13 Scanning combination 1/37: [359.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4379811130 I 1.5649934604 -0.1374721370 0.0000661814 C -0.5281018190 -0.2138914934 -0.0000188074 C -1.1760724659 -1.4422736940 -0.0000665153 H -0.5956854876 -2.3555670121 0.0000566954 C -2.5604627214 -1.4954227884 -0.0000972797 H -3.0633347153 -2.4534286917 -0.0000319819 C -3.2910263989 -0.3127165795 0.0000811368 H -4.3734096733 -0.3434517825 0.0000520361 C -2.6473919363 0.9108822221 0.0001100106 H -3.1999027300 1.8414247158 0.0000701269 C -1.2560738844 0.9752070005 -0.0000024523 O -0.6885861071 2.2045600364 -0.0000456604 H 0.2754319955 2.1221787688 0.0001705099 13 Scanning combination 2/37: [369.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4376493050 I 1.5644252564 -0.1376143538 -0.0000095380 C -0.5282173750 -0.2138119410 -0.0000188032 C -1.1761144118 -1.4421789465 -0.0001377776 H -0.5956833493 -2.3553406639 0.0000592509 C -2.5604024891 -1.4952920680 -0.0001018062 H -3.0632041361 -2.4532636771 -0.0000394746 C -3.2909372548 -0.3127176640 0.0002642782 H -4.3732045040 -0.3434647376 0.0000390453 C -2.6472921818 0.9108444602 0.0003470267 H -3.1998507649 1.8413083625 -0.0000018822 C -1.2561925872 0.9749498537 -0.0000024433 O -0.6885259712 2.2046903092 -0.0000456650 H 0.2628015154 2.1278115722 -0.1578083859 13 Scanning combination 3/37: [379.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4367482820 I 1.5638300028 -0.1376889691 -0.0001555481 C -0.5282141292 -0.2136742343 -0.0000188053 C -1.1761211167 -1.4420999275 -0.0002611981 H -0.5956685458 -2.3551317440 0.0000588962 C -2.5603640170 -1.4950970631 -0.0001043706 H -3.0630910934 -2.4531161134 -0.0000530924 C -3.2909485782 -0.3127944653 0.0006017022 H -4.3730346515 -0.3434874682 0.0000179227 C -2.6471437442 0.9107570459 0.0007796849 H -3.1997904645 1.8412056079 -0.0001312609 C -1.2565359828 0.9742059532 -0.0000024172 O -0.6882568667 2.2052732723 -0.0000456855 H 0.2253567022 2.1449126857 -0.3109359868 13 Scanning combination 4/37: [389.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4353936090 I 1.5631843608 -0.1376876227 -0.0003545945 C -0.5280463963 -0.2135158845 -0.0000188152 C -1.1760764166 -1.4420254207 -0.0004098005 H -0.5956396566 -2.3549417665 0.0000542173 C -2.5603412557 -1.4948309860 -0.0001021405 H -3.0629905447 -2.4529733134 -0.0000721742 C -3.2910916260 -0.3129517752 0.0010503243 H -4.3729187916 -0.3435294926 -0.0000038997 C -2.6469911008 0.9105620556 0.0013499983 H -3.1996996787 1.8411010722 -0.0002940314 C -1.2570867165 0.9730128947 -0.0000023752 O -0.6877773224 2.2063121128 -0.0000457220 H 0.1642874855 2.1729809018 -0.4545083132 13 Scanning combination 5/37: [399.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4337165240 I 1.5618979331 -0.1375574023 -0.0008105130 C -0.5274224769 -0.2134599739 -0.0000188444 C -1.1758793426 -1.4418245026 -0.0006784904 H -0.5955492417 -2.3546324463 0.0000290083 C -2.5602754589 -1.4943260259 -0.0000713608 H -3.0627841084 -2.4526530741 -0.0001218124 C -3.2915932470 -0.3133249660 0.0020432888 H -4.3729177524 -0.3436823269 -0.0000211400 C -2.6470018326 0.9098917719 0.0025875212 H -3.1993823341 1.8408149947 -0.0006127395 C -1.2579827562 0.9710717971 -0.0000023070 O -0.6868797957 2.2082564317 -0.0000457903 H 0.0815521939 2.2112621309 -0.5841304802 13 Scanning combination 6/37: [409.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4319914690 I 1.5612815015 -0.1374582988 -0.0010445664 C -0.5269976955 -0.2132746509 -0.0000188664 C -1.1757644508 -1.4417784807 -0.0007656807 H -0.5954953496 -2.3545007771 0.0000095287 C -2.5602328533 -1.4940233907 -0.0000431961 H -3.0626859816 -2.4524999198 -0.0001496555 C -3.2919827226 -0.3136157613 0.0025261491 H -4.3730122554 -0.3437956878 -0.0000111537 C -2.6469428663 0.9094561490 0.0031839032 H -3.1992008163 1.8406547577 -0.0007376619 C -1.2585815591 0.9697746059 -0.0000022614 O -0.6862852821 2.2095443309 -0.0000458356 H -0.0202068151 2.2583830754 -0.6960282901 13 Scanning combination 7/37: [419.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4303090890 I 1.5601449479 -0.1372194117 -0.0014907499 C -0.5259749928 -0.2130882457 -0.0000189156 C -1.1754567431 -1.4415495579 -0.0007966861 H -0.5953638112 -2.3542992967 -0.0000383929 C -2.5601045022 -1.4935335971 0.0000415578 H -3.0624605664 -2.4521592158 -0.0002069457 C -3.2928949487 -0.3141992844 0.0033637645 H -4.3734498174 -0.3441117115 0.0000513755 C -2.6471763697 0.9083112915 0.0042237870 H -3.1987280164 1.8402009576 -0.0008690161 C -1.2594333039 0.9679294647 -0.0000021966 O -0.6852614727 2.2117622170 -0.0000459135 H -0.1378476016 2.3132436280 -0.7867904923 13 Scanning combination 8/37: [429.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4288775090 I 1.5592609422 -0.1369713155 -0.0018951409 C -0.5249922290 -0.2127229861 -0.0000189655 C -1.1751714208 -1.4412853406 -0.0006449604 H -0.5952298606 -2.3541209970 -0.0000924036 C -2.5599207558 -1.4931725665 0.0001646527 H -3.0622071634 -2.4518450044 -0.0002615503 C -3.2938568570 -0.3148253523 0.0039655287 H -4.3741093032 -0.3445206912 0.0001632299 C -2.6474627551 0.9070960387 0.0049909133 H -3.1982550202 1.8396420303 -0.0008285218 C -1.2600068185 0.9666870557 -0.0000021529 O -0.6844451524 2.2135306177 -0.0000459757 H -0.2678979299 2.3739359291 -0.8537735286 13 Scanning combination 9/37: [439.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4278095090 I 1.5588974298 -0.1368532950 -0.0020735043 C -0.5244423047 -0.2123357153 -0.0000189960 C -1.1750682764 -1.4411400340 -0.0004672695 H -0.5951617263 -2.3540226412 -0.0001205165 C -2.5598071192 -1.4930167502 0.0002391899 H -3.0620762097 -2.4517122929 -0.0002847961 C -3.2943784393 -0.3151338588 0.0041240855 H -4.3744880859 -0.3447579453 0.0002366858 C -2.6475983589 0.9063656455 0.0052282320 H -3.1980653010 1.8393441263 -0.0007177095 C -1.2602997555 0.9660524642 -0.0000021306 O -0.6840171406 2.2144578229 -0.0000460083 H -0.4066792525 2.4382922769 -0.8947682168 13 Scanning combination 10/37: [449.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4271478640 I 1.5583656631 -0.1366093027 -0.0023859287 C -0.5233270962 -0.2114926013 -0.0000190587 C -1.1748667433 -1.4406116897 0.0000750289 H -0.5950319924 -2.3537684270 -0.0001708218 C -2.5595627418 -1.4928587537 0.0004138266 H -3.0617863106 -2.4514823579 -0.0003206916 C -3.2953983563 -0.3157550104 0.0041499087 H -4.3753529947 -0.3452844504 0.0004029247 C -2.6480709795 0.9048831752 0.0054077172 H -3.1977623063 1.8385988302 -0.0003173840 C -1.2605439834 0.9655233914 -0.0000021120 O -0.6834296146 2.2157305850 -0.0000460530 H -0.5497313709 2.5048219870 -0.9086065803 13 Scanning combination 11/37: [459.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4269456500 I 1.5582006139 -0.1364810020 -0.0025198201 C -0.5227480172 -0.2109139086 -0.0000190932 C -1.1748278555 -1.4402693562 0.0004239297 H -0.5949717041 -2.3535935772 -0.0001922778 C -2.5594337775 -1.4928576935 0.0005135060 H -3.0616313810 -2.4513980210 -0.0003335060 C -3.2958613101 -0.3160181319 0.0040249700 H -4.3758034735 -0.3455641487 0.0004890719 C -2.6483157494 0.9040779841 0.0053531370 H -3.1977153709 1.8382056878 -0.0000378637 C -1.2605304437 0.9655527226 -0.0000021130 O -0.6832740593 2.2160675655 -0.0000460649 H -0.6929182350 2.5710519250 -0.8947890620 13 Scanning combination 12/37: [469.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4271707010 I 1.5580884627 -0.1361888673 -0.0027487699 C -0.5216634707 -0.2095692506 -0.0000191616 C -1.1747607217 -1.4393273891 0.0012153351 H -0.5948806627 -2.3530792561 -0.0002202358 C -2.5592005964 -1.4929575872 0.0007343096 H -3.0613071904 -2.4513172286 -0.0003491994 C -3.2966939539 -0.3165935539 0.0035634588 H -4.3766976832 -0.3461325744 0.0006487334 C -2.6487749774 0.9026262115 0.0050006588 H -3.1978379091 1.8372791892 0.0006435182 C -1.2602789078 0.9660976267 -0.0000021322 O -0.6832477802 2.2161244942 -0.0000460669 H -0.8317448033 2.6351423980 -0.8536508717 13 Scanning combination 13/37: [479.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4277531910 I 1.5582141301 -0.1358389387 -0.0029414883 C -0.5207194124 -0.2081664020 -0.0000192244 C -1.1746993880 -1.4381745331 0.0019910317 H -0.5948215387 -2.3523473640 -0.0002189463 C -2.5590033100 -1.4931406821 0.0009673036 H -3.0609572937 -2.4513524828 -0.0003531468 C -3.2973412087 -0.3171313311 0.0029907066 H -4.3775207587 -0.3466943550 0.0007735408 C -2.6491004566 0.9013536248 0.0044705542 H -3.1982474720 1.8362634787 0.0013844672 C -1.2598489451 0.9670290581 -0.0000021649 O -0.6835026227 2.2155724270 -0.0000460475 H -0.9620152421 2.6950040799 -0.7865271857 13 Scanning combination 14/37: [489.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4286011840 I 1.5587101451 -0.1352030046 -0.0031822629 C -0.5195389853 -0.2061417520 -0.0000193068 C -1.1745639730 -1.4362589293 0.0029816608 H -0.5947620478 -2.3508807626 -0.0001566841 C -2.5587526039 -1.4934202554 0.0013082387 H -3.0603737327 -2.4515939913 -0.0003359098 C -3.2980518979 -0.3179067205 0.0021195321 H -4.3785379122 -0.3474953841 0.0008835223 C -2.6493437514 0.8998212299 0.0035417222 H -3.1992906654 1.8345993264 0.0024775747 C -1.2592159089 0.9684004093 -0.0000022131 O -0.6840634692 2.2143574610 -0.0000460048 H -1.0797662400 2.7485669844 -0.6953993802 13 Scanning combination 15/37: [499.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4295888250 I 1.5596389786 -0.1341918219 -0.0034403747 C -0.5182219860 -0.2038986041 -0.0000193985 C -1.1743392247 -1.4337651587 0.0038765773 H -0.5946129820 -2.3485602086 0.0000249827 C -2.5584406392 -1.4937311114 0.0016883770 H -3.0594483532 -2.4521051625 -0.0002679974 C -3.2986592039 -0.3188237920 0.0011479701 H -4.3794891822 -0.3484732314 0.0009043087 C -2.6494852207 0.8982232123 0.0023685895 H -3.2011630830 1.8323030133 0.0037351321 C -1.2585329638 0.9698798784 -0.0000022651 O -0.6848173252 2.2127243770 -0.0000459474 H -1.1815517953 2.7941543036 -0.5832634858 13 Scanning combination 16/37: [509.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4305746700 I 1.5606500011 -0.1330493370 -0.0036325947 C -0.5170451898 -0.2020564976 -0.0000194781 C -1.1741012545 -1.4314808589 0.0042790807 H -0.5942911298 -2.3461623902 0.0002809008 C -2.5581389543 -1.4940143706 0.0019503383 H -3.0583746859 -2.4526993763 -0.0001563144 C -3.2990096201 -0.3196428618 0.0004780788 H -4.3800811144 -0.3493504832 0.0008256287 C -2.6495387029 0.8968925539 0.0014457274 H -3.2033708513 1.8300494821 0.0046683039 C -1.2579073182 0.9712352190 -0.0000023127 O -0.6855647518 2.2111052211 -0.0000458905 H -1.2643568137 2.8307697991 -0.4536613042 13 Scanning combination 17/37: [519.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4314152350 I 1.5613998027 -0.1321309107 -0.0037265175 C -0.5162137393 -0.2008526193 -0.0000195329 C -1.1738996268 -1.4298872109 0.0042164467 H -0.5939295312 -2.3444124499 0.0005004602 C -2.5579116154 -1.4942300296 0.0020534566 H -3.0575044541 -2.4531669275 -0.0000505996 C -3.2991488429 -0.3202147969 0.0002255122 H -4.3803545798 -0.3499469604 0.0007346171 C -2.6495251949 0.8959846683 0.0010057560 H -3.2051807512 1.8284102482 0.0050852686 C -1.2574048270 0.9723237695 -0.0000023510 O -0.6861580029 2.2098200569 -0.0000458453 H -1.3255153797 2.8577010649 -0.3104102610 13 Scanning combination 18/37: [529.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4319872930 I 1.5621285625 -0.1311782984 -0.0037708604 C -0.5154721643 -0.1997752717 -0.0000195819 C -1.1736396192 -1.4284442463 0.0038081411 H -0.5934800694 -2.3427189080 0.0007283722 C -2.5576338821 -1.4944206536 0.0020568403 H -3.0565914595 -2.4536543050 0.0000693132 C -3.2992159770 -0.3207737516 0.0002275564 H -4.3805201989 -0.3505026394 0.0006487194 C -2.6495044332 0.8952102144 0.0008610385 H -3.2070183823 1.8267848023 0.0051983094 C -1.2570449260 0.9731034258 -0.0000023784 O -0.6866153413 2.2088293213 -0.0000458105 H -1.3632394463 2.8737927921 -0.1577499947 13 Scanning combination 19/37: [539.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4321836670 I 1.5623563101 -0.1308614174 -0.0037693999 C -0.5152448907 -0.1994772794 -0.0000195965 C -1.1735394403 -1.4280142072 0.0035468039 H -0.5933102410 -2.3421865719 0.0008085499 C -2.5575259627 -1.4944799962 0.0020276533 H -3.0562789256 -2.4538140618 0.0001123085 C -3.2992274843 -0.3209460357 0.0003167864 H -4.3805573769 -0.3506816456 0.0006270689 C -2.6495198734 0.8949699859 0.0009190907 H -3.2076067076 1.8262625126 0.0051318864 C -1.2569486624 0.9733119623 -0.0000023857 O -0.6867332025 2.2085739977 -0.0000458015 H -1.3759816496 2.8792651402 -0.0002819687 13 Scanning combination 20/37: [549.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4319899580 I 1.5625788199 -0.1305535513 -0.0037518910 C -0.5150646260 -0.1991764561 -0.0000196089 C -1.1734281428 -1.4276651144 0.0031560377 H -0.5931339484 -2.3416719036 0.0008948416 C -2.5573898615 -1.4945114440 0.0019730113 H -3.0559608879 -2.4539783955 0.0001578557 C -3.2992458129 -0.3211410266 0.0004923706 H -4.3805885487 -0.3508609386 0.0006130449 C -2.6495414827 0.8948173021 0.0010735527 H -3.2081366639 1.8257375139 0.0049677972 C -1.2569911360 0.9732199515 -0.0000023825 O -0.6867265791 2.2085883459 -0.0000458020 H -1.3636773760 2.8732094844 0.1572060914 13 Scanning combination 21/37: [559.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4314318820 I 1.5627864932 -0.1302614852 -0.0037176748 C -0.5149578091 -0.1989340560 -0.0000196172 C -1.1732899558 -1.4274369047 0.0026623749 H -0.5929501677 -2.3411928161 0.0009802217 C -2.5572081212 -1.4945072589 0.0018989055 H -3.0556328891 -2.4541441861 0.0002040127 C -3.2992775115 -0.3213429464 0.0007385523 H -4.3806188587 -0.3510467349 0.0006068755 C -2.6496104862 0.8947618716 0.0012941838 H -3.2085582864 1.8252224249 0.0047238243 C -1.2572190257 0.9727262722 -0.0000023651 O -0.6865368574 2.2089993415 -0.0000458164 H -1.3266968770 2.8558484756 0.3099251342 13 Scanning combination 22/37: [569.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4305981540 I 1.5629663970 -0.1299894323 -0.0036659321 C -0.5149359286 -0.1988175031 -0.0000196199 C -1.1731135860 -1.4273571688 0.0021030774 H -0.5927547570 -2.3407725406 0.0010562341 C -2.5569786192 -1.4944622367 0.0018153747 H -3.0552904753 -2.4543045620 0.0002483247 C -3.2993337027 -0.3215456511 0.0010298192 H -4.3806528646 -0.3512456236 0.0006073486 C -2.6497363385 0.8947901476 0.0015329470 H -3.2088461310 1.8247413145 0.0044263460 C -1.2576122040 0.9718745271 -0.0000023352 O -0.6861668303 2.2098009339 -0.0000458446 H -1.2661771177 2.8277625154 0.4532538800 13 Scanning combination 23/37: [579.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4296170200 I 1.5631066628 -0.1297391722 -0.0035958954 C -0.5150032802 -0.1988833853 -0.0000196159 C -1.1728908584 -1.4274352630 0.0015226803 H -0.5925423356 -2.3404351116 0.0011148630 C -2.5567142935 -1.4943750962 0.0017325086 H -3.0549308541 -2.4544517344 0.0002885973 C -3.2994192332 -0.3217511126 0.0013320718 H -4.3806958785 -0.3514630389 0.0006132923 C -2.6498994275 0.8948838632 0.0017374823 H -3.2089947166 1.8243197478 0.0041047905 C -1.2581145989 0.9707861853 -0.0000022970 O -0.6856576427 2.2109039910 -0.0000458834 H -1.1839643917 2.7898462898 0.5828842687 13 Scanning combination 24/37: [589.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4286241680 I 1.5632534316 -0.1292765723 -0.0034164337 C -0.5151837290 -0.1994973374 -0.0000195990 C -1.1724182045 -1.4278308993 0.0004620841 H -0.5920284976 -2.3400601921 0.0011689930 C -2.5562183971 -1.4942292769 0.0015771371 H -3.0541601645 -2.4546680088 0.0003564231 C -3.2995924058 -0.3220927281 0.0018578667 H -4.3808183476 -0.3519564993 0.0006450281 C -2.6502700452 0.8949511305 0.0019790105 H -3.2090705236 1.8237392160 0.0034754005 C -1.2588256032 0.9692459314 -0.0000022428 O -0.6847797666 2.2128057405 -0.0000459502 H -1.0826424925 2.7435488852 0.6951893031 13 Scanning combination 25/37: [599.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4277727420 I 1.5632858850 -0.1290696133 -0.0033078583 C -0.5153847314 -0.1998946020 -0.0000195842 C -1.1721487357 -1.4281685312 0.0000242561 H -0.5917512099 -2.3399974071 0.0011639234 C -2.5559932401 -1.4941177299 0.0015101339 H -3.0537730945 -2.4547658919 0.0003838721 C -3.2996921432 -0.3223333213 0.0020371232 H -4.3808837621 -0.3522216292 0.0006707911 C -2.6503298311 0.8951221741 0.0019875521 H -3.2089934983 1.8235346327 0.0031982981 C -1.2592198565 0.9683918574 -0.0000022128 O -0.6843057035 2.2138327069 -0.0000459863 H -0.9649854119 2.6896318966 0.7862809946 13 Scanning combination 26/37: [609.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4271658470 I 1.5632437822 -0.1286829658 -0.0030501738 C -0.5158552726 -0.2010452519 -0.0000195465 C -1.1716148342 -1.4289762528 -0.0006240410 H -0.5911324856 -2.3401511600 0.0010997045 C -2.5556140743 -1.4939777739 0.0013935483 H -3.0529898303 -2.4549142935 0.0004314018 C -3.2997757611 -0.3226741738 0.0021622419 H -4.3810209957 -0.3527920351 0.0007388444 C -2.6504131477 0.8953974438 0.0017646992 H -3.2086669420 1.8233649155 0.0027500529 C -1.2597163262 0.9673163514 -0.0000021750 O -0.6835589885 2.2154503213 -0.0000460432 H -0.8345961088 2.6304842320 0.8539635453 13 Scanning combination 27/37: [619.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4269104910 I 1.5632005335 -0.1285015766 -0.0029021915 C -0.5161930943 -0.2016998467 -0.0000195219 C -1.1713365420 -1.4294375568 -0.0008123986 H -0.5908157059 -2.3403286651 0.0010461534 C -2.5554669421 -1.4939164225 0.0013422706 H -3.0526152937 -2.4549889820 0.0004536498 C -3.2997682957 -0.3228706425 0.0020802510 H -4.3810675962 -0.3530797257 0.0007808388 C -2.6503505027 0.8956804188 0.0015305959 H -3.2084290243 1.8233507304 0.0025971386 C -1.2598929227 0.9669337892 -0.0000021616 O -0.6832737236 2.2160682928 -0.0000460649 H -0.6954932439 2.5668685762 0.8953841872 13 Scanning combination 28/37: [629.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4270726410 I 1.5631509719 -0.1283215854 -0.0027345378 C -0.5166478620 -0.2025138630 -0.0000194897 C -1.1710510852 -1.4299325470 -0.0008737082 H -0.5904949031 -2.3405750277 0.0009816920 C -2.5553498118 -1.4938938002 0.0012948757 H -3.0522504248 -2.4550624227 0.0004776009 C -3.2996648326 -0.3230189678 0.0018487538 H -4.3810909454 -0.3533636435 0.0008287143 C -2.6502381346 0.8960732355 0.0011756001 H -3.2081383298 1.8234050619 0.0025212546 C -1.2599588996 0.9667908628 -0.0000021565 O -0.6831067118 2.2164300916 -0.0000460776 H -0.5518876366 2.5012317435 0.9096302603 13 Scanning combination 29/37: [639.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4277095100 I 1.5630248840 -0.1279779944 -0.0023569562 C -0.5175933129 -0.2039864372 -0.0000194258 C -1.1706858677 -1.4310048310 -0.0007687931 H -0.5898359499 -2.3412211000 0.0008498473 C -2.5551638885 -1.4939960152 0.0011893714 H -3.0515820253 -2.4552272961 0.0005346814 C -3.2992269120 -0.3230842063 0.0011160487 H -4.3809949079 -0.3538989831 0.0009217824 C -2.6498993960 0.8968306931 0.0002770927 H -3.2075765892 1.8237501279 0.0025111752 C -1.2598417171 0.9670447161 -0.0000021655 O -0.6830904997 2.2164652120 -0.0000460788 H -0.4079123215 2.4359973440 0.8963711144 13 Scanning combination 30/37: [649.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4287418840 I 1.5629831878 -0.1278168013 -0.0021494348 C -0.5181411662 -0.2047282263 -0.0000193904 C -1.1705604802 -1.4314946716 -0.0006241724 H -0.5895161843 -2.3415872073 0.0007898980 C -2.5550973804 -1.4941409775 0.0011272676 H -3.0512876097 -2.4553222069 0.0005682955 C -3.2988803779 -0.3230346760 0.0006476448 H -4.3808716853 -0.3541328686 0.0009631032 C -2.6497600252 0.8973109420 -0.0002358925 H -3.2072998923 1.8239758059 0.0025675676 C -1.2595838735 0.9676032848 -0.0000021851 O -0.6833113278 2.2159868306 -0.0000460620 H -0.2684914869 2.3721858493 0.8555208784 13 Scanning combination 31/37: [659.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4301261150 I 1.5629956153 -0.1276738760 -0.0019260798 C -0.5188231440 -0.2054721779 -0.0000193488 C -1.1704966460 -1.4319810108 -0.0004127550 H -0.5892113924 -2.3419637906 0.0007390603 C -2.5550377798 -1.4943700131 0.0010551304 H -3.0510217263 -2.4554358011 0.0006062297 C -3.2983919150 -0.3228909581 0.0001135508 H -4.3806784307 -0.3543319364 0.0009998140 C -2.6496081945 0.8979103918 -0.0007895504 H -3.2070544145 1.8242584870 0.0026720088 C -1.2591414649 0.9685616777 -0.0000022188 O -0.6837554967 2.2150246240 -0.0000460282 H -0.1376434817 2.3122570706 0.7886218159 13 Scanning combination 32/37: [669.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4317893860 I 1.5630740784 -0.1274790464 -0.0014593678 C -0.5202523310 -0.2064694307 -0.0000192697 C -1.1705517441 -1.4330081127 0.0000494665 H -0.5886472182 -2.3427038601 0.0006738433 C -2.5549325117 -1.4948601299 0.0008837547 H -3.0506068400 -2.4557502488 0.0006887290 C -3.2972529594 -0.3224316790 -0.0009577851 H -4.3800311747 -0.3546273232 0.0010405125 C -2.6491367586 0.8991267631 -0.0018614781 H -3.2067307599 1.8250103281 0.0029134704 C -1.2583749111 0.9702222691 -0.0000022771 O -0.6846854659 2.2130100248 -0.0000459574 H -0.0193493349 2.2582758185 0.6976025240 13 Scanning combination 33/37: [679.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4335177090 I 1.5631651717 -0.1274150662 -0.0010054409 C -0.5215754746 -0.2072159837 -0.0000191989 C -1.1706878350 -1.4339160793 0.0004593641 H -0.5881492681 -2.3434013137 0.0006562175 C -2.5548407980 -1.4953784042 0.0006873725 H -3.0503290028 -2.4561170906 0.0007716152 C -3.2960391555 -0.3218370817 -0.0018891966 H -4.3791414059 -0.3547936858 0.0010291823 C -2.6487933320 0.9002647491 -0.0027612471 H -3.2065320394 1.8258512180 0.0031189380 C -1.2576477265 0.9717975746 -0.0000023325 O -0.6856171154 2.2109917855 -0.0000458865 H 0.0825968553 2.2115250675 0.5853132802 13 Scanning combination 34/37: [689.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4351485930 I 1.5632908467 -0.1275121202 -0.0006054743 C -0.5228016643 -0.2078037130 -0.0000191347 C -1.1708578313 -1.4347256229 0.0007664627 H -0.5877253265 -2.3440317617 0.0006791475 C -2.5547491106 -1.4959005049 0.0004774485 H -3.0501625026 -2.4565016182 0.0008468413 C -3.2947990688 -0.3211961022 -0.0025825555 H -4.3780999731 -0.3548431832 0.0009675138 C -2.6485426961 0.9013574072 -0.0033906680 H -3.2064371088 1.8267268796 0.0032410650 C -1.2569338007 0.9733441572 -0.0000023869 O -0.6865339956 2.2090055410 -0.0000458167 H 0.1652212719 2.1734436597 0.4552969884 13 Scanning combination 35/37: [699.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4364641420 I 1.5633917590 -0.1276418925 -0.0004554161 C -0.5234000912 -0.2081415257 -0.0000191027 C -1.1709451099 -1.4350702033 0.0008564019 H -0.5875406139 -2.3443242254 0.0007028887 C -2.5546961180 -1.4961980211 0.0003704590 H -3.0501095125 -2.4566853196 0.0008780129 C -3.2941496238 -0.3208253448 -0.0027761737 H -4.3775526631 -0.3548281119 0.0009169577 C -2.6485180106 0.9018719776 -0.0035295538 H -3.2064165631 1.8271598681 0.0032446505 C -1.2564502456 0.9743916864 -0.0000024237 O -0.6870770894 2.2078290329 -0.0000457753 H 0.2261829882 2.1452691205 0.3115248834 13 Scanning combination 36/37: [709.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4373923330 I 1.5636130780 -0.1282222429 -0.0001956480 C -0.5248545204 -0.2085862140 -0.0000190302 C -1.1711942815 -1.4361067543 0.0009026264 H -0.5870670737 -2.3450945927 0.0007929130 C -2.5545735300 -1.4968223596 0.0000788941 H -3.0500841705 -2.4572423598 0.0009389664 C -3.2924289230 -0.3199694780 -0.0028497659 H -4.3758057437 -0.3546611400 0.0007200051 C -2.6481221380 0.9033401449 -0.0033640213 H -3.2064813522 1.8284758387 0.0030616722 C -1.2558470863 0.9756983148 -0.0000024696 O -0.6879617844 2.2059125114 -0.0000457079 H 0.2632997097 2.1277201336 0.1582430445 13 Scanning combination 37/37: [719.9837] Reference = QM mode=1 Geometry = MLIP scan Energy = -604.4376979780 I 1.5636264786 -0.1284302237 -0.0001860637 C -0.5251737667 -0.2087597591 -0.0000190132 C -1.1712319118 -1.4363877321 0.0008390605 H -0.5869299258 -2.3453234376 0.0008240860 C -2.5545362213 -1.4969778690 -0.0000039070 H -3.0501021588 -2.4573948500 0.0009473706 C -3.2919506657 -0.3197318006 -0.0026947099 H -4.3752559173 -0.3545832824 0.0006427017 C -2.6480573667 0.9037138536 -0.0030970339 H -3.2064909359 1.8288766609 0.0029327745 C -1.2557330074 0.9759454449 -0.0000024783 O -0.6881327407 2.2055421676 -0.0000456949 H 0.2758251707 2.1217776646 0.0001706471