000374484 New energy: -10089.7042425685 LBFGS step = 0.000037448 Function value and RMS = -10089.7042425685 0.0000200477 after 6976 LBFGS steps Proposed step size: 0.0000647049 New energy: -10089.7042425638 LBFGS step = 0.000064705 Function value and RMS = -10089.7042425638 0.0000242952 after 6977 LBFGS steps Proposed step size: 0.0000042613 New energy: -10089.7042425070 LBFGS step = 0.000004261 Function value and RMS = -10089.7042425070 0.0000114254 after 6978 LBFGS steps Proposed step size: 0.0000033112 New energy: -10089.7042425331 LBFGS step = 0.000003311 Function value and RMS = -10089.7042425331 0.0000136518 after 6979 LBFGS steps Proposed step size: 0.0000147284 New energy: -10089.7042425415 LBFGS step = 0.000014728 Function value and RMS = -10089.7042425415 0.0000163074 after 6980 LBFGS steps Proposed step size: 0.0000546348 New energy: -10089.7042425359 LBFGS step = 0.000054635 Function value and RMS = -10089.7042425359 0.0000420143 after 6981 LBFGS steps Proposed step size: 0.0000217156 New energy: -10089.7042424949 LBFGS step = 0.000021716 Function value and RMS = -10089.7042424949 0.0000133676 after 6982 LBFGS steps Proposed step size: 0.0000177665 New energy: -10089.7042425852 LBFGS step = 0.000017766 Function value and RMS = -10089.7042425852 0.0000110076 after 6983 LBFGS steps Proposed step size: 0.0000313867 New energy: -10089.7042425228 LBFGS step = 0.000031387 Function value and RMS = -10089.7042425228 0.0000145147 after 6984 LBFGS steps Proposed step size: 0.0000378055 New energy: -10089.7042425778 LBFGS step = 0.000037806 Function value and RMS = -10089.7042425778 0.0000187691 after 6985 LBFGS steps Proposed step size: 0.0000638887 New energy: -10089.7042425331 LBFGS step = 0.000063889 Function value and RMS = -10089.7042425331 0.0000250902 after 6986 LBFGS steps Proposed step size: 0.0000028527 New energy: -10089.7042425685 LBFGS step = 0.000002853 Function value and RMS = -10089.7042425685 0.0000122980 after 6987 LBFGS steps Proposed step size: 0.0000037227 New energy: -10089.7042425573 LBFGS step = 0.000003723 Function value and RMS = -10089.7042425573 0.0000142008 after 6988 LBFGS steps Proposed step size: 0.0000145679 New energy: -10089.7042425573 LBFGS step = 0.000014568 Function value and RMS = -10089.7042425573 0.0000167432 after 6989 LBFGS steps Proposed step size: 0.0000618372 New energy: -10089.7042425843 LBFGS step = 0.000061837 Function value and RMS = -10089.7042425843 0.0000385141 after 6990 LBFGS steps Proposed step size: 0.0000166136 New energy: -10089.7042425238 LBFGS step = 0.000016614 Function value and RMS = -10089.7042425238 0.0000130311 after 6991 LBFGS steps Proposed step size: 0.0000204019 New energy: -10089.7042425266 LBFGS step = 0.000020402 Function value and RMS = -10089.7042425266 0.0000112955 after 6992 LBFGS steps Proposed step size: 0.0000337318 New energy: -10089.7042425154 LBFGS step = 0.000033732 Function value and RMS = -10089.7042425154 0.0000147423 after 6993 LBFGS steps Proposed step size: 0.0000430483 New energy: -10089.7042426448 LBFGS step = 0.000043048 Function value and RMS = -10089.7042426448 0.0000189184 after 6994 LBFGS steps Proposed step size: 0.0000861615 New energy: -10089.7042425601 LBFGS step = 0.000086162 Function value and RMS = -10089.7042425601 0.0000378990 after 6995 LBFGS steps Proposed step size: 0.0000198061 New energy: -10089.7042426029 LBFGS step = 0.000019806 Function value and RMS = -10089.7042426029 0.0000120531 after 6996 LBFGS steps Proposed step size: 0.0000097843 New energy: -10089.7042424995 LBFGS step = 0.000009784 Function value and RMS = -10089.7042424995 0.0000115812 after 6997 LBFGS steps Proposed step size: 0.0000075371 New energy: -10089.7042426001 LBFGS step = 0.000007537 Function value and RMS = -10089.7042426001 0.0000146482 after 6998 LBFGS steps Proposed step size: 0.0000389645 New energy: -10089.7042425442 LBFGS step = 0.000038965 Function value and RMS = -10089.7042425442 0.0000239399 after 6999 LBFGS steps Proposed step size: 0.0000633981 New energy: -10089.7042425927 LBFGS step = 0.000063398 Function value and RMS = -10089.7042425927 0.0000170675 after 7000 LBFGS steps Proposed step size: 0.0000239645 New energy: -10089.7042425917 LBFGS step = 0.000023964 Function value and RMS = -10089.7042425917 0.0000111643 after 7001 LBFGS steps Proposed step size: 0.0000418015 New energy: -10089.7042426523 LBFGS step = 0.000041802 Function value and RMS = -10089.7042426523 0.0000152126 after 7002 LBFGS steps Proposed step size: 0.0000285464 New energy: -10089.7042426001 LBFGS step = 0.000028546 Function value and RMS = -10089.7042426001 0.0000213942 after 7003 LBFGS steps Proposed step size: 0.0000210553 New energy: -10089.7042425741 LBFGS step = 0.000021055 Function value and RMS = -10089.7042425741 0.0000166385 after 7004 LBFGS steps Proposed step size: 0.0000432664 New energy: -10089.7042425713 LBFGS step = 0.000043266 Function value and RMS = -10089.7042425713 0.0000242866 after 7005 LBFGS steps Proposed step size: 0.0000278464 New energy: -10089.7042425834 LBFGS step = 0.000027846 Function value and RMS = -10089.7042425834 0.0000219666 after 7006 LBFGS steps Proposed step size: 0.0000023975 New energy: -10089.7042425778 LBFGS step = 0.000002398 Function value and RMS = -10089.7042425778 0.0000141375 after 7007 LBFGS steps Proposed step size: 0.0000216571 New energy: -10089.7042426066 LBFGS step = 0.000021657 Function value and RMS = -10089.7042426066 0.0000115314 after 7008 LBFGS steps Proposed step size: 0.0000338312 New energy: -10089.7042425722 LBFGS step = 0.000033831 Function value and RMS = -10089.7042425722 0.0000150730 after 7009 LBFGS steps Proposed step size: 0.0000788592 New energy: -10089.7042424819 LBFGS step = 0.000078859 Function value and RMS = -10089.7042424819 0.0000334610 after 7010 LBFGS steps Proposed step size: 0.0000165053 New energy: -10089.7042425880 LBFGS step = 0.000016505 Function value and RMS = -10089.7042425880 0.0000132108 after 7011 LBFGS steps Proposed step size: 0.0000050247 New energy: -10089.7042425806 LBFGS step = 0.000005025 Function value and RMS = -10089.7042425806 0.0000120090 after 7012 LBFGS steps Proposed step size: 0.0000133867 New energy: -10089.7042425247 LBFGS step = 0.000013387 Function value and RMS = -10089.7042425247 0.0000146271 after 7013 LBFGS steps Proposed step size: 0.0000369256 New energy: -10089.7042424995 LBFGS step = 0.000036926 Function value and RMS = -10089.7042424995 0.0000246932 after 7014 LBFGS steps Proposed step size: 0.0000411177 New energy: -10089.7042426132 LBFGS step = 0.000041118 Function value and RMS = -10089.7042426132 0.0000145080 after 7015 LBFGS steps Proposed step size: 0.0000239011 New energy: -10089.7042426234 LBFGS step = 0.000023901 Function value and RMS = -10089.7042426234 0.0000116295 after 7016 LBFGS steps Proposed step size: 0.0000456656 New energy: -10089.7042425461 LBFGS step = 0.000045666 Function value and RMS = -10089.7042425461 0.0000213424 after 7017 LBFGS steps Proposed step size: 0.0000263824 New energy: -10089.7042425415 LBFGS step = 0.000026382 Function value and RMS = -10089.7042425415 0.0000180069 after 7018 LBFGS steps Proposed step size: 0.0000151378 New energy: -10089.7042426364 LBFGS step = 0.000015138 Function value and RMS = -10089.7042426364 0.0000147890 after 7019 LBFGS steps Proposed step size: 0.0000515050 New energy: -10089.7042424958 LBFGS step = 0.000051505 Function value and RMS = -10089.7042424958 0.0000202189 after 7020 LBFGS steps Proposed step size: 0.0000295176 New energy: -10089.7042426355 LBFGS step = 0.000029518 Function value and RMS = -10089.7042426355 0.0000224947 after 7021 LBFGS steps Proposed step size: 0.0000031069 New energy: -10089.7042425284 LBFGS step = 0.000003107 Function value and RMS = -10089.7042425284 0.0000143355 after 7022 LBFGS steps Proposed step size: 0.0000290082 New energy: -10089.7042425554 LBFGS step = 0.000029008 Function value and RMS = -10089.7042425554 0.0000123721 after 7023 LBFGS steps Proposed step size: 0.0000263897 New energy: -10089.7042425927 LBFGS step = 0.000026390 Function value and RMS = -10089.7042425927 0.0000138741 after 7024 LBFGS steps Proposed step size: 0.0000861848 New energy: -10089.7042426402 LBFGS step = 0.000086185 Function value and RMS = -10089.7042426402 0.0000440956 after 7025 LBFGS steps Proposed step size: 0.0000404209 New energy: -10089.7042425470 LBFGS step = 0.000040421 Function value and RMS = -10089.7042425470 0.0000140350 after 7026 LBFGS steps Proposed step size: 0.0000087125 New energy: -10089.7042425312 LBFGS step = 0.000008713 Function value and RMS = -10089.7042425312 0.0000110065 after 7027 LBFGS steps Proposed step size: 0.0000250857 New energy: -10089.7042425526 LBFGS step = 0.000025086 Function value and RMS = -10089.7042425526 0.0000141706 after 7028 LBFGS steps Proposed step size: 0.0000488906 New energy: -10089.7042425387 LBFGS step = 0.000048891 Function value and RMS = -10089.7042425387 0.0000254967 after 7029 LBFGS steps Proposed step size: 0.0000607967 New energy: -10089.7042426094 LBFGS step = 0.000060797 Function value and RMS = -10089.7042426094 0.0000157933 after 7030 LBFGS steps Proposed step size: 0.0000352404 New energy: -10089.7042426197 LBFGS step = 0.000035240 Function value and RMS = -10089.7042426197 0.0000123482 after 7031 LBFGS steps Proposed step size: 0.0000527885 New energy: -10089.7042426597 LBFGS step = 0.000052788 Function value and RMS = -10089.7042426597 0.0000223811 after 7032 LBFGS steps Proposed step size: 0.0000158580 New energy: -10089.7042426337 LBFGS step = 0.000015858 Function value and RMS = -10089.7042426337 0.0000166153 after 7033 LBFGS steps Proposed step size: 0.0000177596 New energy: -10089.7042426411 LBFGS step = 0.000017760 Function value and RMS = -10089.7042426411 0.0000155515 after 7034 LBFGS steps Proposed step size: 0.0000468782 New energy: -10089.7042425722 LBFGS step = 0.000046878 Function value and RMS = -10089.7042425722 0.0000183359 after 7035 LBFGS steps Proposed step size: 0.0000595462 New energy: -10089.7042425359 LBFGS step = 0.000059546 Function value and RMS = -10089.7042425359 0.0000319312 after 7036 LBFGS steps Proposed step size: 0.0000048201 New energy: -10089.7042425917 LBFGS step = 0.000004820 Function value and RMS = -10089.7042425917 0.0000151492 after 7037 LBFGS steps Proposed step size: 0.0000193041 New energy: -10089.7042425713 LBFGS step = 0.000019304 Function value and RMS = -10089.7042425713 0.0000130730 after 7038 LBFGS steps Proposed step size: 0.0000314490 New energy: -10089.7042425834 LBFGS step = 0.000031449 Function value and RMS = -10089.7042425834 0.0000156054 after 7039 LBFGS steps Proposed step size: 0.0000515757 New energy: -10089.7042426271 LBFGS step = 0.000051576 Function value and RMS = -10089.7042426271 0.0000160021 after 7040 LBFGS steps Proposed step size: 0.0001203920 New energy: -10089.7042425964 LBFGS step = 0.000120392 Function value and RMS = -10089.7042425964 0.0000677445 after 7041 LBFGS steps Proposed step size: 0.0000055775 New energy: -10089.7042426215 LBFGS step = 0.000005577 Function value and RMS = -10089.7042426215 0.0000147541 after 7042 LBFGS steps Proposed step size: 0.0000016778 New energy: -10089.7042426262 LBFGS step = 0.000001678 Function value and RMS = -10089.7042426262 0.0000093899 after 7043 LBFGS steps Proposed step size: 0.0000251168 New energy: -10089.7042425862 LBFGS step = 0.000025117 Function value and RMS = -10089.7042425862 0.0000117786 after 7044 LBFGS steps Proposed step size: 0.0000331144 New energy: -10089.7042426039 LBFGS step = 0.000033114 Function value and RMS = -10089.7042426039 0.0000186194 after 7045 LBFGS steps Proposed step size: 0.0000655734 New energy: -10089.7042426392 LBFGS step = 0.000065573 Function value and RMS = -10089.7042426392 0.0000152426 after 7046 LBFGS steps Proposed step size: 0.0000263060 New energy: -10089.7042425834 LBFGS step = 0.000026306 Function value and RMS = -10089.7042425834 0.0000130833 after 7047 LBFGS steps Proposed step size: 0.0000281211 New energy: -10089.7042426001 LBFGS step = 0.000028121 Function value and RMS = -10089.7042426001 0.0000145143 after 7048 LBFGS steps Proposed step size: 0.0000302043 New energy: -10089.7042425787 LBFGS step = 0.000030204 Function value and RMS = -10089.7042425787 0.0000188883 after 7049 LBFGS steps Proposed step size: 0.0000399527 New energy: -10089.7042425526 LBFGS step = 0.000039953 Function value and RMS = -10089.7042425526 0.0000153945 after 7050 LBFGS steps Proposed step size: 0.0000485223 New energy: -10089.7042425964 LBFGS step = 0.000048522 Function value and RMS = -10089.7042425964 0.0000158807 after 7051 LBFGS steps Proposed step size: 0.0000239037 New energy: -10089.7042426150 LBFGS step = 0.000023904 Function value and RMS = -10089.7042426150 0.0000139490 after 7052 LBFGS steps Proposed step size: 0.0000289312 New energy: -10089.7042425917 LBFGS step = 0.000028931 Function value and RMS = -10089.7042425917 0.0000139251 after 7053 LBFGS steps Proposed step size: 0.0000518617 New energy: -10089.7042426392 LBFGS step = 0.000051862 Function value and RMS = -10089.7042426392 0.0000218132 after 7054 LBFGS steps Proposed step size: 0.0000240105 New energy: -10089.7042426597 LBFGS step = 0.000024010 Function value and RMS = -10089.7042426597 0.0000133079 after 7055 LBFGS steps Proposed step size: 0.0000270213 New energy: -10089.7042426337 LBFGS step = 0.000027021 Function value and RMS = -10089.7042426337 0.0000133397 after 7056 LBFGS steps Proposed step size: 0.0000282413 New energy: -10089.7042426467 LBFGS step = 0.000028241 Function value and RMS = -10089.7042426467 0.0000159935 after 7057 LBFGS steps Proposed step size: 0.0000545630 New energy: -10089.7042426206 LBFGS step = 0.000054563 Function value and RMS = -10089.7042426206 0.0000194673 after 7058 LBFGS steps Proposed step size: 0.0000367371 New energy: -10089.7042426225 LBFGS step = 0.000036737 Function value and RMS = -10089.7042426225 0.0000154821 after 7059 LBFGS steps Proposed step size: 0.0000155465 New energy: -10089.7042426383 LBFGS step = 0.000015546 Function value and RMS = -10089.7042426383 0.0000129104 after 7060 LBFGS steps Proposed step size: 0.0000247541 New energy: -10089.7042425871 LBFGS step = 0.000024754 Function value and RMS = -10089.7042425871 0.0000148679 after 7061 LBFGS steps Proposed step size: 0.0000534309 New energy: -10089.7042426001 LBFGS step = 0.000053431 Function value and RMS = -10089.7042426001 0.0000333374 after 7062 LBFGS steps Proposed step size: 0.0000134654 New energy: -10089.7042425917 LBFGS step = 0.000013465 Function value and RMS = -10089.7042425917 0.0000141600 after 7063 LBFGS steps Proposed step size: 0.0000223272 New energy: -10089.7042426020 LBFGS step = 0.000022327 Function value and RMS = -10089.7042426020 0.0000120573 after 7064 LBFGS steps Proposed step size: 0.0000292165 New energy: -10089.7042426728 LBFGS step = 0.000029216 Function value and RMS = -10089.7042426728 0.0000140913 after 7065 LBFGS steps Proposed step size: 0.0000558604 New energy: -10089.7042425824 LBFGS step = 0.000055860 Function value and RMS = -10089.7042425824 0.0000188683 after 7066 LBFGS steps Proposed step size: 0.0001102872 New energy: -10089.7042426625 LBFGS step = 0.000110287 Function value and RMS = -10089.7042426625 0.0000468577 after 7067 LBFGS steps Proposed step size: 0.0000301515 New energy: -10089.7042426774 LBFGS step = 0.000030151 Function value and RMS = -10089.7042426774 0.0000118520 after 7068 LBFGS steps Proposed step size: 0.0000034265 New energy: -10089.7042425983 LBFGS step = 0.000003427 Function value and RMS = -10089.7042425983 0.0000108110 after 7069 LBFGS steps Proposed step size: 0.0000179533 New energy: -10089.7042425731 LBFGS step = 0.000017953 Function value and RMS = -10089.7042425731 0.0000148370 after 7070 LBFGS steps Proposed step size: 0.0000473047 New energy: -10089.7042426020 LBFGS step = 0.000047305 Function value and RMS = -10089.7042426020 0.0000266509 after 7071 LBFGS steps Proposed step size: 0.0000635138 New energy: -10089.7042426225 LBFGS step = 0.000063514 Function value and RMS = -10089.7042426225 0.0000158730 after 7072 LBFGS steps Proposed step size: 0.0000392286 New energy: -10089.7042426290 LBFGS step = 0.000039229 Function value and RMS = -10089.7042426290 0.0000120021 after 7073 LBFGS steps Proposed step size: 0.0000571794 New energy: -10089.7042426057 LBFGS step = 0.000057179 Function value and RMS = -10089.7042426057 0.0000212919 after 7074 LBFGS steps Proposed step size: 0.0000276716 New energy: -10089.7042426206 LBFGS step = 0.000027672 Function value and RMS = -10089.7042426206 0.0000178926 after 7075 LBFGS steps Proposed step size: 0.0000128744 New energy: -10089.7042426448 LBFGS step = 0.000012874 Function value and RMS = -10089.7042426448 0.0000151039 after 7076 LBFGS steps Proposed step size: 0.0000351057 New energy: -10089.7042426383 LBFGS step = 0.000035106 Function value and RMS = -10089.7042426383 0.0000199822 after 7077 LBFGS steps Proposed step size: 0.0000405918 New energy: -10089.7042426085 LBFGS step = 0.000040592 Function value and RMS = -10089.7042426085 0.0000275790 after 7078 LBFGS steps Proposed step size: 0.0000018584 New energy: -10089.7042425992 LBFGS step = 0.000001858 Function value and RMS = -10089.7042425992 0.0000146635 after 7079 LBFGS steps Proposed step size: 0.0000236950 New energy: -10089.7042425871 LBFGS step = 0.000023695 Function value and RMS = -10089.7042425871 0.0000119163 after 7080 LBFGS steps Proposed step size: 0.0000348459 New energy: -10089.7042426709 LBFGS step = 0.000034846 Function value and RMS = -10089.7042426709 0.0000144971 after 7081 LBFGS steps Proposed step size: 0.0000537425 New energy: -10089.7042425713 LBFGS step = 0.000053742 Function value and RMS = -10089.7042425713 0.0000171170 after 7082 LBFGS steps Proposed step size: 0.0001103408 New energy: -10089.7042426253 LBFGS step = 0.000110341 Function value and RMS = -10089.7042426253 0.0000621234 after 7083 LBFGS steps Proposed step size: 0.0000305169 New energy: -10089.7042426085 LBFGS step = 0.000030517 Function value and RMS = -10089.7042426085 0.0000119111 after 7084 LBFGS steps Proposed step size: 0.0000052443 New energy: -10089.7042426057 LBFGS step = 0.000005244 Function value and RMS = -10089.7042426057 0.0000102217 after 7085 LBFGS steps Proposed step size: 0.0000126030 New energy: -10089.7042426784 LBFGS step = 0.000012603 Function value and RMS = -10089.7042426784 0.0000132296 after 7086 LBFGS steps Proposed step size: 0.0000372493 New energy: -10089.7042426299 LBFGS step = 0.000037249 Function value and RMS = -10089.7042426299 0.0000272798 after 7087 LBFGS steps Proposed step size: 0.0000364690 New energy: -10089.7042426122 LBFGS step = 0.000036469 Function value and RMS = -10089.7042426122 0.0000136637 after 7088 LBFGS steps Proposed step size: 0.0000318053 New energy: -10089.7042426458 LBFGS step = 0.000031805 Function value and RMS = -10089.7042426458 0.0000109626 after 7089 LBFGS steps Proposed step size: 0.0000417477 New energy: -10089.7042426793 LBFGS step = 0.000041748 Function value and RMS = -10089.7042426793 0.0000159010 after 7090 LBFGS steps Proposed step size: 0.0000459409 New energy: -10089.7042426737 LBFGS step = 0.000045941 Function value and RMS = -10089.7042426737 0.0000232831 after 7091 LBFGS steps Proposed step size: 0.0000179916 New energy: -10089.7042426132 LBFGS step = 0.000017992 Function value and RMS = -10089.7042426132 0.0000148863 after 7092 LBFGS steps Proposed step size: 0.0000237887 New energy: -10089.7042426709 LBFGS step = 0.000023789 Function value and RMS = -10089.7042426709 0.0000134287 after 7093 LBFGS steps Proposed step size: 0.0000249403 New energy: -10089.7042426756 LBFGS step = 0.000024940 Function value and RMS = -10089.7042426756 0.0000209551 after 7094 LBFGS steps Proposed step size: 0.0000235699 New energy: -10089.7042426271 LBFGS step = 0.000023570 Function value and RMS = -10089.7042426271 0.0000161405 after 7095 LBFGS steps Proposed step size: 0.0000625004 New energy: -10089.7042427026 LBFGS step = 0.000062500 Function value and RMS = -10089.7042427026 0.0000150058 after 7096 LBFGS steps Proposed step size: 0.0000590828 New energy: -10089.7042426458 LBFGS step = 0.000059083 Function value and RMS = -10089.7042426458 0.0000282879 after 7097 LBFGS steps Proposed step size: 0.0000021791 New energy: -10089.7042426392 LBFGS step = 0.000002179 Function value and RMS = -10089.7042426392 0.0000139065 after 7098 LBFGS steps Proposed step size: 0.0000132559 New energy: -10089.7042426905 LBFGS step = 0.000013256 Function value and RMS = -10089.7042426905 0.0000118961 after 7099 LBFGS steps Proposed step size: 0.0000287264 New energy: -10089.7042426197 LBFGS step = 0.000028726 Function value and RMS = -10089.7042426197 0.0000146161 after 7100 LBFGS steps Proposed step size: 0.0000486219 New energy: -10089.7042426355 LBFGS step = 0.000048622 Function value and RMS = -10089.7042426355 0.0000165700 after 7101 LBFGS steps Proposed step size: 0.0001153886 New energy: -10089.7042426672 LBFGS step = 0.000115389 Function value and RMS = -10089.7042426672 0.0000498837 after 7102 LBFGS steps Proposed step size: 0.0000250532 New energy: -10089.7042426802 LBFGS step = 0.000025053 Function value and RMS = -10089.7042426802 0.0000115041 after 7103 LBFGS steps Proposed step size: 0.0000008539 New energy: -10089.7042426681 LBFGS step = 0.000000854 Function value and RMS = -10089.7042426681 0.0000101869 after 7104 LBFGS steps Proposed step size: 0.0000222921 New energy: -10089.7042426709 LBFGS step = 0.000022292 Function value and RMS = -10089.7042426709 0.0000136497 after 7105 LBFGS steps Proposed step size: 0.0000451809 New energy: -10089.7042426802 LBFGS step = 0.000045181 Function value and RMS = -10089.7042426802 0.0000271121 after 7106 LBFGS steps Proposed step size: 0.0000512826 New energy: -10089.7042426774 LBFGS step = 0.000051283 Function value and RMS = -10089.7042426774 0.0000147305 after 7107 LBFGS steps Proposed step size: 0.0000395052 New energy: -10089.7042427110 LBFGS step = 0.000039505 Function value and RMS = -10089.7042427110 0.0000111945 after 7108 LBFGS steps Proposed step size: 0.0000439683 New energy: -10089.7042426411 LBFGS step = 0.000043968 Function value and RMS = -10089.7042426411 0.0000166385 after 7109 LBFGS steps Proposed step size: 0.0000484090 New energy: -10089.7042425890 LBFGS step = 0.000048409 Function value and RMS = -10089.7042425890 0.0000234740 after 7110 LBFGS steps Proposed step size: 0.0000070396 New energy: -10089.7042425657 LBFGS step = 0.000007040 Function value and RMS = -10089.7042425657 0.0000140531 after 7111 LBFGS steps Proposed step size: 0.0000171933 New energy: -10089.7042427016 LBFGS step = 0.000017193 Function value and RMS = -10089.7042427016 0.0000132946 after 7112 LBFGS steps Proposed step size: 0.0000223063 New energy: -10089.7042427044 LBFGS step = 0.000022306 Function value and RMS = -10089.7042427044 0.0000159277 after 7113 LBFGS steps Proposed step size: 0.0000707615 New energy: -10089.7042427072 LBFGS step = 0.000070762 Function value and RMS = -10089.7042427072 0.0000228148 after 7114 LBFGS steps Proposed step size: 0.0000293527 New energy: -10089.7042426597 LBFGS step = 0.000029353 Function value and RMS = -10089.7042426597 0.0000144484 after 7115 LBFGS steps Proposed step size: 0.0000144280 New energy: -10089.7042426942 LBFGS step = 0.000014428 Function value and RMS = -10089.7042426942 0.0000140081 after 7116 LBFGS steps Proposed step size: 0.0000308617 New energy: -10089.7042426802 LBFGS step = 0.000030862 Function value and RMS = -10089.7042426802 0.0000181632 after 7117 LBFGS steps Proposed step size: 0.0000498554 New energy: -10089.7042426318 LBFGS step = 0.000049855 Function value and RMS = -10089.7042426318 0.0000249979 after 7118 LBFGS steps Proposed step size: 0.0000132148 New energy: -10089.7042426756 LBFGS step = 0.000013215 Function value and RMS = -10089.7042426756 0.0000139047 after 7119 LBFGS steps Proposed step size: 0.0000270234 New energy: -10089.7042426113 LBFGS step = 0.000027023 Function value and RMS = -10089.7042426113 0.0000132126 after 7120 LBFGS steps Proposed step size: 0.0000239777 New energy: -10089.7042426597 LBFGS step = 0.000023978 Function value and RMS = -10089.7042426597 0.0000153668 after 7121 LBFGS steps Proposed step size: 0.0000795511 New energy: -10089.7042426625 LBFGS step = 0.000079551 Function value and RMS = -10089.7042426625 0.0000288911 after 7122 LBFGS steps Proposed step size: 0.0000146427 New energy: -10089.7042426392 LBFGS step = 0.000014643 Function value and RMS = -10089.7042426392 0.0000127902 after 7123 LBFGS steps Proposed step size: 0.0000021995 New energy: -10089.7042426709 LBFGS step = 0.000002200 Function value and RMS = -10089.7042426709 0.0000127379 after 7124 LBFGS steps Proposed step size: 0.0000179115 New energy: -10089.7042426690 LBFGS step = 0.000017912 Function value and RMS = -10089.7042426690 0.0000155667 after 7125 LBFGS steps Proposed step size: 0.0000518367 New energy: -10089.7042426616 LBFGS step = 0.000051837 Function value and RMS = -10089.7042426616 0.0000401491 after 7126 LBFGS steps Proposed step size: 0.0000102783 New energy: -10089.7042427063 LBFGS step = 0.000010278 Function value and RMS = -10089.7042427063 0.0000148510 after 7127 LBFGS steps Proposed step size: 0.0000181820 New energy: -10089.7042426551 LBFGS step = 0.000018182 Function value and RMS = -10089.7042426551 0.0000111129 after 7128 LBFGS steps Proposed step size: 0.0000301641 New energy: -10089.7042426364 LBFGS step = 0.000030164 Function value and RMS = -10089.7042426364 0.0000141018 after 7129 LBFGS steps Proposed step size: 0.0000417465 New energy: -10089.7042426476 LBFGS step = 0.000041747 Function value and RMS = -10089.7042426476 0.0000161390 after 7130 LBFGS steps Proposed step size: 0.0001009928 New energy: -10089.7042426476 LBFGS step = 0.000100993 Function value and RMS = -10089.7042426476 0.0000631555 after 7131 LBFGS steps Proposed step size: 0.0000151851 New energy: -10089.7042426812 LBFGS step = 0.000015185 Function value and RMS = -10089.7042426812 0.0000140273 after 7132 LBFGS steps Proposed step size: 0.0000042570 New energy: -10089.7042426318 LBFGS step = 0.000004257 Function value and RMS = -10089.7042426318 0.0000098673 after 7133 LBFGS steps Proposed step size: 0.0000149286 New energy: -10089.7042426337 LBFGS step = 0.000014929 Function value and RMS = -10089.7042426337 0.0000127117 after 7134 LBFGS steps Proposed step size: 0.0000326637 New energy: -10089.7042426979 LBFGS step = 0.000032664 Function value and RMS = -10089.7042426979 0.0000165424 after 7135 LBFGS steps Proposed step size: 0.0000951313 New energy: -10089.7042426700 LBFGS step = 0.000095131 Function value and RMS = -10089.7042426700 0.0000377663 after 7136 LBFGS steps Proposed step size: 0.0000013129 New energy: -10089.7042426905 LBFGS step = 0.000001313 Function value and RMS = -10089.7042426905 0.0000118976 after 7137 LBFGS steps Proposed step size: 0.0000065948 New energy: -10089.7042426933 LBFGS step = 0.000006595 Function value and RMS = -10089.7042426933 0.0000116222 after 7138 LBFGS steps Proposed step size: 0.0000251543 New energy: -10089.7042426635 LBFGS step = 0.000025154 Function value and RMS = -10089.7042426635 0.0000148630 after 7139 LBFGS steps Proposed step size: 0.0000483251 New energy: -10089.7042426486 LBFGS step = 0.000048325 Function value and RMS = -10089.7042426486 0.0000319113 after 7140 LBFGS steps Proposed step size: 0.0000365644 New energy: -10089.7042426560 LBFGS step = 0.000036564 Function value and RMS = -10089.7042426560 0.0000146421 after 7141 LBFGS steps Proposed step size: 0.0000207844 New energy: -10089.7042426616 LBFGS step = 0.000020784 Function value and RMS = -10089.7042426616 0.0000112016 after 7142 LBFGS steps Proposed step size: 0.0000267856 New energy: -10089.7042425936 LBFGS step = 0.000026786 Function value and RMS = -10089.7042425936 0.0000146479 after 7143 LBFGS steps Proposed step size: 0.0000465913 New energy: -10089.7042426299 LBFGS step = 0.000046591 Function value and RMS = -10089.7042426299 0.0000272810 after 7144 LBFGS steps Proposed step size: 0.0000195378 New energy: -10089.7042426243 LBFGS step = 0.000019538 Function value and RMS = -10089.7042426243 0.0000154526 after 7145 LBFGS steps Proposed step size: 0.0000264495 New energy: -10089.7042427054 LBFGS step = 0.000026450 Function value and RMS = -10089.7042427054 0.0000122734 after 7146 LBFGS steps Proposed step size: 0.0000239154 New energy: -10089.7042426774 LBFGS step = 0.000023915 Function value and RMS = -10089.7042426774 0.0000140388 after 7147 LBFGS steps Proposed step size: 0.0000532040 New energy: -10089.7042426467 LBFGS step = 0.000053204 Function value and RMS = -10089.7042426467 0.0000283754 after 7148 LBFGS steps Proposed step size: 0.0000320691 New energy: -10089.7042426663 LBFGS step = 0.000032069 Function value and RMS = -10089.7042426663 0.0000136444 after 7149 LBFGS steps Proposed step size: 0.0000102041 New energy: -10089.7042426951 LBFGS step = 0.000010204 Function value and RMS = -10089.7042426951 0.0000116949 after 7150 LBFGS steps Proposed step size: 0.0000247358 New energy: -10089.7042426448 LBFGS step = 0.000024736 Function value and RMS = -10089.7042426448 0.0000154392 after 7151 LBFGS steps Proposed step size: 0.0000417813 New energy: -10089.7042426411 LBFGS step = 0.000041781 Function value and RMS = -10089.7042426411 0.0000291537 after 7152 LBFGS steps Proposed step size: 0.0000110938 New energy: -10089.7042426737 LBFGS step = 0.000011094 Function value and RMS = -10089.7042426737 0.0000148636 after 7153 LBFGS steps Proposed step size: 0.0000241930 New energy: -10089.7042426867 LBFGS step = 0.000024193 Function value and RMS = -10089.7042426867 0.0000120707 after 7154 LBFGS steps Proposed step size: 0.0000245019 New energy: -10089.7042426728 LBFGS step = 0.000024502 Function value and RMS = -10089.7042426728 0.0000138163 after 7155 LBFGS steps Proposed step size: 0.0000508011 New energy: -10089.7042426765 LBFGS step = 0.000050801 Function value and RMS = -10089.7042426765 0.0000251749 after 7156 LBFGS steps Proposed step size: 0.0000571716 New energy: -10089.7042426197 LBFGS step = 0.000057172 Function value and RMS = -10089.7042426197 0.0000161079 after 7157 LBFGS steps Proposed step size: 0.0000018581 New energy: -10089.7042426821 LBFGS step = 0.000001858 Function value and RMS = -10089.7042426821 0.0000108107 after 7158 LBFGS steps Proposed step size: 0.0000112171 New energy: -10089.7042426998 LBFGS step = 0.000011217 Function value and RMS = -10089.7042426998 0.0000141830 after 7159 LBFGS steps Proposed step size: 0.0000283028 New energy: -10089.7042426383 LBFGS step = 0.000028303 Function value and RMS = -10089.7042426383 0.0000250914 after 7160 LBFGS steps Proposed step size: 0.0000198585 New energy: -10089.7042426653 LBFGS step = 0.000019858 Function value and RMS = -10089.7042426653 0.0000164277 after 7161 LBFGS steps Proposed step size: 0.0000556658 New energy: -10089.7042427380 LBFGS step = 0.000055666 Function value and RMS = -10089.7042427380 0.0000120383 after 7162 LBFGS steps Proposed step size: 0.0000257243 New energy: -10089.7042426607 LBFGS step = 0.000025724 Function value and RMS = -10089.7042426607 0.0000145176 after 7163 LBFGS steps Proposed step size: 0.0000560332 New energy: -10089.7042427119 LBFGS step = 0.000056033 Function value and RMS = -10089.7042427119 0.0000141145 after 7164 LBFGS steps Proposed step size: 0.0000525611 New energy: -10089.7042427100 LBFGS step = 0.000052561 Function value and RMS = -10089.7042427100 0.0000319984 after 7165 LBFGS steps Proposed step size: 0.0000023203 New energy: -10089.7042426486 LBFGS step = 0.000002320 Function value and RMS = -10089.7042426486 0.0000140588 after 7166 LBFGS steps Proposed step size: 0.0000018741 New energy: -10089.7042426933 LBFGS step = 0.000001874 Function value and RMS = -10089.7042426933 0.0000110535 after 7167 LBFGS steps Proposed step size: 0.0000160926 New energy: -10089.7042426886 LBFGS step = 0.000016093 Function value and RMS = -10089.7042426886 0.0000134241 after 7168 LBFGS steps Proposed step size: 0.0000514781 New energy: -10089.7042427212 LBFGS step = 0.000051478 Function value and RMS = -10089.7042427212 0.0000256010 after 7169 LBFGS steps Proposed step size: 0.0000575625 New energy: -10089.7042427324 LBFGS step = 0.000057563 Function value and RMS = -10089.7042427324 0.0000145123 after 7170 LBFGS steps Proposed step size: 0.0000207908 New energy: -10089.7042427193 LBFGS step = 0.000020791 Function value and RMS = -10089.7042427193 0.0000106610 after 7171 LBFGS steps Proposed step size: 0.0000389460 New energy: -10089.7042427212 LBFGS step = 0.000038946 Function value and RMS = -10089.7042427212 0.0000166822 after 7172 LBFGS steps Proposed step size: 0.0000272870 New energy: -10089.7042426057 LBFGS step = 0.000027287 Function value and RMS = -10089.7042426057 0.0000215385 after 7173 LBFGS steps Proposed step size: 0.0000088769 New energy: -10089.7042427473 LBFGS step = 0.000008877 Function value and RMS = -10089.7042427473 0.0000148282 after 7174 LBFGS steps Proposed step size: 0.0000292024 New energy: -10089.7042426551 LBFGS step = 0.000029202 Function value and RMS = -10089.7042426551 0.0000135283 after 7175 LBFGS steps Proposed step size: 0.0000235241 New energy: -10089.7042426812 LBFGS step = 0.000023524 Function value and RMS = -10089.7042426812 0.0000167567 after 7176 LBFGS steps Proposed step size: 0.0000306516 New energy: -10089.7042426635 LBFGS step = 0.000030652 Function value and RMS = -10089.7042426635 0.0000153825 after 7177 LBFGS steps Proposed step size: 0.0000819025 New energy: -10089.7042426942 LBFGS step = 0.000081903 Function value and RMS = -10089.7042426942 0.0000407443 after 7178 LBFGS steps Proposed step size: 0.0000237512 New energy: -10089.7042426895 LBFGS step = 0.000023751 Function value and RMS = -10089.7042426895 0.0000115658 after 7179 LBFGS steps Proposed step size: 0.0000069829 New energy: -10089.7042426914 LBFGS step = 0.000006983 Function value and RMS = -10089.7042426914 0.0000098001 after 7180 LBFGS steps Proposed step size: 0.0000113580 New energy: -10089.7042427119 LBFGS step = 0.000011358 Function value and RMS = -10089.7042427119 0.0000142318 after 7181 LBFGS steps Proposed step size: 0.0000623189 New energy: -10089.7042426839 LBFGS step = 0.000062319 Function value and RMS = -10089.7042426839 0.0000406244 after 7182 LBFGS steps Proposed step size: 0.0000050015 New energy: -10089.7042426597 LBFGS step = 0.000005001 Function value and RMS = -10089.7042426597 0.0000134403 after 7183 LBFGS steps Proposed step size: 0.0000173051 New energy: -10089.7042427026 LBFGS step = 0.000017305 Function value and RMS = -10089.7042427026 0.0000093498 after 7184 LBFGS steps Proposed step size: 0.0000417901 New energy: -10089.7042427566 LBFGS step = 0.000041790 Function value and RMS = -10089.7042427566 0.0000130137 after 7185 LBFGS steps Proposed step size: 0.0000395147 New energy: -10089.7042427026 LBFGS step = 0.000039515 Function value and RMS = -10089.7042427026 0.0000158920 after 7186 LBFGS steps Proposed step size: 0.0000981304 New energy: -10089.7042426728 LBFGS step = 0.000098130 Function value and RMS = -10089.7042426728 0.0000359276 after 7187 LBFGS steps Proposed step size: 0.0000196542 New energy: -10089.7042426579 LBFGS step = 0.000019654 Function value and RMS = -10089.7042426579 0.0000107951 after 7188 LBFGS steps Proposed step size: 0.0000103153 New energy: -10089.7042427734 LBFGS step = 0.000010315 Function value and RMS = -10089.7042427734 0.0000107177 after 7189 LBFGS steps Proposed step size: 0.0000089069 New energy: -10089.7042427445 LBFGS step = 0.000008907 Function value and RMS = -10089.7042427445 0.0000137557 after 7190 LBFGS steps Proposed step size: 0.0000439304 New energy: -10089.7042427165 LBFGS step = 0.000043930 Function value and RMS = -10089.7042427165 0.0000346887 after 7191 LBFGS steps Proposed step size: 0.0000306055 New energy: -10089.7042427668 LBFGS step = 0.000030606 Function value and RMS = -10089.7042427668 0.0000139359 after 7192 LBFGS steps Proposed step size: 0.0000351898 New energy: -10089.7042426970 LBFGS step = 0.000035190 Function value and RMS = -10089.7042426970 0.0000104611 after 7193 LBFGS steps Proposed step size: 0.0000436210 New energy: -10089.7042427398 LBFGS step = 0.000043621 Function value and RMS = -10089.7042427398 0.0000128446 after 7194 LBFGS steps Proposed step size: 0.0000474550 New energy: -10089.7042427016 LBFGS step = 0.000047455 Function value and RMS = -10089.7042427016 0.0000156466 after 7195 LBFGS steps Proposed step size: 0.0000928287 New energy: -10089.7042426523 LBFGS step = 0.000092829 Function value and RMS = -10089.7042426523 0.0000460263 after 7196 LBFGS steps Proposed step size: 0.0000298446 New energy: -10089.7042427287 LBFGS step = 0.000029845 Function value and RMS = -10089.7042427287 0.0000114026 after 7197 LBFGS steps Proposed step size: 0.0000116281 New energy: -10089.7042427324 LBFGS step = 0.000011628 Function value and RMS = -10089.7042427324 0.0000098019 after 7198 LBFGS steps Proposed step size: 0.0000029896 New energy: -10089.7042427342 LBFGS step = 0.000002990 Function value and RMS = -10089.7042427342 0.0000133525 after 7199 LBFGS steps Proposed step size: 0.0000358337 New energy: -10089.7042427072 LBFGS step = 0.000035834 Function value and RMS = -10089.7042427072 0.0000189637 after 7200 LBFGS steps Proposed step size: 0.0000801432 New energy: -10089.7042427016 LBFGS step = 0.000080143 Function value and RMS = -10089.7042427016 0.0000235994 after 7201 LBFGS steps Proposed step size: 0.0000281255 New energy: -10089.7042426933 LBFGS step = 0.000028126 Function value and RMS = -10089.7042426933 0.0000113782 after 7202 LBFGS steps Proposed step size: 0.0000360765 New energy: -10089.7042427417 LBFGS step = 0.000036076 Function value and RMS = -10089.7042427417 0.0000127586 after 7203 LBFGS steps Proposed step size: 0.0000325517 New energy: -10089.7042427268 LBFGS step = 0.000032552 Function value and RMS = -10089.7042427268 0.0000158656 after 7204 LBFGS steps Proposed step size: 0.0000692469 New energy: -10089.7042426858 LBFGS step = 0.000069247 Function value and RMS = -10089.7042426858 0.0000332378 after 7205 LBFGS steps Proposed step size: 0.0000175463 New energy: -10089.7042427119 LBFGS step = 0.000017546 Function value and RMS = -10089.7042427119 0.0000139015 after 7206 LBFGS steps Proposed step size: 0.0000029677 New energy: -10089.7042426774 LBFGS step = 0.000002968 Function value and RMS = -10089.7042426774 0.0000120531 after 7207 LBFGS steps Proposed step size: 0.0000122100 New energy: -10089.7042427249 LBFGS step = 0.000012210 Function value and RMS = -10089.7042427249 0.0000155139 after 7208 LBFGS steps Proposed step size: 0.0000446504 New energy: -10089.7042427221 LBFGS step = 0.000044650 Function value and RMS = -10089.7042427221 0.0000207235 after 7209 LBFGS steps Proposed step size: 0.0000762872 New energy: -10089.7042427342 LBFGS step = 0.000076287 Function value and RMS = -10089.7042427342 0.0000201974 after 7210 LBFGS steps Proposed step size: 0.0000282603 New energy: -10089.7042427249 LBFGS step = 0.000028260 Function value and RMS = -10089.7042427249 0.0000118047 after 7211 LBFGS steps Proposed step size: 0.0000380587 New energy: -10089.7042427324 LBFGS step = 0.000038059 Function value and RMS = -10089.7042427324 0.0000146953 after 7212 LBFGS steps Proposed step size: 0.0000289112 New energy: -10089.7042427110 LBFGS step = 0.000028911 Function value and RMS = -10089.7042427110 0.0000182303 after 7213 LBFGS steps Proposed step size: 0.0000698670 New energy: -10089.7042427501 LBFGS step = 0.000069867 Function value and RMS = -10089.7042427501 0.0000218263 after 7214 LBFGS steps Proposed step size: 0.0000260163 New energy: -10089.7042427314 LBFGS step = 0.000026016 Function value and RMS = -10089.7042427314 0.0000172727 after 7215 LBFGS steps Proposed step size: 0.0000060084 New energy: -10089.7042427044 LBFGS step = 0.000006008 Function value and RMS = -10089.7042427044 0.0000137930 after 7216 LBFGS steps Proposed step size: 0.0000172315 New energy: -10089.7042427296 LBFGS step = 0.000017231 Function value and RMS = -10089.7042427296 0.0000150787 after 7217 LBFGS steps Proposed step size: 0.0000417586 New energy: -10089.7042427361 LBFGS step = 0.000041759 Function value and RMS = -10089.7042427361 0.0000207192 after 7218 LBFGS steps Proposed step size: 0.0000544560 New energy: -10089.7042427193 LBFGS step = 0.000054456 Function value and RMS = -10089.7042427193 0.0000150899 after 7219 LBFGS steps Proposed step size: 0.0000421431 New energy: -10089.7042427352 LBFGS step = 0.000042143 Function value and RMS = -10089.7042427352 0.0000129616 after 7220 LBFGS steps Proposed step size: 0.0000401289 New energy: -10089.7042427966 LBFGS step = 0.000040129 Function value and RMS = -10089.7042427966 0.0000174065 after 7221 LBFGS steps Proposed step size: 0.0000269231 New energy: -10089.7042426085 LBFGS step = 0.000026923 Function value and RMS = -10089.7042426085 0.0000164549 after 7222 LBFGS steps Proposed step size: 0.0000334641 New energy: -10089.7042427212 LBFGS step = 0.000033464 Function value and RMS = -10089.7042427212 0.0000144186 after 7223 LBFGS steps Proposed step size: 0.0000359651 New energy: -10089.7042427007 LBFGS step = 0.000035965 Function value and RMS = -10089.7042427007 0.0000239169 after 7224 LBFGS steps Proposed step size: 0.0000116136 New energy: -10089.7042427203 LBFGS step = 0.000011614 Function value and RMS = -10089.7042427203 0.0000137136 after 7225 LBFGS steps Proposed step size: 0.0000196562 New energy: -10089.7042427110 LBFGS step = 0.000019656 Function value and RMS = -10089.7042427110 0.0000140833 after 7226 LBFGS steps Proposed step size: 0.0000387920 New energy: -10089.7042427445 LBFGS step = 0.000038792 Function value and RMS = -10089.7042427445 0.0000154109 after 7227 LBFGS steps Proposed step size: 0.0000681803 New energy: -10089.7042427622 LBFGS step = 0.000068180 Function value and RMS = -10089.7042427622 0.0000314457 after 7228 LBFGS steps Proposed step size: 0.0000285543 New energy: -10089.7042426774 LBFGS step = 0.000028554 Function value and RMS = -10089.7042426774 0.0000131599 after 7229 LBFGS steps Proposed step size: 0.0000170198 New energy: -10089.7042427650 LBFGS step = 0.000017020 Function value and RMS = -10089.7042427650 0.0000113158 after 7230 LBFGS steps Proposed step size: 0.0000241581 New energy: -10089.7042427538 LBFGS step = 0.000024158 Function value and RMS = -10089.7042427538 0.0000145134 after 7231 LBFGS steps Proposed step size: 0.0000405827 New energy: -10089.7042427370 LBFGS step = 0.000040583 Function value and RMS = -10089.7042427370 0.0000252409 after 7232 LBFGS steps Proposed step size: 0.0000389403 New energy: -10089.7042427864 LBFGS step = 0.000038940 Function value and RMS = -10089.7042427864 0.0000137775 after 7233 LBFGS steps Proposed step size: 0.0000263251 New energy: -10089.7042427436 LBFGS step = 0.000026325 Function value and RMS = -10089.7042427436 0.0000115008 after 7234 LBFGS steps Proposed step size: 0.0000319945 New energy: -10089.7042426625 LBFGS step = 0.000031994 Function value and RMS = -10089.7042426625 0.0000190637 after 7235 LBFGS steps Proposed step size: 0.0000292878 New energy: -10089.7042427836 LBFGS step = 0.000029288 Function value and RMS = -10089.7042427836 0.0000164916 after 7236 LBFGS steps Proposed step size: 0.0000251498 New energy: -10089.7042427696 LBFGS step = 0.000025150 Function value and RMS = -10089.7042427696 0.0000135690 after 7237 LBFGS steps Proposed step size: 0.0000581544 New energy: -10089.7042427910 LBFGS step = 0.000058154 Function value and RMS = -10089.7042427910 0.0000218229 after 7238 LBFGS steps Proposed step size: 0.0000352951 New energy: -10089.7042427752 LBFGS step = 0.000035295 Function value and RMS = -10089.7042427752 0.0000200257 after 7239 LBFGS steps Proposed step size: 0.0000018128 New energy: -10089.7042427380 LBFGS step = 0.000001813 Function value and RMS = -10089.7042427380 0.0000137568 after 7240 LBFGS steps Proposed step size: 0.0000256571 New energy: -10089.7042427929 LBFGS step = 0.000025657 Function value and RMS = -10089.7042427929 0.0000131589 after 7241 LBFGS steps Proposed step size: 0.0000288412 New energy: -10089.7042427566 LBFGS step = 0.000028841 Function value and RMS = -10089.7042427566 0.0000168830 after 7242 LBFGS steps Proposed step size: 0.0000573185 New energy: -10089.7042427240 LBFGS step = 0.000057318 Function value and RMS = -10089.7042427240 0.0000144857 after 7243 LBFGS steps Proposed step size: 0.0000585826 New energy: -10089.7042427137 LBFGS step = 0.000058583 Function value and RMS = -10089.7042427137 0.0000285377 after 7244 LBFGS steps Proposed step size: 0.0000312755 New energy: -10089.7042427985 LBFGS step = 0.000031276 Function value and RMS = -10089.7042427985 0.0000140360 after 7245 LBFGS steps Proposed step size: 0.0000126124 New energy: -10089.7042427910 LBFGS step = 0.000012612 Function value and RMS = -10089.7042427910 0.0000121273 after 7246 LBFGS steps Proposed step size: 0.0000183875 New energy: -10089.7042427557 LBFGS step = 0.000018387 Function value and RMS = -10089.7042427557 0.0000152685 after 7247 LBFGS steps Proposed step size: 0.0000484831 New energy: -10089.7042427529 LBFGS step = 0.000048483 Function value and RMS = -10089.7042427529 0.0000256022 after 7248 LBFGS steps Proposed step size: 0.0000137305 New energy: -10089.7042427277 LBFGS step = 0.000013730 Function value and RMS = -10089.7042427277 0.0000127849 after 7249 LBFGS steps Proposed step size: 0.0000241688 New energy: -10089.7042427799 LBFGS step = 0.000024169 Function value and RMS = -10089.7042427799 0.0000125509 after 7250 LBFGS steps Proposed step size: 0.0000290547 New energy: -10089.7042427994 LBFGS step = 0.000029055 Function value and RMS = -10089.7042427994 0.0000145719 after 7251 LBFGS steps Proposed step size: 0.0000711826 New energy: -10089.7042427249 LBFGS step = 0.000071183 Function value and RMS = -10089.7042427249 0.0000371114 after 7252 LBFGS steps Proposed step size: 0.0000183797 New energy: -10089.7042427491 LBFGS step = 0.000018380 Function value and RMS = -10089.7042427491 0.0000136732 after 7253 LBFGS steps Proposed step size: 0.0000083585 New energy: -10089.7042427510 LBFGS step = 0.000008358 Function value and RMS = -10089.7042427510 0.0000110543 after 7254 LBFGS steps Proposed step size: 0.0000233455 New energy: -10089.7042427650 LBFGS step = 0.000023345 Function value and RMS = -10089.7042427650 0.0000135980 after 7255 LBFGS steps Proposed step size: 0.0000470923 New energy: -10089.7042426988 LBFGS step = 0.000047092 Function value and RMS = -10089.7042426988 0.0000263295 after 7256 LBFGS steps Proposed step size: 0.0000419469 New energy: -10089.7042427287 LBFGS step = 0.000041947 Function value and RMS = -10089.7042427287 0.0000151425 after 7257 LBFGS steps Proposed step size: 0.0000368012 New energy: -10089.7042427538 LBFGS step = 0.000036801 Function value and RMS = -10089.7042427538 0.0000119422 after 7258 LBFGS steps Proposed step size: 0.0000437420 New energy: -10089.7042427585 LBFGS step = 0.000043742 Function value and RMS = -10089.7042427585 0.0000185333 after 7259 LBFGS steps Proposed step size: 0.0000449373 New energy: -10089.7042427100 LBFGS step = 0.000044937 Function value and RMS = -10089.7042427100 0.0000201633 after 7260 LBFGS steps Proposed step size: 0.0000113153 New energy: -10089.7042427743 LBFGS step = 0.000011315 Function value and RMS = -10089.7042427743 0.0000133156 after 7261 LBFGS steps Proposed step size: 0.0000306028 New energy: -10089.7042427072 LBFGS step = 0.000030603 Function value and RMS = -10089.7042427072 0.0000138418 after 7262 LBFGS steps Proposed step size: 0.0000286206 New energy: -10089.7042427398 LBFGS step = 0.000028621 Function value and RMS = -10089.7042427398 0.0000187219 after 7263 LBFGS steps Proposed step size: 0.0000360498 New energy: -10089.7042427789 LBFGS step = 0.000036050 Function value and RMS = -10089.7042427789 0.0000156505 after 7264 LBFGS steps Proposed step size: 0.0000876324 New energy: -10089.7042427342 LBFGS step = 0.000087632 Function value and RMS = -10089.7042427342 0.0000381939 after 7265 LBFGS steps Proposed step size: 0.0000147885 New energy: -10089.7042427482 LBFGS step = 0.000014789 Function value and RMS = -10089.7042427482 0.0000128183 after 7266 LBFGS steps Proposed step size: 0.0000022036 New energy: -10089.7042427557 LBFGS step = 0.000002204 Function value and RMS = -10089.7042427557 0.0000112250 after 7267 LBFGS steps Proposed step size: 0.0000293233 New energy: -10089.7042427575 LBFGS step = 0.000029323 Function value and RMS = -10089.7042427575 0.0000145246 after 7268 LBFGS steps Proposed step size: 0.0000648784 New energy: -10089.7042427436 LBFGS step = 0.000064878 Function value and RMS = -10089.7042427436 0.0000429530 after 7269 LBFGS steps Proposed step size: 0.0000040760 New energy: -10089.7042427361 LBFGS step = 0.000004076 Function value and RMS = -10089.7042427361 0.0000150712 after 7270 LBFGS steps Proposed step size: 0.0000204051 New energy: -10089.7042427240 LBFGS step = 0.000020405 Function value and RMS = -10089.7042427240 0.0000101880 after 7271 LBFGS steps Proposed step size: 0.0000443082 New energy: -10089.7042428087 LBFGS step = 0.000044308 Function value and RMS = -10089.7042428087 0.0000137774 after 7272 LBFGS steps Proposed step size: 0.0000443287 New energy: -10089.7042427529 LBFGS step = 0.000044329 Function value and RMS = -10089.7042427529 0.0000156082 after 7273 LBFGS steps Proposed step size: 0.0001128572 New energy: -10089.7042428022 LBFGS step = 0.000112857 Function value and RMS = -10089.7042428022 0.0000592933 after 7274 LBFGS steps Proposed step size: 0.0000231324 New energy: -10089.7042427696 LBFGS step = 0.000023132 Function value and RMS = -10089.7042427696 0.0000131662 after 7275 LBFGS steps Proposed step size: 0.0000068736 New energy: -10089.7042427845 LBFGS step = 0.000006874 Function value and RMS = -10089.7042427845 0.0000097335 after 7276 LBFGS steps Proposed step size: 0.0000134611 New energy: -10089.7042428050 LBFGS step = 0.000013461 Function value and RMS = -10089.7042428050 0.0000130086 after 7277 LBFGS steps Proposed step size: 0.0000381664 New energy: -10089.7042427901 LBFGS step = 0.000038166 Function value and RMS = -10089.7042427901 0.0000168400 after 7278 LBFGS steps Proposed step size: 0.0001077832 New energy: -10089.7042428013 LBFGS step = 0.000107783 Function value and RMS = -10089.7042428013 0.0000358222 after 7279 LBFGS steps Proposed step size: 0.0000040006 New energy: -10089.7042427938 LBFGS step = 0.000004001 Function value and RMS = -10089.7042427938 0.0000116409 after 7280 LBFGS steps Proposed step size: 0.0000101914 New energy: -10089.7042427771 LBFGS step = 0.000010191 Function value and RMS = -10089.7042427771 0.0000118607 after 7281 LBFGS steps Proposed step size: 0.0000308452 New energy: -10089.7042427845 LBFGS step = 0.000030845 Function value and RMS = -10089.7042427845 0.0000149918 after 7282 LBFGS steps Proposed step size: 0.0000637199 New energy: -10089.7042426784 LBFGS step = 0.000063720 Function value and RMS = -10089.7042426784 0.0000313054 after 7283 LBFGS steps Proposed step size: 0.0000493501 New energy: -10089.7042427445 LBFGS step = 0.000049350 Function value and RMS = -10089.7042427445 0.0000144992 after 7284 LBFGS steps Proposed step size: 0.0000181446 New energy: -10089.7042428041 LBFGS step = 0.000018145 Function value and RMS = -10089.7042428041 0.0000111585 after 7285 LBFGS steps Proposed step size: 0.0000324338 New energy: -10089.7042428292 LBFGS step = 0.000032434 Function value and RMS = -10089.7042428292 0.0000151103 after 7286 LBFGS steps Proposed step size: 0.0000470142 New energy: -10089.7042427771 LBFGS step = 0.000047014 Function value and RMS = -10089.7042427771 0.0000252984 after 7287 LBFGS steps Proposed step size: 0.0000223077 New energy: -10089.7042427724 LBFGS step = 0.000022308 Function value and RMS = -10089.7042427724 0.0000149880 after 7288 LBFGS steps Proposed step size: 0.0000361768 New energy: -10089.7042427678 LBFGS step = 0.000036177 Function value and RMS = -10089.7042427678 0.0000116061 after 7289 LBFGS steps Proposed step size: 0.0000270211 New energy: -10089.7042427855 LBFGS step = 0.000027021 Function value and RMS = -10089.7042427855 0.0000143635 after 7290 LBFGS steps Proposed step size: 0.0000633498 New energy: -10089.7042427752 LBFGS step = 0.000063350 Function value and RMS = -10089.7042427752 0.0000226017 after 7291 LBFGS steps Proposed step size: 0.0000357486 New energy: -10089.7042427389 LBFGS step = 0.000035749 Function value and RMS = -10089.7042427389 0.0000150469 after 7292 LBFGS steps Proposed step size: 0.0000220262 New energy: -10089.7042427827 LBFGS step = 0.000022026 Function value and RMS = -10089.7042427827 0.0000132137 after 7293 LBFGS steps Proposed step size: 0.0000334866 New energy: -10089.7042427817 LBFGS step = 0.000033487 Function value and RMS = -10089.7042427817 0.0000190499 after 7294 LBFGS steps Proposed step size: 0.0000367274 New energy: -10089.7042427463 LBFGS step = 0.000036727 Function value and RMS = -10089.7042427463 0.0000176627 after 7295 LBFGS steps Proposed step size: 0.0000307789 New energy: -10089.7042426858 LBFGS step = 0.000030779 Function value and RMS = -10089.7042426858 0.0000142105 after 7296 LBFGS steps Proposed step size: 0.0000670726 New energy: -10089.7042427929 LBFGS step = 0.000067073 Function value and RMS = -10089.7042427929 0.0000234675 after 7297 LBFGS steps Proposed step size: 0.0000303788 New energy: -10089.7042428041 LBFGS step = 0.000030379 Function value and RMS = -10089.7042428041 0.0000157312 after 7298 LBFGS steps Proposed step size: 0.0000064304 New energy: -10089.7042428302 LBFGS step = 0.000006430 Function value and RMS = -10089.7042428302 0.0000132397 after 7299 LBFGS steps Proposed step size: 0.0000452400 New energy: -10089.7042428069 LBFGS step = 0.000045240 Function value and RMS = -10089.7042428069 0.0000206304 after 7300 LBFGS steps Proposed step size: 0.0000394841 New energy: -10089.7042427547 LBFGS step = 0.000039484 Function value and RMS = -10089.7042427547 0.0000238223 after 7301 LBFGS steps Proposed step size: 0.0000018875 New energy: -10089.7042428143 LBFGS step = 0.000001887 Function value and RMS = -10089.7042428143 0.0000126587 after 7302 LBFGS steps Proposed step size: 0.0000145043 New energy: -10089.7042428395 LBFGS step = 0.000014504 Function value and RMS = -10089.7042428395 0.0000096217 after 7303 LBFGS steps Proposed step size: 0.0000297324 New energy: -10089.7042427482 LBFGS step = 0.000029732 Function value and RMS = -10089.7042427482 0.0000138409 after 7304 LBFGS steps Proposed step size: 0.0000412423 New energy: -10089.7042427799 LBFGS step = 0.000041242 Function value and RMS = -10089.7042427799 0.0000143536 after 7305 LBFGS steps Proposed step size: 0.0001087178 New energy: -10089.7042426849 LBFGS step = 0.000108718 Function value and RMS = -10089.7042426849 0.0000807204 after 7306 LBFGS steps Proposed step size: 0.0000340223 New energy: -10089.7042428274 LBFGS step = 0.000034022 Function value and RMS = -10089.7042428274 0.0000121750 after 7307 LBFGS steps Proposed step size: 0.0000011447 New energy: -10089.7042427948 LBFGS step = 0.000001145 Function value and RMS = -10089.7042427948 0.0000090692 after 7308 LBFGS steps Proposed step size: 0.0000247803 New energy: -10089.7042427938 LBFGS step = 0.000024780 Function value and RMS = -10089.7042427938 0.0000115093 after 7309 LBFGS steps Proposed step size: 0.0000341050 New energy: -10089.7042427678 LBFGS step = 0.000034105 Function value and RMS = -10089.7042427678 0.0000145020 after 7310 LBFGS steps Proposed step size: 0.0000995479 New energy: -10089.7042428507 LBFGS step = 0.000099548 Function value and RMS = -10089.7042428507 0.0000351945 after 7311 LBFGS steps Proposed step size: 0.0000060816 New energy: -10089.7042427938 LBFGS step = 0.000006082 Function value and RMS = -10089.7042427938 0.0000110620 after 7312 LBFGS steps Proposed step size: 0.0000009527 New energy: -10089.7042427985 LBFGS step = 0.000000953 Function value and RMS = -10089.7042427985 0.0000105475 after 7313 LBFGS steps Proposed step size: 0.0000195845 New energy: -10089.7042428246 LBFGS step = 0.000019585 Function value and RMS = -10089.7042428246 0.0000146140 after 7314 LBFGS steps Proposed step size: 0.0000585982 New energy: -10089.7042429047 LBFGS step = 0.000058598 Function value and RMS = -10089.7042429047 0.0000326575 after 7315 LBFGS steps Proposed step size: 0.0000084390 New energy: -10089.7042428581 LBFGS step = 0.000008439 Function value and RMS = -10089.7042428581 0.0000125404 after 7316 LBFGS steps Proposed step size: 0.0000187365 New energy: -10089.7042428087 LBFGS step = 0.000018736 Function value and RMS = -10089.7042428087 0.0000102840 after 7317 LBFGS steps Proposed step size: 0.0000301508 New energy: -10089.7042428171 LBFGS step = 0.000030151 Function value and RMS = -10089.7042428171 0.0000129368 after 7318 LBFGS steps Proposed step size: 0.0000491797 New energy: -10089.7042427864 LBFGS step = 0.000049180 Function value and RMS = -10089.7042427864 0.0000172179 after 7319 LBFGS steps Proposed step size: 0.0000897855 New energy: -10089.7042428087 LBFGS step = 0.000089785 Function value and RMS = -10089.7042428087 0.0000305076 after 7320 LBFGS steps Proposed step size: 0.0000166480 New energy: -10089.7042428488 LBFGS step = 0.000016648 Function value and RMS = -10089.7042428488 0.0000110874 after 7321 LBFGS steps Proposed step size: 0.0000074502 New energy: -10089.7042428227 LBFGS step = 0.000007450 Function value and RMS = -10089.7042428227 0.0000110770 after 7322 LBFGS steps Proposed step size: 0.0000110486 New energy: -10089.7042427817 LBFGS step = 0.000011049 Function value and RMS = -10089.7042427817 0.0000146026 after 7323 LBFGS steps Proposed step size: 0.0000405238 New energy: -10089.7042427650 LBFGS step = 0.000040524 Function value and RMS = -10089.7042427650 0.0000251990 after 7324 LBFGS steps Proposed step size: 0.0000535210 New energy: -10089.7042427436 LBFGS step = 0.000053521 Function value and RMS = -10089.7042427436 0.0000130971 after 7325 LBFGS steps Proposed step size: 0.0000333803 New energy: -10089.7042427510 LBFGS step = 0.000033380 Function value and RMS = -10089.7042427510 0.0000102843 after 7326 LBFGS steps Proposed step size: 0.0000479756 New energy: -10089.7042427305 LBFGS step = 0.000047976 Function value and RMS = -10089.7042427305 0.0000153038 after 7327 LBFGS steps Proposed step size: 0.0000394630 New energy: -10089.7042427622 LBFGS step = 0.000039463 Function value and RMS = -10089.7042427622 0.0000218512 after 7328 LBFGS steps Proposed step size: 0.0000123894 New energy: -10089.7042428227 LBFGS step = 0.000012389 Function value and RMS = -10089.7042428227 0.0000143054 after 7329 LBFGS steps Proposed step size: 0.0000146991 New energy: -10089.7042428246 LBFGS step = 0.000014699 Function value and RMS = -10089.7042428246 0.0000117932 after 7330 LBFGS steps Proposed step size: 0.0000146274 New energy: -10089.7042427594 LBFGS step = 0.000014627 Function value and RMS = -10089.7042427594 0.0000158008 after 7331 LBFGS steps Proposed step size: 0.0000301677 New energy: -10089.7042427631 LBFGS step = 0.000030168 Function value and RMS = -10089.7042427631 0.0000141436 after 7332 LBFGS steps Proposed step size: 0.0000602549 New energy: -10089.7042428330 LBFGS step = 0.000060255 Function value and RMS = -10089.7042428330 0.0000261054 after 7333 LBFGS steps Proposed step size: 0.0000422432 New energy: -10089.7042427827 LBFGS step = 0.000042243 Function value and RMS = -10089.7042427827 0.0000117172 after 7334 LBFGS steps Proposed step size: 0.0000054918 New energy: -10089.7042427957 LBFGS step = 0.000005492 Function value and RMS = -10089.7042427957 0.0000105803 after 7335 LBFGS steps Proposed step size: 0.0000236829 New energy: -10089.7042427268 LBFGS step = 0.000023683 Function value and RMS = -10089.7042427268 0.0000130360 after 7336 LBFGS steps Proposed step size: 0.0000453483 New energy: -10089.7042427706 LBFGS step = 0.000045348 Function value and RMS = -10089.7042427706 0.0000403095 after 7337 LBFGS steps Proposed step size: 0.0000038733 New energy: -10089.7042428087 LBFGS step = 0.000003873 Function value and RMS = -10089.7042428087 0.0000131864 after 7338 LBFGS steps Proposed step size: 0.0000101414 New energy: -10089.7042427687 LBFGS step = 0.000010141 Function value and RMS = -10089.7042427687 0.0000084728 after 7339 LBFGS steps Proposed step size: 0.0000273724 New energy: -10089.7042428143 LBFGS step = 0.000027372 Function value and RMS = -10089.7042428143 0.0000118066 after 7340 LBFGS steps Proposed step size: 0.0000326945 New energy: -10089.7042428302 LBFGS step = 0.000032695 Function value and RMS = -10089.7042428302 0.0000131104 after 7341 LBFGS steps Proposed step size: 0.0000740843 New energy: -10089.7042428060 LBFGS step = 0.000074084 Function value and RMS = -10089.7042428060 0.0000495485 after 7342 LBFGS steps Proposed step size: 0.0000051040 New energy: -10089.7042428348 LBFGS step = 0.000005104 Function value and RMS = -10089.7042428348 0.0000114336 after 7343 LBFGS steps Proposed step size: 0.0000014658 New energy: -10089.7042427585 LBFGS step = 0.000001466 Function value and RMS = -10089.7042427585 0.0000082757 after 7344 LBFGS steps Proposed step size: 0.0000178800 New energy: -10089.7042427836 LBFGS step = 0.000017880 Function value and RMS = -10089.7042427836 0.0000109866 after 7345 LBFGS steps Proposed step size: 0.0000300994 New energy: -10089.7042427845 LBFGS step = 0.000030099 Function value and RMS = -10089.7042427845 0.0000135050 after 7346 LBFGS steps Proposed step size: 0.0000798699 New energy: -10089.7042427678 LBFGS step = 0.000079870 Function value and RMS = -10089.7042427678 0.0000315833 after 7347 LBFGS steps Proposed step size: 0.0000043848 New energy: -10089.7042428060 LBFGS step = 0.000004385 Function value and RMS = -10089.7042428060 0.0000096957 after 7348 LBFGS steps Proposed step size: 0.0000034956 New energy: -10089.7042428050 LBFGS step = 0.000003496 Function value and RMS = -10089.7042428050 0.0000097350 after 7349 LBFGS steps Proposed step size: 0.0000225630 New energy: -10089.7042428544 LBFGS step = 0.000022563 Function value and RMS = -10089.7042428544 0.0000134534 after 7350 LBFGS steps Proposed step size: 0.0000516475 New energy: -10089.7042428004 LBFGS step = 0.000051648 Function value and RMS = -10089.7042428004 0.0000362540 after 7351 LBFGS steps Proposed step size: 0.0000118977 New energy: -10089.7042427780 LBFGS step = 0.000011898 Function value and RMS = -10089.7042427780 0.0000125734 after 7352 LBFGS steps Proposed step size: 0.0000158664 New energy: -10089.7042427650 LBFGS step = 0.000015866 Function value and RMS = -10089.7042427650 0.0000092205 after 7353 LBFGS steps Proposed step size: 0.0000281174 New energy: -10089.7042428618 LBFGS step = 0.000028117 Function value and RMS = -10089.7042428618 0.0000117842 after 7354 LBFGS steps Proposed step size: 0.0000402823 New energy: -10089.7042428413 LBFGS step = 0.000040282 Function value and RMS = -10089.7042428413 0.0000132383 after 7355 LBFGS steps Proposed step size: 0.0000846396 New energy: -10089.7042428507 LBFGS step = 0.000084640 Function value and RMS = -10089.7042428507 0.0000465184 after 7356 LBFGS steps Proposed step size: 0.0000123766 New energy: -10089.7042427817 LBFGS step = 0.000012377 Function value and RMS = -10089.7042427817 0.0000121017 after 7357 LBFGS steps Proposed step size: 0.0000015012 New energy: -10089.7042427836 LBFGS step = 0.000001501 Function value and RMS = -10089.7042427836 0.0000082911 after 7358 LBFGS steps Proposed step size: 0.0000168648 New energy: -10089.7042427827 LBFGS step = 0.000016865 Function value and RMS = -10089.7042427827 0.0000109749 after 7359 LBFGS steps Proposed step size: 0.0000343229 New energy: -10089.7042428143 LBFGS step = 0.000034323 Function value and RMS = -10089.7042428143 0.0000146649 after 7360 LBFGS steps Proposed step size: 0.0000861631 New energy: -10089.7042427585 LBFGS step = 0.000086163 Function value and RMS = -10089.7042427585 0.0000266409 after 7361 LBFGS steps Proposed step size: 0.0000028177 New energy: -10089.7042427994 LBFGS step = 0.000002818 Function value and RMS = -10089.7042427994 0.0000100936 after 7362 LBFGS steps Proposed step size: 0.0000055873 New energy: -10089.7042427761 LBFGS step = 0.000005587 Function value and RMS = -10089.7042427761 0.0000104084 after 7363 LBFGS steps Proposed step size: 0.0000219773 New energy: -10089.7042428311 LBFGS step = 0.000021977 Function value and RMS = -10089.7042428311 0.0000140200 after 7364 LBFGS steps Proposed step size: 0.0000511798 New energy: -10089.7042428721 LBFGS step = 0.000051180 Function value and RMS = -10089.7042428721 0.0000300638 after 7365 LBFGS steps Proposed step size: 0.0000145217 New energy: -10089.7042428013 LBFGS step = 0.000014522 Function value and RMS = -10089.7042428013 0.0000118736 after 7366 LBFGS steps Proposed step size: 0.0000173749 New energy: -10089.7042428842 LBFGS step = 0.000017375 Function value and RMS = -10089.7042428842 0.0000098772 after 7367 LBFGS steps Proposed step size: 0.0000245783 New energy: -10089.7042428423 LBFGS step = 0.000024578 Function value and RMS = -10089.7042428423 0.0000121274 after 7368 LBFGS steps Proposed step size: 0.0000473245 New energy: -10089.7042428302 LBFGS step = 0.000047324 Function value and RMS = -10089.7042428302 0.0000171208 after 7369 LBFGS steps Proposed step size: 0.0000788187 New energy: -10089.7042428153 LBFGS step = 0.000078819 Function value and RMS = -10089.7042428153 0.0000261563 after 7370 LBFGS steps Proposed step size: 0.0000138682 New energy: -10089.7042428823 LBFGS step = 0.000013868 Function value and RMS = -10089.7042428823 0.0000094939 after 7371 LBFGS steps Proposed step size: 0.0000037925 New energy: -10089.7042428153 LBFGS step = 0.000003792 Function value and RMS = -10089.7042428153 0.0000099779 after 7372 LBFGS steps Proposed step size: 0.0000111403 New energy: -10089.7042428190 LBFGS step = 0.000011140 Function value and RMS = -10089.7042428190 0.0000126883 after 7373 LBFGS steps Proposed step size: 0.0000430623 New energy: -10089.7042428888 LBFGS step = 0.000043062 Function value and RMS = -10089.7042428888 0.0000309746 after 7374 LBFGS steps Proposed step size: 0.0000261972 New energy: -10089.7042428125 LBFGS step = 0.000026197 Function value and RMS = -10089.7042428125 0.0000120450 after 7375 LBFGS steps Proposed step size: 0.0000235746 New energy: -10089.7042428246 LBFGS step = 0.000023575 Function value and RMS = -10089.7042428246 0.0000092990 after 7376 LBFGS steps Proposed step size: 0.0000325416 New energy: -10089.7042428153 LBFGS step = 0.000032542 Function value and RMS = -10089.7042428153 0.0000117692 after 7377 LBFGS steps Proposed step size: 0.0000392321 New energy: -10089.7042428441 LBFGS step = 0.000039232 Function value and RMS = -10089.7042428441 0.0000146878 after 7378 LBFGS steps Proposed step size: 0.0000787462 New energy: -10089.7042428525 LBFGS step = 0.000078746 Function value and RMS = -10089.7042428525 0.0000369317 after 7379 LBFGS steps Proposed step size: 0.0000158613 New energy: -10089.7042428767 LBFGS step = 0.000015861 Function value and RMS = -10089.7042428767 0.0000105386 after 7380 LBFGS steps Proposed step size: 0.0000093961 New energy: -10089.7042428283 LBFGS step = 0.000009396 Function value and RMS = -10089.7042428283 0.0000089405 after 7381 LBFGS steps Proposed step size: 0.0000042001 New energy: -10089.7042428283 LBFGS step = 0.000004200 Function value and RMS = -10089.7042428283 0.0000113372 after 7382 LBFGS steps Proposed step size: 0.0000277199 New energy: -10089.7042428087 LBFGS step = 0.000027720 Function value and RMS = -10089.7042428087 0.0000189660 after 7383 LBFGS steps Proposed step size: 0.0000484250 New energy: -10089.7042428451 LBFGS step = 0.000048425 Function value and RMS = -10089.7042428451 0.0000139783 after 7384 LBFGS steps Proposed step size: 0.0000301175 New energy: -10089.7042429037 LBFGS step = 0.000030118 Function value and RMS = -10089.7042429037 0.0000096512 after 7385 LBFGS steps Proposed step size: 0.0000494746 New energy: -10089.7042428032 LBFGS step = 0.000049475 Function value and RMS = -10089.7042428032 0.0000141123 after 7386 LBFGS steps Proposed step size: 0.0000223266 New energy: -10089.7042428060 LBFGS step = 0.000022327 Function value and RMS = -10089.7042428060 0.0000172378 after 7387 LBFGS steps Proposed step size: 0.0000079126 New energy: -10089.7042428246 LBFGS step = 0.000007913 Function value and RMS = -10089.7042428246 0.0000141304 after 7388 LBFGS steps Proposed step size: 0.0000310707 New energy: -10089.7042428199 LBFGS step = 0.000031071 Function value and RMS = -10089.7042428199 0.0000209246 after 7389 LBFGS steps Proposed step size: 0.0000198765 New energy: -10089.7042428628 LBFGS step = 0.000019876 Function value and RMS = -10089.7042428628 0.0000196136 after 7390 LBFGS steps Proposed step size: 0.0000016551 New energy: -10089.7042428320 LBFGS step = 0.000001655 Function value and RMS = -10089.7042428320 0.0000116018 after 7391 LBFGS steps Proposed step size: 0.0000220502 New energy: -10089.7042428385 LBFGS step = 0.000022050 Function value and RMS = -10089.7042428385 0.0000090512 after 7392 LBFGS steps Proposed step size: 0.0000277851 New energy: -10089.7042428162 LBFGS step = 0.000027785 Function value and RMS = -10089.7042428162 0.0000111552 after 7393 LBFGS steps Proposed step size: 0.0000403955 New energy: -10089.7042428628 LBFGS step = 0.000040395 Function value and RMS = -10089.7042428628 0.0000149368 after 7394 LBFGS steps Proposed step size: 0.0000953488 New energy: -10089.7042428991 LBFGS step = 0.000095349 Function value and RMS = -10089.7042428991 0.0000418819 after 7395 LBFGS steps Proposed step size: 0.0000360169 New energy: -10089.7042428991 LBFGS step = 0.000036017 Function value and RMS = -10089.7042428991 0.0000087468 after 7396 LBFGS steps Proposed step size: 0.0000058711 New energy: -10089.7042428283 LBFGS step = 0.000005871 Function value and RMS = -10089.7042428283 0.0000078281 after 7397 LBFGS steps Proposed step size: 0.0000075669 New energy: -10089.7042428218 LBFGS step = 0.000007567 Function value and RMS = -10089.7042428218 0.0000107051 after 7398 LBFGS steps Proposed step size: 0.0000292814 New energy: -10089.7042428683 LBFGS step = 0.000029281 Function value and RMS = -10089.7042428683 0.0000265366 after 7399 LBFGS steps Proposed step size: 0.0000202260 New energy: -10089.7042427873 LBFGS step = 0.000020226 Function value and RMS = -10089.7042427873 0.0000115892 after 7400 LBFGS steps Proposed step size: 0.0000287951 New energy: -10089.7042428423 LBFGS step = 0.000028795 Function value and RMS = -10089.7042428423 0.0000090292 after 7401 LBFGS steps Proposed step size: 0.0000319011 New energy: -10089.7042428209 LBFGS step = 0.000031901 Function value and RMS = -10089.7042428209 0.0000108929 after 7402 LBFGS steps Proposed step size: 0.0000397855 New energy: -10089.7042428413 LBFGS step = 0.000039785 Function value and RMS = -10089.7042428413 0.0000150161 after 7403 LBFGS steps Proposed step size: 0.0000687093 New energy: -10089.7042429084 LBFGS step = 0.000068709 Function value and RMS = -10089.7042429084 0.0000247618 after 7404 LBFGS steps Proposed step size: 0.0000159925 New energy: -10089.7042427920 LBFGS step = 0.000015993 Function value and RMS = -10089.7042427920 0.0000095755 after 7405 LBFGS steps Proposed step size: 0.0000114273 New energy: -10089.7042428507 LBFGS step = 0.000011427 Function value and RMS = -10089.7042428507 0.0000098682 after 7406 LBFGS steps Proposed step size: 0.0000052413 New energy: -10089.7042428777 LBFGS step = 0.000005241 Function value and RMS = -10089.7042428777 0.0000123805 after 7407 LBFGS steps Proposed step size: 0.0000380821 New energy: -10089.7042429298 LBFGS step = 0.000038082 Function value and RMS = -10089.7042429298 0.0000259563 after 7408 LBFGS steps Proposed step size: 0.0000394280 New energy: -10089.7042427864 LBFGS step = 0.000039428 Function value and RMS = -10089.7042427864 0.0000121399 after 7409 LBFGS steps Proposed step size: 0.0000283493 New energy: -10089.7042428283 LBFGS step = 0.000028349 Function value and RMS = -10089.7042428283 0.0000093078 after 7410 LBFGS steps Proposed step size: 0.0000421579 New energy: -10089.7042428432 LBFGS step = 0.000042158 Function value and RMS = -10089.7042428432 0.0000120509 after 7411 LBFGS steps Proposed step size: 0.0000368320 New energy: -10089.7042428507 LBFGS step = 0.000036832 Function value and RMS = -10089.7042428507 0.0000203739 after 7412 LBFGS steps Proposed step size: 0.0000198225 New energy: -10089.7042428553 LBFGS step = 0.000019823 Function value and RMS = -10089.7042428553 0.0000136120 after 7413 LBFGS steps Proposed step size: 0.0000096941 New energy: -10089.7042428609 LBFGS step = 0.000009694 Function value and RMS = -10089.7042428609 0.0000099598 after 7414 LBFGS steps Proposed step size: 0.0000108097 New energy: -10089.7042428982 LBFGS step = 0.000010810 Function value and RMS = -10089.7042428982 0.0000138192 after 7415 LBFGS steps Proposed step size: 0.0000251133 New energy: -10089.7042428171 LBFGS step = 0.000025113 Function value and RMS = -10089.7042428171 0.0000161003 after 7416 LBFGS steps Proposed step size: 0.0000279474 New energy: -10089.7042428330 LBFGS step = 0.000027947 Function value and RMS = -10089.7042428330 0.0000120211 after 7417 LBFGS steps Proposed step size: 0.0000590564 New energy: -10089.7042428190 LBFGS step = 0.000059056 Function value and RMS = -10089.7042428190 0.0000143816 after 7418 LBFGS steps Proposed step size: 0.0000371282 New energy: -10089.7042429019 LBFGS step = 0.000037128 Function value and RMS = -10089.7042429019 0.0000166716 after 7419 LBFGS steps Proposed step size: 0.0000104252 New energy: -10089.7042428581 LBFGS step = 0.000010425 Function value and RMS = -10089.7042428581 0.0000131471 after 7420 LBFGS steps Proposed step size: 0.0000374618 New energy: -10089.7042428562 LBFGS step = 0.000037462 Function value and RMS = -10089.7042428562 0.0000146379 after 7421 LBFGS steps Proposed step size: 0.0000208724 New energy: -10089.7042428264 LBFGS step = 0.000020872 Function value and RMS = -10089.7042428264 0.0000200566 after 7422 LBFGS steps Proposed step size: 0.0000019953 New energy: -10089.7042427985 LBFGS step = 0.000001995 Function value and RMS = -10089.7042427985 0.0000121466 after 7423 LBFGS steps Proposed step size: 0.0000204636 New energy: -10089.7042428590 LBFGS step = 0.000020464 Function value and RMS = -10089.7042428590 0.0000100553 after 7424 LBFGS steps Proposed step size: 0.0000261310 New energy: -10089.7042428441 LBFGS step = 0.000026131 Function value and RMS = -10089.7042428441 0.0000122572 after 7425 LBFGS steps Proposed step size: 0.0000561249 New energy: -10089.7042428171 LBFGS step = 0.000056125 Function value and RMS = -10089.7042428171 0.0000178352 after 7426 LBFGS steps Proposed step size: 0.0000988471 New energy: -10089.7042428693 LBFGS step = 0.000098847 Function value and RMS = -10089.7042428693 0.0000351685 after 7427 LBFGS steps Proposed step size: 0.0000280635 New energy: -10089.7042427929 LBFGS step = 0.000028063 Function value and RMS = -10089.7042427929 0.0000099545 after 7428 LBFGS steps Proposed step size: 0.0000042155 New energy: -10089.7042428069 LBFGS step = 0.000004215 Function value and RMS = -10089.7042428069 0.0000093514 after 7429 LBFGS steps Proposed step size: 0.0000114875 New energy: -10089.7042428507 LBFGS step = 0.000011488 Function value and RMS = -10089.7042428507 0.0000130651 after 7430 LBFGS steps Proposed step size: 0.0000421188 New energy: -10089.7042428143 LBFGS step = 0.000042119 Function value and RMS = -10089.7042428143 0.0000209497 after 7431 LBFGS steps Proposed step size: 0.0000581112 New energy: -10089.7042428935 LBFGS step = 0.000058111 Function value and RMS = -10089.7042428935 0.0000152927 after 7432 LBFGS steps Proposed step size: 0.0000238991 New energy: -10089.7042428236 LBFGS step = 0.000023899 Function value and RMS = -10089.7042428236 0.0000102474 after 7433 LBFGS steps Proposed step size: 0.0000436494 New energy: -10089.7042428488 LBFGS step = 0.000043649 Function value and RMS = -10089.7042428488 0.0000147854 after 7434 LBFGS steps Proposed step size: 0.0000227606 New energy: -10089.7042428628 LBFGS step = 0.000022761 Function value and RMS = -10089.7042428628 0.0000169671 after 7435 LBFGS steps Proposed step size: 0.0000265354 New energy: -10089.7042428106 LBFGS step = 0.000026535 Function value and RMS = -10089.7042428106 0.0000151257 after 7436 LBFGS steps Proposed step size: 0.0000645863 New energy: -10089.7042428227 LBFGS step = 0.000064586 Function value and RMS = -10089.7042428227 0.0000312706 after 7437 LBFGS steps Proposed step size: 0.0000204219 New energy: -10089.7042428665 LBFGS step = 0.000020422 Function value and RMS = -10089.7042428665 0.0000124275 after 7438 LBFGS steps Proposed step size: 0.0000029584 New energy: -10089.7042429084 LBFGS step = 0.000002958 Function value and RMS = -10089.7042429084 0.0000110361 after 7439 LBFGS steps Proposed step size: 0.0000366613 New energy: -10089.7042428590 LBFGS step = 0.000036661 Function value and RMS = -10089.7042428590 0.0000157607 after 7440 LBFGS steps Proposed step size: 0.0000573836 New energy: -10089.7042428739 LBFGS step = 0.000057384 Function value and RMS = -10089.7042428739 0.0000323719 after 7441 LBFGS steps Proposed step size: 0.0000034992 New energy: -10089.7042428683 LBFGS step = 0.000003499 Function value and RMS = -10089.7042428683 0.0000126860 after 7442 LBFGS steps Proposed step size: 0.0000184144 New energy: -10089.7042428637 LBFGS step = 0.000018414 Function value and RMS = -10089.7042428637 0.0000095491 after 7443 LBFGS steps Proposed step size: 0.0000350673 New energy: -10089.7042428125 LBFGS step = 0.000035067 Function value and RMS = -10089.7042428125 0.0000132902 after 7444 LBFGS steps Proposed step size: 0.0000418129 New energy: -10089.7042428572 LBFGS step = 0.000041813 Function value and RMS = -10089.7042428572 0.0000144309 after 7445 LBFGS steps Proposed step size: 0.0001066315 New energy: -10089.7042428711 LBFGS step = 0.000106631 Function value and RMS = -10089.7042428711 0.0000667143 after 7446 LBFGS steps Proposed step size: 0.0000295655 New energy: -10089.7042428050 LBFGS step = 0.000029566 Function value and RMS = -10089.7042428050 0.0000123824 after 7447 LBFGS steps Proposed step size: 0.0000022746 New energy: -10089.7042428376 LBFGS step = 0.000002275 Function value and RMS = -10089.7042428376 0.0000091544 after 7448 LBFGS steps Proposed step size: 0.0000205445 New energy: -10089.7042428916 LBFGS step = 0.000020544 Function value and RMS = -10089.7042428916 0.0000122348 after 7449 LBFGS steps Proposed step size: 0.0000369127 New energy: -10089.7042428628 LBFGS step = 0.000036913 Function value and RMS = -10089.7042428628 0.0000152231 after 7450 LBFGS steps Proposed step size: 0.0001058985 New energy: -10089.7042428590 LBFGS step = 0.000105899 Function value and RMS = -10089.7042428590 0.0000372435 after 7451 LBFGS steps Proposed step size: 0.0000113921 New energy: -10089.7042429093 LBFGS step = 0.000011392 Function value and RMS = -10089.7042429093 0.0000103232 after 7452 LBFGS steps Proposed step size: 0.0000018163 New energy: -10089.7042428562 LBFGS step = 0.000001816 Function value and RMS = -10089.7042428562 0.0000098678 after 7453 LBFGS steps Proposed step size: 0.0000212444 New energy: -10089.7042428777 LBFGS step = 0.000021244 Function value and RMS = -10089.7042428777 0.0000131792 after 7454 LBFGS steps Proposed step size: 0.0000433063 New energy: -10089.7042429047 LBFGS step = 0.000043306 Function value and RMS = -10089.7042429047 0.0000312879 after 7455 LBFGS steps Proposed step size: 0.0000248896 New energy: -10089.7042428860 LBFGS step = 0.000024890 Function value and RMS = -10089.7042428860 0.0000133675 after 7456 LBFGS steps Proposed step size: 0.0000226383 New energy: -10089.7042428860 LBFGS step = 0.000022638 Function value and RMS = -10089.7042428860 0.0000101828 after 7457 LBFGS steps Proposed step size: 0.0000297270 New energy: -10089.7042429466 LBFGS step = 0.000029727 Function value and RMS = -10089.7042429466 0.0000127933 after 7458 LBFGS steps Proposed step size: 0.0000447566 New energy: -10089.7042428814 LBFGS step = 0.000044757 Function value and RMS = -10089.7042428814 0.0000156118 after 7459 LBFGS steps Proposed step size: 0.0000865112 New energy: -10089.7042428162 LBFGS step = 0.000086511 Function value and RMS = -10089.7042428162 0.0000418543 after 7460 LBFGS steps Proposed step size: 0.0000162312 New energy: -10089.7042427994 LBFGS step = 0.000016231 Function value and RMS = -10089.7042427994 0.0000109302 after 7461 LBFGS steps Proposed step size: 0.0000038014 New energy: -10089.7042429140 LBFGS step = 0.000003801 Function value and RMS = -10089.7042429140 0.0000092839 after 7462 LBFGS steps Proposed step size: 0.0000121747 New energy: -10089.7042428460 LBFGS step = 0.000012175 Function value and RMS = -10089.7042428460 0.0000126067 after 7463 LBFGS steps Proposed step size: 0.0000351709 New energy: -10089.7042428674 LBFGS step = 0.000035171 Function value and RMS = -10089.7042428674 0.0000189598 after 7464 LBFGS steps Proposed step size: 0.0000638193 New energy: -10089.7042429131 LBFGS step = 0.000063819 Function value and RMS = -10089.7042429131 0.0000167447 after 7465 LBFGS steps Proposed step size: 0.0000281498 New energy: -10089.7042428991 LBFGS step = 0.000028150 Function value and RMS = -10089.7042428991 0.0000110463 after 7466 LBFGS steps Proposed step size: 0.0000447230 New energy: -10089.7042429019 LBFGS step = 0.000044723 Function value and RMS = -10089.7042429019 0.0000151267 after 7467 LBFGS steps Proposed step size: 0.0000295158 New energy: -10089.7042428935 LBFGS step = 0.000029516 Function value and RMS = -10089.7042428935 0.0000193105 after 7468 LBFGS steps Proposed step size: 0.0000311772 New energy: -10089.7042429671 LBFGS step = 0.000031177 Function value and RMS = -10089.7042429671 0.0000154015 after 7469 LBFGS steps Proposed step size: 0.0000665532 New energy: -10089.7042429401 LBFGS step = 0.000066553 Function value and RMS = -10089.7042429401 0.0000240562 after 7470 LBFGS steps Proposed step size: 0.0000460296 New energy: -10089.7042428982 LBFGS step = 0.000046030 Function value and RMS = -10089.7042428982 0.0000182096 after 7471 LBFGS steps Proposed step size: 0.0000020277 New energy: -10089.7042428767 LBFGS step = 0.000002028 Function value and RMS = -10089.7042428767 0.0000125178 after 7472 LBFGS steps Proposed step size: 0.0000227226 New energy: -10089.7042428311 LBFGS step = 0.000022723 Function value and RMS = -10089.7042428311 0.0000121064 after 7473 LBFGS steps Proposed step size: 0.0000443394 New energy: -10089.7042428823 LBFGS step = 0.000044339 Function value and RMS = -10089.7042428823 0.0000233525 after 7474 LBFGS steps Proposed step size: 0.0000318695 New energy: -10089.7042428441 LBFGS step = 0.000031869 Function value and RMS = -10089.7042428441 0.0000161480 after 7475 LBFGS steps Proposed step size: 0.0000694400 New energy: -10089.7042429261 LBFGS step = 0.000069440 Function value and RMS = -10089.7042429261 0.0000129011 after 7476 LBFGS steps Proposed step size: 0.0000386789 New energy: -10089.7042429028 LBFGS step = 0.000038679 Function value and RMS = -10089.7042429028 0.0000179258 after 7477 LBFGS steps Proposed step size: 0.0000401624 New energy: -10089.7042428711 LBFGS step = 0.000040162 Function value and RMS = -10089.7042428711 0.0000144688 after 7478 LBFGS steps Proposed step size: 0.0000251588 New energy: -10089.7042428683 LBFGS step = 0.000025159 Function value and RMS = -10089.7042428683 0.0000149106 after 7479 LBFGS steps Proposed step size: 0.0000446715 New energy: -10089.7042428497 LBFGS step = 0.000044671 Function value and RMS = -10089.7042428497 0.0000224776 after 7480 LBFGS steps Proposed step size: 0.0000110116 New energy: -10089.7042429121 LBFGS step = 0.000011012 Function value and RMS = -10089.7042429121 0.0000135539 after 7481 LBFGS steps Proposed step size: 0.0000265471 New energy: -10089.7042429419 LBFGS step = 0.000026547 Function value and RMS = -10089.7042429419 0.0000134181 after 7482 LBFGS steps Proposed step size: 0.0000476366 New energy: -10089.7042428367 LBFGS step = 0.000047637 Function value and RMS = -10089.7042428367 0.0000166262 after 7483 LBFGS steps Proposed step size: 0.0000769000 New energy: -10089.7042428935 LBFGS step = 0.000076900 Function value and RMS = -10089.7042428935 0.0000268318 after 7484 LBFGS steps Proposed step size: 0.0000187454 New energy: -10089.7042428805 LBFGS step = 0.000018745 Function value and RMS = -10089.7042428805 0.0000134753 after 7485 LBFGS steps Proposed step size: 0.0000144896 New energy: -10089.7042429065 LBFGS step = 0.000014490 Function value and RMS = -10089.7042429065 0.0000135545 after 7486 LBFGS steps Proposed step size: 0.0000189379 New energy: -10089.7042428805 LBFGS step = 0.000018938 Function value and RMS = -10089.7042428805 0.0000156812 after 7487 LBFGS steps Proposed step size: 0.0000606253 New energy: -10089.7042429419 LBFGS step = 0.000060625 Function value and RMS = -10089.7042429419 0.0000324265 after 7488 LBFGS steps Proposed step size: 0.0000393665 New energy: -10089.7042428600 LBFGS step = 0.000039367 Function value and RMS = -10089.7042428600 0.0000146495 after 7489 LBFGS steps Proposed step size: 0.0000257571 New energy: -10089.7042429000 LBFGS step = 0.000025757 Function value and RMS = -10089.7042429000 0.0000120766 after 7490 LBFGS steps Proposed step size: 0.0000455575 New energy: -10089.7042429028 LBFGS step = 0.000045557 Function value and RMS = -10089.7042429028 0.0000162484 after 7491 LBFGS steps Proposed step size: 0.0000639204 New energy: -10089.7042429047 LBFGS step = 0.000063920 Function value and RMS = -10089.7042429047 0.0000308083 after 7492 LBFGS steps Proposed step size: 0.0000317398 New energy: -10089.7042428739 LBFGS step = 0.000031740 Function value and RMS = -10089.7042428739 0.0000168297 after 7493 LBFGS steps Proposed step size: 0.0000348855 New energy: -10089.7042429112 LBFGS step = 0.000034886 Function value and RMS = -10089.7042429112 0.0000127702 after 7494 LBFGS steps Proposed step size: 0.0000316218 New energy: -10089.7042429037 LBFGS step = 0.000031622 Function value and RMS = -10089.7042429037 0.0000154218 after 7495 LBFGS steps Proposed step size: 0.0000718198 New energy: -10089.7042429475 LBFGS step = 0.000071820 Function value and RMS = -10089.7042429475 0.0000318812 after 7496 LBFGS steps Proposed step size: 0.0000289625 New energy: -10089.7042429158 LBFGS step = 0.000028963 Function value and RMS = -10089.7042429158 0.0000139508 after 7497 LBFGS steps Proposed step size: 0.0000183856 New energy: -10089.7042429391 LBFGS step = 0.000018386 Function value and RMS = -10089.7042429391 0.0000115160 after 7498 LBFGS steps Proposed step size: 0.0000288406 New energy: -10089.7042428618 LBFGS step = 0.000028841 Function value and RMS = -10089.7042428618 0.0000139297 after 7499 LBFGS steps Proposed step size: 0.0000544085 New energy: -10089.7042428991 LBFGS step = 0.000054409 Function value and RMS = -10089.7042428991 0.0000259001 after 7500 LBFGS steps Proposed step size: 0.0000387648 New energy: -10089.7042429270 LBFGS step = 0.000038765 Function value and RMS = -10089.7042429270 0.0000139143 after 7501 LBFGS steps Proposed step size: 0.0000300277 New energy: -10089.7042428516 LBFGS step = 0.000030028 Function value and RMS = -10089.7042428516 0.0000113393 after 7502 LBFGS steps Proposed step size: 0.0000340881 New energy: -10089.7042429140 LBFGS step = 0.000034088 Function value and RMS = -10089.7042429140 0.0000152759 after 7503 LBFGS steps Proposed step size: 0.0000559092 New energy: -10089.7042428823 LBFGS step = 0.000055909 Function value and RMS = -10089.7042428823 0.0000236798 after 7504 LBFGS steps Proposed step size: 0.0000253080 New energy: -10089.7042428637 LBFGS step = 0.000025308 Function value and RMS = -10089.7042428637 0.0000139259 after 7505 LBFGS steps Proposed step size: 0.0000326071 New energy: -10089.7042429270 LBFGS step = 0.000032607 Function value and RMS = -10089.7042429270 0.0000123925 after 7506 LBFGS steps Proposed step size: 0.0000303432 New energy: -10089.7042429000 LBFGS step = 0.000030343 Function value and RMS = -10089.7042429000 0.0000157844 after 7507 LBFGS steps Proposed step size: 0.0000637533 New energy: -10089.7042429075 LBFGS step = 0.000063753 Function value and RMS = -10089.7042429075 0.0000189949 after 7508 LBFGS steps Proposed step size: 0.0000342999 New energy: -10089.7042429158 LBFGS step = 0.000034300 Function value and RMS = -10089.7042429158 0.0000136298 after 7509 LBFGS steps Proposed step size: 0.0000336429 New energy: -10089.7042429345 LBFGS step = 0.000033643 Function value and RMS = -10089.7042429345 0.0000135749 after 7510 LBFGS steps Proposed step size: 0.0000285268 New energy: -10089.7042428805 LBFGS step = 0.000028527 Function value and RMS = -10089.7042428805 0.0000168594 after 7511 LBFGS steps Proposed step size: 0.0000305125 New energy: -10089.7042428777 LBFGS step = 0.000030513 Function value and RMS = -10089.7042428777 0.0000137404 after 7512 LBFGS steps Proposed step size: 0.0000525812 New energy: -10089.7042428721 LBFGS step = 0.000052581 Function value and RMS = -10089.7042428721 0.0000178438 after 7513 LBFGS steps Proposed step size: 0.0000390581 New energy: -10089.7042429242 LBFGS step = 0.000039058 Function value and RMS = -10089.7042429242 0.0000164414 after 7514 LBFGS steps Proposed step size: 0.0000181325 New energy: -10089.7042429186 LBFGS step = 0.000018132 Function value and RMS = -10089.7042429186 0.0000140414 after 7515 LBFGS steps Proposed step size: 0.0000514760 New energy: -10089.7042429121 LBFGS step = 0.000051476 Function value and RMS = -10089.7042429121 0.0000165106 after 7516 LBFGS steps Proposed step size: 0.0000405049 New energy: -10089.7042428628 LBFGS step = 0.000040505 Function value and RMS = -10089.7042428628 0.0000212204 after 7517 LBFGS steps Proposed step size: 0.0000239010 New energy: -10089.7042428851 LBFGS step = 0.000023901 Function value and RMS = -10089.7042428851 0.0000158733 after 7518 LBFGS steps Proposed step size: 0.0000586413 New energy: -10089.7042429158 LBFGS step = 0.000058641 Function value and RMS = -10089.7042429158 0.0000159058 after 7519 LBFGS steps Proposed step size: 0.0000383673 New energy: -10089.7042429587 LBFGS step = 0.000038367 Function value and RMS = -10089.7042429587 0.0000177949 after 7520 LBFGS steps Proposed step size: 0.0000339383 New energy: -10089.7042428814 LBFGS step = 0.000033938 Function value and RMS = -10089.7042428814 0.0000156258 after 7521 LBFGS steps Proposed step size: 0.0000737967 New energy: -10089.7042429326 LBFGS step = 0.000073797 Function value and RMS = -10089.7042429326 0.0000254596 after 7522 LBFGS steps Proposed step size: 0.0000282223 New energy: -10089.7042428991 LBFGS step = 0.000028222 Function value and RMS = -10089.7042428991 0.0000159060 after 7523 LBFGS steps Proposed step size: 0.0000055316 New energy: -10089.7042429494 LBFGS step = 0.000005532 Function value and RMS = -10089.7042429494 0.0000135086 after 7524 LBFGS steps Proposed step size: 0.0000426421 New energy: -10089.7042429587 LBFGS step = 0.000042642 Function value and RMS = -10089.7042429587 0.0000167187 after 7525 LBFGS steps Proposed step size: 0.0000663521 New energy: -10089.7042428842 LBFGS step = 0.000066352 Function value and RMS = -10089.7042428842 0.0000320222 after 7526 LBFGS steps Proposed step size: 0.0000132984 New energy: -10089.7042429112 LBFGS step = 0.000013298 Function value and RMS = -10089.7042429112 0.0000165550 after 7527 LBFGS steps Proposed step size: 0.0000417573 New energy: -10089.7042429047 LBFGS step = 0.000041757 Function value and RMS = -10089.7042429047 0.0000126190 after 7528 LBFGS steps Proposed step size: 0.0000408187 New energy: -10089.7042429093 LBFGS step = 0.000040819 Function value and RMS = -10089.7042429093 0.0000154513 after 7529 LBFGS steps Proposed step size: 0.0000795882 New energy: -10089.7042429233 LBFGS step = 0.000079588 Function value and RMS = -10089.7042429233 0.0000187761 after 7530 LBFGS steps Proposed step size: 0.0001532567 New energy: -10089.7042429475 LBFGS step = 0.000153257 Function value and RMS = -10089.7042429475 0.0000760424 after 7531 LBFGS steps Proposed step size: 0.0000603280 New energy: -10089.7042429289 LBFGS step = 0.000060328 Function value and RMS = -10089.7042429289 0.0000137216 after 7532 LBFGS steps Proposed step size: 0.0000032786 New energy: -10089.7042429121 LBFGS step = 0.000003279 Function value and RMS = -10089.7042429121 0.0000110617 after 7533 LBFGS steps Proposed step size: 0.0000250392 New energy: -10089.7042428963 LBFGS step = 0.000025039 Function value and RMS = -10089.7042428963 0.0000148985 after 7534 LBFGS steps Proposed step size: 0.0000555665 New energy: -10089.7042429121 LBFGS step = 0.000055566 Function value and RMS = -10089.7042429121 0.0000185767 after 7535 LBFGS steps Proposed step size: 0.0001568032 New energy: -10089.7042430472 LBFGS step = 0.000156803 Function value and RMS = -10089.7042430472 0.0000500397 after 7536 LBFGS steps Proposed step size: 0.0000132926 New energy: -10089.7042429307 LBFGS step = 0.000013293 Function value and RMS = -10089.7042429307 0.0000128302 after 7537 LBFGS steps Proposed step size: 0.0000087659 New energy: -10089.7042429075 LBFGS step = 0.000008766 Function value and RMS = -10089.7042429075 0.0000112883 after 7538 LBFGS steps Proposed step size: 0.0000401690 New energy: -10089.7042429280 LBFGS step = 0.000040169 Function value and RMS = -10089.7042429280 0.0000156061 after 7539 LBFGS steps Proposed step size: 0.0000641886 New energy: -10089.7042429307 LBFGS step = 0.000064189 Function value and RMS = -10089.7042429307 0.0000255016 after 7540 LBFGS steps Proposed step size: 0.0000735435 New energy: -10089.7042429792 LBFGS step = 0.000073543 Function value and RMS = -10089.7042429792 0.0000166885 after 7541 LBFGS steps Proposed step size: 0.0000307840 New energy: -10089.7042429121 LBFGS step = 0.000030784 Function value and RMS = -10089.7042429121 0.0000125038 after 7542 LBFGS steps Proposed step size: 0.0000475269 New energy: -10089.7042429391 LBFGS step = 0.000047527 Function value and RMS = -10089.7042429391 0.0000198728 after 7543 LBFGS steps Proposed step size: 0.0000321071 New energy: -10089.7042428954 LBFGS step = 0.000032107 Function value and RMS = -10089.7042428954 0.0000192776 after 7544 LBFGS steps Proposed step size: 0.0000346734 New energy: -10089.7042429028 LBFGS step = 0.000034673 Function value and RMS = -10089.7042429028 0.0000157671 after 7545 LBFGS steps Proposed step size: 0.0000816928 New energy: -10089.7042429289 LBFGS step = 0.000081693 Function value and RMS = -10089.7042429289 0.0000212399 after 7546 LBFGS steps Proposed step size: 0.0000472247 New energy: -10089.7042428702 LBFGS step = 0.000047225 Function value and RMS = -10089.7042428702 0.0000208753 after 7547 LBFGS steps Proposed step size: 0.0000113117 New energy: -10089.7042429764 LBFGS step = 0.000011312 Function value and RMS = -10089.7042429764 0.0000155549 after 7548 LBFGS steps Proposed step size: 0.0000562194 New energy: -10089.7042429326 LBFGS step = 0.000056219 Function value and RMS = -10089.7042429326 0.0000135146 after 7549 LBFGS steps Proposed step size: 0.0000420796 New energy: -10089.7042429307 LBFGS step = 0.000042080 Function value and RMS = -10089.7042429307 0.0000176257 after 7550 LBFGS steps Proposed step size: 0.0000706312 New energy: -10089.7042430025 LBFGS step = 0.000070631 Function value and RMS = -10089.7042430025 0.0000156971 after 7551 LBFGS steps Proposed step size: 0.0000784723 New energy: -10089.7042429224 LBFGS step = 0.000078472 Function value and RMS = -10089.7042429224 0.0000319006 after 7552 LBFGS steps Proposed step size: 0.0000075543 New energy: -10089.7042429494 LBFGS step = 0.000007554 Function value and RMS = -10089.7042429494 0.0000140484 after 7553 LBFGS steps Proposed step size: 0.0000061506 New energy: -10089.7042430043 LBFGS step = 0.000006151 Function value and RMS = -10089.7042430043 0.0000125238 after 7554 LBFGS steps Proposed step size: 0.0000279670 New energy: -10089.7042429615 LBFGS step = 0.000027967 Function value and RMS = -10089.7042429615 0.0000154191 after 7555 LBFGS steps Proposed step size: 0.0000712759 New energy: -10089.7042429307 LBFGS step = 0.000071276 Function value and RMS = -10089.7042429307 0.0000286906 after 7556 LBFGS steps Proposed step size: 0.0000644779 New energy: -10089.7042429345 LBFGS step = 0.000064478 Function value and RMS = -10089.7042429345 0.0000143283 after 7557 LBFGS steps Proposed step size: 0.0000332065 New energy: -10089.7042429242 LBFGS step = 0.000033206 Function value and RMS = -10089.7042429242 0.0000113466 after 7558 LBFGS steps Proposed step size: 0.0000507747 New energy: -10089.7042429848 LBFGS step = 0.000050775 Function value and RMS = -10089.7042429848 0.0000169936 after 7559 LBFGS steps Proposed step size: 0.0000549761 New energy: -10089.7042429680 LBFGS step = 0.000054976 Function value and RMS = -10089.7042429680 0.0000255701 after 7560 LBFGS steps Proposed step size: 0.0000203221 New energy: -10089.7042429559 LBFGS step = 0.000020322 Function value and RMS = -10089.7042429559 0.0000163442 after 7561 LBFGS steps Proposed step size: 0.0000388969 New energy: -10089.7042429559 LBFGS step = 0.000038897 Function value and RMS = -10089.7042429559 0.0000136131 after 7562 LBFGS steps Proposed step size: 0.0000316828 New energy: -10089.7042429699 LBFGS step = 0.000031683 Function value and RMS = -10089.7042429699 0.0000170317 after 7563 LBFGS steps Proposed step size: 0.0000713115 New energy: -10089.7042430276 LBFGS step = 0.000071312 Function value and RMS = -10089.7042430276 0.0000159401 after 7564 LBFGS steps Proposed step size: 0.0000733037 New energy: -10089.7042429736 LBFGS step = 0.000073304 Function value and RMS = -10089.7042429736 0.0000252181 after 7565 LBFGS steps Proposed step size: 0.0000431829 New energy: -10089.7042429633 LBFGS step = 0.000043183 Function value and RMS = -10089.7042429633 0.0000146940 after 7566 LBFGS steps Proposed step size: 0.0000255396 New energy: -10089.7042429391 LBFGS step = 0.000025540 Function value and RMS = -10089.7042429391 0.0000139722 after 7567 LBFGS steps Proposed step size: 0.0000345012 New energy: -10089.7042429512 LBFGS step = 0.000034501 Function value and RMS = -10089.7042429512 0.0000186762 after 7568 LBFGS steps Proposed step size: 0.0000666055 New energy: -10089.7042428907 LBFGS step = 0.000066606 Function value and RMS = -10089.7042428907 0.0000210244 after 7569 LBFGS steps Proposed step size: 0.0000415131 New energy: -10089.7042430034 LBFGS step = 0.000041513 Function value and RMS = -10089.7042430034 0.0000148234 after 7570 LBFGS steps Proposed step size: 0.0000578690 New energy: -10089.7042429671 LBFGS step = 0.000057869 Function value and RMS = -10089.7042429671 0.0000173051 after 7571 LBFGS steps Proposed step size: 0.0000415491 New energy: -10089.7042429829 LBFGS step = 0.000041549 Function value and RMS = -10089.7042429829 0.0000193165 after 7572 LBFGS steps Proposed step size: 0.0000471156 New energy: -10089.7042429531 LBFGS step = 0.000047116 Function value and RMS = -10089.7042429531 0.0000168761 after 7573 LBFGS steps Proposed step size: 0.0001011241 New energy: -10089.7042429484 LBFGS step = 0.000101124 Function value and RMS = -10089.7042429484 0.0000403691 after 7574 LBFGS steps Proposed step size: 0.0000110121 New energy: -10089.7042429103 LBFGS step = 0.000011012 Function value and RMS = -10089.7042429103 0.0000155577 after 7575 LBFGS steps Proposed step size: 0.0000062093 New energy: -10089.7042429354 LBFGS step = 0.000006209 Function value and RMS = -10089.7042429354 0.0000142185 after 7576 LBFGS steps Proposed step size: 0.0000504772 New energy: -10089.7042429019 LBFGS step = 0.000050477 Function value and RMS = -10089.7042429019 0.0000183277 after 7577 LBFGS steps Proposed step size: 0.0000828920 New energy: -10089.7042429624 LBFGS step = 0.000082892 Function value and RMS = -10089.7042429624 0.0000283625 after 7578 LBFGS steps Proposed step size: 0.0001044484 New energy: -10089.7042430043 LBFGS step = 0.000104448 Function value and RMS = -10089.7042430043 0.0000180237 after 7579 LBFGS steps Proposed step size: 0.0000524170 New energy: -10089.7042429559 LBFGS step = 0.000052417 Function value and RMS = -10089.7042429559 0.0000146536 after 7580 LBFGS steps Proposed step size: 0.0000782877 New energy: -10089.7042430490 LBFGS step = 0.000078288 Function value and RMS = -10089.7042430490 0.0000237179 after 7581 LBFGS steps Proposed step size: 0.0000396505 New energy: -10089.7042429056 LBFGS step = 0.000039650 Function value and RMS = -10089.7042429056 0.0000226198 after 7582 LBFGS steps Proposed step size: 0.0000331860 New energy: -10089.7042429978 LBFGS step = 0.000033186 Function value and RMS = -10089.7042429978 0.0000186922 after 7583 LBFGS steps Proposed step size: 0.0000816689 New energy: -10089.7042429559 LBFGS step = 0.000081669 Function value and RMS = -10089.7042429559 0.0000272735 after 7584 LBFGS steps Proposed step size: 0.0000597948 New energy: -10089.7042429941 LBFGS step = 0.000059795 Function value and RMS = -10089.7042429941 0.0000246191 after 7585 LBFGS steps Proposed step size: 0.0000181318 New energy: -10089.7042429661 LBFGS step = 0.000018132 Function value and RMS = -10089.7042429661 0.0000184427 after 7586 LBFGS steps Proposed step size: 0.0000875557 New energy: -10089.7042429410 LBFGS step = 0.000087556 Function value and RMS = -10089.7042429410 0.0000176925 after 7587 LBFGS steps Proposed step size: 0.0000534523 New energy: -10089.7042429410 LBFGS step = 0.000053452 Function value and RMS = -10089.7042429410 0.0000246088 after 7588 LBFGS steps Proposed step size: 0.0000407371 New energy: -10089.7042430034 LBFGS step = 0.000040737 Function value and RMS = -10089.7042430034 0.0000201696 after 7589 LBFGS steps Proposed step size: 0.0001158491 New energy: -10089.7042429121 LBFGS step = 0.000115849 Function value and RMS = -10089.7042429121 0.0000292295 after 7590 LBFGS steps Proposed step size: 0.0000440348 New energy: -10089.7042430090 LBFGS step = 0.000044035 Function value and RMS = -10089.7042430090 0.0000237267 after 7591 LBFGS steps Proposed step size: 0.0000031929 New energy: -10089.7042430146 LBFGS step = 0.000003193 Function value and RMS = -10089.7042430146 0.0000177074 after 7592 LBFGS steps Proposed step size: 0.0000528567 New energy: -10089.7042429438 LBFGS step = 0.000052857 Function value and RMS = -10089.7042429438 0.0000169995 after 7593 LBFGS steps Proposed step size: 0.0000855390 New energy: -10089.7042430127 LBFGS step = 0.000085539 Function value and RMS = -10089.7042430127 0.0000311740 after 7594 LBFGS steps Proposed step size: 0.0000499265 New energy: -10089.7042429689 LBFGS step = 0.000049927 Function value and RMS = -10089.7042429689 0.0000209484 after 7595 LBFGS steps Proposed step size: 0.0001156914 New energy: -10089.7042429913 LBFGS step = 0.000115691 Function value and RMS = -10089.7042429913 0.0000165864 after 7596 LBFGS steps Proposed step size: 0.0000541460 New energy: -10089.7042429587 LBFGS step = 0.000054146 Function value and RMS = -10089.7042429587 0.0000213771 after 7597 LBFGS steps Proposed step size: 0.0000834976 New energy: -10089.7042429829 LBFGS step = 0.000083498 Function value and RMS = -10089.7042429829 0.0000207149 after 7598 LBFGS steps Proposed step size: 0.0000588169 New energy: -10089.7042430844 LBFGS step = 0.000058817 Function value and RMS = -10089.7042430844 0.0000317555 after 7599 LBFGS steps Proposed step size: 0.0000227237 New energy: -10089.7042429708 LBFGS step = 0.000022724 Function value and RMS = -10089.7042429708 0.0000186940 after 7600 LBFGS steps Proposed step size: 0.0000404498 New energy: -10089.7042429745 LBFGS step = 0.000040450 Function value and RMS = -10089.7042429745 0.0000173931 after 7601 LBFGS steps Proposed step size: 0.0000725495 New energy: -10089.7042429820 LBFGS step = 0.000072549 Function value and RMS = -10089.7042429820 0.0000232253 after 7602 LBFGS steps Proposed step size: 0.0001340930 New energy: -10089.7042429969 LBFGS step = 0.000134093 Function value and RMS = -10089.7042429969 0.0000231317 after 7603 LBFGS steps Proposed step size: 0.0000793877 New energy: -10089.7042430053 LBFGS step = 0.000079388 Function value and RMS = -10089.7042430053 0.0000194682 after 7604 LBFGS steps Proposed step size: 0.0000701620 New energy: -10089.7042430369 LBFGS step = 0.000070162 Function value and RMS = -10089.7042430369 0.0000187215 after 7605 LBFGS steps Proposed step size: 0.0000462115 New energy: -10089.7042430146 LBFGS step = 0.000046211 Function value and RMS = -10089.7042430146 0.0000218000 after 7606 LBFGS steps Proposed step size: 0.0000827728 New energy: -10089.7042430267 LBFGS step = 0.000082773 Function value and RMS = -10089.7042430267 0.0000253805 after 7607 LBFGS steps Proposed step size: 0.0000636280 New energy: -10089.7042431021 LBFGS step = 0.000063628 Function value and RMS = -10089.7042431021 0.0000200181 after 7608 LBFGS steps Proposed step size: 0.0000453625 New energy: -10089.7042429885 LBFGS step = 0.000045362 Function value and RMS = -10089.7042429885 0.0000180056 after 7609 LBFGS steps Proposed step size: 0.0001049293 New energy: -10089.7042429894 LBFGS step = 0.000104929 Function value and RMS = -10089.7042429894 0.0000264421 after 7610 LBFGS steps Proposed step size: 0.0000781513 New energy: -10089.7042430341 LBFGS step = 0.000078151 Function value and RMS = -10089.7042430341 0.0000202194 after 7611 LBFGS steps Proposed step size: 0.0000604619 New energy: -10089.7042430565 LBFGS step = 0.000060462 Function value and RMS = -10089.7042430565 0.0000194119 after 7612 LBFGS steps Proposed step size: 0.0001127987 New energy: -10089.7042430378 LBFGS step = 0.000112799 Function value and RMS = -10089.7042430378 0.0000312413 after 7613 LBFGS steps Proposed step size: 0.0000923177 New energy: -10089.7042430062 LBFGS step = 0.000092318 Function value and RMS = -10089.7042430062 0.0000252960 after 7614 LBFGS steps Proposed step size: 0.0000082266 New energy: -10089.7042429829 LBFGS step = 0.000008227 Function value and RMS = -10089.7042429829 0.0000180312 after 7615 LBFGS steps Proposed step size: 0.0000548277 New energy: -10089.7042430127 LBFGS step = 0.000054828 Function value and RMS = -10089.7042430127 0.0000204157 after 7616 LBFGS steps Proposed step size: 0.0000801045 New energy: -10089.7042430071 LBFGS step = 0.000080105 Function value and RMS = -10089.7042430071 0.0000294883 after 7617 LBFGS steps Proposed step size: 0.0000668120 New energy: -10089.7042430434 LBFGS step = 0.000066812 Function value and RMS = -10089.7042430434 0.0000222558 after 7618 LBFGS steps Proposed step size: 0.0001686873 New energy: -10089.7042430835 LBFGS step = 0.000168687 Function value and RMS = -10089.7042430835 0.0000252153 after 7619 LBFGS steps Proposed step size: 0.0000709881 New energy: -10089.7042430090 LBFGS step = 0.000070988 Function value and RMS = -10089.7042430090 0.0000289160 after 7620 LBFGS steps Proposed step size: 0.0000051887 New energy: -10089.7042429661 LBFGS step = 0.000005189 Function value and RMS = -10089.7042429661 0.0000211444 after 7621 LBFGS steps Proposed step size: 0.0000473711 New energy: -10089.7042429578 LBFGS step = 0.000047371 Function value and RMS = -10089.7042429578 0.0000173347 after 7622 LBFGS steps Proposed step size: 0.0000593692 New energy: -10089.7042430025 LBFGS step = 0.000059369 Function value and RMS = -10089.7042430025 0.0000241422 after 7623 LBFGS steps Proposed step size: 0.0000800307 New energy: -10089.7042429857 LBFGS step = 0.000080031 Function value and RMS = -10089.7042429857 0.0000219727 after 7624 LBFGS steps Proposed step size: 0.0001844826 New energy: -10089.7042430136 LBFGS step = 0.000184483 Function value and RMS = -10089.7042430136 0.0000664296 after 7625 LBFGS steps Proposed step size: 0.0000134056 New energy: -10089.7042430704 LBFGS step = 0.000013406 Function value and RMS = -10089.7042430704 0.0000177778 after 7626 LBFGS steps Proposed step size: 0.0000090963 New energy: -10089.7042429913 LBFGS step = 0.000009096 Function value and RMS = -10089.7042429913 0.0000142143 after 7627 LBFGS steps Proposed step size: 0.0000454271 New energy: -10089.7042429363 LBFGS step = 0.000045427 Function value and RMS = -10089.7042429363 0.0000183624 after 7628 LBFGS steps Proposed step size: 0.0000900970 New energy: -10089.7042430686 LBFGS step = 0.000090097 Function value and RMS = -10089.7042430686 0.0000339839 after 7629 LBFGS steps Proposed step size: 0.0000958890 New energy: -10089.7042430155 LBFGS step = 0.000095889 Function value and RMS = -10089.7042430155 0.0000191069 after 7630 LBFGS steps Proposed step size: 0.0000971730 New energy: -10089.7042430835 LBFGS step = 0.000097173 Function value and RMS = -10089.7042430835 0.0000152257 after 7631 LBFGS steps Proposed step size: 0.0001047822 New energy: -10089.7042430127 LBFGS step = 0.000104782 Function value and RMS = -10089.7042430127 0.0000232962 after 7632 LBFGS steps Proposed step size: 0.0000882827 New energy: -10089.7042430770 LBFGS step = 0.000088283 Function value and RMS = -10089.7042430770 0.0000237016 after 7633 LBFGS steps Proposed step size: 0.0000432857 New energy: -10089.7042430490 LBFGS step = 0.000043286 Function value and RMS = -10089.7042430490 0.0000183440 after 7634 LBFGS steps Proposed step size: 0.0000738168 New energy: -10089.7042430583 LBFGS step = 0.000073817 Function value and RMS = -10089.7042430583 0.0000245122 after 7635 LBFGS steps Proposed step size: 0.0000378861 New energy: -10089.7042430416 LBFGS step = 0.000037886 Function value and RMS = -10089.7042430416 0.0000225834 after 7636 LBFGS steps Proposed step size: 0.0000550033 New energy: -10089.7042430658 LBFGS step = 0.000055003 Function value and RMS = -10089.7042430658 0.0000207209 after 7637 LBFGS steps Proposed step size: 0.0001735194 New energy: -10089.7042430909 LBFGS step = 0.000173519 Function value and RMS = -10089.7042430909 0.0000352834 after 7638 LBFGS steps Proposed step size: 0.0001034353 New energy: -10089.7042429978 LBFGS step = 0.000103435 Function value and RMS = -10089.7042429978 0.0000245902 after 7639 LBFGS steps Proposed step size: 0.0000260696 New energy: -10089.7042430472 LBFGS step = 0.000026070 Function value and RMS = -10089.7042430472 0.0000194731 after 7640 LBFGS steps Proposed step size: 0.0000980333 New energy: -10089.7042430518 LBFGS step = 0.000098033 Function value and RMS = -10089.7042430518 0.0000220730 after 7641 LBFGS steps Proposed step size: 0.0000995500 New energy: -10089.7042430369 LBFGS step = 0.000099550 Function value and RMS = -10089.7042430369 0.0000426408 after 7642 LBFGS steps Proposed step size: 0.0000157570 New energy: -10089.7042430630 LBFGS step = 0.000015757 Function value and RMS = -10089.7042430630 0.0000220853 after 7643 LBFGS steps Proposed step size: 0.0000600725 New energy: -10089.7042430928 LBFGS step = 0.000060073 Function value and RMS = -10089.7042430928 0.0000165060 after 7644 LBFGS steps Proposed step size: 0.0000669960 New energy: -10089.7042430434 LBFGS step = 0.000066996 Function value and RMS = -10089.7042430434 0.0000195324 after 7645 LBFGS steps Proposed step size: 0.0001352300 New energy: -10089.7042430444 LBFGS step = 0.000135230 Function value and RMS = -10089.7042430444 0.0000224300 after 7646 LBFGS steps Proposed step size: 0.0002546822 New energy: -10089.7042430453 LBFGS step = 0.000254682 Function value and RMS = -10089.7042430453 0.0001048890 after 7647 LBFGS steps Proposed step size: 0.0000648916 New energy: -10089.7042430555 LBFGS step = 0.000064892 Function value and RMS = -10089.7042430555 0.0000190144 after 7648 LBFGS steps Proposed step size: 0.0000011632 New energy: -10089.7042430798 LBFGS step = 0.000001163 Function value and RMS = -10089.7042430798 0.0000143745 after 7649 LBFGS steps Proposed step size: 0.0000652666 New energy: -10089.7042430704 LBFGS step = 0.000065267 Function value and RMS = -10089.7042430704 0.0000194929 after 7650 LBFGS steps Proposed step size: 0.0001071857 New energy: -10089.7042430909 LBFGS step = 0.000107186 Function value and RMS = -10089.7042430909 0.0000321946 after 7651 LBFGS steps Proposed step size: 0.0001299965 New energy: -10089.7042430723 LBFGS step = 0.000129996 Function value and RMS = -10089.7042430723 0.0000218468 after 7652 LBFGS steps Proposed step size: 0.0001161575 New energy: -10089.7042431422 LBFGS step = 0.000116158 Function value and RMS = -10089.7042431422 0.0000213544 after 7653 LBFGS steps Proposed step size: 0.0001136602 New energy: -10089.7042431775 LBFGS step = 0.000113660 Function value and RMS = -10089.7042431775 0.0000238285 after 7654 LBFGS steps Proposed step size: 0.0000454489 New energy: -10089.7042431282 LBFGS step = 0.000045449 Function value and RMS = -10089.7042431282 0.0000219458 after 7655 LBFGS steps Proposed step size: 0.0000943711 New energy: -10089.7042430826 LBFGS step = 0.000094371 Function value and RMS = -10089.7042430826 0.0000291279 after 7656 LBFGS steps Proposed step size: 0.0000629008 New energy: -10089.7042430062 LBFGS step = 0.000062901 Function value and RMS = -10089.7042430062 0.0000260238 after 7657 LBFGS steps Proposed step size: 0.0000294054 New energy: -10089.7042430751 LBFGS step = 0.000029405 Function value and RMS = -10089.7042430751 0.0000212534 after 7658 LBFGS steps Proposed step size: 0.0001248635 New energy: -10089.7042430798 LBFGS step = 0.000124864 Function value and RMS = -10089.7042430798 0.0000208912 after 7659 LBFGS steps Proposed step size: 0.0001282081 New energy: -10089.7042430630 LBFGS step = 0.000128208 Function value and RMS = -10089.7042430630 0.0000377569 after 7660 LBFGS steps Proposed step size: 0.0000477751 New energy: -10089.7042430928 LBFGS step = 0.000047775 Function value and RMS = -10089.7042430928 0.0000238484 after 7661 LBFGS steps Proposed step size: 0.0001023749 New energy: -10089.7042430481 LBFGS step = 0.000102375 Function value and RMS = -10089.7042430481 0.0000191731 after 7662 LBFGS steps Proposed step size: 0.0000659521 New energy: -10089.7042430714 LBFGS step = 0.000065952 Function value and RMS = -10089.7042430714 0.0000223829 after 7663 LBFGS steps Proposed step size: 0.0001839303 New energy: -10089.7042430509 LBFGS step = 0.000183930 Function value and RMS = -10089.7042430509 0.0000438160 after 7664 LBFGS steps Proposed step size: 0.0000234723 New energy: -10089.7042430416 LBFGS step = 0.000023472 Function value and RMS = -10089.7042430416 0.0000201415 after 7665 LBFGS steps Proposed step size: 0.0000068710 New energy: -10089.7042431645 LBFGS step = 0.000006871 Function value and RMS = -10089.7042431645 0.0000196086 after 7666 LBFGS steps Proposed step size: 0.0000685550 New energy: -10089.7042430509 LBFGS step = 0.000068555 Function value and RMS = -10089.7042430509 0.0000240598 after 7667 LBFGS steps Proposed step size: 0.0001602128 New energy: -10089.7042430863 LBFGS step = 0.000160213 Function value and RMS = -10089.7042430863 0.0000616983 after 7668 LBFGS steps Proposed step size: 0.0000322039 New energy: -10089.7042430416 LBFGS step = 0.000032204 Function value and RMS = -10089.7042430416 0.0000221457 after 7669 LBFGS steps Proposed step size: 0.0000519649 New energy: -10089.7042431440 LBFGS step = 0.000051965 Function value and RMS = -10089.7042431440 0.0000153065 after 7670 LBFGS steps Proposed step size: 0.0000859978 New energy: -10089.7042430993 LBFGS step = 0.000085998 Function value and RMS = -10089.7042430993 0.0000195290 after 7671 LBFGS steps Proposed step size: 0.0000970817 New energy: -10089.7042431105 LBFGS step = 0.000097082 Function value and RMS = -10089.7042431105 0.0000222386 after 7672 LBFGS steps Proposed step size: 0.0002686212 New energy: -10089.7042430639 LBFGS step = 0.000268621 Function value and RMS = -10089.7042430639 0.0000907589 after 7673 LBFGS steps Proposed step size: 0.0000775591 New energy: -10089.7042431161 LBFGS step = 0.000077559 Function value and RMS = -10089.7042431161 0.0000188041 after 7674 LBFGS steps Proposed step size: 0.0000135234 New energy: -10089.7042431347 LBFGS step = 0.000013523 Function value and RMS = -10089.7042431347 0.0000140783 after 7675 LBFGS steps Proposed step size: 0.0000392198 New energy: -10089.7042431356 LBFGS step = 0.000039220 Function value and RMS = -10089.7042431356 0.0000182864 after 7676 LBFGS steps Proposed step size: 0.0000805575 New energy: -10089.7042431198 LBFGS step = 0.000080558 Function value and RMS = -10089.7042431198 0.0000244366 after 7677 LBFGS steps Proposed step size: 0.0002187443 New energy: -10089.7042431459 LBFGS step = 0.000218744 Function value and RMS = -10089.7042431459 0.0000350335 after 7678 LBFGS steps Proposed step size: 0.0000303695 New energy: -10089.7042431356 LBFGS step = 0.000030369 Function value and RMS = -10089.7042431356 0.0000165108 after 7679 LBFGS steps Proposed step size: 0.0000384142 New energy: -10089.7042431980 LBFGS step = 0.000038414 Function value and RMS = -10089.7042431980 0.0000187200 after 7680 LBFGS steps Proposed step size: 0.0000685785 New energy: -10089.7042431301 LBFGS step = 0.000068578 Function value and RMS = -10089.7042431301 0.0000229394 after 7681 LBFGS steps Proposed step size: 0.0001589849 New energy: -10089.7042431636 LBFGS step = 0.000158985 Function value and RMS = -10089.7042431636 0.0000615506 after 7682 LBFGS steps Proposed step size: 0.0000245681 New energy: -10089.7042431468 LBFGS step = 0.000024568 Function value and RMS = -10089.7042431468 0.0000193240 after 7683 LBFGS steps Proposed step size: 0.0000220303 New energy: -10089.7042431319 LBFGS step = 0.000022030 Function value and RMS = -10089.7042431319 0.0000147581 after 7684 LBFGS steps Proposed step size: 0.0000608740 New energy: -10089.7042431524 LBFGS step = 0.000060874 Function value and RMS = -10089.7042431524 0.0000196468 after 7685 LBFGS steps Proposed step size: 0.0001066372 New energy: -10089.7042431310 LBFGS step = 0.000106637 Function value and RMS = -10089.7042431310 0.0000243770 after 7686 LBFGS steps Proposed step size: 0.0002284046 New energy: -10089.7042431338 LBFGS step = 0.000228405 Function value and RMS = -10089.7042431338 0.0000529093 after 7687 LBFGS steps Proposed step size: 0.0000029767 New energy: -10089.7042431543 LBFGS step = 0.000002977 Function value and RMS = -10089.7042431543 0.0000174124 after 7688 LBFGS steps Proposed step size: 0.0000071321 New energy: -10089.7042431049 LBFGS step = 0.000007132 Function value and RMS = -10089.7042431049 0.0000168618 after 7689 LBFGS steps Proposed step size: 0.0000498814 New energy: -10089.7042430826 LBFGS step = 0.000049881 Function value and RMS = -10089.7042430826 0.0000218012 after 7690 LBFGS steps Proposed step size: 0.0001201144 New energy: -10089.7042430993 LBFGS step = 0.000120114 Function value and RMS = -10089.7042430993 0.0000374679 after 7691 LBFGS steps Proposed step size: 0.0001420793 New energy: -10089.7042431077 LBFGS step = 0.000142079 Function value and RMS = -10089.7042431077 0.0000221536 after 7692 LBFGS steps Proposed step size: 0.0000595054 New energy: -10089.7042431440 LBFGS step = 0.000059505 Function value and RMS = -10089.7042431440 0.0000160794 after 7693 LBFGS steps Proposed step size: 0.0000979707 New energy: -10089.7042431543 LBFGS step = 0.000097971 Function value and RMS = -10089.7042431543 0.0000241362 after 7694 LBFGS steps Proposed step size: 0.0000852398 New energy: -10089.7042431356 LBFGS step = 0.000085240 Function value and RMS = -10089.7042431356 0.0000334056 after 7695 LBFGS steps Proposed step size: 0.0000325374 New energy: -10089.7042431505 LBFGS step = 0.000032537 Function value and RMS = -10089.7042431505 0.0000225168 after 7696 LBFGS steps Proposed step size: 0.0000909216 New energy: -10089.7042431505 LBFGS step = 0.000090922 Function value and RMS = -10089.7042431505 0.0000190756 after 7697 LBFGS steps Proposed step size: 0.0000504398 New energy: -10089.7042431505 LBFGS step = 0.000050440 Function value and RMS = -10089.7042431505 0.0000225839 after 7698 LBFGS steps Proposed step size: 0.0001062958 New energy: -10089.7042430975 LBFGS step = 0.000106296 Function value and RMS = -10089.7042430975 0.0000212531 after 7699 LBFGS steps Proposed step size: 0.0001839282 New energy: -10089.7042431757 LBFGS step = 0.000183928 Function value and RMS = -10089.7042431757 0.0000747027 after 7700 LBFGS steps Proposed step size: 0.0000155724 New energy: -10089.7042431459 LBFGS step = 0.000015572 Function value and RMS = -10089.7042431459 0.0000206492 after 7701 LBFGS steps Proposed step size: 0.0000038247 New energy: -10089.7042431245 LBFGS step = 0.000003825 Function value and RMS = -10089.7042431245 0.0000139965 after 7702 LBFGS steps Proposed step size: 0.0000515675 New energy: -10089.7042431654 LBFGS step = 0.000051567 Function value and RMS = -10089.7042431654 0.0000184613 after 7703 LBFGS steps Proposed step size: 0.0000859120 New energy: -10089.7042431766 LBFGS step = 0.000085912 Function value and RMS = -10089.7042431766 0.0000209227 after 7704 LBFGS steps Proposed step size: 0.0002413002 New energy: -10089.7042431235 LBFGS step = 0.000241300 Function value and RMS = -10089.7042431235 0.0000814962 after 7705 LBFGS steps Proposed step size: 0.0000231245 New energy: -10089.7042432176 LBFGS step = 0.000023124 Function value and RMS = -10089.7042432176 0.0000173309 after 7706 LBFGS steps Proposed step size: 0.0000087114 New energy: -10089.7042431673 LBFGS step = 0.000008711 Function value and RMS = -10089.7042431673 0.0000138350 after 7707 LBFGS steps Proposed step size: 0.0000625219 New energy: -10089.7042431151 LBFGS step = 0.000062522 Function value and RMS = -10089.7042431151 0.0000183026 after 7708 LBFGS steps Proposed step size: 0.0000980196 New energy: -10089.7042430872 LBFGS step = 0.000098020 Function value and RMS = -10089.7042430872 0.0000349110 after 7709 LBFGS steps Proposed step size: 0.0001111535 New energy: -10089.7042430891 LBFGS step = 0.000111153 Function value and RMS = -10089.7042430891 0.0000210785 after 7710 LBFGS steps Proposed step size: 0.0000704541 New energy: -10089.7042431682 LBFGS step = 0.000070454 Function value and RMS = -10089.7042431682 0.0000166409 after 7711 LBFGS steps Proposed step size: 0.0001091313 New energy: -10089.7042431673 LBFGS step = 0.000109131 Function value and RMS = -10089.7042431673 0.0000311917 after 7712 LBFGS steps Proposed step size: 0.0000732002 New energy: -10089.7042431924 LBFGS step = 0.000073200 Function value and RMS = -10089.7042431924 0.0000251944 after 7713 LBFGS steps Proposed step size: 0.0000347355 New energy: -10089.7042431384 LBFGS step = 0.000034735 Function value and RMS = -10089.7042431384 0.0000201929 after 7714 LBFGS steps Proposed step size: 0.0001226286 New energy: -10089.7042430667 LBFGS step = 0.000122629 Function value and RMS = -10089.7042430667 0.0000329572 after 7715 LBFGS steps Proposed step size: 0.0000858600 New energy: -10089.7042431999 LBFGS step = 0.000085860 Function value and RMS = -10089.7042431999 0.0000296253 after 7716 LBFGS steps Proposed step size: 0.0000140516 New energy: -10089.7042431477 LBFGS step = 0.000014052 Function value and RMS = -10089.7042431477 0.0000208647 after 7717 LBFGS steps Proposed step size: 0.0001073048 New energy: -10089.7042432074 LBFGS step = 0.000107305 Function value and RMS = -10089.7042432074 0.0000183837 after 7718 LBFGS steps Proposed step size: 0.0000767593 New energy: -10089.7042431897 LBFGS step = 0.000076759 Function value and RMS = -10089.7042431897 0.0000256032 after 7719 LBFGS steps Proposed step size: 0.0001261720 New energy: -10089.7042431217 LBFGS step = 0.000126172 Function value and RMS = -10089.7042431217 0.0000216364 after 7720 LBFGS steps Proposed step size: 0.0001735923 New energy: -10089.7042431887 LBFGS step = 0.000173592 Function value and RMS = -10089.7042431887 0.0000514246 after 7721 LBFGS steps Proposed step size: 0.0000957606 New energy: -10089.7042431477 LBFGS step = 0.000095761 Function value and RMS = -10089.7042431477 0.0000187329 after 7722 LBFGS steps Proposed step size: 0.0000044389 New energy: -10089.7042431589 LBFGS step = 0.000004439 Function value and RMS = -10089.7042431589 0.0000163411 after 7723 LBFGS steps Proposed step size: 0.0000372768 New energy: -10089.7042431235 LBFGS step = 0.000037277 Function value and RMS = -10089.7042431235 0.0000219689 after 7724 LBFGS steps Proposed step size: 0.0001562281 New energy: -10089.7042431775 LBFGS step = 0.000156228 Function value and RMS = -10089.7042431775 0.0000529287 after 7725 LBFGS steps Proposed step size: 0.0000151720 New energy: -10089.7042432269 LBFGS step = 0.000015172 Function value and RMS = -10089.7042432269 0.0000207331 after 7726 LBFGS steps Proposed step size: 0.0000628481 New energy: -10089.7042431654 LBFGS step = 0.000062848 Function value and RMS = -10089.7042431654 0.0000166151 after 7727 LBFGS steps Proposed step size: 0.0000914084 New energy: -10089.7042432250 LBFGS step = 0.000091408 Function value and RMS = -10089.7042432250 0.0000207875 after 7728 LBFGS steps Proposed step size: 0.0001476887 New energy: -10089.7042432223 LBFGS step = 0.000147689 Function value and RMS = -10089.7042432223 0.0000297352 after 7729 LBFGS steps Proposed step size: 0.0002716179 New energy: -10089.7042431766 LBFGS step = 0.000271618 Function value and RMS = -10089.7042431766 0.0000500856 after 7730 LBFGS steps Proposed step size: 0.0000661943 New energy: -10089.7042432344 LBFGS step = 0.000066194 Function value and RMS = -10089.7042432344 0.0000165733 after 7731 LBFGS steps Proposed step size: 0.0000225124 New energy: -10089.7042431599 LBFGS step = 0.000022512 Function value and RMS = -10089.7042431599 0.0000164701 after 7732 LBFGS steps Proposed step size: 0.0000267689 New energy: -10089.7042432120 LBFGS step = 0.000026769 Function value and RMS = -10089.7042432120 0.0000216357 after 7733 LBFGS steps Proposed step size: 0.0001168172 New energy: -10089.7042432539 LBFGS step = 0.000116817 Function value and RMS = -10089.7042432539 0.0000422610 after 7734 LBFGS steps Proposed step size: 0.0001414833 New energy: -10089.7042432176 LBFGS step = 0.000141483 Function value and RMS = -10089.7042432176 0.0000223491 after 7735 LBFGS steps Proposed step size: 0.0000995111 New energy: -10089.7042432036 LBFGS step = 0.000099511 Function value and RMS = -10089.7042432036 0.0000173792 after 7736 LBFGS steps Proposed step size: 0.0001467145 New energy: -10089.7042431291 LBFGS step = 0.000146715 Function value and RMS = -10089.7042431291 0.0000244422 after 7737 LBFGS steps Proposed step size: 0.0001324788 New energy: -10089.7042432642 LBFGS step = 0.000132479 Function value and RMS = -10089.7042432642 0.0000376565 after 7738 LBFGS steps Proposed step size: 0.0000291202 New energy: -10089.7042432129 LBFGS step = 0.000029120 Function value and RMS = -10089.7042432129 0.0000237949 after 7739 LBFGS steps Proposed step size: 0.0000214254 New energy: -10089.7042432288 LBFGS step = 0.000021425 Function value and RMS = -10089.7042432288 0.0000181812 after 7740 LBFGS steps Proposed step size: 0.0000358203 New energy: -10089.7042432148 LBFGS step = 0.000035820 Function value and RMS = -10089.7042432148 0.0000219448 after 7741 LBFGS steps Proposed step size: 0.0001293386 New energy: -10089.7042431934 LBFGS step = 0.000129339 Function value and RMS = -10089.7042431934 0.0000321962 after 7742 LBFGS steps Proposed step size: 0.0001132236 New energy: -10089.7042431915 LBFGS step = 0.000113224 Function value and RMS = -10089.7042431915 0.0000250786 after 7743 LBFGS steps Proposed step size: 0.0000740406 New energy: -10089.7042431803 LBFGS step = 0.000074041 Function value and RMS = -10089.7042431803 0.0000200310 after 7744 LBFGS steps Proposed step size: 0.0001041500 New energy: -10089.7042432129 LBFGS step = 0.000104150 Function value and RMS = -10089.7042432129 0.0000240120 after 7745 LBFGS steps Proposed step size: 0.0000740892 New energy: -10089.7042432101 LBFGS step = 0.000074089 Function value and RMS = -10089.7042432101 0.0000249615 after 7746 LBFGS steps Proposed step size: 0.0000683318 New energy: -10089.7042432334 LBFGS step = 0.000068332 Function value and RMS = -10089.7042432334 0.0000214571 after 7747 LBFGS steps Proposed step size: 0.0001046941 New energy: -10089.7042431952 LBFGS step = 0.000104694 Function value and RMS = -10089.7042431952 0.0000406045 after 7748 LBFGS steps Proposed step size: 0.0000222485 New energy: -10089.7042432530 LBFGS step = 0.000022248 Function value and RMS = -10089.7042432530 0.0000195730 after 7749 LBFGS steps Proposed step size: 0.0000160939 New energy: -10089.7042431347 LBFGS step = 0.000016094 Function value and RMS = -10089.7042431347 0.0000184028 after 7750 LBFGS steps Proposed step size: 0.0000749772 New energy: -10089.7042432213 LBFGS step = 0.000074977 Function value and RMS = -10089.7042432213 0.0000208938 after 7751 LBFGS steps Proposed step size: 0.0001097904 New energy: -10089.7042431775 LBFGS step = 0.000109790 Function value and RMS = -10089.7042431775 0.0000407092 after 7752 LBFGS steps Proposed step size: 0.0000675872 New energy: -10089.7042432511 LBFGS step = 0.000067587 Function value and RMS = -10089.7042432511 0.0000208806 after 7753 LBFGS steps Proposed step size: 0.0000758135 New energy: -10089.7042432679 LBFGS step = 0.000075814 Function value and RMS = -10089.7042432679 0.0000164466 after 7754 LBFGS steps Proposed step size: 0.0000607755 New energy: -10089.7042432195 LBFGS step = 0.000060775 Function value and RMS = -10089.7042432195 0.0000203451 after 7755 LBFGS steps Proposed step size: 0.0001117909 New energy: -10089.7042431934 LBFGS step = 0.000111791 Function value and RMS = -10089.7042431934 0.0000420308 after 7756 LBFGS steps Proposed step size: 0.0000399444 New energy: -10089.7042432493 LBFGS step = 0.000039944 Function value and RMS = -10089.7042432493 0.0000194087 after 7757 LBFGS steps Proposed step size: 0.0000266714 New energy: -10089.7042432204 LBFGS step = 0.000026671 Function value and RMS = -10089.7042432204 0.0000159423 after 7758 LBFGS steps Proposed step size: 0.0000534328 New energy: -10089.7042432548 LBFGS step = 0.000053433 Function value and RMS = -10089.7042432548 0.0000201390 after 7759 LBFGS steps Proposed step size: 0.0001130780 New energy: -10089.7042432250 LBFGS step = 0.000113078 Function value and RMS = -10089.7042432250 0.0000424024 after 7760 LBFGS steps Proposed step size: 0.0000527533 New energy: -10089.7042432018 LBFGS step = 0.000052753 Function value and RMS = -10089.7042432018 0.0000191826 after 7761 LBFGS steps Proposed step size: 0.0000604519 New energy: -10089.7042432744 LBFGS step = 0.000060452 Function value and RMS = -10089.7042432744 0.0000152430 after 7762 LBFGS steps Proposed step size: 0.0000641599 New energy: -10089.7042432185 LBFGS step = 0.000064160 Function value and RMS = -10089.7042432185 0.0000189022 after 7763 LBFGS steps Proposed step size: 0.0001061481 New energy: -10089.7042432120 LBFGS step = 0.000106148 Function value and RMS = -10089.7042432120 0.0000230497 after 7764 LBFGS steps Proposed step size: 0.0002347519 New energy: -10089.7042432418 LBFGS step = 0.000234752 Function value and RMS = -10089.7042432418 0.0000725489 after 7765 LBFGS steps Proposed step size: 0.0000660414 New energy: -10089.7042432511 LBFGS step = 0.000066041 Function value and RMS = -10089.7042432511 0.0000158942 after 7766 LBFGS steps Proposed step size: 0.0000090430 New energy: -10089.7042431710 LBFGS step = 0.000009043 Function value and RMS = -10089.7042431710 0.0000131955 after 7767 LBFGS steps Proposed step size: 0.0000332762 New energy: -10089.7042432232 LBFGS step = 0.000033276 Function value and RMS = -10089.7042432232 0.0000175407 after 7768 LBFGS steps Proposed step size: 0.0000801488 New energy: -10089.7042432502 LBFGS step = 0.000080149 Function value and RMS = -10089.7042432502 0.0000294030 after 7769 LBFGS steps Proposed step size: 0.0001223787 New energy: -10089.7042432092 LBFGS step = 0.000122379 Function value and RMS = -10089.7042432092 0.0000202851 after 7770 LBFGS steps Proposed step size: 0.0000736339 New energy: -10089.7042432409 LBFGS step = 0.000073634 Function value and RMS = -10089.7042432409 0.0000152912 after 7771 LBFGS steps Proposed step size: 0.0001170362 New energy: -10089.7042432157 LBFGS step = 0.000117036 Function value and RMS = -10089.7042432157 0.0000245518 after 7772 LBFGS steps Proposed step size: 0.0000367469 New energy: -10089.7042432297 LBFGS step = 0.000036747 Function value and RMS = -10089.7042432297 0.0000206967 after 7773 LBFGS steps Proposed step size: 0.0000326632 New energy: -10089.7042432548 LBFGS step = 0.000032663 Function value and RMS = -10089.7042432548 0.0000198088 after 7774 LBFGS steps Proposed step size: 0.0000694878 New energy: -10089.7042432036 LBFGS step = 0.000069488 Function value and RMS = -10089.7042432036 0.0000237068 after 7775 LBFGS steps Proposed step size: 0.0000948615 New energy: -10089.7042432865 LBFGS step = 0.000094861 Function value and RMS = -10089.7042432865 0.0000376251 after 7776 LBFGS steps Proposed step size: 0.0000046817 New energy: -10089.7042432204 LBFGS step = 0.000004682 Function value and RMS = -10089.7042432204 0.0000167383 after 7777 LBFGS steps Proposed step size: 0.0000228638 New energy: -10089.7042432996 LBFGS step = 0.000022864 Function value and RMS = -10089.7042432996 0.0000140983 after 7778 LBFGS steps Proposed step size: 0.0000571522 New energy: -10089.7042432958 LBFGS step = 0.000057152 Function value and RMS = -10089.7042432958 0.0000181846 after 7779 LBFGS steps Proposed step size: 0.0000835960 New energy: -10089.7042432372 LBFGS step = 0.000083596 Function value and RMS = -10089.7042432372 0.0000195109 after 7780 LBFGS steps Proposed step size: 0.0002163011 New energy: -10089.7042432697 LBFGS step = 0.000216301 Function value and RMS = -10089.7042432697 0.0000853914 after 7781 LBFGS steps Proposed step size: 0.0000481491 New energy: -10089.7042433247 LBFGS step = 0.000048149 Function value and RMS = -10089.7042433247 0.0000162727 after 7782 LBFGS steps Proposed step size: 0.0000012096 New energy: -10089.7042432372 LBFGS step = 0.000001210 Function value and RMS = -10089.7042432372 0.0000121858 after 7783 LBFGS steps Proposed step size: 0.0000426722 New energy: -10089.7042432530 LBFGS step = 0.000042672 Function value and RMS = -10089.7042432530 0.0000160583 after 7784 LBFGS steps Proposed step size: 0.0000736199 New energy: -10089.7042432614 LBFGS step = 0.000073620 Function value and RMS = -10089.7042432614 0.0000202843 after 7785 LBFGS steps Proposed step size: 0.0002051481 New energy: -10089.7042433089 LBFGS step = 0.000205148 Function value and RMS = -10089.7042433089 0.0000532682 after 7786 LBFGS steps Proposed step size: 0.0000195720 New energy: -10089.7042432996 LBFGS step = 0.000019572 Function value and RMS = -10089.7042432996 0.0000145479 after 7787 LBFGS steps Proposed step size: 0.0000055988 New energy: -10089.7042432660 LBFGS step = 0.000005599 Function value and RMS = -10089.7042432660 0.0000134484 after 7788 LBFGS steps Proposed step size: 0.0000468008 New energy: -10089.7042433228 LBFGS step = 0.000046801 Function value and RMS = -10089.7042433228 0.0000182026 after 7789 LBFGS steps Proposed step size: 0.0000912915 New energy: -10089.7042432642 LBFGS step = 0.000091292 Function value and RMS = -10089.7042432642 0.0000394850 after 7790 LBFGS steps Proposed step size: 0.0000654305 New energy: -10089.7042433005 LBFGS step = 0.000065431 Function value and RMS = -10089.7042433005 0.0000186209 after 7791 LBFGS steps Proposed step size: 0.0000532834 New energy: -10089.7042432940 LBFGS step = 0.000053283 Function value and RMS = -10089.7042432940 0.0000144200 after 7792 LBFGS steps Proposed step size: 0.0000576543 New energy: -10089.7042432707 LBFGS step = 0.000057654 Function value and RMS = -10089.7042432707 0.0000175860 after 7793 LBFGS steps Proposed step size: 0.0000892640 New energy: -10089.7042433256 LBFGS step = 0.000089264 Function value and RMS = -10089.7042433256 0.0000275172 after 7794 LBFGS steps Proposed step size: 0.0000938499 New energy: -10089.7042432772 LBFGS step = 0.000093850 Function value and RMS = -10089.7042432772 0.0000217936 after 7795 LBFGS steps Proposed step size: 0.0000064693 New energy: -10089.7042432465 LBFGS step = 0.000006469 Function value and RMS = -10089.7042432465 0.0000141615 after 7796 LBFGS steps Proposed step size: 0.0000179047 New energy: -10089.7042433182 LBFGS step = 0.000017905 Function value and RMS = -10089.7042433182 0.0000189565 after 7797 LBFGS steps Proposed step size: 0.0000371572 New energy: -10089.7042433303 LBFGS step = 0.000037157 Function value and RMS = -10089.7042433303 0.0000260529 after 7798 LBFGS steps Proposed step size: 0.0000452196 New energy: -10089.7042432548 LBFGS step = 0.000045220 Function value and RMS = -10089.7042432548 0.0000197360 after 7799 LBFGS steps Proposed step size: 0.0001233997 New energy: -10089.7042432716 LBFGS step = 0.000123400 Function value and RMS = -10089.7042432716 0.0000212663 after 7800 LBFGS steps Proposed step size: 0.0000595495 New energy: -10089.7042432586 LBFGS step = 0.000059549 Function value and RMS = -10089.7042432586 0.0000246385 after 7801 LBFGS steps Proposed step size: 0.0000049196 New energy: -10089.7042433126 LBFGS step = 0.000004920 Function value and RMS = -10089.7042433126 0.0000181702 after 7802 LBFGS steps Proposed step size: 0.0000473892 New energy: -10089.7042432874 LBFGS step = 0.000047389 Function value and RMS = -10089.7042432874 0.0000150682 after 7803 LBFGS steps Proposed step size: 0.0000432124 New energy: -10089.7042433294 LBFGS step = 0.000043212 Function value and RMS = -10089.7042433294 0.0000212290 after 7804 LBFGS steps Proposed step size: 0.0000778644 New energy: -10089.7042432614 LBFGS step = 0.000077864 Function value and RMS = -10089.7042432614 0.0000166788 after 7805 LBFGS steps Proposed step size: 0.0001051522 New energy: -10089.7042433107 LBFGS step = 0.000105152 Function value and RMS = -10089.7042433107 0.0000245178 after 7806 LBFGS steps Proposed step size: 0.0001122213 New energy: -10089.7042432697 LBFGS step = 0.000112221 Function value and RMS = -10089.7042432697 0.0000230428 after 7807 LBFGS steps Proposed step size: 0.0000192020 New energy: -10089.7042432800 LBFGS step = 0.000019202 Function value and RMS = -10089.7042432800 0.0000128719 after 7808 LBFGS steps Proposed step size: 0.0000087714 New energy: -10089.7042432521 LBFGS step = 0.000008771 Function value and RMS = -10089.7042432521 0.0000131535 after 7809 LBFGS steps Proposed step size: 0.0000372189 New energy: -10089.7042433051 LBFGS step = 0.000037219 Function value and RMS = -10089.7042433051 0.0000193365 after 7810 LBFGS steps Proposed step size: 0.0000837412 New energy: -10089.7042432968 LBFGS step = 0.000083741 Function value and RMS = -10089.7042432968 0.0000211812 after 7811 LBFGS steps Proposed step size: 0.0000627435 New energy: -10089.7042432977 LBFGS step = 0.000062743 Function value and RMS = -10089.7042432977 0.0000159321 after 7812 LBFGS steps Proposed step size: 0.0000775368 New energy: -10089.7042433349 LBFGS step = 0.000077537 Function value and RMS = -10089.7042433349 0.0000152449 after 7813 LBFGS steps Proposed step size: 0.0000560815 New energy: -10089.7042432437 LBFGS step = 0.000056082 Function value and RMS = -10089.7042432437 0.0000184933 after 7814 LBFGS steps Proposed step size: 0.0000509092 New energy: -10089.7042432986 LBFGS step = 0.000050909 Function value and RMS = -10089.7042432986 0.0000230729 after 7815 LBFGS steps Proposed step size: 0.0000339859 New energy: -10089.7042432604 LBFGS step = 0.000033986 Function value and RMS = -10089.7042432604 0.0000145456 after 7816 LBFGS steps Proposed step size: 0.0000065036 New energy: -10089.7042433368 LBFGS step = 0.000006504 Function value and RMS = -10089.7042433368 0.0000140495 after 7817 LBFGS steps Proposed step size: 0.0000310482 New energy: -10089.7042432632 LBFGS step = 0.000031048 Function value and RMS = -10089.7042432632 0.0000203088 after 7818 LBFGS steps Proposed step size: 0.0000839293 New energy: -10089.7042433470 LBFGS step = 0.000083929 Function value and RMS = -10089.7042433470 0.0000230237 after 7819 LBFGS steps Proposed step size: 0.0000444148 New energy: -10089.7042433200 LBFGS step = 0.000044415 Function value and RMS = -10089.7042433200 0.0000143165 after 7820 LBFGS steps Proposed step size: 0.0000730800 New energy: -10089.7042433340 LBFGS step = 0.000073080 Function value and RMS = -10089.7042433340 0.0000151557 after 7821 LBFGS steps Proposed step size: 0.0000504659 New energy: -10089.7042433210 LBFGS step = 0.000050466 Function value and RMS = -10089.7042433210 0.0000196586 after 7822 LBFGS steps Proposed step size: 0.0000588578 New energy: -10089.7042433200 LBFGS step = 0.000058858 Function value and RMS = -10089.7042433200 0.0000164295 after 7823 LBFGS steps Proposed step size: 0.0000613528 New energy: -10089.7042432837 LBFGS step = 0.000061353 Function value and RMS = -10089.7042432837 0.0000386575 after 7824 LBFGS steps Proposed step size: 0.0000182805 New energy: -10089.7042432884 LBFGS step = 0.000018280 Function value and RMS = -10089.7042432884 0.0000150468 after 7825 LBFGS steps Proposed step size: 0.0000074956 New energy: -10089.7042433424 LBFGS step = 0.000007496 Function value and RMS = -10089.7042433424 0.0000132331 after 7826 LBFGS steps Proposed step size: 0.0000429537 New energy: -10089.7042433033 LBFGS step = 0.000042954 Function value and RMS = -10089.7042433033 0.0000170239 after 7827 LBFGS steps Proposed step size: 0.0000795418 New energy: -10089.7042433713 LBFGS step = 0.000079542 Function value and RMS = -10089.7042433713 0.0000318649 after 7828 LBFGS steps Proposed step size: 0.0000641408 New energy: -10089.7042432837 LBFGS step = 0.000064141 Function value and RMS = -10089.7042432837 0.0000171704 after 7829 LBFGS steps Proposed step size: 0.0000628028 New energy: -10089.7042432772 LBFGS step = 0.000062803 Function value and RMS = -10089.7042432772 0.0000130829 after 7830 LBFGS steps Proposed step size: 0.0000580352 New energy: -10089.7042433470 LBFGS step = 0.000058035 Function value and RMS = -10089.7042433470 0.0000176331 after 7831 LBFGS steps Proposed step size: 0.0000817101 New energy: -10089.7042432744 LBFGS step = 0.000081710 Function value and RMS = -10089.7042432744 0.0000269696 after 7832 LBFGS steps Proposed step size: 0.0000217378 New energy: -10089.7042433070 LBFGS step = 0.000021738 Function value and RMS = -10089.7042433070 0.0000147667 after 7833 LBFGS steps Proposed step size: 0.0000192350 New energy: -10089.7042433172 LBFGS step = 0.000019235 Function value and RMS = -10089.7042433172 0.0000130857 after 7834 LBFGS steps Proposed step size: 0.0000333228 New energy: -10089.7042433759 LBFGS step = 0.000033323 Function value and RMS = -10089.7042433759 0.0000163293 after 7835 LBFGS steps Proposed step size: 0.0000905330 New energy: -10089.7042433359 LBFGS step = 0.000090533 Function value and RMS = -10089.7042433359 0.0000291704 after 7836 LBFGS steps Proposed step size: 0.0000325261 New energy: -10089.7042433387 LBFGS step = 0.000032526 Function value and RMS = -10089.7042433387 0.0000138694 after 7837 LBFGS steps Proposed step size: 0.0000283967 New energy: -10089.7042433256 LBFGS step = 0.000028397 Function value and RMS = -10089.7042433256 0.0000127423 after 7838 LBFGS steps Proposed step size: 0.0000315221 New energy: -10089.7042433452 LBFGS step = 0.000031522 Function value and RMS = -10089.7042433452 0.0000155361 after 7839 LBFGS steps Proposed step size: 0.0000575464 New energy: -10089.7042433340 LBFGS step = 0.000057546 Function value and RMS = -10089.7042433340 0.0000282690 after 7840 LBFGS steps Proposed step size: 0.0000340075 New energy: -10089.7042433247 LBFGS step = 0.000034008 Function value and RMS = -10089.7042433247 0.0000149851 after 7841 LBFGS steps Proposed step size: 0.0000198386 New energy: -10089.7042433433 LBFGS step = 0.000019839 Function value and RMS = -10089.7042433433 0.0000123313 after 7842 LBFGS steps Proposed step size: 0.0000276494 New energy: -10089.7042433387 LBFGS step = 0.000027649 Function value and RMS = -10089.7042433387 0.0000160530 after 7843 LBFGS steps Proposed step size: 0.0000606081 New energy: -10089.7042433498 LBFGS step = 0.000060608 Function value and RMS = -10089.7042433498 0.0000284255 after 7844 LBFGS steps Proposed step size: 0.0000331802 New energy: -10089.7042433154 LBFGS step = 0.000033180 Function value and RMS = -10089.7042433154 0.0000155898 after 7845 LBFGS steps Proposed step size: 0.0000455302 New energy: -10089.7042433275 LBFGS step = 0.000045530 Function value and RMS = -10089.7042433275 0.0000128126 after 7846 LBFGS steps Proposed step size: 0.0000427851 New energy: -10089.7042433340 LBFGS step = 0.000042785 Function value and RMS = -10089.7042433340 0.0000149939 after 7847 LBFGS steps Proposed step size: 0.0000794385 New energy: -10089.7042433433 LBFGS step = 0.000079439 Function value and RMS = -10089.7042433433 0.0000274499 after 7848 LBFGS steps Proposed step size: 0.0000517239 New energy: -10089.7042432595 LBFGS step = 0.000051724 Function value and RMS = -10089.7042432595 0.0000145557 after 7849 LBFGS steps Proposed step size: 0.0000157675 New energy: -10089.7042433256 LBFGS step = 0.000015767 Function value and RMS = -10089.7042433256 0.0000119617 after 7850 LBFGS steps Proposed step size: 0.0000274464 New energy: -10089.7042433452 LBFGS step = 0.000027446 Function value and RMS = -10089.7042433452 0.0000171153 after 7851 LBFGS steps Proposed step size: 0.0000446839 New energy: -10089.7042432781 LBFGS step = 0.000044684 Function value and RMS = -10089.7042432781 0.0000226271 after 7852 LBFGS steps Proposed step size: 0.0000284286 New energy: -10089.7042433349 LBFGS step = 0.000028429 Function value and RMS = -10089.7042433349 0.0000148861 after 7853 LBFGS steps Proposed step size: 0.0000639969 New energy: -10089.7042433387 LBFGS step = 0.000063997 Function value and RMS = -10089.7042433387 0.0000136069 after 7854 LBFGS steps Proposed step size: 0.0000392454 New energy: -10089.7042432884 LBFGS step = 0.000039245 Function value and RMS = -10089.7042432884 0.0000177641 after 7855 LBFGS steps Proposed step size: 0.0000508359 New energy: -10089.7042433079 LBFGS step = 0.000050836 Function value and RMS = -10089.7042433079 0.0000157836 after 7856 LBFGS steps Proposed step size: 0.0000933480 New energy: -10089.7042432902 LBFGS step = 0.000093348 Function value and RMS = -10089.7042432902 0.0000423523 after 7857 LBFGS steps Proposed step size: 0.0000019112 New energy: -10089.7042433107 LBFGS step = 0.000001911 Function value and RMS = -10089.7042433107 0.0000128459 after 7858 LBFGS steps Proposed step size: 0.0000055714 New energy: -10089.7042433014 LBFGS step = 0.000005571 Function value and RMS = -10089.7042433014 0.0000108338 after 7859 LBFGS steps Proposed step size: 0.0000188009 New energy: -10089.7042432586 LBFGS step = 0.000018801 Function value and RMS = -10089.7042432586 0.0000140574 after 7860 LBFGS steps Proposed step size: 0.0000516564 New energy: -10089.7042433359 LBFGS step = 0.000051656 Function value and RMS = -10089.7042433359 0.0000205788 after 7861 LBFGS steps Proposed step size: 0.0000987226 New energy: -10089.7042432707 LBFGS step = 0.000098723 Function value and RMS = -10089.7042432707 0.0000212147 after 7862 LBFGS steps Proposed step size: 0.0000241955 New energy: -10089.7042432344 LBFGS step = 0.000024196 Function value and RMS = -10089.7042432344 0.0000118338 after 7863 LBFGS steps Proposed step size: 0.0000311446 New energy: -10089.7042433722 LBFGS step = 0.000031145 Function value and RMS = -10089.7042433722 0.0000145208 after 7864 LBFGS steps Proposed step size: 0.0000325958 New energy: -10089.7042433284 LBFGS step = 0.000032596 Function value and RMS = -10089.7042433284 0.0000174872 after 7865 LBFGS steps Proposed step size: 0.0000805614 New energy: -10089.7042433498 LBFGS step = 0.000080561 Function value and RMS = -10089.7042433498 0.0000270249 after 7866 LBFGS steps Proposed step size: 0.0000179522 New energy: -10089.7042433033 LBFGS step = 0.000017952 Function value and RMS = -10089.7042433033 0.0000132054 after 7867 LBFGS steps Proposed step size: 0.0000109541 New energy: -10089.7042433964 LBFGS step = 0.000010954 Function value and RMS = -10089.7042433964 0.0000138710 after 7868 LBFGS steps Proposed step size: 0.0000341827 New energy: -10089.7042433517 LBFGS step = 0.000034183 Function value and RMS = -10089.7042433517 0.0000161694 after 7869 LBFGS steps Proposed step size: 0.0000923445 New energy: -10089.7042433536 LBFGS step = 0.000092345 Function value and RMS = -10089.7042433536 0.0000438921 after 7870 LBFGS steps Proposed step size: 0.0000157683 New energy: -10089.7042432949 LBFGS step = 0.000015768 Function value and RMS = -10089.7042432949 0.0000150135 after 7871 LBFGS steps Proposed step size: 0.0000211792 New energy: -10089.7042434225 LBFGS step = 0.000021179 Function value and RMS = -10089.7042434225 0.0000106411 after 7872 LBFGS steps Proposed step size: 0.0000401048 New energy: -10089.7042433154 LBFGS step = 0.000040105 Function value and RMS = -10089.7042433154 0.0000142128 after 7873 LBFGS steps Proposed step size: 0.0000492279 New energy: -10089.7042433163 LBFGS step = 0.000049228 Function value and RMS = -10089.7042433163 0.0000163882 after 7874 LBFGS steps Proposed step size: 0.0001220067 New energy: -10089.7042433629 LBFGS step = 0.000122007 Function value and RMS = -10089.7042433629 0.0000452734 after 7875 LBFGS steps Proposed step size: 0.0000204911 New energy: -10089.7042432595 LBFGS step = 0.000020491 Function value and RMS = -10089.7042432595 0.0000118558 after 7876 LBFGS steps Proposed step size: 0.0000067314 New energy: -10089.7042433107 LBFGS step = 0.000006731 Function value and RMS = -10089.7042433107 0.0000108023 after 7877 LBFGS steps Proposed step size: 0.0000195466 New energy: -10089.7042433182 LBFGS step = 0.000019547 Function value and RMS = -10089.7042433182 0.0000151933 after 7878 LBFGS steps Proposed step size: 0.0000553125 New energy: -10089.7042433713 LBFGS step = 0.000055312 Function value and RMS = -10089.7042433713 0.0000279082 after 7879 LBFGS steps Proposed step size: 0.0000692261 New energy: -10089.7042433769 LBFGS step = 0.000069226 Function value and RMS = -10089.7042433769 0.0000161228 after 7880 LBFGS steps Proposed step size: 0.0000646121 New energy: -10089.7042433070 LBFGS step = 0.000064612 Function value and RMS = -10089.7042433070 0.0000124680 after 7881 LBFGS steps Proposed step size: 0.0000728896 New energy: -10089.7042433266 LBFGS step = 0.000072890 Function value and RMS = -10089.7042433266 0.0000173607 after 7882 LBFGS steps Proposed step size: 0.0000800358 New energy: -10089.7042433890 LBFGS step = 0.000080036 Function value and RMS = -10089.7042433890 0.0000242071 after 7883 LBFGS steps Proposed step size: 0.0000307886 New energy: -10089.7042433564 LBFGS step = 0.000030789 Function value and RMS = -10089.7042433564 0.0000160648 after 7884 LBFGS steps Proposed step size: 0.0000277560 New energy: -10089.7042433852 LBFGS step = 0.000027756 Function value and RMS = -10089.7042433852 0.0000140692 after 7885 LBFGS steps Proposed step size: 0.0000303049 New energy: -10089.7042433480 LBFGS step = 0.000030305 Function value and RMS = -10089.7042433480 0.0000191549 after 7886 LBFGS steps Proposed step size: 0.0000392657 New energy: -10089.7042433247 LBFGS step = 0.000039266 Function value and RMS = -10089.7042433247 0.0000163679 after 7887 LBFGS steps Proposed step size: 0.0000888400 New energy: -10089.7042433266 LBFGS step = 0.000088840 Function value and RMS = -10089.7042433266 0.0000205193 after 7888 LBFGS steps Proposed step size: 0.0000714099 New energy: -10089.7042433703 LBFGS step = 0.000071410 Function value and RMS = -10089.7042433703 0.0000181040 after 7889 LBFGS steps Proposed step size: 0.0000159352 New energy: -10089.7042433955 LBFGS step = 0.000015935 Function value and RMS = -10089.7042433955 0.0000136149 after 7890 LBFGS steps Proposed step size: 0.0000370288 New energy: -10089.7042433200 LBFGS step = 0.000037029 Function value and RMS = -10089.7042433200 0.0000136666 after 7891 LBFGS steps Proposed step size: 0.0000470379 New energy: -10089.7042433573 LBFGS step = 0.000047038 Function value and RMS = -10089.7042433573 0.0000190727 after 7892 LBFGS steps Proposed step size: 0.0000540353 New energy: -10089.7042432697 LBFGS step = 0.000054035 Function value and RMS = -10089.7042432697 0.0000156133 after 7893 LBFGS steps Proposed step size: 0.0000691204 New energy: -10089.7042433238 LBFGS step = 0.000069120 Function value and RMS = -10089.7042433238 0.0000228628 after 7894 LBFGS steps Proposed step size: 0.0000261834 New energy: -10089.7042433852 LBFGS step = 0.000026183 Function value and RMS = -10089.7042433852 0.0000140565 after 7895 LBFGS steps Proposed step size: 0.0000233141 New energy: -10089.7042433796 LBFGS step = 0.000023314 Function value and RMS = -10089.7042433796 0.0000134567 after 7896 LBFGS steps Proposed step size: 0.0000466065 New energy: -10089.7042434076 LBFGS step = 0.000046607 Function value and RMS = -10089.7042434076 0.0000159470 after 7897 LBFGS steps Proposed step size: 0.0000852244 New energy: -10089.7042433843 LBFGS step = 0.000085224 Function value and RMS = -10089.7042433843 0.0000339884 after 7898 LBFGS steps Proposed step size: 0.0000086157 New energy: -10089.7042433284 LBFGS step = 0.000008616 Function value and RMS = -10089.7042433284 0.0000137753 after 7899 LBFGS steps Proposed step size: 0.0000161271 New energy: -10089.7042433787 LBFGS step = 0.000016127 Function value and RMS = -10089.7042433787 0.0000115419 after 7900 LBFGS steps Proposed step size: 0.0000348593 New energy: -10089.7042433284 LBFGS step = 0.000034859 Function value and RMS = -10089.7042433284 0.0000147009 after 7901 LBFGS steps Proposed step size: 0.0000660031 New energy: -10089.7042433135 LBFGS step = 0.000066003 Function value and RMS = -10089.7042433135 0.0000203658 after 7902 LBFGS steps Proposed step size: 0.0001179076 New energy: -10089.7042433443 LBFGS step = 0.000117908 Function value and RMS = -10089.7042433443 0.0000257596 after 7903 LBFGS steps Proposed step size: 0.0000025231 New energy: -10089.7042434309 LBFGS step = 0.000002523 Function value and RMS = -10089.7042434309 0.0000114621 after 7904 LBFGS steps Proposed step size: 0.0000094707 New energy: -10089.7042433610 LBFGS step = 0.000009471 Function value and RMS = -10089.7042433610 0.0000131627 after 7905 LBFGS steps Proposed step size: 0.0000328539 New energy: -10089.7042433433 LBFGS step = 0.000032854 Function value and RMS = -10089.7042433433 0.0000163660 after 7906 LBFGS steps Proposed step size: 0.0001038724 New energy: -10089.7042433331 LBFGS step = 0.000103872 Function value and RMS = -10089.7042433331 0.0000401485 after 7907 LBFGS steps Proposed step size: 0.0000287467 New energy: -10089.7042434001 LBFGS step = 0.000028747 Function value and RMS = -10089.7042434001 0.0000141864 after 7908 LBFGS steps Proposed step size: 0.0000261997 New energy: -10089.7042434523 LBFGS step = 0.000026200 Function value and RMS = -10089.7042434523 0.0000115833 after 7909 LBFGS steps Proposed step size: 0.0000478314 New energy: -10089.7042434448 LBFGS step = 0.000047831 Function value and RMS = -10089.7042434448 0.0000148332 after 7910 LBFGS steps Proposed step size: 0.0000688704 New energy: -10089.7042433498 LBFGS step = 0.000068870 Function value and RMS = -10089.7042433498 0.0000180105 after 7911 LBFGS steps Proposed step size: 0.0001379653 New energy: -10089.7042433880 LBFGS step = 0.000137965 Function value and RMS = -10089.7042433880 0.0000463961 after 7912 LBFGS steps Proposed step size: 0.0000289787 New energy: -10089.7042433703 LBFGS step = 0.000028979 Function value and RMS = -10089.7042433703 0.0000120876 after 7913 LBFGS steps Proposed step size: 0.0000071777 New energy: -10089.7042432865 LBFGS step = 0.000007178 Function value and RMS = -10089.7042432865 0.0000102489 after 7914 LBFGS steps Proposed step size: 0.0000147455 New energy: -10089.7042433675 LBFGS step = 0.000014746 Function value and RMS = -10089.7042433675 0.0000137433 after 7915 LBFGS steps Proposed step size: 0.0000504713 New energy: -10089.7042433927 LBFGS step = 0.000050471 Function value and RMS = -10089.7042433927 0.0000181117 after 7916 LBFGS steps Proposed step size: 0.0001167293 New energy: -10089.7042433163 LBFGS step = 0.000116729 Function value and RMS = -10089.7042433163 0.0000336639 after 7917 LBFGS steps Proposed step size: 0.0000108284 New energy: -10089.7042434029 LBFGS step = 0.000010828 Function value and RMS = -10089.7042434029 0.0000116631 after 7918 LBFGS steps Proposed step size: 0.0000180469 New energy: -10089.7042433703 LBFGS step = 0.000018047 Function value and RMS = -10089.7042433703 0.0000112634 after 7919 LBFGS steps Proposed step size: 0.0000381518 New energy: -10089.7042433638 LBFGS step = 0.000038152 Function value and RMS = -10089.7042433638 0.0000150923 after 7920 LBFGS steps Proposed step size: 0.0000648067 New energy: -10089.7042433359 LBFGS step = 0.000064807 Function value and RMS = -10089.7042433359 0.0000243137 after 7921 LBFGS steps Proposed step size: 0.0000766641 New energy: -10089.7042433769 LBFGS step = 0.000076664 Function value and RMS = -10089.7042433769 0.0000163967 after 7922 LBFGS steps Proposed step size: 0.0000224280 New energy: -10089.7042433126 LBFGS step = 0.000022428 Function value and RMS = -10089.7042433126 0.0000116938 after 7923 LBFGS steps Proposed step size: 0.0000333033 New energy: -10089.7042433210 LBFGS step = 0.000033303 Function value and RMS = -10089.7042433210 0.0000190060 after 7924 LBFGS steps Proposed step size: 0.0000313658 New energy: -10089.7042433834 LBFGS step = 0.000031366 Function value and RMS = -10089.7042433834 0.0000193867 after 7925 LBFGS steps Proposed step size: 0.0000311618 New energy: -10089.7042433601 LBFGS step = 0.000031162 Function value and RMS = -10089.7042433601 0.0000160502 after 7926 LBFGS steps Proposed step size: 0.0001045890 New energy: -10089.7042434029 LBFGS step = 0.000104589 Function value and RMS = -10089.7042434029 0.0000205955 after 7927 LBFGS steps Proposed step size: 0.0000641498 New energy: -10089.7042433666 LBFGS step = 0.000064150 Function value and RMS = -10089.7042433666 0.0000242276 after 7928 LBFGS steps Proposed step size: 0.0000009174 New energy: -10089.7042433526 LBFGS step = 0.000000917 Function value and RMS = -10089.7042433526 0.0000152519 after 7929 LBFGS steps Proposed step size: 0.0000271226 New energy: -10089.7042433964 LBFGS step = 0.000027123 Function value and RMS = -10089.7042433964 0.0000123116 after 7930 LBFGS steps Proposed step size: 0.0000330151 New energy: -10089.7042434122 LBFGS step = 0.000033015 Function value and RMS = -10089.7042434122 0.0000139100 after 7931 LBFGS steps Proposed step size: 0.0000909487 New energy: -10089.7042433592 LBFGS step = 0.000090949 Function value and RMS = -10089.7042433592 0.0000226059 after 7932 LBFGS steps Proposed step size: 0.0001316806 New energy: -10089.7042433918 LBFGS step = 0.000131681 Function value and RMS = -10089.7042433918 0.0000297623 after 7933 LBFGS steps Proposed step size: 0.0000242108 New energy: -10089.7042433741 LBFGS step = 0.000024211 Function value and RMS = -10089.7042433741 0.0000112431 after 7934 LBFGS steps Proposed step size: 0.0000014889 New energy: -10089.7042433769 LBFGS step = 0.000001489 Function value and RMS = -10089.7042433769 0.0000113377 after 7935 LBFGS steps Proposed step size: 0.0000269735 New energy: -10089.7042434849 LBFGS step = 0.000026973 Function value and RMS = -10089.7042434849 0.0000147878 after 7936 LBFGS steps Proposed step size: 0.0000709267 New energy: -10089.7042433526 LBFGS step = 0.000070927 Function value and RMS = -10089.7042433526 0.0000386431 after 7937 LBFGS steps Proposed step size: 0.0000331772 New energy: -10089.7042433564 LBFGS step = 0.000033177 Function value and RMS = -10089.7042433564 0.0000136819 after 7938 LBFGS steps Proposed step size: 0.0000273618 New energy: -10089.7042433936 LBFGS step = 0.000027362 Function value and RMS = -10089.7042433936 0.0000103445 after 7939 LBFGS steps Proposed step size: 0.0000424698 New energy: -10089.7042434188 LBFGS step = 0.000042470 Function value and RMS = -10089.7042434188 0.0000133015 after 7940 LBFGS steps Proposed step size: 0.0000518219 New energy: -10089.7042433713 LBFGS step = 0.000051822 Function value and RMS = -10089.7042433713 0.0000166096 after 7941 LBFGS steps Proposed step size: 0.0001068010 New energy: -10089.7042433852 LBFGS step = 0.000106801 Function value and RMS = -10089.7042433852 0.0000404140 after 7942 LBFGS steps Proposed step size: 0.0000198463 New energy: -10089.7042434076 LBFGS step = 0.000019846 Function value and RMS = -10089.7042434076 0.0000119314 after 7943 LBFGS steps Proposed step size: 0.0000094379 New energy: -10089.7042433834 LBFGS step = 0.000009438 Function value and RMS = -10089.7042433834 0.0000107080 after 7944 LBFGS steps Proposed step size: 0.0000108980 New energy: -10089.7042433312 LBFGS step = 0.000010898 Function value and RMS = -10089.7042433312 0.0000143271 after 7945 LBFGS steps Proposed step size: 0.0000492220 New energy: -10089.7042434234 LBFGS step = 0.000049222 Function value and RMS = -10089.7042434234 0.0000198063 after 7946 LBFGS steps Proposed step size: 0.0001161871 New energy: -10089.7042434178 LBFGS step = 0.000116187 Function value and RMS = -10089.7042434178 0.0000334071 after 7947 LBFGS steps Proposed step size: 0.0000100832 New energy: -10089.7042434849 LBFGS step = 0.000010083 Function value and RMS = -10089.7042434849 0.0000116798 after 7948 LBFGS steps Proposed step size: 0.0000197551 New energy: -10089.7042433852 LBFGS step = 0.000019755 Function value and RMS = -10089.7042433852 0.0000111998 after 7949 LBFGS steps Proposed step size: 0.0000348012 New energy: -10089.7042433526 LBFGS step = 0.000034801 Function value and RMS = -10089.7042433526 0.0000141881 after 7950 LBFGS steps Proposed step size: 0.0000560719 New energy: -10089.7042434253 LBFGS step = 0.000056072 Function value and RMS = -10089.7042434253 0.0000201982 after 7951 LBFGS steps Proposed step size: 0.0000932532 New energy: -10089.7042434616 LBFGS step = 0.000093253 Function value and RMS = -10089.7042434616 0.0000249757 after 7952 LBFGS steps Proposed step size: 0.0000114227 New energy: -10089.7042433461 LBFGS step = 0.000011423 Function value and RMS = -10089.7042433461 0.0000109519 after 7953 LBFGS steps Proposed step size: 0.0000031120 New energy: -10089.7042433741 LBFGS step = 0.000003112 Function value and RMS = -10089.7042433741 0.0000123332 after 7954 LBFGS steps Proposed step size: 0.0000209344 New energy: -10089.7042434197 LBFGS step = 0.000020934 Function value and RMS = -10089.7042434197 0.0000151259 after 7955 LBFGS steps Proposed step size: 0.0000766137 New energy: -10089.7042434039 LBFGS step = 0.000076614 Function value and RMS = -10089.7042434039 0.0000333672 after 7956 LBFGS steps Proposed step size: 0.0000552686 New energy: -10089.7042434365 LBFGS step = 0.000055269 Function value and RMS = -10089.7042434365 0.0000137951 after 7957 LBFGS steps Proposed step size: 0.0000349321 New energy: -10089.7042434001 LBFGS step = 0.000034932 Function value and RMS = -10089.7042434001 0.0000106631 after 7958 LBFGS steps Proposed step size: 0.0000519300 New energy: -10089.7042433824 LBFGS step = 0.000051930 Function value and RMS = -10089.7042433824 0.0000142721 after 7959 LBFGS steps Proposed step size: 0.0000601025 New energy: -10089.7042433675 LBFGS step = 0.000060102 Function value and RMS = -10089.7042433675 0.0000206678 after 7960 LBFGS steps Proposed step size: 0.0000699474 New energy: -10089.7042434271 LBFGS step = 0.000069947 Function value and RMS = -10089.7042434271 0.0000161972 after 7961 LBFGS steps Proposed step size: 0.0000324187 New energy: -10089.7042434290 LBFGS step = 0.000032419 Function value and RMS = -10089.7042434290 0.0000135744 after 7962 LBFGS steps Proposed step size: 0.0000420440 New energy: -10089.7042434206 LBFGS step = 0.000042044 Function value and RMS = -10089.7042434206 0.0000214203 after 7963 LBFGS steps Proposed step size: 0.0000075234 New energy: -10089.7042433973 LBFGS step = 0.000007523 Function value and RMS = -10089.7042433973 0.0000160551 after 7964 LBFGS steps Proposed step size: 0.0000232892 New energy: -10089.7042433871 LBFGS step = 0.000023289 Function value and RMS = -10089.7042433871 0.0000144141 after 7965 LBFGS steps Proposed step size: 0.0000681629 New energy: -10089.7042433815 LBFGS step = 0.000068163 Function value and RMS = -10089.7042433815 0.0000163069 after 7966 LBFGS steps Proposed step size: 0.0000830888 New energy: -10089.7042433992 LBFGS step = 0.000083089 Function value and RMS = -10089.7042433992 0.0000247831 after 7967 LBFGS steps Proposed step size: 0.0000307355 New energy: -10089.7042433927 LBFGS step = 0.000030735 Function value and RMS = -10089.7042433927 0.0000149293 after 7968 LBFGS steps Proposed step size: 0.0000400912 New energy: -10089.7042434011 LBFGS step = 0.000040091 Function value and RMS = -10089.7042434011 0.0000135670 after 7969 LBFGS steps Proposed step size: 0.0000308444 New energy: -10089.7042433508 LBFGS step = 0.000030844 Function value and RMS = -10089.7042433508 0.0000150480 after 7970 LBFGS steps Proposed step size: 0.0000653306 New energy: -10089.7042434355 LBFGS step = 0.000065331 Function value and RMS = -10089.7042434355 0.0000274678 after 7971 LBFGS steps Proposed step size: 0.0000391729 New energy: -10089.7042434616 LBFGS step = 0.000039173 Function value and RMS = -10089.7042434616 0.0000139001 after 7972 LBFGS steps Proposed step size: 0.0000156522 New energy: -10089.7042434560 LBFGS step = 0.000015652 Function value and RMS = -10089.7042434560 0.0000118277 after 7973 LBFGS steps Proposed step size: 0.0000418251 New energy: -10089.7042434309 LBFGS step = 0.000041825 Function value and RMS = -10089.7042434309 0.0000158270 after 7974 LBFGS steps Proposed step size: 0.0000636746 New energy: -10089.7042434793 LBFGS step = 0.000063675 Function value and RMS = -10089.7042434793 0.0000288584 after 7975 LBFGS steps Proposed step size: 0.0000147246 New energy: -10089.7042433824 LBFGS step = 0.000014725 Function value and RMS = -10089.7042433824 0.0000140642 after 7976 LBFGS steps Proposed step size: 0.0000348212 New energy: -10089.7042434281 LBFGS step = 0.000034821 Function value and RMS = -10089.7042434281 0.0000114434 after 7977 LBFGS steps Proposed step size: 0.0000329709 New energy: -10089.7042434262 LBFGS step = 0.000032971 Function value and RMS = -10089.7042434262 0.0000137646 after 7978 LBFGS steps Proposed step size: 0.0000593673 New energy: -10089.7042434327 LBFGS step = 0.000059367 Function value and RMS = -10089.7042434327 0.0000159598 after 7979 LBFGS steps Proposed step size: 0.0001397847 New energy: -10089.7042434365 LBFGS step = 0.000139785 Function value and RMS = -10089.7042434365 0.0000657851 after 7980 LBFGS steps Proposed step size: 0.0000535350 New energy: -10089.7042434858 LBFGS step = 0.000053535 Function value and RMS = -10089.7042434858 0.0000116067 after 7981 LBFGS steps Proposed step size: 0.0000014440 New energy: -10089.7042434430 LBFGS step = 0.000001444 Function value and RMS = -10089.7042434430 0.0000095815 after 7982 LBFGS steps Proposed step size: 0.0000284617 New energy: -10089.7042434765 LBFGS step = 0.000028462 Function value and RMS = -10089.7042434765 0.0000128868 after 7983 LBFGS steps Proposed step size: 0.0000577579 New energy: -10089.7042434672 LBFGS step = 0.000057758 Function value and RMS = -10089.7042434672 0.0000185957 after 7984 LBFGS steps Proposed step size: 0.0001204900 New energy: -10089.7042433834 LBFGS step = 0.000120490 Function value and RMS = -10089.7042433834 0.0000246129 after 7985 LBFGS steps Proposed step size: 0.0000174657 New energy: -10089.7042434104 LBFGS step = 0.000017466 Function value and RMS = -10089.7042434104 0.0000113248 after 7986 LBFGS steps Proposed step size: 0.0000226404 New energy: -10089.7042434542 LBFGS step = 0.000022640 Function value and RMS = -10089.7042434542 0.0000128655 after 7987 LBFGS steps Proposed step size: 0.0000395110 New energy: -10089.7042434392 LBFGS step = 0.000039511 Function value and RMS = -10089.7042434392 0.0000156828 after 7988 LBFGS steps Proposed step size: 0.0000980563 New energy: -10089.7042433806 LBFGS step = 0.000098056 Function value and RMS = -10089.7042433806 0.0000404627 after 7989 LBFGS steps Proposed step size: 0.0000246100 New energy: -10089.7042434504 LBFGS step = 0.000024610 Function value and RMS = -10089.7042434504 0.0000135311 after 7990 LBFGS steps Proposed step size: 0.0000132658 New energy: -10089.7042434271 LBFGS step = 0.000013266 Function value and RMS = -10089.7042434271 0.0000104899 after 7991 LBFGS steps Proposed step size: 0.0000352095 New energy: -10089.7042434188 LBFGS step = 0.000035210 Function value and RMS = -10089.7042434188 0.0000134982 after 7992 LBFGS steps Proposed step size: 0.0000544607 New energy: -10089.7042434895 LBFGS step = 0.000054461 Function value and RMS = -10089.7042434895 0.0000158685 after 7993 LBFGS steps Proposed step size: 0.0001495418 New energy: -10089.7042434290 LBFGS step = 0.000149542 Function value and RMS = -10089.7042434290 0.0000481671 after 7994 LBFGS steps Proposed step size: 0.0000209675 New energy: -10089.7042433992 LBFGS step = 0.000020968 Function value and RMS = -10089.7042433992 0.0000127026 after 7995 LBFGS steps Proposed step size: 0.0000017549 New energy: -10089.7042434262 LBFGS step = 0.000001755 Function value and RMS = -10089.7042434262 0.0000105371 after 7996 LBFGS steps Proposed step size: 0.0000338777 New energy: -10089.7042434411 LBFGS step = 0.000033878 Function value and RMS = -10089.7042434411 0.0000147628 after 7997 LBFGS steps Proposed step size: 0.0000606881 New energy: -10089.7042434691 LBFGS step = 0.000060688 Function value and RMS = -10089.7042434691 0.0000174505 after 7998 LBFGS steps Proposed step size: 0.0001654917 New energy: -10089.7042433908 LBFGS step = 0.000165492 Function value and RMS = -10089.7042433908 0.0000483378 after 7999 LBFGS steps Proposed step size: 0.0000143818 New energy: -10089.7042434802 LBFGS step = 0.000014382 Function value and RMS = -10089.7042434802 0.0000127240 after 8000 LBFGS steps Proposed step size: 0.0000067447 New energy: -10089.7042434383 LBFGS step = 0.000006745 Function value and RMS = -10089.7042434383 0.0000106762 after 8001 LBFGS steps Proposed step size: 0.0000428126 New energy: -10089.7042434253 LBFGS step = 0.000042813 Function value and RMS = -10089.7042434253 0.0000152474 after 8002 LBFGS steps Proposed step size: 0.0000656873 New energy: -10089.7042434774 LBFGS step = 0.000065687 Function value and RMS = -10089.7042434774 0.0000228753 after 8003 LBFGS steps Proposed step size: 0.0000923901 New energy: -10089.7042434337 LBFGS step = 0.000092390 Function value and RMS = -10089.7042434337 0.0000155700 after 8004 LBFGS steps Proposed step size: 0.0000398335 New energy: -10089.7042434430 LBFGS step = 0.000039833 Function value and RMS = -10089.7042434430 0.0000116723 after 8005 LBFGS steps Proposed step size: 0.0000462220 New energy: -10089.7042433992 LBFGS step = 0.000046222 Function value and RMS = -10089.7042433992 0.0000171438 after 8006 LBFGS steps Proposed step size: 0.0000292344 New energy: -10089.7042434653 LBFGS step = 0.000029234 Function value and RMS = -10089.7042434653 0.0000171426 after 8007 LBFGS steps Proposed step size: 0.0000408459 New energy: -10089.7042434681 LBFGS step = 0.000040846 Function value and RMS = -10089.7042434681 0.0000146789 after 8008 LBFGS steps Proposed step size: 0.0000754276 New energy: -10089.7042434821 LBFGS step = 0.000075428 Function value and RMS = -10089.7042434821 0.0000223844 after 8009 LBFGS steps Proposed step size: 0.0000504826 New energy: -10089.7042434933 LBFGS step = 0.000050483 Function value and RMS = -10089.7042434933 0.0000155134 after 8010 LBFGS steps Proposed step size: 0.0000186431 New energy: -10089.7042434504 LBFGS step = 0.000018643 Function value and RMS = -10089.7042434504 0.0000136138 after 8011 LBFGS steps Proposed step size: 0.0000608362 New energy: -10089.7042433936 LBFGS step = 0.000060836 Function value and RMS = -10089.7042433936 0.0000199004 after 8012 LBFGS steps Proposed step size: 0.0000534174 New energy: -10089.7042434169 LBFGS step = 0.000053417 Function value and RMS = -10089.7042434169 0.0000229861 after 8013 LBFGS steps Proposed step size: 0.0000103960 New energy: -10089.7042434514 LBFGS step = 0.000010396 Function value and RMS = -10089.7042434514 0.0000153412 after 8014 LBFGS steps Proposed step size: 0.0000580141 New energy: -10089.7042434057 LBFGS step = 0.000058014 Function value and RMS = -10089.7042434057 0.0000125700 after 8015 LBFGS steps Proposed step size: 0.0000424602 New energy: -10089.7042434551 LBFGS step = 0.000042460 Function value and RMS = -10089.7042434551 0.0000139503 after 8016 LBFGS steps Proposed step size: 0.0001195895 New energy: -10089.7042433908 LBFGS step = 0.000119590 Function value and RMS = -10089.7042433908 0.0000369094 after 8017 LBFGS steps Proposed step size: 0.0000144025 New energy: -10089.7042434793 LBFGS step = 0.000014403 Function value and RMS = -10089.7042434793 0.0000126118 after 8018 LBFGS steps Proposed step size: 0.0000009665 New energy: -10089.7042434663 LBFGS step = 0.000000967 Function value and RMS = -10089.7042434663 0.0000113117 after 8019 LBFGS steps Proposed step size: 0.0000260121 New energy: -10089.7042434476 LBFGS step = 0.000026012 Function value and RMS = -10089.7042434476 0.0000146939 after 8020 LBFGS steps Proposed step size: 0.0000651617 New energy: -10089.7042434989 LBFGS step = 0.000065162 Function value and RMS = -10089.7042434989 0.0000310696 after 8021 LBFGS steps Proposed step size: 0.0000397685 New energy: -10089.7042434001 LBFGS step = 0.000039768 Function value and RMS = -10089.7042434001 0.0000156458 after 8022 LBFGS steps Proposed step size: 0.0000505443 New energy: -10089.7042434178 LBFGS step = 0.000050544 Function value and RMS = -10089.7042434178 0.0000117184 after 8023 LBFGS steps Proposed step size: 0.0000489418 New energy: -10089.7042434365 LBFGS step = 0.000048942 Function value and RMS = -10089.7042434365 0.0000148172 after 8024 LBFGS steps Proposed step size: 0.0000865862 New energy: -10089.7042434094 LBFGS step = 0.000086586 Function value and RMS = -10089.7042434094 0.0000282948 after 8025 LBFGS steps Proposed step size: 0.0000522142 New energy: -10089.7042434672 LBFGS step = 0.000052214 Function value and RMS = -10089.7042434672 0.0000151945 after 8026 LBFGS steps Proposed step size: 0.0000191660 New energy: -10089.7042434076 LBFGS step = 0.000019166 Function value and RMS = -10089.7042434076 0.0000114012 after 8027 LBFGS steps Proposed step size: 0.0000276036 New energy: -10089.7042435035 LBFGS step = 0.000027604 Function value and RMS = -10089.7042435035 0.0000156167 after 8028 LBFGS steps Proposed step size: 0.0000435936 New energy: -10089.7042434113 LBFGS step = 0.000043594 Function value and RMS = -10089.7042434113 0.0000217152 after 8029 LBFGS steps Proposed step size: 0.0000290559 New energy: -10089.7042433955 LBFGS step = 0.000029056 Function value and RMS = -10089.7042433955 0.0000145867 after 8030 LBFGS steps Proposed step size: 0.0000689149 New energy: -10089.7042434216 LBFGS step = 0.000068915 Function value and RMS = -10089.7042434216 0.0000138075 after 8031 LBFGS steps Proposed step size: 0.0000439553 New energy: -10089.7042434532 LBFGS step = 0.000043955 Function value and RMS = -10089.7042434532 0.0000178521 after 8032 LBFGS steps Proposed step size: 0.0000298127 New energy: -10089.7042434467 LBFGS step = 0.000029813 Function value and RMS = -10089.7042434467 0.0000148925 after 8033 LBFGS steps Proposed step size: 0.0000900008 New energy: -10089.7042433852 LBFGS step = 0.000090001 Function value and RMS = -10089.7042433852 0.0000283692 after 8034 LBFGS steps Proposed step size: 0.0000217746 New energy: -10089.7042434243 LBFGS step = 0.000021775 Function value and RMS = -10089.7042434243 0.0000153806 after 8035 LBFGS steps Proposed step size: 0.0000057132 New energy: -10089.7042434597 LBFGS step = 0.000005713 Function value and RMS = -10089.7042434597 0.0000116229 after 8036 LBFGS steps Proposed step size: 0.0000290707 New energy: -10089.7042434672 LBFGS step = 0.000029071 Function value and RMS = -10089.7042434672 0.0000139359 after 8037 LBFGS steps Proposed step size: 0.0000701918 New energy: -10089.7042434392 LBFGS step = 0.000070192 Function value and RMS = -10089.7042434392 0.0000290664 after 8038 LBFGS steps Proposed step size: 0.0000148967 New energy: -10089.7042433927 LBFGS step = 0.000014897 Function value and RMS = -10089.7042433927 0.0000130313 after 8039 LBFGS steps Proposed step size: 0.0000388797 New energy: -10089.7042434625 LBFGS step = 0.000038880 Function value and RMS = -10089.7042434625 0.0000097249 after 8040 LBFGS steps Proposed step size: 0.0000467991 New energy: -10089.7042434588 LBFGS step = 0.000046799 Function value and RMS = -10089.7042434588 0.0000128711 after 8041 LBFGS steps Proposed step size: 0.0000652254 New energy: -10089.7042434486 LBFGS step = 0.000065225 Function value and RMS = -10089.7042434486 0.0000149914 after 8042 LBFGS steps Proposed step size: 0.0001299819 New energy: -10089.7042434849 LBFGS step = 0.000129982 Function value and RMS = -10089.7042434849 0.0000581657 after 8043 LBFGS steps Proposed step size: 0.0000119099 New energy: -10089.7042434337 LBFGS step = 0.000011910 Function value and RMS = -10089.7042434337 0.0000150016 after 8044 LBFGS steps Proposed step size: 0.0000044529 New energy: -10089.7042434951 LBFGS step = 0.000004453 Function value and RMS = -10089.7042434951 0.0000091034 after 8045 LBFGS steps Proposed step size: 0.0000275057 New energy: -10089.7042434663 LBFGS step = 0.000027506 Function value and RMS = -10089.7042434663 0.0000119021 after 8046 LBFGS steps Proposed step size: 0.0000550330 New energy: -10089.7042435007 LBFGS step = 0.000055033 Function value and RMS = -10089.7042435007 0.0000130664 after 8047 LBFGS steps Proposed step size: 0.0001633381 New energy: -10089.7042435119 LBFGS step = 0.000163338 Function value and RMS = -10089.7042435119 0.0000608084 after 8048 LBFGS steps Proposed step size: 0.0000242349 New energy: -10089.7042434532 LBFGS step = 0.000024235 Function value and RMS = -10089.7042434532 0.0000105860 after 8049 LBFGS steps Proposed step size: 0.0000055896 New energy: -10089.7042434914 LBFGS step = 0.000005590 Function value and RMS = -10089.7042434914 0.0000088405 after 8050 LBFGS steps Proposed step size: 0.0000379254 New energy: -10089.7042434104 LBFGS step = 0.000037925 Function value and RMS = -10089.7042434104 0.0000117266 after 8051 LBFGS steps Proposed step size: 0.0000645192 New energy: -10089.7042434234 LBFGS step = 0.000064519 Function value and RMS = -10089.7042434234 0.0000277059 after 8052 LBFGS steps Proposed step size: 0.0000307312 New energy: -10089.7042434905 LBFGS step = 0.000030731 Function value and RMS = -10089.7042434905 0.0000130576 after 8053 LBFGS steps Proposed step size: 0.0000319261 New energy: -10089.7042434467 LBFGS step = 0.000031926 Function value and RMS = -10089.7042434467 0.0000102154 after 8054 LBFGS steps Proposed step size: 0.0000390839 New energy: -10089.7042434616 LBFGS step = 0.000039084 Function value and RMS = -10089.7042434616 0.0000127927 after 8055 LBFGS steps Proposed step size: 0.0000709754 New energy: -10089.7042434700 LBFGS step = 0.000070975 Function value and RMS = -10089.7042434700 0.0000275006 after 8056 LBFGS steps Proposed step size: 0.0000382753 New energy: -10089.7042433992 LBFGS step = 0.000038275 Function value and RMS = -10089.7042433992 0.0000126811 after 8057 LBFGS steps Proposed step size: 0.0000219893 New energy: -10089.7042434616 LBFGS step = 0.000021989 Function value and RMS = -10089.7042434616 0.0000104758 after 8058 LBFGS steps Proposed step size: 0.0000291536 New energy: -10089.7042434365 LBFGS step = 0.000029154 Function value and RMS = -10089.7042434365 0.0000128436 after 8059 LBFGS steps Proposed step size: 0.0000605977 New energy: -10089.7042435082 LBFGS step = 0.000060598 Function value and RMS = -10089.7042435082 0.0000277126 after 8060 LBFGS steps Proposed step size: 0.0000240140 New energy: -10089.7042434383 LBFGS step = 0.000024014 Function value and RMS = -10089.7042434383 0.0000128666 after 8061 LBFGS steps Proposed step size: 0.0000245854 New energy: -10089.7042434653 LBFGS step = 0.000024585 Function value and RMS = -10089.7042434653 0.0000106232 after 8062 LBFGS steps Proposed step size: 0.0000321750 New energy: -10089.7042434448 LBFGS step = 0.000032175 Function value and RMS = -10089.7042434448 0.0000128337 after 8063 LBFGS steps Proposed step size: 0.0000598619 New energy: -10089.7042434895 LBFGS step = 0.000059862 Function value and RMS = -10089.7042434895 0.0000271359 after 8064 LBFGS steps Proposed step size: 0.0000351260 New energy: -10089.7042434402 LBFGS step = 0.000035126 Function value and RMS = -10089.7042434402 0.0000127618 after 8065 LBFGS steps Proposed step size: 0.0000220234 New energy: -10089.7042434858 LBFGS step = 0.000022023 Function value and RMS = -10089.7042434858 0.0000104223 after 8066 LBFGS steps Proposed step size: 0.0000284776 New energy: -10089.7042435165 LBFGS step = 0.000028478 Function value and RMS = -10089.7042435165 0.0000127335 after 8067 LBFGS steps Proposed step size: 0.0000581050 New energy: -10089.7042434234 LBFGS step = 0.000058105 Function value and RMS = -10089.7042434234 0.0000270296 after 8068 LBFGS steps Proposed step size: 0.0000247985 New energy: -10089.7042434430 LBFGS step = 0.000024798 Function value and RMS = -10089.7042434430 0.0000129320 after 8069 LBFGS steps Proposed step size: 0.0000233739 New energy: -10089.7042434812 LBFGS step = 0.000023374 Function value and RMS = -10089.7042434812 0.0000103873 after 8070 LBFGS steps Proposed step size: 0.0000289511 New energy: -10089.7042433899 LBFGS step = 0.000028951 Function value and RMS = -10089.7042433899 0.0000120986 after 8071 LBFGS steps Proposed step size: 0.0000555518 New energy: -10089.7042434327 LBFGS step = 0.000055552 Function value and RMS = -10089.7042434327 0.0000263234 after 8072 LBFGS steps Proposed step size: 0.0000331080 New energy: -10089.7042435128 LBFGS step = 0.000033108 Function value and RMS = -10089.7042435128 0.0000129117 after 8073 LBFGS steps Proposed step size: 0.0000222181 New energy: -10089.7042434635 LBFGS step = 0.000022218 Function value and RMS = -10089.7042434635 0.0000103207 after 8074 LBFGS steps Proposed step size: 0.0000272292 New energy: -10089.7042434560 LBFGS step = 0.000027229 Function value and RMS = -10089.7042434560 0.0000125787 after 8075 LBFGS steps Proposed step size: 0.0000542239 New energy: -10089.7042434225 LBFGS step = 0.000054224 Function value and RMS = -10089.7042434225 0.0000288067 after 8076 LBFGS steps Proposed step size: 0.0000171067 New energy: -10089.7042434653 LBFGS step = 0.000017107 Function value and RMS = -10089.7042434653 0.0000136072 after 8077 LBFGS steps Proposed step size: 0.0000224972 New energy: -10089.7042435026 LBFGS step = 0.000022497 Function value and RMS = -10089.7042435026 0.0000107536 after 8078 LBFGS steps Proposed step size: 0.0000294787 New energy: -10089.7042434998 LBFGS step = 0.000029479 Function value and RMS = -10089.7042434998 0.0000123447 after 8079 LBFGS steps Proposed step size: 0.0000518401 New energy: -10089.7042435342 LBFGS step = 0.000051840 Function value and RMS = -10089.7042435342 0.0000168331 after 8080 LBFGS steps Proposed step size: 0.0001092163 New energy: -10089.7042435072 LBFGS step = 0.000109216 Function value and RMS = -10089.7042435072 0.0000298124 after 8081 LBFGS steps Proposed step size: 0.0000118006 New energy: -10089.7042435678 LBFGS step = 0.000011801 Function value and RMS = -10089.7042435678 0.0000105897 after 8082 LBFGS steps Proposed step size: 0.0000016446 New energy: -10089.7042435072 LBFGS step = 0.000001645 Function value and RMS = -10089.7042435072 0.0000107544 after 8083 LBFGS steps Proposed step size: 0.0000218894 New energy: -10089.7042434756 LBFGS step = 0.000021889 Function value and RMS = -10089.7042434756 0.0000133778 after 8084 LBFGS steps Proposed step size: 0.0000662271 New energy: -10089.7042434448 LBFGS step = 0.000066227 Function value and RMS = -10089.7042434448 0.0000343502 after 8085 LBFGS steps Proposed step size: 0.0000328220 New energy: -10089.7042435016 LBFGS step = 0.000032822 Function value and RMS = -10089.7042435016 0.0000128817 after 8086 LBFGS steps Proposed step size: 0.0000261957 New energy: -10089.7042435426 LBFGS step = 0.000026196 Function value and RMS = -10089.7042435426 0.0000097110 after 8087 LBFGS steps Proposed step size: 0.0000382048 New energy: -10089.7042434793 LBFGS step = 0.000038205 Function value and RMS = -10089.7042434793 0.0000119133 after 8088 LBFGS steps Proposed step size: 0.0000495262 New energy: -10089.7042434309 LBFGS step = 0.000049526 Function value and RMS = -10089.7042434309 0.0000160236 after 8089 LBFGS steps Proposed step size: 0.0000895805 New energy: -10089.7042435026 LBFGS step = 0.000089581 Function value and RMS = -10089.7042435026 0.0000246588 after 8090 LBFGS steps Proposed step size: 0.0000013199 New energy: -10089.7042434858 LBFGS step = 0.000001320 Function value and RMS = -10089.7042434858 0.0000113880 after 8091 LBFGS steps Proposed step size: 0.0000049674 New energy: -10089.7042434840 LBFGS step = 0.000004967 Function value and RMS = -10089.7042434840 0.0000118525 after 8092 LBFGS steps Proposed step size: 0.0000162851 New energy: -10089.7042434672 LBFGS step = 0.000016285 Function value and RMS = -10089.7042434672 0.0000142406 after 8093 LBFGS steps Proposed step size: 0.0000682115 New energy: -10089.7042435054 LBFGS step = 0.000068212 Function value and RMS = -10089.7042435054 0.0000323989 after 8094 LBFGS steps Proposed step size: 0.0000257060 New energy: -10089.7042434970 LBFGS step = 0.000025706 Function value and RMS = -10089.7042434970 0.0000122353 after 8095 LBFGS steps Proposed step size: 0.0000298371 New energy: -10089.7042434495 LBFGS step = 0.000029837 Function value and RMS = -10089.7042434495 0.0000100366 after 8096 LBFGS steps Proposed step size: 0.0000407478 New energy: -10089.7042434597 LBFGS step = 0.000040748 Function value and RMS = -10089.7042434597 0.0000125955 after 8097 LBFGS steps Proposed step size: 0.0000513411 New energy: -10089.7042435054 LBFGS step = 0.000051341 Function value and RMS = -10089.7042435054 0.0000165615 after 8098 LBFGS steps Proposed step size: 0.0000906627 New energy: -10089.7042434663 LBFGS step = 0.000090663 Function value and RMS = -10089.7042434663 0.0000258650 after 8099 LBFGS steps Proposed step size: 0.0000145755 New energy: -10089.7042434914 LBFGS step = 0.000014575 Function value and RMS = -10089.7042434914 0.0000106420 after 8100 LBFGS steps Proposed step size: 0.0000119600 New energy: -10089.7042434746 LBFGS step = 0.000011960 Function value and RMS = -10089.7042434746 0.0000115712 after 8101 LBFGS steps Proposed step size: 0.0000125443 New energy: -10089.7042435007 LBFGS step = 0.000012544 Function value and RMS = -10089.7042435007 0.0000144964 after 8102 LBFGS steps Proposed step size: 0.0000606668 New energy: -10089.7042434784 LBFGS step = 0.000060667 Function value and RMS = -10089.7042434784 0.0000286577 after 8103 LBFGS steps Proposed step size: 0.0000597572 New energy: -10089.7042434867 LBFGS step = 0.000059757 Function value and RMS = -10089.7042434867 0.0000132636 after 8104 LBFGS steps Proposed step size: 0.0000446362 New energy: -10089.7042434998 LBFGS step = 0.000044636 Function value and RMS = -10089.7042434998 0.0000104072 after 8105 LBFGS steps Proposed step size: 0.0000587878 New energy: -10089.7042434644 LBFGS step = 0.000058788 Function value and RMS = -10089.7042434644 0.0000139637 after 8106 LBFGS steps Proposed step size: 0.0000554954 New energy: -10089.7042434430 LBFGS step = 0.000055495 Function value and RMS = -10089.7042434430 0.0000228210 after 8107 LBFGS steps Proposed step size: 0.0000173689 New energy: -10089.7042434942 LBFGS step = 0.000017369 Function value and RMS = -10089.7042434942 0.0000137379 after 8108 LBFGS steps Proposed step size: 0.0000083264 New energy: -10089.7042434569 LBFGS step = 0.000008326 Function value and RMS = -10089.7042434569 0.0000107074 after 8109 LBFGS steps Proposed step size: 0.0000116800 New energy: -10089.7042435305 LBFGS step = 0.000011680 Function value and RMS = -10089.7042435305 0.0000137215 after 8110 LBFGS steps Proposed step size: 0.0000413644 New energy: -10089.7042435165 LBFGS step = 0.000041364 Function value and RMS = -10089.7042435165 0.0000172335 after 8111 LBFGS steps Proposed step size: 0.0000460344 New energy: -10089.7042434914 LBFGS step = 0.000046034 Function value and RMS = -10089.7042434914 0.0000135173 after 8112 LBFGS steps Proposed step size: 0.0000608213 New energy: -10089.7042434402 LBFGS step = 0.000060821 Function value and RMS = -10089.7042434402 0.0000133126 after 8113 LBFGS steps Proposed step size: 0.0000565575 New energy: -10089.7042435268 LBFGS step = 0.000056557 Function value and RMS = -10089.7042435268 0.0000175179 after 8114 LBFGS steps Proposed step size: 0.0000291342 New energy: -10089.7042435026 LBFGS step = 0.000029134 Function value and RMS = -10089.7042435026 0.0000139371 after 8115 LBFGS steps Proposed step size: 0.0000357423 New energy: -10089.7042435203 LBFGS step = 0.000035742 Function value and RMS = -10089.7042435203 0.0000130634 after 8116 LBFGS steps Proposed step size: 0.0000228560 New energy: -10089.7042434877 LBFGS step = 0.000022856 Function value and RMS = -10089.7042434877 0.0000173608 after 8117 LBFGS steps Proposed step size: 0.0000112188 New energy: -10089.7042434951 LBFGS step = 0.000011219 Function value and RMS = -10089.7042434951 0.0000121940 after 8118 LBFGS steps Proposed step size: 0.0000357298 New energy: -10089.7042435706 LBFGS step = 0.000035730 Function value and RMS = -10089.7042435706 0.0000125157 after 8119 LBFGS steps Proposed step size: 0.0000392165 New energy: -10089.7042434951 LBFGS step = 0.000039217 Function value and RMS = -10089.7042434951 0.0000160722 after 8120 LBFGS steps Proposed step size: 0.0000525035 New energy: -10089.7042434588 LBFGS step = 0.000052503 Function value and RMS = -10089.7042434588 0.0000123855 after 8121 LBFGS steps Proposed step size: 0.0000509530 New energy: -10089.7042435613 LBFGS step = 0.000050953 Function value and RMS = -10089.7042435613 0.0000150306 after 8122 LBFGS steps Proposed step size: 0.0000356621 New energy: -10089.7042435352 LBFGS step = 0.000035662 Function value and RMS = -10089.7042435352 0.0000133239 after 8123 LBFGS steps Proposed step size: 0.0000109680 New energy: -10089.7042435184 LBFGS step = 0.000010968 Function value and RMS = -10089.7042435184 0.0000121447 after 8124 LBFGS steps Proposed step size: 0.0000285811 New energy: -10089.7042435100 LBFGS step = 0.000028581 Function value and RMS = -10089.7042435100 0.0000186541 after 8125 LBFGS steps Proposed step size: 0.0000197075 New energy: -10089.7042435054 LBFGS step = 0.000019707 Function value and RMS = -10089.7042435054 0.0000113573 after 8126 LBFGS steps Proposed step size: 0.0000278003 New energy: -10089.7042434597 LBFGS step = 0.000027800 Function value and RMS = -10089.7042434597 0.0000118926 after 8127 LBFGS steps Proposed step size: 0.0000587446 New energy: -10089.7042435370 LBFGS step = 0.000058745 Function value and RMS = -10089.7042435370 0.0000145168 after 8128 LBFGS steps Proposed step size: 0.0000821004 New energy: -10089.7042434998 LBFGS step = 0.000082100 Function value and RMS = -10089.7042434998 0.0000335952 after 8129 LBFGS steps Proposed step size: 0.0000077531 New energy: -10089.7042435594 LBFGS step = 0.000007753 Function value and RMS = -10089.7042435594 0.0000113906 after 8130 LBFGS steps Proposed step size: 0.0000033395 New energy: -10089.7042434439 LBFGS step = 0.000003340 Function value and RMS = -10089.7042434439 0.0000087347 after 8131 LBFGS steps Proposed step size: 0.0000187184 New energy: -10089.7042436171 LBFGS step = 0.000018718 Function value and RMS = -10089.7042436171 0.0000117822 after 8132 LBFGS steps Proposed step size: 0.0000365986 New energy: -10089.7042434821 LBFGS step = 0.000036599 Function value and RMS = -10089.7042434821 0.0000134443 after 8133 LBFGS steps Proposed step size: 0.0001031248 New energy: -10089.7042435557 LBFGS step = 0.000103125 Function value and RMS = -10089.7042435557 0.0000457756 after 8134 LBFGS steps Proposed step size: 0.0000053640 New energy: -10089.7042434961 LBFGS step = 0.000005364 Function value and RMS = -10089.7042434961 0.0000102031 after 8135 LBFGS steps Proposed step size: 0.0000047974 New energy: -10089.7042435128 LBFGS step = 0.000004797 Function value and RMS = -10089.7042435128 0.0000084715 after 8136 LBFGS steps Proposed step size: 0.0000304312 New energy: -10089.7042435398 LBFGS step = 0.000030431 Function value and RMS = -10089.7042435398 0.0000109020 after 8137 LBFGS steps Proposed step size: 0.0000475123 New energy: -10089.7042434867 LBFGS step = 0.000047512 Function value and RMS = -10089.7042434867 0.0000205561 after 8138 LBFGS steps Proposed step size: 0.0000419385 New energy: -10089.7042435547 LBFGS step = 0.000041939 Function value and RMS = -10089.7042435547 0.0000114497 after 8139 LBFGS steps Proposed step size: 0.0000263205 New energy: -10089.7042435901 LBFGS step = 0.000026320 Function value and RMS = -10089.7042435901 0.0000095127 after 8140 LBFGS steps Proposed step size: 0.0000360813 New energy: -10089.7042435296 LBFGS step = 0.000036081 Function value and RMS = -10089.7042435296 0.0000159322 after 8141 LBFGS steps Proposed step size: 0.0000366389 New energy: -10089.7042435165 LBFGS step = 0.000036639 Function value and RMS = -10089.7042435165 0.0000168295 after 8142 LBFGS steps Proposed step size: 0.0000116244 New energy: -10089.7042435147 LBFGS step = 0.000011624 Function value and RMS = -10089.7042435147 0.0000111296 after 8143 LBFGS steps Proposed step size: 0.0000331123 New energy: -10089.7042435287 LBFGS step = 0.000033112 Function value and RMS = -10089.7042435287 0.0000116220 after 8144 LBFGS steps Proposed step size: 0.0000272221 New energy: -10089.7042434998 LBFGS step = 0.000027222 Function value and RMS = -10089.7042434998 0.0000161338 after 8145 LBFGS steps Proposed step size: 0.0000251888 New energy: -10089.7042435119 LBFGS step = 0.000025189 Function value and RMS = -10089.7042435119 0.0000139144 after 8146 LBFGS steps Proposed step size: 0.0000843600 New energy: -10089.7042435231 LBFGS step = 0.000084360 Function value and RMS = -10089.7042435231 0.0000292835 after 8147 LBFGS steps Proposed step size: 0.0000296539 New energy: -10089.7042435380 LBFGS step = 0.000029654 Function value and RMS = -10089.7042435380 0.0000125289 after 8148 LBFGS steps Proposed step size: 0.0000114337 New energy: -10089.7042435911 LBFGS step = 0.000011434 Function value and RMS = -10089.7042435911 0.0000092083 after 8149 LBFGS steps Proposed step size: 0.0000050529 New energy: -10089.7042435631 LBFGS step = 0.000005053 Function value and RMS = -10089.7042435631 0.0000099818 after 8150 LBFGS steps Proposed step size: 0.0000508148 New energy: -10089.7042435221 LBFGS step = 0.000050815 Function value and RMS = -10089.7042435221 0.0000272329 after 8151 LBFGS steps Proposed step size: 0.0000135654 New energy: -10089.7042435389 LBFGS step = 0.000013565 Function value and RMS = -10089.7042435389 0.0000109173 after 8152 LBFGS steps Proposed step size: 0.0000295295 New energy: -10089.7042435659 LBFGS step = 0.000029529 Function value and RMS = -10089.7042435659 0.0000084470 after 8153 LBFGS steps Proposed step size: 0.0000387244 New energy: -10089.7042435491 LBFGS step = 0.000038724 Function value and RMS = -10089.7042435491 0.0000106926 after 8154 LBFGS steps Proposed step size: 0.0000431450 New energy: -10089.7042435221 LBFGS step = 0.000043145 Function value and RMS = -10089.7042435221 0.0000123044 after 8155 LBFGS steps Proposed step size: 0.0000945183 New energy: -10089.7042434905 LBFGS step = 0.000094518 Function value and RMS = -10089.7042434905 0.0000534850 after 8156 LBFGS steps Proposed step size: 0.0000338111 New energy: -10089.7042435417 LBFGS step = 0.000033811 Function value and RMS = -10089.7042435417 0.0000105223 after 8157 LBFGS steps Proposed step size: 0.0000085054 New energy: -10089.7042435398 LBFGS step = 0.000008505 Function value and RMS = -10089.7042435398 0.0000079051 after 8158 LBFGS steps Proposed step size: 0.0000055110 New energy: -10089.7042435175 LBFGS step = 0.000005511 Function value and RMS = -10089.7042435175 0.0000103921 after 8159 LBFGS steps Proposed step size: 0.0000336820 New energy: -10089.7042435082 LBFGS step = 0.000033682 Function value and RMS = -10089.7042435082 0.0000124205 after 8160 LBFGS steps Proposed step size: 0.0001057884 New energy: -10089.7042435417 LBFGS step = 0.000105788 Function value and RMS = -10089.7042435417 0.0000434407 after 8161 LBFGS steps Proposed step size: 0.0000066766 New energy: -10089.7042435436 LBFGS step = 0.000006677 Function value and RMS = -10089.7042435436 0.0000092873 after 8162 LBFGS steps Proposed step size: 0.0000090309 New energy: -10089.7042434672 LBFGS step = 0.000009031 Function value and RMS = -10089.7042434672 0.0000079336 after 8163 LBFGS steps Proposed step size: 0.0000327795 New energy: -10089.7042434914 LBFGS step = 0.000032779 Function value and RMS = -10089.7042434914 0.0000108092 after 8164 LBFGS steps Proposed step size: 0.0000439732 New energy: -10089.7042435221 LBFGS step = 0.000043973 Function value and RMS = -10089.7042435221 0.0000221746 after 8165 LBFGS steps Proposed step size: 0.0000247664 New energy: -10089.7042435016 LBFGS step = 0.000024766 Function value and RMS = -10089.7042435016 0.0000112854 after 8166 LBFGS steps Proposed step size: 0.0000129063 New energy: -10089.7042435054 LBFGS step = 0.000012906 Function value and RMS = -10089.7042435054 0.0000090572 after 8167 LBFGS steps Proposed step size: 0.0000184733 New energy: -10089.7042435836 LBFGS step = 0.000018473 Function value and RMS = -10089.7042435836 0.0000117549 after 8168 LBFGS steps Proposed step size: 0.0000410820 New energy: -10089.7042435249 LBFGS step = 0.000041082 Function value and RMS = -10089.7042435249 0.0000200962 after 8169 LBFGS steps Proposed step size: 0.0000397132 New energy: -10089.7042434709 LBFGS step = 0.000039713 Function value and RMS = -10089.7042434709 0.0000131026 after 8170 LBFGS steps Proposed step size: 0.0000308293 New energy: -10089.7042435054 LBFGS step = 0.000030829 Function value and RMS = -10089.7042435054 0.0000100067 after 8171 LBFGS steps Proposed step size: 0.0000405576 New energy: -10089.7042435529 LBFGS step = 0.000040558 Function value and RMS = -10089.7042435529 0.0000149916 after 8172 LBFGS steps Proposed step size: 0.0000310330 New energy: -10089.7042434821 LBFGS step = 0.000031033 Function value and RMS = -10089.7042434821 0.0000151859 after 8173 LBFGS steps Proposed step size: 0.0000177561 New energy: -10089.7042435501 LBFGS step = 0.000017756 Function value and RMS = -10089.7042435501 0.0000122734 after 8174 LBFGS steps Proposed step size: 0.0000448122 New energy: -10089.7042435072 LBFGS step = 0.000044812 Function value and RMS = -10089.7042435072 0.0000206339 after 8175 LBFGS steps Proposed step size: 0.0000186080 New energy: -10089.7042435221 LBFGS step = 0.000018608 Function value and RMS = -10089.7042435221 0.0000140230 after 8176 LBFGS steps Proposed step size: 0.0000053414 New energy: -10089.7042435016 LBFGS step = 0.000005341 Function value and RMS = -10089.7042435016 0.0000119644 after 8177 LBFGS steps Proposed step size: 0.0000574233 New energy: -10089.7042435389 LBFGS step = 0.000057423 Function value and RMS = -10089.7042435389 0.0000165399 after 8178 LBFGS steps Proposed step size: 0.0000516882 New energy: -10089.7042435221 LBFGS step = 0.000051688 Function value and RMS = -10089.7042435221 0.0000267497 after 8179 LBFGS steps Proposed step size: 0.0000068060 New energy: -10089.7042435464 LBFGS step = 0.000006806 Function value and RMS = -10089.7042435464 0.0000106337 after 8180 LBFGS steps Proposed step size: 0.0000097776 New energy: -10089.7042435566 LBFGS step = 0.000009778 Function value and RMS = -10089.7042435566 0.0000075397 after 8181 LBFGS steps Proposed step size: 0.0000321146 New energy: -10089.7042435464 LBFGS step = 0.000032115 Function value and RMS = -10089.7042435464 0.0000112279 after 8182 LBFGS steps Proposed step size: 0.0000324904 New energy: -10089.7042435603 LBFGS step = 0.000032490 Function value and RMS = -10089.7042435603 0.0000119274 after 8183 LBFGS steps Proposed step size: 0.0000969398 New energy: -10089.7042435445 LBFGS step = 0.000096940 Function value and RMS = -10089.7042435445 0.0000539940 after 8184 LBFGS steps Proposed step size: 0.0000238050 New energy: -10089.7042435231 LBFGS step = 0.000023805 Function value and RMS = -10089.7042435231 0.0000107569 after 8185 LBFGS steps Proposed step size: 0.0000015194 New energy: -10089.7042435417 LBFGS step = 0.000001519 Function value and RMS = -10089.7042435417 0.0000074273 after 8186 LBFGS steps Proposed step size: 0.0000167396 New energy: -10089.7042435110 LBFGS step = 0.000016740 Function value and RMS = -10089.7042435110 0.0000100277 after 8187 LBFGS steps Proposed step size: 0.0000247994 New energy: -10089.7042435324 LBFGS step = 0.000024799 Function value and RMS = -10089.7042435324 0.0000109089 after 8188 LBFGS steps Proposed step size: 0.0000940567 New energy: -10089.7042435212 LBFGS step = 0.000094057 Function value and RMS = -10089.7042435212 0.0000479290 after 8189 LBFGS steps Proposed step size: 0.0000179810 New energy: -10089.7042435333 LBFGS step = 0.000017981 Function value and RMS = -10089.7042435333 0.0000085352 after 8190 LBFGS steps Proposed step size: 0.0000016481 New energy: -10089.7042435203 LBFGS step = 0.000001648 Function value and RMS = -10089.7042435203 0.0000073356 after 8191 LBFGS steps Proposed step size: 0.0000242557 New energy: -10089.7042435883 LBFGS step = 0.000024256 Function value and RMS = -10089.7042435883 0.0000097442 after 8192 LBFGS steps Proposed step size: 0.0000364699 New energy: -10089.7042434774 LBFGS step = 0.000036470 Function value and RMS = -10089.7042434774 0.0000273675 after 8193 LBFGS steps Proposed step size: 0.0000164455 New energy: -10089.7042436413 LBFGS step = 0.000016446 Function value and RMS = -10089.7042436413 0.0000107372 after 8194 LBFGS steps Proposed step size: 0.0000158373 New energy: -10089.7042435259 LBFGS step = 0.000015837 Function value and RMS = -10089.7042435259 0.0000079048 after 8195 LBFGS steps Proposed step size: 0.0000227038 New energy: -10089.7042435138 LBFGS step = 0.000022704 Function value and RMS = -10089.7042435138 0.0000094353 after 8196 LBFGS steps Proposed step size: 0.0000367394 New energy: -10089.7042435147 LBFGS step = 0.000036739 Function value and RMS = -10089.7042435147 0.0000115120 after 8197 LBFGS steps Proposed step size: 0.0000744040 New energy: -10089.7042435734 LBFGS step = 0.000074404 Function value and RMS = -10089.7042435734 0.0000408648 after 8198 LBFGS steps Proposed step size: 0.0000162882 New energy: -10089.7042435184 LBFGS step = 0.000016288 Function value and RMS = -10089.7042435184 0.0000085421 after 8199 LBFGS steps Proposed step size: 0.0000028184 New energy: -10089.7042435855 LBFGS step = 0.000002818 Function value and RMS = -10089.7042435855 0.0000071338 after 8200 LBFGS steps Proposed step size: 0.0000108446 New energy: -10089.7042435650 LBFGS step = 0.000010845 Function value and RMS = -10089.7042435650 0.0000092062 after 8201 LBFGS steps Proposed step size: 0.0000282322 New energy: -10089.7042434858 LBFGS step = 0.000028232 Function value and RMS = -10089.7042434858 0.0000154611 after 8202 LBFGS steps Proposed step size: 0.0000514499 New energy: -10089.7042436022 LBFGS step = 0.000051450 Function value and RMS = -10089.7042436022 0.0000127051 after 8203 LBFGS steps Proposed step size: 0.0000205705 New energy: -10089.7042435305 LBFGS step = 0.000020571 Function value and RMS = -10089.7042435305 0.0000084178 after 8204 LBFGS steps Proposed step size: 0.0000342270 New energy: -10089.7042435529 LBFGS step = 0.000034227 Function value and RMS = -10089.7042435529 0.0000110914 after 8205 LBFGS steps Proposed step size: 0.0000227680 New energy: -10089.7042435631 LBFGS step = 0.000022768 Function value and RMS = -10089.7042435631 0.0000142315 after 8206 LBFGS steps Proposed step size: 0.0000193900 New energy: -10089.7042435389 LBFGS step = 0.000019390 Function value and RMS = -10089.7042435389 0.0000113500 after 8207 LBFGS steps Proposed step size: 0.0000490042 New energy: -10089.7042435417 LBFGS step = 0.000049004 Function value and RMS = -10089.7042435417 0.0000224501 after 8208 LBFGS steps Proposed step size: 0.0000106070 New energy: -10089.7042435408 LBFGS step = 0.000010607 Function value and RMS = -10089.7042435408 0.0000105467 after 8209 LBFGS steps Proposed step size: 0.0000018586 New energy: -10089.7042434420 LBFGS step = 0.000001859 Function value and RMS = -10089.7042434420 0.0000092526 after 8210 LBFGS steps Proposed step size: 0.0000375147 New energy: -10089.7042434569 LBFGS step = 0.000037515 Function value and RMS = -10089.7042434569 0.0000138042 after 8211 LBFGS steps Proposed step size: 0.0000498435 New energy: -10089.7042435165 LBFGS step = 0.000049843 Function value and RMS = -10089.7042435165 0.0000254707 after 8212 LBFGS steps Proposed step size: 0.0000042005 New energy: -10089.7042435342 LBFGS step = 0.000004201 Function value and RMS = -10089.7042435342 0.0000096479 after 8213 LBFGS steps Proposed step size: 0.0000098648 New energy: -10089.7042435138 LBFGS step = 0.000009865 Function value and RMS = -10089.7042435138 0.0000071058 after 8214 LBFGS steps Proposed step size: 0.0000282405 New energy: -10089.7042435072 LBFGS step = 0.000028240 Function value and RMS = -10089.7042435072 0.0000105002 after 8215 LBFGS steps Proposed step size: 0.0000304654 New energy: -10089.7042434812 LBFGS step = 0.000030465 Function value and RMS = -10089.7042434812 0.0000114051 after 8216 LBFGS steps Proposed step size: 0.0000858672 New energy: -10089.7042434830 LBFGS step = 0.000085867 Function value and RMS = -10089.7042434830 0.0000464800 after 8217 LBFGS steps Proposed step size: 0.0000163197 New energy: -10089.7042435342 LBFGS step = 0.000016320 Function value and RMS = -10089.7042435342 0.0000102232 after 8218 LBFGS steps Proposed step size: 0.0000016231 New energy: -10089.7042435696 LBFGS step = 0.000001623 Function value and RMS = -10089.7042435696 0.0000068881 after 8219 LBFGS steps Proposed step size: 0.0000162533 New energy: -10089.7042435491 LBFGS step = 0.000016253 Function value and RMS = -10089.7042435491 0.0000094054 after 8220 LBFGS steps Proposed step size: 0.0000269350 New energy: -10089.7042435370 LBFGS step = 0.000026935 Function value and RMS = -10089.7042435370 0.0000108868 after 8221 LBFGS steps Proposed step size: 0.0000957961 New energy: -10089.7042435724 LBFGS step = 0.000095796 Function value and RMS = -10089.7042435724 0.0000432292 after 8222 LBFGS steps Proposed step size: 0.0000160279 New energy: -10089.7042435138 LBFGS step = 0.000016028 Function value and RMS = -10089.7042435138 0.0000087040 after 8223 LBFGS steps Proposed step size: 0.0000028964 New energy: -10089.7042435706 LBFGS step = 0.000002896 Function value and RMS = -10089.7042435706 0.0000073446 after 8224 LBFGS steps Proposed step size: 0.0000248796 New energy: -10089.7042434970 LBFGS step = 0.000024880 Function value and RMS = -10089.7042434970 0.0000097733 after 8225 LBFGS steps Proposed step size: 0.0000406559 New energy: -10089.7042435361 LBFGS step = 0.000040656 Function value and RMS = -10089.7042435361 0.0000231109 after 8226 LBFGS steps Proposed step size: 0.0000252388 New energy: -10089.7042436115 LBFGS step = 0.000025239 Function value and RMS = -10089.7042436115 0.0000107959 after 8227 LBFGS steps Proposed step size: 0.0000234552 New energy: -10089.7042435231 LBFGS step = 0.000023455 Function value and RMS = -10089.7042435231 0.0000080752 after 8228 LBFGS steps Proposed step size: 0.0000233081 New energy: -10089.7042435948 LBFGS step = 0.000023308 Function value and RMS = -10089.7042435948 0.0000094634 after 8229 LBFGS steps Proposed step size: 0.0000415900 New energy: -10089.7042435640 LBFGS step = 0.000041590 Function value and RMS = -10089.7042435640 0.0000155543 after 8230 LBFGS steps Proposed step size: 0.0000464522 New energy: -10089.7042435892 LBFGS step = 0.000046452 Function value and RMS = -10089.7042435892 0.0000132146 after 8231 LBFGS steps Proposed step size: 0.0000022227 New energy: -10089.7042435622 LBFGS step = 0.000002223 Function value and RMS = -10089.7042435622 0.0000080538 after 8232 LBFGS steps Proposed step size: 0.0000084853 New energy: -10089.7042435585 LBFGS step = 0.000008485 Function value and RMS = -10089.7042435585 0.0000096651 after 8233 LBFGS steps Proposed step size: 0.0000186480 New energy: -10089.7042435808 LBFGS step = 0.000018648 Function value and RMS = -10089.7042435808 0.0000133986 after 8234 LBFGS steps Proposed step size: 0.0000315435 New energy: -10089.7042434951 LBFGS step = 0.000031544 Function value and RMS = -10089.7042434951 0.0000102644 after 8235 LBFGS steps Proposed step size: 0.0000561990 New energy: -10089.7042434551 LBFGS step = 0.000056199 Function value and RMS = -10089.7042434551 0.0000185259 after 8236 LBFGS steps Proposed step size: 0.0000274998 New energy: -10089.7042435482 LBFGS step = 0.000027500 Function value and RMS = -10089.7042435482 0.0000096549 after 8237 LBFGS steps Proposed step size: 0.0000025281 New energy: -10089.7042435827 LBFGS step = 0.000002528 Function value and RMS = -10089.7042435827 0.0000088441 after 8238 LBFGS steps Proposed step size: 0.0000221638 New energy: -10089.7042435501 LBFGS step = 0.000022164 Function value and RMS = -10089.7042435501 0.0000158295 after 8239 LBFGS steps Proposed step size: 0.0000301321 New energy: -10089.7042435976 LBFGS step = 0.000030132 Function value and RMS = -10089.7042435976 0.0000154495 after 8240 LBFGS steps Proposed step size: 0.0000030289 New energy: -10089.7042435678 LBFGS step = 0.000003029 Function value and RMS = -10089.7042435678 0.0000080991 after 8241 LBFGS steps Proposed step size: 0.0000173839 New energy: -10089.7042435352 LBFGS step = 0.000017384 Function value and RMS = -10089.7042435352 0.0000072525 after 8242 LBFGS steps Proposed step size: 0.0000240213 New energy: -10089.7042436237 LBFGS step = 0.000024021 Function value and RMS = -10089.7042436237 0.0000094007 after 8243 LBFGS steps Proposed step size: 0.0000470822 New energy: -10089.7042435464 LBFGS step = 0.000047082 Function value and RMS = -10089.7042435464 0.0000232734 after 8244 LBFGS steps Proposed step size: 0.0000193811 New energy: -10089.7042435100 LBFGS step = 0.000019381 Function value and RMS = -10089.7042435100 0.0000090199 after 8245 LBFGS steps Proposed step size: 0.0000051630 New energy: -10089.7042435566 LBFGS step = 0.000005163 Function value and RMS = -10089.7042435566 0.0000073888 after 8246 LBFGS steps Proposed step size: 0.0000132233 New energy: -10089.7042435091 LBFGS step = 0.000013223 Function value and RMS = -10089.7042435091 0.0000094687 after 8247 LBFGS steps Proposed step size: 0.0000293248 New energy: -10089.7042435566 LBFGS step = 0.000029325 Function value and RMS = -10089.7042435566 0.0000173147 after 8248 LBFGS steps Proposed step size: 0.0000292252 New energy: -10089.7042435538 LBFGS step = 0.000029225 Function value and RMS = -10089.7042435538 0.0000102502 after 8249 LBFGS steps Proposed step size: 0.0000226425 New energy: -10089.7042435091 LBFGS step = 0.000022643 Function value and RMS = -10089.7042435091 0.0000080013 after 8250 LBFGS steps Proposed step size: 0.0000328660 New energy: -10089.7042435966 LBFGS step = 0.000032866 Function value and RMS = -10089.7042435966 0.0000140860 after 8251 LBFGS steps Proposed step size: 0.0000263168 New energy: -10089.7042435585 LBFGS step = 0.000026317 Function value and RMS = -10089.7042435585 0.0000126821 after 8252 LBFGS steps Proposed step size: 0.0000099148 New energy: -10089.7042435901 LBFGS step = 0.000009915 Function value and RMS = -10089.7042435901 0.0000096268 after 8253 LBFGS steps Proposed step size: 0.0000337966 New energy: -10089.7042434951 LBFGS step = 0.000033797 Function value and RMS = -10089.7042434951 0.0000137571 after 8254 LBFGS steps Proposed step size: 0.0000198389 New energy: -10089.7042435622 LBFGS step = 0.000019839 Function value and RMS = -10089.7042435622 0.0000158614 after 8255 LBFGS steps Proposed step size: 0.0000019327 New energy: -10089.7042435957 LBFGS step = 0.000001933 Function value and RMS = -10089.7042435957 0.0000098672 after 8256 LBFGS steps Proposed step size: 0.0000214209 New energy: -10089.7042435659 LBFGS step = 0.000021421 Function value and RMS = -10089.7042435659 0.0000079308 after 8257 LBFGS steps Proposed step size: 0.0000198531 New energy: -10089.7042435920 LBFGS step = 0.000019853 Function value and RMS = -10089.7042435920 0.0000091253 after 8258 LBFGS steps Proposed step size: 0.0000463090 New energy: -10089.7042435817 LBFGS step = 0.000046309 Function value and RMS = -10089.7042435817 0.0000194647 after 8259 LBFGS steps Proposed step size: 0.0000448996 New energy: -10089.7042435240 LBFGS step = 0.000044900 Function value and RMS = -10089.7042435240 0.0000095803 after 8260 LBFGS steps Proposed step size: 0.0000022487 New energy: -10089.7042436199 LBFGS step = 0.000002249 Function value and RMS = -10089.7042436199 0.0000072648 after 8261 LBFGS steps Proposed step size: 0.0000084090 New energy: -10089.7042436060 LBFGS step = 0.000008409 Function value and RMS = -10089.7042436060 0.0000114571 after 8262 LBFGS steps Proposed step size: 0.0000259983 New energy: -10089.7042435855 LBFGS step = 0.000025998 Function value and RMS = -10089.7042435855 0.0000175721 after 8263 LBFGS steps Proposed step size: 0.0000095620 New energy: -10089.7042436088 LBFGS step = 0.000009562 Function value and RMS = -10089.7042436088 0.0000097119 after 8264 LBFGS steps Proposed step size: 0.0000335375 New energy: -10089.7042435156 LBFGS step = 0.000033538 Function value and RMS = -10089.7042435156 0.0000080340 after 8265 LBFGS steps Proposed step size: 0.0000201332 New energy: -10089.7042435510 LBFGS step = 0.000020133 Function value and RMS = -10089.7042435510 0.0000089754 after 8266 LBFGS steps Proposed step size: 0.0000616605 New energy: -10089.7042435827 LBFGS step = 0.000061661 Function value and RMS = -10089.7042435827 0.0000255194 after 8267 LBFGS steps Proposed step size: 0.0000407322 New energy: -10089.7042436060 LBFGS step = 0.000040732 Function value and RMS = -10089.7042436060 0.0000094138 after 8268 LBFGS steps Proposed step size: 0.0000076524 New energy: -10089.7042435268 LBFGS step = 0.000007652 Function value and RMS = -10089.7042435268 0.0000071142 after 8269 LBFGS steps Proposed step size: 0.0000046509 New energy: -10089.7042435370 LBFGS step = 0.000004651 Function value and RMS = -10089.7042435370 0.0000092500 after 8270 LBFGS steps Proposed step size: 0.0000310790 New energy: -10089.7042435836 LBFGS step = 0.000031079 Function value and RMS = -10089.7042435836 0.0000224141 after 8271 LBFGS steps Proposed step size: 0.0000115852 New energy: -10089.7042435827 LBFGS step = 0.000011585 Function value and RMS = -10089.7042435827 0.0000102644 after 8272 LBFGS steps Proposed step size: 0.0000292795 New energy: -10089.7042436013 LBFGS step = 0.000029279 Function value and RMS = -10089.7042436013 0.0000078993 after 8273 LBFGS steps Proposed step size: 0.0000323737 New energy: -10089.7042435911 LBFGS step = 0.000032374 Function value and RMS = -10089.7042435911 0.0000094047 after 8274 LBFGS steps Proposed step size: 0.0000419723 New energy: -10089.7042435491 LBFGS step = 0.000041972 Function value and RMS = -10089.7042435491 0.0000114549 after 8275 LBFGS steps Proposed step size: 0.0000917529 New energy: -10089.7042435706 LBFGS step = 0.000091753 Function value and RMS = -10089.7042435706 0.0000391748 after 8276 LBFGS steps Proposed step size: 0.0000359241 New energy: -10089.7042435426 LBFGS step = 0.000035924 Function value and RMS = -10089.7042435426 0.0000080484 after 8277 LBFGS steps Proposed step size: 0.0000075635 New energy: -10089.7042435668 LBFGS step = 0.000007563 Function value and RMS = -10089.7042435668 0.0000068513 after 8278 LBFGS steps Proposed step size: 0.0000056298 New energy: -10089.7042435780 LBFGS step = 0.000005630 Function value and RMS = -10089.7042435780 0.0000090740 after 8279 LBFGS steps Proposed step size: 0.0000324886 New energy: -10089.7042435538 LBFGS step = 0.000032489 Function value and RMS = -10089.7042435538 0.0000165878 after 8280 LBFGS steps Proposed step size: 0.0000439221 New energy: -10089.7042436237 LBFGS step = 0.000043922 Function value and RMS = -10089.7042436237 0.0000101422 after 8281 LBFGS steps Proposed step size: 0.0000381258 New energy: -10089.7042435836 LBFGS step = 0.000038126 Function value and RMS = -10089.7042435836 0.0000080354 after 8282 LBFGS steps Proposed step size: 0.0000548546 New energy: -10089.7042435696 LBFGS step = 0.000054855 Function value and RMS = -10089.7042435696 0.0000128240 after 8283 LBFGS steps Proposed step size: 0.0000221404 New energy: -10089.7042436311 LBFGS step = 0.000022140 Function value and RMS = -10089.7042436311 0.0000126114 after 8284 LBFGS steps Proposed step size: 0.0000075289 New energy: -10089.7042435771 LBFGS step = 0.000007529 Function value and RMS = -10089.7042435771 0.0000104362 after 8285 LBFGS steps Proposed step size: 0.0000196120 New energy: -10089.7042435808 LBFGS step = 0.000019612 Function value and RMS = -10089.7042435808 0.0000142273 after 8286 LBFGS steps Proposed step size: 0.0000135294 New energy: -10089.7042435808 LBFGS step = 0.000013529 Function value and RMS = -10089.7042435808 0.0000117125 after 8287 LBFGS steps Proposed step size: 0.0000167119 New energy: -10089.7042435845 LBFGS step = 0.000016712 Function value and RMS = -10089.7042435845 0.0000106022 after 8288 LBFGS steps Proposed step size: 0.0000637544 New energy: -10089.7042435985 LBFGS step = 0.000063754 Function value and RMS = -10089.7042435985 0.0000151304 after 8289 LBFGS steps Proposed step size: 0.0000323670 New energy: -10089.7042435557 LBFGS step = 0.000032367 Function value and RMS = -10089.7042435557 0.0000138492 after 8290 LBFGS steps Proposed step size: 0.0000048489 New energy: -10089.7042436367 LBFGS step = 0.000004849 Function value and RMS = -10089.7042436367 0.0000101536 after 8291 LBFGS steps Proposed step size: 0.0000286575 New energy: -10089.7042436516 LBFGS step = 0.000028657 Function value and RMS = -10089.7042436516 0.0000093419 after 8292 LBFGS steps Proposed step size: 0.0000227918 New energy: -10089.7042435817 LBFGS step = 0.000022792 Function value and RMS = -10089.7042435817 0.0000151859 after 8293 LBFGS steps Proposed step size: 0.0000137788 New energy: -10089.7042435743 LBFGS step = 0.000013779 Function value and RMS = -10089.7042435743 0.0000106289 after 8294 LBFGS steps Proposed step size: 0.0000393498 New energy: -10089.7042435696 LBFGS step = 0.000039350 Function value and RMS = -10089.7042435696 0.0000088600 after 8295 LBFGS steps Proposed step size: 0.0000245309 New energy: -10089.7042435771 LBFGS step = 0.000024531 Function value and RMS = -10089.7042435771 0.0000116281 after 8296 LBFGS steps Proposed step size: 0.0000324745 New energy: -10089.7042435594 LBFGS step = 0.000032475 Function value and RMS = -10089.7042435594 0.0000097567 after 8297 LBFGS steps Proposed step size: 0.0000386312 New energy: -10089.7042435212 LBFGS step = 0.000038631 Function value and RMS = -10089.7042435212 0.0000174600 after 8298 LBFGS steps Proposed step size: 0.0000245333 New energy: -10089.7042435519 LBFGS step = 0.000024533 Function value and RMS = -10089.7042435519 0.0000089879 after 8299 LBFGS steps Proposed step size: 0.0000047859 New energy: -10089.7042435938 LBFGS step = 0.000004786 Function value and RMS = -10089.7042435938 0.0000086141 after 8300 LBFGS steps Proposed step size: 0.0000229683 New energy: -10089.7042435315 LBFGS step = 0.000022968 Function value and RMS = -10089.7042435315 0.0000135911 after 8301 LBFGS steps Proposed step size: 0.0000417872 New energy: -10089.7042435864 LBFGS step = 0.000041787 Function value and RMS = -10089.7042435864 0.0000165353 after 8302 LBFGS steps Proposed step size: 0.0000135057 New energy: -10089.7042435892 LBFGS step = 0.000013506 Function value and RMS = -10089.7042435892 0.0000093446 after 8303 LBFGS steps Proposed step size: 0.0000350906 New energy: -10089.7042435575 LBFGS step = 0.000035091 Function value and RMS = -10089.7042435575 0.0000082246 after 8304 LBFGS steps Proposed step size: 0.0000229649 New energy: -10089.7042435585 LBFGS step = 0.000022965 Function value and RMS = -10089.7042435585 0.0000096448 after 8305 LBFGS steps Proposed step size: 0.0000573138 New energy: -10089.7042435482 LBFGS step = 0.000057314 Function value and RMS = -10089.7042435482 0.0000150002 after 8306 LBFGS steps Proposed step size: 0.0000119334 New energy: -10089.7042436237 LBFGS step = 0.000011933 Function value and RMS = -10089.7042436237 0.0000105873 after 8307 LBFGS steps Proposed step size: 0.0000028378 New energy: -10089.7042436237 LBFGS step = 0.000002838 Function value and RMS = -10089.7042436237 0.0000090522 after 8308 LBFGS steps Proposed step size: 0.0000063630 New energy: -10089.7042436078 LBFGS step = 0.000006363 Function value and RMS = -10089.7042436078 0.0000098026 after 8309 LBFGS steps Proposed step size: 0.0000354619 New energy: -10089.7042435575 LBFGS step = 0.000035462 Function value and RMS = -10089.7042435575 0.0000187148 after 8310 LBFGS steps Proposed step size: 0.0000195322 New energy: -10089.7042435836 LBFGS step = 0.000019532 Function value and RMS = -10089.7042435836 0.0000101600 after 8311 LBFGS steps Proposed step size: 0.0000328604 New energy: -10089.7042435454 LBFGS step = 0.000032860 Function value and RMS = -10089.7042435454 0.0000079997 after 8312 LBFGS steps Proposed step size: 0.0000234420 New energy: -10089.7042435408 LBFGS step = 0.000023442 Function value and RMS = -10089.7042435408 0.0000093943 after 8313 LBFGS steps Proposed step size: 0.0000564108 New energy: -10089.7042435668 LBFGS step = 0.000056411 Function value and RMS = -10089.7042435668 0.0000208980 after 8314 LBFGS steps Proposed step size: 0.0000056430 New energy: -10089.7042435426 LBFGS step = 0.000005643 Function value and RMS = -10089.7042435426 0.0000086683 after 8315 LBFGS steps Proposed step size: 0.0000023865 New energy: -10089.7042435678 LBFGS step = 0.000002386 Function value and RMS = -10089.7042435678 0.0000077838 after 8316 LBFGS steps Proposed step size: 0.0000097335 New energy: -10089.7042436097 LBFGS step = 0.000009734 Function value and RMS = -10089.7042436097 0.0000090863 after 8317 LBFGS steps Proposed step size: 0.0000373171 New energy: -10089.7042435678 LBFGS step = 0.000037317 Function value and RMS = -10089.7042435678 0.0000204869 after 8318 LBFGS steps Proposed step size: 0.0000231340 New energy: -10089.7042436497 LBFGS step = 0.000023134 Function value and RMS = -10089.7042436497 0.0000092979 after 8319 LBFGS steps Proposed step size: 0.0000242249 New energy: -10089.7042436013 LBFGS step = 0.000024225 Function value and RMS = -10089.7042436013 0.0000071662 after 8320 LBFGS steps Proposed step size: 0.0000277300 New energy: -10089.7042436004 LBFGS step = 0.000027730 Function value and RMS = -10089.7042436004 0.0000089599 after 8321 LBFGS steps Proposed step size: 0.0000338756 New energy: -10089.7042435389 LBFGS step = 0.000033876 Function value and RMS = -10089.7042435389 0.0000166479 after 8322 LBFGS steps Proposed step size: 0.0000194112 New energy: -10089.7042435501 LBFGS step = 0.000019411 Function value and RMS = -10089.7042435501 0.0000088374 after 8323 LBFGS steps Proposed step size: 0.0000065016 New energy: -10089.7042436190 LBFGS step = 0.000006502 Function value and RMS = -10089.7042436190 0.0000069351 after 8324 LBFGS steps Proposed step size: 0.0000087110 New energy: -10089.7042435640 LBFGS step = 0.000008711 Function value and RMS = -10089.7042435640 0.0000097731 after 8325 LBFGS steps Proposed step size: 0.0000216749 New energy: -10089.7042436227 LBFGS step = 0.000021675 Function value and RMS = -10089.7042436227 0.0000127760 after 8326 LBFGS steps Proposed step size: 0.0000179485 New energy: -10089.7042436022 LBFGS step = 0.000017948 Function value and RMS = -10089.7042436022 0.0000083588 after 8327 LBFGS steps Proposed step size: 0.0000344705 New energy: -10089.7042435408 LBFGS step = 0.000034471 Function value and RMS = -10089.7042435408 0.0000077144 after 8328 LBFGS steps Proposed step size: 0.0000244241 New energy: -10089.7042435976 LBFGS step = 0.000024424 Function value and RMS = -10089.7042435976 0.0000113001 after 8329 LBFGS steps Proposed step size: 0.0000204675 New energy: -10089.7042435817 LBFGS step = 0.000020467 Function value and RMS = -10089.7042435817 0.0000088620 after 8330 LBFGS steps Proposed step size: 0.0000265824 New energy: -10089.7042435771 LBFGS step = 0.000026582 Function value and RMS = -10089.7042435771 0.0000096573 after 8331 LBFGS steps Proposed step size: 0.0000261736 New energy: -10089.7042435976 LBFGS step = 0.000026174 Function value and RMS = -10089.7042435976 0.0000159760 after 8332 LBFGS steps Proposed step size: 0.0000024928 New energy: -10089.7042435920 LBFGS step = 0.000002493 Function value and RMS = -10089.7042435920 0.0000084800 after 8333 LBFGS steps Proposed step size: 0.0000048376 New energy: -10089.7042435976 LBFGS step = 0.000004838 Function value and RMS = -10089.7042435976 0.0000079047 after 8334 LBFGS steps Proposed step size: 0.0000201295 New energy: -10089.7042435668 LBFGS step = 0.000020130 Function value and RMS = -10089.7042435668 0.0000095615 after 8335 LBFGS steps Proposed step size: 0.0000424042 New energy: -10089.7042435743 LBFGS step = 0.000042404 Function value and RMS = -10089.7042435743 0.0000184751 after 8336 LBFGS steps Proposed step size: 0.0000370030 New energy: -10089.7042435510 LBFGS step = 0.000037003 Function value and RMS = -10089.7042435510 0.0000085325 after 8337 LBFGS steps Proposed step size: 0.0000153094 New energy: -10089.7042435780 LBFGS step = 0.000015309 Function value and RMS = -10089.7042435780 0.0000069457 after 8338 LBFGS steps Proposed step size: 0.0000214276 New energy: -10089.7042436432 LBFGS step = 0.000021428 Function value and RMS = -10089.7042436432 0.0000093362 after 8339 LBFGS steps Proposed step size: 0.0000275347 New energy: -10089.7042435864 LBFGS step = 0.000027535 Function value and RMS = -10089.7042435864 0.0000185957 after 8340 LBFGS steps Proposed step size: 0.0000025482 New energy: -10089.7042435408 LBFGS step = 0.000002548 Function value and RMS = -10089.7042435408 0.0000087205 after 8341 LBFGS steps Proposed step size: 0.0000065233 New energy: -10089.7042435538 LBFGS step = 0.000006523 Function value and RMS = -10089.7042435538 0.0000066345 after 8342 LBFGS steps Proposed step size: 0.0000131577 New energy: -10089.7042435836 LBFGS step = 0.000013158 Function value and RMS = -10089.7042435836 0.0000082323 after 8343 LBFGS steps Proposed step size: 0.0000281861 New energy: -10089.7042435659 LBFGS step = 0.000028186 Function value and RMS = -10089.7042435659 0.0000093264 after 8344 LBFGS steps Proposed step size: 0.0000693499 New energy: -10089.7042436609 LBFGS step = 0.000069350 Function value and RMS = -10089.7042436609 0.0000392696 after 8345 LBFGS steps Proposed step size: 0.0000138325 New energy: -10089.7042436032 LBFGS step = 0.000013833 Function value and RMS = -10089.7042436032 0.0000076556 after 8346 LBFGS steps Proposed step size: 0.0000012136 New energy: -10089.7042435734 LBFGS step = 0.000001214 Function value and RMS = -10089.7042435734 0.0000056839 after 8347 LBFGS steps Proposed step size: 0.0000162100 New energy: -10089.7042435529 LBFGS step = 0.000016210 Function value and RMS = -10089.7042435529 0.0000076378 after 8348 LBFGS steps Proposed step size: 0.0000223601 New energy: -10089.7042435408 LBFGS step = 0.000022360 Function value and RMS = -10089.7042435408 0.0000101451 after 8349 LBFGS steps Proposed step size: 0.0000549343 New energy: -10089.7042436078 LBFGS step = 0.000054934 Function value and RMS = -10089.7042436078 0.0000159507 after 8350 LBFGS steps Proposed step size: 0.0000029353 New energy: -10089.7042435659 LBFGS step = 0.000002935 Function value and RMS = -10089.7042435659 0.0000069969 after 8351 LBFGS steps Proposed step size: 0.0000043866 New energy: -10089.7042435743 LBFGS step = 0.000004387 Function value and RMS = -10089.7042435743 0.0000078764 after 8352 LBFGS steps Proposed step size: 0.0000135599 New energy: -10089.7042436441 LBFGS step = 0.000013560 Function value and RMS = -10089.7042436441 0.0000094796 after 8353 LBFGS steps Proposed step size: 0.0000418104 New energy: -10089.7042436097 LBFGS step = 0.000041810 Function value and RMS = -10089.7042436097 0.0000261184 after 8354 LBFGS steps Proposed step size: 0.0000105888 New energy: -10089.7042435948 LBFGS step = 0.000010589 Function value and RMS = -10089.7042435948 0.0000085938 after 8355 LBFGS steps Proposed step size: 0.0000102927 New energy: -10089.7042435985 LBFGS step = 0.000010293 Function value and RMS = -10089.7042435985 0.0000062945 after 8356 LBFGS steps Proposed step size: 0.0000200855 New energy: -10089.7042435957 LBFGS step = 0.000020085 Function value and RMS = -10089.7042435957 0.0000081398 after 8357 LBFGS steps Proposed step size: 0.0000264607 New energy: -10089.7042436162 LBFGS step = 0.000026461 Function value and RMS = -10089.7042436162 0.0000094261 after 8358 LBFGS steps Proposed step size: 0.0000604302 New energy: -10089.7042436339 LBFGS step = 0.000060430 Function value and RMS = -10089.7042436339 0.0000356569 after 8359 LBFGS steps Proposed step size: 0.0000073103 New energy: -10089.7042436088 LBFGS step = 0.000007310 Function value and RMS = -10089.7042436088 0.0000079411 after 8360 LBFGS steps Proposed step size: 0.0000023027 New energy: -10089.7042435948 LBFGS step = 0.000002303 Function value and RMS = -10089.7042435948 0.0000059000 after 8361 LBFGS steps Proposed step size: 0.0000083429 New energy: -10089.7042436032 LBFGS step = 0.000008343 Function value and RMS = -10089.7042436032 0.0000078686 after 8362 LBFGS steps Proposed step size: 0.0000195946 New energy: -10089.7042435957 LBFGS step = 0.000019595 Function value and RMS = -10089.7042435957 0.0000095716 after 8363 LBFGS steps Proposed step size: 0.0000629204 New energy: -10089.7042436413 LBFGS step = 0.000062920 Function value and RMS = -10089.7042436413 0.0000318624 after 8364 LBFGS steps Proposed step size: 0.0000045424 New energy: -10089.7042436209 LBFGS step = 0.000004542 Function value and RMS = -10089.7042436209 0.0000072711 after 8365 LBFGS steps Proposed step size: 0.0000042966 New energy: -10089.7042436330 LBFGS step = 0.000004297 Function value and RMS = -10089.7042436330 0.0000060885 after 8366 LBFGS steps Proposed step size: 0.0000185242 New energy: -10089.7042435715 LBFGS step = 0.000018524 Function value and RMS = -10089.7042435715 0.0000082378 after 8367 LBFGS steps Proposed step size: 0.0000257364 New energy: -10089.7042435473 LBFGS step = 0.000025736 Function value and RMS = -10089.7042435473 0.0000114816 after 8368 LBFGS steps Proposed step size: 0.0000518262 New energy: -10089.7042435901 LBFGS step = 0.000051826 Function value and RMS = -10089.7042435901 0.0000164188 after 8369 LBFGS steps Proposed step size: 0.0000030058 New energy: -10089.7042435640 LBFGS step = 0.000003006 Function value and RMS = -10089.7042435640 0.0000072345 after 8370 LBFGS steps Proposed step size: 0.0000022566 New energy: -10089.7042435734 LBFGS step = 0.000002257 Function value and RMS = -10089.7042435734 0.0000076372 after 8371 LBFGS steps Proposed step size: 0.0000113902 New energy: -10089.7042435650 LBFGS step = 0.000011390 Function value and RMS = -10089.7042435650 0.0000090156 after 8372 LBFGS steps Proposed step size: 0.0000370692 New energy: -10089.7042436153 LBFGS step = 0.000037069 Function value and RMS = -10089.7042436153 0.0000220495 after 8373 LBFGS steps Proposed step size: 0.0000125739 New energy: -10089.7042435519 LBFGS step = 0.000012574 Function value and RMS = -10089.7042435519 0.0000077899 after 8374 LBFGS steps Proposed step size: 0.0000105066 New energy: -10089.7042435985 LBFGS step = 0.000010507 Function value and RMS = -10089.7042435985 0.0000065939 after 8375 LBFGS steps Proposed step size: 0.0000204976 New energy: -10089.7042435184 LBFGS step = 0.000020498 Function value and RMS = -10089.7042435184 0.0000085696 after 8376 LBFGS steps Proposed step size: 0.0000285227 New energy: -10089.7042435743 LBFGS step = 0.000028523 Function value and RMS = -10089.7042435743 0.0000116939 after 8377 LBFGS steps Proposed step size: 0.0000548717 New energy: -10089.7042436609 LBFGS step = 0.000054872 Function value and RMS = -10089.7042436609 0.0000162140 after 8378 LBFGS steps Proposed step size: 0.0000029490 New energy: -10089.7042435845 LBFGS step = 0.000002949 Function value and RMS = -10089.7042435845 0.0000075103 after 8379 LBFGS steps Proposed step size: 0.0000014505 New energy: -10089.7042435817 LBFGS step = 0.000001451 Function value and RMS = -10089.7042435817 0.0000085131 after 8380 LBFGS steps Proposed step size: 0.0000118947 New energy: -10089.7042436115 LBFGS step = 0.000011895 Function value and RMS = -10089.7042436115 0.0000096208 after 8381 LBFGS steps Proposed step size: 0.0000402914 New energy: -10089.7042436609 LBFGS step = 0.000040291 Function value and RMS = -10089.7042436609 0.0000261956 after 8382 LBFGS steps Proposed step size: 0.0000096287 New energy: -10089.7042435883 LBFGS step = 0.000009629 Function value and RMS = -10089.7042435883 0.0000074303 after 8383 LBFGS steps Proposed step size: 0.0000094684 New energy: -10089.7042435780 LBFGS step = 0.000009468 Function value and RMS = -10089.7042435780 0.0000060709 after 8384 LBFGS steps Proposed step size: 0.0000214584 New energy: -10089.7042436656 LBFGS step = 0.000021458 Function value and RMS = -10089.7042436656 0.0000079276 after 8385 LBFGS steps Proposed step size: 0.0000252381 New energy: -10089.7042435985 LBFGS step = 0.000025238 Function value and RMS = -10089.7042435985 0.0000099718 after 8386 LBFGS steps Proposed step size: 0.0000561229 New energy: -10089.7042435911 LBFGS step = 0.000056123 Function value and RMS = -10089.7042435911 0.0000241676 after 8387 LBFGS steps Proposed step size: 0.0000121203 New energy: -10089.7042436535 LBFGS step = 0.000012120 Function value and RMS = -10089.7042436535 0.0000068956 after 8388 LBFGS steps Proposed step size: 0.0000038574 New energy: -10089.7042435454 LBFGS step = 0.000003857 Function value and RMS = -10089.7042435454 0.0000063480 after 8389 LBFGS steps Proposed step size: 0.0000077937 New energy: -10089.7042436190 LBFGS step = 0.000007794 Function value and RMS = -10089.7042436190 0.0000085294 after 8390 LBFGS steps Proposed step size: 0.0000279500 New energy: -10089.7042435808 LBFGS step = 0.000027950 Function value and RMS = -10089.7042435808 0.0000160214 after 8391 LBFGS steps Proposed step size: 0.0000312354 New energy: -10089.7042436060 LBFGS step = 0.000031235 Function value and RMS = -10089.7042436060 0.0000084966 after 8392 LBFGS steps Proposed step size: 0.0000243604 New energy: -10089.7042436022 LBFGS step = 0.000024360 Function value and RMS = -10089.7042436022 0.0000065676 after 8393 LBFGS steps Proposed step size: 0.0000308071 New energy: -10089.7042435594 LBFGS step = 0.000030807 Function value and RMS = -10089.7042435594 0.0000097098 after 8394 LBFGS steps Proposed step size: 0.0000278157 New energy: -10089.7042435985 LBFGS step = 0.000027816 Function value and RMS = -10089.7042435985 0.0000124025 after 8395 LBFGS steps Proposed step size: 0.0000067044 New energy: -10089.7042435277 LBFGS step = 0.000006704 Function value and RMS = -10089.7042435277 0.0000082487 after 8396 LBFGS steps Proposed step size: 0.0000094943 New energy: -10089.7042435529 LBFGS step = 0.000009494 Function value and RMS = -10089.7042435529 0.0000081787 after 8397 LBFGS steps Proposed step size: 0.0000128381 New energy: -10089.7042436255 LBFGS step = 0.000012838 Function value and RMS = -10089.7042436255 0.0000131201 after 8398 LBFGS steps Proposed step size: 0.0000112994 New energy: -10089.7042436153 LBFGS step = 0.000011299 Function value and RMS = -10089.7042436153 0.0000099848 after 8399 LBFGS steps Proposed step size: 0.0000398619 New energy: -10089.7042435883 LBFGS step = 0.000039862 Function value and RMS = -10089.7042435883 0.0000080215 after 8400 LBFGS steps Proposed step size: 0.0000261742 New energy: -10089.7042435817 LBFGS step = 0.000026174 Function value and RMS = -10089.7042435817 0.0000133899 after 8401 LBFGS steps Proposed step size: 0.0000109931 New energy: -10089.7042436022 LBFGS step = 0.000010993 Function value and RMS = -10089.7042436022 0.0000090030 after 8402 LBFGS steps Proposed step size: 0.0000206746 New energy: -10089.7042435613 LBFGS step = 0.000020675 Function value and RMS = -10089.7042435613 0.0000073328 after 8403 LBFGS steps Proposed step size: 0.0000130254 New energy: -10089.7042435631 LBFGS step = 0.000013025 Function value and RMS = -10089.7042435631 0.0000090410 after 8404 LBFGS steps Proposed step size: 0.0000277406 New energy: -10089.7042435324 LBFGS step = 0.000027741 Function value and RMS = -10089.7042435324 0.0000117979 after 8405 LBFGS steps Proposed step size: 0.0000106908 New energy: -10089.7042436060 LBFGS step = 0.000010691 Function value and RMS = -10089.7042436060 0.0000075257 after 8406 LBFGS steps Proposed step size: 0.0000124248 New energy: -10089.7042436292 LBFGS step = 0.000012425 Function value and RMS = -10089.7042436292 0.0000077290 after 8407 LBFGS steps Proposed step size: 0.0000203709 New energy: -10089.7042436497 LBFGS step = 0.000020371 Function value and RMS = -10089.7042436497 0.0000109216 after 8408 LBFGS steps Proposed step size: 0.0000246463 New energy: -10089.7042436078 LBFGS step = 0.000024646 Function value and RMS = -10089.7042436078 0.0000086186 after 8409 LBFGS steps Proposed step size: 0.0000153878 New energy: -10089.7042435938 LBFGS step = 0.000015388 Function value and RMS = -10089.7042435938 0.0000073504 after 8410 LBFGS steps Proposed step size: 0.0000263743 New energy: -10089.7042435836 LBFGS step = 0.000026374 Function value and RMS = -10089.7042435836 0.0000097355 after 8411 LBFGS steps Proposed step size: 0.0000111623 New energy: -10089.7042436292 LBFGS step = 0.000011162 Function value and RMS = -10089.7042436292 0.0000097885 after 8412 LBFGS steps Proposed step size: 0.0000086045 New energy: -10089.7042436320 LBFGS step = 0.000008604 Function value and RMS = -10089.7042436320 0.0000081223 after 8413 LBFGS steps Proposed step size: 0.0000265155 New energy: -10089.7042436190 LBFGS step = 0.000026516 Function value and RMS = -10089.7042436190 0.0000114714 after 8414 LBFGS steps Proposed step size: 0.0000172848 New energy: -10089.7042435501 LBFGS step = 0.000017285 Function value and RMS = -10089.7042435501 0.0000102168 after 8415 LBFGS steps Proposed step size: 0.0000119102 New energy: -10089.7042436060 LBFGS step = 0.000011910 Function value and RMS = -10089.7042436060 0.0000081721 after 8416 LBFGS steps Proposed step size: 0.0000356619 New energy: -10089.7042436041 LBFGS step = 0.000035662 Function value and RMS = -10089.7042436041 0.0000091410 after 8417 LBFGS steps Proposed step size: 0.0000192329 New energy: -10089.7042436171 LBFGS step = 0.000019233 Function value and RMS = -10089.7042436171 0.0000113951 after 8418 LBFGS steps Proposed step size: 0.0000085327 New energy: -10089.7042436451 LBFGS step = 0.000008533 Function value and RMS = -10089.7042436451 0.0000086500 after 8419 LBFGS steps Proposed step size: 0.0000228849 New energy: -10089.7042435901 LBFGS step = 0.000022885 Function value and RMS = -10089.7042435901 0.0000088427 after 8420 LBFGS steps Proposed step size: 0.0000119915 New energy: -10089.7042435752 LBFGS step = 0.000011992 Function value and RMS = -10089.7042435752 0.0000105320 after 8421 LBFGS steps Proposed step size: 0.0000102722 New energy: -10089.7042435715 LBFGS step = 0.000010272 Function value and RMS = -10089.7042435715 0.0000088816 after 8422 LBFGS steps Proposed step size: 0.0000385065 New energy: -10089.7042435706 LBFGS step = 0.000038507 Function value and RMS = -10089.7042435706 0.0000131463 after 8423 LBFGS steps Proposed step size: 0.0000125655 New energy: -10089.7042436516 LBFGS step = 0.000012565 Function value and RMS = -10089.7042436516 0.0000108392 after 8424 LBFGS steps Proposed step size: 0.0000017415 New energy: -10089.7042436646 LBFGS step = 0.000001742 Function value and RMS = -10089.7042436646 0.0000078119 after 8425 LBFGS steps Proposed step size: 0.0000190143 New energy: -10089.7042435594 LBFGS step = 0.000019014 Function value and RMS = -10089.7042435594 0.0000065171 after 8426 LBFGS steps Proposed step size: 0.0000173802 New energy: -10089.7042436497 LBFGS step = 0.000017380 Function value and RMS = -10089.7042436497 0.0000101713 after 8427 LBFGS steps Proposed step size: 0.0000248227 New energy: -10089.7042436050 LBFGS step = 0.000024823 Function value and RMS = -10089.7042436050 0.0000080389 after 8428 LBFGS steps Proposed step size: 0.0000310552 New energy: -10089.7042436451 LBFGS step = 0.000031055 Function value and RMS = -10089.7042436451 0.0000133733 after 8429 LBFGS steps Proposed step size: 0.0000120968 New energy: -10089.7042436367 LBFGS step = 0.000012097 Function value and RMS = -10089.7042436367 0.0000073970 after 8430 LBFGS steps Proposed step size: 0.0000086852 New energy: -10089.7042435966 LBFGS step = 0.000008685 Function value and RMS = -10089.7042435966 0.0000072216 after 8431 LBFGS steps Proposed step size: 0.0000179377 New energy: -10089.7042436320 LBFGS step = 0.000017938 Function value and RMS = -10089.7042436320 0.0000102190 after 8432 LBFGS steps Proposed step size: 0.0000267300 New energy: -10089.7042435734 LBFGS step = 0.000026730 Function value and RMS = -10089.7042435734 0.0000098902 after 8433 LBFGS steps Proposed step size: 0.0000148658 New energy: -10089.7042435762 LBFGS step = 0.000014866 Function value and RMS = -10089.7042435762 0.0000070128 after 8434 LBFGS steps Proposed step size: 0.0000238745 New energy: -10089.7042435268 LBFGS step = 0.000023874 Function value and RMS = -10089.7042435268 0.0000077344 after 8435 LBFGS steps Proposed step size: 0.0000178875 New energy: -10089.7042436609 LBFGS step = 0.000017887 Function value and RMS = -10089.7042436609 0.0000098859 after 8436 LBFGS steps Proposed step size: 0.0000211195 New energy: -10089.7042436106 LBFGS step = 0.000021120 Function value and RMS = -10089.7042436106 0.0000080075 after 8437 LBFGS steps Proposed step size: 0.0000302010 New energy: -10089.7042436544 LBFGS step = 0.000030201 Function value and RMS = -10089.7042436544 0.0000135959 after 8438 LBFGS steps Proposed step size: 0.0000063933 New energy: -10089.7042436320 LBFGS step = 0.000006393 Function value and RMS = -10089.7042436320 0.0000076456 after 8439 LBFGS steps Proposed step size: 0.0000051770 New energy: -10089.7042435966 LBFGS step = 0.000005177 Function value and RMS = -10089.7042435966 0.0000071098 after 8440 LBFGS steps Proposed step size: 0.0000202025 New energy: -10089.7042435613 LBFGS step = 0.000020202 Function value and RMS = -10089.7042435613 0.0000087234 after 8441 LBFGS steps Proposed step size: 0.0000355648 New energy: -10089.7042436050 LBFGS step = 0.000035565 Function value and RMS = -10089.7042436050 0.0000185948 after 8442 LBFGS steps Proposed step size: 0.0000064473 New energy: -10089.7042436153 LBFGS step = 0.000006447 Function value and RMS = -10089.7042436153 0.0000075769 after 8443 LBFGS steps Proposed step size: 0.0000098788 New energy: -10089.7042435976 LBFGS step = 0.000009879 Function value and RMS = -10089.7042435976 0.0000058542 after 8444 LBFGS steps Proposed step size: 0.0000138837 New energy: -10089.7042436823 LBFGS step = 0.000013884 Function value and RMS = -10089.7042436823 0.0000071217 after 8445 LBFGS steps Proposed step size: 0.0000202173 New energy: -10089.7042436311 LBFGS step = 0.000020217 Function value and RMS = -10089.7042436311 0.0000080780 after 8446 LBFGS steps Proposed step size: 0.0000508316 New energy: -10089.7042436535 LBFGS step = 0.000050832 Function value and RMS = -10089.7042436535 0.0000281934 after 8447 LBFGS steps Proposed step size: 0.0000143450 New energy: -10089.7042436926 LBFGS step = 0.000014345 Function value and RMS = -10089.7042436926 0.0000059921 after 8448 LBFGS steps Proposed step size: 0.0000013669 New energy: -10089.7042435715 LBFGS step = 0.000001367 Function value and RMS = -10089.7042435715 0.0000050044 after 8449 LBFGS steps Proposed step size: 0.0000094949 New energy: -10089.7042436581 LBFGS step = 0.000009495 Function value and RMS = -10089.7042436581 0.0000067305 after 8450 LBFGS steps Proposed step size: 0.0000196536 New energy: -10089.7042435901 LBFGS step = 0.000019654 Function value and RMS = -10089.7042435901 0.0000134430 after 8451 LBFGS steps Proposed step size: 0.0000197931 New energy: -10089.7042436209 LBFGS step = 0.000019793 Function value and RMS = -10089.7042436209 0.0000071545 after 8452 LBFGS steps Proposed step size: 0.0000213221 New energy: -10089.7042436171 LBFGS step = 0.000021322 Function value and RMS = -10089.7042436171 0.0000057876 after 8453 LBFGS steps Proposed step size: 0.0000193751 New energy: -10089.7042436581 LBFGS step = 0.000019375 Function value and RMS = -10089.7042436581 0.0000080122 after 8454 LBFGS steps Proposed step size: 0.0000259273 New energy: -10089.7042436032 LBFGS step = 0.000025927 Function value and RMS = -10089.7042436032 0.0000126480 after 8455 LBFGS steps Proposed step size: 0.0000044528 New energy: -10089.7042436209 LBFGS step = 0.000004453 Function value and RMS = -10089.7042436209 0.0000070586 after 8456 LBFGS steps Proposed step size: 0.0000026736 New energy: -10089.7042436590 LBFGS step = 0.000002674 Function value and RMS = -10089.7042436590 0.0000066316 after 8457 LBFGS steps Proposed step size: 0.0000080944 New energy: -10089.7042436386 LBFGS step = 0.000008094 Function value and RMS = -10089.7042436386 0.0000080526 after 8458 LBFGS steps Proposed step size: 0.0000257415 New energy: -10089.7042436395 LBFGS step = 0.000025742 Function value and RMS = -10089.7042436395 0.0000152988 after 8459 LBFGS steps Proposed step size: 0.0000134043 New energy: -10089.7042436022 LBFGS step = 0.000013404 Function value and RMS = -10089.7042436022 0.0000071599 after 8460 LBFGS steps Proposed step size: 0.0000132450 New energy: -10089.7042436181 LBFGS step = 0.000013245 Function value and RMS = -10089.7042436181 0.0000066871 after 8461 LBFGS steps Proposed step size: 0.0000175749 New energy: -10089.7042436041 LBFGS step = 0.000017575 Function value and RMS = -10089.7042436041 0.0000082890 after 8462 LBFGS steps Proposed step size: 0.0000289667 New energy: -10089.7042436404 LBFGS step = 0.000028967 Function value and RMS = -10089.7042436404 0.0000168824 after 8463 LBFGS steps Proposed step size: 0.0000095651 New energy: -10089.7042436460 LBFGS step = 0.000009565 Function value and RMS = -10089.7042436460 0.0000079092 after 8464 LBFGS steps Proposed step size: 0.0000054849 New energy: -10089.7042436460 LBFGS step = 0.000005485 Function value and RMS = -10089.7042436460 0.0000064008 after 8465 LBFGS steps Proposed step size: 0.0000082618 New energy: -10089.7042435780 LBFGS step = 0.000008262 Function value and RMS = -10089.7042435780 0.0000076457 after 8466 LBFGS steps Proposed step size: 0.0000233557 New energy: -10089.7042436618 LBFGS step = 0.000023356 Function value and RMS = -10089.7042436618 0.0000138480 after 8467 LBFGS steps Proposed step size: 0.0000206743 New energy: -10089.7042436339 LBFGS step = 0.000020674 Function value and RMS = -10089.7042436339 0.0000076292 after 8468 LBFGS steps Proposed step size: 0.0000105616 New energy: -10089.7042435752 LBFGS step = 0.000010562 Function value and RMS = -10089.7042435752 0.0000059849 after 8469 LBFGS steps Proposed step size: 0.0000193418 New energy: -10089.7042436423 LBFGS step = 0.000019342 Function value and RMS = -10089.7042436423 0.0000090931 after 8470 LBFGS steps Proposed step size: 0.0000177311 New energy: -10089.7042435426 LBFGS step = 0.000017731 Function value and RMS = -10089.7042435426 0.0000127934 after 8471 LBFGS steps Proposed step size: 0.0000053985 New energy: -10089.7042436004 LBFGS step = 0.000005399 Function value and RMS = -10089.7042436004 0.0000080760 after 8472 LBFGS steps Proposed step size: 0.0000148795 New energy: -10089.7042436181 LBFGS step = 0.000014880 Function value and RMS = -10089.7042436181 0.0000065145 after 8473 LBFGS steps Proposed step size: 0.0000091200 New energy: -10089.7042436143 LBFGS step = 0.000009120 Function value and RMS = -10089.7042436143 0.0000074869 after 8474 LBFGS steps Proposed step size: 0.0000339978 New energy: -10089.7042436255 LBFGS step = 0.000033998 Function value and RMS = -10089.7042436255 0.0000102572 after 8475 LBFGS steps Proposed step size: 0.0000156048 New energy: -10089.7042436637 LBFGS step = 0.000015605 Function value and RMS = -10089.7042436637 0.0000110305 after 8476 LBFGS steps Proposed step size: 0.0000029606 New energy: -10089.7042436209 LBFGS step = 0.000002961 Function value and RMS = -10089.7042436209 0.0000075597 after 8477 LBFGS steps Proposed step size: 0.0000097203 New energy: -10089.7042436600 LBFGS step = 0.000009720 Function value and RMS = -10089.7042436600 0.0000067985 after 8478 LBFGS steps Proposed step size: 0.0000152475 New energy: -10089.7042436441 LBFGS step = 0.000015248 Function value and RMS = -10089.7042436441 0.0000088771 after 8479 LBFGS steps Proposed step size: 0.0000307081 New energy: -10089.7042436022 LBFGS step = 0.000030708 Function value and RMS = -10089.7042436022 0.0000092834 after 8480 LBFGS steps Proposed step size: 0.0000205059 New energy: -10089.7042436488 LBFGS step = 0.000020506 Function value and RMS = -10089.7042436488 0.0000097306 after 8481 LBFGS steps Proposed step size: 0.0000090517 New energy: -10089.7042436115 LBFGS step = 0.000009052 Function value and RMS = -10089.7042436115 0.0000072895 after 8482 LBFGS steps Proposed step size: 0.0000124739 New energy: -10089.7042437075 LBFGS step = 0.000012474 Function value and RMS = -10089.7042437075 0.0000077498 after 8483 LBFGS steps Proposed step size: 0.0000150419 New energy: -10089.7042436004 LBFGS step = 0.000015042 Function value and RMS = -10089.7042436004 0.0000098845 after 8484 LBFGS steps Proposed step size: 0.0000205028 New energy: -10089.7042436348 LBFGS step = 0.000020503 Function value and RMS = -10089.7042436348 0.0000080902 after 8485 LBFGS steps Proposed step size: 0.0000280390 New energy: -10089.7042436041 LBFGS step = 0.000028039 Function value and RMS = -10089.7042436041 0.0000106829 after 8486 LBFGS steps Proposed step size: 0.0000121207 New energy: -10089.7042436134 LBFGS step = 0.000012121 Function value and RMS = -10089.7042436134 0.0000079478 after 8487 LBFGS steps Proposed step size: 0.0000103370 New energy: -10089.7042435985 LBFGS step = 0.000010337 Function value and RMS = -10089.7042435985 0.0000075944 after 8488 LBFGS steps Proposed step size: 0.0000215481 New energy: -10089.7042436264 LBFGS step = 0.000021548 Function value and RMS = -10089.7042436264 0.0000107926 after 8489 LBFGS steps Proposed step size: 0.0000224914 New energy: -10089.7042436227 LBFGS step = 0.000022491 Function value and RMS = -10089.7042436227 0.0000099746 after 8490 LBFGS steps Proposed step size: 0.0000130158 New energy: -10089.7042436386 LBFGS step = 0.000013016 Function value and RMS = -10089.7042436386 0.0000078435 after 8491 LBFGS steps Proposed step size: 0.0000247593 New energy: -10089.7042436218 LBFGS step = 0.000024759 Function value and RMS = -10089.7042436218 0.0000083660 after 8492 LBFGS steps Proposed step size: 0.0000209426 New energy: -10089.7042435938 LBFGS step = 0.000020943 Function value and RMS = -10089.7042435938 0.0000140624 after 8493 LBFGS steps Proposed step size: 0.0000110187 New energy: -10089.7042435938 LBFGS step = 0.000011019 Function value and RMS = -10089.7042435938 0.0000088222 after 8494 LBFGS steps Proposed step size: 0.0000194143 New energy: -10089.7042436348 LBFGS step = 0.000019414 Function value and RMS = -10089.7042436348 0.0000070825 after 8495 LBFGS steps Proposed step size: 0.0000147453 New energy: -10089.7042436153 LBFGS step = 0.000014745 Function value and RMS = -10089.7042436153 0.0000082300 after 8496 LBFGS steps Proposed step size: 0.0000389017 New energy: -10089.7042436199 LBFGS step = 0.000038902 Function value and RMS = -10089.7042436199 0.0000145240 after 8497 LBFGS steps Proposed step size: 0.0000109874 New energy: -10089.7042436488 LBFGS step = 0.000010987 Function value and RMS = -10089.7042436488 0.0000079434 after 8498 LBFGS steps Proposed step size: 0.0000020397 New energy: -10089.7042436088 LBFGS step = 0.000002040 Function value and RMS = -10089.7042436088 0.0000068286 after 8499 LBFGS steps Proposed step size: 0.0000102389 New energy: -10089.7042436488 LBFGS step = 0.000010239 Function value and RMS = -10089.7042436488 0.0000081125 after 8500 LBFGS steps Proposed step size: 0.0000255291 New energy: -10089.7042435585 LBFGS step = 0.000025529 Function value and RMS = -10089.7042435585 0.0000152032 after 8501 LBFGS steps Proposed step size: 0.0000127067 New energy: -10089.7042436013 LBFGS step = 0.000012707 Function value and RMS = -10089.7042436013 0.0000082535 after 8502 LBFGS steps Proposed step size: 0.0000193078 New energy: -10089.7042436693 LBFGS step = 0.000019308 Function value and RMS = -10089.7042436693 0.0000067343 after 8503 LBFGS steps Proposed step size: 0.0000165518 New energy: -10089.7042436032 LBFGS step = 0.000016552 Function value and RMS = -10089.7042436032 0.0000079669 after 8504 LBFGS steps Proposed step size: 0.0000389537 New energy: -10089.7042436684 LBFGS step = 0.000038954 Function value and RMS = -10089.7042436684 0.0000183740 after 8505 LBFGS steps Proposed step size: 0.0000102355 New energy: -10089.7042436218 LBFGS step = 0.000010236 Function value and RMS = -10089.7042436218 0.0000077054 after 8506 LBFGS steps Proposed step size: 0.0000018788 New energy: -10089.7042436618 LBFGS step = 0.000001879 Function value and RMS = -10089.7042436618 0.0000065388 after 8507 LBFGS steps Proposed step size: 0.0000081889 New energy: -10089.7042436209 LBFGS step = 0.000008189 Function value and RMS = -10089.7042436209 0.0000077349 after 8508 LBFGS steps Proposed step size: 0.0000217019 New energy: -10089.7042436199 LBFGS step = 0.000021702 Function value and RMS = -10089.7042436199 0.0000127642 after 8509 LBFGS steps Proposed step size: 0.0000287805 New energy: -10089.7042435631 LBFGS step = 0.000028780 Function value and RMS = -10089.7042435631 0.0000083594 after 8510 LBFGS steps Proposed step size: 0.0000150995 New energy: -10089.7042436246 LBFGS step = 0.000015100 Function value and RMS = -10089.7042436246 0.0000062852 after 8511 LBFGS steps Proposed step size: 0.0000267570 New energy: -10089.7042436367 LBFGS step = 0.000026757 Function value and RMS = -10089.7042436367 0.0000102064 after 8512 LBFGS steps Proposed step size: 0.0000138834 New energy: -10089.7042435631 LBFGS step = 0.000013883 Function value and RMS = -10089.7042435631 0.0000103869 after 8513 LBFGS steps Proposed step size: 0.0000048921 New energy: -10089.7042435687 LBFGS step = 0.000004892 Function value and RMS = -10089.7042435687 0.0000078303 after 8514 LBFGS steps Proposed step size: 0.0000194111 New energy: -10089.7042436702 LBFGS step = 0.000019411 Function value and RMS = -10089.7042436702 0.0000093201 after 8515 LBFGS steps Proposed step size: 0.0000138249 New energy: -10089.7042436171 LBFGS step = 0.000013825 Function value and RMS = -10089.7042436171 0.0000106483 after 8516 LBFGS steps Proposed step size: 0.0000061118 New energy: -10089.7042436777 LBFGS step = 0.000006112 Function value and RMS = -10089.7042436777 0.0000080297 after 8517 LBFGS steps Proposed step size: 0.0000345918 New energy: -10089.7042436255 LBFGS step = 0.000034592 Function value and RMS = -10089.7042436255 0.0000077541 after 8518 LBFGS steps Proposed step size: 0.0000153644 New energy: -10089.7042435752 LBFGS step = 0.000015364 Function value and RMS = -10089.7042435752 0.0000111793 after 8519 LBFGS steps Proposed step size: 0.0000128336 New energy: -10089.7042435734 LBFGS step = 0.000012834 Function value and RMS = -10089.7042435734 0.0000094962 after 8520 LBFGS steps Proposed step size: 0.0000461737 New energy: -10089.7042436190 LBFGS step = 0.000046174 Function value and RMS = -10089.7042436190 0.0000171341 after 8521 LBFGS steps Proposed step size: 0.0000126887 New energy: -10089.7042435855 LBFGS step = 0.000012689 Function value and RMS = -10089.7042435855 0.0000096945 after 8522 LBFGS steps Proposed step size: 0.0000038747 New energy: -10089.7042436907 LBFGS step = 0.000003875 Function value and RMS = -10089.7042436907 0.0000069833 after 8523 LBFGS steps Proposed step size: 0.0000099967 New energy: -10089.7042436125 LBFGS step = 0.000009997 Function value and RMS = -10089.7042436125 0.0000065884 after 8524 LBFGS steps Proposed step size: 0.0000337807 New energy: -10089.7042436544 LBFGS step = 0.000033781 Function value and RMS = -10089.7042436544 0.0000163984 after 8525 LBFGS steps Proposed step size: 0.0000125991 New energy: -10089.7042436535 LBFGS step = 0.000012599 Function value and RMS = -10089.7042436535 0.0000085776 after 8526 LBFGS steps Proposed step size: 0.0000278676 New energy: -10089.7042436255 LBFGS step = 0.000027868 Function value and RMS = -10089.7042436255 0.0000065395 after 8527 LBFGS steps Proposed step size: 0.0000203309 New energy: -10089.7042436190 LBFGS step = 0.000020331 Function value and RMS = -10089.7042436190 0.0000078727 after 8528 LBFGS steps Proposed step size: 0.0000302466 New energy: -10089.7042435799 LBFGS step = 0.000030247 Function value and RMS = -10089.7042435799 0.0000104163 after 8529 LBFGS steps Proposed step size: 0.0000521929 New energy: -10089.7042435696 LBFGS step = 0.000052193 Function value and RMS = -10089.7042435696 0.0000260382 after 8530 LBFGS steps Proposed step size: 0.0000193397 New energy: -10089.7042436572 LBFGS step = 0.000019340 Function value and RMS = -10089.7042436572 0.0000067791 after 8531 LBFGS steps Proposed step size: 0.0000052339 New energy: -10089.7042436302 LBFGS step = 0.000005234 Function value and RMS = -10089.7042436302 0.0000060956 after 8532 LBFGS steps Proposed step size: 0.0000052583 New energy: -10089.7042436572 LBFGS step = 0.000005258 Function value and RMS = -10089.7042436572 0.0000082015 after 8533 LBFGS steps Proposed step size: 0.0000235072 New energy: -10089.7042436022 LBFGS step = 0.000023507 Function value and RMS = -10089.7042436022 0.0000120859 after 8534 LBFGS steps Proposed step size: 0.0000564628 New energy: -10089.7042436497 LBFGS step = 0.000056463 Function value and RMS = -10089.7042436497 0.0000151174 after 8535 LBFGS steps Proposed step size: 0.0000103273 New energy: -10089.7042435938 LBFGS step = 0.000010327 Function value and RMS = -10089.7042435938 0.0000067857 after 8536 LBFGS steps Proposed step size: 0.0000152868 New energy: -10089.7042435892 LBFGS step = 0.000015287 Function value and RMS = -10089.7042435892 0.0000075086 after 8537 LBFGS steps Proposed step size: 0.0000176990 New energy: -10089.7042436777 LBFGS step = 0.000017699 Function value and RMS = -10089.7042436777 0.0000089863 after 8538 LBFGS steps Proposed step size: 0.0000398298 New energy: -10089.7042435240 LBFGS step = 0.000039830 Function value and RMS = -10089.7042435240 0.0000237531 after 8539 LBFGS steps Proposed step size: 0.0000063975 New energy: -10089.7042436153 LBFGS step = 0.000006397 Function value and RMS = -10089.7042436153 0.0000078901 after 8540 LBFGS steps Proposed step size: 0.0000012088 New energy: -10089.7042435789 LBFGS step = 0.000001209 Function value and RMS = -10089.7042435789 0.0000062686 after 8541 LBFGS steps Proposed step size: 0.0000087157 New energy: -10089.7042436264 LBFGS step = 0.000008716 Function value and RMS = -10089.7042436264 0.0000082280 after 8542 LBFGS steps Proposed step size: 0.0000243302 New energy: -10089.7042436311 LBFGS step = 0.000024330 Function value and RMS = -10089.7042436311 0.0000114523 after 8543 LBFGS steps Proposed step size: 0.0000427379 New energy: -10089.7042436525 LBFGS step = 0.000042738 Function value and RMS = -10089.7042436525 0.0000124257 after 8544 LBFGS steps Proposed step size: 0.0000150932 New energy: -10089.7042436320 LBFGS step = 0.000015093 Function value and RMS = -10089.7042436320 0.0000067826 after 8545 LBFGS steps Proposed step size: 0.0000176727 New energy: -10089.7042436404 LBFGS step = 0.000017673 Function value and RMS = -10089.7042436404 0.0000080718 after 8546 LBFGS steps Proposed step size: 0.0000166025 New energy: -10089.7042435845 LBFGS step = 0.000016603 Function value and RMS = -10089.7042435845 0.0000099298 after 8547 LBFGS steps Proposed step size: 0.0000407356 New energy: -10089.7042436171 LBFGS step = 0.000040736 Function value and RMS = -10089.7042436171 0.0000148572 after 8548 LBFGS steps Proposed step size: 0.0000075614 New energy: -10089.7042436814 LBFGS step = 0.000007561 Function value and RMS = -10089.7042436814 0.0000070103 after 8549 LBFGS steps Proposed step size: 0.0000036164 New energy: -10089.7042436190 LBFGS step = 0.000003616 Function value and RMS = -10089.7042436190 0.0000073132 after 8550 LBFGS steps Proposed step size: 0.0000112289 New energy: -10089.7042436451 LBFGS step = 0.000011229 Function value and RMS = -10089.7042436451 0.0000087767 after 8551 LBFGS steps Proposed step size: 0.0000319031 New energy: -10089.7042436264 LBFGS step = 0.000031903 Function value and RMS = -10089.7042436264 0.0000180113 after 8552 LBFGS steps Proposed step size: 0.0000168921 New energy: -10089.7042436656 LBFGS step = 0.000016892 Function value and RMS = -10089.7042436656 0.0000078930 after 8553 LBFGS steps Proposed step size: 0.0000136072 New energy: -10089.7042436348 LBFGS step = 0.000013607 Function value and RMS = -10089.7042436348 0.0000063521 after 8554 LBFGS steps Proposed step size: 0.0000173338 New energy: -10089.7042435724 LBFGS step = 0.000017334 Function value and RMS = -10089.7042435724 0.0000078708 after 8555 LBFGS steps Proposed step size: 0.0000246705 New energy: -10089.7042436386 LBFGS step = 0.000024671 Function value and RMS = -10089.7042436386 0.0000106768 after 8556 LBFGS steps Proposed step size: 0.0000350075 New energy: -10089.7042436888 LBFGS step = 0.000035008 Function value and RMS = -10089.7042436888 0.0000103130 after 8557 LBFGS steps Proposed step size: 0.0000052914 New energy: -10089.7042436153 LBFGS step = 0.000005291 Function value and RMS = -10089.7042436153 0.0000066219 after 8558 LBFGS steps Proposed step size: 0.0000054250 New energy: -10089.7042436125 LBFGS step = 0.000005425 Function value and RMS = -10089.7042436125 0.0000078338 after 8559 LBFGS steps Proposed step size: 0.0000106300 New energy: -10089.7042436413 LBFGS step = 0.000010630 Function value and RMS = -10089.7042436413 0.0000089149 after 8560 LBFGS steps Proposed step size: 0.0000289033 New energy: -10089.7042436469 LBFGS step = 0.000028903 Function value and RMS = -10089.7042436469 0.0000081125 after 8561 LBFGS steps Proposed step size: 0.0000297320 New energy: -10089.7042435529 LBFGS step = 0.000029732 Function value and RMS = -10089.7042435529 0.0000141689 after 8562 LBFGS steps Proposed step size: 0.0000067915 New energy: -10089.7042436134 LBFGS step = 0.000006791 Function value and RMS = -10089.7042436134 0.0000070668 after 8563 LBFGS steps Proposed step size: 0.0000073090 New energy: -10089.7042436590 LBFGS step = 0.000007309 Function value and RMS = -10089.7042436590 0.0000063562 after 8564 LBFGS steps Proposed step size: 0.0000129155 New energy: -10089.7042436125 LBFGS step = 0.000012916 Function value and RMS = -10089.7042436125 0.0000076343 after 8565 LBFGS steps Proposed step size: 0.0000254459 New energy: -10089.7042435519 LBFGS step = 0.000025446 Function value and RMS = -10089.7042435519 0.0000159106 after 8566 LBFGS steps Proposed step size: 0.0000147896 New energy: -10089.7042436227 LBFGS step = 0.000014790 Function value and RMS = -10089.7042436227 0.0000073587 after 8567 LBFGS steps Proposed step size: 0.0000078745 New energy: -10089.7042436302 LBFGS step = 0.000007874 Function value and RMS = -10089.7042436302 0.0000060424 after 8568 LBFGS steps Proposed step size: 0.0000141964 New energy: -10089.7042436162 LBFGS step = 0.000014196 Function value and RMS = -10089.7042436162 0.0000077400 after 8569 LBFGS steps Proposed step size: 0.0000240345 New energy: -10089.7042436656 LBFGS step = 0.000024035 Function value and RMS = -10089.7042436656 0.0000146851 after 8570 LBFGS steps Proposed step size: 0.0000112842 New energy: -10089.7042436516 LBFGS step = 0.000011284 Function value and RMS = -10089.7042436516 0.0000077699 after 8571 LBFGS steps Proposed step size: 0.0000135370 New energy: -10089.7042436032 LBFGS step = 0.000013537 Function value and RMS = -10089.7042436032 0.0000061532 after 8572 LBFGS steps Proposed step size: 0.0000128202 New energy: -10089.7042435529 LBFGS step = 0.000012820 Function value and RMS = -10089.7042435529 0.0000073509 after 8573 LBFGS steps Proposed step size: 0.0000259517 New energy: -10089.7042436991 LBFGS step = 0.000025952 Function value and RMS = -10089.7042436991 0.0000141355 after 8574 LBFGS steps Proposed step size: 0.0000203079 New energy: -10089.7042436050 LBFGS step = 0.000020308 Function value and RMS = -10089.7042436050 0.0000077649 after 8575 LBFGS steps Proposed step size: 0.0000075779 New energy: -10089.7042436395 LBFGS step = 0.000007578 Function value and RMS = -10089.7042436395 0.0000062980 after 8576 LBFGS steps Proposed step size: 0.0000146506 New energy: -10089.7042435938 LBFGS step = 0.000014651 Function value and RMS = -10089.7042435938 0.0000086811 after 8577 LBFGS steps Proposed step size: 0.0000235009 New energy: -10089.7042436227 LBFGS step = 0.000023501 Function value and RMS = -10089.7042436227 0.0000151730 after 8578 LBFGS steps Proposed step size: 0.0000054640 New energy: -10089.7042436721 LBFGS step = 0.000005464 Function value and RMS = -10089.7042436721 0.0000081100 after 8579 LBFGS steps Proposed step size: 0.0000162058 New energy: -10089.7042436488 LBFGS step = 0.000016206 Function value and RMS = -10089.7042436488 0.0000064816 after 8580 LBFGS steps Proposed step size: 0.0000141457 New energy: -10089.7042436162 LBFGS step = 0.000014146 Function value and RMS = -10089.7042436162 0.0000074877 after 8581 LBFGS steps Proposed step size: 0.0000304247 New energy: -10089.7042436199 LBFGS step = 0.000030425 Function value and RMS = -10089.7042436199 0.0000108511 after 8582 LBFGS steps Proposed step size: 0.0000490823 New energy: -10089.7042436060 LBFGS step = 0.000049082 Function value and RMS = -10089.7042436060 0.0000172657 after 8583 LBFGS steps Proposed step size: 0.0000120276 New energy: -10089.7042435762 LBFGS step = 0.000012028 Function value and RMS = -10089.7042435762 0.0000058215 after 8584 LBFGS steps Proposed step size: 0.0000030852 New energy: -10089.7042436330 LBFGS step = 0.000003085 Function value and RMS = -10089.7042436330 0.0000057741 after 8585 LBFGS steps Proposed step size: 0.0000077863 New energy: -10089.7042436432 LBFGS step = 0.000007786 Function value and RMS = -10089.7042436432 0.0000078760 after 8586 LBFGS steps Proposed step size: 0.0000236924 New energy: -10089.7042436013 LBFGS step = 0.000023692 Function value and RMS = -10089.7042436013 0.0000169256 after 8587 LBFGS steps Proposed step size: 0.0000189129 New energy: -10089.7042436274 LBFGS step = 0.000018913 Function value and RMS = -10089.7042436274 0.0000075144 after 8588 LBFGS steps Proposed step size: 0.0000186925 New energy: -10089.7042436898 LBFGS step = 0.000018693 Function value and RMS = -10089.7042436898 0.0000060754 after 8589 LBFGS steps Proposed step size: 0.0000207171 New energy: -10089.7042435715 LBFGS step = 0.000020717 Function value and RMS = -10089.7042435715 0.0000074297 after 8590 LBFGS steps Proposed step size: 0.0000292564 New energy: -10089.7042436823 LBFGS step = 0.000029256 Function value and RMS = -10089.7042436823 0.0000123302 after 8591 LBFGS steps Proposed step size: 0.0000301111 New energy: -10089.7042436665 LBFGS step = 0.000030111 Function value and RMS = -10089.7042436665 0.0000092856 after 8592 LBFGS steps Proposed step size: 0.0000026717 New energy: -10089.7042436199 LBFGS step = 0.000002672 Function value and RMS = -10089.7042436199 0.0000064509 after 8593 LBFGS steps Proposed step size: 0.0000052371 New energy: -10089.7042436916 LBFGS step = 0.000005237 Function value and RMS = -10089.7042436916 0.0000096164 after 8594 LBFGS steps Proposed step size: 0.0000123975 New energy: -10089.7042436181 LBFGS step = 0.000012397 Function value and RMS = -10089.7042436181 0.0000122688 after 8595 LBFGS steps Proposed step size: 0.0000114103 New energy: -10089.7042436460 LBFGS step = 0.000011410 Function value and RMS = -10089.7042436460 0.0000083780 after 8596 LBFGS steps Proposed step size: 0.0000415141 New energy: -10089.7042436413 LBFGS step = 0.000041514 Function value and RMS = -10089.7042436413 0.0000067472 after 8597 LBFGS steps Proposed step size: 0.0000147459 New energy: -10089.7042435808 LBFGS step = 0.000014746 Function value and RMS = -10089.7042435808 0.0000086719 after 8598 LBFGS steps Proposed step size: 0.0000233392 New energy: -10089.7042436218 LBFGS step = 0.000023339 Function value and RMS = -10089.7042436218 0.0000085886 after 8599 LBFGS steps Proposed step size: 0.0000493985 New energy: -10089.7042436711 LBFGS step = 0.000049398 Function value and RMS = -10089.7042436711 0.0000297470 after 8600 LBFGS steps Proposed step size: 0.0000063940 New energy: -10089.7042436274 LBFGS step = 0.000006394 Function value and RMS = -10089.7042436274 0.0000079896 after 8601 LBFGS steps Proposed step size: 0.0000035168 New energy: -10089.7042435762 LBFGS step = 0.000003517 Function value and RMS = -10089.7042435762 0.0000053034 after 8602 LBFGS steps Proposed step size: 0.0000100521 New energy: -10089.7042436171 LBFGS step = 0.000010052 Function value and RMS = -10089.7042436171 0.0000073292 after 8603 LBFGS steps Proposed step size: 0.0000225226 New energy: -10089.7042436758 LBFGS step = 0.000022523 Function value and RMS = -10089.7042436758 0.0000093425 after 8604 LBFGS steps Proposed step size: 0.0000564720 New energy: -10089.7042436786 LBFGS step = 0.000056472 Function value and RMS = -10089.7042436786 0.0000164590 after 8605 LBFGS steps Proposed step size: 0.0000070611 New energy: -10089.7042437140 LBFGS step = 0.000007061 Function value and RMS = -10089.7042437140 0.0000064931 after 8606 LBFGS steps Proposed step size: 0.0000056398 New energy: -10089.7042436572 LBFGS step = 0.000005640 Function value and RMS = -10089.7042436572 0.0000068600 after 8607 LBFGS steps Proposed step size: 0.0000153387 New energy: -10089.7042436646 LBFGS step = 0.000015339 Function value and RMS = -10089.7042436646 0.0000085705 after 8608 LBFGS steps Proposed step size: 0.0000360987 New energy: -10089.7042436926 LBFGS step = 0.000036099 Function value and RMS = -10089.7042436926 0.0000223558 after 8609 LBFGS steps Proposed step size: 0.0000050651 New energy: -10089.7042436562 LBFGS step = 0.000005065 Function value and RMS = -10089.7042436562 0.0000075042 after 8610 LBFGS steps Proposed step size: 0.0000068282 New energy: -10089.7042436395 LBFGS step = 0.000006828 Function value and RMS = -10089.7042436395 0.0000056466 after 8611 LBFGS steps Proposed step size: 0.0000165422 New energy: -10089.7042436125 LBFGS step = 0.000016542 Function value and RMS = -10089.7042436125 0.0000073794 after 8612 LBFGS steps Proposed step size: 0.0000264409 New energy: -10089.7042437103 LBFGS step = 0.000026441 Function value and RMS = -10089.7042437103 0.0000091420 after 8613 LBFGS steps Proposed step size: 0.0000620810 New energy: -10089.7042436814 LBFGS step = 0.000062081 Function value and RMS = -10089.7042436814 0.0000231838 after 8614 LBFGS steps Proposed step size: 0.0000096074 New energy: -10089.7042436600 LBFGS step = 0.000009607 Function value and RMS = -10089.7042436600 0.0000062526 after 8615 LBFGS steps Proposed step size: 0.0000015193 New energy: -10089.7042436507 LBFGS step = 0.000001519 Function value and RMS = -10089.7042436507 0.0000056945 after 8616 LBFGS steps Proposed step size: 0.0000098762 New energy: -10089.7042436451 LBFGS step = 0.000009876 Function value and RMS = -10089.7042436451 0.0000075007 after 8617 LBFGS steps Proposed step size: 0.0000251792 New energy: -10089.7042437121 LBFGS step = 0.000025179 Function value and RMS = -10089.7042437121 0.0000127092 after 8618 LBFGS steps Proposed step size: 0.0000396463 New energy: -10089.7042436646 LBFGS step = 0.000039646 Function value and RMS = -10089.7042436646 0.0000093221 after 8619 LBFGS steps Proposed step size: 0.0000131262 New energy: -10089.7042437242 LBFGS step = 0.000013126 Function value and RMS = -10089.7042437242 0.0000061084 after 8620 LBFGS steps Proposed step size: 0.0000237931 New energy: -10089.7042437484 LBFGS step = 0.000023793 Function value and RMS = -10089.7042437484 0.0000082661 after 8621 LBFGS steps Proposed step size: 0.0000193737 New energy: -10089.7042436097 LBFGS step = 0.000019374 Function value and RMS = -10089.7042436097 0.0000115519 after 8622 LBFGS steps Proposed step size: 0.0000158390 New energy: -10089.7042436646 LBFGS step = 0.000015839 Function value and RMS = -10089.7042436646 0.0000088861 after 8623 LBFGS steps Proposed step size: 0.0000350449 New energy: -10089.7042436441 LBFGS step = 0.000035045 Function value and RMS = -10089.7042436441 0.0000123644 after 8624 LBFGS steps Proposed step size: 0.0000176669 New energy: -10089.7042436823 LBFGS step = 0.000017667 Function value and RMS = -10089.7042436823 0.0000103407 after 8625 LBFGS steps Proposed step size: 0.0000007845 New energy: -10089.7042437000 LBFGS step = 0.000000784 Function value and RMS = -10089.7042437000 0.0000078298 after 8626 LBFGS steps Proposed step size: 0.0000255444 New energy: -10089.7042436311 LBFGS step = 0.000025544 Function value and RMS = -10089.7042436311 0.0000072356 after 8627 LBFGS steps Proposed step size: 0.0000283752 New energy: -10089.7042436292 LBFGS step = 0.000028375 Function value and RMS = -10089.7042436292 0.0000146924 after 8628 LBFGS steps Proposed step size: 0.0000092057 New energy: -10089.7042436628 LBFGS step = 0.000009206 Function value and RMS = -10089.7042436628 0.0000083770 after 8629 LBFGS steps Proposed step size: 0.0000248168 New energy: -10089.7042436209 LBFGS step = 0.000024817 Function value and RMS = -10089.7042436209 0.0000064851 after 8630 LBFGS steps Proposed step size: 0.0000190678 New energy: -10089.7042436907 LBFGS step = 0.000019068 Function value and RMS = -10089.7042436907 0.0000077246 after 8631 LBFGS steps Proposed step size: 0.0000312978 New energy: -10089.7042436609 LBFGS step = 0.000031298 Function value and RMS = -10089.7042436609 0.0000087955 after 8632 LBFGS steps Proposed step size: 0.0000601361 New energy: -10089.7042436209 LBFGS step = 0.000060136 Function value and RMS = -10089.7042436209 0.0000449981 after 8633 LBFGS steps Proposed step size: 0.0000240452 New energy: -10089.7042436590 LBFGS step = 0.000024045 Function value and RMS = -10089.7042436590 0.0000067786 after 8634 LBFGS steps Proposed step size: 0.0000011326 New energy: -10089.7042436833 LBFGS step = 0.000001133 Function value and RMS = -10089.7042436833 0.0000052099 after 8635 LBFGS steps Proposed step size: 0.0000098215 New energy: -10089.7042436106 LBFGS step = 0.000009822 Function value and RMS = -10089.7042436106 0.0000066514 after 8636 LBFGS steps Proposed step size: 0.0000198490 New energy: -10089.7042435817 LBFGS step = 0.000019849 Function value and RMS = -10089.7042435817 0.0000135308 after 8637 LBFGS steps Proposed step size: 0.0000148597 New energy: -10089.7042436404 LBFGS step = 0.000014860 Function value and RMS = -10089.7042436404 0.0000076480 after 8638 LBFGS steps Proposed step size: 0.0000251824 New energy: -10089.7042436339 LBFGS step = 0.000025182 Function value and RMS = -10089.7042436339 0.0000055711 after 8639 LBFGS steps Proposed step size: 0.0000182230 New energy: -10089.7042436916 LBFGS step = 0.000018223 Function value and RMS = -10089.7042436916 0.0000069651 after 8640 LBFGS steps Proposed step size: 0.0000367991 New energy: -10089.7042436609 LBFGS step = 0.000036799 Function value and RMS = -10089.7042436609 0.0000145306 after 8641 LBFGS steps Proposed step size: 0.0000039504 New energy: -10089.7042436721 LBFGS step = 0.000003950 Function value and RMS = -10089.7042436721 0.0000063451 after 8642 LBFGS steps Proposed step size: 0.0000013046 New energy: -10089.7042436404 LBFGS step = 0.000001305 Function value and RMS = -10089.7042436404 0.0000059984 after 8643 LBFGS steps Proposed step size: 0.0000076552 New energy: -10089.7042436823 LBFGS step = 0.000007655 Function value and RMS = -10089.7042436823 0.0000070670 after 8644 LBFGS steps Proposed step size: 0.0000234885 New energy: -10089.7042436125 LBFGS step = 0.000023489 Function value and RMS = -10089.7042436125 0.0000096733 after 8645 LBFGS steps Proposed step size: 0.0000464141 New energy: -10089.7042436767 LBFGS step = 0.000046414 Function value and RMS = -10089.7042436767 0.0000133488 after 8646 LBFGS steps Proposed step size: 0.0000023435 New energy: -10089.7042436628 LBFGS step = 0.000002343 Function value and RMS = -10089.7042436628 0.0000055074 after 8647 LBFGS steps Proposed step size: 0.0000065335 New energy: -10089.7042436888 LBFGS step = 0.000006533 Function value and RMS = -10089.7042436888 0.0000058462 after 8648 LBFGS steps Proposed step size: 0.0000132133 New energy: -10089.7042436888 LBFGS step = 0.000013213 Function value and RMS = -10089.7042436888 0.0000072415 after 8649 LBFGS steps Proposed step size: 0.0000290767 New energy: -10089.7042436656 LBFGS step = 0.000029077 Function value and RMS = -10089.7042436656 0.0000166415 after 8650 LBFGS steps Proposed step size: 0.0000140860 New energy: -10089.7042436693 LBFGS step = 0.000014086 Function value and RMS = -10089.7042436693 0.0000064774 after 8651 LBFGS steps Proposed step size: 0.0000053216 New energy: -10089.7042436376 LBFGS step = 0.000005322 Function value and RMS = -10089.7042436376 0.0000050488 after 8652 LBFGS steps Proposed step size: 0.0000087674 New energy: -10089.7042436544 LBFGS step = 0.000008767 Function value and RMS = -10089.7042436544 0.0000064995 after 8653 LBFGS steps Proposed step size: 0.0000168735 New energy: -10089.7042436367 LBFGS step = 0.000016874 Function value and RMS = -10089.7042436367 0.0000100839 after 8654 LBFGS steps Proposed step size: 0.0000159553 New energy: -10089.7042436581 LBFGS step = 0.000015955 Function value and RMS = -10089.7042436581 0.0000065661 after 8655 LBFGS steps Proposed step size: 0.0000096028 New energy: -10089.7042436255 LBFGS step = 0.000009603 Function value and RMS = -10089.7042436255 0.0000051961 after 8656 LBFGS steps Proposed step size: 0.0000162308 New energy: -10089.7042436646 LBFGS step = 0.000016231 Function value and RMS = -10089.7042436646 0.0000093984 after 8657 LBFGS steps Proposed step size: 0.0000093092 New energy: -10089.7042436786 LBFGS step = 0.000009309 Function value and RMS = -10089.7042436786 0.0000076753 after 8658 LBFGS steps Proposed step size: 0.0000073365 New energy: -10089.7042436618 LBFGS step = 0.000007336 Function value and RMS = -10089.7042436618 0.0000066494 after 8659 LBFGS steps Proposed step size: 0.0000194970 New energy: -10089.7042435883 LBFGS step = 0.000019497 Function value and RMS = -10089.7042435883 0.0000092053 after 8660 LBFGS steps Proposed step size: 0.0000131716 New energy: -10089.7042436739 LBFGS step = 0.000013172 Function value and RMS = -10089.7042436739 0.0000088742 after 8661 LBFGS steps Proposed step size: 0.0000028805 New energy: -10089.7042436637 LBFGS step = 0.000002880 Function value and RMS = -10089.7042436637 0.0000064515 after 8662 LBFGS steps Proposed step size: 0.0000165988 New energy: -10089.7042436041 LBFGS step = 0.000016599 Function value and RMS = -10089.7042436041 0.0000061240 after 8663 LBFGS steps Proposed step size: 0.0000127442 New energy: -10089.7042436618 LBFGS step = 0.000012744 Function value and RMS = -10089.7042436618 0.0000088101 after 8664 LBFGS steps Proposed step size: 0.0000131556 New energy: -10089.7042436851 LBFGS step = 0.000013156 Function value and RMS = -10089.7042436851 0.0000069113 after 8665 LBFGS steps Proposed step size: 0.0000220966 New energy: -10089.7042436618 LBFGS step = 0.000022097 Function value and RMS = -10089.7042436618 0.0000081921 after 8666 LBFGS steps Proposed step size: 0.0000141793 New energy: -10089.7042436898 LBFGS step = 0.000014179 Function value and RMS = -10089.7042436898 0.0000100900 after 8667 LBFGS steps Proposed step size: 0.0000036869 New energy: -10089.7042436507 LBFGS step = 0.000003687 Function value and RMS = -10089.7042436507 0.0000055564 after 8668 LBFGS steps Proposed step size: 0.0000013066 New energy: -10089.7042436115 LBFGS step = 0.000001307 Function value and RMS = -10089.7042436115 0.0000048866 after 8669 LBFGS steps Proposed step size: 0.0000052318 New energy: -10089.7042436767 LBFGS step = 0.000005232 Function value and RMS = -10089.7042436767 0.0000060402 after 8670 LBFGS steps Proposed step size: 0.0000147408 New energy: -10089.7042436255 LBFGS step = 0.000014741 Function value and RMS = -10089.7042436255 0.0000104615 after 8671 LBFGS steps Proposed step size: 0.0000213326 New energy: -10089.7042435789 LBFGS step = 0.000021333 Function value and RMS = -10089.7042435789 0.0000062994 after 8672 LBFGS steps Proposed step size: 0.0000077729 New energy: -10089.7042436684 LBFGS step = 0.000007773 Function value and RMS = -10089.7042436684 0.0000046439 after 8673 LBFGS steps Proposed step size: 0.0000133599 New energy: -10089.7042436758 LBFGS step = 0.000013360 Function value and RMS = -10089.7042436758 0.0000069984 after 8674 LBFGS steps Proposed step size: 0.0000086291 New energy: -10089.7042436898 LBFGS step = 0.000008629 Function value and RMS = -10089.7042436898 0.0000082524 after 8675 LBFGS steps Proposed step size: 0.0000043351 New energy: -10089.7042436646 LBFGS step = 0.000004335 Function value and RMS = -10089.7042436646 0.0000064872 after 8676 LBFGS steps Proposed step size: 0.0000165587 New energy: -10089.7042436535 LBFGS step = 0.000016559 Function value and RMS = -10089.7042436535 0.0000093956 after 8677 LBFGS steps Proposed step size: 0.0000073493 New energy: -10089.7042437447 LBFGS step = 0.000007349 Function value and RMS = -10089.7042437447 0.0000076496 after 8678 LBFGS steps Proposed step size: 0.0000030543 New energy: -10089.7042436413 LBFGS step = 0.000003054 Function value and RMS = -10089.7042436413 0.0000059259 after 8679 LBFGS steps Proposed step size: 0.0000245277 New energy: -10089.7042436218 LBFGS step = 0.000024528 Function value and RMS = -10089.7042436218 0.0000064153 after 8680 LBFGS steps Proposed step size: 0.0000093056 New energy: -10089.7042436823 LBFGS step = 0.000009306 Function value and RMS = -10089.7042436823 0.0000084510 after 8681 LBFGS steps Proposed step size: 0.0000108597 New energy: -10089.7042436507 LBFGS step = 0.000010860 Function value and RMS = -10089.7042436507 0.0000066547 after 8682 LBFGS steps Proposed step size: 0.0000154015 New energy: -10089.7042436404 LBFGS step = 0.000015402 Function value and RMS = -10089.7042436404 0.0000112678 after 8683 LBFGS steps Proposed step size: 0.0000039745 New energy: -10089.7042436749 LBFGS step = 0.000003974 Function value and RMS = -10089.7042436749 0.0000063346 after 8684 LBFGS steps Proposed step size: 0.0000038403 New energy: -10089.7042436730 LBFGS step = 0.000003840 Function value and RMS = -10089.7042436730 0.0000059819 after 8685 LBFGS steps Proposed step size: 0.0000151315 New energy: -10089.7042436693 LBFGS step = 0.000015132 Function value and RMS = -10089.7042436693 0.0000066451 after 8686 LBFGS steps Proposed step size: 0.0000204025 New energy: -10089.7042436991 LBFGS step = 0.000020403 Function value and RMS = -10089.7042436991 0.0000153459 after 8687 LBFGS steps Proposed step size: 0.0000068102 New energy: -10089.7042436693 LBFGS step = 0.000006810 Function value and RMS = -10089.7042436693 0.0000067141 after 8688 LBFGS steps Proposed step size: 0.0000090187 New energy: -10089.7042437084 LBFGS step = 0.000009019 Function value and RMS = -10089.7042437084 0.0000047959 after 8689 LBFGS steps Proposed step size: 0.0000117496 New energy: -10089.7042436888 LBFGS step = 0.000011750 Function value and RMS = -10089.7042436888 0.0000059280 after 8690 LBFGS steps Proposed step size: 0.0000178774 New energy: -10089.7042435771 LBFGS step = 0.000017877 Function value and RMS = -10089.7042435771 0.0000064308 after 8691 LBFGS steps Proposed step size: 0.0000415071 New energy: -10089.7042436656 LBFGS step = 0.000041507 Function value and RMS = -10089.7042436656 0.0000251999 after 8692 LBFGS steps Proposed step size: 0.0000048276 New energy: -10089.7042437214 LBFGS step = 0.000004828 Function value and RMS = -10089.7042437214 0.0000050353 after 8693 LBFGS steps Proposed step size: 0.0000004272 New energy: -10089.7042436535 LBFGS step = 0.000000427 Function value and RMS = -10089.7042436535 0.0000039515 after 8694 LBFGS steps Proposed step size: 0.0000101425 New energy: -10089.7042436358 LBFGS step = 0.000010143 Function value and RMS = -10089.7042436358 0.0000051559 after 8695 LBFGS steps Proposed step size: 0.0000155923 New energy: -10089.7042436916 LBFGS step = 0.000015592 Function value and RMS = -10089.7042436916 0.0000106411 after 8696 LBFGS steps Proposed step size: 0.0000131820 New energy: -10089.7042436767 LBFGS step = 0.000013182 Function value and RMS = -10089.7042436767 0.0000055893 after 8697 LBFGS steps Proposed step size: 0.0000134211 New energy: -10089.7042436413 LBFGS step = 0.000013421 Function value and RMS = -10089.7042436413 0.0000043382 after 8698 LBFGS steps Proposed step size: 0.0000108475 New energy: -10089.7042436516 LBFGS step = 0.000010847 Function value and RMS = -10089.7042436516 0.0000056859 after 8699 LBFGS steps Proposed step size: 0.0000190368 New energy: -10089.7042436469 LBFGS step = 0.000019037 Function value and RMS = -10089.7042436469 0.0000103227 after 8700 LBFGS steps Proposed step size: 0.0000048891 New energy: -10089.7042436562 LBFGS step = 0.000004889 Function value and RMS = -10089.7042436562 0.0000052259 after 8701 LBFGS steps Proposed step size: 0.0000035600 New energy: -10089.7042436143 LBFGS step = 0.000003560 Function value and RMS = -10089.7042436143 0.0000048941 after 8702 LBFGS steps Proposed step size: 0.0000075400 New energy: -10089.7042436618 LBFGS step = 0.000007540 Function value and RMS = -10089.7042436618 0.0000056529 after 8703 LBFGS steps Proposed step size: 0.0000194644 New energy: -10089.7042436395 LBFGS step = 0.000019464 Function value and RMS = -10089.7042436395 0.0000119321 after 8704 LBFGS steps Proposed step size: 0.0000125330 New energy: -10089.7042435817 LBFGS step = 0.000012533 Function value and RMS = -10089.7042435817 0.0000054065 after 8705 LBFGS steps Proposed step size: 0.0000106505 New energy: -10089.7042436767 LBFGS step = 0.000010651 Function value and RMS = -10089.7042436767 0.0000047713 after 8706 LBFGS steps Proposed step size: 0.0000138278 New energy: -10089.7042436693 LBFGS step = 0.000013828 Function value and RMS = -10089.7042436693 0.0000057100 after 8707 LBFGS steps Proposed step size: 0.0000236922 New energy: -10089.7042436488 LBFGS step = 0.000023692 Function value and RMS = -10089.7042436488 0.0000130281 after 8708 LBFGS steps Proposed step size: 0.0000060200 New energy: -10089.7042436823 LBFGS step = 0.000006020 Function value and RMS = -10089.7042436823 0.0000058711 after 8709 LBFGS steps Proposed step size: 0.0000036914 New energy: -10089.7042436637 LBFGS step = 0.000003691 Function value and RMS = -10089.7042436637 0.0000046051 after 8710 LBFGS steps Proposed step size: 0.0000074534 New energy: -10089.7042436088 LBFGS step = 0.000007453 Function value and RMS = -10089.7042436088 0.0000057436 after 8711 LBFGS steps Proposed step size: 0.0000158241 New energy: -10089.7042436544 LBFGS step = 0.000015824 Function value and RMS = -10089.7042436544 0.0000084534 after 8712 LBFGS steps Proposed step size: 0.0000232139 New energy: -10089.7042436376 LBFGS step = 0.000023214 Function value and RMS = -10089.7042436376 0.0000069659 after 8713 LBFGS steps Proposed step size: 0.0000082268 New energy: -10089.7042436842 LBFGS step = 0.000008227 Function value and RMS = -10089.7042436842 0.0000049599 after 8714 LBFGS steps Proposed step size: 0.0000124052 New energy: -10089.7042436367 LBFGS step = 0.000012405 Function value and RMS = -10089.7042436367 0.0000065134 after 8715 LBFGS steps Proposed step size: 0.0000130056 New energy: -10089.7042436823 LBFGS step = 0.000013006 Function value and RMS = -10089.7042436823 0.0000091322 after 8716 LBFGS steps Proposed step size: 0.0000115206 New energy: -10089.7042437177 LBFGS step = 0.000011521 Function value and RMS = -10089.7042437177 0.0000066516 after 8717 LBFGS steps Proposed step size: 0.0000228373 New energy: -10089.7042436283 LBFGS step = 0.000022837 Function value and RMS = -10089.7042436283 0.0000076779 after 8718 LBFGS steps Proposed step size: 0.0000094240 New energy: -10089.7042436376 LBFGS step = 0.000009424 Function value and RMS = -10089.7042436376 0.0000073489 after 8719 LBFGS steps Proposed step size: 0.0000048780 New energy: -10089.7042437447 LBFGS step = 0.000004878 Function value and RMS = -10089.7042437447 0.0000061965 after 8720 LBFGS steps Proposed step size: 0.0000256787 New energy: -10089.7042436814 LBFGS step = 0.000025679 Function value and RMS = -10089.7042436814 0.0000115995 after 8721 LBFGS steps Proposed step size: 0.0000103231 New energy: -10089.7042437261 LBFGS step = 0.000010323 Function value and RMS = -10089.7042437261 0.0000073755 after 8722 LBFGS steps Proposed step size: 0.0000011521 New energy: -10089.7042436609 LBFGS step = 0.000001152 Function value and RMS = -10089.7042436609 0.0000053371 after 8723 LBFGS steps Proposed step size: 0.0000134087 New energy: -10089.7042436050 LBFGS step = 0.000013409 Function value and RMS = -10089.7042436050 0.0000045096 after 8724 LBFGS steps Proposed step size: 0.0000158852 New energy: -10089.7042437159 LBFGS step = 0.000015885 Function value and RMS = -10089.7042437159 0.0000096832 after 8725 LBFGS steps Proposed step size: 0.0000070436 New energy: -10089.7042435929 LBFGS step = 0.000007044 Function value and RMS = -10089.7042435929 0.0000058084 after 8726 LBFGS steps Proposed step size: 0.0000117681 New energy: -10089.7042436143 LBFGS step = 0.000011768 Function value and RMS = -10089.7042436143 0.0000044601 after 8727 LBFGS steps Proposed step size: 0.0000083227 New energy: -10089.7042436292 LBFGS step = 0.000008323 Function value and RMS = -10089.7042436292 0.0000053852 after 8728 LBFGS steps Proposed step size: 0.0000165091 New energy: -10089.7042436628 LBFGS step = 0.000016509 Function value and RMS = -10089.7042436628 0.0000113625 after 8729 LBFGS steps Proposed step size: 0.0000036055 New energy: -10089.7042436693 LBFGS step = 0.000003605 Function value and RMS = -10089.7042436693 0.0000048270 after 8730 LBFGS steps Proposed step size: 0.0000005974 New energy: -10089.7042437121 LBFGS step = 0.000000597 Function value and RMS = -10089.7042437121 0.0000042752 after 8731 LBFGS steps Proposed step size: 0.0000045331 New energy: -10089.7042436972 LBFGS step = 0.000004533 Function value and RMS = -10089.7042436972 0.0000052778 after 8732 LBFGS steps Proposed step size: 0.0000111216 New energy: -10089.7042436302 LBFGS step = 0.000011122 Function value and RMS = -10089.7042436302 0.0000091812 after 8733 LBFGS steps Proposed step size: 0.0000100322 New energy: -10089.7042436954 LBFGS step = 0.000010032 Function value and RMS = -10089.7042436954 0.0000051694 after 8734 LBFGS steps Proposed step size: 0.0000094118 New energy: -10089.7042436264 LBFGS step = 0.000009412 Function value and RMS = -10089.7042436264 0.0000041074 after 8735 LBFGS steps Proposed step size: 0.0000105020 New energy: -10089.7042436134 LBFGS step = 0.000010502 Function value and RMS = -10089.7042436134 0.0000057062 after 8736 LBFGS steps Proposed step size: 0.0000111653 New energy: -10089.7042436544 LBFGS step = 0.000011165 Function value and RMS = -10089.7042436544 0.0000084941 after 8737 LBFGS steps Proposed step size: 0.0000036192 New energy: -10089.7042436199 LBFGS step = 0.000003619 Function value and RMS = -10089.7042436199 0.0000052306 after 8738 LBFGS steps Proposed step size: 0.0000040279 New energy: -10089.7042436861 LBFGS step = 0.000004028 Function value and RMS = -10089.7042436861 0.0000047110 after 8739 LBFGS steps Proposed step size: 0.0000049960 New energy: -10089.7042436460 LBFGS step = 0.000004996 Function value and RMS = -10089.7042436460 0.0000055651 after 8740 LBFGS steps Proposed step size: 0.0000146444 New energy: -10089.7042436823 LBFGS step = 0.000014644 Function value and RMS = -10089.7042436823 0.0000078291 after 8741 LBFGS steps Proposed step size: 0.0000098716 New energy: -10089.7042436935 LBFGS step = 0.000009872 Function value and RMS = -10089.7042436935 0.0000054788 after 8742 LBFGS steps Proposed step size: 0.0000062471 New energy: -10089.7042436954 LBFGS step = 0.000006247 Function value and RMS = -10089.7042436954 0.0000045791 after 8743 LBFGS steps Proposed step size: 0.0000076528 New energy: -10089.7042436386 LBFGS step = 0.000007653 Function value and RMS = -10089.7042436386 0.0000052425 after 8744 LBFGS steps Proposed step size: 0.0000108328 New energy: -10089.7042436684 LBFGS step = 0.000010833 Function value and RMS = -10089.7042436684 0.0000086730 after 8745 LBFGS steps Proposed step size: 0.0000045005 New energy: -10089.7042436125 LBFGS step = 0.000004501 Function value and RMS = -10089.7042436125 0.0000048966 after 8746 LBFGS steps Proposed step size: 0.0000050093 New energy: -10089.7042436544 LBFGS step = 0.000005009 Function value and RMS = -10089.7042436544 0.0000044856 after 8747 LBFGS steps Proposed step size: 0.0000068912 New energy: -10089.7042436628 LBFGS step = 0.000006891 Function value and RMS = -10089.7042436628 0.0000055773 after 8748 LBFGS steps Proposed step size: 0.0000177602 New energy: -10089.7042436050 LBFGS step = 0.000017760 Function value and RMS = -10089.7042436050 0.0000099029 after 8749 LBFGS steps Proposed step size: 0.0000059491 New energy: -10089.7042437131 LBFGS step = 0.000005949 Function value and RMS = -10089.7042437131 0.0000046386 after 8750 LBFGS steps Proposed step size: 0.0000043590 New energy: -10089.7042436553 LBFGS step = 0.000004359 Function value and RMS = -10089.7042436553 0.0000043234 after 8751 LBFGS steps Proposed step size: 0.0000083646 New energy: -10089.7042436842 LBFGS step = 0.000008365 Function value and RMS = -10089.7042436842 0.0000050521 after 8752 LBFGS steps Proposed step size: 0.0000166461 New energy: -10089.7042436497 LBFGS step = 0.000016646 Function value and RMS = -10089.7042436497 0.0000103196 after 8753 LBFGS steps Proposed step size: 0.0000093610 New energy: -10089.7042436264 LBFGS step = 0.000009361 Function value and RMS = -10089.7042436264 0.0000048390 after 8754 LBFGS steps Proposed step size: 0.0000038510 New energy: -10089.7042436367 LBFGS step = 0.000003851 Function value and RMS = -10089.7042436367 0.0000040001 after 8755 LBFGS steps Proposed step size: 0.0000072328 New energy: -10089.7042436488 LBFGS step = 0.000007233 Function value and RMS = -10089.7042436488 0.0000048883 after 8756 LBFGS steps Proposed step size: 0.0000129814 New energy: -10089.7042436628 LBFGS step = 0.000012981 Function value and RMS = -10089.7042436628 0.0000098272 after 8757 LBFGS steps Proposed step size: 0.0000061708 New energy: -10089.7042436283 LBFGS step = 0.000006171 Function value and RMS = -10089.7042436283 0.0000052310 after 8758 LBFGS steps Proposed step size: 0.0000080976 New energy: -10089.7042437112 LBFGS step = 0.000008098 Function value and RMS = -10089.7042437112 0.0000040386 after 8759 LBFGS steps Proposed step size: 0.0000081012 New energy: -10089.7042436646 LBFGS step = 0.000008101 Function value and RMS = -10089.7042436646 0.0000048952 after 8760 LBFGS steps Proposed step size: 0.0000168252 New energy: -10089.7042436181 LBFGS step = 0.000016825 Function value and RMS = -10089.7042436181 0.0000092283 after 8761 LBFGS steps Proposed step size: 0.0000106558 New energy: -10089.7042436628 LBFGS step = 0.000010656 Function value and RMS = -10089.7042436628 0.0000047852 after 8762 LBFGS steps Proposed step size: 0.0000040159 New energy: -10089.7042436758 LBFGS step = 0.000004016 Function value and RMS = -10089.7042436758 0.0000038470 after 8763 LBFGS steps Proposed step size: 0.0000072186 New energy: -10089.7042436283 LBFGS step = 0.000007219 Function value and RMS = -10089.7042436283 0.0000049981 after 8764 LBFGS steps Proposed step size: 0.0000121170 New energy: -10089.7042436404 LBFGS step = 0.000012117 Function value and RMS = -10089.7042436404 0.0000088898 after 8765 LBFGS steps Proposed step size: 0.0000056663 New energy: -10089.7042436292 LBFGS step = 0.000005666 Function value and RMS = -10089.7042436292 0.0000051881 after 8766 LBFGS steps Proposed step size: 0.0000097241 New energy: -10089.7042436227 LBFGS step = 0.000009724 Function value and RMS = -10089.7042436227 0.0000040599 after 8767 LBFGS steps Proposed step size: 0.0000075560 New energy: -10089.7042436507 LBFGS step = 0.000007556 Function value and RMS = -10089.7042436507 0.0000047295 after 8768 LBFGS steps Proposed step size: 0.0000174652 New energy: -10089.7042437363 LBFGS step = 0.000017465 Function value and RMS = -10089.7042437363 0.0000092233 after 8769 LBFGS steps Proposed step size: 0.0000098826 New energy: -10089.7042436991 LBFGS step = 0.000009883 Function value and RMS = -10089.7042436991 0.0000050594 after 8770 LBFGS steps Proposed step size: 0.0000021126 New energy: -10089.7042437242 LBFGS step = 0.000002113 Function value and RMS = -10089.7042437242 0.0000040478 after 8771 LBFGS steps Proposed step size: 0.0000055719 New energy: -10089.7042436404 LBFGS step = 0.000005572 Function value and RMS = -10089.7042436404 0.0000051194 after 8772 LBFGS steps Proposed step size: 0.0000104974 New energy: -10089.7042436618 LBFGS step = 0.000010497 Function value and RMS = -10089.7042436618 0.0000076778 after 8773 LBFGS steps Proposed step size: 0.0000056475 New energy: -10089.7042435911 LBFGS step = 0.000005647 Function value and RMS = -10089.7042435911 0.0000048591 after 8774 LBFGS steps Proposed step size: 0.0000128918 New energy: -10089.7042436386 LBFGS step = 0.000012892 Function value and RMS = -10089.7042436386 0.0000040574 after 8775 LBFGS steps Proposed step size: 0.0000078684 New energy: -10089.7042437419 LBFGS step = 0.000007868 Function value and RMS = -10089.7042437419 0.0000051873 after 8776 LBFGS steps Proposed step size: 0.0000149620 New energy: -10089.7042437159 LBFGS step = 0.000014962 Function value and RMS = -10089.7042437159 0.0000049669 after 8777 LBFGS steps Proposed step size: 0.0000121847 New energy: -10089.7042437121 LBFGS step = 0.000012185 Function value and RMS = -10089.7042437121 0.0000077416 after 8778 LBFGS steps Proposed step size: 0.0000057176 New energy: -10089.7042437438 LBFGS step = 0.000005718 Function value and RMS = -10089.7042437438 0.0000044181 after 8779 LBFGS steps Proposed step size: 0.0000029005 New energy: -10089.7042436218 LBFGS step = 0.000002901 Function value and RMS = -10089.7042436218 0.0000040560 after 8780 LBFGS steps Proposed step size: 0.0000058201 New energy: -10089.7042436767 LBFGS step = 0.000005820 Function value and RMS = -10089.7042436767 0.0000053791 after 8781 LBFGS steps Proposed step size: 0.0000122756 New energy: -10089.7042436842 LBFGS step = 0.000012276 Function value and RMS = -10089.7042436842 0.0000054085 after 8782 LBFGS steps Proposed step size: 0.0000097181 New energy: -10089.7042436823 LBFGS step = 0.000009718 Function value and RMS = -10089.7042436823 0.0000041842 after 8783 LBFGS steps Proposed step size: 0.0000153579 New energy: -10089.7042436870 LBFGS step = 0.000015358 Function value and RMS = -10089.7042436870 0.0000057044 after 8784 LBFGS steps Proposed step size: 0.0000070921 New energy: -10089.7042436786 LBFGS step = 0.000007092 Function value and RMS = -10089.7042436786 0.0000054080 after 8785 LBFGS steps Proposed step size: 0.0000023764 New energy: -10089.7042436609 LBFGS step = 0.000002376 Function value and RMS = -10089.7042436609 0.0000043967 after 8786 LBFGS steps Proposed step size: 0.0000076527 New energy: -10089.7042436935 LBFGS step = 0.000007653 Function value and RMS = -10089.7042436935 0.0000062750 after 8787 LBFGS steps Proposed step size: 0.0000066903 New energy: -10089.7042436739 LBFGS step = 0.000006690 Function value and RMS = -10089.7042436739 0.0000058353 after 8788 LBFGS steps Proposed step size: 0.0000044367 New energy: -10089.7042435594 LBFGS step = 0.000004437 Function value and RMS = -10089.7042435594 0.0000047577 after 8789 LBFGS steps Proposed step size: 0.0000179975 New energy: -10089.7042436618 LBFGS step = 0.000017998 Function value and RMS = -10089.7042436618 0.0000065434 after 8790 LBFGS steps Proposed step size: 0.0000112423 New energy: -10089.7042436888 LBFGS step = 0.000011242 Function value and RMS = -10089.7042436888 0.0000069277 after 8791 LBFGS steps Proposed step size: 0.0000010563 New energy: -10089.7042436674 LBFGS step = 0.000001056 Function value and RMS = -10089.7042436674 0.0000047615 after 8792 LBFGS steps Proposed step size: 0.0000085441 New energy: -10089.7042436721 LBFGS step = 0.000008544 Function value and RMS = -10089.7042436721 0.0000041571 after 8793 LBFGS steps Proposed step size: 0.0000080326 New energy: -10089.7042436292 LBFGS step = 0.000008033 Function value and RMS = -10089.7042436292 0.0000049677 after 8794 LBFGS steps Proposed step size: 0.0000242289 New energy: -10089.7042436376 LBFGS step = 0.000024229 Function value and RMS = -10089.7042436376 0.0000070072 after 8795 LBFGS steps Proposed step size: 0.0000088590 New energy: -10089.7042436311 LBFGS step = 0.000008859 Function value and RMS = -10089.7042436311 0.0000061165 after 8796 LBFGS steps Proposed step size: 0.0000019727 New energy: -10089.7042436320 LBFGS step = 0.000001973 Function value and RMS = -10089.7042436320 0.0000049220 after 8797 LBFGS steps Proposed step size: 0.0000066930 New energy: -10089.7042436637 LBFGS step = 0.000006693 Function value and RMS = -10089.7042436637 0.0000045154 after 8798 LBFGS steps Proposed step size: 0.0000123732 New energy: -10089.7042436944 LBFGS step = 0.000012373 Function value and RMS = -10089.7042436944 0.0000084431 after 8799 LBFGS steps Proposed step size: 0.0000063003 New energy: -10089.7042436833 LBFGS step = 0.000006300 Function value and RMS = -10089.7042436833 0.0000048122 after 8800 LBFGS steps Proposed step size: 0.0000088599 New energy: -10089.7042436739 LBFGS step = 0.000008860 Function value and RMS = -10089.7042436739 0.0000039073 after 8801 LBFGS steps Proposed step size: 0.0000069417 New energy: -10089.7042436739 LBFGS step = 0.000006942 Function value and RMS = -10089.7042436739 0.0000045698 after 8802 LBFGS steps Proposed step size: 0.0000178288 New energy: -10089.7042436991 LBFGS step = 0.000017829 Function value and RMS = -10089.7042436991 0.0000100610 after 8803 LBFGS steps Proposed step size: 0.0000020811 New energy: -10089.7042436637 LBFGS step = 0.000002081 Function value and RMS = -10089.7042436637 0.0000042957 after 8804 LBFGS steps Proposed step size: 0.0000004651 New energy: -10089.7042437298 LBFGS step = 0.000000465 Function value and RMS = -10089.7042437298 0.0000040378 after 8805 LBFGS steps Proposed step size: 0.0000046382 New energy: -10089.7042436618 LBFGS step = 0.000004638 Function value and RMS = -10089.7042436618 0.0000049093 after 8806 LBFGS steps Proposed step size: 0.0000114475 New energy: -10089.7042436870 LBFGS step = 0.000011448 Function value and RMS = -10089.7042436870 0.0000108631 after 8807 LBFGS steps Proposed step size: 0.0000091614 New energy: -10089.7042436218 LBFGS step = 0.000009161 Function value and RMS = -10089.7042436218 0.0000050975 after 8808 LBFGS steps Proposed step size: 0.0000093589 New energy: -10089.7042436358 LBFGS step = 0.000009359 Function value and RMS = -10089.7042436358 0.0000038214 after 8809 LBFGS steps Proposed step size: 0.0000094325 New energy: -10089.7042437010 LBFGS step = 0.000009432 Function value and RMS = -10089.7042437010 0.0000044914 after 8810 LBFGS steps Proposed step size: 0.0000120658 New energy: -10089.7042436264 LBFGS step = 0.000012066 Function value and RMS = -10089.7042436264 0.0000071889 after 8811 LBFGS steps Proposed step size: 0.0000116130 New energy: -10089.7042436739 LBFGS step = 0.000011613 Function value and RMS = -10089.7042436739 0.0000048200 after 8812 LBFGS steps Proposed step size: 0.0000012436 New energy: -10089.7042436609 LBFGS step = 0.000001244 Function value and RMS = -10089.7042436609 0.0000036334 after 8813 LBFGS steps Proposed step size: 0.0000035284 New energy: -10089.7042436143 LBFGS step = 0.000003528 Function value and RMS = -10089.7042436143 0.0000056241 after 8814 LBFGS steps Proposed step size: 0.0000064594 New energy: -10089.7042436246 LBFGS step = 0.000006459 Function value and RMS = -10089.7042436246 0.0000062540 after 8815 LBFGS steps Proposed step size: 0.0000070430 New energy: -10089.7042436637 LBFGS step = 0.000007043 Function value and RMS = -10089.7042436637 0.0000048751 after 8816 LBFGS steps Proposed step size: 0.0000213458 New energy: -10089.7042435436 LBFGS step = 0.000021346 Function value and RMS = -10089.7042435436 0.0000067673 after 8817 LBFGS steps Proposed step size: 0.0000071151 New energy: -10089.7042436777 LBFGS step = 0.000007115 Function value and RMS = -10089.7042436777 0.0000063148 after 8818 LBFGS steps Proposed step size: 0.0000006957 New energy: -10089.7042435957 LBFGS step = 0.000000696 Function value and RMS = -10089.7042435957 0.0000046252 after 8819 LBFGS steps Proposed step size: 0.0000040971 New energy: -10089.7042436618 LBFGS step = 0.000004097 Function value and RMS = -10089.7042436618 0.0000042652 after 8820 LBFGS steps Proposed step size: 0.0000061639 New energy: -10089.7042436488 LBFGS step = 0.000006164 Function value and RMS = -10089.7042436488 0.0000053707 after 8821 LBFGS steps Proposed step size: 0.0000133630 New energy: -10089.7042436488 LBFGS step = 0.000013363 Function value and RMS = -10089.7042436488 0.0000048568 after 8822 LBFGS steps Proposed step size: 0.0000191120 New energy: -10089.7042436590 LBFGS step = 0.000019112 Function value and RMS = -10089.7042436590 0.0000135646 after 8823 LBFGS steps Proposed step size: 0.0000049236 New energy: -10089.7042436246 LBFGS step = 0.000004924 Function value and RMS = -10089.7042436246 0.0000042603 after 8824 LBFGS steps Proposed step size: 0.0000008672 New energy: -10089.7042436637 LBFGS step = 0.000000867 Function value and RMS = -10089.7042436637 0.0000034039 after 8825 LBFGS steps Proposed step size: 0.0000049196 New energy: -10089.7042436032 LBFGS step = 0.000004920 Function value and RMS = -10089.7042436032 0.0000044969 after 8826 LBFGS steps Proposed step size: 0.0000092581 New energy: -10089.7042436721 LBFGS step = 0.000009258 Function value and RMS = -10089.7042436721 0.0000057533 after 8827 LBFGS steps Proposed step size: 0.0000191153 New energy: -10089.7042436088 LBFGS step = 0.000019115 Function value and RMS = -10089.7042436088 0.0000120411 after 8828 LBFGS steps Proposed step size: 0.0000006465 New energy: -10089.7042437419 LBFGS step = 0.000000647 Function value and RMS = -10089.7042437419 0.0000040593 after 8829 LBFGS steps Proposed step size: 0.0000023953 New energy: -10089.7042436311 LBFGS step = 0.000002395 Function value and RMS = -10089.7042436311 0.0000036166 after 8830 LBFGS steps Proposed step size: 0.0000070769 New energy: -10089.7042436469 LBFGS step = 0.000007077 Function value and RMS = -10089.7042436469 0.0000048388 after 8831 LBFGS steps Proposed step size: 0.0000135081 New energy: -10089.7042436386 LBFGS step = 0.000013508 Function value and RMS = -10089.7042436386 0.0000057145 after 8832 LBFGS steps Proposed step size: 0.0000273952 New energy: -10089.7042436786 LBFGS step = 0.000027395 Function value and RMS = -10089.7042436786 0.0000236326 after 8833 LBFGS steps Proposed step size: 0.0000072176 New energy: -10089.7042436488 LBFGS step = 0.000007218 Function value and RMS = -10089.7042436488 0.0000043798 after 8834 LBFGS steps Proposed step size: 0.0000007406 New energy: -10089.7042437149 LBFGS step = 0.000000741 Function value and RMS = -10089.7042437149 0.0000032548 after 8835 LBFGS steps Proposed step size: 0.0000070650 New energy: -10089.7042437084 LBFGS step = 0.000007065 Function value and RMS = -10089.7042437084 0.0000044883 after 8836 LBFGS steps Proposed step size: 0.0000095227 New energy: -10089.7042436702 LBFGS step = 0.000009523 Function value and RMS = -10089.7042436702 0.0000052747 after 8837 LBFGS steps Proposed step size: 0.0000313919 New energy: -10089.7042436525 LBFGS step = 0.000031392 Function value and RMS = -10089.7042436525 0.0000194980 after 8838 LBFGS steps Proposed step size: 0.0000034897 New energy: -10089.7042436907 LBFGS step = 0.000003490 Function value and RMS = -10089.7042436907 0.0000043429 after 8839 LBFGS steps Proposed step size: 0.0000009958 New energy: -10089.7042437177 LBFGS step = 0.000000996 Function value and RMS = -10089.7042437177 0.0000033415 after 8840 LBFGS steps Proposed step size: 0.0000084936 New energy: -10089.7042436637 LBFGS step = 0.000008494 Function value and RMS = -10089.7042436637 0.0000046961 after 8841 LBFGS steps Proposed step size: 0.0000117837 New energy: -10089.7042436497 LBFGS step = 0.000011784 Function value and RMS = -10089.7042436497 0.0000060743 after 8842 LBFGS steps Proposed step size: 0.0000292327 New energy: -10089.7042436637 LBFGS step = 0.000029233 Function value and RMS = -10089.7042436637 0.0000108728 after 8843 LBFGS steps Proposed step size: 0.0000020321 New energy: -10089.7042436702 LBFGS step = 0.000002032 Function value and RMS = -10089.7042436702 0.0000038125 after 8844 LBFGS steps Proposed step size: 0.0000007188 New energy: -10089.7042435743 LBFGS step = 0.000000719 Function value and RMS = -10089.7042435743 0.0000038328 after 8845 LBFGS steps Proposed step size: 0.0000057227 New energy: -10089.7042437587 LBFGS step = 0.000005723 Function value and RMS = -10089.7042437587 0.0000048836 after 8846 LBFGS steps Proposed step size: 0.0000157029 New energy: -10089.7042437177 LBFGS step = 0.000015703 Function value and RMS = -10089.7042437177 0.0000113012 after 8847 LBFGS steps Proposed step size: 0.0000097562 New energy: -10089.7042437065 LBFGS step = 0.000009756 Function value and RMS = -10089.7042437065 0.0000048563 after 8848 LBFGS steps Proposed step size: 0.0000088631 New energy: -10089.7042436358 LBFGS step = 0.000008863 Function value and RMS = -10089.7042436358 0.0000038509 after 8849 LBFGS steps Proposed step size: 0.0000116289 New energy: -10089.7042436739 LBFGS step = 0.000011629 Function value and RMS = -10089.7042436739 0.0000049339 after 8850 LBFGS steps Proposed step size: 0.0000156764 New energy: -10089.7042436814 LBFGS step = 0.000015676 Function value and RMS = -10089.7042436814 0.0000058846 after 8851 LBFGS steps Proposed step size: 0.0000350230 New energy: -10089.7042436851 LBFGS step = 0.000035023 Function value and RMS = -10089.7042436851 0.0000163968 after 8852 LBFGS steps Proposed step size: 0.0000064776 New energy: -10089.7042436684 LBFGS step = 0.000006478 Function value and RMS = -10089.7042436684 0.0000043688 after 8853 LBFGS steps Proposed step size: 0.0000027198 New energy: -10089.7042436330 LBFGS step = 0.000002720 Function value and RMS = -10089.7042436330 0.0000037953 after 8854 LBFGS steps Proposed step size: 0.0000044696 New energy: -10089.7042436972 LBFGS step = 0.000004470 Function value and RMS = -10089.7042436972 0.0000051199 after 8855 LBFGS steps Proposed step size: 0.0000157869 New energy: -10089.7042436879 LBFGS step = 0.000015787 Function value and RMS = -10089.7042436879 0.0000085702 after 8856 LBFGS steps Proposed step size: 0.0000203823 New energy: -10089.7042436963 LBFGS step = 0.000020382 Function value and RMS = -10089.7042436963 0.0000055578 after 8857 LBFGS steps Proposed step size: 0.0000153513 New energy: -10089.7042437252 LBFGS step = 0.000015351 Function value and RMS = -10089.7042437252 0.0000043044 after 8858 LBFGS steps Proposed step size: 0.0000221623 New energy: -10089.7042437149 LBFGS step = 0.000022162 Function value and RMS = -10089.7042437149 0.0000076678 after 8859 LBFGS steps Proposed step size: 0.0000057967 New energy: -10089.7042436618 LBFGS step = 0.000005797 Function value and RMS = -10089.7042436618 0.0000054285 after 8860 LBFGS steps Proposed step size: 0.0000036837 New energy: -10089.7042436376 LBFGS step = 0.000003684 Function value and RMS = -10089.7042436376 0.0000053301 after 8861 LBFGS steps Proposed step size: 0.0000093978 New energy: -10089.7042437010 LBFGS step = 0.000009398 Function value and RMS = -10089.7042437010 0.0000056906 after 8862 LBFGS steps Proposed step size: 0.0000154284 New energy: -10089.7042437224 LBFGS step = 0.000015428 Function value and RMS = -10089.7042437224 0.0000142515 after 8863 LBFGS steps Proposed step size: 0.0000011820 New energy: -10089.7042436721 LBFGS step = 0.000001182 Function value and RMS = -10089.7042436721 0.0000055304 after 8864 LBFGS steps Proposed step size: 0.0000049414 New energy: -10089.7042436898 LBFGS step = 0.000004941 Function value and RMS = -10089.7042436898 0.0000039212 after 8865 LBFGS steps Proposed step size: 0.0000130893 New energy: -10089.7042437298 LBFGS step = 0.000013089 Function value and RMS = -10089.7042437298 0.0000055510 after 8866 LBFGS steps Proposed step size: 0.0000140375 New energy: -10089.7042436972 LBFGS step = 0.000014038 Function value and RMS = -10089.7042436972 0.0000055931 after 8867 LBFGS steps Proposed step size: 0.0000263640 New energy: -10089.7042436991 LBFGS step = 0.000026364 Function value and RMS = -10089.7042436991 0.0000135769 after 8868 LBFGS steps Proposed step size: 0.0000216429 New energy: -10089.7042437131 LBFGS step = 0.000021643 Function value and RMS = -10089.7042437131 0.0000051417 after 8869 LBFGS steps Proposed step size: 0.0000018692 New energy: -10089.7042437103 LBFGS step = 0.000001869 Function value and RMS = -10089.7042437103 0.0000037041 after 8870 LBFGS steps Proposed step size: 0.0000010891 New energy: -10089.7042436916 LBFGS step = 0.000001089 Function value and RMS = -10089.7042436916 0.0000047615 after 8871 LBFGS steps Proposed step size: 0.0000181769 New energy: -10089.7042436330 LBFGS step = 0.000018177 Function value and RMS = -10089.7042436330 0.0000127017 after 8872 LBFGS steps Proposed step size: 0.0000028378 New energy: -10089.7042436562 LBFGS step = 0.000002838 Function value and RMS = -10089.7042436562 0.0000062105 after 8873 LBFGS steps Proposed step size: 0.0000130505 New energy: -10089.7042436693 LBFGS step = 0.000013051 Function value and RMS = -10089.7042436693 0.0000041442 after 8874 LBFGS steps Proposed step size: 0.0000142007 New energy: -10089.7042437159 LBFGS step = 0.000014201 Function value and RMS = -10089.7042437159 0.0000047908 after 8875 LBFGS steps Proposed step size: 0.0000213122 New energy: -10089.7042436926 LBFGS step = 0.000021312 Function value and RMS = -10089.7042436926 0.0000058820 after 8876 LBFGS steps Proposed step size: 0.0000360733 New energy: -10089.7042436814 LBFGS step = 0.000036073 Function value and RMS = -10089.7042436814 0.0000194281 after 8877 LBFGS steps Proposed step size: 0.0000113340 New energy: -10089.7042436413 LBFGS step = 0.000011334 Function value and RMS = -10089.7042436413 0.0000042341 after 8878 LBFGS steps Proposed step size: 0.0000029610 New energy: -10089.7042436581 LBFGS step = 0.000002961 Function value and RMS = -10089.7042436581 0.0000035542 after 8879 LBFGS steps Proposed step size: 0.0000011220 New energy: -10089.7042436348 LBFGS step = 0.000001122 Function value and RMS = -10089.7042436348 0.0000046092 after 8880 LBFGS steps Proposed step size: 0.0000147222 New energy: -10089.7042437382 LBFGS step = 0.000014722 Function value and RMS = -10089.7042437382 0.0000084293 after 8881 LBFGS steps Proposed step size: 0.0000150169 New energy: -10089.7042436767 LBFGS step = 0.000015017 Function value and RMS = -10089.7042436767 0.0000053045 after 8882 LBFGS steps Proposed step size: 0.0000138126 New energy: -10089.7042436711 LBFGS step = 0.000013813 Function value and RMS = -10089.7042436711 0.0000040394 after 8883 LBFGS steps Proposed step size: 0.0000244397 New energy: -10089.7042437382 LBFGS step = 0.000024440 Function value and RMS = -10089.7042437382 0.0000071866 after 8884 LBFGS steps Proposed step size: 0.0000094724 New energy: -10089.7042437186 LBFGS step = 0.000009472 Function value and RMS = -10089.7042437186 0.0000062763 after 8885 LBFGS steps Proposed step size: 0.0000042705 New energy: -10089.7042436749 LBFGS step = 0.000004271 Function value and RMS = -10089.7042436749 0.0000054401 after 8886 LBFGS steps Proposed step size: 0.0000120400 New energy: -10089.7042436646 LBFGS step = 0.000012040 Function value and RMS = -10089.7042436646 0.0000062477 after 8887 LBFGS steps Proposed step size: 0.0000123483 New energy: -10089.7042436646 LBFGS step = 0.000012348 Function value and RMS = -10089.7042436646 0.0000089281 after 8888 LBFGS steps Proposed step size: 0.0000022633 New energy: -10089.7042436646 LBFGS step = 0.000002263 Function value and RMS = -10089.7042436646 0.0000050702 after 8889 LBFGS steps Proposed step size: 0.0000109909 New energy: -10089.7042436814 LBFGS step = 0.000010991 Function value and RMS = -10089.7042436814 0.0000044990 after 8890 LBFGS steps Proposed step size: 0.0000137909 New energy: -10089.7042436749 LBFGS step = 0.000013791 Function value and RMS = -10089.7042436749 0.0000051145 after 8891 LBFGS steps Proposed step size: 0.0000240825 New energy: -10089.7042436991 LBFGS step = 0.000024082 Function value and RMS = -10089.7042436991 0.0000082271 after 8892 LBFGS steps Proposed step size: 0.0000280918 New energy: -10089.7042436507 LBFGS step = 0.000028092 Function value and RMS = -10089.7042436507 0.0000057671 after 8893 LBFGS steps Proposed step size: 0.0000015100 New energy: -10089.7042436479 LBFGS step = 0.000001510 Function value and RMS = -10089.7042436479 0.0000039811 after 8894 LBFGS steps Proposed step size: 0.0000022123 New energy: -10089.7042436535 LBFGS step = 0.000002212 Function value and RMS = -10089.7042436535 0.0000051588 after 8895 LBFGS steps Proposed step size: 0.0000064326 New energy: -10089.7042437391 LBFGS step = 0.000006433 Function value and RMS = -10089.7042437391 0.0000064910 after 8896 LBFGS steps Proposed step size: 0.0000100887 New energy: -10089.7042437084 LBFGS step = 0.000010089 Function value and RMS = -10089.7042437084 0.0000046822 after 8897 LBFGS steps Proposed step size: 0.0000263481 New energy: -10089.7042436413 LBFGS step = 0.000026348 Function value and RMS = -10089.7042436413 0.0000068730 after 8898 LBFGS steps Proposed step size: 0.0000076861 New energy: -10089.7042437214 LBFGS step = 0.000007686 Function value and RMS = -10089.7042437214 0.0000062929 after 8899 LBFGS steps Proposed step size: 0.0000003061 New energy: -10089.7042437112 LBFGS step = 0.000000306 Function value and RMS = -10089.7042437112 0.0000047566 after 8900 LBFGS steps Proposed step size: 0.0000051905 New energy: -10089.7042436823 LBFGS step = 0.000005191 Function value and RMS = -10089.7042436823 0.0000051506 after 8901 LBFGS steps Proposed step size: 0.0000053778 New energy: -10089.7042436777 LBFGS step = 0.000005378 Function value and RMS = -10089.7042436777 0.0000069306 after 8902 LBFGS steps Proposed step size: 0.0000039205 New energy: -10089.7042436115 LBFGS step = 0.000003920 Function value and RMS = -10089.7042436115 0.0000051794 after 8903 LBFGS steps Proposed step size: 0.0000143453 New energy: -10089.7042436367 LBFGS step = 0.000014345 Function value and RMS = -10089.7042436367 0.0000047087 after 8904 LBFGS steps Proposed step size: 0.0000074219 New energy: -10089.7042436423 LBFGS step = 0.000007422 Function value and RMS = -10089.7042436423 0.0000063848 after 8905 LBFGS steps Proposed step size: 0.0000053175 New energy: -10089.7042437056 LBFGS step = 0.000005317 Function value and RMS = -10089.7042437056 0.0000050713 after 8906 LBFGS steps Proposed step size: 0.0000127202 New energy: -10089.7042436674 LBFGS step = 0.000012720 Function value and RMS = -10089.7042436674 0.0000062562 after 8907 LBFGS steps Proposed step size: 0.0000082700 New energy: -10089.7042436264 LBFGS step = 0.000008270 Function value and RMS = -10089.7042436264 0.0000073549 after 8908 LBFGS steps Proposed step size: 0.0000006528 New energy: -10089.7042436646 LBFGS step = 0.000000653 Function value and RMS = -10089.7042436646 0.0000043348 after 8909 LBFGS steps Proposed step size: 0.0000025105 New energy: -10089.7042436851 LBFGS step = 0.000002511 Function value and RMS = -10089.7042436851 0.0000036382 after 8910 LBFGS steps Proposed step size: 0.0000052250 New energy: -10089.7042437484 LBFGS step = 0.000005225 Function value and RMS = -10089.7042437484 0.0000044694 after 8911 LBFGS steps Proposed step size: 0.0000153074 New energy: -10089.7042436926 LBFGS step = 0.000015307 Function value and RMS = -10089.7042436926 0.0000114669 after 8912 LBFGS steps Proposed step size: 0.0000062044 New energy: -10089.7042436684 LBFGS step = 0.000006204 Function value and RMS = -10089.7042436684 0.0000042399 after 8913 LBFGS steps Proposed step size: 0.0000034678 New energy: -10089.7042436218 LBFGS step = 0.000003468 Function value and RMS = -10089.7042436218 0.0000035832 after 8914 LBFGS steps Proposed step size: 0.0000073959 New energy: -10089.7042436926 LBFGS step = 0.000007396 Function value and RMS = -10089.7042436926 0.0000044101 after 8915 LBFGS steps Proposed step size: 0.0000119492 New energy: -10089.7042436507 LBFGS step = 0.000011949 Function value and RMS = -10089.7042436507 0.0000065926 after 8916 LBFGS steps Proposed step size: 0.0000218097 New energy: -10089.7042437596 LBFGS step = 0.000021810 Function value and RMS = -10089.7042437596 0.0000064229 after 8917 LBFGS steps Proposed step size: 0.0000025254 New energy: -10089.7042437056 LBFGS step = 0.000002525 Function value and RMS = -10089.7042437056 0.0000037117 after 8918 LBFGS steps Proposed step size: 0.0000043991 New energy: -10089.7042436684 LBFGS step = 0.000004399 Function value and RMS = -10089.7042436684 0.0000043907 after 8919 LBFGS steps Proposed step size: 0.0000094293 New energy: -10089.7042436069 LBFGS step = 0.000009429 Function value and RMS = -10089.7042436069 0.0000054232 after 8920 LBFGS steps Proposed step size: 0.0000228116 New energy: -10089.7042436600 LBFGS step = 0.000022812 Function value and RMS = -10089.7042436600 0.0000065503 after 8921 LBFGS steps Proposed step size: 0.0000119409 New energy: -10089.7042436311 LBFGS step = 0.000011941 Function value and RMS = -10089.7042436311 0.0000049863 after 8922 LBFGS steps Proposed step size: 0.0000057109 New energy: -10089.7042436842 LBFGS step = 0.000005711 Function value and RMS = -10089.7042436842 0.0000042216 after 8923 LBFGS steps Proposed step size: 0.0000099669 New energy: -10089.7042436302 LBFGS step = 0.000009967 Function value and RMS = -10089.7042436302 0.0000042522 after 8924 LBFGS steps Proposed step size: 0.0000184869 New energy: -10089.7042436842 LBFGS step = 0.000018487 Function value and RMS = -10089.7042436842 0.0000098948 after 8925 LBFGS steps Proposed step size: 0.0000065393 New energy: -10089.7042436823 LBFGS step = 0.000006539 Function value and RMS = -10089.7042436823 0.0000042416 after 8926 LBFGS steps Proposed step size: 0.0000046368 New energy: -10089.7042437578 LBFGS step = 0.000004637 Function value and RMS = -10089.7042437578 0.0000032694 after 8927 LBFGS steps Proposed step size: 0.0000070309 New energy: -10089.7042437084 LBFGS step = 0.000007031 Function value and RMS = -10089.7042437084 0.0000039118 after 8928 LBFGS steps Proposed step size: 0.0000133906 New energy: -10089.7042437308 LBFGS step = 0.000013391 Function value and RMS = -10089.7042437308 0.0000056208 after 8929 LBFGS steps Proposed step size: 0.0000199159 New energy: -10089.7042437745 LBFGS step = 0.000019916 Function value and RMS = -10089.7042437745 0.0000064600 after 8930 LBFGS steps Proposed step size: 0.0000024694 New energy: -10089.7042436572 LBFGS step = 0.000002469 Function value and RMS = -10089.7042436572 0.0000034216 after 8931 LBFGS steps Proposed step size: 0.0000031188 New energy: -10089.7042437233 LBFGS step = 0.000003119 Function value and RMS = -10089.7042437233 0.0000038528 after 8932 LBFGS steps Proposed step size: 0.0000067256 New energy: -10089.7042436982 LBFGS step = 0.000006726 Function value and RMS = -10089.7042436982 0.0000049102 after 8933 LBFGS steps Proposed step size: 0.0000186665 New energy: -10089.7042436404 LBFGS step = 0.000018667 Function value and RMS = -10089.7042436404 0.0000076350 after 8934 LBFGS steps Proposed step size: 0.0000094427 New energy: -10089.7042436190 LBFGS step = 0.000009443 Function value and RMS = -10089.7042436190 0.0000041254 after 8935 LBFGS steps Proposed step size: 0.0000066817 New energy: -10089.7042436590 LBFGS step = 0.000006682 Function value and RMS = -10089.7042436590 0.0000038508 after 8936 LBFGS steps Proposed step size: 0.0000080328 New energy: -10089.7042436935 LBFGS step = 0.000008033 Function value and RMS = -10089.7042436935 0.0000047121 after 8937 LBFGS steps Proposed step size: 0.0000138217 New energy: -10089.7042436972 LBFGS step = 0.000013822 Function value and RMS = -10089.7042436972 0.0000074979 after 8938 LBFGS steps Proposed step size: 0.0000058549 New energy: -10089.7042436376 LBFGS step = 0.000005855 Function value and RMS = -10089.7042436376 0.0000041639 after 8939 LBFGS steps Proposed step size: 0.0000046574 New energy: -10089.7042436805 LBFGS step = 0.000004657 Function value and RMS = -10089.7042436805 0.0000036396 after 8940 LBFGS steps Proposed step size: 0.0000050778 New energy: -10089.7042435994 LBFGS step = 0.000005078 Function value and RMS = -10089.7042435994 0.0000044503 after 8941 LBFGS steps Proposed step size: 0.0000125881 New energy: -10089.7042437419 LBFGS step = 0.000012588 Function value and RMS = -10089.7042437419 0.0000082068 after 8942 LBFGS steps Proposed step size: 0.0000058632 New energy: -10089.7042437317 LBFGS step = 0.000005863 Function value and RMS = -10089.7042437317 0.0000041449 after 8943 LBFGS steps Proposed step size: 0.0000040918 New energy: -10089.7042436376 LBFGS step = 0.000004092 Function value and RMS = -10089.7042436376 0.0000035410 after 8944 LBFGS steps Proposed step size: 0.0000057441 New energy: -10089.7042436693 LBFGS step = 0.000005744 Function value and RMS = -10089.7042436693 0.0000041942 after 8945 LBFGS steps Proposed step size: 0.0000100930 New energy: -10089.7042436916 LBFGS step = 0.000010093 Function value and RMS = -10089.7042436916 0.0000076634 after 8946 LBFGS steps Proposed step size: 0.0000065793 New energy: -10089.7042436684 LBFGS step = 0.000006579 Function value and RMS = -10089.7042436684 0.0000042872 after 8947 LBFGS steps Proposed step size: 0.0000035827 New energy: -10089.7042436730 LBFGS step = 0.000003583 Function value and RMS = -10089.7042436730 0.0000032832 after 8948 LBFGS steps Proposed step size: 0.0000043549 New energy: -10089.7042437159 LBFGS step = 0.000004355 Function value and RMS = -10089.7042437159 0.0000041892 after 8949 LBFGS steps Proposed step size: 0.0000075494 New energy: -10089.7042436441 LBFGS step = 0.000007549 Function value and RMS = -10089.7042436441 0.0000065839 after 8950 LBFGS steps Proposed step size: 0.0000053377 New energy: -10089.7042436693 LBFGS step = 0.000005338 Function value and RMS = -10089.7042436693 0.0000042749 after 8951 LBFGS steps Proposed step size: 0.0000081484 New energy: -10089.7042437140 LBFGS step = 0.000008148 Function value and RMS = -10089.7042437140 0.0000036346 after 8952 LBFGS steps Proposed step size: 0.0000052944 New energy: -10089.7042436916 LBFGS step = 0.000005294 Function value and RMS = -10089.7042436916 0.0000048001 after 8953 LBFGS steps Proposed step size: 0.0000077717 New energy: -10089.7042436497 LBFGS step = 0.000007772 Function value and RMS = -10089.7042436497 0.0000045950 after 8954 LBFGS steps Proposed step size: 0.0000094775 New energy: -10089.7042436525 LBFGS step = 0.000009477 Function value and RMS = -10089.7042436525 0.0000061182 after 8955 LBFGS steps Proposed step size: 0.0000073616 New energy: -10089.7042436656 LBFGS step = 0.000007362 Function value and RMS = -10089.7042436656 0.0000043969 after 8956 LBFGS steps Proposed step size: 0.0000018912 New energy: -10089.7042436758 LBFGS step = 0.000001891 Function value and RMS = -10089.7042436758 0.0000038500 after 8957 LBFGS steps Proposed step size: 0.0000049677 New energy: -10089.7042437550 LBFGS step = 0.000004968 Function value and RMS = -10089.7042437550 0.0000041523 after 8958 LBFGS steps Proposed step size: 0.0000142563 New energy: -10089.7042436525 LBFGS step = 0.000014256 Function value and RMS = -10089.7042436525 0.0000105813 after 8959 LBFGS steps Proposed step size: 0.0000015845 New energy: -10089.7042437280 LBFGS step = 0.000001584 Function value and RMS = -10089.7042437280 0.0000042372 after 8960 LBFGS steps Proposed step size: 0.0000053634 New energy: -10089.7042436898 LBFGS step = 0.000005363 Function value and RMS = -10089.7042436898 0.0000030957 after 8961 LBFGS steps Proposed step size: 0.0000073355 New energy: -10089.7042437475 LBFGS step = 0.000007336 Function value and RMS = -10089.7042437475 0.0000040861 after 8962 LBFGS steps Proposed step size: 0.0000108116 New energy: -10089.7042436469 LBFGS step = 0.000010812 Function value and RMS = -10089.7042436469 0.0000046796 after 8963 LBFGS steps Proposed step size: 0.0000227192 New energy: -10089.7042436898 LBFGS step = 0.000022719 Function value and RMS = -10089.7042436898 0.0000181527 after 8964 LBFGS steps Proposed step size: 0.0000045825 New energy: -10089.7042436833 LBFGS step = 0.000004582 Function value and RMS = -10089.7042436833 0.0000039926 after 8965 LBFGS steps Proposed step size: 0.0000009096 New energy: -10089.7042436954 LBFGS step = 0.000000910 Function value and RMS = -10089.7042436954 0.0000028227 after 8966 LBFGS steps Proposed step size: 0.0000030978 New energy: -10089.7042436339 LBFGS step = 0.000003098 Function value and RMS = -10089.7042436339 0.0000037488 after 8967 LBFGS steps Proposed step size: 0.0000071927 New energy: -10089.7042436823 LBFGS step = 0.000007193 Function value and RMS = -10089.7042436823 0.0000041186 after 8968 LBFGS steps Proposed step size: 0.0000220523 New energy: -10089.7042436600 LBFGS step = 0.000022052 Function value and RMS = -10089.7042436600 0.0000198624 after 8969 LBFGS steps Proposed step size: 0.0000035307 New energy: -10089.7042436227 LBFGS step = 0.000003531 Function value and RMS = -10089.7042436227 0.0000033838 after 8970 LBFGS steps Proposed step size: 0.0000012797 New energy: -10089.7042436460 LBFGS step = 0.000001280 Function value and RMS = -10089.7042436460 0.0000026897 after 8971 LBFGS steps Proposed step size: 0.0000069951 New energy: -10089.7042436991 LBFGS step = 0.000006995 Function value and RMS = -10089.7042436991 0.0000034993 after 8972 LBFGS steps Proposed step size: 0.0000069233 New energy: -10089.7042437503 LBFGS step = 0.000006923 Function value and RMS = -10089.7042437503 0.0000047976 after 8973 LBFGS steps Proposed step size: 0.0000137326 New energy: -10089.7042437727 LBFGS step = 0.000013733 Function value and RMS = -10089.7042437727 0.0000058717 after 8974 LBFGS steps Proposed step size: 0.0000003603 New energy: -10089.7042435985 LBFGS step = 0.000000360 Function value and RMS = -10089.7042435985 0.0000028377 after 8975 LBFGS steps Proposed step size: 0.0000006147 New energy: -10089.7042436721 LBFGS step = 0.000000615 Function value and RMS = -10089.7042436721 0.0000033707 after 8976 LBFGS steps Proposed step size: 0.0000040027 New energy: -10089.7042437168 LBFGS step = 0.000004003 Function value and RMS = -10089.7042437168 0.0000040467 after 8977 LBFGS steps Proposed step size: 0.0000131566 New energy: -10089.7042436562 LBFGS step = 0.000013157 Function value and RMS = -10089.7042436562 0.0000108959 after 8978 LBFGS steps Proposed step size: 0.0000011160 New energy: -10089.7042436516 LBFGS step = 0.000001116 Function value and RMS = -10089.7042436516 0.0000030887 after 8979 LBFGS steps Proposed step size: 0.0000023515 New energy: -10089.7042437801 LBFGS step = 0.000002351 Function value and RMS = -10089.7042437801 0.0000025078 after 8980 LBFGS steps Proposed step size: 0.0000055428 New energy: -10089.7042436069 LBFGS step = 0.000005543 Function value and RMS = -10089.7042436069 0.0000034636 after 8981 LBFGS steps Proposed step size: 0.0000074211 New energy: -10089.7042436991 LBFGS step = 0.000007421 Function value and RMS = -10089.7042436991 0.0000050318 after 8982 LBFGS steps Proposed step size: 0.0000111189 New energy: -10089.7042437010 LBFGS step = 0.000011119 Function value and RMS = -10089.7042437010 0.0000056006 after 8983 LBFGS steps Proposed step size: 0.0000025573 New energy: -10089.7042437587 LBFGS step = 0.000002557 Function value and RMS = -10089.7042437587 0.0000030383 after 8984 LBFGS steps Proposed step size: 0.0000021560 New energy: -10089.7042436954 LBFGS step = 0.000002156 Function value and RMS = -10089.7042436954 0.0000036802 after 8985 LBFGS steps Proposed step size: 0.0000042312 New energy: -10089.7042436879 LBFGS step = 0.000004231 Function value and RMS = -10089.7042436879 0.0000044896 after 8986 LBFGS steps Proposed step size: 0.0000144757 New energy: -10089.7042436721 LBFGS step = 0.000014476 Function value and RMS = -10089.7042436721 0.0000069821 after 8987 LBFGS steps Proposed step size: 0.0000053416 New energy: -10089.7042436851 LBFGS step = 0.000005342 Function value and RMS = -10089.7042436851 0.0000034042 after 8988 LBFGS steps Proposed step size: 0.0000036135 New energy: -10089.7042436190 LBFGS step = 0.000003614 Function value and RMS = -10089.7042436190 0.0000035322 after 8989 LBFGS steps Proposed step size: 0.0000061061 New energy: -10089.7042436469 LBFGS step = 0.000006106 Function value and RMS = -10089.7042436469 0.0000041780 after 8990 LBFGS steps Proposed step size: 0.0000110841 New energy: -10089.7042437186 LBFGS step = 0.000011084 Function value and RMS = -10089.7042437186 0.0000086981 after 8991 LBFGS steps Proposed step size: 0.0000038916 New energy: -10089.7042436795 LBFGS step = 0.000003892 Function value and RMS = -10089.7042436795 0.0000037264 after 8992 LBFGS steps Proposed step size: 0.0000021603 New energy: -10089.7042436544 LBFGS step = 0.000002160 Function value and RMS = -10089.7042436544 0.0000028632 after 8993 LBFGS steps Proposed step size: 0.0000033566 New energy: -10089.7042437000 LBFGS step = 0.000003357 Function value and RMS = -10089.7042437000 0.0000036408 after 8994 LBFGS steps Proposed step size: 0.0000069998 New energy: -10089.7042437047 LBFGS step = 0.000007000 Function value and RMS = -10089.7042437047 0.0000049598 after 8995 LBFGS steps Proposed step size: 0.0000137914 New energy: -10089.7042436972 LBFGS step = 0.000013791 Function value and RMS = -10089.7042436972 0.0000065411 after 8996 LBFGS steps Proposed step size: 0.0000028551 New energy: -10089.7042436255 LBFGS step = 0.000002855 Function value and RMS = -10089.7042436255 0.0000033161 after 8997 LBFGS steps Proposed step size: 0.0000027065 New energy: -10089.7042436823 LBFGS step = 0.000002707 Function value and RMS = -10089.7042436823 0.0000036267 after 8998 LBFGS steps Proposed step size: 0.0000047442 New energy: -10089.7042437019 LBFGS step = 0.000004744 Function value and RMS = -10089.7042437019 0.0000044672 after 8999 LBFGS steps Proposed step size: 0.0000121687 New energy: -10089.7042437745 LBFGS step = 0.000012169 Function value and RMS = -10089.7042437745 0.0000081337 after 9000 LBFGS steps Proposed step size: 0.0000037055 New energy: -10089.7042437326 LBFGS step = 0.000003705 Function value and RMS = -10089.7042437326 0.0000035072 after 9001 LBFGS steps Proposed step size: 0.0000030056 New energy: -10089.7042436814 LBFGS step = 0.000003006 Function value and RMS = -10089.7042436814 0.0000030512 after 9002 LBFGS steps Proposed step size: 0.0000044535 New energy: -10089.7042436451 LBFGS step = 0.000004453 Function value and RMS = -10089.7042436451 0.0000036354 after 9003 LBFGS steps Proposed step size: 0.0000103077 New energy: -10089.7042436609 LBFGS step = 0.000010308 Function value and RMS = -10089.7042436609 0.0000062933 after 9004 LBFGS steps Proposed step size: 0.0000099248 New energy: -10089.7042436907 LBFGS step = 0.000009925 Function value and RMS = -10089.7042436907 0.0000041032 after 9005 LBFGS steps Proposed step size: 0.0000033672 New energy: -10089.7042436292 LBFGS step = 0.000003367 Function value and RMS = -10089.7042436292 0.0000031968 after 9006 LBFGS steps Proposed step size: 0.0000075128 New energy: -10089.7042436469 LBFGS step = 0.000007513 Function value and RMS = -10089.7042436469 0.0000056218 after 9007 LBFGS steps Proposed step size: 0.0000057696 New energy: -10089.7042437056 LBFGS step = 0.000005770 Function value and RMS = -10089.7042437056 0.0000052832 after 9008 LBFGS steps Proposed step size: 0.0000037403 New energy: -10089.7042436507 LBFGS step = 0.000003740 Function value and RMS = -10089.7042436507 0.0000041995 after 9009 LBFGS steps Proposed step size: 0.0000150633 New energy: -10089.7042437289 LBFGS step = 0.000015063 Function value and RMS = -10089.7042437289 0.0000051976 after 9010 LBFGS steps Proposed step size: 0.0000070120 New energy: -10089.7042436693 LBFGS step = 0.000007012 Function value and RMS = -10089.7042436693 0.0000058281 after 9011 LBFGS steps Proposed step size: 0.0000003376 New energy: -10089.7042436441 LBFGS step = 0.000000338 Function value and RMS = -10089.7042436441 0.0000039264 after 9012 LBFGS steps Proposed step size: 0.0000049731 New energy: -10089.7042436814 LBFGS step = 0.000004973 Function value and RMS = -10089.7042436814 0.0000031922 after 9013 LBFGS steps Proposed step size: 0.0000050448 New energy: -10089.7042436702 LBFGS step = 0.000005045 Function value and RMS = -10089.7042436702 0.0000037258 after 9014 LBFGS steps Proposed step size: 0.0000183428 New energy: -10089.7042436879 LBFGS step = 0.000018343 Function value and RMS = -10089.7042436879 0.0000112420 after 9015 LBFGS steps Proposed step size: 0.0000019613 New energy: -10089.7042437159 LBFGS step = 0.000001961 Function value and RMS = -10089.7042437159 0.0000034598 after 9016 LBFGS steps Proposed step size: 0.0000004973 New energy: -10089.7042436013 LBFGS step = 0.000000497 Function value and RMS = -10089.7042436013 0.0000030734 after 9017 LBFGS steps Proposed step size: 0.0000038606 New energy: -10089.7042437317 LBFGS step = 0.000003861 Function value and RMS = -10089.7042437317 0.0000039077 after 9018 LBFGS steps Proposed step size: 0.0000107158 New energy: -10089.7042436311 LBFGS step = 0.000010716 Function value and RMS = -10089.7042436311 0.0000115226 after 9019 LBFGS steps Proposed step size: 0.0000031990 New energy: -10089.7042437177 LBFGS step = 0.000003199 Function value and RMS = -10089.7042437177 0.0000045924 after 9020 LBFGS steps Proposed step size: 0.0000052353 New energy: -10089.7042436842 LBFGS step = 0.000005235 Function value and RMS = -10089.7042436842 0.0000029370 after 9021 LBFGS steps Proposed step size: 0.0000070140 New energy: -10089.7042437196 LBFGS step = 0.000007014 Function value and RMS = -10089.7042437196 0.0000036458 after 9022 LBFGS steps Proposed step size: 0.0000089712 New energy: -10089.7042436935 LBFGS step = 0.000008971 Function value and RMS = -10089.7042436935 0.0000040359 after 9023 LBFGS steps Proposed step size: 0.0000192512 New energy: -10089.7042436553 LBFGS step = 0.000019251 Function value and RMS = -10089.7042436553 0.0000124642 after 9024 LBFGS steps Proposed step size: 0.0000038602 New energy: -10089.7042436823 LBFGS step = 0.000003860 Function value and RMS = -10089.7042436823 0.0000033217 after 9025 LBFGS steps Proposed step size: 0.0000012481 New energy: -10089.7042437363 LBFGS step = 0.000001248 Function value and RMS = -10089.7042437363 0.0000027129 after 9026 LBFGS steps Proposed step size: 0.0000043042 New energy: -10089.7042436814 LBFGS step = 0.000004304 Function value and RMS = -10089.7042436814 0.0000039025 after 9027 LBFGS steps Proposed step size: 0.0000117006 New energy: -10089.7042436935 LBFGS step = 0.000011701 Function value and RMS = -10089.7042436935 0.0000103263 after 9028 LBFGS steps Proposed step size: 0.0000016552 New energy: -10089.7042436693 LBFGS step = 0.000001655 Function value and RMS = -10089.7042436693 0.0000039089 after 9029 LBFGS steps Proposed step size: 0.0000053242 New energy: -10089.7042436628 LBFGS step = 0.000005324 Function value and RMS = -10089.7042436628 0.0000029559 after 9030 LBFGS steps Proposed step size: 0.0000088791 New energy: -10089.7042437019 LBFGS step = 0.000008879 Function value and RMS = -10089.7042437019 0.0000037763 after 9031 LBFGS steps Proposed step size: 0.0000101757 New energy: -10089.7042436926 LBFGS step = 0.000010176 Function value and RMS = -10089.7042436926 0.0000042069 after 9032 LBFGS steps Proposed step size: 0.0000281075 New energy: -10089.7042437131 LBFGS step = 0.000028108 Function value and RMS = -10089.7042437131 0.0000198678 after 9033 LBFGS steps Proposed step size: 0.0000101897 New energy: -10089.7042436497 LBFGS step = 0.000010190 Function value and RMS = -10089.7042436497 0.0000033761 after 9034 LBFGS steps Proposed step size: 0.0000013347 New energy: -10089.7042437186 LBFGS step = 0.000001335 Function value and RMS = -10089.7042437186 0.0000026268 after 9035 LBFGS steps Proposed step size: 0.0000030289 New energy: -10089.7042436497 LBFGS step = 0.000003029 Function value and RMS = -10089.7042436497 0.0000033938 after 9036 LBFGS steps Proposed step size: 0.0000081581 New energy: -10089.7042436432 LBFGS step = 0.000008158 Function value and RMS = -10089.7042436432 0.0000047436 after 9037 LBFGS steps Proposed step size: 0.0000205189 New energy: -10089.7042436842 LBFGS step = 0.000020519 Function value and RMS = -10089.7042436842 0.0000075646 after 9038 LBFGS steps Proposed step size: 0.0000024559 New energy: -10089.7042437224 LBFGS step = 0.000002456 Function value and RMS = -10089.7042437224 0.0000030153 after 9039 LBFGS steps Proposed step size: 0.0000030468 New energy: -10089.7042436162 LBFGS step = 0.000003047 Function value and RMS = -10089.7042436162 0.0000032632 after 9040 LBFGS steps Proposed step size: 0.0000052310 New energy: -10089.7042436814 LBFGS step = 0.000005231 Function value and RMS = -10089.7042436814 0.0000039697 after 9041 LBFGS steps Proposed step size: 0.0000127201 New energy: -10089.7042437233 LBFGS step = 0.000012720 Function value and RMS = -10089.7042437233 0.0000109495 after 9042 LBFGS steps Proposed step size: 0.0000014694 New energy: -10089.7042436991 LBFGS step = 0.000001469 Function value and RMS = -10089.7042436991 0.0000035261 after 9043 LBFGS steps Proposed step size: 0.0000012024 New energy: -10089.7042436898 LBFGS step = 0.000001202 Function value and RMS = -10089.7042436898 0.0000026894 after 9044 LBFGS steps Proposed step size: 0.0000042611 New energy: -10089.7042436842 LBFGS step = 0.000004261 Function value and RMS = -10089.7042436842 0.0000035399 after 9045 LBFGS steps Proposed step size: 0.0000078455 New energy: -10089.7042436795 LBFGS step = 0.000007846 Function value and RMS = -10089.7042436795 0.0000041499 after 9046 LBFGS steps Proposed step size: 0.0000193113 New energy: -10089.7042436190 LBFGS step = 0.000019311 Function value and RMS = -10089.7042436190 0.0000152860 after 9047 LBFGS steps Proposed step size: 0.0000011990 New energy: -10089.7042437289 LBFGS step = 0.000001199 Function value and RMS = -10089.7042437289 0.0000034455 after 9048 LBFGS steps Proposed step size: 0.0000007996 New energy: -10089.7042436628 LBFGS step = 0.000000800 Function value and RMS = -10089.7042436628 0.0000025501 after 9049 LBFGS steps Proposed step size: 0.0000048633 New energy: -10089.7042436907 LBFGS step = 0.000004863 Function value and RMS = -10089.7042436907 0.0000034396 after 9050 LBFGS steps Proposed step size: 0.0000068876 New energy: -10089.7042437512 LBFGS step = 0.000006888 Function value and RMS = -10089.7042437512 0.0000040827 after 9051 LBFGS steps Proposed step size: 0.0000201695 New energy: -10089.7042436991 LBFGS step = 0.000020170 Function value and RMS = -10089.7042436991 0.0000138521 after 9052 LBFGS steps Proposed step size: 0.0000026453 New energy: -10089.7042436861 LBFGS step = 0.000002645 Function value and RMS = -10089.7042436861 0.0000032476 after 9053 LBFGS steps Proposed step size: 0.0000005838 New energy: -10089.7042436767 LBFGS step = 0.000000584 Function value and RMS = -10089.7042436767 0.0000027185 after 9054 LBFGS steps Proposed step size: 0.0000052962 New energy: -10089.7042436814 LBFGS step = 0.000005296 Function value and RMS = -10089.7042436814 0.0000037079 after 9055 LBFGS steps Proposed step size: 0.0000089921 New energy: -10089.7042436451 LBFGS step = 0.000008992 Function value and RMS = -10089.7042436451 0.0000055232 after 9056 LBFGS steps Proposed step size: 0.0000151139 New energy: -10089.7042436851 LBFGS step = 0.000015114 Function value and RMS = -10089.7042436851 0.0000049718 after 9057 LBFGS steps Proposed step size: 0.0000035843 New energy: -10089.7042437168 LBFGS step = 0.000003584 Function value and RMS = -10089.7042437168 0.0000030878 after 9058 LBFGS steps Proposed step size: 0.0000051172 New energy: -10089.7042437168 LBFGS step = 0.000005117 Function value and RMS = -10089.7042437168 0.0000040840 after 9059 LBFGS steps Proposed step size: 0.0000059457 New energy: -10089.7042437047 LBFGS step = 0.000005946 Function value and RMS = -10089.7042437047 0.0000052276 after 9060 LBFGS steps Proposed step size: 0.0000111960 New energy: -10089.7042437280 LBFGS step = 0.000011196 Function value and RMS = -10089.7042437280 0.0000040332 after 9061 LBFGS steps Proposed step size: 0.0000097970 New energy: -10089.7042437205 LBFGS step = 0.000009797 Function value and RMS = -10089.7042437205 0.0000061621 after 9062 LBFGS steps Proposed step size: 0.0000053111 New energy: -10089.7042436954 LBFGS step = 0.000005311 Function value and RMS = -10089.7042436954 0.0000036527 after 9063 LBFGS steps Proposed step size: 0.0000031408 New energy: -10089.7042437298 LBFGS step = 0.000003141 Function value and RMS = -10089.7042437298 0.0000035576 after 9064 LBFGS steps Proposed step size: 0.0000069636 New energy: -10089.7042436711 LBFGS step = 0.000006964 Function value and RMS = -10089.7042436711 0.0000045624 after 9065 LBFGS steps Proposed step size: 0.0000126646 New energy: -10089.7042436460 LBFGS step = 0.000012665 Function value and RMS = -10089.7042436460 0.0000069465 after 9066 LBFGS steps Proposed step size: 0.0000013076 New energy: -10089.7042436469 LBFGS step = 0.000001308 Function value and RMS = -10089.7042436469 0.0000033876 after 9067 LBFGS steps Proposed step size: 0.0000032348 New energy: -10089.7042436972 LBFGS step = 0.000003235 Function value and RMS = -10089.7042436972 0.0000032986 after 9068 LBFGS steps Proposed step size: 0.0000054755 New energy: -10089.7042436497 LBFGS step = 0.000005475 Function value and RMS = -10089.7042436497 0.0000039283 after 9069 LBFGS steps Proposed step size: 0.0000116803 New energy: -10089.7042436581 LBFGS step = 0.000011680 Function value and RMS = -10089.7042436581 0.0000093319 after 9070 LBFGS steps Proposed step size: 0.0000048656 New energy: -10089.7042436730 LBFGS step = 0.000004866 Function value and RMS = -10089.7042436730 0.0000034441 after 9071 LBFGS steps Proposed step size: 0.0000024556 New energy: -10089.7042436525 LBFGS step = 0.000002456 Function value and RMS = -10089.7042436525 0.0000026701 after 9072 LBFGS steps Proposed step size: 0.0000044541 New energy: -10089.7042437010 LBFGS step = 0.000004454 Function value and RMS = -10089.7042437010 0.0000034237 after 9073 LBFGS steps Proposed step size: 0.0000074108 New energy: -10089.7042437326 LBFGS step = 0.000007411 Function value and RMS = -10089.7042437326 0.0000051259 after 9074 LBFGS steps Proposed step size: 0.0000099355 New energy: -10089.7042437363 LBFGS step = 0.000009936 Function value and RMS = -10089.7042437363 0.0000037741 after 9075 LBFGS steps Proposed step size: 0.0000032536 New energy: -10089.7042437401 LBFGS step = 0.000003254 Function value and RMS = -10089.7042437401 0.0000027777 after 9076 LBFGS steps Proposed step size: 0.0000058180 New energy: -10089.7042436646 LBFGS step = 0.000005818 Function value and RMS = -10089.7042436646 0.0000043339 after 9077 LBFGS steps Proposed step size: 0.0000051508 New energy: -10089.7042437401 LBFGS step = 0.000005151 Function value and RMS = -10089.7042437401 0.0000055851 after 9078 LBFGS steps Proposed step size: 0.0000031968 New energy: -10089.7042437242 LBFGS step = 0.000003197 Function value and RMS = -10089.7042437242 0.0000038972 after 9079 LBFGS steps Proposed step size: 0.0000111022 New energy: -10089.7042436888 LBFGS step = 0.000011102 Function value and RMS = -10089.7042436888 0.0000036780 after 9080 LBFGS steps Proposed step size: 0.0000049119 New energy: -10089.7042436413 LBFGS step = 0.000004912 Function value and RMS = -10089.7042436413 0.0000045863 after 9081 LBFGS steps Proposed step size: 0.0000052366 New energy: -10089.7042436469 LBFGS step = 0.000005237 Function value and RMS = -10089.7042436469 0.0000041628 after 9082 LBFGS steps Proposed step size: 0.0000155515 New energy: -10089.7042436218 LBFGS step = 0.000015551 Function value and RMS = -10089.7042436218 0.0000106989 after 9083 LBFGS steps Proposed step size: 0.0000017015 New energy: -10089.7042436711 LBFGS step = 0.000001701 Function value and RMS = -10089.7042436711 0.0000031999 after 9084 LBFGS steps Proposed step size: 0.0000007980 New energy: -10089.7042436404 LBFGS step = 0.000000798 Function value and RMS = -10089.7042436404 0.0000027493 after 9085 LBFGS steps Proposed step size: 0.0000050607 New energy: -10089.7042436907 LBFGS step = 0.000005061 Function value and RMS = -10089.7042436907 0.0000036402 after 9086 LBFGS steps Proposed step size: 0.0000116387 New energy: -10089.7042437484 LBFGS step = 0.000011639 Function value and RMS = -10089.7042437484 0.0000107791 after 9087 LBFGS steps Proposed step size: 0.0000002173 New energy: -10089.7042437000 LBFGS step = 0.000000217 Function value and RMS = -10089.7042437000 0.0000035067 after 9088 LBFGS steps Proposed step size: 0.0000031706 New energy: -10089.7042436702 LBFGS step = 0.000003171 Function value and RMS = -10089.7042436702 0.0000024386 after 9089 LBFGS steps Proposed step size: 0.0000079509 New energy: -10089.7042437056 LBFGS step = 0.000007951 Function value and RMS = -10089.7042437056 0.0000033509 after 9090 LBFGS steps Proposed step size: 0.0000070751 New energy: -10089.7042436888 LBFGS step = 0.000007075 Function value and RMS = -10089.7042436888 0.0000037014 after 9091 LBFGS steps Proposed step size: 0.0000194786 New energy: -10089.7042437065 LBFGS step = 0.000019479 Function value and RMS = -10089.7042437065 0.0000154408 after 9092 LBFGS steps Proposed step size: 0.0000050679 New energy: -10089.7042436609 LBFGS step = 0.000005068 Function value and RMS = -10089.7042436609 0.0000031622 after 9093 LBFGS steps Proposed step size: 0.0000009080 New energy: -10089.7042437671 LBFGS step = 0.000000908 Function value and RMS = -10089.7042437671 0.0000023841 after 9094 LBFGS steps Proposed step size: 0.0000033562 New energy: -10089.7042436553 LBFGS step = 0.000003356 Function value and RMS = -10089.7042436553 0.0000032419 after 9095 LBFGS steps Proposed step size: 0.0000073622 New energy: -10089.7042437289 LBFGS step = 0.000007362 Function value and RMS = -10089.7042437289 0.0000044389 after 9096 LBFGS steps Proposed step size: 0.0000174689 New energy: -10089.7042436237 LBFGS step = 0.000017469 Function value and RMS = -10089.7042436237 0.0000055581 after 9097 LBFGS steps Proposed step size: 0.0000021871 New energy: -10089.7042437252 LBFGS step = 0.000002187 Function value and RMS = -10089.7042437252 0.0000026844 after 9098 LBFGS steps Proposed step size: 0.0000022783 New energy: -10089.7042437354 LBFGS step = 0.000002278 Function value and RMS = -10089.7042437354 0.0000032193 after 9099 LBFGS steps Proposed step size: 0.0000043165 New energy: -10089.7042436358 LBFGS step = 0.000004316 Function value and RMS = -10089.7042436358 0.0000038887 after 9100 LBFGS steps Proposed step size: 0.0000115825 New energy: -10089.7042437000 LBFGS step = 0.000011582 Function value and RMS = -10089.7042437000 0.0000107239 after 9101 LBFGS steps Proposed step size: 0.0000013127 New energy: -10089.7042436078 LBFGS step = 0.000001313 Function value and RMS = -10089.7042436078 0.0000031051 after 9102 LBFGS steps Proposed step size: 0.0000017165 New energy: -10089.7042436758 LBFGS step = 0.000001717 Function value and RMS = -10089.7042436758 0.0000025392 after 9103 LBFGS steps Proposed step size: 0.0000051258 New energy: -10089.7042438127 LBFGS step = 0.000005126 Function value and RMS = -10089.7042438127 0.0000033019 after 9104 LBFGS steps Proposed step size: 0.0000086891 New energy: -10089.7042436870 LBFGS step = 0.000008689 Function value and RMS = -10089.7042436870 0.0000045696 after 9105 LBFGS steps Proposed step size: 0.0000147431 New energy: -10089.7042437186 LBFGS step = 0.000014743 Function value and RMS = -10089.7042437186 0.0000059487 after 9106 LBFGS steps Proposed step size: 0.0000005930 New energy: -10089.7042437466 LBFGS step = 0.000000593 Function value and RMS = -10089.7042437466 0.0000028182 after 9107 LBFGS steps Proposed step size: 0.0000005473 New energy: -10089.7042436879 LBFGS step = 0.000000547 Function value and RMS = -10089.7042436879 0.0000031340 after 9108 LBFGS steps Proposed step size: 0.0000031897 New energy: -10089.7042437652 LBFGS step = 0.000003190 Function value and RMS = -10089.7042437652 0.0000039096 after 9109 LBFGS steps Proposed step size: 0.0000113778 New energy: -10089.7042437159 LBFGS step = 0.000011378 Function value and RMS = -10089.7042437159 0.0000085351 after 9110 LBFGS steps Proposed step size: 0.0000052060 New energy: -10089.7042436879 LBFGS step = 0.000005206 Function value and RMS = -10089.7042436879 0.0000034023 after 9111 LBFGS steps Proposed step size: 0.0000045616 New energy: -10089.7042437354 LBFGS step = 0.000004562 Function value and RMS = -10089.7042437354 0.0000028004 after 9112 LBFGS steps Proposed step size: 0.0000063940 New energy: -10089.7042436544 LBFGS step = 0.000006394 Function value and RMS = -10089.7042436544 0.0000034168 after 9113 LBFGS steps Proposed step size: 0.0000097451 New energy: -10089.7042436879 LBFGS step = 0.000009745 Function value and RMS = -10089.7042436879 0.0000054962 after 9114 LBFGS steps Proposed step size: 0.0000101830 New energy: -10089.7042436590 LBFGS step = 0.000010183 Function value and RMS = -10089.7042436590 0.0000038431 after 9115 LBFGS steps Proposed step size: 0.0000018623 New energy: -10089.7042436963 LBFGS step = 0.000001862 Function value and RMS = -10089.7042436963 0.0000027473 after 9116 LBFGS steps Proposed step size: 0.0000025389 New energy: -10089.7042437224 LBFGS step = 0.000002539 Function value and RMS = -10089.7042437224 0.0000039471 after 9117 LBFGS steps Proposed step size: 0.0000038251 New energy: -10089.7042436646 LBFGS step = 0.000003825 Function value and RMS = -10089.7042436646 0.0000044893 after 9118 LBFGS steps Proposed step size: 0.0000054068 New energy: -10089.7042436916 LBFGS step = 0.000005407 Function value and RMS = -10089.7042436916 0.0000036778 after 9119 LBFGS steps Proposed step size: 0.0000141797 New energy: -10089.7042437112 LBFGS step = 0.000014180 Function value and RMS = -10089.7042437112 0.0000066683 after 9120 LBFGS steps Proposed step size: 0.0000030537 New energy: -10089.7042437019 LBFGS step = 0.000003054 Function value and RMS = -10089.7042437019 0.0000032537 after 9121 LBFGS steps Proposed step size: 0.0000002590 New energy: -10089.7042436926 LBFGS step = 0.000000259 Function value and RMS = -10089.7042436926 0.0000029952 after 9122 LBFGS steps Proposed step size: 0.0000055693 New energy: -10089.7042436376 LBFGS step = 0.000005569 Function value and RMS = -10089.7042436376 0.0000037978 after 9123 LBFGS steps Proposed step size: 0.0000086658 New energy: -10089.7042436674 LBFGS step = 0.000008666 Function value and RMS = -10089.7042436674 0.0000089675 after 9124 LBFGS steps Proposed step size: 0.0000005829 New energy: -10089.7042436702 LBFGS step = 0.000000583 Function value and RMS = -10089.7042436702 0.0000035504 after 9125 LBFGS steps Proposed step size: 0.0000029300 New energy: -10089.7042435976 LBFGS step = 0.000002930 Function value and RMS = -10089.7042435976 0.0000023379 after 9126 LBFGS steps Proposed step size: 0.0000064296 New energy: -10089.7042436711 LBFGS step = 0.000006430 Function value and RMS = -10089.7042436711 0.0000033830 after 9127 LBFGS steps Proposed step size: 0.0000070014 New energy: -10089.7042437335 LBFGS step = 0.000007001 Function value and RMS = -10089.7042437335 0.0000036845 after 9128 LBFGS steps Proposed step size: 0.0000152801 New energy: -10089.7042436786 LBFGS step = 0.000015280 Function value and RMS = -10089.7042436786 0.0000111286 after 9129 LBFGS steps Proposed step size: 0.0000041186 New energy: -10089.7042436358 LBFGS step = 0.000004119 Function value and RMS = -10089.7042436358 0.0000035815 after 9130 LBFGS steps Proposed step size: 0.0000005374 New energy: -10089.7042436739 LBFGS step = 0.000000537 Function value and RMS = -10089.7042436739 0.0000024312 after 9131 LBFGS steps Proposed step size: 0.0000019904 New energy: -10089.7042436274 LBFGS step = 0.000001990 Function value and RMS = -10089.7042436274 0.0000029320 after 9132 LBFGS steps Proposed step size: 0.0000051110 New energy: -10089.7042436488 LBFGS step = 0.000005111 Function value and RMS = -10089.7042436488 0.0000042508 after 9133 LBFGS steps Proposed step size: 0.0000121490 New energy: -10089.7042436628 LBFGS step = 0.000012149 Function value and RMS = -10089.7042436628 0.0000050122 after 9134 LBFGS steps Proposed step size: 0.0000059200 New energy: -10089.7042436888 LBFGS step = 0.000005920 Function value and RMS = -10089.7042436888 0.0000029764 after 9135 LBFGS steps Proposed step size: 0.0000056701 New energy: -10089.7042436562 LBFGS step = 0.000005670 Function value and RMS = -10089.7042436562 0.0000032690 after 9136 LBFGS steps Proposed step size: 0.0000049195 New energy: -10089.7042436069 LBFGS step = 0.000004920 Function value and RMS = -10089.7042436069 0.0000043378 after 9137 LBFGS steps Proposed step size: 0.0000088719 New energy: -10089.7042437112 LBFGS step = 0.000008872 Function value and RMS = -10089.7042437112 0.0000038242 after 9138 LBFGS steps Proposed step size: 0.0000053802 New energy: -10089.7042436488 LBFGS step = 0.000005380 Function value and RMS = -10089.7042436488 0.0000033877 after 9139 LBFGS steps Proposed step size: 0.0000065551 New energy: -10089.7042436562 LBFGS step = 0.000006555 Function value and RMS = -10089.7042436562 0.0000038301 after 9140 LBFGS steps Proposed step size: 0.0000029941 New energy: -10089.7042436423 LBFGS step = 0.000002994 Function value and RMS = -10089.7042436423 0.0000034453 after 9141 LBFGS steps Proposed step size: 0.0000062366 New energy: -10089.7042437280 LBFGS step = 0.000006237 Function value and RMS = -10089.7042437280 0.0000034382 after 9142 LBFGS steps Proposed step size: 0.0000092381 New energy: -10089.7042436711 LBFGS step = 0.000009238 Function value and RMS = -10089.7042436711 0.0000064304 after 9143 LBFGS steps Proposed step size: 0.0000037287 New energy: -10089.7042437242 LBFGS step = 0.000003729 Function value and RMS = -10089.7042437242 0.0000030809 after 9144 LBFGS steps Proposed step size: 0.0000033142 New energy: -10089.7042437103 LBFGS step = 0.000003314 Function value and RMS = -10089.7042437103 0.0000029050 after 9145 LBFGS steps Proposed step size: 0.0000068129 New energy: -10089.7042437112 LBFGS step = 0.000006813 Function value and RMS = -10089.7042437112 0.0000035622 after 9146 LBFGS steps Proposed step size: 0.0000087785 New energy: -10089.7042437103 LBFGS step = 0.000008779 Function value and RMS = -10089.7042437103 0.0000053803 after 9147 LBFGS steps Proposed step size: 0.0000086682 New energy: -10089.7042437363 LBFGS step = 0.000008668 Function value and RMS = -10089.7042437363 0.0000031996 after 9148 LBFGS steps Proposed step size: 0.0000027635 New energy: -10089.7042437373 LBFGS step = 0.000002763 Function value and RMS = -10089.7042437373 0.0000026571 after 9149 LBFGS steps Proposed step size: 0.0000059201 New energy: -10089.7042437000 LBFGS step = 0.000005920 Function value and RMS = -10089.7042437000 0.0000042120 after 9150 LBFGS steps Proposed step size: 0.0000055153 New energy: -10089.7042437261 LBFGS step = 0.000005515 Function value and RMS = -10089.7042437261 0.0000047434 after 9151 LBFGS steps Proposed step size: 0.0000032692 New energy: -10089.7042436833 LBFGS step = 0.000003269 Function value and RMS = -10089.7042436833 0.0000032480 after 9152 LBFGS steps Proposed step size: 0.0000087171 New energy: -10089.7042437652 LBFGS step = 0.000008717 Function value and RMS = -10089.7042437652 0.0000031679 after 9153 LBFGS steps Proposed step size: 0.0000039639 New energy: -10089.7042436926 LBFGS step = 0.000003964 Function value and RMS = -10089.7042436926 0.0000035959 after 9154 LBFGS steps Proposed step size: 0.0000054349 New energy: -10089.7042436544 LBFGS step = 0.000005435 Function value and RMS = -10089.7042436544 0.0000033524 after 9155 LBFGS steps Proposed step size: 0.0000089870 New energy: -10089.7042437280 LBFGS step = 0.000008987 Function value and RMS = -10089.7042437280 0.0000077002 after 9156 LBFGS steps Proposed step size: 0.0000025446 New energy: -10089.7042437019 LBFGS step = 0.000002545 Function value and RMS = -10089.7042437019 0.0000032508 after 9157 LBFGS steps Proposed step size: 0.0000014820 New energy: -10089.7042436171 LBFGS step = 0.000001482 Function value and RMS = -10089.7042436171 0.0000027799 after 9158 LBFGS steps Proposed step size: 0.0000047623 New energy: -10089.7042436954 LBFGS step = 0.000004762 Function value and RMS = -10089.7042436954 0.0000033531 after 9159 LBFGS steps Proposed step size: 0.0000088278 New energy: -10089.7042436665 LBFGS step = 0.000008828 Function value and RMS = -10089.7042436665 0.0000073008 after 9160 LBFGS steps Proposed step size: 0.0000050014 New energy: -10089.7042436823 LBFGS step = 0.000005001 Function value and RMS = -10089.7042436823 0.0000036235 after 9161 LBFGS steps Proposed step size: 0.0000056301 New energy: -10089.7042436805 LBFGS step = 0.000005630 Function value and RMS = -10089.7042436805 0.0000027656 after 9162 LBFGS steps Proposed step size: 0.0000053799 New energy: -10089.7042436851 LBFGS step = 0.000005380 Function value and RMS = -10089.7042436851 0.0000033910 after 9163 LBFGS steps Proposed step size: 0.0000090980 New energy: -10089.7042436879 LBFGS step = 0.000009098 Function value and RMS = -10089.7042436879 0.0000057200 after 9164 LBFGS steps Proposed step size: 0.0000114845 New energy: -10089.7042436954 LBFGS step = 0.000011485 Function value and RMS = -10089.7042436954 0.0000043395 after 9165 LBFGS steps Proposed step size: 0.0000012218 New energy: -10089.7042436870 LBFGS step = 0.000001222 Function value and RMS = -10089.7042436870 0.0000027582 after 9166 LBFGS steps Proposed step size: 0.0000025671 New energy: -10089.7042436590 LBFGS step = 0.000002567 Function value and RMS = -10089.7042436590 0.0000035465 after 9167 LBFGS steps Proposed step size: 0.0000056129 New energy: -10089.7042437028 LBFGS step = 0.000005613 Function value and RMS = -10089.7042437028 0.0000049999 after 9168 LBFGS steps Proposed step size: 0.0000073816 New energy: -10089.7042436814 LBFGS step = 0.000007382 Function value and RMS = -10089.7042436814 0.0000040278 after 9169 LBFGS steps Proposed step size: 0.0000163933 New energy: -10089.7042436972 LBFGS step = 0.000016393 Function value and RMS = -10089.7042436972 0.0000071126 after 9170 LBFGS steps Proposed step size: 0.0000051345 New energy: -10089.7042436395 LBFGS step = 0.000005135 Function value and RMS = -10089.7042436395 0.0000035500 after 9171 LBFGS steps Proposed step size: 0.0000007451 New energy: -10089.7042437233 LBFGS step = 0.000000745 Function value and RMS = -10089.7042437233 0.0000033752 after 9172 LBFGS steps Proposed step size: 0.0000079308 New energy: -10089.7042436842 LBFGS step = 0.000007931 Function value and RMS = -10089.7042436842 0.0000045341 after 9173 LBFGS steps Proposed step size: 0.0000130564 New energy: -10089.7042436488 LBFGS step = 0.000013056 Function value and RMS = -10089.7042436488 0.0000113518 after 9174 LBFGS steps Proposed step size: 0.0000016344 New energy: -10089.7042436395 LBFGS step = 0.000001634 Function value and RMS = -10089.7042436395 0.0000034431 after 9175 LBFGS steps Proposed step size: 0.0000028324 New energy: -10089.7042436693 LBFGS step = 0.000002832 Function value and RMS = -10089.7042436693 0.0000025111 after 9176 LBFGS steps Proposed step size: 0.0000097854 New energy: -10089.7042436497 LBFGS step = 0.000009785 Function value and RMS = -10089.7042436497 0.0000034398 after 9177 LBFGS steps Proposed step size: 0.0000096058 New energy: -10089.7042437559 LBFGS step = 0.000009606 Function value and RMS = -10089.7042437559 0.0000038470 after 9178 LBFGS steps Proposed step size: 0.0000230106 New energy: -10089.7042436637 LBFGS step = 0.000023011 Function value and RMS = -10089.7042436637 0.0000144690 after 9179 LBFGS steps Proposed step size: 0.0000060074 New energy: -10089.7042436618 LBFGS step = 0.000006007 Function value and RMS = -10089.7042436618 0.0000028656 after 9180 LBFGS steps Proposed step size: 0.0000013121 New energy: -10089.7042437010 LBFGS step = 0.000001312 Function value and RMS = -10089.7042437010 0.0000022696 after 9181 LBFGS steps Proposed step size: 0.0000017272 New energy: -10089.7042436870 LBFGS step = 0.000001727 Function value and RMS = -10089.7042436870 0.0000031260 after 9182 LBFGS steps Proposed step size: 0.0000059053 New energy: -10089.7042436572 LBFGS step = 0.000005905 Function value and RMS = -10089.7042436572 0.0000043325 after 9183 LBFGS steps Proposed step size: 0.0000166019 New energy: -10089.7042436916 LBFGS step = 0.000016602 Function value and RMS = -10089.7042436916 0.0000063051 after 9184 LBFGS steps Proposed step size: 0.0000040265 New energy: -10089.7042437168 LBFGS step = 0.000004026 Function value and RMS = -10089.7042437168 0.0000029220 after 9185 LBFGS steps Proposed step size: 0.0000046624 New energy: -10089.7042436274 LBFGS step = 0.000004662 Function value and RMS = -10089.7042436274 0.0000032883 after 9186 LBFGS steps Proposed step size: 0.0000065198 New energy: -10089.7042437047 LBFGS step = 0.000006520 Function value and RMS = -10089.7042437047 0.0000039795 after 9187 LBFGS steps Proposed step size: 0.0000134203 New energy: -10089.7042436758 LBFGS step = 0.000013420 Function value and RMS = -10089.7042436758 0.0000101601 after 9188 LBFGS steps Proposed step size: 0.0000014393 New energy: -10089.7042436898 LBFGS step = 0.000001439 Function value and RMS = -10089.7042436898 0.0000032711 after 9189 LBFGS steps Proposed step size: 0.0000009612 New energy: -10089.7042436972 LBFGS step = 0.000000961 Function value and RMS = -10089.7042436972 0.0000026224 after 9190 LBFGS steps Proposed step size: 0.0000039557 New energy: -10089.7042437112 LBFGS step = 0.000003956 Function value and RMS = -10089.7042437112 0.0000035209 after 9191 LBFGS steps Proposed step size: 0.0000084927 New energy: -10089.7042437335 LBFGS step = 0.000008493 Function value and RMS = -10089.7042437335 0.0000043065 after 9192 LBFGS steps Proposed step size: 0.0000205861 New energy: -10089.7042436982 LBFGS step = 0.000020586 Function value and RMS = -10089.7042436982 0.0000109375 after 9193 LBFGS steps Proposed step size: 0.0000007310 New energy: -10089.7042436739 LBFGS step = 0.000000731 Function value and RMS = -10089.7042436739 0.0000030938 after 9194 LBFGS steps Proposed step size: 0.0000014491 New energy: -10089.7042436944 LBFGS step = 0.000001449 Function value and RMS = -10089.7042436944 0.0000027623 after 9195 LBFGS steps Proposed step size: 0.0000062474 New energy: -10089.7042437373 LBFGS step = 0.000006247 Function value and RMS = -10089.7042437373 0.0000036831 after 9196 LBFGS steps Proposed step size: 0.0000102751 New energy: -10089.7042436386 LBFGS step = 0.000010275 Function value and RMS = -10089.7042436386 0.0000054492 after 9197 LBFGS steps Proposed step size: 0.0000173049 New energy: -10089.7042437186 LBFGS step = 0.000017305 Function value and RMS = -10089.7042437186 0.0000048670 after 9198 LBFGS steps Proposed step size: 0.0000025995 New energy: -10089.7042437121 LBFGS step = 0.000002599 Function value and RMS = -10089.7042437121 0.0000028590 after 9199 LBFGS steps Proposed step size: 0.0000043590 New energy: -10089.7042436190 LBFGS step = 0.000004359 Function value and RMS = -10089.7042436190 0.0000037495 after 9200 LBFGS steps Proposed step size: 0.0000055401 New energy: -10089.7042437000 LBFGS step = 0.000005540 Function value and RMS = -10089.7042437000 0.0000046078 after 9201 LBFGS steps Proposed step size: 0.0000119150 New energy: -10089.7042436898 LBFGS step = 0.000011915 Function value and RMS = -10089.7042436898 0.0000038915 after 9202 LBFGS steps Proposed step size: 0.0000085119 New energy: -10089.7042437792 LBFGS step = 0.000008512 Function value and RMS = -10089.7042437792 0.0000040623 after 9203 LBFGS steps Proposed step size: 0.0000066140 New energy: -10089.7042436711 LBFGS step = 0.000006614 Function value and RMS = -10089.7042436711 0.0000038271 after 9204 LBFGS steps Proposed step size: 0.0000050860 New energy: -10089.7042437252 LBFGS step = 0.000005086 Function value and RMS = -10089.7042437252 0.0000039458 after 9205 LBFGS steps Proposed step size: 0.0000099330 New energy: -10089.7042436330 LBFGS step = 0.000009933 Function value and RMS = -10089.7042436330 0.0000066141 after 9206 LBFGS steps Proposed step size: 0.0000042498 New energy: -10089.7042437326 LBFGS step = 0.000004250 Function value and RMS = -10089.7042437326 0.0000032418 after 9207 LBFGS steps Proposed step size: 0.0000027756 New energy: -10089.7042437037 LBFGS step = 0.000002776 Function value and RMS = -10089.7042437037 0.0000032500 after 9208 LBFGS steps Proposed step size: 0.0000064191 New energy: -10089.7042437159 LBFGS step = 0.000006419 Function value and RMS = -10089.7042437159 0.0000040769 after 9209 LBFGS steps Proposed step size: 0.0000127317 New energy: -10089.7042436916 LBFGS step = 0.000012732 Function value and RMS = -10089.7042436916 0.0000088439 after 9210 LBFGS steps Proposed step size: 0.0000025178 New energy: -10089.7042437606 LBFGS step = 0.000002518 Function value and RMS = -10089.7042437606 0.0000035518 after 9211 LBFGS steps Proposed step size: 0.0000033602 New energy: -10089.7042437131 LBFGS step = 0.000003360 Function value and RMS = -10089.7042437131 0.0000029305 after 9212 LBFGS steps Proposed step size: 0.0000056159 New energy: -10089.7042437131 LBFGS step = 0.000005616 Function value and RMS = -10089.7042437131 0.0000038307 after 9213 LBFGS steps Proposed step size: 0.0000098064 New energy: -10089.7042437382 LBFGS step = 0.000009806 Function value and RMS = -10089.7042437382 0.0000047101 after 9214 LBFGS steps Proposed step size: 0.0000204384 New energy: -10089.7042437550 LBFGS step = 0.000020438 Function value and RMS = -10089.7042437550 0.0000101170 after 9215 LBFGS steps Proposed step size: 0.0000033941 New energy: -10089.7042437233 LBFGS step = 0.000003394 Function value and RMS = -10089.7042437233 0.0000029219 after 9216 LBFGS steps Proposed step size: 0.0000003111 New energy: -10089.7042437186 LBFGS step = 0.000000311 Function value and RMS = -10089.7042437186 0.0000027537 after 9217 LBFGS steps Proposed step size: 0.0000037268 New energy: -10089.7042436879 LBFGS step = 0.000003727 Function value and RMS = -10089.7042436879 0.0000036757 after 9218 LBFGS steps Proposed step size: 0.0000095205 New energy: -10089.7042436963 LBFGS step = 0.000009521 Function value and RMS = -10089.7042436963 0.0000055814 after 9219 LBFGS steps Proposed step size: 0.0000171462 New energy: -10089.7042437149 LBFGS step = 0.000017146 Function value and RMS = -10089.7042437149 0.0000052354 after 9220 LBFGS steps Proposed step size: 0.0000034351 New energy: -10089.7042437419 LBFGS step = 0.000003435 Function value and RMS = -10089.7042437419 0.0000029533 after 9221 LBFGS steps Proposed step size: 0.0000061088 New energy: -10089.7042437000 LBFGS step = 0.000006109 Function value and RMS = -10089.7042437000 0.0000036848 after 9222 LBFGS steps Proposed step size: 0.0000062388 New energy: -10089.7042437652 LBFGS step = 0.000006239 Function value and RMS = -10089.7042437652 0.0000047887 after 9223 LBFGS steps Proposed step size: 0.0000131360 New energy: -10089.7042437643 LBFGS step = 0.000013136 Function value and RMS = -10089.7042437643 0.0000043847 after 9224 LBFGS steps Proposed step size: 0.0000102085 New energy: -10089.7042437633 LBFGS step = 0.000010208 Function value and RMS = -10089.7042437633 0.0000057175 after 9225 LBFGS steps Proposed step size: 0.0000050254 New energy: -10089.7042436851 LBFGS step = 0.000005025 Function value and RMS = -10089.7042436851 0.0000037261 after 9226 LBFGS steps Proposed step size: 0.0000028613 New energy: -10089.7042437317 LBFGS step = 0.000002861 Function value and RMS = -10089.7042437317 0.0000035958 after 9227 LBFGS steps Proposed step size: 0.0000083200 New energy: -10089.7042437047 LBFGS step = 0.000008320 Function value and RMS = -10089.7042437047 0.0000047466 after 9228 LBFGS steps Proposed step size: 0.0000144772 New energy: -10089.7042437475 LBFGS step = 0.000014477 Function value and RMS = -10089.7042437475 0.0000061588 after 9229 LBFGS steps Proposed step size: 0.0000021743 New energy: -10089.7042436795 LBFGS step = 0.000002174 Function value and RMS = -10089.7042436795 0.0000032796 after 9230 LBFGS steps Proposed step size: 0.0000049253 New energy: -10089.7042437429 LBFGS step = 0.000004925 Function value and RMS = -10089.7042437429 0.0000033905 after 9231 LBFGS steps Proposed step size: 0.0000057734 New energy: -10089.7042436758 LBFGS step = 0.000005773 Function value and RMS = -10089.7042436758 0.0000038038 after 9232 LBFGS steps Proposed step size: 0.0000147571 New energy: -10089.7042436805 LBFGS step = 0.000014757 Function value and RMS = -10089.7042436805 0.0000112387 after 9233 LBFGS steps Proposed step size: 0.0000018946 New energy: -10089.7042436982 LBFGS step = 0.000001895 Function value and RMS = -10089.7042436982 0.0000032341 after 9234 LBFGS steps Proposed step size: 0.0000009203 New energy: -10089.7042436637 LBFGS step = 0.000000920 Function value and RMS = -10089.7042436637 0.0000025465 after 9235 LBFGS steps Proposed step size: 0.0000050033 New energy: -10089.7042436525 LBFGS step = 0.000005003 Function value and RMS = -10089.7042436525 0.0000034224 after 9236 LBFGS steps Proposed step size: 0.0000084956 New energy: -10089.7042436553 LBFGS step = 0.000008496 Function value and RMS = -10089.7042436553 0.0000041710 after 9237 LBFGS steps Proposed step size: 0.0000195865 New energy: -10089.7042436590 LBFGS step = 0.000019587 Function value and RMS = -10089.7042436590 0.0000107551 after 9238 LBFGS steps Proposed step size: 0.0000019365 New energy: -10089.7042436553 LBFGS step = 0.000001936 Function value and RMS = -10089.7042436553 0.0000028453 after 9239 LBFGS steps Proposed step size: 0.0000004356 New energy: -10089.7042436516 LBFGS step = 0.000000436 Function value and RMS = -10089.7042436516 0.0000024931 after 9240 LBFGS steps Proposed step size: 0.0000043803 New energy: -10089.7042436330 LBFGS step = 0.000004380 Function value and RMS = -10089.7042436330 0.0000034984 after 9241 LBFGS steps Proposed step size: 0.0000083981 New energy: -10089.7042436721 LBFGS step = 0.000008398 Function value and RMS = -10089.7042436721 0.0000057571 after 9242 LBFGS steps Proposed step size: 0.0000099031 New energy: -10089.7042436963 LBFGS step = 0.000009903 Function value and RMS = -10089.7042436963 0.0000038508 after 9243 LBFGS steps Proposed step size: 0.0000066395 New energy: -10089.7042436870 LBFGS step = 0.000006640 Function value and RMS = -10089.7042436870 0.0000028907 after 9244 LBFGS steps Proposed step size: 0.0000092027 New energy: -10089.7042436982 LBFGS step = 0.000009203 Function value and RMS = -10089.7042436982 0.0000046966 after 9245 LBFGS steps Proposed step size: 0.0000077294 New energy: -10089.7042436721 LBFGS step = 0.000007729 Function value and RMS = -10089.7042436721 0.0000052106 after 9246 LBFGS steps Proposed step size: 0.0000031618 New energy: -10089.7042436916 LBFGS step = 0.000003162 Function value and RMS = -10089.7042436916 0.0000038365 after 9247 LBFGS steps Proposed step size: 0.0000086391 New energy: -10089.7042437317 LBFGS step = 0.000008639 Function value and RMS = -10089.7042437317 0.0000042075 after 9248 LBFGS steps Proposed step size: 0.0000068232 New energy: -10089.7042436451 LBFGS step = 0.000006823 Function value and RMS = -10089.7042436451 0.0000056111 after 9249 LBFGS steps Proposed step size: 0.0000021451 New energy: -10089.7042436982 LBFGS step = 0.000002145 Function value and RMS = -10089.7042436982 0.0000039810 after 9250 LBFGS steps Proposed step size: 0.0000138168 New energy: -10089.7042437429 LBFGS step = 0.000013817 Function value and RMS = -10089.7042437429 0.0000032400 after 9251 LBFGS steps Proposed step size: 0.0000069778 New energy: -10089.7042437568 LBFGS step = 0.000006978 Function value and RMS = -10089.7042437568 0.0000037870 after 9252 LBFGS steps Proposed step size: 0.0000227040 New energy: -10089.7042437196 LBFGS step = 0.000022704 Function value and RMS = -10089.7042437196 0.0000049576 after 9253 LBFGS steps Proposed step size: 0.0000049502 New energy: -10089.7042436628 LBFGS step = 0.000004950 Function value and RMS = -10089.7042436628 0.0000043391 after 9254 LBFGS steps Proposed step size: 0.0000003462 New energy: -10089.7042437019 LBFGS step = 0.000000346 Function value and RMS = -10089.7042437019 0.0000036287 after 9255 LBFGS steps Proposed step size: 0.0000038749 New energy: -10089.7042437112 LBFGS step = 0.000003875 Function value and RMS = -10089.7042437112 0.0000040280 after 9256 LBFGS steps Proposed step size: 0.0000093092 New energy: -10089.7042436339 LBFGS step = 0.000009309 Function value and RMS = -10089.7042436339 0.0000048987 after 9257 LBFGS steps Proposed step size: 0.0000061035 New energy: -10089.7042436972 LBFGS step = 0.000006104 Function value and RMS = -10089.7042436972 0.0000035868 after 9258 LBFGS steps Proposed step size: 0.0000151480 New energy: -10089.7042437214 LBFGS step = 0.000015148 Function value and RMS = -10089.7042437214 0.0000033912 after 9259 LBFGS steps Proposed step size: 0.0000087033 New energy: -10089.7042437065 LBFGS step = 0.000008703 Function value and RMS = -10089.7042437065 0.0000046059 after 9260 LBFGS steps Proposed step size: 0.0000065581 New energy: -10089.7042436833 LBFGS step = 0.000006558 Function value and RMS = -10089.7042436833 0.0000036283 after 9261 LBFGS steps Proposed step size: 0.0000081802 New energy: -10089.7042436786 LBFGS step = 0.000008180 Function value and RMS = -10089.7042436786 0.0000044286 after 9262 LBFGS steps Proposed step size: 0.0000039251 New energy: -10089.7042436283 LBFGS step = 0.000003925 Function value and RMS = -10089.7042436283 0.0000038197 after 9263 LBFGS steps Proposed step size: 0.0000025730 New energy: -10089.7042436963 LBFGS step = 0.000002573 Function value and RMS = -10089.7042436963 0.0000033718 after 9264 LBFGS steps Proposed step size: 0.0000111295 New energy: -10089.7042437335 LBFGS step = 0.000011129 Function value and RMS = -10089.7042437335 0.0000044040 after 9265 LBFGS steps Proposed step size: 0.0000113606 New energy: -10089.7042437084 LBFGS step = 0.000011361 Function value and RMS = -10089.7042437084 0.0000066477 after 9266 LBFGS steps Proposed step size: 0.0000005715 New energy: -10089.7042436721 LBFGS step = 0.000000571 Function value and RMS = -10089.7042436721 0.0000032742 after 9267 LBFGS steps Proposed step size: 0.0000044434 New energy: -10089.7042436954 LBFGS step = 0.000004443 Function value and RMS = -10089.7042436954 0.0000024353 after 9268 LBFGS steps Proposed step size: 0.0000058909 New energy: -10089.7042437475 LBFGS step = 0.000005891 Function value and RMS = -10089.7042437475 0.0000031380 after 9269 LBFGS steps Proposed step size: 0.0000093536 New energy: -10089.7042437457 LBFGS step = 0.000009354 Function value and RMS = -10089.7042437457 0.0000035256 after 9270 LBFGS steps Proposed step size: 0.0000251144 New energy: -10089.7042436488 LBFGS step = 0.000025114 Function value and RMS = -10089.7042436488 0.0000171443 after 9271 LBFGS steps Proposed step size: 0.0000076971 New energy: -10089.7042436600 LBFGS step = 0.000007697 Function value and RMS = -10089.7042436600 0.0000029325 after 9272 LBFGS steps Proposed step size: 0.0000003863 New energy: -10089.7042437075 LBFGS step = 0.000000386 Function value and RMS = -10089.7042437075 0.0000022821 after 9273 LBFGS steps Proposed step size: 0.0000072065 New energy: -10089.7042437075 LBFGS step = 0.000007206 Function value and RMS = -10089.7042437075 0.0000029801 after 9274 LBFGS steps Proposed step size: 0.0000094438 New energy: -10089.7042436386 LBFGS step = 0.000009444 Function value and RMS = -10089.7042436386 0.0000050528 after 9275 LBFGS steps Proposed step size: 0.0000143131 New energy: -10089.7042437028 LBFGS step = 0.000014313 Function value and RMS = -10089.7042437028 0.0000032340 after 9276 LBFGS steps Proposed step size: 0.0000086106 New energy: -10089.7042436628 LBFGS step = 0.000008611 Function value and RMS = -10089.7042436628 0.0000028212 after 9277 LBFGS steps Proposed step size: 0.0000138732 New energy: -10089.7042436758 LBFGS step = 0.000013873 Function value and RMS = -10089.7042436758 0.0000058438 after 9278 LBFGS steps Proposed step size: 0.0000024070 New energy: -10089.7042437121 LBFGS step = 0.000002407 Function value and RMS = -10089.7042437121 0.0000035115 after 9279 LBFGS steps Proposed step size: 0.0000016297 New energy: -10089.7042437242 LBFGS step = 0.000001630 Function value and RMS = -10089.7042437242 0.0000032290 after 9280 LBFGS steps Proposed step size: 0.0000070348 New energy: -10089.7042436944 LBFGS step = 0.000007035 Function value and RMS = -10089.7042436944 0.0000036587 after 9281 LBFGS steps Proposed step size: 0.0000111610 New energy: -10089.7042437149 LBFGS step = 0.000011161 Function value and RMS = -10089.7042437149 0.0000058216 after 9282 LBFGS steps Proposed step size: 0.0000098892 New energy: -10089.7042437317 LBFGS step = 0.000009889 Function value and RMS = -10089.7042437317 0.0000034446 after 9283 LBFGS steps Proposed step size: 0.0000078679 New energy: -10089.7042436711 LBFGS step = 0.000007868 Function value and RMS = -10089.7042436711 0.0000027849 after 9284 LBFGS steps Proposed step size: 0.0000074703 New energy: -10089.7042437391 LBFGS step = 0.000007470 Function value and RMS = -10089.7042437391 0.0000040360 after 9285 LBFGS steps Proposed step size: 0.0000081333 New energy: -10089.7042437121 LBFGS step = 0.000008133 Function value and RMS = -10089.7042437121 0.0000044841 after 9286 LBFGS steps Proposed step size: 0.0000040296 New energy: -10089.7042437149 LBFGS step = 0.000004030 Function value and RMS = -10089.7042437149 0.0000032765 after 9287 LBFGS steps Proposed step size: 0.0000076482 New energy: -10089.7042436730 LBFGS step = 0.000007648 Function value and RMS = -10089.7042436730 0.0000042319 after 9288 LBFGS steps Proposed step size: 0.0000048103 New energy: -10089.7042437186 LBFGS step = 0.000004810 Function value and RMS = -10089.7042437186 0.0000043514 after 9289 LBFGS steps Proposed step size: 0.0000021706 New energy: -10089.7042437540 LBFGS step = 0.000002171 Function value and RMS = -10089.7042437540 0.0000034326 after 9290 LBFGS steps Proposed step size: 0.0000120882 New energy: -10089.7042436823 LBFGS step = 0.000012088 Function value and RMS = -10089.7042436823 0.0000036863 after 9291 LBFGS steps Proposed step size: 0.0000069993 New energy: -10089.7042437447 LBFGS step = 0.000006999 Function value and RMS = -10089.7042437447 0.0000056358 after 9292 LBFGS steps Proposed step size: 0.0000011264 New energy: -10089.7042437121 LBFGS step = 0.000001126 Function value and RMS = -10089.7042437121 0.0000034431 after 9293 LBFGS steps Proposed step size: 0.0000046086 New energy: -10089.7042437419 LBFGS step = 0.000004609 Function value and RMS = -10089.7042437419 0.0000027672 after 9294 LBFGS steps Proposed step size: 0.0000042345 New energy: -10089.7042436767 LBFGS step = 0.000004234 Function value and RMS = -10089.7042436767 0.0000032650 after 9295 LBFGS steps Proposed step size: 0.0000123154 New energy: -10089.7042436637 LBFGS step = 0.000012315 Function value and RMS = -10089.7042436637 0.0000044075 after 9296 LBFGS steps Proposed step size: 0.0000196043 New energy: -10089.7042437373 LBFGS step = 0.000019604 Function value and RMS = -10089.7042437373 0.0000103709 after 9297 LBFGS steps Proposed step size: 0.0000039617 New energy: -10089.7042437494 LBFGS step = 0.000003962 Function value and RMS = -10089.7042437494 0.0000026225 after 9298 LBFGS steps Proposed step size: 0.0000002460 New energy: -10089.7042437019 LBFGS step = 0.000000246 Function value and RMS = -10089.7042437019 0.0000024064 after 9299 LBFGS steps Proposed step size: 0.0000042184 New energy: -10089.7042436711 LBFGS step = 0.000004218 Function value and RMS = -10089.7042436711 0.0000032912 after 9300 LBFGS steps Proposed step size: 0.0000103649 New energy: -10089.7042437075 LBFGS step = 0.000010365 Function value and RMS = -10089.7042437075 0.0000069030 after 9301 LBFGS steps Proposed step size: 0.0000075393 New energy: -10089.7042436879 LBFGS step = 0.000007539 Function value and RMS = -10089.7042436879 0.0000034868 after 9302 LBFGS steps Proposed step size: 0.0000067368 New energy: -10089.7042437866 LBFGS step = 0.000006737 Function value and RMS = -10089.7042437866 0.0000026389 after 9303 LBFGS steps Proposed step size: 0.0000074104 New energy: -10089.7042437019 LBFGS step = 0.000007410 Function value and RMS = -10089.7042437019 0.0000034458 after 9304 LBFGS steps Proposed step size: 0.0000099951 New energy: -10089.7042437056 LBFGS step = 0.000009995 Function value and RMS = -10089.7042437056 0.0000057420 after 9305 LBFGS steps Proposed step size: 0.0000037957 New energy: -10089.7042437438 LBFGS step = 0.000003796 Function value and RMS = -10089.7042437438 0.0000032988 after 9306 LBFGS steps Proposed step size: 0.0000029846 New energy: -10089.7042436358 LBFGS step = 0.000002985 Function value and RMS = -10089.7042436358 0.0000027222 after 9307 LBFGS steps Proposed step size: 0.0000033800 New energy: -10089.7042437531 LBFGS step = 0.000003380 Function value and RMS = -10089.7042437531 0.0000034840 after 9308 LBFGS steps Proposed step size: 0.0000084534 New energy: -10089.7042437410 LBFGS step = 0.000008453 Function value and RMS = -10089.7042437410 0.0000044364 after 9309 LBFGS steps Proposed step size: 0.0000067776 New energy: -10089.7042437177 LBFGS step = 0.000006778 Function value and RMS = -10089.7042437177 0.0000033187 after 9310 LBFGS steps Proposed step size: 0.0000074856 New energy: -10089.7042436488 LBFGS step = 0.000007486 Function value and RMS = -10089.7042436488 0.0000030204 after 9311 LBFGS steps Proposed step size: 0.0000060761 New energy: -10089.7042437615 LBFGS step = 0.000006076 Function value and RMS = -10089.7042437615 0.0000034636 after 9312 LBFGS steps Proposed step size: 0.0000050656 New energy: -10089.7042436283 LBFGS step = 0.000005066 Function value and RMS = -10089.7042436283 0.0000031764 after 9313 LBFGS steps Proposed step size: 0.0000075819 New energy: -10089.7042437037 LBFGS step = 0.000007582 Function value and RMS = -10089.7042437037 0.0000040496 after 9314 LBFGS steps Proposed step size: 0.0000041021 New energy: -10089.7042436888 LBFGS step = 0.000004102 Function value and RMS = -10089.7042436888 0.0000033107 after 9315 LBFGS steps Proposed step size: 0.0000024267 New energy: -10089.7042437354 LBFGS step = 0.000002427 Function value and RMS = -10089.7042437354 0.0000030419 after 9316 LBFGS steps Proposed step size: 0.0000059133 New energy: -10089.7042436888 LBFGS step = 0.000005913 Function value and RMS = -10089.7042436888 0.0000035260 after 9317 LBFGS steps Proposed step size: 0.0000090653 New energy: -10089.7042437121 LBFGS step = 0.000009065 Function value and RMS = -10089.7042437121 0.0000051078 after 9318 LBFGS steps Proposed step size: 0.0000044897 New energy: -10089.7042436786 LBFGS step = 0.000004490 Function value and RMS = -10089.7042436786 0.0000030863 after 9319 LBFGS steps Proposed step size: 0.0000059674 New energy: -10089.7042436749 LBFGS step = 0.000005967 Function value and RMS = -10089.7042436749 0.0000027425 after 9320 LBFGS steps Proposed step size: 0.0000050209 New energy: -10089.7042436916 LBFGS step = 0.000005021 Function value and RMS = -10089.7042436916 0.0000034280 after 9321 LBFGS steps Proposed step size: 0.0000100354 New energy: -10089.7042436488 LBFGS step = 0.000010035 Function value and RMS = -10089.7042436488 0.0000046925 after 9322 LBFGS steps Proposed step size: 0.0000022276 New energy: -10089.7042437354 LBFGS step = 0.000002228 Function value and RMS = -10089.7042437354 0.0000029295 after 9323 LBFGS steps Proposed step size: 0.0000012214 New energy: -10089.7042435883 LBFGS step = 0.000001221 Function value and RMS = -10089.7042435883 0.0000029091 after 9324 LBFGS steps Proposed step size: 0.0000042351 New energy: -10089.7042437950 LBFGS step = 0.000004235 Function value and RMS = -10089.7042437950 0.0000036465 after 9325 LBFGS steps Proposed step size: 0.0000099140 New energy: -10089.7042437522 LBFGS step = 0.000009914 Function value and RMS = -10089.7042437522 0.0000066227 after 9326 LBFGS steps Proposed step size: 0.0000032816 New energy: -10089.7042436693 LBFGS step = 0.000003282 Function value and RMS = -10089.7042436693 0.0000029029 after 9327 LBFGS steps Proposed step size: 0.0000040001 New energy: -10089.7042437242 LBFGS step = 0.000004000 Function value and RMS = -10089.7042437242 0.0000026430 after 9328 LBFGS steps Proposed step size: 0.0000053757 New energy: -10089.7042436739 LBFGS step = 0.000005376 Function value and RMS = -10089.7042436739 0.0000031656 after 9329 LBFGS steps Proposed step size: 0.0000091172 New energy: -10089.7042436777 LBFGS step = 0.000009117 Function value and RMS = -10089.7042436777 0.0000044846 after 9330 LBFGS steps Proposed step size: 0.0000145012 New energy: -10089.7042436805 LBFGS step = 0.000014501 Function value and RMS = -10089.7042436805 0.0000067436 after 9331 LBFGS steps Proposed step size: 0.0000029331 New energy: -10089.7042437149 LBFGS step = 0.000002933 Function value and RMS = -10089.7042437149 0.0000024165 after 9332 LBFGS steps Proposed step size: 0.0000010702 New energy: -10089.7042437466 LBFGS step = 0.000001070 Function value and RMS = -10089.7042437466 0.0000024254 after 9333 LBFGS steps Proposed step size: 0.0000023571 New energy: -10089.7042437112 LBFGS step = 0.000002357 Function value and RMS = -10089.7042437112 0.0000031381 after 9334 LBFGS steps Proposed step size: 0.0000076806 New energy: -10089.7042436963 LBFGS step = 0.000007681 Function value and RMS = -10089.7042436963 0.0000069028 after 9335 LBFGS steps Proposed step size: 0.0000062357 New energy: -10089.7042436739 LBFGS step = 0.000006236 Function value and RMS = -10089.7042436739 0.0000030097 after 9336 LBFGS steps Proposed step size: 0.0000055283 New energy: -10089.7042436656 LBFGS step = 0.000005528 Function value and RMS = -10089.7042436656 0.0000023672 after 9337 LBFGS steps Proposed step size: 0.0000064703 New energy: -10089.7042437186 LBFGS step = 0.000006470 Function value and RMS = -10089.7042437186 0.0000029964 after 9338 LBFGS steps Proposed step size: 0.0000076885 New energy: -10089.7042437177 LBFGS step = 0.000007688 Function value and RMS = -10089.7042437177 0.0000048915 after 9339 LBFGS steps Proposed step size: 0.0000054164 New energy: -10089.7042437354 LBFGS step = 0.000005416 Function value and RMS = -10089.7042437354 0.0000030190 after 9340 LBFGS steps Proposed step size: 0.0000011134 New energy: -10089.7042436823 LBFGS step = 0.000001113 Function value and RMS = -10089.7042436823 0.0000024966 after 9341 LBFGS steps Proposed step size: 0.0000016108 New energy: -10089.7042437149 LBFGS step = 0.000001611 Function value and RMS = -10089.7042437149 0.0000041237 after 9342 LBFGS steps Proposed step size: 0.0000030222 New energy: -10089.7042437270 LBFGS step = 0.000003022 Function value and RMS = -10089.7042437270 0.0000035092 after 9343 LBFGS steps Proposed step size: 0.0000057509 New energy: -10089.7042436646 LBFGS step = 0.000005751 Function value and RMS = -10089.7042436646 0.0000030108 after 9344 LBFGS steps Proposed step size: 0.0000117065 New energy: -10089.7042436963 LBFGS step = 0.000011706 Function value and RMS = -10089.7042436963 0.0000039945 after 9345 LBFGS steps Proposed step size: 0.0000088763 New energy: -10089.7042437512 LBFGS step = 0.000008876 Function value and RMS = -10089.7042437512 0.0000047296 after 9346 LBFGS steps Proposed step size: 0.0000002971 New energy: -10089.7042437140 LBFGS step = 0.000000297 Function value and RMS = -10089.7042437140 0.0000030062 after 9347 LBFGS steps Proposed step size: 0.0000022832 New energy: -10089.7042436982 LBFGS step = 0.000002283 Function value and RMS = -10089.7042436982 0.0000026246 after 9348 LBFGS steps Proposed step size: 0.0000033146 New energy: -10089.7042436628 LBFGS step = 0.000003315 Function value and RMS = -10089.7042436628 0.0000029925 after 9349 LBFGS steps Proposed step size: 0.0000110972 New energy: -10089.7042437149 LBFGS step = 0.000011097 Function value and RMS = -10089.7042437149 0.0000067956 after 9350 LBFGS steps Proposed step size: 0.0000037393 New energy: -10089.7042437764 LBFGS step = 0.000003739 Function value and RMS = -10089.7042437764 0.0000026426 after 9351 LBFGS steps Proposed step size: 0.0000025006 New energy: -10089.7042437103 LBFGS step = 0.000002501 Function value and RMS = -10089.7042437103 0.0000025540 after 9352 LBFGS steps Proposed step size: 0.0000061504 New energy: -10089.7042437503 LBFGS step = 0.000006150 Function value and RMS = -10089.7042437503 0.0000031760 after 9353 LBFGS steps Proposed step size: 0.0000118028 New energy: -10089.7042436907 LBFGS step = 0.000011803 Function value and RMS = -10089.7042436907 0.0000089674 after 9354 LBFGS steps Proposed step size: 0.0000007461 New energy: -10089.7042436851 LBFGS step = 0.000000746 Function value and RMS = -10089.7042436851 0.0000031899 after 9355 LBFGS steps Proposed step size: 0.0000020055 New energy: -10089.7042436404 LBFGS step = 0.000002006 Function value and RMS = -10089.7042436404 0.0000021552 after 9356 LBFGS steps Proposed step size: 0.0000046280 New energy: -10089.7042436134 LBFGS step = 0.000004628 Function value and RMS = -10089.7042436134 0.0000027814 after 9357 LBFGS steps Proposed step size: 0.0000067858 New energy: -10089.7042436907 LBFGS step = 0.000006786 Function value and RMS = -10089.7042436907 0.0000030832 after 9358 LBFGS steps Proposed step size: 0.0000219425 New energy: -10089.7042437494 LBFGS step = 0.000021942 Function value and RMS = -10089.7042437494 0.0000102271 after 9359 LBFGS steps Proposed step size: 0.0000012616 New energy: -10089.7042436898 LBFGS step = 0.000001262 Function value and RMS = -10089.7042436898 0.0000026058 after 9360 LBFGS steps Proposed step size: 0.0000019200 New energy: -10089.7042436851 LBFGS step = 0.000001920 Function value and RMS = -10089.7042436851 0.0000020705 after 9361 LBFGS steps Proposed step size: 0.0000038760 New energy: -10089.7042436758 LBFGS step = 0.000003876 Function value and RMS = -10089.7042436758 0.0000025441 after 9362 LBFGS steps Proposed step size: 0.0000095994 New energy: -10089.7042437363 LBFGS step = 0.000009599 Function value and RMS = -10089.7042437363 0.0000079053 after 9363 LBFGS steps Proposed step size: 0.0000037892 New energy: -10089.7042436879 LBFGS step = 0.000003789 Function value and RMS = -10089.7042436879 0.0000030494 after 9364 LBFGS steps Proposed step size: 0.0000050782 New energy: -10089.7042436777 LBFGS step = 0.000005078 Function value and RMS = -10089.7042436777 0.0000022206 after 9365 LBFGS steps Proposed step size: 0.0000066668 New energy: -10089.7042437261 LBFGS step = 0.000006667 Function value and RMS = -10089.7042437261 0.0000027492 after 9366 LBFGS steps Proposed step size: 0.0000079083 New energy: -10089.7042437280 LBFGS step = 0.000007908 Function value and RMS = -10089.7042437280 0.0000033160 after 9367 LBFGS steps Proposed step size: 0.0000183117 New energy: -10089.7042437727 LBFGS step = 0.000018312 Function value and RMS = -10089.7042437727 0.0000097078 after 9368 LBFGS steps Proposed step size: 0.0000045761 New energy: -10089.7042437550 LBFGS step = 0.000004576 Function value and RMS = -10089.7042437550 0.0000024192 after 9369 LBFGS steps Proposed step size: 0.0000017502 New energy: -10089.7042436451 LBFGS step = 0.000001750 Function value and RMS = -10089.7042436451 0.0000021498 after 9370 LBFGS steps Proposed step size: 0.0000014286 New energy: -10089.7042436898 LBFGS step = 0.000001429 Function value and RMS = -10089.7042436898 0.0000028182 after 9371 LBFGS steps Proposed step size: 0.0000077638 New energy: -10089.7042436833 LBFGS step = 0.000007764 Function value and RMS = -10089.7042436833 0.0000060689 after 9372 LBFGS steps Proposed step size: 0.0000067436 New energy: -10089.7042437065 LBFGS step = 0.000006744 Function value and RMS = -10089.7042437065 0.0000030877 after 9373 LBFGS steps Proposed step size: 0.0000084145 New energy: -10089.7042437252 LBFGS step = 0.000008414 Function value and RMS = -10089.7042437252 0.0000022900 after 9374 LBFGS steps Proposed step size: 0.0000079640 New energy: -10089.7042437755 LBFGS step = 0.000007964 Function value and RMS = -10089.7042437755 0.0000029979 after 9375 LBFGS steps Proposed step size: 0.0000102988 New energy: -10089.7042437159 LBFGS step = 0.000010299 Function value and RMS = -10089.7042437159 0.0000044689 after 9376 LBFGS steps Proposed step size: 0.0000064251 New energy: -10089.7042436423 LBFGS step = 0.000006425 Function value and RMS = -10089.7042436423 0.0000030589 after 9377 LBFGS steps Proposed step size: 0.0000018831 New energy: -10089.7042437578 LBFGS step = 0.000001883 Function value and RMS = -10089.7042437578 0.0000025780 after 9378 LBFGS steps Proposed step size: 0.0000027999 New energy: -10089.7042436581 LBFGS step = 0.000002800 Function value and RMS = -10089.7042436581 0.0000046741 after 9379 LBFGS steps Proposed step size: 0.0000025986 New energy: -10089.7042436609 LBFGS step = 0.000002599 Function value and RMS = -10089.7042436609 0.0000031624 after 9380 LBFGS steps Proposed step size: 0.0000076977 New energy: -10089.7042436833 LBFGS step = 0.000007698 Function value and RMS = -10089.7042436833 0.0000027401 after 9381 LBFGS steps Proposed step size: 0.0000105090 New energy: -10089.7042437028 LBFGS step = 0.000010509 Function value and RMS = -10089.7042437028 0.0000040603 after 9382 LBFGS steps Proposed step size: 0.0000106357 New energy: -10089.7042436833 LBFGS step = 0.000010636 Function value and RMS = -10089.7042436833 0.0000032793 after 9383 LBFGS steps Proposed step size: 0.0000051578 New energy: -10089.7042437177 LBFGS step = 0.000005158 Function value and RMS = -10089.7042437177 0.0000028110 after 9384 LBFGS steps Proposed step size: 0.0000068883 New energy: -10089.7042437149 LBFGS step = 0.000006888 Function value and RMS = -10089.7042437149 0.0000048549 after 9385 LBFGS steps Proposed step size: 0.0000026719 New energy: -10089.7042436535 LBFGS step = 0.000002672 Function value and RMS = -10089.7042436535 0.0000037364 after 9386 LBFGS steps Proposed step size: 0.0000003650 New energy: -10089.7042437177 LBFGS step = 0.000000365 Function value and RMS = -10089.7042437177 0.0000028000 after 9387 LBFGS steps Proposed step size: 0.0000047366 New energy: -10089.7042437000 LBFGS step = 0.000004737 Function value and RMS = -10089.7042437000 0.0000027730 after 9388 LBFGS steps Proposed step size: 0.0000087156 New energy: -10089.7042437540 LBFGS step = 0.000008716 Function value and RMS = -10089.7042437540 0.0000042508 after 9389 LBFGS steps Proposed step size: 0.0000070876 New energy: -10089.7042437093 LBFGS step = 0.000007088 Function value and RMS = -10089.7042437093 0.0000029931 after 9390 LBFGS steps Proposed step size: 0.0000120403 New energy: -10089.7042437568 LBFGS step = 0.000012040 Function value and RMS = -10089.7042437568 0.0000027137 after 9391 LBFGS steps Proposed step size: 0.0000081827 New energy: -10089.7042436963 LBFGS step = 0.000008183 Function value and RMS = -10089.7042436963 0.0000039733 after 9392 LBFGS steps Proposed step size: 0.0000014240 New energy: -10089.7042437354 LBFGS step = 0.000001424 Function value and RMS = -10089.7042437354 0.0000027890 after 9393 LBFGS steps Proposed step size: 0.0000012439 New energy: -10089.7042436944 LBFGS step = 0.000001244 Function value and RMS = -10089.7042436944 0.0000027048 after 9394 LBFGS steps Proposed step size: 0.0000027394 New energy: -10089.7042437680 LBFGS step = 0.000002739 Function value and RMS = -10089.7042437680 0.0000038493 after 9395 LBFGS steps Proposed step size: 0.0000042333 New energy: -10089.7042436935 LBFGS step = 0.000004233 Function value and RMS = -10089.7042436935 0.0000028773 after 9396 LBFGS steps Proposed step size: 0.0000090562 New energy: -10089.7042437205 LBFGS step = 0.000009056 Function value and RMS = -10089.7042437205 0.0000029623 after 9397 LBFGS steps Proposed step size: 0.0000089419 New energy: -10089.7042436870 LBFGS step = 0.000008942 Function value and RMS = -10089.7042436870 0.0000040285 after 9398 LBFGS steps Proposed step size: 0.0000011132 New energy: -10089.7042437168 LBFGS step = 0.000001113 Function value and RMS = -10089.7042437168 0.0000025298 after 9399 LBFGS steps Proposed step size: 0.0000032649 New energy: -10089.7042437000 LBFGS step = 0.000003265 Function value and RMS = -10089.7042437000 0.0000024830 after 9400 LBFGS steps Proposed step size: 0.0000042672 New energy: -10089.7042437177 LBFGS step = 0.000004267 Function value and RMS = -10089.7042437177 0.0000027806 after 9401 LBFGS steps Proposed step size: 0.0000115229 New energy: -10089.7042437755 LBFGS step = 0.000011523 Function value and RMS = -10089.7042437755 0.0000082004 after 9402 LBFGS steps Proposed step size: 0.0000017242 New energy: -10089.7042437531 LBFGS step = 0.000001724 Function value and RMS = -10089.7042437531 0.0000025675 after 9403 LBFGS steps Proposed step size: 0.0000014882 New energy: -10089.7042437037 LBFGS step = 0.000001488 Function value and RMS = -10089.7042437037 0.0000019018 after 9404 LBFGS steps Proposed step size: 0.0000045909 New energy: -10089.7042437075 LBFGS step = 0.000004591 Function value and RMS = -10089.7042437075 0.0000025560 after 9405 LBFGS steps Proposed step size: 0.0000055666 New energy: -10089.7042436721 LBFGS step = 0.000005567 Function value and RMS = -10089.7042436721 0.0000029731 after 9406 LBFGS steps Proposed step size: 0.0000120258 New energy: -10089.7042437224 LBFGS step = 0.000012026 Function value and RMS = -10089.7042437224 0.0000077703 after 9407 LBFGS steps Proposed step size: 0.0000011934 New energy: -10089.7042436851 LBFGS step = 0.000001193 Function value and RMS = -10089.7042436851 0.0000020715 after 9408 LBFGS steps Proposed step size: 0.0000006322 New energy: -10089.7042436451 LBFGS step = 0.000000632 Function value and RMS = -10089.7042436451 0.0000019448 after 9409 LBFGS steps Proposed step size: 0.0000017457 New energy: -10089.7042436646 LBFGS step = 0.000001746 Function value and RMS = -10089.7042436646 0.0000027838 after 9410 LBFGS steps Proposed step size: 0.0000070420 New energy: -10089.7042436758 LBFGS step = 0.000007042 Function value and RMS = -10089.7042436758 0.0000060021 after 9411 LBFGS steps Proposed step size: 0.0000026526 New energy: -10089.7042436562 LBFGS step = 0.000002653 Function value and RMS = -10089.7042436562 0.0000027531 after 9412 LBFGS steps Proposed step size: 0.0000037586 New energy: -10089.7042436935 LBFGS step = 0.000003759 Function value and RMS = -10089.7042436935 0.0000021667 after 9413 LBFGS steps Proposed step size: 0.0000052799 New energy: -10089.7042437671 LBFGS step = 0.000005280 Function value and RMS = -10089.7042437671 0.0000026533 after 9414 LBFGS steps Proposed step size: 0.0000089796 New energy: -10089.7042437457 LBFGS step = 0.000008980 Function value and RMS = -10089.7042437457 0.0000040611 after 9415 LBFGS steps Proposed step size: 0.0000074803 New energy: -10089.7042436358 LBFGS step = 0.000007480 Function value and RMS = -10089.7042436358 0.0000046065 after 9416 LBFGS steps Proposed step size: 0.0000003250 New energy: -10089.7042436609 LBFGS step = 0.000000325 Function value and RMS = -10089.7042436609 0.0000024231 after 9417 LBFGS steps Proposed step size: 0.0000017730 New energy: -10089.7042436982 LBFGS step = 0.000001773 Function value and RMS = -10089.7042436982 0.0000023343 after 9418 LBFGS steps Proposed step size: 0.0000033401 New energy: -10089.7042436535 LBFGS step = 0.000003340 Function value and RMS = -10089.7042436535 0.0000027608 after 9419 LBFGS steps Proposed step size: 0.0000131089 New energy: -10089.7042436963 LBFGS step = 0.000013109 Function value and RMS = -10089.7042436963 0.0000062334 after 9420 LBFGS steps Proposed step size: 0.0000060100 New energy: -10089.7042437075 LBFGS step = 0.000006010 Function value and RMS = -10089.7042437075 0.0000026172 after 9421 LBFGS steps Proposed step size: 0.0000020220 New energy: -10089.7042436749 LBFGS step = 0.000002022 Function value and RMS = -10089.7042436749 0.0000021468 after 9422 LBFGS steps Proposed step size: 0.0000055264 New energy: -10089.7042436581 LBFGS step = 0.000005526 Function value and RMS = -10089.7042436581 0.0000027455 after 9423 LBFGS steps Proposed step size: 0.0000062947 New energy: -10089.7042437214 LBFGS step = 0.000006295 Function value and RMS = -10089.7042437214 0.0000036369 after 9424 LBFGS steps Proposed step size: 0.0000082300 New energy: -10089.7042436749 LBFGS step = 0.000008230 Function value and RMS = -10089.7042436749 0.0000027083 after 9425 LBFGS steps Proposed step size: 0.0000052312 New energy: -10089.7042437317 LBFGS step = 0.000005231 Function value and RMS = -10089.7042437317 0.0000023666 after 9426 LBFGS steps Proposed step size: 0.0000069236 New energy: -10089.7042436851 LBFGS step = 0.000006924 Function value and RMS = -10089.7042436851 0.0000036175 after 9427 LBFGS steps Proposed step size: 0.0000022083 New energy: -10089.7042436656 LBFGS step = 0.000002208 Function value and RMS = -10089.7042436656 0.0000028111 after 9428 LBFGS steps Proposed step size: 0.0000037167 New energy: -10089.7042437429 LBFGS step = 0.000003717 Function value and RMS = -10089.7042437429 0.0000025074 after 9429 LBFGS steps Proposed step size: 0.0000067180 New energy: -10089.7042436684 LBFGS step = 0.000006718 Function value and RMS = -10089.7042436684 0.0000031782 after 9430 LBFGS steps Proposed step size: 0.0000080055 New energy: -10089.7042436451 LBFGS step = 0.000008006 Function value and RMS = -10089.7042436451 0.0000035065 after 9431 LBFGS steps Proposed step size: 0.0000040541 New energy: -10089.7042437363 LBFGS step = 0.000004054 Function value and RMS = -10089.7042437363 0.0000025719 after 9432 LBFGS steps Proposed step size: 0.0000063450 New energy: -10089.7042437475 LBFGS step = 0.000006345 Function value and RMS = -10089.7042437475 0.0000025285 after 9433 LBFGS steps Proposed step size: 0.0000037897 New energy: -10089.7042437131 LBFGS step = 0.000003790 Function value and RMS = -10089.7042437131 0.0000031044 after 9434 LBFGS steps Proposed step size: 0.0000055935 New energy: -10089.7042436395 LBFGS step = 0.000005594 Function value and RMS = -10089.7042436395 0.0000027023 after 9435 LBFGS steps Proposed step size: 0.0000091986 New energy: -10089.7042436814 LBFGS step = 0.000009199 Function value and RMS = -10089.7042436814 0.0000056203 after 9436 LBFGS steps Proposed step size: 0.0000002682 New energy: -10089.7042437308 LBFGS step = 0.000000268 Function value and RMS = -10089.7042437308 0.0000022897 after 9437 LBFGS steps Proposed step size: 0.0000010396 New energy: -10089.7042437568 LBFGS step = 0.000001040 Function value and RMS = -10089.7042437568 0.0000021902 after 9438 LBFGS steps Proposed step size: 0.0000044494 New energy: -10089.7042436861 LBFGS step = 0.000004449 Function value and RMS = -10089.7042436861 0.0000028602 after 9439 LBFGS steps Proposed step size: 0.0000074483 New energy: -10089.7042437335 LBFGS step = 0.000007448 Function value and RMS = -10089.7042437335 0.0000034458 after 9440 LBFGS steps Proposed step size: 0.0000134165 New energy: -10089.7042437056 LBFGS step = 0.000013417 Function value and RMS = -10089.7042437056 0.0000057697 after 9441 LBFGS steps Proposed step size: 0.0000012044 New energy: -10089.7042437084 LBFGS step = 0.000001204 Function value and RMS = -10089.7042437084 0.0000020653 after 9442 LBFGS steps Proposed step size: 0.0000007854 New energy: -10089.7042437559 LBFGS step = 0.000000785 Function value and RMS = -10089.7042437559 0.0000021606 after 9443 LBFGS steps Proposed step size: 0.0000037515 New energy: -10089.7042436823 LBFGS step = 0.000003752 Function value and RMS = -10089.7042436823 0.0000027253 after 9444 LBFGS steps Proposed step size: 0.0000077089 New energy: -10089.7042437000 LBFGS step = 0.000007709 Function value and RMS = -10089.7042437000 0.0000046375 after 9445 LBFGS steps Proposed step size: 0.0000098995 New energy: -10089.7042437261 LBFGS step = 0.000009900 Function value and RMS = -10089.7042437261 0.0000027296 after 9446 LBFGS steps Proposed step size: 0.0000028240 New energy: -10089.7042436739 LBFGS step = 0.000002824 Function value and RMS = -10089.7042436739 0.0000020042 after 9447 LBFGS steps Proposed step size: 0.0000036468 New energy: -10089.7042436721 LBFGS step = 0.000003647 Function value and RMS = -10089.7042436721 0.0000030518 after 9448 LBFGS steps Proposed step size: 0.0000044790 New energy: -10089.7042436609 LBFGS step = 0.000004479 Function value and RMS = -10089.7042436609 0.0000036811 after 9449 LBFGS steps Proposed step size: 0.0000040747 New energy: -10089.7042437326 LBFGS step = 0.000004075 Function value and RMS = -10089.7042437326 0.0000028288 after 9450 LBFGS steps Proposed step size: 0.0000087853 New energy: -10089.7042437186 LBFGS step = 0.000008785 Function value and RMS = -10089.7042437186 0.0000037946 after 9451 LBFGS steps Proposed step size: 0.0000053878 New energy: -10089.7042436823 LBFGS step = 0.000005388 Function value and RMS = -10089.7042436823 0.0000036840 after 9452 LBFGS steps Proposed step size: 0.0000004882 New energy: -10089.7042437056 LBFGS step = 0.000000488 Function value and RMS = -10089.7042437056 0.0000026719 after 9453 LBFGS steps Proposed step size: 0.0000052039 New energy: -10089.7042436963 LBFGS step = 0.000005204 Function value and RMS = -10089.7042436963 0.0000023069 after 9454 LBFGS steps Proposed step size: 0.0000043503 New energy: -10089.7042437177 LBFGS step = 0.000004350 Function value and RMS = -10089.7042437177 0.0000031194 after 9455 LBFGS steps Proposed step size: 0.0000071081 New energy: -10089.7042437475 LBFGS step = 0.000007108 Function value and RMS = -10089.7042437475 0.0000027181 after 9456 LBFGS steps Proposed step size: 0.0000079991 New energy: -10089.7042437112 LBFGS step = 0.000007999 Function value and RMS = -10089.7042437112 0.0000079715 after 9457 LBFGS steps Proposed step size: 0.0000013595 New energy: -10089.7042437298 LBFGS step = 0.000001359 Function value and RMS = -10089.7042437298 0.0000022507 after 9458 LBFGS steps Proposed step size: 0.0000002216 New energy: -10089.7042437019 LBFGS step = 0.000000222 Function value and RMS = -10089.7042437019 0.0000017041 after 9459 LBFGS steps Proposed step size: 0.0000020885 New energy: -10089.7042437391 LBFGS step = 0.000002089 Function value and RMS = -10089.7042437391 0.0000023761 after 9460 LBFGS steps Proposed step size: 0.0000047010 New energy: -10089.7042436851 LBFGS step = 0.000004701 Function value and RMS = -10089.7042436851 0.0000029093 after 9461 LBFGS steps Proposed step size: 0.0000101096 New energy: -10089.7042437140 LBFGS step = 0.000010110 Function value and RMS = -10089.7042437140 0.0000047201 after 9462 LBFGS steps Proposed step size: 0.0000013595 New energy: -10089.7042437000 LBFGS step = 0.000001360 Function value and RMS = -10089.7042437000 0.0000020206 after 9463 LBFGS steps Proposed step size: 0.0000016418 New energy: -10089.7042436721 LBFGS step = 0.000001642 Function value and RMS = -10089.7042436721 0.0000021175 after 9464 LBFGS steps Proposed step size: 0.0000047484 New energy: -10089.7042436711 LBFGS step = 0.000004748 Function value and RMS = -10089.7042436711 0.0000026369 after 9465 LBFGS steps Proposed step size: 0.0000100837 New energy: -10089.7042436646 LBFGS step = 0.000010084 Function value and RMS = -10089.7042436646 0.0000066624 after 9466 LBFGS steps Proposed step size: 0.0000028573 New energy: -10089.7042437010 LBFGS step = 0.000002857 Function value and RMS = -10089.7042437010 0.0000025338 after 9467 LBFGS steps Proposed step size: 0.0000026428 New energy: -10089.7042436944 LBFGS step = 0.000002643 Function value and RMS = -10089.7042436944 0.0000017107 after 9468 LBFGS steps Proposed step size: 0.0000044287 New energy: -10089.7042437037 LBFGS step = 0.000004429 Function value and RMS = -10089.7042437037 0.0000022707 after 9469 LBFGS steps Proposed step size: 0.0000064145 New energy: -10089.7042437233 LBFGS step = 0.000006415 Function value and RMS = -10089.7042437233 0.0000024400 after 9470 LBFGS steps Proposed step size: 0.0000162171 New energy: -10089.7042437475 LBFGS step = 0.000016217 Function value and RMS = -10089.7042437475 0.0000103014 after 9471 LBFGS steps Proposed step size: 0.0000015301 New energy: -10089.7042437214 LBFGS step = 0.000001530 Function value and RMS = -10089.7042437214 0.0000021612 after 9472 LBFGS steps Proposed step size: 0.0000001613 New energy: -10089.7042437391 LBFGS step = 0.000000161 Function value and RMS = -10089.7042437391 0.0000016319 after 9473 LBFGS steps Proposed step size: 0.0000036925 New energy: -10089.7042437242 LBFGS step = 0.000003692 Function value and RMS = -10089.7042437242 0.0000021776 after 9474 LBFGS steps Proposed step size: 0.0000071724 New energy: -10089.7042437121 LBFGS step = 0.000007172 Function value and RMS = -10089.7042437121 0.0000031294 after 9475 LBFGS steps Proposed step size: 0.0000134724 New energy: -10089.7042437363 LBFGS step = 0.000013472 Function value and RMS = -10089.7042437363 0.0000039324 after 9476 LBFGS steps Proposed step size: 0.0000023158 New energy: -10089.7042437484 LBFGS step = 0.000002316 Function value and RMS = -10089.7042437484 0.0000021350 after 9477 LBFGS steps Proposed step size: 0.0000019644 New energy: -10089.7042437093 LBFGS step = 0.000001964 Function value and RMS = -10089.7042437093 0.0000023232 after 9478 LBFGS steps Proposed step size: 0.0000034792 New energy: -10089.7042437065 LBFGS step = 0.000003479 Function value and RMS = -10089.7042437065 0.0000028764 after 9479 LBFGS steps Proposed step size: 0.0000089079 New energy: -10089.7042437298 LBFGS step = 0.000008908 Function value and RMS = -10089.7042437298 0.0000041467 after 9480 LBFGS steps Proposed step size: 0.0000037725 New energy: -10089.7042436916 LBFGS step = 0.000003773 Function value and RMS = -10089.7042436916 0.0000020866 after 9481 LBFGS steps Proposed step size: 0.0000039986 New energy: -10089.7042437196 LBFGS step = 0.000003999 Function value and RMS = -10089.7042437196 0.0000023284 after 9482 LBFGS steps Proposed step size: 0.0000041110 New energy: -10089.7042437112 LBFGS step = 0.000004111 Function value and RMS = -10089.7042437112 0.0000027489 after 9483 LBFGS steps Proposed step size: 0.0000142723 New energy: -10089.7042437159 LBFGS step = 0.000014272 Function value and RMS = -10089.7042437159 0.0000064801 after 9484 LBFGS steps Proposed step size: 0.0000007312 New energy: -10089.7042436786 LBFGS step = 0.000000731 Function value and RMS = -10089.7042436786 0.0000020359 after 9485 LBFGS steps Proposed step size: 0.0000005906 New energy: -10089.7042436609 LBFGS step = 0.000000591 Function value and RMS = -10089.7042436609 0.0000019920 after 9486 LBFGS steps Proposed step size: 0.0000023477 New energy: -10089.7042437075 LBFGS step = 0.000002348 Function value and RMS = -10089.7042437075 0.0000025269 after 9487 LBFGS steps Proposed step size: 0.0000067849 New energy: -10089.7042436823 LBFGS step = 0.000006785 Function value and RMS = -10089.7042436823 0.0000043835 after 9488 LBFGS steps Proposed step size: 0.0000066768 New energy: -10089.7042437568 LBFGS step = 0.000006677 Function value and RMS = -10089.7042437568 0.0000025273 after 9489 LBFGS steps Proposed step size: 0.0000042166 New energy: -10089.7042436898 LBFGS step = 0.000004217 Function value and RMS = -10089.7042436898 0.0000020025 after 9490 LBFGS steps Proposed step size: 0.0000064435 New energy: -10089.7042436833 LBFGS step = 0.000006444 Function value and RMS = -10089.7042436833 0.0000028624 after 9491 LBFGS steps Proposed step size: 0.0000055483 New energy: -10089.7042436264 LBFGS step = 0.000005548 Function value and RMS = -10089.7042436264 0.0000033389 after 9492 LBFGS steps Proposed step size: 0.0000023601 New energy: -10089.7042437242 LBFGS step = 0.000002360 Function value and RMS = -10089.7042437242 0.0000021964 after 9493 LBFGS steps Proposed step size: 0.0000023949 New energy: -10089.7042437280 LBFGS step = 0.000002395 Function value and RMS = -10089.7042437280 0.0000021825 after 9494 LBFGS steps Proposed step size: 0.0000017991 New energy: -10089.7042437205 LBFGS step = 0.000001799 Function value and RMS = -10089.7042437205 0.0000032100 after 9495 LBFGS steps Proposed step size: 0.0000017413 New energy: -10089.7042437764 LBFGS step = 0.000001741 Function value and RMS = -10089.7042437764 0.0000023942 after 9496 LBFGS steps Proposed step size: 0.0000057790 New energy: -10089.7042436721 LBFGS step = 0.000005779 Function value and RMS = -10089.7042436721 0.0000022247 after 9497 LBFGS steps Proposed step size: 0.0000045249 New energy: -10089.7042436749 LBFGS step = 0.000004525 Function value and RMS = -10089.7042436749 0.0000026174 after 9498 LBFGS steps Proposed step size: 0.0000068566 New energy: -10089.7042436907 LBFGS step = 0.000006857 Function value and RMS = -10089.7042436907 0.0000024367 after 9499 LBFGS steps Proposed step size: 0.0000056791 New energy: -10089.7042437168 LBFGS step = 0.000005679 Function value and RMS = -10089.7042437168 0.0000036989 after 9500 LBFGS steps Proposed step size: 0.0000045225 New energy: -10089.7042436944 LBFGS step = 0.000004523 Function value and RMS = -10089.7042436944 0.0000025156 after 9501 LBFGS steps Proposed step size: 0.0000007363 New energy: -10089.7042436590 LBFGS step = 0.000000736 Function value and RMS = -10089.7042436590 0.0000020317 after 9502 LBFGS steps Proposed step size: 0.0000007815 New energy: -10089.7042437047 LBFGS step = 0.000000781 Function value and RMS = -10089.7042437047 0.0000023295 after 9503 LBFGS steps Proposed step size: 0.0000038238 New energy: -10089.7042437401 LBFGS step = 0.000003824 Function value and RMS = -10089.7042437401 0.0000037076 after 9504 LBFGS steps Proposed step size: 0.0000038257 New energy: -10089.7042437335 LBFGS step = 0.000003826 Function value and RMS = -10089.7042437335 0.0000022795 after 9505 LBFGS steps Proposed step size: 0.0000078933 New energy: -10089.7042437186 LBFGS step = 0.000007893 Function value and RMS = -10089.7042437186 0.0000022198 after 9506 LBFGS steps Proposed step size: 0.0000044720 New energy: -10089.7042437475 LBFGS step = 0.000004472 Function value and RMS = -10089.7042437475 0.0000027493 after 9507 LBFGS steps Proposed step size: 0.0000059547 New energy: -10089.7042436330 LBFGS step = 0.000005955 Function value and RMS = -10089.7042436330 0.0000025424 after 9508 LBFGS steps Proposed step size: 0.0000039331 New energy: -10089.7042437578 LBFGS step = 0.000003933 Function value and RMS = -10089.7042437578 0.0000025436 after 9509 LBFGS steps Proposed step size: 0.0000029382 New energy: -10089.7042436805 LBFGS step = 0.000002938 Function value and RMS = -10089.7042436805 0.0000025432 after 9510 LBFGS steps Proposed step size: 0.0000024360 New energy: -10089.7042437047 LBFGS step = 0.000002436 Function value and RMS = -10089.7042437047 0.0000021634 after 9511 LBFGS steps Proposed step size: 0.0000061304 New energy: -10089.7042437522 LBFGS step = 0.000006130 Function value and RMS = -10089.7042437522 0.0000030006 after 9512 LBFGS steps Proposed step size: 0.0000069827 New energy: -10089.7042437131 LBFGS step = 0.000006983 Function value and RMS = -10089.7042437131 0.0000026311 after 9513 LBFGS steps Proposed step size: 0.0000044411 New energy: -10089.7042436870 LBFGS step = 0.000004441 Function value and RMS = -10089.7042436870 0.0000021684 after 9514 LBFGS steps Proposed step size: 0.0000083097 New energy: -10089.7042436833 LBFGS step = 0.000008310 Function value and RMS = -10089.7042436833 0.0000029191 after 9515 LBFGS steps Proposed step size: 0.0000039905 New energy: -10089.7042437196 LBFGS step = 0.000003990 Function value and RMS = -10089.7042437196 0.0000027977 after 9516 LBFGS steps Proposed step size: 0.0000011462 New energy: -10089.7042437680 LBFGS step = 0.000001146 Function value and RMS = -10089.7042437680 0.0000022462 after 9517 LBFGS steps Proposed step size: 0.0000040766 New energy: -10089.7042437047 LBFGS step = 0.000004077 Function value and RMS = -10089.7042437047 0.0000024780 after 9518 LBFGS steps Proposed step size: 0.0000049017 New energy: -10089.7042436954 LBFGS step = 0.000004902 Function value and RMS = -10089.7042436954 0.0000035038 after 9519 LBFGS steps Proposed step size: 0.0000029272 New energy: -10089.7042436311 LBFGS step = 0.000002927 Function value and RMS = -10089.7042436311 0.0000023473 after 9520 LBFGS steps Proposed step size: 0.0000069789 New energy: -10089.7042437289 LBFGS step = 0.000006979 Function value and RMS = -10089.7042437289 0.0000019152 after 9521 LBFGS steps Proposed step size: 0.0000034306 New energy: -10089.7042437335 LBFGS step = 0.000003431 Function value and RMS = -10089.7042437335 0.0000025523 after 9522 LBFGS steps Proposed step size: 0.0000051167 New energy: -10089.7042436739 LBFGS step = 0.000005117 Function value and RMS = -10089.7042436739 0.0000022113 after 9523 LBFGS steps Proposed step size: 0.0000057242 New energy: -10089.7042437438 LBFGS step = 0.000005724 Function value and RMS = -10089.7042437438 0.0000042096 after 9524 LBFGS steps Proposed step size: 0.0000019385 New energy: -10089.7042436823 LBFGS step = 0.000001939 Function value and RMS = -10089.7042436823 0.0000020821 after 9525 LBFGS steps Proposed step size: 0.0000022211 New energy: -10089.7042436767 LBFGS step = 0.000002221 Function value and RMS = -10089.7042436767 0.0000019184 after 9526 LBFGS steps Proposed step size: 0.0000048597 New energy: -10089.7042437419 LBFGS step = 0.000004860 Function value and RMS = -10089.7042437419 0.0000024189 after 9527 LBFGS steps Proposed step size: 0.0000106338 New energy: -10089.7042436702 LBFGS step = 0.000010634 Function value and RMS = -10089.7042436702 0.0000061089 after 9528 LBFGS steps Proposed step size: 0.0000001651 New energy: -10089.7042436972 LBFGS step = 0.000000165 Function value and RMS = -10089.7042436972 0.0000021551 after 9529 LBFGS steps Proposed step size: 0.0000008381 New energy: -10089.7042437280 LBFGS step = 0.000000838 Function value and RMS = -10089.7042437280 0.0000015803 after 9530 LBFGS steps Proposed step size: 0.0000029936 New energy: -10089.7042436684 LBFGS step = 0.000002994 Function value and RMS = -10089.7042436684 0.0000025130 after 9531 LBFGS steps Proposed step size: 0.0000038631 New energy: -10089.7042437252 LBFGS step = 0.000003863 Function value and RMS = -10089.7042437252 0.0000027772 after 9532 LBFGS steps Proposed step size: 0.0000072447 New energy: -10089.7042437429 LBFGS step = 0.000007245 Function value and RMS = -10089.7042437429 0.0000039894 after 9533 LBFGS steps Proposed step size: 0.0000010462 New energy: -10089.7042436814 LBFGS step = 0.000001046 Function value and RMS = -10089.7042436814 0.0000023104 after 9534 LBFGS steps Proposed step size: 0.0000001976 New energy: -10089.7042436618 LBFGS step = 0.000000198 Function value and RMS = -10089.7042436618 0.0000021802 after 9535 LBFGS steps Proposed step size: 0.0000036271 New energy: -10089.7042437484 LBFGS step = 0.000003627 Function value and RMS = -10089.7042437484 0.0000026669 after 9536 LBFGS steps Proposed step size: 0.0000076871 New energy: -10089.7042436292 LBFGS step = 0.000007687 Function value and RMS = -10089.7042436292 0.0000064830 after 9537 LBFGS steps Proposed step size: 0.0000012606 New energy: -10089.7042437475 LBFGS step = 0.000001261 Function value and RMS = -10089.7042437475 0.0000023062 after 9538 LBFGS steps Proposed step size: 0.0000024340 New energy: -10089.7042436814 LBFGS step = 0.000002434 Function value and RMS = -10089.7042436814 0.0000015850 after 9539 LBFGS steps Proposed step size: 0.0000042067 New energy: -10089.7042437270 LBFGS step = 0.000004207 Function value and RMS = -10089.7042437270 0.0000020661 after 9540 LBFGS steps Proposed step size: 0.0000056372 New energy: -10089.7042437289 LBFGS step = 0.000005637 Function value and RMS = -10089.7042437289 0.0000023911 after 9541 LBFGS steps Proposed step size: 0.0000117546 New energy: -10089.7042437261 LBFGS step = 0.000011755 Function value and RMS = -10089.7042437261 0.0000074357 after 9542 LBFGS steps Proposed step size: 0.0000006879 New energy: -10089.7042437382 LBFGS step = 0.000000688 Function value and RMS = -10089.7042437382 0.0000020522 after 9543 LBFGS steps Proposed step size: 0.0000005263 New energy: -10089.7042437000 LBFGS step = 0.000000526 Function value and RMS = -10089.7042437000 0.0000015448 after 9544 LBFGS steps Proposed step size: 0.0000017976 New energy: -10089.7042437056 LBFGS step = 0.000001798 Function value and RMS = -10089.7042437056 0.0000019790 after 9545 LBFGS steps Proposed step size: 0.0000055313 New energy: -10089.7042436488 LBFGS step = 0.000005531 Function value and RMS = -10089.7042436488 0.0000023540 after 9546 LBFGS steps Proposed step size: 0.0000091298 New energy: -10089.7042437503 LBFGS step = 0.000009130 Function value and RMS = -10089.7042437503 0.0000065865 after 9547 LBFGS steps Proposed step size: 0.0000011750 New energy: -10089.7042437363 LBFGS step = 0.000001175 Function value and RMS = -10089.7042437363 0.0000019093 after 9548 LBFGS steps Proposed step size: 0.0000020563 New energy: -10089.7042437345 LBFGS step = 0.000002056 Function value and RMS = -10089.7042437345 0.0000015058 after 9549 LBFGS steps Proposed step size: 0.0000036979 New energy: -10089.7042437177 LBFGS step = 0.000003698 Function value and RMS = -10089.7042437177 0.0000019522 after 9550 LBFGS steps Proposed step size: 0.0000053123 New energy: -10089.7042436367 LBFGS step = 0.000005312 Function value and RMS = -10089.7042436367 0.0000022303 after 9551 LBFGS steps Proposed step size: 0.0000103147 New energy: -10089.7042437205 LBFGS step = 0.000010315 Function value and RMS = -10089.7042437205 0.0000059157 after 9552 LBFGS steps Proposed step size: 0.0000017583 New energy: -10089.7042437159 LBFGS step = 0.000001758 Function value and RMS = -10089.7042437159 0.0000016869 after 9553 LBFGS steps Proposed step size: 0.0000005428 New energy: -10089.7042437382 LBFGS step = 0.000000543 Function value and RMS = -10089.7042437382 0.0000015588 after 9554 LBFGS steps Proposed step size: 0.0000024678 New energy: -10089.7042437363 LBFGS step = 0.000002468 Function value and RMS = -10089.7042437363 0.0000021054 after 9555 LBFGS steps Proposed step size: 0.0000054918 New energy: -10089.7042437643 LBFGS step = 0.000005492 Function value and RMS = -10089.7042437643 0.0000053108 after 9556 LBFGS steps Proposed step size: 0.0000034600 New energy: -10089.7042437363 LBFGS step = 0.000003460 Function value and RMS = -10089.7042437363 0.0000021655 after 9557 LBFGS steps Proposed step size: 0.0000039949 New energy: -10089.7042437019 LBFGS step = 0.000003995 Function value and RMS = -10089.7042437019 0.0000016342 after 9558 LBFGS steps Proposed step size: 0.0000049339 New energy: -10089.7042437149 LBFGS step = 0.000004934 Function value and RMS = -10089.7042437149 0.0000021669 after 9559 LBFGS steps Proposed step size: 0.0000058690 New energy: -10089.7042437429 LBFGS step = 0.000005869 Function value and RMS = -10089.7042437429 0.0000025780 after 9560 LBFGS steps Proposed step size: 0.0000119720 New energy: -10089.7042437252 LBFGS step = 0.000011972 Function value and RMS = -10089.7042437252 0.0000073591 after 9561 LBFGS steps Proposed step size: 0.0000033826 New energy: -10089.7042436888 LBFGS step = 0.000003383 Function value and RMS = -10089.7042436888 0.0000017676 after 9562 LBFGS steps Proposed step size: 0.0000009092 New energy: -10089.7042436432 LBFGS step = 0.000000909 Function value and RMS = -10089.7042436432 0.0000014930 after 9563 LBFGS steps Proposed step size: 0.0000006108 New energy: -10089.7042437643 LBFGS step = 0.000000611 Function value and RMS = -10089.7042437643 0.0000019889 after 9564 LBFGS steps Proposed step size: 0.0000035323 New energy: -10089.7042437484 LBFGS step = 0.000003532 Function value and RMS = -10089.7042437484 0.0000023813 after 9565 LBFGS steps Proposed step size: 0.0000108095 New energy: -10089.7042436935 LBFGS step = 0.000010809 Function value and RMS = -10089.7042436935 0.0000069979 after 9566 LBFGS steps Proposed step size: 0.0000005505 New energy: -10089.7042436916 LBFGS step = 0.000000551 Function value and RMS = -10089.7042436916 0.0000017967 after 9567 LBFGS steps Proposed step size: 0.0000015975 New energy: -10089.7042437037 LBFGS step = 0.000001598 Function value and RMS = -10089.7042437037 0.0000015458 after 9568 LBFGS steps Proposed step size: 0.0000046393 New energy: -10089.7042436898 LBFGS step = 0.000004639 Function value and RMS = -10089.7042436898 0.0000020079 after 9569 LBFGS steps Proposed step size: 0.0000057327 New energy: -10089.7042437727 LBFGS step = 0.000005733 Function value and RMS = -10089.7042437727 0.0000030847 after 9570 LBFGS steps Proposed step size: 0.0000071631 New energy: -10089.7042436618 LBFGS step = 0.000007163 Function value and RMS = -10089.7042436618 0.0000028459 after 9571 LBFGS steps Proposed step size: 0.0000004766 New energy: -10089.7042437131 LBFGS step = 0.000000477 Function value and RMS = -10089.7042437131 0.0000016341 after 9572 LBFGS steps Proposed step size: 0.0000005591 New energy: -10089.7042436916 LBFGS step = 0.000000559 Function value and RMS = -10089.7042436916 0.0000020064 after 9573 LBFGS steps Proposed step size: 0.0000023610 New energy: -10089.7042436693 LBFGS step = 0.000002361 Function value and RMS = -10089.7042436693 0.0000026121 after 9574 LBFGS steps Proposed step size: 0.0000063035 New energy: -10089.7042437242 LBFGS step = 0.000006303 Function value and RMS = -10089.7042437242 0.0000024941 after 9575 LBFGS steps Proposed step size: 0.0000056178 New energy: -10089.7042437326 LBFGS step = 0.000005618 Function value and RMS = -10089.7042437326 0.0000021588 after 9576 LBFGS steps Proposed step size: 0.0000066385 New energy: -10089.7042436302 LBFGS step = 0.000006639 Function value and RMS = -10089.7042436302 0.0000021886 after 9577 LBFGS steps Proposed step size: 0.0000034251 New energy: -10089.7042437317 LBFGS step = 0.000003425 Function value and RMS = -10089.7042437317 0.0000023618 after 9578 LBFGS steps Proposed step size: 0.0000049890 New energy: -10089.7042437010 LBFGS step = 0.000004989 Function value and RMS = -10089.7042437010 0.0000026329 after 9579 LBFGS steps Proposed step size: 0.0000021857 New energy: -10089.7042436637 LBFGS step = 0.000002186 Function value and RMS = -10089.7042436637 0.0000021560 after 9580 LBFGS steps Proposed step size: 0.0000002961 New energy: -10089.7042436833 LBFGS step = 0.000000296 Function value and RMS = -10089.7042436833 0.0000019757 after 9581 LBFGS steps Proposed step size: 0.0000026871 New energy: -10089.7042437419 LBFGS step = 0.000002687 Function value and RMS = -10089.7042437419 0.0000025683 after 9582 LBFGS steps Proposed step size: 0.0000058526 New energy: -10089.7042437391 LBFGS step = 0.000005853 Function value and RMS = -10089.7042437391 0.0000035208 after 9583 LBFGS steps Proposed step size: 0.0000024862 New energy: -10089.7042437112 LBFGS step = 0.000002486 Function value and RMS = -10089.7042437112 0.0000020387 after 9584 LBFGS steps Proposed step size: 0.0000058781 New energy: -10089.7042437168 LBFGS step = 0.000005878 Function value and RMS = -10089.7042437168 0.0000020060 after 9585 LBFGS steps Proposed step size: 0.0000032014 New energy: -10089.7042436991 LBFGS step = 0.000003201 Function value and RMS = -10089.7042436991 0.0000022894 after 9586 LBFGS steps Proposed step size: 0.0000084799 New energy: -10089.7042437047 LBFGS step = 0.000008480 Function value and RMS = -10089.7042437047 0.0000052316 after 9587 LBFGS steps Proposed step size: 0.0000013720 New energy: -10089.7042437103 LBFGS step = 0.000001372 Function value and RMS = -10089.7042437103 0.0000019378 after 9588 LBFGS steps Proposed step size: 0.0000013862 New energy: -10089.7042436888 LBFGS step = 0.000001386 Function value and RMS = -10089.7042436888 0.0000016969 after 9589 LBFGS steps Proposed step size: 0.0000005859 New energy: -10089.7042436907 LBFGS step = 0.000000586 Function value and RMS = -10089.7042436907 0.0000021350 after 9590 LBFGS steps Proposed step size: 0.0000046929 New energy: -10089.7042436786 LBFGS step = 0.000004693 Function value and RMS = -10089.7042436786 0.0000041099 after 9591 LBFGS steps Proposed step size: 0.0000027837 New energy: -10089.7042436861 LBFGS step = 0.000002784 Function value and RMS = -10089.7042436861 0.0000020621 after 9592 LBFGS steps Proposed step size: 0.0000052562 New energy: -10089.7042436702 LBFGS step = 0.000005256 Function value and RMS = -10089.7042436702 0.0000016495 after 9593 LBFGS steps Proposed step size: 0.0000039730 New energy: -10089.7042436805 LBFGS step = 0.000003973 Function value and RMS = -10089.7042436805 0.0000019765 after 9594 LBFGS steps Proposed step size: 0.0000066875 New energy: -10089.7042436861 LBFGS step = 0.000006688 Function value and RMS = -10089.7042436861 0.0000037341 after 9595 LBFGS steps Proposed step size: 0.0000048724 New energy: -10089.7042437103 LBFGS step = 0.000004872 Function value and RMS = -10089.7042437103 0.0000022314 after 9596 LBFGS steps Proposed step size: 0.0000007964 New energy: -10089.7042437112 LBFGS step = 0.000000796 Function value and RMS = -10089.7042437112 0.0000016104 after 9597 LBFGS steps Proposed step size: 0.0000006968 New energy: -10089.7042436795 LBFGS step = 0.000000697 Function value and RMS = -10089.7042436795 0.0000023576 after 9598 LBFGS steps Proposed step size: 0.0000032589 New energy: -10089.7042437149 LBFGS step = 0.000003259 Function value and RMS = -10089.7042437149 0.0000027138 after 9599 LBFGS steps Proposed step size: 0.0000035048 New energy: -10089.7042436963 LBFGS step = 0.000003505 Function value and RMS = -10089.7042436963 0.0000020589 after 9600 LBFGS steps Proposed step size: 0.0000096660 New energy: -10089.7042437214 LBFGS step = 0.000009666 Function value and RMS = -10089.7042437214 0.0000023052 after 9601 LBFGS steps Proposed step size: 0.0000037857 New energy: -10089.7042436944 LBFGS step = 0.000003786 Function value and RMS = -10089.7042436944 0.0000031672 after 9602 LBFGS steps Proposed step size: 0.0000005807 New energy: -10089.7042436861 LBFGS step = 0.000000581 Function value and RMS = -10089.7042436861 0.0000018751 after 9603 LBFGS steps Proposed step size: 0.0000004879 New energy: -10089.7042436786 LBFGS step = 0.000000488 Function value and RMS = -10089.7042436786 0.0000015561 after 9604 LBFGS steps Proposed step size: 0.0000014765 New energy: -10089.7042436562 LBFGS step = 0.000001477 Function value and RMS = -10089.7042436562 0.0000017931 after 9605 LBFGS steps Proposed step size: 0.0000044085 New energy: -10089.7042436758 LBFGS step = 0.000004408 Function value and RMS = -10089.7042436758 0.0000019185 after 9606 LBFGS steps Proposed step size: 0.0000073099 New energy: -10089.7042436404 LBFGS step = 0.000007310 Function value and RMS = -10089.7042436404 0.0000061279 after 9607 LBFGS steps Proposed step size: 0.0000010648 New energy: -10089.7042436339 LBFGS step = 0.000001065 Function value and RMS = -10089.7042436339 0.0000015986 after 9608 LBFGS steps Proposed step size: 0.0000008925 New energy: -10089.7042437224 LBFGS step = 0.000000892 Function value and RMS = -10089.7042437224 0.0000012240 after 9609 LBFGS steps Proposed step size: 0.0000031949 New energy: -10089.7042436907 LBFGS step = 0.000003195 Function value and RMS = -10089.7042436907 0.0000017924 after 9610 LBFGS steps Proposed step size: 0.0000044461 New energy: -10089.7042437475 LBFGS step = 0.000004446 Function value and RMS = -10089.7042437475 0.0000029110 after 9611 LBFGS steps Proposed step size: 0.0000029818 New energy: -10089.7042437186 LBFGS step = 0.000002982 Function value and RMS = -10089.7042437186 0.0000017388 after 9612 LBFGS steps Proposed step size: 0.0000014415 New energy: -10089.7042437028 LBFGS step = 0.000001442 Function value and RMS = -10089.7042437028 0.0000014250 after 9613 LBFGS steps Proposed step size: 0.0000023602 New energy: -10089.7042437913 LBFGS step = 0.000002360 Function value and RMS = -10089.7042437913 0.0000021268 after 9614 LBFGS steps Proposed step size: 0.0000038101 New energy: -10089.7042436944 LBFGS step = 0.000003810 Function value and RMS = -10089.7042436944 0.0000030991 after 9615 LBFGS steps Proposed step size: 0.0000007044 New energy: -10089.7042437084 LBFGS step = 0.000000704 Function value and RMS = -10089.7042437084 0.0000016477 after 9616 LBFGS steps Proposed step size: 0.0000020626 New energy: -10089.7042437633 LBFGS step = 0.000002063 Function value and RMS = -10089.7042437633 0.0000015061 after 9617 LBFGS steps Proposed step size: 0.0000027137 New energy: -10089.7042437270 LBFGS step = 0.000002714 Function value and RMS = -10089.7042437270 0.0000017275 after 9618 LBFGS steps Proposed step size: 0.0000056812 New energy: -10089.7042437345 LBFGS step = 0.000005681 Function value and RMS = -10089.7042437345 0.0000025211 after 9619 LBFGS steps Proposed step size: 0.0000061992 New energy: -10089.7042437308 LBFGS step = 0.000006199 Function value and RMS = -10089.7042437308 0.0000030025 after 9620 LBFGS steps Proposed step size: 0.0000013429 New energy: -10089.7042437140 LBFGS step = 0.000001343 Function value and RMS = -10089.7042437140 0.0000014283 after 9621 LBFGS steps Proposed step size: 0.0000004639 New energy: -10089.7042436916 LBFGS step = 0.000000464 Function value and RMS = -10089.7042436916 0.0000013604 after 9622 LBFGS steps Proposed step size: 0.0000010409 New energy: -10089.7042436562 LBFGS step = 0.000001041 Function value and RMS = -10089.7042436562 0.0000016601 after 9623 LBFGS steps Proposed step size: 0.0000040993 New energy: -10089.7042437820 LBFGS step = 0.000004099 Function value and RMS = -10089.7042437820 0.0000042402 after 9624 LBFGS steps Proposed step size: 0.0000019922 New energy: -10089.7042436646 LBFGS step = 0.000001992 Function value and RMS = -10089.7042436646 0.0000015709 after 9625 LBFGS steps Proposed step size: 0.0000018522 New energy: -10089.7042436469 LBFGS step = 0.000001852 Function value and RMS = -10089.7042436469 0.0000013147 after 9626 LBFGS steps Proposed step size: 0.0000028416 New energy: -10089.7042437391 LBFGS step = 0.000002842 Function value and RMS = -10089.7042437391 0.0000016674 after 9627 LBFGS steps Proposed step size: 0.0000043407 New energy: -10089.7042437000 LBFGS step = 0.000004341 Function value and RMS = -10089.7042437000 0.0000023350 after 9628 LBFGS steps Proposed step size: 0.0000032954 New energy: -10089.7042436944 LBFGS step = 0.000003295 Function value and RMS = -10089.7042436944 0.0000025236 after 9629 LBFGS steps Proposed step size: 0.0000004842 New energy: -10089.7042437168 LBFGS step = 0.000000484 Function value and RMS = -10089.7042437168 0.0000013584 after 9630 LBFGS steps Proposed step size: 0.0000005098 New energy: -10089.7042437438 LBFGS step = 0.000000510 Function value and RMS = -10089.7042437438 0.0000015402 after 9631 LBFGS steps Proposed step size: 0.0000015364 New energy: -10089.7042436898 LBFGS step = 0.000001536 Function value and RMS = -10089.7042436898 0.0000017641 after 9632 LBFGS steps Proposed step size: 0.0000064752 New energy: -10089.7042437205 LBFGS step = 0.000006475 Function value and RMS = -10089.7042437205 0.0000026875 after 9633 LBFGS steps Proposed step size: 0.0000024384 New energy: -10089.7042437326 LBFGS step = 0.000002438 Function value and RMS = -10089.7042437326 0.0000016319 after 9634 LBFGS steps Proposed step size: 0.0000017490 New energy: -10089.7042437308 LBFGS step = 0.000001749 Function value and RMS = -10089.7042437308 0.0000017073 after 9635 LBFGS steps Proposed step size: 0.0000037755 New energy: -10089.7042436535 LBFGS step = 0.000003775 Function value and RMS = -10089.7042436535 0.0000021196 after 9636 LBFGS steps Proposed step size: 0.0000048095 New energy: -10089.7042437559 LBFGS step = 0.000004809 Function value and RMS = -10089.7042437559 0.0000031279 after 9637 LBFGS steps Proposed step size: 0.0000026508 New energy: -10089.7042437084 LBFGS step = 0.000002651 Function value and RMS = -10089.7042437084 0.0000017928 after 9638 LBFGS steps Proposed step size: 0.0000019847 New energy: -10089.7042437559 LBFGS step = 0.000001985 Function value and RMS = -10089.7042437559 0.0000016192 after 9639 LBFGS steps Proposed step size: 0.0000031287 New energy: -10089.7042436926 LBFGS step = 0.000003129 Function value and RMS = -10089.7042436926 0.0000020395 after 9640 LBFGS steps Proposed step size: 0.0000059389 New energy: -10089.7042436926 LBFGS step = 0.000005939 Function value and RMS = -10089.7042436926 0.0000031722 after 9641 LBFGS steps Proposed step size: 0.0000030549 New energy: -10089.7042436628 LBFGS step = 0.000003055 Function value and RMS = -10089.7042436628 0.0000017184 after 9642 LBFGS steps Proposed step size: 0.0000027949 New energy: -10089.7042437503 LBFGS step = 0.000002795 Function value and RMS = -10089.7042437503 0.0000016099 after 9643 LBFGS steps Proposed step size: 0.0000029298 New energy: -10089.7042436590 LBFGS step = 0.000002930 Function value and RMS = -10089.7042436590 0.0000020624 after 9644 LBFGS steps Proposed step size: 0.0000053836 New energy: -10089.7042437196 LBFGS step = 0.000005384 Function value and RMS = -10089.7042437196 0.0000027339 after 9645 LBFGS steps Proposed step size: 0.0000032791 New energy: -10089.7042437326 LBFGS step = 0.000003279 Function value and RMS = -10089.7042437326 0.0000018232 after 9646 LBFGS steps Proposed step size: 0.0000025973 New energy: -10089.7042436590 LBFGS step = 0.000002597 Function value and RMS = -10089.7042436590 0.0000017367 after 9647 LBFGS steps Proposed step size: 0.0000028254 New energy: -10089.7042437261 LBFGS step = 0.000002825 Function value and RMS = -10089.7042437261 0.0000024515 after 9648 LBFGS steps Proposed step size: 0.0000031074 New energy: -10089.7042436851 LBFGS step = 0.000003107 Function value and RMS = -10089.7042436851 0.0000021145 after 9649 LBFGS steps Proposed step size: 0.0000050711 New energy: -10089.7042436777 LBFGS step = 0.000005071 Function value and RMS = -10089.7042436777 0.0000020823 after 9650 LBFGS steps Proposed step size: 0.0000052359 New energy: -10089.7042437224 LBFGS step = 0.000005236 Function value and RMS = -10089.7042437224 0.0000029777 after 9651 LBFGS steps Proposed step size: 0.0000009087 New energy: -10089.7042436413 LBFGS step = 0.000000909 Function value and RMS = -10089.7042436413 0.0000018493 after 9652 LBFGS steps Proposed step size: 0.0000024130 New energy: -10089.7042437298 LBFGS step = 0.000002413 Function value and RMS = -10089.7042437298 0.0000018288 after 9653 LBFGS steps Proposed step size: 0.0000033030 New energy: -10089.7042436805 LBFGS step = 0.000003303 Function value and RMS = -10089.7042436805 0.0000020770 after 9654 LBFGS steps Proposed step size: 0.0000062806 New energy: -10089.7042437047 LBFGS step = 0.000006281 Function value and RMS = -10089.7042437047 0.0000038111 after 9655 LBFGS steps Proposed step size: 0.0000030423 New energy: -10089.7042436609 LBFGS step = 0.000003042 Function value and RMS = -10089.7042436609 0.0000017226 after 9656 LBFGS steps Proposed step size: 0.0000012581 New energy: -10089.7042436516 LBFGS step = 0.000001258 Function value and RMS = -10089.7042436516 0.0000015873 after 9657 LBFGS steps Proposed step size: 0.0000025795 New energy: -10089.7042436907 LBFGS step = 0.000002580 Function value and RMS = -10089.7042436907 0.0000021303 after 9658 LBFGS steps Proposed step size: 0.0000045980 New energy: -10089.7042437019 LBFGS step = 0.000004598 Function value and RMS = -10089.7042437019 0.0000037397 after 9659 LBFGS steps Proposed step size: 0.0000014218 New energy: -10089.7042437019 LBFGS step = 0.000001422 Function value and RMS = -10089.7042437019 0.0000017544 after 9660 LBFGS steps Proposed step size: 0.0000014394 New energy: -10089.7042437689 LBFGS step = 0.000001439 Function value and RMS = -10089.7042437689 0.0000014955 after 9661 LBFGS steps Proposed step size: 0.0000020807 New energy: -10089.7042437391 LBFGS step = 0.000002081 Function value and RMS = -10089.7042437391 0.0000018241 after 9662 LBFGS steps Proposed step size: 0.0000038274 New energy: -10089.7042437075 LBFGS step = 0.000003827 Function value and RMS = -10089.7042437075 0.0000025122 after 9663 LBFGS steps Proposed step size: 0.0000059839 New energy: -10089.7042437410 LBFGS step = 0.000005984 Function value and RMS = -10089.7042437410 0.0000027492 after 9664 LBFGS steps Proposed step size: 0.0000004140 New energy: -10089.7042437270 LBFGS step = 0.000000414 Function value and RMS = -10089.7042437270 0.0000014223 after 9665 LBFGS steps Proposed step size: 0.0000004595 New energy: -10089.7042437261 LBFGS step = 0.000000460 Function value and RMS = -10089.7042437261 0.0000017592 after 9666 LBFGS steps Proposed step size: 0.0000013087 New energy: -10089.7042437242 LBFGS step = 0.000001309 Function value and RMS = -10089.7042437242 0.0000019525 after 9667 LBFGS steps Proposed step size: 0.0000061185 New energy: -10089.7042436758 LBFGS step = 0.000006119 Function value and RMS = -10089.7042436758 0.0000045108 after 9668 LBFGS steps Proposed step size: 0.0000030057 New energy: -10089.7042437168 LBFGS step = 0.000003006 Function value and RMS = -10089.7042437168 0.0000016056 after 9669 LBFGS steps Proposed step size: 0.0000011925 New energy: -10089.7042437037 LBFGS step = 0.000001193 Function value and RMS = -10089.7042437037 0.0000014747 after 9670 LBFGS steps Proposed step size: 0.0000030680 New energy: -10089.7042437093 LBFGS step = 0.000003068 Function value and RMS = -10089.7042437093 0.0000020526 after 9671 LBFGS steps Proposed step size: 0.0000047573 New energy: -10089.7042437382 LBFGS step = 0.000004757 Function value and RMS = -10089.7042437382 0.0000024316 after 9672 LBFGS steps Proposed step size: 0.0000032306 New energy: -10089.7042436590 LBFGS step = 0.000003231 Function value and RMS = -10089.7042436590 0.0000017201 after 9673 LBFGS steps Proposed step size: 0.0000014154 New energy: -10089.7042436888 LBFGS step = 0.000001415 Function value and RMS = -10089.7042436888 0.0000016065 after 9674 LBFGS steps Proposed step size: 0.0000021136 New energy: -10089.7042437354 LBFGS step = 0.000002114 Function value and RMS = -10089.7042437354 0.0000021488 after 9675 LBFGS steps Proposed step size: 0.0000027747 New energy: -10089.7042436721 LBFGS step = 0.000002775 Function value and RMS = -10089.7042436721 0.0000017691 after 9676 LBFGS steps Proposed step size: 0.0000048941 New energy: -10089.7042437196 LBFGS step = 0.000004894 Function value and RMS = -10089.7042437196 0.0000019400 after 9677 LBFGS steps Proposed step size: 0.0000040480 New energy: -10089.7042437503 LBFGS step = 0.000004048 Function value and RMS = -10089.7042437503 0.0000028536 after 9678 LBFGS steps Proposed step size: 0.0000016002 New energy: -10089.7042437270 LBFGS step = 0.000001600 Function value and RMS = -10089.7042437270 0.0000017598 after 9679 LBFGS steps Proposed step size: 0.0000022441 New energy: -10089.7042437103 LBFGS step = 0.000002244 Function value and RMS = -10089.7042437103 0.0000015647 after 9680 LBFGS steps Proposed step size: 0.0000020943 New energy: -10089.7042437233 LBFGS step = 0.000002094 Function value and RMS = -10089.7042437233 0.0000019667 after 9681 LBFGS steps Proposed step size: 0.0000038784 New energy: -10089.7042437112 LBFGS step = 0.000003878 Function value and RMS = -10089.7042437112 0.0000023110 after 9682 LBFGS steps Proposed step size: 0.0000023469 New energy: -10089.7042436786 LBFGS step = 0.000002347 Function value and RMS = -10089.7042436786 0.0000016841 after 9683 LBFGS steps Proposed step size: 0.0000021084 New energy: -10089.7042436656 LBFGS step = 0.000002108 Function value and RMS = -10089.7042436656 0.0000017056 after 9684 LBFGS steps Proposed step size: 0.0000029705 New energy: -10089.7042436888 LBFGS step = 0.000002970 Function value and RMS = -10089.7042436888 0.0000021489 after 9685 LBFGS steps Proposed step size: 0.0000031309 New energy: -10089.7042436730 LBFGS step = 0.000003131 Function value and RMS = -10089.7042436730 0.0000021540 after 9686 LBFGS steps Proposed step size: 0.0000028815 New energy: -10089.7042437280 LBFGS step = 0.000002882 Function value and RMS = -10089.7042437280 0.0000016507 after 9687 LBFGS steps Proposed step size: 0.0000027817 New energy: -10089.7042437186 LBFGS step = 0.000002782 Function value and RMS = -10089.7042437186 0.0000019039 after 9688 LBFGS steps Proposed step size: 0.0000025633 New energy: -10089.7042437755 LBFGS step = 0.000002563 Function value and RMS = -10089.7042437755 0.0000020669 after 9689 LBFGS steps Proposed step size: 0.0000020861 New energy: -10089.7042436795 LBFGS step = 0.000002086 Function value and RMS = -10089.7042436795 0.0000017155 after 9690 LBFGS steps Proposed step size: 0.0000038709 New energy: -10089.7042436739 LBFGS step = 0.000003871 Function value and RMS = -10089.7042436739 0.0000025164 after 9691 LBFGS steps Proposed step size: 0.0000020843 New energy: -10089.7042437401 LBFGS step = 0.000002084 Function value and RMS = -10089.7042437401 0.0000019443 after 9692 LBFGS steps Proposed step size: 0.0000014794 New energy: -10089.7042437149 LBFGS step = 0.000001479 Function value and RMS = -10089.7042437149 0.0000017302 after 9693 LBFGS steps Proposed step size: 0.0000036172 New energy: -10089.7042436590 LBFGS step = 0.000003617 Function value and RMS = -10089.7042436590 0.0000016814 after 9694 LBFGS steps Proposed step size: 0.0000037287 New energy: -10089.7042437159 LBFGS step = 0.000003729 Function value and RMS = -10089.7042437159 0.0000022689 after 9695 LBFGS steps Proposed step size: 0.0000033310 New energy: -10089.7042436115 LBFGS step = 0.000003331 Function value and RMS = -10089.7042436115 0.0000017313 after 9696 LBFGS steps Proposed step size: 0.0000027884 New energy: -10089.7042436935 LBFGS step = 0.000002788 Function value and RMS = -10089.7042436935 0.0000016135 after 9697 LBFGS steps Proposed step size: 0.0000019843 New energy: -10089.7042437261 LBFGS step = 0.000001984 Function value and RMS = -10089.7042437261 0.0000017386 after 9698 LBFGS steps Proposed step size: 0.0000026177 New energy: -10089.7042436413 LBFGS step = 0.000002618 Function value and RMS = -10089.7042436413 0.0000019299 after 9699 LBFGS steps Proposed step size: 0.0000030687 New energy: -10089.7042437699 LBFGS step = 0.000003069 Function value and RMS = -10089.7042437699 0.0000019550 after 9700 LBFGS steps Proposed step size: 0.0000027647 New energy: -10089.7042437354 LBFGS step = 0.000002765 Function value and RMS = -10089.7042437354 0.0000015929 after 9701 LBFGS steps Proposed step size: 0.0000028519 New energy: -10089.7042436255 LBFGS step = 0.000002852 Function value and RMS = -10089.7042436255 0.0000018135 after 9702 LBFGS steps Proposed step size: 0.0000034652 New energy: -10089.7042437065 LBFGS step = 0.000003465 Function value and RMS = -10089.7042437065 0.0000018595 after 9703 LBFGS steps Proposed step size: 0.0000026299 New energy: -10089.7042436777 LBFGS step = 0.000002630 Function value and RMS = -10089.7042436777 0.0000018541 after 9704 LBFGS steps Proposed step size: 0.0000021395 New energy: -10089.7042436721 LBFGS step = 0.000002140 Function value and RMS = -10089.7042436721 0.0000015061 after 9705 LBFGS steps Proposed step size: 0.0000026078 New energy: -10089.7042436888 LBFGS step = 0.000002608 Function value and RMS = -10089.7042436888 0.0000021228 after 9706 LBFGS steps Proposed step size: 0.0000027647 New energy: -10089.7042436488 LBFGS step = 0.000002765 Function value and RMS = -10089.7042436488 0.0000017491 after 9707 LBFGS steps Proposed step size: 0.0000014287 New energy: -10089.7042437056 LBFGS step = 0.000001429 Function value and RMS = -10089.7042437056 0.0000014791 after 9708 LBFGS steps Proposed step size: 0.0000040111 New energy: -10089.7042437000 LBFGS step = 0.000004011 Function value and RMS = -10089.7042437000 0.0000022898 after 9709 LBFGS steps Proposed step size: 0.0000029442 New energy: -10089.7042437410 LBFGS step = 0.000002944 Function value and RMS = -10089.7042437410 0.0000021967 after 9710 LBFGS steps Proposed step size: 0.0000015060 New energy: -10089.7042436330 LBFGS step = 0.000001506 Function value and RMS = -10089.7042436330 0.0000017302 after 9711 LBFGS steps Proposed step size: 0.0000042116 New energy: -10089.7042436749 LBFGS step = 0.000004212 Function value and RMS = -10089.7042436749 0.0000023693 after 9712 LBFGS steps Proposed step size: 0.0000018371 New energy: -10089.7042437494 LBFGS step = 0.000001837 Function value and RMS = -10089.7042437494 0.0000023173 after 9713 LBFGS steps Proposed step size: 0.0000005522 New energy: -10089.7042437484 LBFGS step = 0.000000552 Function value and RMS = -10089.7042437484 0.0000017948 after 9714 LBFGS steps Proposed step size: 0.0000039870 New energy: -10089.7042436590 LBFGS step = 0.000003987 Function value and RMS = -10089.7042436590 0.0000020058 after 9715 LBFGS steps Proposed step size: 0.0000029928 New energy: -10089.7042436888 LBFGS step = 0.000002993 Function value and RMS = -10089.7042436888 0.0000026755 after 9716 LBFGS steps Proposed step size: 0.0000009002 New energy: -10089.7042437261 LBFGS step = 0.000000900 Function value and RMS = -10089.7042437261 0.0000017420 after 9717 LBFGS steps Proposed step size: 0.0000034242 New energy: -10089.7042436888 LBFGS step = 0.000003424 Function value and RMS = -10089.7042436888 0.0000015826 after 9718 LBFGS steps Proposed step size: 0.0000025224 New energy: -10089.7042437447 LBFGS step = 0.000002522 Function value and RMS = -10089.7042437447 0.0000015898 after 9719 LBFGS steps Proposed step size: 0.0000055326 New energy: -10089.7042436861 LBFGS step = 0.000005533 Function value and RMS = -10089.7042436861 0.0000044132 after 9720 LBFGS steps Proposed step size: 0.0000019511 New energy: -10089.7042436898 LBFGS step = 0.000001951 Function value and RMS = -10089.7042436898 0.0000016436 after 9721 LBFGS steps Proposed step size: 0.0000007172 New energy: -10089.7042437354 LBFGS step = 0.000000717 Function value and RMS = -10089.7042437354 0.0000014365 after 9722 LBFGS steps Proposed step size: 0.0000016936 New energy: -10089.7042436982 LBFGS step = 0.000001694 Function value and RMS = -10089.7042436982 0.0000017582 after 9723 LBFGS steps Proposed step size: 0.0000035252 New energy: -10089.7042437056 LBFGS step = 0.000003525 Function value and RMS = -10089.7042437056 0.0000025784 after 9724 LBFGS steps Proposed step size: 0.0000059178 New energy: -10089.7042436833 LBFGS step = 0.000005918 Function value and RMS = -10089.7042436833 0.0000020561 after 9725 LBFGS steps Proposed step size: 0.0000017552 New energy: -10089.7042437540 LBFGS step = 0.000001755 Function value and RMS = -10089.7042437540 0.0000015586 after 9726 LBFGS steps Proposed step size: 0.0000022631 New energy: -10089.7042437382 LBFGS step = 0.000002263 Function value and RMS = -10089.7042437382 0.0000019185 after 9727 LBFGS steps Proposed step size: 0.0000034615 New energy: -10089.7042437121 LBFGS step = 0.000003462 Function value and RMS = -10089.7042437121 0.0000021891 after 9728 LBFGS steps Proposed step size: 0.0000038618 New energy: -10089.7042436702 LBFGS step = 0.000003862 Function value and RMS = -10089.7042436702 0.0000019793 after 9729 LBFGS steps Proposed step size: 0.0000028085 New energy: -10089.7042436795 LBFGS step = 0.000002809 Function value and RMS = -10089.7042436795 0.0000017004 after 9730 LBFGS steps Proposed step size: 0.0000018740 New energy: -10089.7042436451 LBFGS step = 0.000001874 Function value and RMS = -10089.7042436451 0.0000017542 after 9731 LBFGS steps Proposed step size: 0.0000033399 New energy: -10089.7042437121 LBFGS step = 0.000003340 Function value and RMS = -10089.7042437121 0.0000020397 after 9732 LBFGS steps Proposed step size: 0.0000039259 New energy: -10089.7042436898 LBFGS step = 0.000003926 Function value and RMS = -10089.7042436898 0.0000029797 after 9733 LBFGS steps Proposed step size: 0.0000013771 New energy: -10089.7042437084 LBFGS step = 0.000001377 Function value and RMS = -10089.7042437084 0.0000015551 after 9734 LBFGS steps Proposed step size: 0.0000019084 New energy: -10089.7042437633 LBFGS step = 0.000001908 Function value and RMS = -10089.7042437633 0.0000015899 after 9735 LBFGS steps Proposed step size: 0.0000020172 New energy: -10089.7042437335 LBFGS step = 0.000002017 Function value and RMS = -10089.7042437335 0.0000019125 after 9736 LBFGS steps Proposed step size: 0.0000058940 New energy: -10089.7042437131 LBFGS step = 0.000005894 Function value and RMS = -10089.7042437131 0.0000029563 after 9737 LBFGS steps Proposed step size: 0.0000024681 New energy: -10089.7042437540 LBFGS step = 0.000002468 Function value and RMS = -10089.7042437540 0.0000022020 after 9738 LBFGS steps Proposed step size: 0.0000003424 New energy: -10089.7042436646 LBFGS step = 0.000000342 Function value and RMS = -10089.7042436646 0.0000016346 after 9739 LBFGS steps Proposed step size: 0.0000020166 New energy: -10089.7042437522 LBFGS step = 0.000002017 Function value and RMS = -10089.7042437522 0.0000018247 after 9740 LBFGS steps Proposed step size: 0.0000032573 New energy: -10089.7042437941 LBFGS step = 0.000003257 Function value and RMS = -10089.7042437941 0.0000023714 after 9741 LBFGS steps Proposed step size: 0.0000048619 New energy: -10089.7042437205 LBFGS step = 0.000004862 Function value and RMS = -10089.7042437205 0.0000017481 after 9742 LBFGS steps Proposed step size: 0.0000045480 New energy: -10089.7042437615 LBFGS step = 0.000004548 Function value and RMS = -10089.7042437615 0.0000023257 after 9743 LBFGS steps Proposed step size: 0.0000038145 New energy: -10089.7042437159 LBFGS step = 0.000003815 Function value and RMS = -10089.7042437159 0.0000018478 after 9744 LBFGS steps Proposed step size: 0.0000013383 New energy: -10089.7042436795 LBFGS step = 0.000001338 Function value and RMS = -10089.7042436795 0.0000017791 after 9745 LBFGS steps Proposed step size: 0.0000023552 New energy: -10089.7042436982 LBFGS step = 0.000002355 Function value and RMS = -10089.7042436982 0.0000025151 after 9746 LBFGS steps Proposed step size: 0.0000024495 New energy: -10089.7042437280 LBFGS step = 0.000002450 Function value and RMS = -10089.7042437280 0.0000017810 after 9747 LBFGS steps Proposed step size: 0.0000020516 New energy: -10089.7042436898 LBFGS step = 0.000002052 Function value and RMS = -10089.7042436898 0.0000017258 after 9748 LBFGS steps Proposed step size: 0.0000064787 New energy: -10089.7042436749 LBFGS step = 0.000006479 Function value and RMS = -10089.7042436749 0.0000029212 after 9749 LBFGS steps Proposed step size: 0.0000025354 New energy: -10089.7042436684 LBFGS step = 0.000002535 Function value and RMS = -10089.7042436684 0.0000022574 after 9750 LBFGS steps Proposed step size: 0.0000004516 New energy: -10089.7042436302 LBFGS step = 0.000000452 Function value and RMS = -10089.7042436302 0.0000017093 after 9751 LBFGS steps Proposed step size: 0.0000028725 New energy: -10089.7042437578 LBFGS step = 0.000002872 Function value and RMS = -10089.7042437578 0.0000017439 after 9752 LBFGS steps Proposed step size: 0.0000028110 New energy: -10089.7042437177 LBFGS step = 0.000002811 Function value and RMS = -10089.7042437177 0.0000024019 after 9753 LBFGS steps Proposed step size: 0.0000030303 New energy: -10089.7042437540 LBFGS step = 0.000003030 Function value and RMS = -10089.7042437540 0.0000018345 after 9754 LBFGS steps Proposed step size: 0.0000054492 New energy: -10089.7042437196 LBFGS step = 0.000005449 Function value and RMS = -10089.7042437196 0.0000021874 after 9755 LBFGS steps Proposed step size: 0.0000031753 New energy: -10089.7042437010 LBFGS step = 0.000003175 Function value and RMS = -10089.7042437010 0.0000021442 after 9756 LBFGS steps Proposed step size: 0.0000010870 New energy: -10089.7042437037 LBFGS step = 0.000001087 Function value and RMS = -10089.7042437037 0.0000017733 after 9757 LBFGS steps Proposed step size: 0.0000037182 New energy: -10089.7042437140 LBFGS step = 0.000003718 Function value and RMS = -10089.7042437140 0.0000025800 after 9758 LBFGS steps Proposed step size: 0.0000029359 New energy: -10089.7042437522 LBFGS step = 0.000002936 Function value and RMS = -10089.7042437522 0.0000022094 after 9759 LBFGS steps Proposed step size: 0.0000011278 New energy: -10089.7042437214 LBFGS step = 0.000001128 Function value and RMS = -10089.7042437214 0.0000016955 after 9760 LBFGS steps Proposed step size: 0.0000052702 New energy: -10089.7042437363 LBFGS step = 0.000005270 Function value and RMS = -10089.7042437363 0.0000017251 after 9761 LBFGS steps Proposed step size: 0.0000035278 New energy: -10089.7042437103 LBFGS step = 0.000003528 Function value and RMS = -10089.7042437103 0.0000028561 after 9762 LBFGS steps Proposed step size: 0.0000012919 New energy: -10089.7042437289 LBFGS step = 0.000001292 Function value and RMS = -10089.7042437289 0.0000019405 after 9763 LBFGS steps Proposed step size: 0.0000031089 New energy: -10089.7042436432 LBFGS step = 0.000003109 Function value and RMS = -10089.7042436432 0.0000015664 after 9764 LBFGS steps Proposed step size: 0.0000018112 New energy: -10089.7042437661 LBFGS step = 0.000001811 Function value and RMS = -10089.7042437661 0.0000018339 after 9765 LBFGS steps Proposed step size: 0.0000041378 New energy: -10089.7042437410 LBFGS step = 0.000004138 Function value and RMS = -10089.7042437410 0.0000018105 after 9766 LBFGS steps Proposed step size: 0.0000066052 New energy: -10089.7042436572 LBFGS step = 0.000006605 Function value and RMS = -10089.7042436572 0.0000043662 after 9767 LBFGS steps Proposed step size: 0.0000017474 New energy: -10089.7042437214 LBFGS step = 0.000001747 Function value and RMS = -10089.7042437214 0.0000014907 after 9768 LBFGS steps Proposed step size: 0.0000007036 New energy: -10089.7042436879 LBFGS step = 0.000000704 Function value and RMS = -10089.7042436879 0.0000012281 after 9769 LBFGS steps Proposed step size: 0.0000024021 New energy: -10089.7042437633 LBFGS step = 0.000002402 Function value and RMS = -10089.7042437633 0.0000015419 after 9770 LBFGS steps Proposed step size: 0.0000046906 New energy: -10089.7042436628 LBFGS step = 0.000004691 Function value and RMS = -10089.7042436628 0.0000039914 after 9771 LBFGS steps Proposed step size: 0.0000024487 New energy: -10089.7042436767 LBFGS step = 0.000002449 Function value and RMS = -10089.7042436767 0.0000017141 after 9772 LBFGS steps Proposed step size: 0.0000025615 New energy: -10089.7042436907 LBFGS step = 0.000002562 Function value and RMS = -10089.7042436907 0.0000012318 after 9773 LBFGS steps Proposed step size: 0.0000026582 New energy: -10089.7042436888 LBFGS step = 0.000002658 Function value and RMS = -10089.7042436888 0.0000015283 after 9774 LBFGS steps Proposed step size: 0.0000041486 New energy: -10089.7042437205 LBFGS step = 0.000004149 Function value and RMS = -10089.7042437205 0.0000020899 after 9775 LBFGS steps Proposed step size: 0.0000065745 New energy: -10089.7042436944 LBFGS step = 0.000006575 Function value and RMS = -10089.7042436944 0.0000029249 after 9776 LBFGS steps Proposed step size: 0.0000003476 New energy: -10089.7042437121 LBFGS step = 0.000000348 Function value and RMS = -10089.7042437121 0.0000013366 after 9777 LBFGS steps Proposed step size: 0.0000001880 New energy: -10089.7042436926 LBFGS step = 0.000000188 Function value and RMS = -10089.7042436926 0.0000015491 after 9778 LBFGS steps Proposed step size: 0.0000015857 New energy: -10089.7042436805 LBFGS step = 0.000001586 Function value and RMS = -10089.7042436805 0.0000017163 after 9779 LBFGS steps Proposed step size: 0.0000044932 New energy: -10089.7042436656 LBFGS step = 0.000004493 Function value and RMS = -10089.7042436656 0.0000026741 after 9780 LBFGS steps Proposed step size: 0.0000051758 New energy: -10089.7042436702 LBFGS step = 0.000005176 Function value and RMS = -10089.7042436702 0.0000017978 after 9781 LBFGS steps Proposed step size: 0.0000006163 New energy: -10089.7042437643 LBFGS step = 0.000000616 Function value and RMS = -10089.7042437643 0.0000014223 after 9782 LBFGS steps Proposed step size: 0.0000025692 New energy: -10089.7042438192 LBFGS step = 0.000002569 Function value and RMS = -10089.7042438192 0.0000017703 after 9783 LBFGS steps Proposed step size: 0.0000033489 New energy: -10089.7042436833 LBFGS step = 0.000003349 Function value and RMS = -10089.7042436833 0.0000031711 after 9784 LBFGS steps Proposed step size: 0.0000010041 New energy: -10089.7042437429 LBFGS step = 0.000001004 Function value and RMS = -10089.7042437429 0.0000017814 after 9785 LBFGS steps Proposed step size: 0.0000022189 New energy: -10089.7042437010 LBFGS step = 0.000002219 Function value and RMS = -10089.7042437010 0.0000014241 after 9786 LBFGS steps Proposed step size: 0.0000016152 New energy: -10089.7042436870 LBFGS step = 0.000001615 Function value and RMS = -10089.7042436870 0.0000015649 after 9787 LBFGS steps Proposed step size: 0.0000043098 New energy: -10089.7042436721 LBFGS step = 0.000004310 Function value and RMS = -10089.7042436721 0.0000022600 after 9788 LBFGS steps Proposed step size: 0.0000042430 New energy: -10089.7042437270 LBFGS step = 0.000004243 Function value and RMS = -10089.7042437270 0.0000030227 after 9789 LBFGS steps Proposed step size: 0.0000002238 New energy: -10089.7042436711 LBFGS step = 0.000000224 Function value and RMS = -10089.7042436711 0.0000014412 after 9790 LBFGS steps Proposed step size: 0.0000005449 New energy: -10089.7042436767 LBFGS step = 0.000000545 Function value and RMS = -10089.7042436767 0.0000013258 after 9791 LBFGS steps Proposed step size: 0.0000019768 New energy: -10089.7042436739 LBFGS step = 0.000001977 Function value and RMS = -10089.7042436739 0.0000016767 after 9792 LBFGS steps Proposed step size: 0.0000045430 New energy: -10089.7042436991 LBFGS step = 0.000004543 Function value and RMS = -10089.7042436991 0.0000034852 after 9793 LBFGS steps Proposed step size: 0.0000039819 New energy: -10089.7042437326 LBFGS step = 0.000003982 Function value and RMS = -10089.7042437326 0.0000016912 after 9794 LBFGS steps Proposed step size: 0.0000020730 New energy: -10089.7042436684 LBFGS step = 0.000002073 Function value and RMS = -10089.7042436684 0.0000013790 after 9795 LBFGS steps Proposed step size: 0.0000027754 New energy: -10089.7042437475 LBFGS step = 0.000002775 Function value and RMS = -10089.7042437475 0.0000017961 after 9796 LBFGS steps Proposed step size: 0.0000042236 New energy: -10089.7042437633 LBFGS step = 0.000004224 Function value and RMS = -10089.7042437633 0.0000029519 after 9797 LBFGS steps Proposed step size: 0.0000021383 New energy: -10089.7042437764 LBFGS step = 0.000002138 Function value and RMS = -10089.7042437764 0.0000018353 after 9798 LBFGS steps Proposed step size: 0.0000029011 New energy: -10089.7042436982 LBFGS step = 0.000002901 Function value and RMS = -10089.7042436982 0.0000015976 after 9799 LBFGS steps Proposed step size: 0.0000033917 New energy: -10089.7042437131 LBFGS step = 0.000003392 Function value and RMS = -10089.7042437131 0.0000021250 after 9800 LBFGS steps Proposed step size: 0.0000057193 New energy: -10089.7042437112 LBFGS step = 0.000005719 Function value and RMS = -10089.7042437112 0.0000027822 after 9801 LBFGS steps Proposed step size: 0.0000018967 New energy: -10089.7042437606 LBFGS step = 0.000001897 Function value and RMS = -10089.7042437606 0.0000016702 after 9802 LBFGS steps Proposed step size: 0.0000027231 New energy: -10089.7042437308 LBFGS step = 0.000002723 Function value and RMS = -10089.7042437308 0.0000016515 after 9803 LBFGS steps Proposed step size: 0.0000025143 New energy: -10089.7042436767 LBFGS step = 0.000002514 Function value and RMS = -10089.7042436767 0.0000019590 after 9804 LBFGS steps Proposed step size: 0.0000060995 New energy: -10089.7042437093 LBFGS step = 0.000006099 Function value and RMS = -10089.7042437093 0.0000030005 after 9805 LBFGS steps Proposed step size: 0.0000016965 New energy: -10089.7042437084 LBFGS step = 0.000001696 Function value and RMS = -10089.7042437084 0.0000016078 after 9806 LBFGS steps Proposed step size: 0.0000013231 New energy: -10089.7042437606 LBFGS step = 0.000001323 Function value and RMS = -10089.7042437606 0.0000016349 after 9807 LBFGS steps Proposed step size: 0.0000030397 New energy: -10089.7042437382 LBFGS step = 0.000003040 Function value and RMS = -10089.7042437382 0.0000018721 after 9808 LBFGS steps Proposed step size: 0.0000076714 New energy: -10089.7042437093 LBFGS step = 0.000007671 Function value and RMS = -10089.7042437093 0.0000052657 after 9809 LBFGS steps Proposed step size: 0.0000003320 New energy: -10089.7042437280 LBFGS step = 0.000000332 Function value and RMS = -10089.7042437280 0.0000016893 after 9810 LBFGS steps Proposed step size: 0.0000010254 New energy: -10089.7042437512 LBFGS step = 0.000001025 Function value and RMS = -10089.7042437512 0.0000012444 after 9811 LBFGS steps Proposed step size: 0.0000030863 New energy: -10089.7042436702 LBFGS step = 0.000003086 Function value and RMS = -10089.7042436702 0.0000016158 after 9812 LBFGS steps Proposed step size: 0.0000046409 New energy: -10089.7042437512 LBFGS step = 0.000004641 Function value and RMS = -10089.7042437512 0.0000022190 after 9813 LBFGS steps Proposed step size: 0.0000097230 New energy: -10089.7042437354 LBFGS step = 0.000009723 Function value and RMS = -10089.7042437354 0.0000029597 after 9814 LBFGS steps Proposed step size: 0.0000011407 New energy: -10089.7042437028 LBFGS step = 0.000001141 Function value and RMS = -10089.7042437028 0.0000016051 after 9815 LBFGS steps Proposed step size: 0.0000010642 New energy: -10089.7042437382 LBFGS step = 0.000001064 Function value and RMS = -10089.7042437382 0.0000017080 after 9816 LBFGS steps Proposed step size: 0.0000030919 New energy: -10089.7042437550 LBFGS step = 0.000003092 Function value and RMS = -10089.7042437550 0.0000021285 after 9817 LBFGS steps Proposed step size: 0.0000070327 New energy: -10089.7042437289 LBFGS step = 0.000007033 Function value and RMS = -10089.7042437289 0.0000031278 after 9818 LBFGS steps Proposed step size: 0.0000040741 New energy: -10089.7042436143 LBFGS step = 0.000004074 Function value and RMS = -10089.7042436143 0.0000016217 after 9819 LBFGS steps Proposed step size: 0.0000034109 New energy: -10089.7042437363 LBFGS step = 0.000003411 Function value and RMS = -10089.7042437363 0.0000016490 after 9820 LBFGS steps Proposed step size: 0.0000044106 New energy: -10089.7042437401 LBFGS step = 0.000004411 Function value and RMS = -10089.7042437401 0.0000020952 after 9821 LBFGS steps Proposed step size: 0.0000051142 New energy: -10089.7042437149 LBFGS step = 0.000005114 Function value and RMS = -10089.7042437149 0.0000023882 after 9822 LBFGS steps Proposed step size: 0.0000085039 New energy: -10089.7042437242 LBFGS step = 0.000008504 Function value and RMS = -10089.7042437242 0.0000028392 after 9823 LBFGS steps Proposed step size: 0.0000001466 New energy: -10089.7042437550 LBFGS step = 0.000000147 Function value and RMS = -10089.7042437550 0.0000016580 after 9824 LBFGS steps Proposed step size: 0.0000003670 New energy: -10089.7042437280 LBFGS step = 0.000000367 Function value and RMS = -10089.7042437280 0.0000017889 after 9825 LBFGS steps Proposed step size: 0.0000030841 New energy: -10089.7042437373 LBFGS step = 0.000003084 Function value and RMS = -10089.7042437373 0.0000022305 after 9826 LBFGS steps Proposed step size: 0.0000075484 New energy: -10089.7042437000 LBFGS step = 0.000007548 Function value and RMS = -10089.7042437000 0.0000039472 after 9827 LBFGS steps Proposed step size: 0.0000032477 New energy: -10089.7042437270 LBFGS step = 0.000003248 Function value and RMS = -10089.7042437270 0.0000016574 after 9828 LBFGS steps Proposed step size: 0.0000039391 New energy: -10089.7042436432 LBFGS step = 0.000003939 Function value and RMS = -10089.7042436432 0.0000015039 after 9829 LBFGS steps Proposed step size: 0.0000042461 New energy: -10089.7042437447 LBFGS step = 0.000004246 Function value and RMS = -10089.7042437447 0.0000019172 after 9830 LBFGS steps Proposed step size: 0.0000067537 New energy: -10089.7042437335 LBFGS step = 0.000006754 Function value and RMS = -10089.7042437335 0.0000023409 after 9831 LBFGS steps Proposed step size: 0.0000129167 New energy: -10089.7042437093 LBFGS step = 0.000012917 Function value and RMS = -10089.7042437093 0.0000074076 after 9832 LBFGS steps Proposed step size: 0.0000052197 New energy: -10089.7042436935 LBFGS step = 0.000005220 Function value and RMS = -10089.7042436935 0.0000016606 after 9833 LBFGS steps Proposed step size: 0.0000011700 New energy: -10089.7042437401 LBFGS step = 0.000001170 Function value and RMS = -10089.7042437401 0.0000012963 after 9834 LBFGS steps Proposed step size: 0.0000009565 New energy: -10089.7042437335 LBFGS step = 0.000000957 Function value and RMS = -10089.7042437335 0.0000018846 after 9835 LBFGS steps Proposed step size: 0.0000044879 New energy: -10089.7042437186 LBFGS step = 0.000004488 Function value and RMS = -10089.7042437186 0.0000022619 after 9836 LBFGS steps Proposed step size: 0.0000113911 New energy: -10089.7042437168 LBFGS step = 0.000011391 Function value and RMS = -10089.7042437168 0.0000040544 after 9837 LBFGS steps Proposed step size: 0.0000025222 New energy: -10089.7042437140 LBFGS step = 0.000002522 Function value and RMS = -10089.7042437140 0.0000015689 after 9838 LBFGS steps Proposed step size: 0.0000022928 New energy: -10089.7042436628 LBFGS step = 0.000002293 Function value and RMS = -10089.7042436628 0.0000015166 after 9839 LBFGS steps Proposed step size: 0.0000032660 New energy: -10089.7042437103 LBFGS step = 0.000003266 Function value and RMS = -10089.7042437103 0.0000018322 after 9840 LBFGS steps Proposed step size: 0.0000060820 New energy: -10089.7042437717 LBFGS step = 0.000006082 Function value and RMS = -10089.7042437717 0.0000031935 after 9841 LBFGS steps Proposed step size: 0.0000065092 New energy: -10089.7042437317 LBFGS step = 0.000006509 Function value and RMS = -10089.7042437317 0.0000020828 after 9842 LBFGS steps Proposed step size: 0.0000004831 New energy: -10089.7042436954 LBFGS step = 0.000000483 Function value and RMS = -10089.7042436954 0.0000014196 after 9843 LBFGS steps Proposed step size: 0.0000007797 New energy: -10089.7042436795 LBFGS step = 0.000000780 Function value and RMS = -10089.7042436795 0.0000019302 after 9844 LBFGS steps Proposed step size: 0.0000029160 New energy: -10089.7042436805 LBFGS step = 0.000002916 Function value and RMS = -10089.7042436805 0.0000024538 after 9845 LBFGS steps Proposed step size: 0.0000046022 New energy: -10089.7042436646 LBFGS step = 0.000004602 Function value and RMS = -10089.7042436646 0.0000020150 after 9846 LBFGS steps Proposed step size: 0.0000115606 New energy: -10089.7042437205 LBFGS step = 0.000011561 Function value and RMS = -10089.7042437205 0.0000043179 after 9847 LBFGS steps Proposed step size: 0.0000013390 New energy: -10089.7042437410 LBFGS step = 0.000001339 Function value and RMS = -10089.7042437410 0.0000017862 after 9848 LBFGS steps Proposed step size: 0.0000007522 New energy: -10089.7042437065 LBFGS step = 0.000000752 Function value and RMS = -10089.7042437065 0.0000015639 after 9849 LBFGS steps Proposed step size: 0.0000015187 New energy: -10089.7042437550 LBFGS step = 0.000001519 Function value and RMS = -10089.7042437550 0.0000020264 after 9850 LBFGS steps Proposed step size: 0.0000064991 New energy: -10089.7042436684 LBFGS step = 0.000006499 Function value and RMS = -10089.7042436684 0.0000050120 after 9851 LBFGS steps Proposed step size: 0.0000004757 New energy: -10089.7042436833 LBFGS step = 0.000000476 Function value and RMS = -10089.7042436833 0.0000017981 after 9852 LBFGS steps Proposed step size: 0.0000017597 New energy: -10089.7042437354 LBFGS step = 0.000001760 Function value and RMS = -10089.7042437354 0.0000012916 after 9853 LBFGS steps Proposed step size: 0.0000032775 New energy: -10089.7042437354 LBFGS step = 0.000003277 Function value and RMS = -10089.7042437354 0.0000018236 after 9854 LBFGS steps Proposed step size: 0.0000051657 New energy: -10089.7042437075 LBFGS step = 0.000005166 Function value and RMS = -10089.7042437075 0.0000019917 after 9855 LBFGS steps Proposed step size: 0.0000064558 New energy: -10089.7042436926 LBFGS step = 0.000006456 Function value and RMS = -10089.7042436926 0.0000089874 after 9856 LBFGS steps Proposed step size: 0.0000018998 New energy: -10089.7042436888 LBFGS step = 0.000001900 Function value and RMS = -10089.7042436888 0.0000018529 after 9857 LBFGS steps Proposed step size: 0.0000004247 New energy: -10089.7042436618 LBFGS step = 0.000000425 Function value and RMS = -10089.7042436618 0.0000012785 after 9858 LBFGS steps Proposed step size: 0.0000025319 New energy: -10089.7042437382 LBFGS step = 0.000002532 Function value and RMS = -10089.7042437382 0.0000016367 after 9859 LBFGS steps Proposed step size: 0.0000031051 New energy: -10089.7042436581 LBFGS step = 0.000003105 Function value and RMS = -10089.7042436581 0.0000019071 after 9860 LBFGS steps Proposed step size: 0.0000074947 New energy: -10089.7042436870 LBFGS step = 0.000007495 Function value and RMS = -10089.7042436870 0.0000029165 after 9861 LBFGS steps Proposed step size: 0.0000039085 New energy: -10089.7042436805 LBFGS step = 0.000003909 Function value and RMS = -10089.7042436805 0.0000018467 after 9862 LBFGS steps Proposed step size: 0.0000017960 New energy: -10089.7042436833 LBFGS step = 0.000001796 Function value and RMS = -10089.7042436833 0.0000017251 after 9863 LBFGS steps Proposed step size: 0.0000035248 New energy: -10089.7042437783 LBFGS step = 0.000003525 Function value and RMS = -10089.7042437783 0.0000024934 after 9864 LBFGS steps Proposed step size: 0.0000062596 New energy: -10089.7042437075 LBFGS step = 0.000006260 Function value and RMS = -10089.7042437075 0.0000026617 after 9865 LBFGS steps Proposed step size: 0.0000013548 New energy: -10089.7042437037 LBFGS step = 0.000001355 Function value and RMS = -10089.7042437037 0.0000016680 after 9866 LBFGS steps Proposed step size: 0.0000035585 New energy: -10089.7042436991 LBFGS step = 0.000003558 Function value and RMS = -10089.7042436991 0.0000017423 after 9867 LBFGS steps Proposed step size: 0.0000033388 New energy: -10089.7042437242 LBFGS step = 0.000003339 Function value and RMS = -10089.7042437242 0.0000023177 after 9868 LBFGS steps Proposed step size: 0.0000053376 New energy: -10089.7042437457 LBFGS step = 0.000005338 Function value and RMS = -10089.7042437457 0.0000018890 after 9869 LBFGS steps Proposed step size: 0.0000065103 New energy: -10089.7042437261 LBFGS step = 0.000006510 Function value and RMS = -10089.7042437261 0.0000033006 after 9870 LBFGS steps Proposed step size: 0.0000046536 New energy: -10089.7042437587 LBFGS step = 0.000004654 Function value and RMS = -10089.7042437587 0.0000017090 after 9871 LBFGS steps Proposed step size: 0.0000002681 New energy: -10089.7042437056 LBFGS step = 0.000000268 Function value and RMS = -10089.7042437056 0.0000015134 after 9872 LBFGS steps Proposed step size: 0.0000015803 New energy: -10089.7042437010 LBFGS step = 0.000001580 Function value and RMS = -10089.7042437010 0.0000024004 after 9873 LBFGS steps Proposed step size: 0.0000030228 New energy: -10089.7042437531 LBFGS step = 0.000003023 Function value and RMS = -10089.7042437531 0.0000025119 after 9874 LBFGS steps Proposed step size: 0.0000020570 New energy: -10089.7042437112 LBFGS step = 0.000002057 Function value and RMS = -10089.7042437112 0.0000017904 after 9875 LBFGS steps Proposed step size: 0.0000066107 New energy: -10089.7042436665 LBFGS step = 0.000006611 Function value and RMS = -10089.7042436665 0.0000019971 after 9876 LBFGS steps Proposed step size: 0.0000031324 New energy: -10089.7042436954 LBFGS step = 0.000003132 Function value and RMS = -10089.7042436954 0.0000029092 after 9877 LBFGS steps Proposed step size: 0.0000005917 New energy: -10089.7042436814 LBFGS step = 0.000000592 Function value and RMS = -10089.7042436814 0.0000020080 after 9878 LBFGS steps Proposed step size: 0.0000024782 New energy: -10089.7042437699 LBFGS step = 0.000002478 Function value and RMS = -10089.7042437699 0.0000017944 after 9879 LBFGS steps Proposed step size: 0.0000025332 New energy: -10089.7042437121 LBFGS step = 0.000002533 Function value and RMS = -10089.7042437121 0.0000021223 after 9880 LBFGS steps Proposed step size: 0.0000049989 New energy: -10089.7042437103 LBFGS step = 0.000004999 Function value and RMS = -10089.7042437103 0.0000020656 after 9881 LBFGS steps Proposed step size: 0.0000087351 New energy: -10089.7042437559 LBFGS step = 0.000008735 Function value and RMS = -10089.7042437559 0.0000033141 after 9882 LBFGS steps Proposed step size: 0.0000071913 New energy: -10089.7042436907 LBFGS step = 0.000007191 Function value and RMS = -10089.7042436907 0.0000020913 after 9883 LBFGS steps Proposed step size: 0.0000002753 New energy: -10089.7042437429 LBFGS step = 0.000000275 Function value and RMS = -10089.7042437429 0.0000016032 after 9884 LBFGS steps Proposed step size: 0.0000004837 New energy: -10089.7042436944 LBFGS step = 0.000000484 Function value and RMS = -10089.7042436944 0.0000016578 after 9885 LBFGS steps Proposed step size: 0.0000050993 New energy: -10089.7042437186 LBFGS step = 0.000005099 Function value and RMS = -10089.7042437186 0.0000030417 after 9886 LBFGS steps Proposed step size: 0.0000044743 New energy: -10089.7042437391 LBFGS step = 0.000004474 Function value and RMS = -10089.7042437391 0.0000017359 after 9887 LBFGS steps Proposed step size: 0.0000047474 New energy: -10089.7042436851 LBFGS step = 0.000004747 Function value and RMS = -10089.7042436851 0.0000014904 after 9888 LBFGS steps Proposed step size: 0.0000056666 New energy: -10089.7042437587 LBFGS step = 0.000005667 Function value and RMS = -10089.7042437587 0.0000020757 after 9889 LBFGS steps Proposed step size: 0.0000045418 New energy: -10089.7042436888 LBFGS step = 0.000004542 Function value and RMS = -10089.7042436888 0.0000026070 after 9890 LBFGS steps Proposed step size: 0.0000013652 New energy: -10089.7042437466 LBFGS step = 0.000001365 Function value and RMS = -10089.7042437466 0.0000016806 after 9891 LBFGS steps Proposed step size: 0.0000015134 New energy: -10089.7042436553 LBFGS step = 0.000001513 Function value and RMS = -10089.7042436553 0.0000016522 after 9892 LBFGS steps Proposed step size: 0.0000021446 New energy: -10089.7042437131 LBFGS step = 0.000002145 Function value and RMS = -10089.7042437131 0.0000021344 after 9893 LBFGS steps Proposed step size: 0.0000039780 New energy: -10089.7042436888 LBFGS step = 0.000003978 Function value and RMS = -10089.7042436888 0.0000018154 after 9894 LBFGS steps Proposed step size: 0.0000076983 New energy: -10089.7042436898 LBFGS step = 0.000007698 Function value and RMS = -10089.7042436898 0.0000033227 after 9895 LBFGS steps Proposed step size: 0.0000025968 New energy: -10089.7042436711 LBFGS step = 0.000002597 Function value and RMS = -10089.7042436711 0.0000015434 after 9896 LBFGS steps Proposed step size: 0.0000005195 New energy: -10089.7042436982 LBFGS step = 0.000000519 Function value and RMS = -10089.7042436982 0.0000013993 after 9897 LBFGS steps Proposed step size: 0.0000029020 New energy: -10089.7042437168 LBFGS step = 0.000002902 Function value and RMS = -10089.7042437168 0.0000016903 after 9898 LBFGS steps Proposed step size: 0.0000051460 New energy: -10089.7042436851 LBFGS step = 0.000005146 Function value and RMS = -10089.7042436851 0.0000045445 after 9899 LBFGS steps Proposed step size: 0.0000009719 New energy: -10089.7042436451 LBFGS step = 0.000000972 Function value and RMS = -10089.7042436451 0.0000018695 after 9900 LBFGS steps Proposed step size: 0.0000019748 New energy: -10089.7042437186 LBFGS step = 0.000001975 Function value and RMS = -10089.7042437186 0.0000012407 after 9901 LBFGS steps Proposed step size: 0.0000032239 New energy: -10089.7042437103 LBFGS step = 0.000003224 Function value and RMS = -10089.7042437103 0.0000016383 after 9902 LBFGS steps Proposed step size: 0.0000042266 New energy: -10089.7042436926 LBFGS step = 0.000004227 Function value and RMS = -10089.7042436926 0.0000019590 after 9903 LBFGS steps Proposed step size: 0.0000070622 New energy: -10089.7042437270 LBFGS step = 0.000007062 Function value and RMS = -10089.7042437270 0.0000038912 after 9904 LBFGS steps Proposed step size: 0.0000021456 New energy: -10089.7042437540 LBFGS step = 0.000002146 Function value and RMS = -10089.7042437540 0.0000014316 after 9905 LBFGS steps Proposed step size: 0.0000003084 New energy: -10089.7042436823 LBFGS step = 0.000000308 Function value and RMS = -10089.7042436823 0.0000014006 after 9906 LBFGS steps Proposed step size: 0.0000010654 New energy: -10089.7042437047 LBFGS step = 0.000001065 Function value and RMS = -10089.7042437047 0.0000015236 after 9907 LBFGS steps Proposed step size: 0.0000059056 New energy: -10089.7042436711 LBFGS step = 0.000005906 Function value and RMS = -10089.7042436711 0.0000050075 after 9908 LBFGS steps Proposed step size: 0.0000018339 New energy: -10089.7042437568 LBFGS step = 0.000001834 Function value and RMS = -10089.7042437568 0.0000016075 after 9909 LBFGS steps Proposed step size: 0.0000017829 New energy: -10089.7042437308 LBFGS step = 0.000001783 Function value and RMS = -10089.7042437308 0.0000013035 after 9910 LBFGS steps Proposed step size: 0.0000040449 New energy: -10089.7042436972 LBFGS step = 0.000004045 Function value and RMS = -10089.7042436972 0.0000016608 after 9911 LBFGS steps Proposed step size: 0.0000051861 New energy: -10089.7042436711 LBFGS step = 0.000005186 Function value and RMS = -10089.7042436711 0.0000023024 after 9912 LBFGS steps Proposed step size: 0.0000096897 New energy: -10089.7042437196 LBFGS step = 0.000009690 Function value and RMS = -10089.7042437196 0.0000035342 after 9913 LBFGS steps Proposed step size: 0.0000003792 New energy: -10089.7042437503 LBFGS step = 0.000000379 Function value and RMS = -10089.7042437503 0.0000014709 after 9914 LBFGS steps Proposed step size: 0.0000010818 New energy: -10089.7042437242 LBFGS step = 0.000001082 Function value and RMS = -10089.7042437242 0.0000015419 after 9915 LBFGS steps Proposed step size: 0.0000015722 New energy: -10089.7042436702 LBFGS step = 0.000001572 Function value and RMS = -10089.7042436702 0.0000018988 after 9916 LBFGS steps Proposed step size: 0.0000041392 New energy: -10089.7042436646 LBFGS step = 0.000004139 Function value and RMS = -10089.7042436646 0.0000031957 after 9917 LBFGS steps Proposed step size: 0.0000042262 New energy: -10089.7042436926 LBFGS step = 0.000004226 Function value and RMS = -10089.7042436926 0.0000014782 after 9918 LBFGS steps Proposed step size: 0.0000041035 New energy: -10089.7042436432 LBFGS step = 0.000004104 Function value and RMS = -10089.7042436432 0.0000013815 after 9919 LBFGS steps Proposed step size: 0.0000044979 New energy: -10089.7042436339 LBFGS step = 0.000004498 Function value and RMS = -10089.7042436339 0.0000018851 after 9920 LBFGS steps Proposed step size: 0.0000061104 New energy: -10089.7042436898 LBFGS step = 0.000006110 Function value and RMS = -10089.7042436898 0.0000031622 after 9921 LBFGS steps Proposed step size: 0.0000009502 New energy: -10089.7042437131 LBFGS step = 0.000000950 Function value and RMS = -10089.7042437131 0.0000017146 after 9922 LBFGS steps Proposed step size: 0.0000004389 New energy: -10089.7042436758 LBFGS step = 0.000000439 Function value and RMS = -10089.7042436758 0.0000015913 after 9923 LBFGS steps Proposed step size: 0.0000015740 New energy: -10089.7042437028 LBFGS step = 0.000001574 Function value and RMS = -10089.7042437028 0.0000017957 after 9924 LBFGS steps Proposed step size: 0.0000069200 New energy: -10089.7042437037 LBFGS step = 0.000006920 Function value and RMS = -10089.7042437037 0.0000047541 after 9925 LBFGS steps Proposed step size: 0.0000008842 New energy: -10089.7042436693 LBFGS step = 0.000000884 Function value and RMS = -10089.7042436693 0.0000016087 after 9926 LBFGS steps Proposed step size: 0.0000019136 New energy: -10089.7042436283 LBFGS step = 0.000001914 Function value and RMS = -10089.7042436283 0.0000012770 after 9927 LBFGS steps Proposed step size: 0.0000035565 New energy: -10089.7042437363 LBFGS step = 0.000003556 Function value and RMS = -10089.7042437363 0.0000017036 after 9928 LBFGS steps Proposed step size: 0.0000038795 New energy: -10089.7042437252 LBFGS step = 0.000003880 Function value and RMS = -10089.7042437252 0.0000021416 after 9929 LBFGS steps Proposed step size: 0.0000070112 New energy: -10089.7042437112 LBFGS step = 0.000007011 Function value and RMS = -10089.7042437112 0.0000033887 after 9930 LBFGS steps Proposed step size: 0.0000002774 New energy: -10089.7042437233 LBFGS step = 0.000000277 Function value and RMS = -10089.7042437233 0.0000013538 after 9931 LBFGS steps Proposed step size: 0.0000009468 New energy: -10089.7042436907 LBFGS step = 0.000000947 Function value and RMS = -10089.7042436907 0.0000014593 after 9932 LBFGS steps Proposed step size: 0.0000016110 New energy: -10089.7042436600 LBFGS step = 0.000001611 Function value and RMS = -10089.7042436600 0.0000016525 after 9933 LBFGS steps Proposed step size: 0.0000068176 New energy: -10089.7042437131 LBFGS step = 0.000006818 Function value and RMS = -10089.7042437131 0.0000028622 after 9934 LBFGS steps Proposed step size: 0.0000058141 New energy: -10089.7042436870 LBFGS step = 0.000005814 Function value and RMS = -10089.7042436870 0.0000028276 after 9935 LBFGS steps Proposed step size: 0.0000004202 New energy: -10089.7042437214 LBFGS step = 0.000000420 Function value and RMS = -10089.7042437214 0.0000013194 after 9936 LBFGS steps Proposed step size: 0.0000021135 New energy: -10089.7042437177 LBFGS step = 0.000002113 Function value and RMS = -10089.7042437177 0.0000013474 after 9937 LBFGS steps Proposed step size: 0.0000031529 New energy: -10089.7042436069 LBFGS step = 0.000003153 Function value and RMS = -10089.7042436069 0.0000017834 after 9938 LBFGS steps Proposed step size: 0.0000041671 New energy: -10089.7042437186 LBFGS step = 0.000004167 Function value and RMS = -10089.7042437186 0.0000021766 after 9939 LBFGS steps Proposed step size: 0.0000063074 New energy: -10089.7042437010 LBFGS step = 0.000006307 Function value and RMS = -10089.7042437010 0.0000023202 after 9940 LBFGS steps Proposed step size: 0.0000001761 New energy: -10089.7042436777 LBFGS step = 0.000000176 Function value and RMS = -10089.7042436777 0.0000013252 after 9941 LBFGS steps Proposed step size: 0.0000004866 New energy: -10089.7042437140 LBFGS step = 0.000000487 Function value and RMS = -10089.7042437140 0.0000015771 after 9942 LBFGS steps Proposed step size: 0.0000025028 New energy: -10089.7042437633 LBFGS step = 0.000002503 Function value and RMS = -10089.7042437633 0.0000018960 after 9943 LBFGS steps Proposed step size: 0.0000085776 New energy: -10089.7042437112 LBFGS step = 0.000008578 Function value and RMS = -10089.7042437112 0.0000036341 after 9944 LBFGS steps Proposed step size: 0.0000008610 New energy: -10089.7042436432 LBFGS step = 0.000000861 Function value and RMS = -10089.7042436432 0.0000013434 after 9945 LBFGS steps Proposed step size: 0.0000016505 New energy: -10089.7042436460 LBFGS step = 0.000001650 Function value and RMS = -10089.7042436460 0.0000012747 after 9946 LBFGS steps Proposed step size: 0.0000034113 New energy: -10089.7042436628 LBFGS step = 0.000003411 Function value and RMS = -10089.7042436628 0.0000016011 after 9947 LBFGS steps Proposed step size: 0.0000047290 New energy: -10089.7042436833 LBFGS step = 0.000004729 Function value and RMS = -10089.7042436833 0.0000029816 after 9948 LBFGS steps Proposed step size: 0.0000037173 New energy: -10089.7042436935 LBFGS step = 0.000003717 Function value and RMS = -10089.7042436935 0.0000015877 after 9949 LBFGS steps Proposed step size: 0.0000015968 New energy: -10089.7042436302 LBFGS step = 0.000001597 Function value and RMS = -10089.7042436302 0.0000012423 after 9950 LBFGS steps Proposed step size: 0.0000017497 New energy: -10089.7042437354 LBFGS step = 0.000001750 Function value and RMS = -10089.7042437354 0.0000017261 after 9951 LBFGS steps Proposed step size: 0.0000033215 New energy: -10089.7042436479 LBFGS step = 0.000003321 Function value and RMS = -10089.7042436479 0.0000021619 after 9952 LBFGS steps Proposed step size: 0.0000029229 New energy: -10089.7042436767 LBFGS step = 0.000002923 Function value and RMS = -10089.7042436767 0.0000014527 after 9953 LBFGS steps Proposed step size: 0.0000041444 New energy: -10089.7042437205 LBFGS step = 0.000004144 Function value and RMS = -10089.7042437205 0.0000015503 after 9954 LBFGS steps Proposed step size: 0.0000029392 New energy: -10089.7042436749 LBFGS step = 0.000002939 Function value and RMS = -10089.7042436749 0.0000018507 after 9955 LBFGS steps Proposed step size: 0.0000013844 New energy: -10089.7042437270 LBFGS step = 0.000001384 Function value and RMS = -10089.7042437270 0.0000015571 after 9956 LBFGS steps Proposed step size: 0.0000032269 New energy: -10089.7042438034 LBFGS step = 0.000003227 Function value and RMS = -10089.7042438034 0.0000014381 after 9957 LBFGS steps Proposed step size: 0.0000018685 New energy: -10089.7042436991 LBFGS step = 0.000001868 Function value and RMS = -10089.7042436991 0.0000019333 after 9958 LBFGS steps Proposed step size: 0.0000013697 New energy: -10089.7042437196 LBFGS step = 0.000001370 Function value and RMS = -10089.7042437196 0.0000016017 after 9959 LBFGS steps Proposed step size: 0.0000039221 New energy: -10089.7042437214 LBFGS step = 0.000003922 Function value and RMS = -10089.7042437214 0.0000019276 after 9960 LBFGS steps Proposed step size: 0.0000039891 New energy: -10089.7042437028 LBFGS step = 0.000003989 Function value and RMS = -10089.7042437028 0.0000031854 after 9961 LBFGS steps Proposed step size: 0.0000002728 New energy: -10089.7042437484 LBFGS step = 0.000000273 Function value and RMS = -10089.7042437484 0.0000013060 after 9962 LBFGS steps Proposed step size: 0.0000008918 New energy: -10089.7042436786 LBFGS step = 0.000000892 Function value and RMS = -10089.7042436786 0.0000011083 after 9963 LBFGS steps Proposed step size: 0.0000018061 New energy: -10089.7042437363 LBFGS step = 0.000001806 Function value and RMS = -10089.7042437363 0.0000014495 after 9964 LBFGS steps Proposed step size: 0.0000035893 New energy: -10089.7042437550 LBFGS step = 0.000003589 Function value and RMS = -10089.7042437550 0.0000018108 after 9965 LBFGS steps Proposed step size: 0.0000065347 New energy: -10089.7042437010 LBFGS step = 0.000006535 Function value and RMS = -10089.7042437010 0.0000045889 after 9966 LBFGS steps Proposed step size: 0.0000011338 New energy: -10089.7042437373 LBFGS step = 0.000001134 Function value and RMS = -10089.7042437373 0.0000013083 after 9967 LBFGS steps Proposed step size: 0.0000001245 New energy: -10089.7042436972 LBFGS step = 0.000000125 Function value and RMS = -10089.7042436972 0.0000010642 after 9968 LBFGS steps Proposed step size: 0.0000017154 New energy: -10089.7042437252 LBFGS step = 0.000001715 Function value and RMS = -10089.7042437252 0.0000015307 after 9969 LBFGS steps Proposed step size: 0.0000028735 New energy: -10089.7042436898 LBFGS step = 0.000002873 Function value and RMS = -10089.7042436898 0.0000017174 after 9970 LBFGS steps Proposed step size: 0.0000079687 New energy: -10089.7042437028 LBFGS step = 0.000007969 Function value and RMS = -10089.7042437028 0.0000031091 after 9971 LBFGS steps Proposed step size: 0.0000010468 New energy: -10089.7042437484 LBFGS step = 0.000001047 Function value and RMS = -10089.7042437484 0.0000013564 after 9972 LBFGS steps Proposed step size: 0.0000002520 New energy: -10089.7042437205 LBFGS step = 0.000000252 Function value and RMS = -10089.7042437205 0.0000013642 after 9973 LBFGS steps Proposed step size: 0.0000009639 New energy: -10089.7042436795 LBFGS step = 0.000000964 Function value and RMS = -10089.7042436795 0.0000014715 after 9974 LBFGS steps Proposed step size: 0.0000041498 New energy: -10089.7042436888 LBFGS step = 0.000004150 Function value and RMS = -10089.7042436888 0.0000039243 after 9975 LBFGS steps Proposed step size: 0.0000010617 New energy: -10089.7042437103 LBFGS step = 0.000001062 Function value and RMS = -10089.7042437103 0.0000013886 after 9976 LBFGS steps Proposed step size: 0.0000009354 New energy: -10089.7042437140 LBFGS step = 0.000000935 Function value and RMS = -10089.7042437140 0.0000010910 after 9977 LBFGS steps Proposed step size: 0.0000018479 New energy: -10089.7042437112 LBFGS step = 0.000001848 Function value and RMS = -10089.7042437112 0.0000013819 after 9978 LBFGS steps Proposed step size: 0.0000025631 New energy: -10089.7042437633 LBFGS step = 0.000002563 Function value and RMS = -10089.7042437633 0.0000017261 after 9979 LBFGS steps Proposed step size: 0.0000042702 New energy: -10089.7042437093 LBFGS step = 0.000004270 Function value and RMS = -10089.7042437093 0.0000014275 after 9980 LBFGS steps Proposed step size: 0.0000006582 New energy: -10089.7042436879 LBFGS step = 0.000000658 Function value and RMS = -10089.7042436879 0.0000014516 after 9981 LBFGS steps Proposed step size: 0.0000007022 New energy: -10089.7042437326 LBFGS step = 0.000000702 Function value and RMS = -10089.7042437326 0.0000014805 after 9982 LBFGS steps Proposed step size: 0.0000017742 New energy: -10089.7042437196 LBFGS step = 0.000001774 Function value and RMS = -10089.7042437196 0.0000021623 after 9983 LBFGS steps Proposed step size: 0.0000011805 New energy: -10089.7042436954 LBFGS step = 0.000001180 Function value and RMS = -10089.7042436954 0.0000013123 after 9984 LBFGS steps Proposed step size: 0.0000022809 New energy: -10089.7042436926 LBFGS step = 0.000002281 Function value and RMS = -10089.7042436926 0.0000013108 after 9985 LBFGS steps Proposed step size: 0.0000022677 New energy: -10089.7042437326 LBFGS step = 0.000002268 Function value and RMS = -10089.7042437326 0.0000014883 after 9986 LBFGS steps Proposed step size: 0.0000037013 New energy: -10089.7042436246 LBFGS step = 0.000003701 Function value and RMS = -10089.7042436246 0.0000019966 after 9987 LBFGS steps Proposed step size: 0.0000010306 New energy: -10089.7042436348 LBFGS step = 0.000001031 Function value and RMS = -10089.7042436348 0.0000012005 after 9988 LBFGS steps Proposed step size: 0.0000002398 New energy: -10089.7042436842 LBFGS step = 0.000000240 Function value and RMS = -10089.7042436842 0.0000012542 after 9989 LBFGS steps Proposed step size: 0.0000010211 New energy: -10089.7042436954 LBFGS step = 0.000001021 Function value and RMS = -10089.7042436954 0.0000016681 after 9990 LBFGS steps Proposed step size: 0.0000018666 New energy: -10089.7042436479 LBFGS step = 0.000001867 Function value and RMS = -10089.7042436479 0.0000016381 after 9991 LBFGS steps Proposed step size: 0.0000020518 New energy: -10089.7042437391 LBFGS step = 0.000002052 Function value and RMS = -10089.7042437391 0.0000012057 after 9992 LBFGS steps Proposed step size: 0.0000033391 New energy: -10089.7042436954 LBFGS step = 0.000003339 Function value and RMS = -10089.7042436954 0.0000014688 after 9993 LBFGS steps Proposed step size: 0.0000029673 New energy: -10089.7042437159 LBFGS step = 0.000002967 Function value and RMS = -10089.7042437159 0.0000020493 after 9994 LBFGS steps Proposed step size: 0.0000010613 New energy: -10089.7042436926 LBFGS step = 0.000001061 Function value and RMS = -10089.7042436926 0.0000012793 after 9995 LBFGS steps Proposed step size: 0.0000017165 New energy: -10089.7042436972 LBFGS step = 0.000001716 Function value and RMS = -10089.7042436972 0.0000011593 after 9996 LBFGS steps Proposed step size: 0.0000011910 New energy: -10089.7042436777 LBFGS step = 0.000001191 Function value and RMS = -10089.7042436777 0.0000013044 after 9997 LBFGS steps Proposed step size: 0.0000044919 New energy: -10089.7042436069 LBFGS step = 0.000004492 Function value and RMS = -10089.7042436069 0.0000024202 after 9998 LBFGS steps Proposed step size: 0.0000016216 New energy: -10089.7042437065 LBFGS step = 0.000001622 Function value and RMS = -10089.7042437065 0.0000014548 after 9999 LBFGS steps Proposed step size: 0.0000003818 New energy: -10089.7042437131 LBFGS step = 0.000000382 Function value and RMS = -10089.7042437131 0.0000012857 after 10000 LBFGS steps Proposed step size: 0.0000013059 New energy: -10089.7042437633 LBFGS step = 0.000001306 Function value and RMS = -10089.7042437633 0.0000012532 after 10001 LBFGS steps Proposed step size: 0.0000023374 New energy: -10089.7042436609 LBFGS step = 0.000002337 Function value and RMS = -10089.7042436609 0.0000015809 after 10002 LBFGS steps Proposed step size: 0.0000036415 New energy: -10089.7042437680 LBFGS step = 0.000003641 Function value and RMS = -10089.7042437680 0.0000013640 after 10003 LBFGS steps Proposed step size: 0.0000012248 New energy: -10089.7042437419 LBFGS step = 0.000001225 Function value and RMS = -10089.7042437419 0.0000011797 after 10004 LBFGS steps Proposed step size: 0.0000012940 New energy: -10089.7042437252 LBFGS step = 0.000001294 Function value and RMS = -10089.7042437252 0.0000012859 after 10005 LBFGS steps Proposed step size: 0.0000017918 New energy: -10089.7042437261 LBFGS step = 0.000001792 Function value and RMS = -10089.7042437261 0.0000017617 after 10006 LBFGS steps Proposed step size: 0.0000022499 New energy: -10089.7042436479 LBFGS step = 0.000002250 Function value and RMS = -10089.7042436479 0.0000012346 after 10007 LBFGS steps Proposed step size: 0.0000024785 New energy: -10089.7042436777 LBFGS step = 0.000002479 Function value and RMS = -10089.7042436777 0.0000013309 after 10008 LBFGS steps Proposed step size: 0.0000022912 New energy: -10089.7042437280 LBFGS step = 0.000002291 Function value and RMS = -10089.7042437280 0.0000016152 after 10009 LBFGS steps Proposed step size: 0.0000016767 New energy: -10089.7042437382 LBFGS step = 0.000001677 Function value and RMS = -10089.7042437382 0.0000012631 after 10010 LBFGS steps Proposed step size: 0.0000022097 New energy: -10089.7042436609 LBFGS step = 0.000002210 Function value and RMS = -10089.7042436609 0.0000012546 after 10011 LBFGS steps Proposed step size: 0.0000020445 New energy: -10089.7042436674 LBFGS step = 0.000002045 Function value and RMS = -10089.7042436674 0.0000018155 after 10012 LBFGS steps Proposed step size: 0.0000012534 New energy: -10089.7042436795 LBFGS step = 0.000001253 Function value and RMS = -10089.7042436795 0.0000012801 after 10013 LBFGS steps Proposed step size: 0.0000033299 New energy: -10089.7042437000 LBFGS step = 0.000003330 Function value and RMS = -10089.7042437000 0.0000013207 after 10014 LBFGS steps Proposed step size: 0.0000022989 New energy: -10089.7042437093 LBFGS step = 0.000002299 Function value and RMS = -10089.7042437093 0.0000018953 after 10015 LBFGS steps Proposed step size: 0.0000016604 New energy: -10089.7042437335 LBFGS step = 0.000001660 Function value and RMS = -10089.7042437335 0.0000013428 after 10016 LBFGS steps Proposed step size: 0.0000035635 New energy: -10089.7042437121 LBFGS step = 0.000003563 Function value and RMS = -10089.7042437121 0.0000013775 after 10017 LBFGS steps Proposed step size: 0.0000020089 New energy: -10089.7042437047 LBFGS step = 0.000002009 Function value and RMS = -10089.7042437047 0.0000018085 after 10018 LBFGS steps Proposed step size: 0.0000011334 New energy: -10089.7042436870 LBFGS step = 0.000001133 Function value and RMS = -10089.7042436870 0.0000013773 after 10019 LBFGS steps Proposed step size: 0.0000030152 New energy: -10089.7042436879 LBFGS step = 0.000003015 Function value and RMS = -10089.7042436879 0.0000014729 after 10020 LBFGS steps Proposed step size: 0.0000023018 New energy: -10089.7042436739 LBFGS step = 0.000002302 Function value and RMS = -10089.7042436739 0.0000021566 after 10021 LBFGS steps Proposed step size: 0.0000002774 New energy: -10089.7042437131 LBFGS step = 0.000000277 Function value and RMS = -10089.7042437131 0.0000012639 after 10022 LBFGS steps Proposed step size: 0.0000015058 New energy: -10089.7042437112 LBFGS step = 0.000001506 Function value and RMS = -10089.7042437112 0.0000010601 after 10023 LBFGS steps Proposed step size: 0.0000018311 New energy: -10089.7042436935 LBFGS step = 0.000001831 Function value and RMS = -10089.7042436935 0.0000013712 after 10024 LBFGS steps Proposed step size: 0.0000039845 New energy: -10089.7042436469 LBFGS step = 0.000003984 Function value and RMS = -10089.7042436469 0.0000017406 after 10025 LBFGS steps Proposed step size: 0.0000031871 New energy: -10089.7042437177 LBFGS step = 0.000003187 Function value and RMS = -10089.7042437177 0.0000026384 after 10026 LBFGS steps Proposed step size: 0.0000003130 New energy: -10089.7042437354 LBFGS step = 0.000000313 Function value and RMS = -10089.7042437354 0.0000011772 after 10027 LBFGS steps Proposed step size: 0.0000007601 New energy: -10089.7042437550 LBFGS step = 0.000000760 Function value and RMS = -10089.7042437550 0.0000010260 after 10028 LBFGS steps Proposed step size: 0.0000013695 New energy: -10089.7042437904 LBFGS step = 0.000001370 Function value and RMS = -10089.7042437904 0.0000012183 after 10029 LBFGS steps Proposed step size: 0.0000039350 New energy: -10089.7042436479 LBFGS step = 0.000003935 Function value and RMS = -10089.7042436479 0.0000030615 after 10030 LBFGS steps Proposed step size: 0.0000019138 New energy: -10089.7042436628 LBFGS step = 0.000001914 Function value and RMS = -10089.7042436628 0.0000012557 after 10031 LBFGS steps Proposed step size: 0.0000011254 New energy: -10089.7042436749 LBFGS step = 0.000001125 Function value and RMS = -10089.7042436749 0.0000010565 after 10032 LBFGS steps Proposed step size: 0.0000020284 New energy: -10089.7042436646 LBFGS step = 0.000002028 Function value and RMS = -10089.7042436646 0.0000013148 after 10033 LBFGS steps Proposed step size: 0.0000023589 New energy: -10089.7042437000 LBFGS step = 0.000002359 Function value and RMS = -10089.7042437000 0.0000017310 after 10034 LBFGS steps Proposed step size: 0.0000033105 New energy: -10089.7042437447 LBFGS step = 0.000003311 Function value and RMS = -10089.7042437447 0.0000012381 after 10035 LBFGS steps Proposed step size: 0.0000016505 New energy: -10089.7042437205 LBFGS step = 0.000001650 Function value and RMS = -10089.7042437205 0.0000012391 after 10036 LBFGS steps Proposed step size: 0.0000019489 New energy: -10089.7042436861 LBFGS step = 0.000001949 Function value and RMS = -10089.7042436861 0.0000015622 after 10037 LBFGS steps Proposed step size: 0.0000011622 New energy: -10089.7042437689 LBFGS step = 0.000001162 Function value and RMS = -10089.7042437689 0.0000012843 after 10038 LBFGS steps Proposed step size: 0.0000018133 New energy: -10089.7042436954 LBFGS step = 0.000001813 Function value and RMS = -10089.7042436954 0.0000011370 after 10039 LBFGS steps Proposed step size: 0.0000024434 New energy: -10089.7042437922 LBFGS step = 0.000002443 Function value and RMS = -10089.7042437922 0.0000013959 after 10040 LBFGS steps Proposed step size: 0.0000023224 New energy: -10089.7042436842 LBFGS step = 0.000002322 Function value and RMS = -10089.7042436842 0.0000012897 after 10041 LBFGS steps Proposed step size: 0.0000014146 New energy: -10089.7042436926 LBFGS step = 0.000001415 Function value and RMS = -10089.7042436926 0.0000011392 after 10042 LBFGS steps Proposed step size: 0.0000018814 New energy: -10089.7042436646 LBFGS step = 0.000001881 Function value and RMS = -10089.7042436646 0.0000013370 after 10043 LBFGS steps Proposed step size: 0.0000007908 New energy: -10089.7042437503 LBFGS step = 0.000000791 Function value and RMS = -10089.7042437503 0.0000012066 after 10044 LBFGS steps Proposed step size: 0.0000014444 New energy: -10089.7042437382 LBFGS step = 0.000001444 Function value and RMS = -10089.7042437382 0.0000012766 after 10045 LBFGS steps Proposed step size: 0.0000019008 New energy: -10089.7042437121 LBFGS step = 0.000001901 Function value and RMS = -10089.7042437121 0.0000013478 after 10046 LBFGS steps Proposed step size: 0.0000016708 New energy: -10089.7042437885 LBFGS step = 0.000001671 Function value and RMS = -10089.7042437885 0.0000011088 after 10047 LBFGS steps Proposed step size: 0.0000022844 New energy: -10089.7042437354 LBFGS step = 0.000002284 Function value and RMS = -10089.7042437354 0.0000011453 after 10048 LBFGS steps Proposed step size: 0.0000019639 New energy: -10089.7042437764 LBFGS step = 0.000001964 Function value and RMS = -10089.7042437764 0.0000013727 after 10049 LBFGS steps Proposed step size: 0.0000018749 New energy: -10089.7042436963 LBFGS step = 0.000001875 Function value and RMS = -10089.7042436963 0.0000012376 after 10050 LBFGS steps Proposed step size: 0.0000009151 New energy: -10089.7042437000 LBFGS step = 0.000000915 Function value and RMS = -10089.7042437000 0.0000011327 after 10051 LBFGS steps Proposed step size: 0.0000009442 New energy: -10089.7042436665 LBFGS step = 0.000000944 Function value and RMS = -10089.7042436665 0.0000012535 after 10052 LBFGS steps Proposed step size: 0.0000021291 New energy: -10089.7042437019 LBFGS step = 0.000002129 Function value and RMS = -10089.7042437019 0.0000014840 after 10053 LBFGS steps Proposed step size: 0.0000030054 New energy: -10089.7042437186 LBFGS step = 0.000003005 Function value and RMS = -10089.7042437186 0.0000012915 after 10054 LBFGS steps Proposed step size: 0.0000018317 New energy: -10089.7042436609 LBFGS step = 0.000001832 Function value and RMS = -10089.7042436609 0.0000009983 after 10055 LBFGS steps Diagonal inverse Hessian elements = 0.0006278076 Reason for termination: Convergence achieved