GrowingString from C7ax to LDsp for 22 atoms ALA Nodes L = 32 threshold eps = 9.00000E-03 dih- ERROR in Yb( 39 ) is corrected 32 1 9.00000E-03 0 66 first point 1 0.00000000 0.00000000 0.00000000 6 0.00000000 0.00000000 1.08373900 1 1.01538500 0.00000000 1.44634000 6 -0.70248100 -1.23583700 1.61087200 1 -0.50655800 0.89430900 1.42930300 8 -0.13736000 -2.04640100 2.33954900 7 -1.98914800 -1.35662800 1.22117500 6 -2.87409000 -2.50163900 1.49630300 1 -2.38869400 -0.61594700 0.68621500 6 -2.23963300 -3.84634800 1.09418900 1 -3.76462100 -2.34397000 0.90917300 6 -3.37958300 -2.55475700 2.94291700 8 -4.58155300 -2.58567600 3.16845300 7 -2.42870300 -2.61300900 3.88846300 6 -2.77074500 -2.70206800 5.30556200 1 -1.46656800 -2.57702100 3.61246200 1 -3.84575200 -2.72531600 5.38614200 1 -2.38921800 -1.84529600 5.84898500 1 -2.35933600 -3.60413900 5.74282100 1 -2.00563400 -3.83593800 0.03641100 1 -2.94379300 -4.64661000 1.28644600 1 -1.33316500 -4.02140600 1.64985600 32 1 9.00000E-03 0 66 Distance of Predictor Point 0.33903414158054 32 1 9.00000E-03 1 0 Start ENDE SCF Done: E(RB+HF-LYP) = -495.700079507 A.U. after 15 cycles Projector direction Rs h -0.06081669 0.03948941 -0.00467010 c -0.01839286 0.02282956 0.00492328 h 0.00206726 -0.01033648 -0.02357132 c -0.03257813 0.03009070 0.00529559 h 0.00495982 0.03272094 0.04586273 o -0.04584703 0.05236631 0.07622612 n -0.03387907 0.01367566 -0.07913429 c -0.03878742 0.00595515 -0.09918794 h -0.02751631 -0.00113796 -0.12366363 c 0.15518572 -0.12466448 -0.08592026 h -0.11248006 0.27701778 -0.30216454 c -0.12853687 0.08962909 -0.04538034 o -0.15174568 0.16969896 -0.07671556 n -0.16203383 0.10609865 0.00669692 c -0.23131974 0.10601806 0.00741261 h -0.13760846 0.08600989 0.04650288 h -0.25648430 0.14663658 -0.04010159 h -0.21623800 0.09401622 0.01684177 h -0.27655926 0.08036302 0.03934964 h 0.22657334 -0.21295724 -0.21119597 h 0.14360301 -0.12265802 -0.10748599 h 0.24232863 -0.13355397 0.07124937 old c. o. m.: ( -1.95869318181818 -2.12562259090909 2.37206254545455 ) 32 1 8.999999999999999E-03 1 0 predictor step to LA+1 = 2 being node = 1 energy before predictor -495.700079507 Predictor: go with LA one step further 32 2 8.999999999999999E-03 1 0 Distance of Predictor Point 0.33903414158054 guess point of predictor 1 2.061893548387097E-02 -1.338825806451613E-02 1.583322580645161E-03 6 6.235806451612903E-03 -7.739999999999999E-03 1.08206983870968 1 1.01468412903226 3.504419354838710E-03 1.45433148387097 6 -0.69143590322581 -1.24603877419355 1.60907661290323 1 -0.5082395483871 0.883215483870968 1.41375396774194 8 -0.12181629032258 -2.06415496774194 2.31370574193548 7 -1.97766183870968 -1.36126451612903 1.24800422580645 6 -2.86093974193548 -2.503658 1.52993109677419 1 -2.37936503225807 -0.61556119354839 0.728141193548387 6 -2.29224625806452 -3.80408248387097 1.12331890322581 1 -3.72648641935484 -2.43788848387097 1.01161709677419 6 -3.33600461290323 -2.58514432258065 2.95830248387097 8 -4.53010603225807 -2.64320974193548 3.19446219354839 7 -2.373768 -2.64898006451613 3.88619251612903 6 -2.69231970967742 -2.73801174193548 5.30304887096774 1 -1.41991403225807 -2.60618129032258 3.59669593548387 1 -3.75879506451613 -2.77503080645161 5.39973780645161 1 -2.31590593548387 -1.87717070967742 5.84327506451613 1 -2.26557296774194 -3.63138480645161 5.72948012903226 1 -2.08245009677419 -3.76373822580645 0.10801364516129 1 -2.99247932258065 -4.60502474193549 1.32288741935484 1 -1.41532267741936 -3.97612664516129 1.62570003225807 Node 2 ITall 1 32 2 8.999999999999999E-03 1 0 L= 32 LA= 2 ITall = 1 + 0 Conjugate Gradient Minimization Routine n = 67 CG+ method = 3 irest = 1 energy= -495.681275317 PES full gradient norm 0.111634522427056 projected grad norm 9.928790471065663E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 9.929D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 10.07172024503188 Line search LOOP, ICALL= 1 lambda = 0.111634511263605 L= 32 LA= 2 ITall = 1 + 1 energy= -495.692250295 PES full gradient norm 4.635410630234343E-02 projected RS 2.960005265298115E-10 projected grad norm 4.634335268501776E-02 C(x) = -5.344276323565600E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 2 ITall = 1 + 1 energy= -495.694550296 PES full gradient norm 3.185835873123032E-02 projected grad norm 3.024721786609738E-02 C(x) = 4.187284850451500E-11 step = 1.35052931750561 NormedDistanceLastNode: 0.929909627056072 AbsDistanceLastNode : 0.364588269350283 Line search finished Iter because ProjGradient( 22 ) = 1.064372267189518E-02 1 3 -4.957D+02 3.025D-02 1.4D+00 1.5D-01 step = 16.03731655850447 Line search LOOP, ICALL= 3 lambda = 3.185835561867225E-02 L= 32 LA= 2 ITall = 1 + 3 energy= -495.69895245 PES full gradient norm 2.219973568164588E-02 projected grad norm 1.983804549949299E-02 C(x) = 4.127618212501627E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.905421414474685 AbsDistanceLastNode : 0.374448998179752 Line search finished Iter because ProjGradient( 32 ) = -9.912857906711904E-03 step = 3.69152055428176 Line search LOOP, ICALL= 4 lambda = 2.219973353390585E-02 L= 32 LA= 2 ITall = 1 + 4 energy= -495.700629063 PES full gradient norm 1.917861046382387E-02 projected grad norm 1.495332627445603E-02 C(x) = 3.677046275969709E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.893690204682328 AbsDistanceLastNode : 0.379364280602195 finish = true 3 0 -4.957D+02 1.495D-02 1.8D+00 1.1D-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 4 under succsessful IFLAG= 0 f(x*) = -4.95700629D+02 f(x*) = -4.95700629D+02 0.0324674794 -0.0119276951 -0.0141414699 0.0105625137 -0.0075164590 1.0802802232 1.0294186001 0.0066835495 1.4611738057 -0.6848620198 -1.2386823542 1.6019922795 -0.5110002552 0.8971981001 1.4098680478 -0.0984640950 -2.0862262189 2.3215267304 -1.9900512275 -1.3584182204 1.2464297474 -2.8674426988 -2.4931650970 1.5445413591 -2.4010481459 -0.5954844339 0.7249991679 -2.2919029155 -3.8181932231 1.1211491391 -3.7891982167 -2.3836821933 0.9884065523 -3.3193673446 -2.5877705612 2.9721142530 -4.5438335355 -2.6640820138 3.2113510116 -2.3447227069 -2.6599490192 3.9003137485 -2.6629647182 -2.7515823489 5.3091034210 -1.3739479373 -2.6148768202 3.5887528964 -3.7478945119 -2.7934291625 5.4074820365 -2.2846914869 -1.8788033410 5.8511371612 -2.2263194903 -3.6557284471 5.7408477139 -2.0942331240 -3.7682113379 0.0533133017 -3.0195530467 -4.6046800024 1.3330578969 -1.3666510037 -4.0090671597 1.6513818304 C(x)= 3.677045908265118E-11 new step: finish is T energy= -495.700629063 istatus = 1 at the end of frame of CGFAM L= 32 LA= 2 ITall = 6 + 0 istatus = 1 Projector direction Rs h -0.06081669 0.03948941 -0.00467010 c -0.01839286 0.02282956 0.00492328 h 0.00206726 -0.01033648 -0.02357132 c -0.03257813 0.03009070 0.00529559 h 0.00495982 0.03272094 0.04586273 o -0.04584703 0.05236631 0.07622612 n -0.03387907 0.01367566 -0.07913429 c -0.03878742 0.00595515 -0.09918794 h -0.02751631 -0.00113796 -0.12366363 c 0.15518572 -0.12466448 -0.08592026 h -0.11248006 0.27701778 -0.30216454 c -0.12853687 0.08962909 -0.04538034 o -0.15174568 0.16969896 -0.07671556 n -0.16203383 0.10609865 0.00669692 c -0.23131974 0.10601806 0.00741261 h -0.13760846 0.08600989 0.04650288 h -0.25648430 0.14663658 -0.04010159 h -0.21623800 0.09401622 0.01684177 h -0.27655926 0.08036302 0.03934964 h 0.22657334 -0.21295724 -0.21119597 h 0.14360301 -0.12265802 -0.10748599 h 0.24232863 -0.13355397 0.07124937 old c. o. m.: ( -1.93389544941818 -2.13989065723636 2.38659458425455 ) 32 2 8.999999999999999E-03 6 0 predictor step to LA+1 = 3 being node = 2 energy before predictor -495.700629063 Predictor: go with LA one step further 32 3 8.999999999999999E-03 6 0 Distance of Predictor Point 0.33908161480414 guess point of predictor 1 5.269146341999999E-02 -2.536463859666667E-02 -1.203398757000000E-02 6 1.665409657666667E-02 -1.526391036666667E-02 1.07867071576 1 1.02822658009667 1.008199785000000E-02 1.46893721217667 6 -0.67403605247333 -1.24912934239333 1.60043303685 1 -0.51258978002667 0.885638496763333 1.39444854620667 8 -8.369879183333333E-02 -2.10324447827 2.29542277272 7 -1.97815208658333 -1.36314961305333 1.27331145582 6 -2.85407567550667 -2.49553386043333 1.57768244713 1 -2.39099640770333 -0.59576785277 0.767030095636667 6 -2.34452761831667 -3.77545734899667 1.15035136779667 1 -3.74897324281 -2.47940755352333 1.09162433389 6 -3.27634353311333 -2.61807034249333 2.98703934456667 8 -4.49192898431667 -2.72092001334 3.23679724454667 7 -2.29075588333667 -2.69555445189333 3.89757255688333 6 -2.58551792759333 -2.78707373727 5.30638847363333 1 -1.32882617272333 -2.64374725952667 3.57325159985333 1 -3.66130092817 -2.84253069041667 5.42081970195 1 -2.21241990400333 -1.91062362963333 5.84516515582667 1 -2.13386490729 -3.68216279886333 5.72712792343667 1 -2.1706564532 -3.69586245997 0.126739291643333 1 -3.06733691181 -4.56310623565334 1.36916030033667 1 -1.45043107024333 -3.96268978771 1.62636980272 Node 3 ITall 6 32 3 8.999999999999999E-03 6 0 L= 32 LA= 3 ITall = 6 + 0 energy= -495.677231651 PES full gradient norm 9.877436319126195E-02 projected grad norm 8.289011336374522E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 8.289D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 12.0641649452584 Line search LOOP, ICALL= 1 lambda = 9.877435331382661E-02 L= 32 LA= 3 ITall = 6 + 1 energy= -495.686370724 PES full gradient norm 4.479483179646662E-02 projected RS 2.960005265298115E-10 projected grad norm 4.333602203010312E-02 C(x) = 1.508788797024985E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 3 ITall = 6 + 1 energy= -495.686725115 PES full gradient norm 4.161687265063314E-02 projected grad norm 3.880707295622760E-02 C(x) = 4.439325122784776E-11 step = 1.56179723229367 NormedDistanceLastNode: 0.938870496429831 AbsDistanceLastNode : 0.361159090730339 Line search finished Iter because ProjGradient( 22 ) = 1.248317650376009E-02 1 3 -4.957D+02 3.881D-02 1.6D+00 2.4D-01 step = 7.32889196072158 Line search LOOP, ICALL= 3 lambda = 4.161686856663448E-02 L= 32 LA= 3 ITall = 6 + 3 energy= -495.693499847 PES full gradient norm 2.847091811382495E-02 projected grad norm 2.476420914190322E-02 C(x) = 1.034786297447743E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.894502431936394 AbsDistanceLastNode : 0.379072881970936 Line search finished Iter because ProjGradient( 32 ) = -1.530958039878826E-02 step = 4.17812009386214 Line search LOOP, ICALL= 4 lambda = 2.847091528484218E-02 L= 32 LA= 3 ITall = 6 + 4 energy= -495.696038445 PES full gradient norm 2.648697354309142E-02 projected grad norm 2.056587457326655E-02 C(x) = 1.728760147187702E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.869735728025086 AbsDistanceLastNode : 0.389867409004911 Line search finished Iter because ProjGradient( 32 ) = -1.148121008463338E-02 step = 2.49399096816141 Line search LOOP, ICALL= 5 lambda = 2.648697089741965E-02 L= 32 LA= 3 ITall = 6 + 5 energy= -495.697609636 PES full gradient norm 2.108472697197209E-02 projected grad norm 1.689860231916815E-02 C(x) = 5.839003998191206E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.832576351336097 AbsDistanceLastNode : 0.407267891118923 Line search finished Iter because ProjGradient( 32 ) = -9.413109338415972E-03 step = 2.63711200568915 Line search LOOP, ICALL= 6 lambda = 2.108472496568218E-02 L= 32 LA= 3 ITall = 6 + 6 energy= -495.698819835 PES full gradient norm 1.902183619055081E-02 projected grad norm 1.495289435656211E-02 C(x) = 7.816435422091511E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.804516069775691 AbsDistanceLastNode : 0.421472767969296 finish = true 5 0 -4.957D+02 1.495D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 6 under succsessful IFLAG= 0 f(x*) = -4.95698820D+02 f(x*) = -4.95698820D+02 0.0713527199 -0.0287336654 -0.0188538414 0.0260372802 -0.0157058952 1.0761077024 1.0390989011 0.0162790141 1.4745418219 -0.6660753695 -1.2534890916 1.5978713374 -0.5105213609 0.8893827666 1.3835534600 -0.0603829126 -2.1182901025 2.2865721279 -1.9858128451 -1.3513726091 1.2760604544 -2.8723343578 -2.4761042012 1.5895384773 -2.4042556631 -0.5801090267 0.7823473280 -2.3362938805 -3.8059305500 1.1341455835 -3.8179951525 -2.3473021163 1.0737437027 -3.2664519527 -2.6212515066 3.0240918395 -4.4857627290 -2.7568129442 3.2789005981 -2.2532268094 -2.7110659747 3.9115941719 -2.5331660514 -2.8139278621 5.3266086524 -1.2944944751 -2.6550337434 3.5686054351 -3.6165865156 -2.8766990418 5.4405393416 -2.1628327818 -1.9310358794 5.8595696438 -2.0715329554 -3.7103919510 5.7494666715 -2.1860438504 -3.7406925957 0.0580788509 -3.0848697989 -4.5674021238 1.3698366523 -1.3976886061 -4.0290019693 1.6317059804 C(x)= 7.816434640448047E-11 new step: finish is T energy= -495.698819835 istatus = 1 at the end of frame of CGFAM L= 32 LA= 3 ITall = 13 + 0 istatus = 1 Projector direction Rs h -0.06081669 0.03948941 -0.00467010 c -0.01839286 0.02282956 0.00492328 h 0.00206726 -0.01033648 -0.02357132 c -0.03257813 0.03009070 0.00529559 h 0.00495982 0.03272094 0.04586273 o -0.04584703 0.05236631 0.07622612 n -0.03387907 0.01367566 -0.07913429 c -0.03878742 0.00595515 -0.09918794 h -0.02751631 -0.00113796 -0.12366363 c 0.15518572 -0.12466448 -0.08592026 h -0.11248006 0.27701778 -0.30216454 c -0.12853687 0.08962909 -0.04538034 o -0.15174568 0.16969896 -0.07671556 n -0.16203383 0.10609865 0.00669692 c -0.23131974 0.10601806 0.00741261 h -0.13760846 0.08600989 0.04650288 h -0.25648430 0.14663658 -0.04010159 h -0.21623800 0.09401622 0.01684177 h -0.27655926 0.08036302 0.03934964 h 0.22657334 -0.21295724 -0.21119597 h 0.14360301 -0.12265802 -0.10748599 h 0.24232863 -0.13355397 0.07124937 old c. o. m.: ( -1.90317450757273 -2.15839504860455 2.40339209052727 ) 32 3 8.999999999999999E-03 13 0 predictor step to LA+1 = 4 being node = 3 energy before predictor -495.698819835 Predictor: go with LA one step further 32 4 8.999999999999999E-03 13 0 Distance of Predictor Point 0.339325283984708 guess point of predictor 1 9.093321231724139E-02 -4.205443555862069E-02 -1.651119169655172E-02 6 3.180530502068965E-02 -2.343810571034483E-02 1.07458657473104 1 1.03753197347586 1.946377223448276E-02 1.48211196597241 6 -0.65552390848276 -1.26378574361379 1.59640042921379 1 -0.51218221052414 0.877694050510345 1.36850965103448 8 -4.642160526896551E-02 -2.13478954724138 2.26077336486897 7 -1.97364954009655 -1.35651010533793 1.30284736976552 6 -2.85833772477241 -2.47914295288276 1.62227073670345 1 -2.3937467092 -0.58093240508966 0.823850075310345 6 -2.38920250531035 -3.76214387586207 1.16390663234483 1 -3.77539011275862 -2.44758283642759 1.17757805777931 6 -3.2237692301931 -2.65144159257931 3.03773925882759 8 -4.43407080731035 -2.81241325646897 3.30289499126897 7 -2.20055409183448 -2.74613652729655 3.90836947631724 6 -2.45752449790345 -2.84849324616552 5.32319645748966 1 -1.25055656216552 -2.68351499362759 3.55326435113103 1 -3.53153480816552 -2.92462235070345 5.45319701947586 1 -2.09227109966897 -1.96215229735172 5.85310093194483 1 -1.98122775004138 -3.73585288372414 5.73497657937931 1 -2.26193657969655 -3.66679785102069 0.133872442248276 1 -3.13204908169655 -4.52568022297931 1.40591573325517 1 -1.48328737830345 -3.98033797035862 1.6065099465931 Node 4 ITall 13 32 4 8.999999999999999E-03 13 0 L= 32 LA= 4 ITall = 13 + 0 energy= -495.675005576 PES full gradient norm 9.731525620044229E-02 projected grad norm 8.146340570023113E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 8.146D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 12.27545044748299 Line search LOOP, ICALL= 1 lambda = 9.731524646891763E-02 L= 32 LA= 4 ITall = 13 + 1 energy= -495.683991364 PES full gradient norm 4.506643753134934E-02 projected RS 2.960005265298115E-10 projected grad norm 4.341910343952841E-02 C(x) = -3.621935802493315E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 4 ITall = 13 + 1 energy= -495.684286439 PES full gradient norm 4.230594351983227E-02 projected grad norm 3.941880956022187E-02 C(x) = 6.603044088067389E-11 step = 1.57854834215394 NormedDistanceLastNode: 0.94631196817325 AbsDistanceLastNode : 0.358576553395745 Line search finished Iter because ProjGradient( 22 ) = 1.212337540521265E-02 1 3 -4.957D+02 3.942D-02 1.6D+00 2.6D-01 step = 6.91051593208397 Line search LOOP, ICALL= 3 lambda = 4.230593940479160E-02 L= 32 LA= 4 ITall = 13 + 3 energy= -495.691183793 PES full gradient norm 2.974729038786759E-02 projected grad norm 2.610150711531125E-02 C(x) = 3.028234846040589E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.90269758392775 AbsDistanceLastNode : 0.375901398238225 Line search finished Iter because ProjGradient( 32 ) = -1.591741226627719E-02 step = 3.89385180312039 Line search LOOP, ICALL= 4 lambda = 2.974728746613295E-02 L= 32 LA= 4 ITall = 13 + 4 energy= -495.693939248 PES full gradient norm 2.754510290962941E-02 projected grad norm 2.166469969954294E-02 C(x) = 1.429053804544861E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.876593995650538 AbsDistanceLastNode : 0.387095149713966 Line search finished Iter because ProjGradient( 32 ) = -1.229454182291224E-02 step = 2.50539541581169 Line search LOOP, ICALL= 5 lambda = 2.754510018012784E-02 L= 32 LA= 4 ITall = 13 + 5 energy= -495.695714185 PES full gradient norm 2.221661458244917E-02 projected grad norm 1.808320359336670E-02 C(x) = 2.865115831623922E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.837151900867742 AbsDistanceLastNode : 0.405332991101117 Line search finished Iter because ProjGradient( 32 ) = -9.906559870540657E-03 step = 2.54671440045745 Line search LOOP, ICALL= 6 lambda = 2.221661241092746E-02 L= 32 LA= 4 ITall = 13 + 6 energy= -495.69710839 PES full gradient norm 1.996428898878875E-02 projected grad norm 1.596874653221709E-02 C(x) = 1.325528071636703E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.806479532635117 AbsDistanceLastNode : 0.420748785621361 finish = true 5 0 -4.957D+02 1.597D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 6 under succsessful IFLAG= 0 f(x*) = -4.95697108D+02 f(x*) = -4.95697108D+02 0.1085783902 -0.0491860615 -0.0216587541 0.0404547282 -0.0249368111 1.0720592027 1.0459750379 0.0230447018 1.4880782929 -0.6476451287 -1.2663214174 1.5932478574 -0.5108419001 0.8782364007 1.3578698033 -0.0271757692 -2.1476327295 2.2477401705 -1.9780588644 -1.3463277828 1.3105617804 -2.8731085281 -2.4595799437 1.6350514758 -2.4025677429 -0.5609317457 0.8400057267 -2.3849540894 -3.7935947823 1.1401759451 -3.8373470348 -2.3062362717 1.1625480625 -3.2132349980 -2.6572429169 3.0745118010 -4.4209982589 -2.8469514094 3.3524226406 -2.1685783299 -2.7595572541 3.9233637416 -2.4052577447 -2.8764029175 5.3443858923 -1.2218526342 -2.6906672568 3.5487056155 -3.4844222958 -2.9614050709 5.4825232461 -2.0409261356 -1.9862305060 5.8698266303 -1.9161431213 -3.7639003144 5.7541852573 -2.2776633914 -3.7180659072 0.0603107591 -3.1447784345 -4.5359573086 1.4000197672 -1.4345953253 -4.0456116005 1.6005362074 C(x)= 1.325527939083909E-11 new step: finish is T energy= -495.69710839 istatus = 1 at the end of frame of CGFAM L= 32 LA= 4 ITall = 20 + 0 istatus = 1 Projector direction Rs h -0.06081669 0.03948941 -0.00467010 c -0.01839286 0.02282956 0.00492328 h 0.00206726 -0.01033648 -0.02357132 c -0.03257813 0.03009070 0.00529559 h 0.00495982 0.03272094 0.04586273 o -0.04584703 0.05236631 0.07622612 n -0.03387907 0.01367566 -0.07913429 c -0.03878742 0.00595515 -0.09918794 h -0.02751631 -0.00113796 -0.12366363 c 0.15518572 -0.12466448 -0.08592026 h -0.11248006 0.27701778 -0.30216454 c -0.12853687 0.08962909 -0.04538034 o -0.15174568 0.16969896 -0.07671556 n -0.16203383 0.10609865 0.00669692 c -0.23131974 0.10601806 0.00741261 h -0.13760846 0.08600989 0.04650288 h -0.25648430 0.14663658 -0.04010159 h -0.21623800 0.09401622 0.01684177 h -0.27655926 0.08036302 0.03934964 h 0.22657334 -0.21295724 -0.21119597 h 0.14360301 -0.12265802 -0.10748599 h 0.24232863 -0.13355397 0.07124937 old c. o. m.: ( -1.87250643504091 -2.17706631388636 2.41983959643636 ) 32 4 8.999999999999999E-03 20 0 predictor step to LA+1 = 5 being node = 4 energy before predictor -495.69710839 Predictor: go with LA one step further 32 5 8.999999999999999E-03 20 0 Distance of Predictor Point 0.339826895617098 guess point of predictor 1 0.127528697692857 -6.225213073214286E-02 -1.913226288214286E-02 6 4.591384505000001E-02 -3.261549641785715E-02 1.07062833831786 1 1.04410657226071 2.610156959285714E-02 1.49543535386786 6 -0.637375052675 -1.27652750963571 1.59188954106429 1 -0.51255061795357 0.866528314960714 1.34320598889643 8 -1.390181315714286E-02 -2.16367348916071 2.22240687869643 7 -1.96573808352857 -1.35182893341429 1.3370731811 6 -2.85858436638214 -2.46331737428214 1.66732728023571 1 -2.39174375208214 -0.56246943335357 0.880931486460714 6 -2.43801444335 -3.74868486150357 1.17078451848929 1 -3.79252924784286 -2.411565083425 1.266919203125 6 -3.17092849807143 -2.687225812725 3.08684591525 8 -4.36977321393929 -2.90131821620714 3.37464818915 7 -2.11704760383214 -2.794148495025 3.91960353654286 6 -2.33148286096072 -2.90997152758929 5.34021693186072 1 -1.17893986155 -2.71889306905714 3.53352734351786 1 -3.40105317809286 -3.008014711225 5.49413355873929 1 -1.97219820218571 -2.01648698792857 5.862760572075 1 -1.82816236696786 -3.78835955317143 5.73900914096786 1 -2.35299444885 -3.64234016051429 0.138731553417857 1 -3.19150309755357 -4.49386836900714 1.43630941837143 1 -1.52193309939643 -3.99461640048214 1.57555352142143 Node 5 ITall 20 32 5 8.999999999999999E-03 20 0 L= 32 LA= 5 ITall = 20 + 0 energy= -495.672318012 PES full gradient norm 9.983722770967088E-02 projected grad norm 8.424470583208270E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 8.424D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 11.87018210915468 Line search LOOP, ICALL= 1 lambda = 9.983721772594910E-02 L= 32 LA= 5 ITall = 20 + 1 energy= -495.681863939 PES full gradient norm 4.651949396502682E-02 projected RS 2.960005265298115E-10 projected grad norm 4.502974739703229E-02 C(x) = -8.427512594028075E-12 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 5 ITall = 20 + 1 energy= -495.682192304 PES full gradient norm 4.347889642850244E-02 projected grad norm 4.076361533860485E-02 C(x) = -6.101250472727304E-11 step = 1.57214123231763 NormedDistanceLastNode: 0.950232764376324 AbsDistanceLastNode : 0.357624898190224 Line search finished Iter because ProjGradient( 22 ) = 1.261108382132477E-02 1 3 -4.957D+02 4.076D-02 1.6D+00 2.6D-01 step = 6.89864441138718 Line search LOOP, ICALL= 3 lambda = 4.347889197384135E-02 L= 32 LA= 5 ITall = 20 + 3 energy= -495.689499152 PES full gradient norm 3.041026862647659E-02 projected grad norm 2.706777196376355E-02 C(x) = -6.750911906317630E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.907408439589198 AbsDistanceLastNode : 0.374502683456355 Line search finished Iter because ProjGradient( 32 ) = -1.635197417758842E-02 step = 3.86318997134433 Line search LOOP, ICALL= 4 lambda = 3.041026546730907E-02 L= 32 LA= 5 ITall = 20 + 4 energy= -495.692453294 PES full gradient norm 2.811425913339043E-02 projected grad norm 2.248323780123197E-02 C(x) = -8.656901695600246E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.881255054707892 AbsDistanceLastNode : 0.385616960494757 Line search finished Iter because ProjGradient( 32 ) = -1.284795933487499E-02 step = 2.48573340293551 Line search LOOP, ICALL= 5 lambda = 2.811425616678656E-02 L= 32 LA= 5 ITall = 20 + 5 energy= -495.694382633 PES full gradient norm 2.253423233046060E-02 projected grad norm 1.868275816367744E-02 C(x) = -4.261385515291760E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.840045786091786 AbsDistanceLastNode : 0.404533778090957 Line search finished Iter because ProjGradient( 32 ) = -1.016838001131854E-02 step = 2.58609564427448 Line search LOOP, ICALL= 6 lambda = 2.253423000246334E-02 L= 32 LA= 5 ITall = 20 + 6 energy= -495.695885771 PES full gradient norm 2.027034719955128E-02 projected grad norm 1.652371435190155E-02 C(x) = 6.961538333641326E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.808229950755853 AbsDistanceLastNode : 0.4204581818569 finish = true 5 0 -4.957D+02 1.652D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 6 under succsessful IFLAG= 0 f(x*) = -4.95695886D+02 f(x*) = -4.95695886D+02 0.1447729886 -0.0706796555 -0.0239370259 0.0540029258 -0.0343750648 1.0678925954 1.0515927381 0.0286287868 1.5012458920 -0.6299678337 -1.2787109047 1.5889596323 -0.5112062619 0.8665381764 1.3321352479 0.0035896349 -2.1763601333 2.2080064380 -1.9700612050 -1.3409387803 1.3467794273 -2.8727605477 -2.4450677107 1.6817245692 -2.3977680836 -0.5446009305 0.9000425091 -2.4357354057 -3.7805243959 1.1416571317 -3.8530593029 -2.2621294877 1.2546645415 -3.1594679009 -2.6949286883 3.1244520893 -4.3532186377 -2.9339026372 3.4267166600 -2.0864294718 -2.8058494567 3.9356889806 -2.2795008060 -2.9383854256 5.3618226981 -1.1527635381 -2.7232175768 3.5312704165 -3.3527402050 -3.0462999301 5.5277504234 -1.9200597981 -2.0423599006 5.8811187314 -1.7616650480 -3.8168555902 5.7547566022 -2.3727390487 -3.6925001228 0.0594986431 -3.2028603505 -4.5065879285 1.4251673653 -1.4740553820 -4.0618096038 1.5607769426 C(x)= 6.961537637487562E-12 new step: finish is T energy= -495.695885771 istatus = 1 at the end of frame of CGFAM L= 32 LA= 5 ITall = 27 + 0 istatus = 1 Projector direction Rs h -0.05964341 0.03962746 -0.00621527 c -0.01796495 0.02284834 0.00474667 h 0.00351544 -0.01002251 -0.02289539 c -0.03192732 0.03080966 0.00459843 h 0.00468773 0.03409092 0.04547431 o -0.04354498 0.05018927 0.07698429 n -0.03509226 0.01395355 -0.07927799 c -0.03942126 0.00698582 -0.09773779 h -0.02964401 0.00083584 -0.12395519 c 0.15519775 -0.12603418 -0.08612153 h -0.11862918 0.28230773 -0.30440395 c -0.12688335 0.08935837 -0.04401622 o -0.15307392 0.16762336 -0.07504457 n -0.15915585 0.10500549 0.00808416 c -0.22840162 0.10466916 0.00800677 h -0.13307051 0.08514304 0.04571553 h -0.25537682 0.14480740 -0.03933468 h -0.21313920 0.09384257 0.01761229 h -0.27266174 0.07795867 0.04046162 h 0.22538329 -0.21336715 -0.21654371 h 0.14092143 -0.12260696 -0.10647113 h 0.24707935 -0.13677348 0.07376403 old c. o. m.: ( -1.84236820635909 -2.19549622549091 2.43582684140909 ) 32 5 8.999999999999999E-03 27 0 predictor step to LA+1 = 6 being node = 5 energy before predictor -495.695885771 Predictor: go with LA one step further 32 6 8.999999999999999E-03 27 0 Distance of Predictor Point 0.340642764396518 guess point of predictor 1 0.163084618651852 -8.343359418518519E-02 -2.123258049629630E-02 6 5.916244706666667E-02 -4.198858091851852E-02 1.06656305482963 1 1.04944700705926 3.159205395555556E-02 1.50838774785185 6 -0.61997209911852 -1.28883613045185 1.5877098311037 1 -0.51296477071852 0.854829725422222 1.31788146094074 8 1.621575953333333E-02 -2.19193101725185 2.18320649585185 7 -1.95758030851852 -1.34684326991852 1.3729313374 6 -2.85771134222963 -2.44948105474815 1.71346714071111 1 -2.38672096939259 -0.54680041455556 0.940260453207408 6 -2.48888016845185 -3.73443523308889 1.17334449719259 1 -3.80599966205185 -2.37299295111852 1.35948955848148 6 -3.11758586753333 -2.72462629243704 3.13539338228889 8 -4.30260672519259 -2.9870626136 3.44701374666667 7 -2.03603275062222 -2.84000732867407 3.93133301835556 6 -2.20765118355556 -2.9709016690963 5.3568535240963 1 -1.11082025891111 -2.7512832221037 3.51617573440741 1 -3.27116045666667 -3.09149159935556 5.53811566697778 1 -1.85326291668889 -2.0716581265037 5.87337274134815 1 -1.67614715733333 -3.84025942019259 5.73899724656296 1 -2.44733882467407 -3.61491659973333 0.140853989651852 1 -3.24916437455556 -4.46402789411111 1.4618696851037 1 -1.56316640488889 -4.00832576662222 1.53634153731852 Node 6 ITall 27 32 6 8.999999999999999E-03 27 0 L= 32 LA= 6 ITall = 27 + 0 energy= -495.670562618 PES full gradient norm 0.102032631481391 projected grad norm 8.623138312579064E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 8.623D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 11.59670602203286 Line search LOOP, ICALL= 1 lambda = 0.102032621278129 L= 32 LA= 6 ITall = 27 + 1 energy= -495.680419873 PES full gradient norm 4.727463894263078E-02 projected RS 3.644223232011709E-10 projected grad norm 4.595374590336463E-02 C(x) = 8.414994612584992E-12 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 6 ITall = 27 + 1 energy= -495.680789286 PES full gradient norm 4.401764118617756E-02 projected grad norm 4.146239550907387E-02 C(x) = -1.555479182957509E-11 step = 1.56557598874246 NormedDistanceLastNode: 0.951128167637013 AbsDistanceLastNode : 0.358146016475164 Line search finished Iter because ProjGradient( 22 ) = 1.306418695471371E-02 1 3 -4.957D+02 4.146D-02 1.6D+00 2.6D-01 step = 6.97389142568424 Line search LOOP, ICALL= 3 lambda = 4.401763675719299E-02 L= 32 LA= 6 ITall = 27 + 3 energy= -495.688320751 PES full gradient norm 3.071842514855748E-02 projected grad norm 2.760086445021708E-02 C(x) = 1.495678841195724E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.909679816521952 AbsDistanceLastNode : 0.37446446344047 Line search finished Iter because ProjGradient( 32 ) = -1.648790393170636E-02 step = 3.83462019065321 Line search LOOP, ICALL= 4 lambda = 3.071842210288965E-02 L= 32 LA= 6 ITall = 27 + 4 energy= -495.691381407 PES full gradient norm 2.833263597643984E-02 projected grad norm 2.287935283547836E-02 C(x) = -1.581174286554438E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.884319792851064 AbsDistanceLastNode : 0.385203143874321 Line search finished Iter because ProjGradient( 32 ) = -1.321713179804599E-02 step = 2.48547951124273 Line search LOOP, ICALL= 5 lambda = 2.833263311550597E-02 L= 32 LA= 6 ITall = 27 + 5 energy= -495.693397217 PES full gradient norm 2.263829013060722E-02 projected grad norm 1.897114187921776E-02 C(x) = -3.489727083694216E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.842444372133784 AbsDistanceLastNode : 0.404350454064666 Line search finished Iter because ProjGradient( 32 ) = -1.025266451425550E-02 step = 2.60810057216973 Line search LOOP, ICALL= 6 lambda = 2.263828780570821E-02 L= 32 LA= 6 ITall = 27 + 6 energy= -495.694953184 PES full gradient norm 2.031256017850099E-02 projected grad norm 1.677187727747162E-02 C(x) = -7.982652538117418E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.81033041255441 AbsDistanceLastNode : 0.420375144655755 finish = true 5 0 -4.957D+02 1.677D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 6 under succsessful IFLAG= 0 f(x*) = -4.95694953D+02 f(x*) = -4.95694953D+02 0.1798675948 -0.0926802864 -0.0255628838 0.0665715347 -0.0441176114 1.0637246253 1.0559388113 0.0334924763 1.5138359512 -0.6134405689 -1.2910555366 1.5851447254 -0.5114265705 0.8544987391 1.3062694176 0.0319115934 -2.2044710250 2.1678674059 -1.9615853276 -1.3367011880 1.3850710357 -2.8712498488 -2.4327742037 1.7301510627 -2.3922027237 -0.5292474963 0.9608209700 -2.4890130363 -3.7653206706 1.1403458928 -3.8653559474 -2.2187087216 1.3520611394 -3.1046257525 -2.7342035276 3.1734265367 -4.2828972292 -3.0174429077 3.4994453027 -2.0060051449 -2.8504609267 3.9481446704 -2.1558020244 -2.9995428209 5.3780851596 -1.0861275384 -2.7537612291 3.5159270974 -3.2215740716 -3.1306990670 5.5728819958 -1.8009483884 -2.0988225880 5.8927989733 -1.6093135519 -3.8688719865 5.7514071694 -2.4725587578 -3.6598293377 0.0582347373 -3.2602608020 -4.4777373392 1.4462921178 -1.5170484990 -4.0766972042 1.5129507318 C(x)= -7.982651739852245E-11 new step: finish is T energy= -495.694953184 istatus = 1 at the end of frame of CGFAM L= 32 LA= 6 ITall = 34 + 0 istatus = 1 Projector direction Rs h -0.05770420 0.03925664 -0.00690385 c -0.01699851 0.02278702 0.00448280 h 0.00461777 -0.00938556 -0.02230940 c -0.03109542 0.03034449 0.00433480 h 0.00489456 0.03444694 0.04433448 o -0.04114432 0.04862427 0.07602959 n -0.03584556 0.01514033 -0.07894170 c -0.04124842 0.00895528 -0.09646278 h -0.03097015 0.00242652 -0.12230962 c 0.15592303 -0.12904041 -0.08770655 h -0.12555811 0.29552976 -0.30600241 c -0.12578704 0.08897093 -0.04021928 o -0.15233737 0.16385550 -0.07071207 n -0.15522780 0.10335379 0.00950326 c -0.22291753 0.10186504 0.01005582 h -0.12948612 0.08393495 0.04521055 h -0.25064948 0.14123118 -0.03730249 h -0.20794702 0.09170085 0.01906345 h -0.26613167 0.07503400 0.04270266 h 0.22365775 -0.21776964 -0.22336559 h 0.13903851 -0.12295547 -0.10632594 h 0.25226170 -0.14341401 0.07425333 old c. o. m.: ( -1.81305210223182 -2.21341611176364 2.45133290156364 ) 32 6 8.999999999999999E-03 34 0 predictor step to LA+1 = 7 being node = 6 energy before predictor -495.694953184 Predictor: go with LA one step further 32 7 8.999999999999999E-03 34 0 Distance of Predictor Point 0.341675059460332 guess point of predictor 1 0.197533725769231 -0.10507858307692 -2.269188826923077E-02 6 7.144609105769231E-02 -5.164924173076924E-02 1.06250425509615 1 1.05354339548077 3.638265028846153E-02 1.52076826076923 6 -0.60369604701923 -1.30109540057692 1.58399358211538 1 -0.51324424086538 0.842803018365385 1.29246224769231 8 4.393403211538461E-02 -2.21955960096154 2.14365742875 7 -1.94895039192308 -1.34299575769231 1.41075603432692 6 -2.85567993153846 -2.43783011894231 1.76125194490385 1 -2.38094477278846 -0.53212209259615 1.000248125 6 -2.54215268875 -3.71804360634615 1.17330243538462 1 -3.8160133725 -2.33550619384615 1.45717186480769 6 -3.06324218509615 -2.76353277653846 3.18290501605769 8 -4.23304337423077 -3.06943441125 3.51772579105769 7 -1.95676333163462 -2.88421673721154 3.94314210615385 6 -2.08594660038462 -3.03095748163462 5.37229938423077 1 -1.04513397923077 -2.78173156644231 3.50084197826923 1 -3.14190149192308 -3.17438275673077 5.58191007288462 1 -1.73616360423077 -2.12707602692308 5.88430582048077 1 -1.52636618451923 -3.89117533317308 5.73517050903846 1 -2.54618853634615 -3.58051840163462 0.142767747403846 1 -3.30613804038462 -4.43465001846154 1.48359357480769 1 -1.6079332875 -4.02058369634615 1.48941497288462 Node 7 ITall 34 32 7 8.999999999999999E-03 34 0 L= 32 LA= 7 ITall = 34 + 0 energy= -495.669214145 PES full gradient norm 0.104235883720336 projected grad norm 8.810765060789948E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 8.811D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 11.34975218552022 Line search LOOP, ICALL= 1 lambda = 0.104235873296749 L= 32 LA= 7 ITall = 34 + 1 energy= -495.679246092 PES full gradient norm 4.809021509182847E-02 projected RS 3.618639178861377E-10 projected grad norm 4.684985296568675E-02 C(x) = -1.442868730310715E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 7 ITall = 34 + 1 energy= -495.679691116 PES full gradient norm 4.446562959132221E-02 projected grad norm 4.188873244715820E-02 C(x) = -3.454506559280590E-11 step = 1.55129575530103 NormedDistanceLastNode: 0.950932018379968 AbsDistanceLastNode : 0.359305452815038 Line search finished Iter because ProjGradient( 22 ) = 1.342803382907513E-02 1 3 -4.957D+02 4.189D-02 1.6D+00 2.6D-01 step = 7.09892689917469 Line search LOOP, ICALL= 3 lambda = 4.446562508430583E-02 L= 32 LA= 7 ITall = 34 + 3 energy= -495.687345638 PES full gradient norm 3.104177476657089E-02 projected grad norm 2.800300659043095E-02 C(x) = 2.923003798640383E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.910084969221587 AbsDistanceLastNode : 0.375432043177873 Line search finished Iter because ProjGradient( 32 ) = -1.652457378544661E-02 step = 3.78580173034852 Line search LOOP, ICALL= 4 lambda = 3.104177171354629E-02 L= 32 LA= 7 ITall = 34 + 4 energy= -495.69048543 PES full gradient norm 2.865220522845042E-02 projected grad norm 2.316424196423726E-02 C(x) = 1.255074169592696E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.885404990217011 AbsDistanceLastNode : 0.385896920884293 Line search finished Iter because ProjGradient( 32 ) = -1.351466516122257E-02 step = 2.47964011563399 Line search LOOP, ICALL= 5 lambda = 2.865220238519398E-02 L= 32 LA= 7 ITall = 34 + 5 energy= -495.692566324 PES full gradient norm 2.280017946484503E-02 projected grad norm 1.915718036106398E-02 C(x) = -2.878726315484748E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.842934869030025 AbsDistanceLastNode : 0.405339809769053 Line search finished Iter because ProjGradient( 32 ) = -1.032880963496989E-02 step = 2.63896477175488 Line search LOOP, ICALL= 6 lambda = 2.280017713444960E-02 L= 32 LA= 7 ITall = 34 + 6 energy= -495.694155386 PES full gradient norm 2.043344347119431E-02 projected grad norm 1.693910072058054E-02 C(x) = -5.044419439451109E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.810670758075319 AbsDistanceLastNode : 0.421472041586317 finish = true 5 0 -4.957D+02 1.694D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 6 under succsessful IFLAG= 0 f(x*) = -4.95694155D+02 f(x*) = -4.95694155D+02 0.2137417025 -0.1149936020 -0.0265425240 0.0780504155 -0.0542033090 1.0595953112 1.0589864394 0.0376841095 1.5258927291 -0.5980438363 -1.3035785161 1.5818557159 -0.5115705089 0.8421772439 1.2803902374 0.0579326264 -2.2320549533 2.1277677450 -1.9529035609 -1.3335834252 1.4250458069 -2.8683553512 -2.4227656056 1.7807084234 -2.3859176793 -0.5162598141 1.0228042453 -2.5452052886 -3.7471036458 1.1375675426 -3.8742102603 -2.1779976561 1.4557811168 -3.0482044415 -2.7751522686 3.2210791706 -4.2104454323 -3.0978277924 3.5693566981 -1.9264761027 -2.8940237858 3.9603788156 -2.0339960273 -3.0597482406 5.3926211865 -1.0208468684 -2.7832756420 3.5020425231 -3.0910345005 -3.2141907367 5.6158948453 -1.6837663943 -2.1551780983 5.9041369249 -1.4596460220 -3.9197685045 5.7444678694 -2.5778523449 -3.6174795518 0.0585502211 -3.3181173426 -4.4481663616 1.4645986924 -1.5644927414 -4.0891651359 1.4579182188 C(x)= -5.044418935009215E-11 new step: finish is T energy= -495.694155386 istatus = 1 at the end of frame of CGFAM L= 32 LA= 7 ITall = 41 + 0 istatus = 1 Projector direction Rs h -0.05576459 0.03844919 -0.00743464 c -0.01606440 0.02259587 0.00421057 h 0.00549829 -0.00899537 -0.02164944 c -0.03022149 0.03003321 0.00399708 h 0.00502820 0.03445309 0.04315083 o -0.03906093 0.04720274 0.07454764 n -0.03625605 0.01618810 -0.07801443 c -0.04273988 0.01099804 -0.09497719 h -0.03185148 0.00452491 -0.12043120 c 0.15613936 -0.13215529 -0.09007107 h -0.13188417 0.30994843 -0.30713031 c -0.12449427 0.08822991 -0.03629529 o -0.15073864 0.15998383 -0.06540256 n -0.15163816 0.10179077 0.01106506 c -0.21709548 0.09878150 0.01226789 h -0.12627833 0.08305938 0.04466472 h -0.24532819 0.13715701 -0.03416537 h -0.20224395 0.08903498 0.02079311 h -0.25889874 0.07197558 0.04465837 h 0.22167480 -0.22283624 -0.23076689 h 0.13749548 -0.12385406 -0.10678864 h 0.25700666 -0.15006228 0.07351592 old c. o. m.: ( -1.7846533418 -2.23075705872727 2.46645052342727 ) 32 7 8.999999999999999E-03 41 0 predictor step to LA+1 = 8 being node = 7 energy before predictor -495.694155386 Predictor: go with LA one step further 32 8 8.999999999999999E-03 41 0 Distance of Predictor Point 0.342824292408257 guess point of predictor 1 0.2307595144 -0.12699529792 -2.351750304000000E-02 6 8.266079888000000E-02 -6.163277664000000E-02 1.058491298752 1 1.056373301824 4.052222512000000E-02 1.532620059936 6 -0.588525402848 -1.313519055456 1.580790087264 1 -0.513455128544 0.830506554144 1.267065947904 8 6.939512134400000E-02 -2.246643715168 2.1041933552 7 -1.940110498464 -1.340254488192 1.450159214624 6 -2.852278417152 -2.428424101376 1.811031046464 1 -2.374460812128 -0.519768901536 1.061329155488 6 -2.598222837056 -3.698664179968 1.171953480896 1 -3.822539809888 -2.301095469856 1.560947472128 6 -3.00742238384 -2.804016737856 3.229030683776 8 -4.161495495008 -3.148683560704 3.585571950176 7 -1.878445778592 -2.927387314368 3.954686782976 6 -1.966218626208 -3.090011270976 5.38602253904 1 -0.980824793664 -2.81118421632 3.486909382176 1 -3.01339660048 -3.256282107232 5.623563531488 1 -1.621077498528 -2.182307454368 5.894850527904 1 -1.37936746112 -3.94092812432 5.727859314624 1 -2.650215571104 -3.536690169728 0.146451932256 1 -3.363515408896 -4.404538387136 1.502659944704 1 -1.657115151744 -4.030308370464 1.435642330048 Node 8 ITall 41 32 8 8.999999999999999E-03 41 0 L= 32 LA= 8 ITall = 41 + 0 energy= -495.668019062 PES full gradient norm 0.106322488193122 projected grad norm 8.997453397647515E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 8.997D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 11.11425595487517 Line search LOOP, ICALL= 1 lambda = 0.106322477560874 L= 32 LA= 8 ITall = 41 + 1 energy= -495.678249604 PES full gradient norm 4.891208380649957E-02 projected RS 3.409069492923033E-10 projected grad norm 4.772830122668540E-02 C(x) = -2.205524191013428E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 8 ITall = 41 + 1 energy= -495.67876954 PES full gradient norm 4.494957637439105E-02 projected grad norm 4.233865667970890E-02 C(x) = -6.216085724495071E-12 step = 1.53861336817738 NormedDistanceLastNode: 0.950889629471281 AbsDistanceLastNode : 0.360530057099136 Line search finished Iter because ProjGradient( 22 ) = 1.373864454321897E-02 1 3 -4.957D+02 4.234D-02 1.5D+00 2.5D-01 step = 7.21960292088267 Line search LOOP, ICALL= 3 lambda = 4.494957186855571E-02 L= 32 LA= 8 ITall = 41 + 3 energy= -495.686543499 PES full gradient norm 3.139911385726098E-02 projected grad norm 2.842422065717958E-02 C(x) = 1.568726789094588E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.910472377159339 AbsDistanceLastNode : 0.376534534169904 Line search finished Iter because ProjGradient( 31 ) = -9.425495226211143E-03 step = 3.7369416625276 Line search LOOP, ICALL= 4 lambda = 3.139911074480262E-02 L= 32 LA= 8 ITall = 41 + 4 energy= -495.689756707 PES full gradient norm 2.896276250501193E-02 projected grad norm 2.342865792898195E-02 C(x) = -3.240337208623711E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.886404209861389 AbsDistanceLastNode : 0.386758420813306 Line search finished Iter because ProjGradient( 32 ) = -1.386397517637281E-02 step = 2.48142140103031 Line search LOOP, ICALL= 5 lambda = 2.896275955203007E-02 L= 32 LA= 8 ITall = 41 + 5 energy= -495.691896943 PES full gradient norm 2.294972760798840E-02 projected grad norm 1.930844878273507E-02 C(x) = -1.900700603851835E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.843330112303304 AbsDistanceLastNode : 0.406512571301332 Line search finished Iter because ProjGradient( 32 ) = -1.043428346625453E-02 step = 2.67459443575 Line search LOOP, ICALL= 6 lambda = 2.294972527975361E-02 L= 32 LA= 8 ITall = 41 + 6 energy= -495.693509427 PES full gradient norm 2.052448260396616E-02 projected grad norm 1.706182800655024E-02 C(x) = -2.593094532502005E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.810935623151881 AbsDistanceLastNode : 0.42275155095024 finish = true 5 0 -4.957D+02 1.706D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 6 under succsessful IFLAG= 0 f(x*) = -4.95693509D+02 f(x*) = -4.95693509D+02 0.2462641871 -0.1374706381 -0.0268246326 0.0884048698 -0.0646504992 1.0555707733 1.0607570329 0.0412569559 1.5374103462 -0.5838266151 -1.3163392065 1.5790863719 -0.5117208499 0.8295319140 1.2547114400 0.0816984654 -2.2589597574 2.0880132238 -1.9438920357 -1.3317317458 1.4664376858 -2.8640413016 -2.4149553488 1.8330764867 -2.3792422011 -0.5053599366 1.0855681651 -2.6043274297 -3.7255235485 1.1340279151 -3.8791495712 -2.1397445821 1.5658238329 -2.9902023514 -2.8176834765 3.2670507129 -4.1362907882 -3.1753972001 3.6360328061 -1.8475652666 -2.9369355099 3.9721180114 -1.9141634268 -3.1188741046 5.4052691193 -0.9566042906 -2.8123535881 3.4892166909 -2.9614584740 -3.2963542010 5.6557092154 -1.5687654057 -2.2110728116 5.9147129272 -1.3132661923 -3.9693456378 5.7347016760 -2.6883046878 -3.5652770836 0.0619054750 -3.3767710718 -4.4174028286 1.4808161064 -1.6171812124 -4.0985968179 1.3963160620 C(x)= -2.593094273192577E-11 new step: finish is T energy= -495.693509427 istatus = 1 at the end of frame of CGFAM L= 32 LA= 8 ITall = 48 + 0 istatus = 1 Projector direction Rs h -0.05375611 0.03744080 -0.00793924 c -0.01514643 0.02235044 0.00390304 h 0.00629907 -0.00869905 -0.02096582 c -0.02934375 0.02972388 0.00366895 h 0.00516233 0.03437164 0.04184380 o -0.03706559 0.04571030 0.07280337 n -0.03663925 0.01733338 -0.07677225 c -0.04417885 0.01295593 -0.09318434 h -0.03243020 0.00645686 -0.11806487 c 0.15601318 -0.13530058 -0.09302228 h -0.13814954 0.32545374 -0.30772712 c -0.12295002 0.08718108 -0.03211955 o -0.14857768 0.15605785 -0.05958467 n -0.14794596 0.10027476 0.01278748 c -0.21092367 0.09545555 0.01458764 h -0.12312981 0.08239026 0.04431235 h -0.23948769 0.13266587 -0.03042849 h -0.19609071 0.08600865 0.02273934 h -0.25104860 0.06870491 0.04626359 h 0.21899710 -0.22775626 -0.23882893 h 0.13593133 -0.12494037 -0.10774431 h 0.26159670 -0.15700858 0.07173323 old c. o. m.: ( -1.75725675530455 -2.24741998421818 2.48121592776364 ) 32 8 8.999999999999999E-03 48 0 predictor step to LA+1 = 9 being node = 8 energy before predictor -495.693509427 Predictor: go with LA one step further 32 9 8.999999999999999E-03 48 0 Distance of Predictor Point 0.344096735241949 guess point of predictor 1 0.262635970970833 -0.1490358615125 -2.366181457500000E-02 6 9.277591689166666E-02 -7.195422840000000E-02 1.0545884494125 1 1.0579612398625 4.406445773750001E-02 1.543938081775 6 -0.57450396447083 -1.3261622395625 1.57809173140417 1 -0.51367773115417 0.81790183425 1.24190192166667 8 9.264832100833335E-02 -2.27303535084167 2.06511300614167 7 -1.9309414092125 -1.33875792305833 1.49087282389167 6 -2.84747424736667 -2.4211750426 1.86248054975417 1 -2.3675861093875 -0.509469397575 1.12308311655417 6 -2.65709062012917 -3.6759649423125 1.16999408530417 1 -3.82512038073333 -2.2695653495125 1.67078700652917 6 -2.95013779509167 -2.8459784983125 3.27341805819583 8 -4.088391047025 -3.22513990009583 3.6501455225125 7 -1.80082163049167 -2.9699011969875 3.96569967759167 6 -1.84855499235 -3.14793451690833 5.39786853099583 1 -0.91759140349167 -2.84021343859583 3.4739874121125 1 -2.88598466258333 -3.33677590095833 5.66203849809167 1 -1.5082561804625 -2.23700361111667 5.90459893023333 1 -1.23574185095417 -3.98932119455833 5.71780802283333 1 -2.759080867475 -3.48329658011667 0.153329955208333 1 -3.42161681880833 -4.37323883574167 1.51978751863333 1 -1.71146753688333 -4.0368947004875 1.37567876775 Node 9 ITall 48 32 9 8.999999999999999E-03 48 0 L= 32 LA= 9 ITall = 48 + 0 energy= -495.667074475 PES full gradient norm 0.108096675665179 projected grad norm 9.166239116244833E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 9.166D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 10.90959975270901 Line search LOOP, ICALL= 1 lambda = 0.108096664855512 L= 32 LA= 9 ITall = 48 + 1 energy= -495.677469219 PES full gradient norm 4.967954419636255E-02 projected RS 3.721950330377190E-10 projected grad norm 4.853553983263525E-02 C(x) = 5.595839929124248E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 9 ITall = 48 + 1 energy= -495.678066967 PES full gradient norm 4.537925918110026E-02 projected grad norm 4.272084310257368E-02 C(x) = 6.168516610320033E-11 step = 1.52607928768456 NormedDistanceLastNode: 0.951163062342178 AbsDistanceLastNode : 0.361764190458188 Line search finished Iter because ProjGradient( 22 ) = 1.393062596150740E-02 1 3 -4.957D+02 4.272D-02 1.5D+00 2.5D-01 step = 7.33589245698053 Line search LOOP, ICALL= 3 lambda = 4.537925475112384E-02 L= 32 LA= 9 ITall = 48 + 3 energy= -495.685916959 PES full gradient norm 3.175006865322549E-02 projected grad norm 2.884373050290364E-02 C(x) = 8.120476036391211E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.911262391217631 AbsDistanceLastNode : 0.377604451317437 Line search finished Iter because ProjGradient( 31 ) = -1.068316293017399E-02 step = 3.67656033232074 Line search LOOP, ICALL= 4 lambda = 3.175006562032727E-02 L= 32 LA= 9 ITall = 48 + 4 energy= -495.689194961 PES full gradient norm 2.924144626599727E-02 projected grad norm 2.366065198082206E-02 C(x) = 8.071958162644832E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.887908417362185 AbsDistanceLastNode : 0.387536291483978 Line search finished Iter because ProjGradient( 32 ) = -1.422888244865272E-02 step = 2.48777306971979 Line search LOOP, ICALL= 5 lambda = 2.924144349167784E-02 L= 32 LA= 9 ITall = 48 + 5 energy= -495.691388656 PES full gradient norm 2.306377508122526E-02 projected grad norm 1.941536107906640E-02 C(x) = 8.736440303830362E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.844261550869418 AbsDistanceLastNode : 0.407571249558386 Line search finished Iter because ProjGradient( 32 ) = -1.054859468834697E-02 step = 2.71692249644333 Line search LOOP, ICALL= 6 lambda = 2.306377292773569E-02 L= 32 LA= 9 ITall = 48 + 6 energy= -495.693014213 PES full gradient norm 2.056973026720560E-02 projected grad norm 1.713561123543392E-02 C(x) = 1.331970874741961E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.811769821320564 AbsDistanceLastNode : 0.423884611381811 finish = true 5 0 -4.957D+02 1.714D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 6 under succsessful IFLAG= 0 f(x*) = -4.95693014D+02 f(x*) = -4.95693014D+02 0.2772780579 -0.1600046104 -0.0263857594 0.0976315863 -0.0754214914 1.0517141597 1.0612715045 0.0442618145 1.5484487668 -0.5707336995 -1.3292839147 1.5768157880 -0.5120326947 0.8165284022 1.2294137198 0.1032298530 -2.2850329304 2.0488802209 -1.9344102248 -1.3311504457 1.5089020281 -2.8580663554 -2.4093631663 1.8867889042 -2.3720533329 -0.4966240649 1.1488192841 -2.6665726279 -3.7001840657 1.1303948185 -3.8793621517 -2.1042136074 1.6817683594 -2.9307150531 -2.8618276357 3.3107897150 -4.0608012488 -3.2504574614 3.6992094584 -1.7692854829 -2.9794348704 3.9831026269 -1.7966101995 -3.1767308554 5.4159213558 -0.8931881915 -2.8413135834 3.4772988967 -2.8333826526 -3.3767582854 5.6918551669 -1.4562409244 -2.2661654817 5.9241670809 -1.1707295189 -4.0173883584 5.7226954540 -2.8033634099 -3.5034001565 0.0697443541 -3.4364981953 -4.3851453995 1.4956513518 -1.6761792874 -4.1039708381 1.3287434525 C(x)= 1.331970741544887E-10 new step: finish is T energy= -495.693014213 istatus = 1 at the end of frame of CGFAM L= 32 LA= 9 ITall = 55 + 0 istatus = 1 Projector direction Rs h -0.05170448 0.03628681 -0.00840271 c -0.01426664 0.02204325 0.00357173 h 0.00701080 -0.00845884 -0.02028919 c -0.02851985 0.02938425 0.00336912 h 0.00531988 0.03423054 0.04041024 o -0.03518676 0.04416060 0.07085673 n -0.03697939 0.01842268 -0.07517376 c -0.04556937 0.01479744 -0.09102474 h -0.03294929 0.00841325 -0.11539372 c 0.15552687 -0.13836850 -0.09645580 h -0.14441375 0.34183786 -0.30763359 c -0.12111966 0.08583960 -0.02774121 o -0.14591014 0.15216652 -0.05350255 n -0.14411884 0.09879507 0.01464129 c -0.20444988 0.09194309 0.01693356 h -0.11997820 0.08186239 0.04415048 h -0.23318231 0.12785156 -0.02642299 h -0.18960935 0.08269096 0.02485740 h -0.24276682 0.06527648 0.04752077 h 0.21549650 -0.23212387 -0.24740761 h 0.13427155 -0.12610613 -0.10917231 h 0.26599773 -0.16423062 0.06888346 old c. o. m.: ( -1.73094610225 -2.26332186391364 2.49566996377727 ) 32 9 8.999999999999999E-03 55 0 predictor step to LA+1 = 10 being node = 9 energy before predictor -495.693014213 Predictor: go with LA one step further 32 10 8.999999999999999E-03 55 0 Distance of Predictor Point 0.345497694573148 guess point of predictor 1 0.293013229295652 -0.17109293168696 -2.310450899130435E-02 6 0.101791517330435 -8.257447003478260E-02 1.05085680493044 1 1.05833178691304 4.706073560869566E-02 1.55478038563478 6 -0.56157497343478 -1.33897122275652 1.57587662330435 1 -0.51406109927826 0.804958036886956 1.21714716676522 8 0.113719642 -2.29858688994783 2.02668577651304 7 -1.92130878024348 -1.33850738284348 1.53255328774783 6 -2.84103877473044 -2.41609641993913 1.91513608227826 1 -2.36020301407826 -0.5012920186 1.18521527174783 6 -2.71892355712174 -3.64957245414783 1.16808269595652 1 -3.82297462336522 -2.24122358099131 1.78625408290435 6 -2.89149496383478 -2.88943356458261 3.31553220565217 8 -4.01410106406957 -3.29909939786087 3.7111889602087 7 -1.72391298364348 -3.01198604994783 3.97592764312174 6 -1.73326023430435 -3.2045392529913 5.40773586206957 1 -0.8552363136087 -2.86912560151304 3.46192564032174 1 -2.76019588509565 -3.41544162081739 5.69688807268696 1 -1.39799323203478 -2.2908283738 5.91320229477391 1 -1.09603180068696 -4.03614360368696 5.70558930382609 1 -2.87221426164348 -3.42054558447826 0.164802990878261 1 -3.48069692593913 -4.34046372995652 1.53567216259131 1 -1.7719998836 -4.03935236687826 1.31014682413044 Node 10 ITall 55 32 10 8.999999999999999E-03 55 0 L= 32 LA= 10 ITall = 55 + 0 energy= -495.666382291 PES full gradient norm 0.109568897942332 projected grad norm 9.318357568327511E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 9.318D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 10.73150491054281 Line search LOOP, ICALL= 1 lambda = 0.109568886985443 L= 32 LA= 10 ITall = 55 + 1 energy= -495.676909374 PES full gradient norm 5.036342748536665E-02 projected RS 3.177709077344085E-10 projected grad norm 4.925117486185803E-02 C(x) = 1.239522357367531E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 10 ITall = 55 + 1 energy= -495.677586446 PES full gradient norm 4.572359413162092E-02 projected grad norm 4.301605275631860E-02 C(x) = 8.134950888914402E-11 step = 1.5137846243311 NormedDistanceLastNode: 0.951765728995274 AbsDistanceLastNode : 0.363007076266416 Line search finished Iter because ProjGradient( 22 ) = 1.398718431136231E-02 1 3 -4.957D+02 4.302D-02 1.5D+00 2.5D-01 step = 7.45731902044878 Line search LOOP, ICALL= 3 lambda = 4.572358970162361E-02 L= 32 LA= 10 ITall = 55 + 3 energy= -495.685463842 PES full gradient norm 3.207783618294107E-02 projected grad norm 2.924773932077897E-02 C(x) = 1.066279154814803E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.912576856883892 AbsDistanceLastNode : 0.378595722614414 Line search finished Iter because ProjGradient( 31 ) = -1.200078835997654E-02 step = 3.60589895103451 Line search LOOP, ICALL= 4 lambda = 3.207783316175663E-02 L= 32 LA= 10 ITall = 55 + 4 energy= -495.688793872 PES full gradient norm 2.946015725528365E-02 projected grad norm 2.384248842352518E-02 C(x) = 8.829157934278631E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.890083235274266 AbsDistanceLastNode : 0.388163354707707 Line search finished Iter because ProjGradient( 32 ) = -1.458992366173322E-02 step = 2.50179008463286 Line search LOOP, ICALL= 5 lambda = 2.946015447385962E-02 L= 32 LA= 10 ITall = 55 + 5 energy= -495.691030142 PES full gradient norm 2.312732938900297E-02 projected grad norm 1.946745279903805E-02 C(x) = 1.233920847443226E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.845979513562891 AbsDistanceLastNode : 0.408399599557754 Line search finished Iter because ProjGradient( 32 ) = -1.066892947478174E-02 step = 2.76306801973915 Line search LOOP, ICALL= 6 lambda = 2.312732729220640E-02 L= 32 LA= 10 ITall = 55 + 6 energy= -495.692656511 PES full gradient norm 2.055544966490005E-02 projected grad norm 1.714850742946055E-02 C(x) = 1.233261912730876E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.813453770478678 AbsDistanceLastNode : 0.424729354158429 Line search finished Iter because ProjGradient( 32 ) = -9.013732286450917E-03 step = 2.25529656052156 Line search LOOP, ICALL= 7 lambda = 2.055544782517612E-02 L= 32 LA= 10 ITall = 55 + 7 energy= -495.693937988 PES full gradient norm 1.788142262562568E-02 projected grad norm 1.516175054543635E-02 C(x) = 1.249028814404030E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.783282376880256 AbsDistanceLastNode : 0.441089579915272 finish = true 6 0 -4.957D+02 1.516D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 7 under succsessful IFLAG= 0 f(x*) = -4.95693938D+02 f(x*) = -4.95693938D+02 0.3080298004 -0.1837822006 -0.0253809183 0.1061731140 -0.0868112740 1.0476712733 1.0606822981 0.0465938441 1.5592492215 -0.5587860558 -1.3424667914 1.5751034270 -0.5120076426 0.8031691127 1.2029876705 0.1227519443 -2.3109263491 2.0088800628 -1.9241886406 -1.3311488657 1.5545935122 -2.8513876175 -2.4066338892 1.9406045112 -2.3643056947 -0.4883316156 1.2149917872 -2.7337150410 -3.6718409309 1.1215382015 -3.8724126858 -2.0561024971 1.8038236180 -2.8690500543 -2.9090914937 3.3543533982 -3.9817021970 -3.3247054038 3.7660761694 -1.6894274738 -3.0213909484 3.9955991967 -1.6763866933 -3.2363233285 5.4275869106 -0.8286717313 -2.8691717292 3.4678989309 -2.7014317243 -3.4596313589 5.7285756415 -1.3409095130 -2.3242746208 5.9366805899 -1.0260800300 -4.0670671474 5.7097129233 -2.9245582508 -3.4373910010 0.0761650005 -3.4970444538 -4.3545825507 1.5026005711 -1.7440459911 -4.1082127936 1.2478535175 C(x)= 1.249028689501160E-10 new step: finish is T energy= -495.693937988 istatus = 1 at the end of frame of CGFAM L= 32 LA= 10 ITall = 63 + 0 istatus = 1 Projector direction Rs h -0.04964004 0.03500830 -0.00882382 c -0.01344824 0.02167136 0.00322034 h 0.00762238 -0.00827863 -0.01962326 c -0.02776476 0.02899602 0.00310838 h 0.00549733 0.03404277 0.03886624 o -0.03343548 0.04255463 0.06876523 n -0.03731667 0.01945913 -0.07325446 c -0.04689555 0.01650553 -0.08844946 h -0.03341906 0.01023582 -0.11237509 c 0.15464933 -0.14129531 -0.10030193 h -0.15071992 0.35906969 -0.30676460 c -0.11895907 0.08419610 -0.02319414 o -0.14278433 0.14834354 -0.04729902 n -0.14010187 0.09731962 0.01660335 c -0.19770303 0.08827563 0.01924790 h -0.11674224 0.08140781 0.04414256 h -0.22646557 0.12277826 -0.02236914 h -0.18286013 0.07913487 0.02708792 h -0.23416824 0.06172147 0.04844626 h 0.21107963 -0.23565828 -0.25640456 h 0.13242372 -0.12726045 -0.11102262 h 0.27017458 -0.17168202 0.06497757 old c. o. m.: ( -1.70447610608636 -2.27909653785455 2.50987114620455 ) 32 10 8.999999999999999E-03 63 0 predictor step to LA+1 = 11 being node = 10 energy before predictor -495.693937988 Predictor: go with LA one step further 32 11 8.999999999999999E-03 63 0 Distance of Predictor Point 0.347205880461409 guess point of predictor 1 0.323082400381818 -0.19429373693636 -2.199619474090909E-02 6 0.110133881545455 -9.377167063636362E-02 1.04695871542273 1 1.05763573909545 4.941398755000000E-02 1.56537771143182 6 -0.54975409871818 -1.35199520997273 1.57419940759091 1 -0.51412938611818 0.791680062122727 1.19136473093182 8 0.132831174104546 -2.32391942414091 1.98749496903636 7 -1.9109562933 -1.33884028089545 1.57724294346364 6 -2.83388963488636 -2.41379725787273 1.96779403341818 1 -2.35226889039546 -0.49358867852727 1.25003429687273 6 -2.78539363004545 -3.62021711585909 1.16134173779546 1 -3.81377797280909 -2.20152706541364 1.90751072627273 6 -2.83085018819546 -2.93580388035 3.35733128919091 8 -3.93647468804546 -3.3721834309 3.77556079806364 7 -1.64562249771818 -3.05351463256364 3.98753005139546 6 -1.61562188905909 -3.26268699538636 5.41849909648182 1 -0.79192733442273 -2.8969816506 3.45225416131364 1 -2.63091605501364 -3.49630606985909 5.73216820325 1 -1.28525653513636 -2.34741722894546 5.92464860854091 1 -0.95456193772727 -4.08441677706364 5.69241933587727 1 -2.99102983030909 -3.35377072822727 0.175252636840909 1 -3.54050011499091 -4.30925911657727 1.54412463605 1 -1.84113721877727 -4.04046430298182 1.23208840306818 Node 11 ITall 63 32 11 8.999999999999999E-03 63 0 L= 32 LA= 11 ITall = 63 + 0 energy= -495.668609788 PES full gradient norm 0.108484213808326 projected grad norm 9.294027677149622E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 9.294D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 10.75959782679635 Line search LOOP, ICALL= 1 lambda = 0.108484202959905 L= 32 LA= 11 ITall = 63 + 1 energy= -495.678586693 PES full gradient norm 4.919944812000776E-02 projected RS 3.699684074095731E-10 projected grad norm 4.832372931860271E-02 C(x) = 6.527474762964280E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 11 ITall = 63 + 1 energy= -495.679425407 PES full gradient norm 4.365706400149487E-02 projected grad norm 4.107679938109490E-02 C(x) = -1.955613947689228E-12 step = 1.48311322581062 NormedDistanceLastNode: 0.956365523853298 AbsDistanceLastNode : 0.363047257352481 Line search finished Iter because ProjGradient( 22 ) = 1.339708399455193E-02 1 3 -4.957D+02 4.108D-02 1.5D+00 2.4D-01 step = 8.06310445606089 Line search LOOP, ICALL= 3 lambda = 4.365705963236658E-02 L= 32 LA= 11 ITall = 63 + 3 energy= -495.686570178 PES full gradient norm 3.057762591007050E-02 projected grad norm 2.795885112977968E-02 C(x) = -2.447145177469912E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.923099387356513 AbsDistanceLastNode : 0.376130550206197 Line search finished Iter because ProjGradient( 31 ) = -1.236961888563758E-02 step = 3.55696302010849 Line search LOOP, ICALL= 4 lambda = 3.057762280948317E-02 L= 32 LA= 11 ITall = 63 + 4 energy= -495.68961522 PES full gradient norm 2.807765553597098E-02 projected grad norm 2.273110877729561E-02 C(x) = -5.052185969925405E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.904448949242388 AbsDistanceLastNode : 0.383886653583097 Line search finished Iter because ProjGradient( 32 ) = -1.405320057396933E-02 step = 2.49659097239322 Line search LOOP, ICALL= 5 lambda = 2.807765263979245E-02 L= 32 LA= 11 ITall = 63 + 5 energy= -495.691666451 PES full gradient norm 2.194460986080206E-02 projected grad norm 1.846236389011140E-02 C(x) = -1.199761102098351E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.86343689017772 AbsDistanceLastNode : 0.402120739119618 Line search finished Iter because ProjGradient( 32 ) = -1.013569063438368E-02 step = 2.81314897582612 Line search LOOP, ICALL= 6 lambda = 2.194460745638310E-02 L= 32 LA= 11 ITall = 63 + 6 energy= -495.693128243 PES full gradient norm 1.943557483198042E-02 projected grad norm 1.624081613737113E-02 C(x) = -1.417546761396660E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.83314245470427 AbsDistanceLastNode : 0.416742513241211 finish = true 5 0 -4.957D+02 1.624D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 6 under succsessful IFLAG= 0 f(x*) = -4.95693128D+02 f(x*) = -4.95693128D+02 0.3349934202 -0.2056140975 -0.0234880584 0.1130879805 -0.0977131600 1.0444640243 1.0588748967 0.0489047130 1.5692742591 -0.5475488684 -1.3553604070 1.5737987932 -0.5131438520 0.7896977721 1.1794720555 0.1396589358 -2.3346684889 1.9726425381 -1.9133926865 -1.3336396673 1.5966908816 -2.8409139235 -2.4059421121 1.9950129548 -2.3557550396 -0.4851904944 1.2770258634 -2.8010705180 -3.6375869074 1.1220595237 -3.8612845013 -2.0384968305 1.9275232924 -2.8080715165 -2.9557989400 3.3904584506 -3.9063148486 -3.3938362081 3.8184753722 -1.6147400889 -3.0624437814 4.0035764757 -1.5674002088 -3.2894835814 5.4329310237 -0.7685535269 -2.8981570367 3.4567608272 -2.5809576969 -3.5334328279 5.7557223990 -1.2368166252 -2.3754861630 5.9421552594 -0.8958987574 -4.1101400830 5.6933714727 -3.0449778841 -3.3541980865 0.1001783174 -3.5598581505 -4.3169957896 1.5191576752 -1.8166514590 -4.0997369460 1.1745952970 C(x)= -1.417546619641998E-10 new step: finish is T energy= -495.693128243 istatus = 1 at the end of frame of CGFAM L= 32 LA= 11 ITall = 70 + 0 istatus = 1 Projector direction Rs h -0.04757902 0.03361038 -0.00919165 c -0.01270296 0.02122580 0.00285479 h 0.00812502 -0.00815905 -0.01897064 c -0.02709311 0.02854730 0.00289058 h 0.00568701 0.03379887 0.03722650 o -0.03182203 0.04090592 0.06655168 n -0.03763659 0.02041919 -0.07101241 c -0.04814650 0.01807542 -0.08545290 h -0.03387446 0.01194275 -0.10902443 c 0.15333825 -0.14402521 -0.10452343 h -0.15701745 0.37727986 -0.30503973 c -0.11643399 0.08222985 -0.01850452 o -0.13920429 0.14456022 -0.04101380 n -0.13584446 0.09580355 0.01865270 c -0.19066858 0.08445419 0.02150729 h -0.11337767 0.08096517 0.04425871 h -0.21933893 0.11747191 -0.01839390 h -0.17584946 0.07535904 0.02939289 h -0.22529810 0.05805215 0.04909565 h 0.20568687 -0.23824842 -0.26569412 h 0.13032889 -0.12834761 -0.11325714 h 0.27401110 -0.17931620 0.05997527 old c. o. m.: ( -1.68121522358636 -2.29296905107273 2.5237208499 ) 32 11 8.999999999999999E-03 70 0 predictor step to LA+1 = 12 being node = 11 energy before predictor -495.693128243 Predictor: go with LA one step further 32 12 8.999999999999999E-03 70 0 Distance of Predictor Point 0.348847288366218 guess point of predictor 1 0.349478828761905 -0.21558656904762 -2.003229371428571E-02 6 0.116908076666667 -0.10448586666667 1.0438702612381 1 1.05576933019048 5.174910761904762E-02 1.57521719914286 6 -0.53862192228571 -1.36472857809524 1.57291385066667 1 -0.51531252571429 0.778303116285714 1.16841543380952 8 0.149413034095238 -2.34714970371429 1.95196470295238 7 -1.90004432047619 -1.34157873076191 1.61841422057143 6 -2.82308145095238 -2.41347953533333 2.02090633790476 1 -2.34355222819048 -0.49084747085714 1.31078306038095 6 -2.85200258857143 -3.58513595942857 1.16373364161905 1 -3.80038757266667 -2.19168474333333 2.03025742133333 6 -2.77095634904762 -2.98155918095238 3.39185885771429 8 -3.86252352247619 -3.44028315057143 3.82591644971429 7 -1.57240570371429 -3.094142268 3.99474321495238 6 -1.50893167504762 -3.31457122038095 5.42315597495238 1 -0.73292216847619 -2.92591098733333 3.44090145447619 1 -2.51282099704762 -3.568339598 5.75819333238095 1 -1.18347030971429 -2.3972921552381 5.929289628 1 -0.82717414990476 -4.12626479333333 5.67603254542857 1 -3.10888050866667 -3.27055746333333 0.202840921333333 1 -3.60239200047619 -4.27130394247619 1.56187064304762 1 -1.9149086752381 -4.02916594857143 1.16156794952381 Node 12 ITall 70 32 12 8.999999999999999E-03 70 0 L= 32 LA= 12 ITall = 70 + 0 energy= -495.666861604 PES full gradient norm 0.110963959966908 projected grad norm 9.533935848589914E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 9.534D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 10.48884758527963 Line search LOOP, ICALL= 1 lambda = 0.110963948870513 L= 32 LA= 12 ITall = 70 + 1 energy= -495.677289112 PES full gradient norm 5.086147913234051E-02 projected RS 3.280507702341680E-10 projected grad norm 4.986966994807088E-02 C(x) = 4.032085212588021E-12 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 12 ITall = 70 + 1 energy= -495.678177961 PES full gradient norm 4.527616916221996E-02 projected grad norm 4.252010339997776E-02 C(x) = 2.001100457213467E-12 step = 1.48112408840609 NormedDistanceLastNode: 0.955088154276802 AbsDistanceLastNode : 0.365251403029249 Line search finished Iter because ProjGradient( 22 ) = 1.355467527247055E-02 1 3 -4.957D+02 4.252D-02 1.5D+00 2.5D-01 step = 7.93894840336928 Line search LOOP, ICALL= 3 lambda = 4.527616463810542E-02 L= 32 LA= 12 ITall = 70 + 3 energy= -495.685673887 PES full gradient norm 3.193149236830700E-02 projected grad norm 2.930193393274215E-02 C(x) = 3.179042576059721E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.920027539161443 AbsDistanceLastNode : 0.379170485140232 Line search finished Iter because ProjGradient( 31 ) = -1.430459943075590E-02 step = 3.45635542442795 Line search LOOP, ICALL= 4 lambda = 3.193148923079133E-02 L= 32 LA= 12 ITall = 70 + 4 energy= -495.688918827 PES full gradient norm 2.907251538405645E-02 projected grad norm 2.349887865875699E-02 C(x) = 4.359351334776163E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.901068301576858 AbsDistanceLastNode : 0.387148552174946 Line search finished Iter because ProjGradient( 32 ) = -1.497343841416140E-02 step = 2.54847480185595 Line search LOOP, ICALL= 5 lambda = 2.907251255309385E-02 L= 32 LA= 12 ITall = 70 + 5 energy= -495.691097278 PES full gradient norm 2.257713544862101E-02 projected grad norm 1.892436494648749E-02 C(x) = 4.003632538343571E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.857954839599751 AbsDistanceLastNode : 0.406603322534973 Line search finished Iter because ProjGradient( 32 ) = -1.070728244813326E-02 step = 2.88101615790449 Line search LOOP, ICALL= 6 lambda = 2.257713326097125E-02 L= 32 LA= 12 ITall = 70 + 6 energy= -495.692608012 PES full gradient norm 1.988149836244184E-02 projected grad norm 1.657484018012224E-02 C(x) = 6.719562233026277E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.826646572253043 AbsDistanceLastNode : 0.422002945485429 Line search finished Iter because ProjGradient( 32 ) = -9.022806027173721E-03 step = 2.28129778554298 Line search LOOP, ICALL= 7 lambda = 1.988149649188455E-02 L= 32 LA= 12 ITall = 70 + 7 energy= -495.693792207 PES full gradient norm 1.728086256435928E-02 projected grad norm 1.460863367756420E-02 C(x) = 6.561463178345051E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.797837119312681 AbsDistanceLastNode : 0.437241236239726 finish = true 6 0 -4.957D+02 1.461D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 7 under succsessful IFLAG= 0 f(x*) = -4.95693792D+02 f(x*) = -4.95693792D+02 0.3617217620 -0.2286495775 -0.0209664865 0.1192631406 -0.1093437860 1.0411641217 1.0558843863 0.0507740303 1.5791950036 -0.5374732848 -1.3687924473 1.5730688427 -0.5144402482 0.7754868059 1.1550223714 0.1549169447 -2.3584250189 1.9356762525 -1.9016070317 -1.3367766541 1.6420958951 -2.8303446630 -2.4073653313 2.0490962436 -2.3467968047 -0.4816085165 1.3417057180 -2.8738337139 -3.5996545376 1.1188911080 -3.8411195703 -2.0023907923 2.0560585859 -2.7448111434 -3.0058500970 3.4262623425 -3.8267596476 -3.4646405350 3.8745414675 -1.5372697858 -3.1039898207 4.0126028486 -1.4547749928 -3.3448245126 5.4393402610 -0.7059387864 -2.9265856108 3.4474058188 -2.4562724780 -3.6097982964 5.7826832948 -1.1292044260 -2.4296144378 5.9498690361 -0.7628294311 -4.1553023764 5.6772218150 -3.1720417006 -3.2675260508 0.1256645819 -3.6240706634 -4.2798919768 1.5289472215 -1.9007000337 -4.0891943440 1.0883608759 C(x)= 6.561462522198797E-11 new step: finish is T energy= -495.693792207 istatus = 1 at the end of frame of CGFAM L= 32 LA= 12 ITall = 78 + 0 istatus = 1 Projector direction Rs h -0.04554349 0.03209376 -0.00949717 c -0.01204040 0.02070341 0.00248151 h 0.00850865 -0.00810113 -0.01832608 c -0.02650879 0.02803871 0.00271830 h 0.00587096 0.03348898 0.03550401 o -0.03036139 0.03923025 0.06423905 n -0.03792050 0.02129374 -0.06845562 c -0.04928421 0.01948856 -0.08204737 h -0.03429927 0.01351081 -0.10534365 c 0.15152324 -0.14648900 -0.10908286 h -0.16320667 0.39655829 -0.30242090 c -0.11351766 0.07990192 -0.01372655 o -0.13516786 0.14078802 -0.03467317 n -0.13132504 0.09421533 0.02076710 c -0.18335858 0.08048794 0.02369189 h -0.10984698 0.08049842 0.04449597 h -0.21182997 0.11196409 -0.01456712 h -0.16859068 0.07138367 0.03173621 h -0.21620323 0.05428472 0.04951162 h 0.19928021 -0.23981223 -0.27513537 h 0.12792771 -0.12932552 -0.11583525 h 0.27734077 -0.18703011 0.05382562 old c. o. m.: ( -1.65765918962727 -2.30654381289091 2.53745032816364 ) 32 12 8.999999999999999E-03 78 0 predictor step to LA+1 = 13 being node = 12 energy before predictor -495.693792207 Predictor: go with LA one step further 32 13 8.999999999999999E-03 78 0 Distance of Predictor Point 0.350879959599188 guess point of predictor 1 0.3755950239 -0.237968898625 -1.746401217500000E-02 6 0.12296548357 -0.1158735967 1.040705665615 1 1.052773066985 5.366717878500001E-02 1.58493905342 6 -0.52860377056 -1.377957424935 1.572176150565 1 -0.51665253579 0.764232965605 1.14463540283 8 0.164395847465 -2.370342467955 1.915812839875 7 -1.888180530115 -1.344955821395 1.662635150345 6 -2.81214902985 -2.415208464735 2.07358013142 1 -2.334431764465 -0.487727440675 1.3739167821 6 -2.923674228205 -3.54647766072 1.1628073526 1 -3.778186041785 -2.165043402685 2.157502656605 6 -2.70900323623 -3.03039579215 3.425942575375 8 -3.78475651522 -3.50986960825 3.879551294125 7 -1.49669219651 -3.135195929665 4.00287660617 6 -1.39901429316 -3.36839948697 5.42875599795 1 -0.67165659708 -2.95430583026 3.43122122786 1 -2.3909632041 -3.64263213158 5.78392973006 1 -1.0785714047 -2.44980431591 5.935974434295 1 -0.697322059545 -4.16997520758 5.65982342425 1 -3.23278626557 -3.18403699826 0.232186002805 1 -3.66552058023 -4.23377072796 1.573306360425 1 -1.999667682015 -4.0156219268 1.078993882105 Node 13 ITall 78 32 13 8.999999999999999E-03 78 0 L= 32 LA= 13 ITall = 78 + 0 energy= -495.668660343 PES full gradient norm 0.109601206073724 projected grad norm 9.488995909616058E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 9.489D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 10.53852282630112 Line search LOOP, ICALL= 1 lambda = 0.109601195113605 L= 32 LA= 13 ITall = 78 + 1 energy= -495.67858556 PES full gradient norm 4.996552496142184E-02 projected RS 3.700317166364089E-10 projected grad norm 4.909410955284121E-02 C(x) = 2.272729704086429E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 13 ITall = 78 + 1 energy= -495.679613353 PES full gradient norm 4.364439095779230E-02 projected grad norm 4.092344318364104E-02 C(x) = 1.822407871311660E-11 step = 1.45700800495442 NormedDistanceLastNode: 0.959415365613328 AbsDistanceLastNode : 0.365722680890023 Line search finished Iter because ProjGradient( 22 ) = 1.277825546861233E-02 1 3 -4.957D+02 4.092D-02 1.5D+00 2.4D-01 step = 8.45251717044216 Line search LOOP, ICALL= 3 lambda = 4.364438662524577E-02 L= 32 LA= 13 ITall = 78 + 3 energy= -495.686461832 PES full gradient norm 3.089435447782729E-02 projected grad norm 2.840822143289707E-02 C(x) = 3.390383091460281E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.929337378917663 AbsDistanceLastNode : 0.377559288541514 Line search finished Iter because ProjGradient( 31 ) = -1.478792523803773E-02 step = 3.36562988082864 Line search LOOP, ICALL= 4 lambda = 3.089435144772385E-02 L= 32 LA= 13 ITall = 78 + 4 energy= -495.689475614 PES full gradient norm 2.802690635251608E-02 projected grad norm 2.261844603382877E-02 C(x) = 3.528807584682325E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.913789315864692 AbsDistanceLastNode : 0.383983434154251 Line search finished Iter because ProjGradient( 32 ) = -1.464372003699726E-02 step = 2.56488444302927 Line search LOOP, ICALL= 5 lambda = 2.802690361157985E-02 L= 32 LA= 13 ITall = 78 + 5 energy= -495.691501606 PES full gradient norm 2.167218391886528E-02 projected grad norm 1.809500469971885E-02 C(x) = 6.789363038786633E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.873266140814996 AbsDistanceLastNode : 0.401801859936675 Line search finished Iter because ProjGradient( 32 ) = -1.040179517299082E-02 step = 2.94292356446719 Line search LOOP, ICALL= 6 lambda = 2.167218187046096E-02 L= 32 LA= 13 ITall = 78 + 6 energy= -495.692870083 PES full gradient norm 1.898491313920172E-02 projected grad norm 1.580267583050982E-02 C(x) = 5.216560430149064E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.843770189409141 AbsDistanceLastNode : 0.415847779411234 finish = true 5 0 -4.957D+02 1.580D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 6 under succsessful IFLAG= 0 f(x*) = -4.95692870D+02 f(x*) = -4.95692870D+02 0.3852804678 -0.2493246992 -0.0178218098 0.1243672012 -0.1202810544 1.0386492938 1.0522456662 0.0529340825 1.5884391127 -0.5275644177 -1.3818104629 1.5725024984 -0.5167795395 0.7612187461 1.1335548113 0.1686281818 -2.3800960361 1.9022622117 -1.8892997676 -1.3417533849 1.6832583875 -2.8157134358 -2.4109013260 2.1024605455 -2.3367693723 -0.4822787922 1.4014815947 -2.9457839967 -3.5565670828 1.1259215463 -3.8178831482 -1.9954295895 2.1842786214 -2.6831899457 -3.0551422002 3.4544973043 -3.7518178319 -3.5315594364 3.9171760100 -1.4653648516 -3.1447411700 4.0171137630 -1.3530050635 -3.3939603640 5.4402428522 -0.6479430412 -2.9558831744 3.4361170398 -2.3428833258 -3.6774185093 5.8018004393 -1.0324322950 -2.4768039857 5.9508128282 -0.6432009759 -4.1940954472 5.6590506884 -3.2955295370 -3.1688055509 0.1702365472 -3.6888408759 -4.2367064591 1.5502400317 -1.9894138400 -4.0656958825 1.0116883361 C(x)= 5.216559908493073E-11 new step: finish is T energy= -495.692870083 istatus = 1 at the end of frame of CGFAM L= 32 LA= 13 ITall = 85 + 0 istatus = 1 Projector direction Rs h -0.04335353 0.03027465 -0.00974846 c -0.01140755 0.02004689 0.00205226 h 0.00877450 -0.00812240 -0.01765088 c -0.02601326 0.02744314 0.00260370 h 0.00611091 0.03309002 0.03347564 o -0.02902955 0.03742182 0.06159197 n -0.03811095 0.02215232 -0.06523343 c -0.05039656 0.02063147 -0.07830951 h -0.03466763 0.01514105 -0.10092718 c 0.14884134 -0.14868358 -0.11463958 h -0.16887592 0.41884247 -0.29863293 c -0.11002079 0.07693529 -0.00857673 o -0.13026136 0.13674315 -0.02731702 n -0.12616427 0.09252056 0.02324023 c -0.17501087 0.07593093 0.02617414 h -0.10582884 0.08009634 0.04505906 h -0.20309469 0.10562814 -0.01034707 h -0.16028812 0.06665385 0.03465374 h -0.20598180 0.04996928 0.04980788 h 0.19144716 -0.24083772 -0.28538582 h 0.12515820 -0.13053763 -0.11959494 h 0.27963590 -0.19512484 0.04540567 old c. o. m.: ( -1.63694971565 -2.31841371723182 2.55108921153182 ) 32 13 8.999999999999999E-03 85 0 predictor step to LA+1 = 14 being node = 13 energy before predictor -495.692870083 Predictor: go with LA one step further 32 14 8.999999999999999E-03 85 0 Distance of Predictor Point 0.352847286589252 guess point of predictor 1 0.398643969494737 -0.25804634661053 -1.430050402105263E-02 6 0.127995769557895 -0.12657889364211 1.03829906781053 1 1.04916210482105 5.586581500000000E-02 1.59399894887368 6 -0.51874960624211 -1.39077264906316 1.57159263006316 1 -0.51898514268421 0.750123548936842 1.1237510317579 8 0.177884330126316 -2.39150013946316 1.88311199003158 7 -1.87581435877895 -1.35010110148421 1.70271220921053 6 -2.79733020233684 -2.41897115094737 2.12542441152632 1 -2.32428130007369 -0.48868448734737 1.43224187918947 6 -2.99446083897895 -3.50285918370526 1.17177914912632 1 -3.75286029829474 -2.16700924268421 2.2843134308 6 -2.64874063276842 -3.07838545282105 3.45267465670526 8 -3.71154831443158 -3.57564693974737 3.92020558842105 7 -1.42643606993684 -3.17544489789474 4.00663819652632 6 -1.29966590226316 -3.41619002905263 5.42905401787369 1 -0.61490893376842 -2.98352037574737 3.41967477454737 1 -2.28010457181053 -3.70842148249474 5.80210631091579 1 -0.98422764789474 -2.4955728285579 5.93613725829474 1 -0.58054208243158 -4.20749879208421 5.6416929679579 1 -3.35297182452632 -3.08611815348421 0.280018465768421 1 -3.72906340874737 -4.19043069809474 1.59581318792632 1 -2.08892116421053 -3.98948799394737 1.00586373946316 Node 14 ITall 85 32 14 8.999999999999999E-03 85 0 L= 32 LA= 14 ITall = 85 + 0 energy= -495.666898001 PES full gradient norm 0.110657739689236 projected grad norm 9.591663203140961E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 9.592D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 10.42572053330415 Line search LOOP, ICALL= 1 lambda = 0.110657728623464 L= 32 LA= 14 ITall = 85 + 1 energy= -495.677178388 PES full gradient norm 5.120952243479192E-02 projected RS 3.068820542694796E-10 projected grad norm 5.004366335335093E-02 C(x) = 5.347062874937192E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 14 ITall = 85 + 1 energy= -495.678166177 PES full gradient norm 4.529900259310481E-02 projected grad norm 4.220901999314097E-02 C(x) = 1.904715512916766E-11 step = 1.4644278767308 NormedDistanceLastNode: 0.958664264210026 AbsDistanceLastNode : 0.368061374312321 Line search finished Iter because ProjGradient( 22 ) = 1.259605384829696E-02 1 3 -4.957D+02 4.221D-02 1.5D+00 2.5D-01 step = 8.15159450739951 Line search LOOP, ICALL= 3 lambda = 4.529899809653752E-02 L= 32 LA= 14 ITall = 85 + 3 energy= -495.685314913 PES full gradient norm 3.252310647976994E-02 projected grad norm 2.980926296717386E-02 C(x) = 2.817476460470481E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.926384950758267 AbsDistanceLastNode : 0.38088624637138 Line search finished Iter because ProjGradient( 31 ) = -1.641703190206249E-02 step = 3.2549838127339 Line search LOOP, ICALL= 4 lambda = 3.252310327676545E-02 L= 32 LA= 14 ITall = 85 + 4 energy= -495.688531528 PES full gradient norm 2.926722378910546E-02 projected grad norm 2.345804428635009E-02 C(x) = 5.623020061726325E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.909655934083488 AbsDistanceLastNode : 0.387890930371118 Line search finished Iter because ProjGradient( 32 ) = -1.564425658884329E-02 step = 2.62187194140378 Line search LOOP, ICALL= 5 lambda = 2.926722096078622E-02 L= 32 LA= 14 ITall = 85 + 5 energy= -495.690681697 PES full gradient norm 2.260661539743793E-02 projected grad norm 1.869006523878687E-02 C(x) = 8.660327446494143E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.866921575923872 AbsDistanceLastNode : 0.407011771754816 Line search finished Iter because ProjGradient( 32 ) = -1.115548579262004E-02 step = 2.97129288765624 Line search LOOP, ICALL= 6 lambda = 2.260661328833235E-02 L= 32 LA= 14 ITall = 85 + 6 energy= -495.692111523 PES full gradient norm 1.973307141039109E-02 projected grad norm 1.625994429808158E-02 C(x) = 1.000419603928993E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.836051026183448 AbsDistanceLastNode : 0.422040372583467 Line search finished Iter because ProjGradient( 32 ) = -9.355736019159259E-03 step = 2.31217965948687 Line search LOOP, ICALL= 7 lambda = 1.973306961215757E-02 L= 32 LA= 14 ITall = 85 + 7 energy= -495.693220756 PES full gradient norm 1.713446330218142E-02 projected grad norm 1.426701120800332E-02 C(x) = 8.327629905102718E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.808018135258818 AbsDistanceLastNode : 0.436682385199474 finish = true 6 0 -4.957D+02 1.427D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 7 under succsessful IFLAG= 0 f(x*) = -4.95693221D+02 f(x*) = -4.95693221D+02 0.4084144469 -0.2709431474 -0.0140515245 0.1287022579 -0.1318863851 1.0361445732 1.0473727651 0.0548248261 1.5976575731 -0.5184947626 -1.3954081703 1.5725476831 -0.5195929369 0.7460927448 1.1114318939 0.1810367321 -2.4017739772 1.8684790963 -1.8754842452 -1.3477774533 1.7273957747 -2.8014621219 -2.4159042445 2.1550433394 -2.3260519135 -0.4830654798 1.4636572487 -3.0236612574 -3.5086600492 1.1318683301 -3.7830296652 -1.9702172824 2.3148189779 -2.6195098686 -3.1083245251 3.4813484018 -3.6724654999 -3.6018520808 3.9621383440 -1.3905618526 -3.1865687862 4.0218089284 -1.2477901015 -3.4451446108 5.4417145193 -0.5870473728 -2.9846679142 3.4260946967 -2.2257754558 -3.7472003743 5.8202312908 -0.9323804214 -2.5264490753 5.9530330273 -0.5208429190 -4.2348655060 5.6413586362 -3.4252189463 -3.0665242621 0.2202144476 -3.7558061003 -4.1927805117 1.5671392289 -2.0920954238 -4.0361127275 0.9256607149 C(x)= 8.327629072339810E-11 new step: finish is T energy= -495.693220756 istatus = 1 at the end of frame of CGFAM L= 32 LA= 14 ITall = 93 + 0 istatus = 1 Projector direction Rs h -0.04152364 0.02858693 -0.00990624 c -0.01095063 0.01941453 0.00170207 h 0.00890237 -0.00815370 -0.01703594 c -0.02558984 0.02685465 0.00253676 h 0.00621669 0.03266374 0.03169473 o -0.02796094 0.03577845 0.05927475 n -0.03826421 0.02275799 -0.06227177 c -0.05111828 0.02160666 -0.07422555 h -0.03498038 0.01621620 -0.09676784 c 0.14600105 -0.15035504 -0.11946235 h -0.17456615 0.43912600 -0.29449599 c -0.10639374 0.07384389 -0.00401438 o -0.12553151 0.13314405 -0.02133047 n -0.12135506 0.09086637 0.02532128 c -0.16760495 0.07191582 0.02802100 h -0.10214028 0.07955903 0.04546222 h -0.19531956 0.10006318 -0.00708314 h -0.15292169 0.06250871 0.03688041 h -0.19700485 0.04622283 0.04970349 h 0.18318223 -0.23976286 -0.29429096 h 0.12192685 -0.13097951 -0.12244030 h 0.28166255 -0.20229768 0.03734398 old c. o. m.: ( -1.61598839375909 -2.32978222692273 2.56480614553636 ) 32 14 8.999999999999999E-03 93 0 predictor step to LA+1 = 15 being node = 14 energy before predictor -495.693220756 Predictor: go with LA one step further 32 15 8.999999999999999E-03 93 0 Distance of Predictor Point 0.355230160753481 guess point of predictor 1 0.421235144294444 -0.27894830587778 -1.054405091666667E-02 6 0.132291576905556 -0.13788936370556 1.03591404135556 1 1.04438861148333 5.781439131666667E-02 1.60301415237222 6 -0.50969410912222 -1.40411282750556 1.57158475626111 1 -0.52176477373889 0.7352214812 1.10231251090556 8 0.190117746983333 -2.4126073118 1.85014181317222 7 -1.86201717602222 -1.35625426145 1.74547828721667 6 -2.78284933735 -2.42414445313889 2.17636170943333 1 -2.31346547386111 -0.48978334203333 1.49267223488333 6 -3.07071585421111 -3.4546298798 1.17994320065 1 -3.71633073935556 -2.15272982226667 2.41315903468333 6 -2.58668448701111 -3.12990449592778 3.47793276836667 8 -3.63436724990556 -3.64448374297778 3.96283832488889 7 -1.35362608301111 -3.2166545203 4.01049054348889 6 -1.19733292919444 -3.46576568797778 5.42982232378333 1 -0.55556112986667 -3.01224136341111 3.40929576910556 1 -2.16601498603333 -3.77604896461667 5.81953021908889 1 -0.88705617576667 -2.54350257111667 5.93741880356111 1 -0.46150064572222 -4.24674847788889 5.62401948974445 1 -3.47864750483889 -2.98492541420556 0.333318811622222 1 -3.79454292806111 -4.14637420549444 1.61430538285 1 -2.19142640025556 -3.95731457597222 0.92429184185 Node 15 ITall 93 32 15 8.999999999999999E-03 93 0 L= 32 LA= 15 ITall = 93 + 0 energy= -495.668194787 PES full gradient norm 0.109028249605148 projected grad norm 9.525277962925495E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 9.525D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 10.49838129510953 Line search LOOP, ICALL= 1 lambda = 0.109028238702324 L= 32 LA= 15 ITall = 93 + 1 energy= -495.677997999 PES full gradient norm 5.044992222789194E-02 projected RS 3.612609336396576E-10 projected grad norm 4.929996097453559E-02 C(x) = -3.939142284928310E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 15 ITall = 93 + 1 energy= -495.679096464 PES full gradient norm 4.399098241321939E-02 projected grad norm 4.081944429130161E-02 C(x) = -1.047251662559395E-11 step = 1.44464849144393 NormedDistanceLastNode: 0.963319944414432 AbsDistanceLastNode : 0.36875615709318 Line search finished Iter because ProjGradient( 22 ) = 1.167615767414845E-02 1 3 -4.957D+02 4.082D-02 1.4D+00 2.5D-01 step = 8.58062441155291 Line search LOOP, ICALL= 3 lambda = 4.399097799579469E-02 L= 32 LA= 15 ITall = 93 + 3 energy= -495.68565349 PES full gradient norm 3.183823849606714E-02 projected grad norm 2.916772021309915E-02 C(x) = -3.721702850414954E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.935901870716631 AbsDistanceLastNode : 0.379559195112493 Line search finished Iter because ProjGradient( 31 ) = -1.673298452876857E-02 step = 3.14218455496959 Line search LOOP, ICALL= 4 lambda = 3.183823530573063E-02 L= 32 LA= 15 ITall = 93 + 4 energy= -495.688671586 PES full gradient norm 2.845427863688879E-02 projected grad norm 2.271197993604984E-02 C(x) = 9.647461648998323E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.922429311044459 AbsDistanceLastNode : 0.385102854495438 Line search finished Iter because ProjGradient( 32 ) = -1.546378517357287E-02 step = 2.66061529332932 Line search LOOP, ICALL= 5 lambda = 2.845427580834426E-02 L= 32 LA= 15 ITall = 93 + 5 energy= -495.690682647 PES full gradient norm 2.192314141584713E-02 projected grad norm 1.797780354615832E-02 C(x) = -3.555528180904100E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.882159759642653 AbsDistanceLastNode : 0.402682345086086 Line search finished Iter because ProjGradient( 32 ) = -1.103055987897907E-02 step = 3.02988206559185 Line search LOOP, ICALL= 6 lambda = 2.192313916131147E-02 L= 32 LA= 15 ITall = 93 + 6 energy= -495.691984307 PES full gradient norm 1.902621345828738E-02 projected grad norm 1.557561869411132E-02 C(x) = -7.373866274529295E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.852880960661975 AbsDistanceLastNode : 0.416506144629802 Line search finished Iter because ProjGradient( 32 ) = -9.174735038248762E-03 step = 2.33142095671187 Line search LOOP, ICALL= 7 lambda = 1.902621154276196E-02 L= 32 LA= 15 ITall = 93 + 7 energy= -495.69298926 PES full gradient norm 1.654569316692635E-02 projected grad norm 1.365602889122487E-02 C(x) = 2.097896075609063E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.826387657894344 AbsDistanceLastNode : 0.429858986106613 finish = true 6 0 -4.957D+02 1.366D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 7 under succsessful IFLAG= 0 f(x*) = -4.95692989D+02 f(x*) = -4.95692989D+02 0.4295098808 -0.2913565234 -0.0098320854 0.1323212952 -0.1431500501 1.0341168214 1.0419425716 0.0569365291 1.6063843498 -0.5094748612 -1.4088224746 1.5728399727 -0.5231082537 0.7307710085 1.0909392835 0.1923794986 -2.4222126279 1.8368101543 -1.8607976759 -1.3551926407 1.7692333176 -2.7850290043 -2.4228829861 2.2056429882 -2.3140806339 -0.4863077798 1.5233714754 -3.1020995893 -3.4561487429 1.1446058940 -3.7424399054 -1.9585004053 2.4436713107 -2.5571679942 -3.1619036144 3.5026165032 -3.5951250002 -3.6709495764 3.9998712561 -1.3191324221 -3.2276199547 4.0237535792 -1.1483930622 -3.4932575121 5.4401885775 -0.5288116938 -3.0133247399 3.4152283539 -2.1144879462 -3.8125983185 5.8346129609 -0.8378435871 -2.5730095035 5.9520647303 -0.4058070213 -4.2726072484 5.6224326965 -3.5518055287 -2.9580655337 0.2848997918 -3.8230414155 -4.1457550625 1.5899329863 -2.2019965914 -3.9944826702 0.8459465850 C(x)= 2.097895865819476E-11 new step: finish is T energy= -495.69298926 istatus = 1 at the end of frame of CGFAM L= 32 LA= 15 ITall = 101 + 0 istatus = 1 Projector direction Rs h -0.03953848 0.02655986 -0.00998197 c -0.01055159 0.01860981 0.00130659 h 0.00886719 -0.00824541 -0.01637041 c -0.02527792 0.02611998 0.00254415 h 0.00630497 0.03207319 0.02960263 o -0.02701466 0.03396446 0.05661028 n -0.03826523 0.02331044 -0.05853642 c -0.05185715 0.02235275 -0.06977853 h -0.03524009 0.01743880 -0.09180081 c 0.14204435 -0.15155290 -0.12516031 h -0.17935914 0.46355628 -0.28911332 c -0.10205173 0.06995468 0.00091133 o -0.11970798 0.12890184 -0.01427789 n -0.11564522 0.08893671 0.02771957 c -0.15891674 0.06718815 0.03016491 h -0.09770347 0.07900200 0.04612572 h -0.18612996 0.09357569 -0.00355231 h -0.14430297 0.05754070 0.03959930 h -0.18669454 0.04181724 0.04958502 h 0.17312065 -0.23794192 -0.30358366 h 0.11813133 -0.13144452 -0.12642255 h 0.28205557 -0.20967974 0.02669572 old c. o. m.: ( -1.5965676791 -2.34002001943182 2.57860597740455 ) 32 15 8.999999999999999E-03 101 0 predictor step to LA+1 = 16 being node = 15 energy before predictor -495.69298926 Predictor: go with LA one step further 32 16 8.999999999999999E-03 101 0 Distance of Predictor Point 0.357842879222467 guess point of predictor 1 0.441843828988235 -0.29863178672941 -6.366492141176469E-03 6 0.135908866070588 -0.14884357656471 1.03399200837647 1 1.03910230268235 5.997773327058824E-02 1.61154268216471 6 -0.50068710465882 -1.41725009374118 1.5718032096 1 -0.52520106230588 0.720161537411765 1.08248891388235 8 0.201327469270588 -2.43248094390588 1.8192570864 7 -1.84740234202353 -1.36373189712941 1.78591847538824 6 -2.76628800404706 -2.43119739868235 2.22523893007059 1 -2.30145800837647 -0.49323008687059 1.55058062390588 6 -3.14730808404706 -3.40202922861176 1.19475942964706 1 -3.67420514625882 -2.15243820498824 2.54021652771765 6 -2.52607887689412 -3.18160128414118 3.49774888536471 8 -3.55933511783529 -3.71202442484706 3.99839282927059 7 -1.28422569138824 -3.25706066324706 4.01165501571765 6 -1.1008147056 -3.51226142315294 5.42768660235294 1 -0.49889894710588 -3.04083446108235 3.39808045072941 1 -2.05775847877647 -3.83929694682353 5.83302466908235 1 -0.79541419962353 -2.58832729741177 5.93558898145882 1 -0.34974084357647 -4.28296911614118 5.60518689082353 1 -3.60093067407059 -2.87804667877647 0.400852333458824 1 -3.86010186164706 -4.09938517647059 1.63853281063529 1 -2.30070579190588 -3.91349816018824 0.849186256470588 Node 16 ITall 101 32 16 8.999999999999999E-03 101 0 L= 32 LA= 16 ITall = 101 + 0 energy= -495.668194709 PES full gradient norm 0.108038172862045 projected grad norm 9.481059759699359E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 9.481D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 10.54734413009171 Line search LOOP, ICALL= 1 lambda = 0.108038162058228 L= 32 LA= 16 ITall = 101 + 1 energy= -495.677764667 PES full gradient norm 5.040910658239887E-02 projected RS 3.205422054597973E-10 projected grad norm 4.904699317857433E-02 C(x) = 2.603043019848428E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 16 ITall = 101 + 1 energy= -495.678902834 PES full gradient norm 4.386926162042302E-02 projected grad norm 4.036027526962837E-02 C(x) = -2.900707452013762E-12 step = 1.43641296764872 NormedDistanceLastNode: 0.965871057363047 AbsDistanceLastNode : 0.370487216170888 Line search finished Iter because ProjGradient( 22 ) = 1.088676931041196E-02 1 3 -4.957D+02 4.036D-02 1.4D+00 2.5D-01 step = 8.70560008840623 Line search LOOP, ICALL= 3 lambda = 4.386925722842105E-02 L= 32 LA= 16 ITall = 101 + 3 energy= -495.685174763 PES full gradient norm 3.216304350832176E-02 projected grad norm 2.930339337617373E-02 C(x) = 7.963503988184240E-13 step = 1.75000000002308 NormedDistanceLastNode: 0.94053289985999 AbsDistanceLastNode : 0.380468221022078 Line search finished Iter because ProjGradient( 31 ) = -1.726614557325686E-02 step = 3.02271074906934 Line search LOOP, ICALL= 4 lambda = 3.216304029341134E-02 L= 32 LA= 16 ITall = 101 + 4 energy= -495.688140241 PES full gradient norm 2.853086347707406E-02 projected grad norm 2.254350384082766E-02 C(x) = 9.948086408459456E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.928502937075226 AbsDistanceLastNode : 0.38539768150833 Line search finished Iter because ProjGradient( 32 ) = -1.571560019491885E-02 step = 2.71753494465539 Line search LOOP, ICALL= 5 lambda = 2.853086064139715E-02 L= 32 LA= 16 ITall = 101 + 5 energy= -495.690099831 PES full gradient norm 2.199399892792990E-02 projected grad norm 1.777008465010284E-02 C(x) = -5.410697714522406E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.889107641138179 AbsDistanceLastNode : 0.402474191723715 Line search finished Iter because ProjGradient( 32 ) = -1.129260472749371E-02 step = 3.06448709759377 Line search LOOP, ICALL= 6 lambda = 2.199399671906150E-02 L= 32 LA= 16 ITall = 101 + 6 energy= -495.691343723 PES full gradient norm 1.901243007481067E-02 projected grad norm 1.533494085584421E-02 C(x) = -2.604392569660607E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.860335953755037 AbsDistanceLastNode : 0.415933889151813 Line search finished Iter because ProjGradient( 32 ) = -9.357468500134266E-03 step = 2.34991866768345 Line search LOOP, ICALL= 7 lambda = 1.901242812799098E-02 L= 32 LA= 16 ITall = 101 + 7 energy= -495.692297586 PES full gradient norm 1.654581228729344E-02 projected grad norm 1.341855243412552E-02 C(x) = -6.377108173125090E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.834465387373758 AbsDistanceLastNode : 0.428828906072037 finish = true 6 0 -4.957D+02 1.342D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 7 under succsessful IFLAG= 0 f(x*) = -4.95692298D+02 f(x*) = -4.95692298D+02 0.4490874647 -0.3105514384 -0.0052031358 0.1354180831 -0.1541943581 1.0325264842 1.0360532743 0.0593377772 1.6147637614 -0.5005231853 -1.4223302403 1.5733105865 -0.5272616932 0.7150836289 1.0719719201 0.2032311387 -2.4416508754 1.8067670786 -1.8453540770 -1.3640255091 1.8092913924 -2.7668815891 -2.4315595644 2.2547671816 -2.3011721891 -0.4914860999 1.5809106360 -3.1810364268 -3.3992558997 1.1647309572 -3.6958518020 -1.9556178737 2.5718855440 -2.4957871209 -3.2163448871 3.5189563773 -3.5193259395 -3.7402098555 4.0307565055 -1.2499841202 -3.2686702826 4.0228543790 -1.0534846303 -3.5389113083 5.4358535198 -0.4722902201 -3.0423596705 3.4028359174 -2.0079072385 -3.8742989213 5.8450091097 -0.7479007236 -2.6166695149 5.9474943496 -0.2964632011 -4.3078116473 5.6025016075 -3.6752616961 -2.8441094651 0.3657083968 -3.8900443302 -4.0955164099 1.6188121759 -2.3198581308 -3.9414646977 0.7724389907 C(x)= -6.377107535414337E-11 new step: finish is T energy= -495.692297586 istatus = 1 at the end of frame of CGFAM L= 32 LA= 16 ITall = 109 + 0 istatus = 1 Projector direction Rs h -0.03787333 0.02471791 -0.00997969 c -0.01028368 0.01784863 0.00099257 h 0.00873908 -0.00830879 -0.01575706 c -0.02498195 0.02539962 0.00257865 h 0.00625087 0.03144476 0.02778477 o -0.02623273 0.03232022 0.05427340 n -0.03821883 0.02365816 -0.05513383 c -0.05209969 0.02287059 -0.06508160 h -0.03539229 0.01815430 -0.08717733 c 0.13795442 -0.15221287 -0.12996445 h -0.18428043 0.48627171 -0.28350738 c -0.09763236 0.06587341 0.00516554 o -0.11412733 0.12494783 -0.00858609 n -0.11032756 0.08701704 0.02968867 c -0.15116784 0.06300081 0.03171013 h -0.09362154 0.07832624 0.04659881 h -0.17792047 0.08786513 -0.00086687 h -0.13661618 0.05319254 0.04159185 h -0.17758077 0.03798625 0.04919329 h 0.16279645 -0.23434330 -0.31113154 h 0.11399417 -0.13114954 -0.12915830 h 0.28201244 -0.21597981 0.01650742 old c. o. m.: ( -1.57829992513636 -2.34920986877727 2.5926792607 ) 32 16 8.999999999999999E-03 109 0 predictor step to LA+1 = 17 being node = 16 energy before predictor -495.692297586 Predictor: go with LA one step further 32 17 8.999999999999999E-03 109 0 Distance of Predictor Point 0.360677875390221 guess point of predictor 1 0.46096868565625 -0.3170817235 -1.810252312500000E-03 6 0.13903632790625 -0.15955346071875 1.0324932664375 1 1.03340356965625 6.241897862500000E-02 1.6197207763125 6 -0.49174567371875 -1.43044035028125 1.57217961234375 1 -0.529225712375 0.70479152709375 1.06417886259375 8 0.21206013003125 -2.4513460706875 1.7899946361875 7 -1.8320867596875 -1.37254641478125 1.824515742875 6 -2.74810348978125 -2.439851341625 2.27251760775 1 -2.28856742728125 -0.49851740615625 1.60622415875 6 -3.224136900125 -3.34530971846875 1.216761272375 1 -3.626264126875 -2.16185694409375 2.6664514475 6 -2.46659123834375 -3.23387108165625 3.51276329121875 8 -3.48603663078125 -3.77952311453125 4.02725534890625 7 -1.2172174876875 -3.2973853899375 4.0100558553125 6 -1.00886440340625 -3.55624960153125 5.4228411123125 1 -0.44404051884375 -3.06977406609375 3.3853907975625 1 -1.95429347359375 -3.89880992621875 5.84267179034375 1 -0.708440928375 -2.63021592021875 5.93027451525 1 -0.24372687603125 -4.31662085684375 5.58542363203125 1 -3.71974115259375 -2.76621168603125 0.4838574345 1 -3.9252333720625 -4.04938832178125 1.66864453990625 1 -2.417370310125 -3.85873227909375 0.78047536628125 Node 17 ITall 109 32 17 8.999999999999999E-03 109 0 L= 32 LA= 17 ITall = 109 + 0 energy= -495.667437767 PES full gradient norm 0.106529847265061 projected grad norm 9.381461023029124E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 9.381D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 10.65932052111155 Line search LOOP, ICALL= 1 lambda = 0.106529836612077 L= 32 LA= 17 ITall = 109 + 1 energy= -495.676923524 PES full gradient norm 5.045774542391627E-02 projected RS 3.060492527164929E-10 projected grad norm 4.872155422561428E-02 C(x) = 3.917477833011856E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 17 ITall = 109 + 1 energy= -495.677997267 PES full gradient norm 4.429508268481678E-02 projected grad norm 4.035467697088239E-02 C(x) = -7.543386499209853E-11 step = 1.44020952864915 NormedDistanceLastNode: 0.969333350797474 AbsDistanceLastNode : 0.372088585514457 Line search finished Iter because ProjGradient( 22 ) = 1.008459907193539E-02 1 3 -4.957D+02 4.035D-02 1.4D+00 2.5D-01 step = 8.54165471383864 Line search LOOP, ICALL= 3 lambda = 4.429507812329968E-02 L= 32 LA= 17 ITall = 109 + 3 energy= -495.684151476 PES full gradient norm 3.291084704301034E-02 projected grad norm 2.975804533076385E-02 C(x) = -2.577175549790117E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.94584322243735 AbsDistanceLastNode : 0.381329449568595 Line search finished Iter because ProjGradient( 31 ) = -1.763337082643690E-02 step = 2.93260703554247 Line search LOOP, ICALL= 4 lambda = 3.291084370682539E-02 L= 32 LA= 17 ITall = 109 + 4 energy= -495.687131797 PES full gradient norm 2.894956302458529E-02 projected grad norm 2.267603053789548E-02 C(x) = 6.011841740573287E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.934442270599376 AbsDistanceLastNode : 0.3859819774194 Line search finished Iter because ProjGradient( 32 ) = -1.619109101999119E-02 step = 2.77267607875141 Line search LOOP, ICALL= 5 lambda = 2.894956014015000E-02 L= 32 LA= 17 ITall = 109 + 5 energy= -495.689083908 PES full gradient norm 2.238789539085058E-02 projected grad norm 1.785231538362080E-02 C(x) = -2.799447262544219E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.895392090414783 AbsDistanceLastNode : 0.402815570129886 Line search finished Iter because ProjGradient( 32 ) = -1.174277746395076E-02 step = 3.06899840438523 Line search LOOP, ICALL= 6 lambda = 2.238789310307093E-02 L= 32 LA= 17 ITall = 109 + 6 energy= -495.690311807 PES full gradient norm 1.932224898132137E-02 projected grad norm 1.535292509536476E-02 C(x) = -1.842064998799908E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.866617143605311 AbsDistanceLastNode : 0.41619056125491 Line search finished Iter because ProjGradient( 32 ) = -9.742360898231760E-03 step = 2.36616424652794 Line search LOOP, ICALL= 7 lambda = 1.932224701686053E-02 L= 32 LA= 17 ITall = 109 + 7 energy= -495.691245268 PES full gradient norm 1.680718716995640E-02 projected grad norm 1.339589599464834E-02 C(x) = -7.492414132691250E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.840774231345205 AbsDistanceLastNode : 0.428983027718572 finish = true 6 0 -4.957D+02 1.340D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 7 under succsessful IFLAG= 0 f(x*) = -4.95691245D+02 f(x*) = -4.95691245D+02 0.4673665018 -0.3285466248 -0.0002271619 0.1380811982 -0.1650301095 1.0313410223 1.0297407144 0.0619431817 1.6228916898 -0.4915872603 -1.4358997243 1.5739226210 -0.5319494472 0.6990927531 1.0544142571 0.2137677419 -2.4601626473 1.7781329491 -1.8291625131 -1.3741389189 1.8477166597 -2.7474253251 -2.4417127069 2.3021454923 -2.2874440109 -0.4983794091 1.6363096185 -3.2600129892 -3.3383515277 1.1923320915 -3.6428942344 -1.9593960204 2.6982441030 -2.4356410035 -3.2716734151 3.5305835360 -3.4450359790 -3.8100600567 4.0554267775 -1.1830401492 -3.3098642076 4.0191498158 -0.9626337219 -3.5823668143 5.4289707257 -0.4174304488 -3.0716708418 3.3889076485 -1.9056079940 -3.9326555077 5.8518762828 -0.6622332053 -2.6576101115 5.9395126321 -0.1921628073 -4.3407085598 5.5819231823 -3.7941751579 -2.7266745907 0.4622807517 -3.9563569643 -4.0426490806 1.6535068132 -2.4455264316 -3.8770545275 0.7063002040 C(x)= -7.492413383449911E-11 new step: finish is T energy= -495.691245268 istatus = 1 at the end of frame of CGFAM L= 32 LA= 17 ITall = 117 + 0 istatus = 1 Projector direction Rs h -0.03609124 0.02253513 -0.00987380 c -0.01010421 0.01689884 0.00064896 h 0.00840062 -0.00841585 -0.01507918 c -0.02477451 0.02450427 0.00271071 h 0.00611389 0.03060344 0.02567176 o -0.02556375 0.03049666 0.05162085 n -0.03791083 0.02386286 -0.05090365 c -0.05239641 0.02319682 -0.06001284 h -0.03543179 0.01891129 -0.08167940 c 0.13246228 -0.15209905 -0.13533443 h -0.18776256 0.51378672 -0.27683476 c -0.09240595 0.06074926 0.00961527 o -0.10724948 0.12001138 -0.00197050 n -0.10397701 0.08469364 0.03186212 c -0.14204079 0.05804991 0.03347744 h -0.08863618 0.07762136 0.04729026 h -0.16823028 0.08121098 0.00197357 h -0.12759121 0.04800689 0.04395523 h -0.16705303 0.03345147 0.04881102 h 0.15040547 -0.22970698 -0.31839741 h 0.10904713 -0.13063729 -0.13277632 h 0.27962428 -0.22182281 0.00385348 old c. o. m.: ( -1.56097106757727 -2.35743497579091 2.60707553236364 ) 32 17 8.999999999999999E-03 117 0 predictor step to LA+1 = 18 being node = 17 energy before predictor -495.691245268 Predictor: go with LA one step further 32 18 8.999999999999999E-03 117 0 Distance of Predictor Point 0.363913135714273 guess point of predictor 1 0.47882120168 -0.33431258314667 3.060182226666667E-03 6 0.14176311832 -0.1700241022 1.03138462081333 1 1.02733520010667 6.505610292000000E-02 1.62763731048 6 -0.48282030961333 -1.44364587601333 1.57267544626667 1 -0.53373188405333 0.68918056956 1.04727217329333 8 0.22248289244 -2.46927007081333 1.76215128582667 7 -1.81609014556 -1.38255365764 1.86139428238667 6 -2.72869243676 -2.44988039310667 2.31792072614667 1 -2.27491414350667 -0.50541991516 1.65961744393333 6 -3.30072172325333 -3.28486922585333 1.24599101873333 1 -3.57219788544 -2.17913248570667 2.79069049613333 6 -2.40850846993333 -3.28667945409333 3.5232024336 8 -3.41448004706667 -3.84733751958667 4.05004752566667 7 -1.15255200592 -3.33774739376 4.00574502808 6 -0.92109554044 -3.59796396001333 5.41554967732 1 -0.39095475221333 -3.09895878568 3.37122807193333 1 -1.85523992773333 -3.95491014052 5.84892533061333 1 -0.62585392494667 -2.6693302374 5.92167692329333 1 -0.14286408681333 -4.34791192248 5.56507857014667 1 -3.83369234737333 -2.65141261798667 0.58186823492 1 -3.98947110001333 -3.99697027522667 1.70434835898667 1 -2.54116153616 -3.79310062566667 0.7192815904 Node 18 ITall 117 32 18 8.999999999999999E-03 117 0 L= 32 LA= 18 ITall = 117 + 0 energy= -495.666113932 PES full gradient norm 0.104421515109167 projected grad norm 9.190071946679300E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 9.190D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 10.88130763083722 Line search LOOP, ICALL= 1 lambda = 0.104421504667017 L= 32 LA= 18 ITall = 117 + 1 energy= -495.675509952 PES full gradient norm 5.055202699319439E-02 projected RS 3.476555010228537E-10 projected grad norm 4.812602213188719E-02 C(x) = -6.958991610500793E-12 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 18 ITall = 117 + 1 energy= -495.676447342 PES full gradient norm 4.513178384694763E-02 projected grad norm 4.043181205544994E-02 C(x) = -6.584006495384542E-11 step = 1.45254231568064 NormedDistanceLastNode: 0.972555087512874 AbsDistanceLastNode : 0.374182542857199 Line search finished Iter because ProjGradient( 22 ) = 9.164773987069722E-03 1 3 -4.957D+02 4.043D-02 1.5D+00 2.6D-01 step = 8.18010079783499 Line search LOOP, ICALL= 3 lambda = 4.513177921854959E-02 L= 32 LA= 18 ITall = 117 + 3 energy= -495.68254178 PES full gradient norm 3.406262595739079E-02 projected grad norm 3.032043865878132E-02 C(x) = -1.189318581769003E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.949990222266364 AbsDistanceLastNode : 0.383070401341707 Line search finished Iter because ProjGradient( 31 ) = -1.771415459719799E-02 step = 2.85479579991385 Line search LOOP, ICALL= 4 lambda = 3.406262253031546E-02 L= 32 LA= 18 ITall = 117 + 4 energy= -495.685572423 PES full gradient norm 2.983698014899689E-02 projected grad norm 2.298821999572792E-02 C(x) = 3.868371906980660E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.938152799733882 AbsDistanceLastNode : 0.38790390629064 Line search finished Iter because ProjGradient( 32 ) = -1.668941857497854E-02 step = 2.81043872839688 Line search LOOP, ICALL= 5 lambda = 2.983697723299568E-02 L= 32 LA= 18 ITall = 117 + 5 energy= -495.687547954 PES full gradient norm 2.327210312262186E-02 projected grad norm 1.817427432914819E-02 C(x) = 6.334519454115339E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.898980780553321 AbsDistanceLastNode : 0.404806358029462 Line search finished Iter because ProjGradient( 32 ) = -1.227469301360500E-02 step = 3.03290479583756 Line search LOOP, ICALL= 6 lambda = 2.327210090626586E-02 L= 32 LA= 18 ITall = 117 + 6 energy= -495.688795358 PES full gradient norm 2.012810012934228E-02 projected grad norm 1.561653337040798E-02 C(x) = 6.200707812877362E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.869713105609448 AbsDistanceLastNode : 0.418428943253951 Line search finished Iter because ProjGradient( 32 ) = -1.025553449555944E-02 step = 2.37018879076171 Line search LOOP, ICALL= 7 lambda = 2.012809822504486E-02 L= 32 LA= 18 ITall = 117 + 7 energy= -495.689738512 PES full gradient norm 1.752333803112987E-02 projected grad norm 1.360952553485996E-02 C(x) = 5.069351573716227E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.843351830450501 AbsDistanceLastNode : 0.431508087816538 finish = true 6 0 -4.957D+02 1.361D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 7 under succsessful IFLAG= 0 f(x*) = -4.95689739D+02 f(x*) = -4.95689739D+02 0.4846231524 -0.3453482282 0.0050751189 0.1404378412 -0.1756509200 1.0305531951 1.0230507614 0.0647678729 1.6308974833 -0.4825149885 -1.4495523554 1.5746267737 -0.5371188781 0.6827889601 1.0381392043 0.2242362305 -2.4778546979 1.7506827347 -1.8122124045 -1.3855255043 1.8845557070 -2.7266098598 -2.4533588982 2.3478149339 -2.2729275415 -0.5069498519 1.6896185184 -3.3386921267 -3.2733769696 1.2283268895 -3.5837298808 -1.9710317166 2.8225496307 -2.3767508479 -3.3280266950 3.5374264532 -3.3722293199 -3.8808940887 4.0738313404 -1.1182290418 -3.3514875658 4.0124043266 -0.8755554307 -3.6237369228 5.4194048613 -0.3642135385 -3.1014928773 3.3730768778 -1.8072213377 -3.9878794189 5.8553933624 -0.5806607317 -2.6958179450 5.9278034487 -0.0923641111 -4.3712890616 5.5605632266 -3.9073125489 -2.6065217209 0.5755596272 -4.0218241369 -3.9868652141 1.6949783478 -2.5787533576 -3.8005460203 0.6498644411 C(x)= 5.069351066781120E-11 new step: finish is T energy= -495.689738512 istatus = 1 at the end of frame of CGFAM L= 32 LA= 18 ITall = 125 + 0 istatus = 1 Projector direction Rs h -0.03446750 0.02033089 -0.00968468 c -0.01002555 0.01591069 0.00034879 h 0.00793720 -0.00849871 -0.01441508 c -0.02455758 0.02355117 0.00289726 h 0.00584840 0.02964841 0.02361475 o -0.02500531 0.02869504 0.04905244 n -0.03743356 0.02386314 -0.04662705 c -0.05237215 0.02323481 -0.05476130 h -0.03527421 0.01934454 -0.07603658 c 0.12633616 -0.15123820 -0.14015519 h -0.19068357 0.54196356 -0.26979779 c -0.08687924 0.05504558 0.01360267 o -0.10001563 0.11478459 0.00413150 n -0.09754765 0.08227273 0.03380971 c -0.13295879 0.05310686 0.03493705 h -0.08359184 0.07687654 0.04792020 h -0.15853178 0.07460992 0.00443852 h -0.11856988 0.04280592 0.04604185 h -0.15667820 0.02895647 0.04819379 h 0.13728133 -0.22361450 -0.32403199 h 0.10356625 -0.12958169 -0.13581331 h 0.27584509 -0.22631304 -0.00905334 old c. o. m.: ( -1.54438964077727 -2.36480226543182 2.62196120466364 ) 32 18 8.999999999999999E-03 125 0 predictor step to LA+1 = 19 being node = 18 energy before predictor -495.689738512 Predictor: go with LA one step further 32 19 8.999999999999999E-03 125 0 Distance of Predictor Point 0.36754981760488 guess point of predictor 1 0.495663427228571 -0.35032592618571 8.218538978571428E-03 6 0.144214423971429 -0.18024299714286 1.03065618116429 1 1.02095127844286 6.790138197857142E-02 1.63541023449286 6 -0.47376984646429 -1.45687661572857 1.57324021843571 1 -0.53865938680714 0.673333320092857 1.03164947542143 8 0.232826142607143 -2.48634893376429 1.73552025365 7 -1.79941701846429 -1.39372796827857 1.89657894221429 6 -2.70802572695714 -2.46127811975714 2.36145486719286 1 -2.26053957425 -0.51388107676429 1.71078340994286 6 -3.37668868907857 -3.2207155432 1.28324754025 1 -3.51220981788571 -2.20563252255714 2.91272037136429 6 -2.35188671590714 -3.34007935964286 3.5290293494 8 -3.34469129705 -3.91577465379286 4.06675324465714 7 -1.09019253881429 -3.3783893111 3.9985238747 6 -0.83727011422143 -3.6374931426 5.40570844263571 1 -0.33964792860714 -3.12859981463571 3.35526524367143 1 -1.76028317072143 -4.00777910326429 5.85198040794286 1 -0.54750953657857 -2.70564609178571 5.90953013093571 1 -4.667253173571428E-02 -4.37682262862857 5.54404113898571 1 -3.94157115255 -2.53446624083572 0.695597725257143 1 -4.05262734140714 -3.94190819880714 1.7464891801 1 -2.67170333205714 -3.71606030456429 0.667804195307143 Node 19 ITall 125 32 19 8.999999999999999E-03 125 0 L= 32 LA= 19 ITall = 125 + 0 energy= -495.663973822 PES full gradient norm 0.101770877689354 projected grad norm 8.919969654892974E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 8.920D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 11.21080046952234 Line search LOOP, ICALL= 1 lambda = 0.101770867512268 L= 32 LA= 19 ITall = 125 + 1 energy= -495.673400387 PES full gradient norm 5.083804813013694E-02 projected RS 3.300885789330552E-10 projected grad norm 4.731865789121995E-02 C(x) = 5.608192637498663E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 19 ITall = 125 + 1 energy= -495.674108521 PES full gradient norm 4.659084335636161E-02 projected grad norm 4.086881667990896E-02 C(x) = 8.264585990938079E-11 step = 1.48159053502938 NormedDistanceLastNode: 0.976440275976908 AbsDistanceLastNode : 0.376418124741069 Line search finished Iter because ProjGradient( 24 ) = -1.081715460740672E-02 1 3 -4.957D+02 4.087D-02 1.5D+00 2.6D-01 step = 7.57834636265577 Line search LOOP, ICALL= 3 lambda = 4.659083884190798E-02 L= 32 LA= 19 ITall = 125 + 3 energy= -495.680295967 PES full gradient norm 3.567326488558715E-02 projected grad norm 3.109569961586430E-02 C(x) = 1.165096037225935E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.954391944163045 AbsDistanceLastNode : 0.385114124079498 Line search finished Iter because ProjGradient( 31 ) = -1.758201470444495E-02 step = 2.81525593224947 Line search LOOP, ICALL= 4 lambda = 3.567326152215282E-02 L= 32 LA= 19 ITall = 125 + 4 energy= -495.683435375 PES full gradient norm 3.115222965872681E-02 projected grad norm 2.355619753763407E-02 C(x) = 1.189066139929869E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.941204103832166 AbsDistanceLastNode : 0.390510215699634 Line search finished Iter because ProjGradient( 32 ) = -1.729991271662083E-02 step = 2.83405040083428 Line search LOOP, ICALL= 5 lambda = 3.115222676737539E-02 L= 32 LA= 19 ITall = 125 + 5 energy= -495.685476058 PES full gradient norm 2.458606261371507E-02 projected grad norm 1.877083346304457E-02 C(x) = 1.474529465542163E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.901419116666835 AbsDistanceLastNode : 0.407745754232464 Line search finished Iter because ProjGradient( 32 ) = -1.291043353139249E-02 step = 2.96552834470207 Line search LOOP, ICALL= 6 lambda = 2.458606041315171E-02 L= 32 LA= 19 ITall = 125 + 6 energy= -495.686783886 PES full gradient norm 2.135352126043439E-02 projected grad norm 1.613685476682870E-02 C(x) = 1.289087753642698E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.871132731423469 AbsDistanceLastNode : 0.421921716802315 Line search finished Iter because ProjGradient( 32 ) = -1.090543600335473E-02 step = 2.36792193856138 Line search LOOP, ICALL= 7 lambda = 2.135351935067284E-02 L= 32 LA= 19 ITall = 125 + 7 energy= -495.687768989 PES full gradient norm 1.861041190178205E-02 projected grad norm 1.405551859259687E-02 C(x) = 1.244031429519649E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.843691709587901 AbsDistanceLastNode : 0.435644695127334 Line search finished Iter because ProjGradient( 32 ) = -9.206254099258128E-03 step = 2.30665201636949 Line search LOOP, ICALL= 8 lambda = 1.861041025844654E-02 L= 32 LA= 19 ITall = 125 + 8 energy= -495.688529375 PES full gradient norm 1.637308938743001E-02 projected grad norm 1.226970009934569E-02 C(x) = 1.295544088675271E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.819547218303036 AbsDistanceLastNode : 0.448479122857537 finish = true 7 0 -4.957D+02 1.227D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 8 under succsessful IFLAG= 0 f(x*) = -4.95688529D+02 f(x*) = -4.95688529D+02 0.5011944575 -0.3622567014 0.0109597337 0.1421572028 -0.1866567981 1.0301200148 1.0153071158 0.0676502947 1.6390645560 -0.4731648086 -1.4639275306 1.5756042323 -0.5432035906 0.6655209680 1.0221308206 0.2346735793 -2.4955879701 1.7233843853 -1.7935638032 -1.3985197963 1.9215664687 -2.7063709802 -2.4650742264 2.3931106916 -2.2562568603 -0.5180193910 1.7441591562 -3.4200041885 -3.2026537726 1.2723147697 -3.5134749805 -1.9739950266 2.9427851625 -2.3179999748 -3.3871656106 3.5405814896 -3.2968335969 -3.9572365865 4.0889114110 -1.0528096198 -3.3946482301 4.0029786410 -0.7875711754 -3.6660494102 5.4076784086 -0.3100925367 -3.1311430306 3.3560570035 -1.7076208809 -4.0437582622 5.8565301618 -0.4983470435 -2.7348089746 5.9137865393 0.0080546240 -4.4025669411 5.5380681628 -4.0179141297 -2.4837904299 0.7048352576 -4.0893704573 -3.9284633773 1.7406110694 -2.7236927080 -3.7095823894 0.6022502848 C(x)= 1.295543959120875E-10 new step: finish is T energy= -495.688529375 istatus = 1 at the end of frame of CGFAM L= 32 LA= 19 ITall = 134 + 0 istatus = 1 Projector direction Rs h -0.03294136 0.01810559 -0.00940696 c -0.01003179 0.01485842 0.00009210 h 0.00734646 -0.00854281 -0.01374361 c -0.02433615 0.02248574 0.00313569 h 0.00544536 0.02853544 0.02160670 o -0.02447888 0.02688048 0.04650255 n -0.03678440 0.02362470 -0.04221038 c -0.05206335 0.02298943 -0.04921407 h -0.03494742 0.01949470 -0.07018319 c 0.11949852 -0.14956887 -0.14425702 h -0.19293580 0.57180960 -0.26218937 c -0.08094725 0.04859237 0.01717069 o -0.09229651 0.10899825 0.00970716 n -0.09084736 0.07961427 0.03548464 c -0.12371213 0.04807141 0.03607764 h -0.07832391 0.07600798 0.04836759 h -0.14864722 0.06795816 0.00648035 h -0.10940453 0.03755818 0.04774297 h -0.14621447 0.02442404 0.04734966 h 0.12332183 -0.21597604 -0.32757495 h 0.09756363 -0.12789276 -0.13816307 h 0.27035808 -0.22938035 -0.02228131 old c. o. m.: ( -1.52758656161364 -2.37148787240455 2.63761311003636 ) 32 19 8.999999999999999E-03 134 0 predictor step to LA+1 = 20 being node = 19 energy before predictor -495.688529375 Predictor: go with LA one step further 32 20 8.999999999999999E-03 134 0 Distance of Predictor Point 0.37215858525639 guess point of predictor 1 0.511809268461539 -0.36631664744615 1.389229264615385E-02 6 0.146092033353846 -0.19075550593846 1.03026424443077 1 1.0136417992 7.080311818461539E-02 1.64329620553846 6 -0.46446620793846 -1.47070941286154 1.57403582981538 1 -0.54439454516923 0.656666278153846 1.01637329593846 8 0.243121380892308 -2.50337151086154 1.70915543258462 7 -1.78121866449231 -1.40635365812308 1.93166758649231 6 -2.68791413556923 -2.47270143975385 2.40431556147692 1 -2.24419833258462 -0.524632284 1.76275668264615 6 -3.45466878938462 -3.15138171316923 1.3280764028 1 -3.44185759738462 -2.22641410147692 3.03064322692308 6 -2.2957425152 -3.39559625593846 3.53129575963077 8 -3.2729769356 -3.98892777215385 4.08012884092308 7 -1.02764872596923 -3.42029928932308 3.98875551476923 6 -0.75310885421538 -3.67760899403077 5.39383045409231 1 -0.28780041849231 -3.15805433593846 3.33818446476923 1 -1.66473365929231 -4.06089031895385 5.85276722627692 1 -0.46897757861538 -2.74239382270769 5.89518580550769 1 4.953642215384615E-02 -4.4061201764 5.52200553489231 1 -4.04630019664615 -2.41563308913846 0.824162776246154 1 -4.11734726827692 -3.88454057904615 1.79257406406154 1 -2.81264349969231 -3.62559497483077 0.625232647507692 Node 20 ITall 134 32 20 8.999999999999999E-03 134 0 L= 32 LA= 20 ITall = 134 + 0 energy= -495.6625805 PES full gradient norm 9.929761924507732E-02 projected grad norm 8.684596313673708E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 8.685D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 11.51463998920574 Line search LOOP, ICALL= 1 lambda = 9.929760931531638E-02 L= 32 LA= 20 ITall = 134 + 1 energy= -495.671725133 PES full gradient norm 5.077114565393166E-02 projected RS 2.981019975372419E-10 projected grad norm 4.626531792865889E-02 C(x) = 1.771773081981481E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 20 ITall = 134 + 1 energy= -495.672349802 PES full gradient norm 4.700707368930303E-02 projected grad norm 4.025801529236028E-02 C(x) = -1.728644690498354E-11 step = 1.48986300708107 NormedDistanceLastNode: 0.981827576130697 AbsDistanceLastNode : 0.379046784083043 Line search finished Iter because ProjGradient( 24 ) = -1.123529809910241E-02 1 3 -4.957D+02 4.026D-02 1.5D+00 2.7D-01 step = 7.418963449433 Line search LOOP, ICALL= 3 lambda = 4.700706895834485E-02 L= 32 LA= 20 ITall = 134 + 3 energy= -495.678285291 PES full gradient norm 3.647742484492218E-02 projected grad norm 3.106598387743903E-02 C(x) = -4.517868956548099E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.963964256714676 AbsDistanceLastNode : 0.38607093848558 Line search finished Iter because ProjGradient( 31 ) = -1.684948930182108E-02 step = 2.74644053898845 Line search LOOP, ICALL= 4 lambda = 3.647742111811735E-02 L= 32 LA= 20 ITall = 134 + 4 energy= -495.681374448 PES full gradient norm 3.179273615399023E-02 projected grad norm 2.346822256222087E-02 C(x) = -6.168942678734524E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.952376201595606 AbsDistanceLastNode : 0.390768463799156 Line search finished Iter because ProjGradient( 32 ) = -1.730410880386829E-02 step = 2.85427706970711 Line search LOOP, ICALL= 5 lambda = 3.179273286676044E-02 L= 32 LA= 20 ITall = 134 + 5 energy= -495.683379687 PES full gradient norm 2.536997400860560E-02 projected grad norm 1.878884247994109E-02 C(x) = -6.710657246902785E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.914373601408212 AbsDistanceLastNode : 0.407009328225612 Line search finished Iter because ProjGradient( 32 ) = -1.307723007945058E-02 step = 2.93325718393261 Line search LOOP, ICALL= 6 lambda = 2.536997135417195E-02 L= 32 LA= 20 ITall = 134 + 6 energy= -495.684670202 PES full gradient norm 2.210838975715418E-02 projected grad norm 1.618159341171682E-02 C(x) = -3.427785182433252E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.884696637915858 AbsDistanceLastNode : 0.420662370926502 Line search finished Iter because ProjGradient( 32 ) = -1.111170360951611E-02 step = 2.35936716066568 Line search LOOP, ICALL= 7 lambda = 2.210838748632918E-02 L= 32 LA= 20 ITall = 134 + 7 energy= -495.685643985 PES full gradient norm 1.935421765205411E-02 projected grad norm 1.411416393791037E-02 C(x) = -1.136774160047371E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.857510501861098 AbsDistanceLastNode : 0.433998865843247 Line search finished Iter because ProjGradient( 32 ) = -9.459599622519068E-03 step = 2.30022491344871 Line search LOOP, ICALL= 8 lambda = 1.935421569673898E-02 L= 32 LA= 20 ITall = 134 + 8 energy= -495.686396876 PES full gradient norm 1.709759180901866E-02 projected grad norm 1.234613839983964E-02 C(x) = -3.505120239194470E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.833366518066343 AbsDistanceLastNode : 0.446572519039891 finish = true 7 0 -4.957D+02 1.235D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 8 under succsessful IFLAG= 0 f(x*) = -4.95686397D+02 f(x*) = -4.95686397D+02 0.5168789064 -0.3774170410 0.0169623734 0.1439031660 -0.1972238893 1.0300750306 1.0075920553 0.0708939626 1.6470467878 -0.4634598881 -1.4782919164 1.5764168284 -0.5496011258 0.6480582589 1.0077710180 0.2455113241 -2.5124320426 1.6973430943 -1.7747729967 -1.4126551990 1.9556146995 -2.6844626548 -2.4784429298 2.4362811111 -2.2389946180 -0.5292843060 1.7951244687 -3.4976338512 -3.1292091949 1.3270896177 -3.4404364867 -1.9948348649 3.0614738060 -2.2618975691 -3.4456719590 3.5385307836 -3.2253358947 -4.0327494826 4.0957631974 -0.9915261611 -3.4373451285 3.9900708081 -0.7053764494 -3.7054203332 5.3924768516 -0.2596205320 -3.1613512722 3.3362636064 -1.6137154569 -4.0956616133 5.8541957182 -0.4218421929 -2.7703258910 5.8951980825 0.1021259748 -4.4306840255 5.5133943128 -4.1165661890 -2.3613057412 0.8521218729 -4.1535864843 -3.8672817407 1.7951705350 -2.8707035576 -3.6066329651 0.5718905342 C(x)= -3.505119888682481E-12 new step: finish is T energy= -495.686396876 istatus = 1 at the end of frame of CGFAM L= 32 LA= 20 ITall = 143 + 0 istatus = 1 Projector direction Rs h -0.03147647 0.01584433 -0.00903332 c -0.01011758 0.01372303 -0.00011981 h 0.00661013 -0.00855402 -0.01304053 c -0.02409078 0.02128572 0.00342712 h 0.00489797 0.02723777 0.01962579 o -0.02394844 0.02502637 0.04391615 n -0.03592167 0.02312293 -0.03758486 c -0.05147626 0.02244405 -0.04334890 h -0.03443093 0.01934667 -0.06404777 c 0.11186388 -0.14696447 -0.14744982 h -0.19426710 0.60381570 -0.25403423 c -0.07455772 0.04123522 0.02028259 o -0.08396491 0.10243506 0.01478169 n -0.08377863 0.07662044 0.03683513 c -0.11414312 0.04285953 0.03687981 h -0.07275279 0.07498477 0.04858186 h -0.13840684 0.06115369 0.00810895 h -0.09996693 0.03220583 0.04901090 h -0.13546837 0.01979418 0.04628745 h 0.10858962 -0.20681301 -0.32861546 h 0.09099462 -0.12552118 -0.13970792 h 0.26279652 -0.23069764 -0.03567166 old c. o. m.: ( -1.51152366735 -2.37751224157727 2.65392159719091 ) 32 20 8.999999999999999E-03 143 0 predictor step to LA+1 = 21 being node = 20 energy before predictor -495.686396876 Predictor: go with LA one step further 32 21 8.999999999999999E-03 143 0 Distance of Predictor Point 0.377570525642756 guess point of predictor 1 0.527071247533333 -0.38055195425 1.963909228333334E-02 6 0.148020402166667 -0.20078356519167 1.03023502805 1 1.006430884025 7.403921571666666E-02 1.65096588881667 6 -0.454845147425 -1.48444192336667 1.57465000936667 1 -0.55035819865 0.639920903991667 1.00273034983333 8 0.253759963758333 -2.51946053905 1.68409850310833 7 -1.762964996975 -1.41996393241667 1.96372022454167 6 -2.66629343356667 -2.48559168565 2.444822185175 1 -2.22736973316667 -0.5355095305 1.81102467964167 6 -3.52871803026667 -3.079784845325 1.38293348289167 1 -3.368937529475 -2.26655220949167 3.1467626555 6 -2.242460521675 -3.44992962908333 3.52864213496667 8 -3.20544932014167 -4.06078885905 4.08567776428333 7 -0.96937548100833 -3.461575701125 3.97573807409167 6 -0.67489182861667 -3.71466230543333 5.3787416973 1 -0.23967673766667 -3.18798783285 3.3185511392 1 -1.57507975215833 -4.10989606219167 5.85031374168333 1 -0.396400676825 -2.77558306675 5.876596325625 1 0.139225310233333 -4.432190273375 5.49804928673333 1 -4.13909675658333 -2.29767567943333 0.969119466825 1 -4.17854336060833 -3.824797178975 1.84691715708333 1 -2.95481601113333 -3.52422571800833 0.599318073016667 Node 21 ITall 143 32 21 8.999999999999999E-03 143 0 L= 32 LA= 21 ITall = 143 + 0 energy= -495.659168849 PES full gradient norm 9.594958964253694E-02 projected grad norm 8.283292310030817E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 8.283D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 12.07249439686779 Line search LOOP, ICALL= 1 lambda = 9.594958004757893E-02 L= 32 LA= 21 ITall = 143 + 1 energy= -495.668406762 PES full gradient norm 5.158616670092041E-02 projected RS 3.296756218678169E-10 projected grad norm 4.501181803453110E-02 C(x) = 1.905608277511656E-11 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 21 ITall = 143 + 1 energy= -495.668742998 PES full gradient norm 4.930477760697937E-02 projected grad norm 4.092017848108333E-02 C(x) = -2.852164012780156E-11 step = 1.54974448956485 NormedDistanceLastNode: 0.987438666580262 AbsDistanceLastNode : 0.3823736485329 Line search finished Iter because ProjGradient( 24 ) = -1.161272864577962E-02 1 3 -4.957D+02 4.092D-02 1.5D+00 2.8D-01 step = 6.63880379743151 Line search LOOP, ICALL= 3 lambda = 4.930477262658923E-02 L= 32 LA= 21 ITall = 143 + 3 energy= -495.674910353 PES full gradient norm 3.871671690177161E-02 projected grad norm 3.188404023149787E-02 C(x) = -1.681082942121825E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.970943525650917 AbsDistanceLastNode : 0.38886970834852 Line search finished Iter because ProjGradient( 31 ) = -1.621038230644204E-02 step = 2.75719570834343 Line search LOOP, ICALL= 4 lambda = 3.871671300068135E-02 L= 32 LA= 21 ITall = 143 + 4 energy= -495.678145494 PES full gradient norm 3.376466127470396E-02 projected grad norm 2.421075857235504E-02 C(x) = -2.481621266987866E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.957852126654954 AbsDistanceLastNode : 0.394184566840522 Line search finished Iter because ProjGradient( 32 ) = -1.775806482465363E-02 step = 2.85094946801835 Line search LOOP, ICALL= 5 lambda = 3.376465785480980E-02 L= 32 LA= 21 ITall = 143 + 5 energy= -495.680252892 PES full gradient norm 2.743308111970879E-02 projected grad norm 1.965597482149858E-02 C(x) = -3.234028171129888E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.919423569856664 AbsDistanceLastNode : 0.410660046165249 Line search finished Iter because ProjGradient( 32 ) = -1.365965690470057E-02 step = 2.82646817817708 Line search LOOP, ICALL= 6 lambda = 2.743307831980546E-02 L= 32 LA= 21 ITall = 143 + 6 energy= -495.681648481 PES full gradient norm 2.407587206497807E-02 projected grad norm 1.699558410734616E-02 C(x) = -6.227250486101621E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.888446499618263 AbsDistanceLastNode : 0.424978347942151 Line search finished Iter because ProjGradient( 32 ) = -1.176963406026143E-02 step = 2.34075000419596 Line search LOOP, ICALL= 7 lambda = 2.407586954841422E-02 L= 32 LA= 21 ITall = 143 + 7 energy= -495.682705765 PES full gradient norm 2.116851254796033E-02 projected grad norm 1.487018403333615E-02 C(x) = -5.243206368209241E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.859762309390441 AbsDistanceLastNode : 0.439156871054801 Line search finished Iter because ProjGradient( 32 ) = -1.008490079155014E-02 step = 2.2860069799285 Line search LOOP, ICALL= 8 lambda = 2.116851033935318E-02 L= 32 LA= 21 ITall = 143 + 8 energy= -495.683527015 PES full gradient norm 1.879103244069045E-02 projected grad norm 1.303415729691387E-02 C(x) = -6.791177841435070E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.834254131221172 AbsDistanceLastNode : 0.452584544100576 finish = true 7 0 -4.957D+02 1.303D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 8 under succsessful IFLAG= 0 f(x*) = -4.95683527D+02 f(x*) = -4.95683527D+02 0.5320815478 -0.3911572325 0.0231738539 0.1456584065 -0.2075413650 1.0304051743 0.9997786728 0.0742690186 1.6550489288 -0.4534880582 -1.4927464699 1.5771907637 -0.5561256724 0.6304008416 0.9947253355 0.2567202506 -2.5285739641 1.6719372804 -1.7556710456 -1.4278107982 1.9880253824 -2.6613766938 -2.4932718774 2.4779310581 -2.2211164592 -0.5420572665 1.8437284253 -3.5721777889 -3.0525667788 1.3927004678 -3.3617696068 -2.0275487208 3.1781126628 -2.2077246046 -3.5049757271 3.5314172543 -3.1565951128 -4.1088176152 4.0954053851 -0.9329860024 -3.4806087210 3.9735871501 -0.6273812764 -3.7425331114 5.3740522314 -0.2114589253 -3.1926979878 3.3135032686 -1.5239976425 -4.1443439225 5.8485273927 -0.3499845146 -2.8027810385 5.8720627427 0.1916670883 -4.4561463757 5.4870552022 -4.2036422408 -2.2394239896 1.0177694985 -4.2153160659 -3.8034497846 1.8581225356 -3.0214636388 -3.4913722039 0.5584648374 C(x)= -6.791177162317353E-11 new step: finish is T energy= -495.683527015 istatus = 1 at the end of frame of CGFAM L= 32 LA= 21 ITall = 152 + 0 istatus = 1 Projector direction Rs h -0.03003749 0.01354292 -0.00855236 c -0.01027502 0.01249375 -0.00028020 h 0.00571210 -0.00852540 -0.01227793 c -0.02379308 0.01992726 0.00377243 h 0.00419129 0.02572615 0.01765673 o -0.02337074 0.02311043 0.04125286 n -0.03481266 0.02231661 -0.03271185 c -0.05056221 0.02154598 -0.03711043 h -0.03370419 0.01885792 -0.05758374 c 0.10337799 -0.14327698 -0.14942369 h -0.19458604 0.63828302 -0.24532930 c -0.06764833 0.03279192 0.02284616 o -0.07492324 0.09490024 0.01925751 n -0.07627946 0.07319211 0.03776482 c -0.10416361 0.03742682 0.03726411 h -0.06683614 0.07375038 0.04846046 h -0.12770559 0.05414146 0.00928569 h -0.09019511 0.02673963 0.04971657 h -0.12431398 0.01505528 0.04495197 h 0.09320805 -0.19604276 -0.32659001 h 0.08380688 -0.12231543 -0.14014653 h 0.25289082 -0.22986194 -0.04880904 old c. o. m.: ( -1.49574406286364 -2.38298886774091 2.6710430378 ) 32 21 8.999999999999999E-03 152 0 predictor step to LA+1 = 22 being node = 21 energy before predictor -495.683527015 Predictor: go with LA one step further 32 22 8.999999999999999E-03 152 0 Distance of Predictor Point 0.384266045011941 guess point of predictor 1 0.541818407090909 -0.39332802954545 2.552923081818182E-02 6 0.149990369545455 -0.21048669545455 1.03054970390909 1 0.999222248 7.739338054545454E-02 1.65859684436364 6 -0.44499668927273 -1.49814151809091 1.575192967 1 -0.55635842945455 0.623128946909091 0.990412395909091 8 0.264699773272727 -2.53477396736364 1.65979825490909 7 -1.74452613236364 -1.43440618018182 1.99392134763636 6 -2.64365444890909 -2.499722434 2.48346223463636 1 -2.21006005381818 -0.54768724227273 1.85665556845455 6 -3.59931108081818 -3.00561679890909 1.44765642527273 1 -3.29092227890909 -2.32099365527273 3.26055151163636 6 -2.19144536781818 -3.50422920645455 3.52127632209091 8 -3.14114982981818 -4.13249074109091 4.08443562281818 7 -0.91414345672727 -3.50310901909091 3.95944995463636 6 -0.60121579672727 -3.749241374 5.36074339218182 1 -0.19408038663636 -3.21890635254545 3.29624969872727 1 -1.49000576590909 -4.15544674772727 5.84480781154545 1 -0.32876264963636 -2.80556567136364 5.85387312972727 1 0.223998989363636 -4.45547479609091 5.47270963836364 1 -4.22030503709091 -2.181089536 1.13034436227273 1 -4.236929969 -3.76290589509091 1.90885048690909 1 -3.09951721709091 -3.41195163990909 0.589606306727273 Node 22 ITall 152 32 22 8.999999999999999E-03 152 0 L= 32 LA= 22 ITall = 152 + 0 energy= -495.654106732 PES full gradient norm 9.221669595188497E-02 projected grad norm 7.748937469193144E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.957D+02 GNORM= 7.749D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 12.90499509097633 Line search LOOP, ICALL= 1 lambda = 9.221668673021630E-02 L= 32 LA= 22 ITall = 152 + 1 energy= -495.663606116 PES full gradient norm 5.348004540217278E-02 projected RS 2.913516502997119E-10 projected grad norm 4.359928040788332E-02 C(x) = 6.265643819752809E-12 step = 1.75000000002308 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 22 ITall = 152 + 1 energy= -495.663658868 PES full gradient norm 5.290271724902564E-02 projected grad norm 4.232845566671663E-02 C(x) = -3.985730170387447E-11 step = 1.6740667459277 NormedDistanceLastNode: 0.993832034400624 AbsDistanceLastNode : 0.386650894427739 Line search finished Iter because ProjGradient( 24 ) = -1.195236666192890E-02 1 3 -4.957D+02 4.233D-02 1.7D+00 3.1D-01 step = 5.68382700105299 Line search LOOP, ICALL= 3 lambda = 5.290271188900416E-02 L= 32 LA= 22 ITall = 152 + 3 energy= -495.670363338 PES full gradient norm 4.194224321202688E-02 projected grad norm 3.315681103532703E-02 C(x) = -6.159628211134527E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.977148894483678 AbsDistanceLastNode : 0.393252294692495 Line search finished Iter because ProjGradient( 31 ) = -1.567145769104395E-02 step = 2.81519687484311 Line search LOOP, ICALL= 4 lambda = 4.194223891000948E-02 L= 32 LA= 22 ITall = 152 + 4 energy= -495.673855596 PES full gradient norm 3.660256737717645E-02 projected grad norm 2.531423378091111E-02 C(x) = -5.317544408273145E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.961169335092283 AbsDistanceLastNode : 0.399790162859333 Line search finished Iter because ProjGradient( 32 ) = -1.823951784741118E-02 step = 2.85052020916617 Line search LOOP, ICALL= 5 lambda = 3.660256361349017E-02 L= 32 LA= 22 ITall = 152 + 5 energy= -495.676142897 PES full gradient norm 3.040014903715055E-02 projected grad norm 2.093520285864884E-02 C(x) = -7.534806372583303E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.921260772259992 AbsDistanceLastNode : 0.417108875773879 Line search finished Iter because ProjGradient( 32 ) = -1.434537016289770E-02 step = 2.6949029788517 Line search LOOP, ICALL= 6 lambda = 3.040014586527684E-02 L= 32 LA= 22 ITall = 152 + 6 energy= -495.677714815 PES full gradient norm 2.689432419638339E-02 projected grad norm 1.821570260318808E-02 C(x) = -8.192375055247891E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.887911329830455 AbsDistanceLastNode : 0.43277524692169 Line search finished Iter because ProjGradient( 32 ) = -1.253334343137727E-02 step = 2.31153535978681 Line search LOOP, ICALL= 7 lambda = 2.689432136358467E-02 L= 32 LA= 22 ITall = 152 + 7 energy= -495.678917666 PES full gradient norm 2.380868459664978E-02 projected grad norm 1.603327198753515E-02 C(x) = -1.148820500534997E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.85688246277964 AbsDistanceLastNode : 0.448446620981623 Line search finished Iter because ProjGradient( 32 ) = -1.083414852816532E-02 step = 2.25884058995035 Line search LOOP, ICALL= 8 lambda = 2.380868201473797E-02 L= 32 LA= 22 ITall = 152 + 8 energy= -495.679860957 PES full gradient norm 2.126798519132319E-02 projected grad norm 1.411422437997971E-02 C(x) = -7.516163060862502E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.829251490670119 AbsDistanceLastNode : 0.463389031355754 Line search finished Iter because ProjGradient( 32 ) = -9.428840662988046E-03 step = 2.25823083931142 Line search LOOP, ICALL= 9 lambda = 2.126798293299203E-02 L= 32 LA= 22 ITall = 152 + 9 energy= -495.680608519 PES full gradient norm 1.914273283348038E-02 projected grad norm 1.262872381173271E-02 C(x) = -9.847113163936883E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.804905394949631 AbsDistanceLastNode : 0.477405229761179 finish = true 8 0 -4.957D+02 1.263D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 9 under succsessful IFLAG= 0 f(x*) = -4.95680609D+02 f(x*) = -4.95680609D+02 0.5469844118 -0.4047710472 0.0300964492 0.1469762505 -0.2183303458 1.0312530548 0.9909654760 0.0776135693 1.6635386686 -0.4429358880 -1.5081606280 1.5780582660 -0.5634865696 0.6116100297 0.9821596253 0.2684831075 -2.5450377893 1.6458970159 -1.7346570947 -1.4452199460 2.0204342990 -2.6383710133 -2.5078130336 2.5208749288 -2.2015087590 -0.5563141467 1.8934355481 -3.6467525528 -2.9699039019 1.4720306932 -3.2718788998 -2.0550981710 3.2913730112 -2.1541794796 -3.5671256768 3.5198375940 -3.0859026199 -4.1917236523 4.0887536954 -0.8741378726 -3.5266645954 3.9527238989 -0.5487767760 -3.7806237277 5.3516932858 -0.1633048990 -3.2252344972 3.2874844472 -1.4331134116 -4.1936323382 5.8393606555 -0.2780765527 -2.8355635148 5.8441099632 0.2819349349 -4.4818920524 5.4581265217 -4.2818569411 -2.1162898040 1.2053652350 -4.2779817703 -3.7351220513 1.9300789907 -3.1803754302 -3.3593825421 0.5643816827 C(x)= -9.847112179225664E-11 new step: finish is T energy= -495.680608519 istatus = 1 at the end of frame of CGFAM L= 32 LA= 22 ITall = 162 + 0 istatus = 1 Projector direction Rs h -0.02852228 0.01090918 -0.00787986 c -0.01057299 0.01101334 -0.00038755 h 0.00447475 -0.00847172 -0.01137055 c -0.02337337 0.01822310 0.00421434 h 0.00320013 0.02379279 0.01547062 o -0.02269947 0.02091458 0.03823357 n -0.03317171 0.02104979 -0.02714197 c -0.04959403 0.02049452 -0.03010778 h -0.03240158 0.01776902 -0.04997205 c 0.09314470 -0.13776938 -0.14983299 h -0.19243781 0.67825676 -0.23607695 c -0.05980638 0.02265337 0.02495100 o -0.06410348 0.08515506 0.02359900 n -0.06760799 0.06892508 0.03821792 c -0.09260117 0.03106091 0.03720982 h -0.05989951 0.07231139 0.04802399 h -0.11523910 0.04603429 0.01011111 h -0.07891653 0.02038069 0.04998067 h -0.11146269 0.00954764 0.04316071 h 0.07627412 -0.18314058 -0.32063621 h 0.07517443 -0.11802173 -0.13962595 h 0.23901314 -0.22567641 -0.06175422 old c. o. m.: ( -1.47917965225 -2.38793999375909 2.68959397864545 ) 32 22 8.999999999999999E-03 162 0 predictor step to LA+1 = 23 being node = 22 energy before predictor -495.680608519 Predictor: go with LA one step further 32 23 8.999999999999999E-03 162 0 Distance of Predictor Point 0.393617283159715 guess point of predictor 1 0.55620467062 -0.40579754248 3.199510428000000E-02 6 0.15160962545 -0.22049131122 1.03132724932 1 0.9912347284 8.071591237000000E-02 1.66659240174 6 -0.4346505992 -1.5125537652 1.5757739394 1 -0.56300651264 0.60549002673 0.97867196277 8 0.27608429675 -2.55021141037 1.63514811431 7 -1.72449908523 -1.4507339514 2.0236789691 6 -2.62117711197 -2.51345453024 2.52266483592 1 -2.1913074831 -0.56108143203 1.90268469329 6 -3.66914169752 -2.92652521171 1.52454922388 1 -3.20293590982 -2.3751326539 3.37072971008 6 -2.14162683164 -3.56008950912 3.5098405346 8 -3.07598205791 -4.20947348707 4.07735212586 7 -0.85929588534 -3.54680933586 3.93925930901 6 -0.5278551984 -3.78419375493 5.33928945722 1 -0.1490039091 -3.25081004748 3.27110740248 1 -1.40481077044 -4.20091660438 5.83618578995 1 -0.26192329743 -2.83534836332 5.82689666688 1 0.30847324141 -4.47857874716 5.44523926953 1 -4.29236454699 -2.0644353236 1.3104380115 1 -4.29549049327 -3.69735654617 1.97868409163 1 -3.25034318718 -3.28521888789 0.59804561443 Node 23 ITall 162 32 23 8.999999999999999E-03 162 0 L= 32 LA= 23 ITall = 162 + 0 energy= -495.648803632 PES full gradient norm 8.911670121182919E-02 projected grad norm 7.213083500999834E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.956D+02 GNORM= 7.213D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 13.86369643332585 Line search LOOP, ICALL= 1 lambda = 8.911669230015995E-02 L= 32 LA= 23 ITall = 162 + 1 energy= -495.658306254 PES full gradient norm 5.590565519836466E-02 projected RS 3.429513513751584E-10 projected grad norm 4.194878250986565E-02 C(x) = -1.523790729013319E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.00402161081703 AbsDistanceLastNode : 0.392040648248007 Line search finished Iter because ProjGradient( 24 ) = -1.165763864614258E-02 1 2 -4.957D+02 4.195D-02 1.8D+00 3.0D-01 step = 4.99849907821513 Line search LOOP, ICALL= 2 lambda = 5.590564958113337E-02 L= 32 LA= 23 ITall = 162 + 2 energy= -495.665161503 PES full gradient norm 4.502021540185002E-02 projected grad norm 3.289114966750453E-02 C(x) = -6.579447707141806E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.992812498448958 AbsDistanceLastNode : 0.396466889543244 Line search finished Iter because ProjGradient( 31 ) = -1.331194646877470E-02 step = 2.94659394841676 Line search LOOP, ICALL= 3 lambda = 4.502021088831490E-02 L= 32 LA= 23 ITall = 162 + 3 energy= -495.668718123 PES full gradient norm 3.987559337954419E-02 projected grad norm 2.615342930443704E-02 C(x) = 1.183640024101512E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.974708028055026 AbsDistanceLastNode : 0.40383096458655 Line search finished Iter because ProjGradient( 32 ) = -1.814747111375033E-02 step = 2.70747875405998 Line search LOOP, ICALL= 4 lambda = 3.987558941269895E-02 L= 32 LA= 23 ITall = 162 + 4 energy= -495.671113147 PES full gradient norm 3.408170645630294E-02 projected grad norm 2.226529136612079E-02 C(x) = 7.843765264040070E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.936604174331303 AbsDistanceLastNode : 0.420260013725373 Line search finished Iter because ProjGradient( 32 ) = -1.467232821190858E-02 step = 2.46838206647285 Line search LOOP, ICALL= 5 lambda = 3.408170318539853E-02 L= 32 LA= 23 ITall = 162 + 5 energy= -495.672886115 PES full gradient norm 3.049217131741615E-02 projected grad norm 1.952798744195628E-02 C(x) = 4.745577010783347E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.902190088051176 AbsDistanceLastNode : 0.436290853083932 Line search finished Iter because ProjGradient( 32 ) = -1.310700313545445E-02 step = 2.27499182246356 Line search LOOP, ICALL= 6 lambda = 3.049216835124692E-02 L= 32 LA= 23 ITall = 162 + 6 energy= -495.674259632 PES full gradient norm 2.721678603285307E-02 projected grad norm 1.735759352684096E-02 C(x) = 6.909014376235700E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.869246149303693 AbsDistanceLastNode : 0.452826030319514 Line search finished Iter because ProjGradient( 32 ) = -1.142491075534247E-02 step = 2.21500134820678 Line search LOOP, ICALL= 7 lambda = 2.721678343208249E-02 L= 32 LA= 23 ITall = 162 + 7 energy= -495.675353093 PES full gradient norm 2.450924368403020E-02 projected grad norm 1.535632326334077E-02 C(x) = 8.131562941439754E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.839532922401566 AbsDistanceLastNode : 0.468852706852442 Line search finished Iter because ProjGradient( 32 ) = -1.005656219556459E-02 step = 2.23584959397313 Line search LOOP, ICALL= 8 lambda = 2.450924137540842E-02 L= 32 LA= 23 ITall = 162 + 8 energy= -495.676229255 PES full gradient norm 2.223867290833793E-02 projected grad norm 1.387854573332562E-02 C(x) = 1.003770461389421E-10 step = 1.75000000002308 NormedDistanceLastNode: 0.81312093661724 AbsDistanceLastNode : 0.484082090909193 finish = true 8 0 -4.957D+02 1.388D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 8 under succsessful IFLAG= 0 f(x*) = -4.95676229D+02 f(x*) = -4.95676229D+02 0.5617792403 -0.4164280518 0.0370459924 0.1487494405 -0.2286303257 1.0324463779 0.9825433281 0.0810841436 1.6720748255 -0.4319575654 -1.5234491080 1.5787262874 -0.5704981985 0.5929239043 0.9711100163 0.2808404490 -2.5605997637 1.6203811520 -1.7140962825 -1.4629766328 2.0506555345 -2.6135565301 -2.5246373822 2.5610837563 -2.1812923029 -0.5712828696 1.9394788306 -3.7149656228 -2.8849581565 1.5637697605 -3.1784073064 -2.1088235635 3.4039048919 -2.1035970550 -3.6288296494 3.5026677547 -3.0204981033 -4.2725843852 4.0738277376 -0.8196863188 -3.5729508012 3.9279894499 -0.4763430920 -3.8152865797 5.3257391555 -0.1189863008 -3.2600366568 3.2576037521 -1.3481274772 -4.2385407639 5.8270081041 -0.2129624209 -2.8639704763 5.8108376589 0.3659377930 -4.5035649781 5.4270498172 -4.3424740878 -1.9969262168 1.4109488794 -4.3360313970 -3.6635242734 2.0129964021 -3.3377492169 -3.2164153303 0.5934104166 C(x)= 1.003770361012385E-10 new step: finish is T energy= -495.676229255 istatus = 1 at the end of frame of CGFAM L= 32 LA= 23 ITall = 171 + 0 istatus = 1 Projector direction Rs h -0.02699454 0.00830286 -0.00708932 c -0.01090455 0.00942784 -0.00042376 h 0.00307538 -0.00833024 -0.01037978 c -0.02281624 0.01628837 0.00467944 h 0.00200512 0.02155188 0.01335027 o -0.02184662 0.01861506 0.03507846 n -0.03127363 0.01935727 -0.02146758 c -0.04812140 0.01893356 -0.02262114 h -0.03078865 0.01648758 -0.04211190 c 0.08232682 -0.13090097 -0.14790314 h -0.18936583 0.71964660 -0.22588852 c -0.05147925 0.01127649 0.02619020 o -0.05266983 0.07426262 0.02671139 n -0.05866634 0.06417496 0.03796042 c -0.08073888 0.02447747 0.03637772 h -0.05282137 0.07054725 0.04691168 h -0.10232712 0.03770011 0.01028146 h -0.06738216 0.01392369 0.04926697 h -0.09825803 0.00398931 0.04064148 h 0.05967247 -0.16852497 -0.30986951 h 0.06609858 -0.11252086 -0.13705154 h 0.22277283 -0.21825657 -0.07264216 old c. o. m.: ( -1.46278995579091 -2.39274581440909 2.70912529788182 ) 32 23 8.999999999999999E-03 171 0 predictor step to LA+1 = 24 being node = 23 energy before predictor -495.676229255 Predictor: go with LA one step further 32 24 8.999999999999999E-03 171 0 Distance of Predictor Point 0.40573528380545 guess point of predictor 1 0.570380102488889 -0.41627337937778 3.838343768888888E-02 6 0.153700613777778 -0.22988695617778 1.0323962248 1 0.983778291644444 8.414557208888890E-02 1.67451940044445 6 -0.42397150257778 -1.52663165155556 1.57611392213333 1 -0.569185732 0.588200137155556 0.968462570044445 8 0.287913176888889 -2.56461912328889 1.611273024 7 -1.70509414 -1.46713034026667 2.05090280844445 6 -2.59720936008889 -2.52903633973333 2.55860489448889 1 -2.1722038248 -0.57491666186667 1.94463973831111 6 -3.73226322026667 -2.846198028 1.61193045377778 1 -3.1121897168 -2.45844794533333 3.47957545946667 6 -2.09526993777778 -3.61415568835556 3.49346767084444 8 -3.01674242515556 -4.28332189795556 4.06281776675556 7 -0.80924539448889 -3.5901909344 3.91577706657778 6 -0.46114508177778 -3.81540184862222 5.314840916 1 -0.10802060071111 -3.28458702826667 3.24272711297778 1 -1.32612297973333 -4.24164456791111 5.82485298142222 1 -0.20224926302222 -2.86057509004444 5.7954086968 1 0.386091149333333 -4.49747542497778 5.41618361528889 1 -4.34741396693333 -1.95257274826667 1.50485378168889 1 -4.34903557511111 -3.62951790968889 2.05778902408889 1 -3.3980051928 -3.14989651582222 0.627589370311111 Node 24 ITall 171 32 24 8.999999999999999E-03 171 0 L= 32 LA= 24 ITall = 171 + 0 energy= -495.639564924 PES full gradient norm 8.713444830574764E-02 projected grad norm 6.527374428918266E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.956D+02 GNORM= 6.527D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 15.32009555835696 Line search LOOP, ICALL= 1 lambda = 8.713443959230367E-02 L= 32 LA= 24 ITall = 171 + 1 energy= -495.649409178 PES full gradient norm 6.156127382181598E-02 projected RS 3.440403812997007E-10 projected grad norm 4.109638954479310E-02 C(x) = -5.936606403949413E-12 step = 1.75000000002308 NormedDistanceLastNode: 1.02023676977348 AbsDistanceLastNode : 0.397687375936796 Line search finished Iter because ProjGradient( 24 ) = -9.880502571670086E-03 1 2 -4.956D+02 4.110D-02 1.8D+00 1.7D-01 step = 4.02180155536128 Line search LOOP, ICALL= 2 lambda = 6.156126765530014E-02 L= 32 LA= 24 ITall = 171 + 2 energy= -495.656353365 PES full gradient norm 5.212664427554296E-02 projected grad norm 3.323939253562175E-02 C(x) = -1.753409730912781E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.01776582244538 AbsDistanceLastNode : 0.398652887390728 Line search finished Iter because ProjGradient( 32 ) = -1.942570890784209E-02 step = 2.93647531728376 Line search LOOP, ICALL= 3 lambda = 5.212663903219438E-02 L= 32 LA= 24 ITall = 171 + 3 energy= -495.660316562 PES full gradient norm 4.679926193038065E-02 projected grad norm 2.882979061533902E-02 C(x) = -5.437961035246672E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.993317342809321 AbsDistanceLastNode : 0.408464914805515 Line search finished Iter because ProjGradient( 32 ) = -1.872199807788259E-02 step = 2.32627593928547 Line search LOOP, ICALL= 4 lambda = 4.679925724093850E-02 L= 32 LA= 24 ITall = 171 + 4 energy= -495.663268759 PES full gradient norm 4.140968447180025E-02 projected grad norm 2.545037189954148E-02 C(x) = 1.941816900417198E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.955333175572459 AbsDistanceLastNode : 0.424705531201011 Line search finished Iter because ProjGradient( 32 ) = -1.610403079429802E-02 step = 2.24560185934847 Line search LOOP, ICALL= 5 lambda = 4.140968036481401E-02 L= 32 LA= 24 ITall = 171 + 5 energy= -495.665574194 PES full gradient norm 3.715513354078354E-02 projected grad norm 2.241049850269455E-02 C(x) = 2.163039766831659E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.916421998125434 AbsDistanceLastNode : 0.442738481436928 Line search finished Iter because ProjGradient( 32 ) = -1.433408895717331E-02 step = 2.25695697601161 Line search LOOP, ICALL= 6 lambda = 3.715512986312374E-02 L= 32 LA= 24 ITall = 171 + 6 energy= -495.667383322 PES full gradient norm 3.351793954517815E-02 projected grad norm 2.017235781298598E-02 C(x) = -2.366080389341191E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.879000846907279 AbsDistanceLastNode : 0.461586908855673 Line search finished Iter because ProjGradient( 32 ) = -1.273849919588151E-02 step = 2.15987072005487 Line search LOOP, ICALL= 7 lambda = 3.351793615197812E-02 L= 32 LA= 24 ITall = 171 + 7 energy= -495.668840848 PES full gradient norm 3.033380732031918E-02 projected grad norm 1.788943671528916E-02 C(x) = -5.200028710579396E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.844547527971669 AbsDistanceLastNode : 0.480417348186307 Line search finished Iter because ProjGradient( 32 ) = -1.127094111270469E-02 step = 2.22514359415699 Line search LOOP, ICALL= 8 lambda = 3.033380419593825E-02 L= 32 LA= 24 ITall = 171 + 8 energy= -495.670017293 PES full gradient norm 2.771671498991693E-02 projected grad norm 1.633121523103035E-02 C(x) = -7.582556696243692E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.813940758058987 AbsDistanceLastNode : 0.498482573563475 Line search finished Iter because ProjGradient( 32 ) = -1.014562953289096E-02 step = 2.09987951103577 Line search LOOP, ICALL= 9 lambda = 2.771671208555096E-02 L= 32 LA= 24 ITall = 171 + 9 energy= -495.67099331 PES full gradient norm 2.535584576283030E-02 projected grad norm 1.463592203563062E-02 C(x) = -4.971702736999983E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.786484023805123 AbsDistanceLastNode : 0.515884965904895 Line search finished Iter because ProjGradient( 32 ) = -9.015052258127976E-03 step = 2.17888785865094 Line search LOOP, ICALL= 10 lambda = 2.535584314024117E-02 L= 32 LA= 24 ITall = 171 + 10 energy= -495.671802484 PES full gradient norm 2.342876762754666E-02 projected grad norm 1.354306087805391E-02 C(x) = -6.866611706318748E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.762473824547623 AbsDistanceLastNode : 0.532130114822202 finish = true 10 0 -4.957D+02 1.354D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 10 under succsessful IFLAG= 0 f(x*) = -4.95671802D+02 f(x*) = -4.95671802D+02 0.5768186867 -0.4283891061 0.0452376229 0.1500855313 -0.2398416530 1.0344546982 0.9726759981 0.0843676771 1.6817759015 -0.4198303189 -1.5404485013 1.5794089486 -0.5785814177 0.5723941345 0.9604654766 0.2943738488 -2.5771041173 1.5929434528 -1.6907898926 -1.4838546988 2.0815515633 -2.5880953056 -2.5407199939 2.6059083416 -2.1579443192 -0.5890757254 1.9887132221 -3.7823266902 -2.7911830454 1.6773349933 -3.0684911008 -2.1542477075 3.5142757971 -2.0532874828 -3.6951094447 3.4797645100 -2.9517155619 -4.3644176252 4.0492153911 -0.7637042009 -3.6254100909 3.8962718402 -0.4016073076 -3.8522278832 5.2933732870 -0.0739770673 -3.2982770054 3.2216394209 -1.2596409561 -4.2856815255 5.8094716894 -0.1472702013 -2.8932042897 5.7691471981 0.4531793203 -4.5256739394 5.3917364886 -4.3895202521 -1.8751745729 1.6490504177 -4.3956726222 -3.5838780530 2.1122121288 -3.5039167093 -3.0509783990 0.6525502571 C(x)= -6.866611019657646E-11 new step: finish is T energy= -495.671802484 istatus = 1 at the end of frame of CGFAM L= 32 LA= 24 ITall = 182 + 0 istatus = 1 Projector direction Rs h -0.02533885 0.00564920 -0.00612955 c -0.01127334 0.00766482 -0.00037612 h 0.00144802 -0.00813073 -0.00923297 c -0.02209763 0.01403988 0.00519899 h 0.00060572 0.01892411 0.01122384 o -0.02076562 0.01613466 0.03159016 n -0.02900312 0.01716358 -0.01534345 c -0.04611973 0.01678669 -0.01439413 h -0.02877279 0.01465124 -0.03364113 c 0.07061069 -0.12218092 -0.14301539 h -0.18437051 0.76365044 -0.21453587 c -0.04236449 -0.00194272 0.02639039 o -0.04019424 0.06160608 0.02854731 n -0.04903516 0.05855396 0.03679012 c -0.06809209 0.01745734 0.03463444 h -0.04522528 0.06820370 0.04490006 h -0.08845922 0.02889359 0.00967970 h -0.05522701 0.00724663 0.04733599 h -0.08413936 -0.00174770 0.03733237 h 0.04336266 -0.15180746 -0.29296074 h 0.05624724 -0.10550994 -0.13201258 h 0.20312380 -0.20668119 -0.08104143 old c. o. m.: ( -1.44451081915 -2.39718798027273 2.73120466576818 ) 32 24 8.999999999999999E-03 182 0 predictor step to LA+1 = 25 being node = 24 energy before predictor -495.671802484 Predictor: go with LA one step further 32 25 8.999999999999999E-03 182 0 Distance of Predictor Point 0.424868457145423 guess point of predictor 1 0.5846147258625 -0.4267199678375 4.571829503750000E-02 6 0.1554885898875 -0.239853946375 1.034147235925 1 0.9752987483375 8.740134246249999E-02 1.6833134138125 6 -0.4123619040375 -1.5419039386375 1.576384705025 1 -0.5760944904875 0.5696461176875 0.958817667025 8 0.3006389927 -2.5795628526375 1.5861265212 7 -1.683575781025 -1.48591786145 2.0779677428875 6 -2.5728873924 -2.5436584946625 2.5975165489 1 -2.1506382793 -0.590939634725 1.9883649443375 6 -3.793366353925 -2.759299789725 1.7173201191375 1 -3.0077358382 -2.5418971190625 3.5856088224625 6 -2.05020817245 -3.6703162641125 3.47227732125 8 -2.9560882416625 -4.36501817205 4.0399057172125 7 -0.7589559257875 -3.6382478295375 3.886497610175 6 -0.39385151915 -3.8477398978 5.285158501125 1 -6.726680888750000E-02 -3.321116129725 3.2093987432875 1 -1.2459467115875 -4.2832807098125 5.809239228225 1 -0.1434294261375 -2.8857302534875 5.7570009233375 1 0.4649466552625 -4.516059571975 5.383926177525 1 -4.3891968455875 -1.8404958762875 1.7249307404875 1 -4.402847169425 -3.555576671375 2.1502018627 1 -3.5509337456375 -2.996824349125 0.6836090999625 Node 25 ITall 182 32 25 8.999999999999999E-03 182 0 L= 32 LA= 25 ITall = 182 + 0 energy= -495.62947601 PES full gradient norm 8.751304748666534E-02 projected grad norm 5.946394597248438E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.956D+02 GNORM= 5.946D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 16.81691289686049 Line search LOOP, ICALL= 1 lambda = 8.751303873536147E-02 L= 32 LA= 25 ITall = 182 + 1 energy= -495.639234739 PES full gradient norm 6.797778829304099E-02 projected RS 3.143882322194725E-10 projected grad norm 4.037821171161299E-02 C(x) = 1.189322956524769E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.03633170387541 AbsDistanceLastNode : 0.409973424104087 Line search finished Iter because ProjGradient( 32 ) = -2.093358149485285E-02 1 2 -4.956D+02 4.038D-02 1.8D+00 7.8D-02 step = 3.56482170354885 Line search LOOP, ICALL= 2 lambda = 6.797778151607599E-02 L= 32 LA= 25 ITall = 182 + 2 energy= -495.645830885 PES full gradient norm 6.045012185220974E-02 projected grad norm 3.489481058833974E-02 C(x) = 1.102366060847654E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.04684228828625 AbsDistanceLastNode : 0.405857178201084 Line search finished Iter because ProjGradient( 32 ) = -1.993922391824889E-02 step = 2.49473283973865 Line search LOOP, ICALL= 3 lambda = 6.045011582648956E-02 L= 32 LA= 25 ITall = 182 + 3 energy= -495.650312807 PES full gradient norm 5.457608304275240E-02 projected grad norm 3.095209952652495E-02 C(x) = -2.075103608910334E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.02913025771851 AbsDistanceLastNode : 0.412842255835833 Line search finished Iter because ProjGradient( 32 ) = -1.832767981755848E-02 step = 2.22422907175597 Line search LOOP, ICALL= 4 lambda = 5.457607754883033E-02 L= 32 LA= 25 ITall = 182 + 4 energy= -495.653807499 PES full gradient norm 4.933393756333116E-02 projected grad norm 2.796200626430450E-02 C(x) = -1.458817918895128E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.99620021274214 AbsDistanceLastNode : 0.426489024707122 Line search finished Iter because ProjGradient( 32 ) = -1.646572230860311E-02 step = 2.14428060650099 Line search LOOP, ICALL= 5 lambda = 4.933393260440858E-02 L= 32 LA= 25 ITall = 182 + 5 energy= -495.656603703 PES full gradient norm 4.468457973369951E-02 projected grad norm 2.483517570523742E-02 C(x) = 2.292266203240967E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.957286324067117 AbsDistanceLastNode : 0.443825892487768 Line search finished Iter because ProjGradient( 32 ) = -1.471132674766002E-02 step = 2.21840191885725 Line search LOOP, ICALL= 6 lambda = 4.468457526925344E-02 L= 32 LA= 25 ITall = 182 + 6 energy= -495.658840898 PES full gradient norm 4.081198945504479E-02 projected grad norm 2.269868411781091E-02 C(x) = 6.398825913578321E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.917874712372262 AbsDistanceLastNode : 0.462882843833167 Line search finished Iter because ProjGradient( 32 ) = -1.334335179931262E-02 step = 2.0949379314321 Line search LOOP, ICALL= 7 lambda = 4.081198538504419E-02 L= 32 LA= 25 ITall = 182 + 7 energy= -495.660678875 PES full gradient norm 3.728014222722996E-02 projected grad norm 2.027553431294291E-02 C(x) = 7.307635659786760E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.879944932449207 AbsDistanceLastNode : 0.482835279206461 Line search finished Iter because ProjGradient( 32 ) = -1.191891519575087E-02 step = 2.19328362043234 Line search LOOP, ICALL= 8 lambda = 3.728013862709974E-02 L= 32 LA= 25 ITall = 182 + 8 energy= -495.662183485 PES full gradient norm 3.438090006879229E-02 projected grad norm 1.874075572259915E-02 C(x) = 4.136562186535242E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.845532285292664 AbsDistanceLastNode : 0.502486379923817 Line search finished Iter because ProjGradient( 32 ) = -1.088773881648254E-02 step = 2.04837027336385 Line search LOOP, ICALL= 9 lambda = 3.438089670309246E-02 L= 32 LA= 25 ITall = 182 + 9 energy= -495.663451712 PES full gradient norm 3.169560626237040E-02 projected grad norm 1.687996324654810E-02 C(x) = 4.201933766212473E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.814035505316156 AbsDistanceLastNode : 0.521928655901087 Line search finished Iter because ProjGradient( 32 ) = -9.764392710238696E-03 step = 2.15709491515294 Line search LOOP, ICALL= 10 lambda = 3.169560316634393E-02 L= 32 LA= 25 ITall = 182 + 10 energy= -495.664513386 PES full gradient norm 2.949646659345637E-02 projected grad norm 1.577557868315943E-02 C(x) = 5.864686167256217E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.786259873481844 AbsDistanceLastNode : 0.540366450679915 finish = true 10 0 -4.957D+02 1.578D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 10 under succsessful IFLAG= 0 f(x*) = -4.95664513D+02 f(x*) = -4.95664513D+02 0.5923865037 -0.4377110682 0.0531744857 0.1526137463 -0.2501255425 1.0366708025 0.9640967868 0.0877431255 1.6914411771 -0.4072089016 -1.5567351012 1.5799904770 -0.5852113024 0.5527572793 0.9515982497 0.3084969511 -2.5921273222 1.5661118130 -1.6685148077 -1.5041935766 2.1109182352 -2.5607642288 -2.5600032155 2.6455043324 -2.1347760911 -0.6064004505 2.0326836897 -3.8392648709 -2.6962933291 1.8036888358 -2.9569204084 -2.2448043984 3.6224622116 -2.0073818401 -3.7601736846 3.4500611825 -2.8922450689 -4.4498688339 4.0160465647 -0.7138759602 -3.6782255697 3.8604480638 -0.3360363428 -3.8833701599 5.2578431204 -0.0337898287 -3.3413507820 3.1811856894 -1.1798335150 -4.3261658813 5.7893441765 -0.0923790157 -2.9151785280 5.7216834006 0.5316380021 -4.5404965143 5.3552553807 -4.4124754662 -1.7615727454 1.9019039201 -4.4475557885 -3.5007754840 2.2236087013 -3.6625079256 -2.8773371958 0.7393567208 C(x)= 5.864685580787658E-11 new step: finish is T energy= -495.664513386 istatus = 1 at the end of frame of CGFAM L= 32 LA= 25 ITall = 193 + 0 istatus = 1 Projector direction Rs h -0.02342443 0.00260785 -0.00482361 c -0.01177127 0.00549002 -0.00018850 h -0.00068405 -0.00788162 -0.00775813 c -0.02104910 0.01116094 0.00580342 h -0.00121960 0.01554811 0.00886054 o -0.01931112 0.01314379 0.02730800 n -0.02580682 0.01400854 -0.00824321 c -0.04368177 0.01433244 -0.00454733 h -0.02591674 0.01211147 -0.02349781 c 0.05688049 -0.11020525 -0.13342537 h -0.17515234 0.81306004 -0.20160878 c -0.03189049 -0.01787566 0.02539792 o -0.02520357 0.04509415 0.02896613 n -0.03770664 0.05117849 0.03420731 c -0.05315208 0.00906979 0.03151241 h -0.03633222 0.06497568 0.04160652 h -0.07190396 0.01850596 0.00806587 h -0.04103797 -0.00054660 0.04373105 h -0.06742160 -0.00841758 0.03274056 h 0.02669498 -0.13173832 -0.26694147 h 0.04448159 -0.09594473 -0.12348315 h 0.17775580 -0.18841564 -0.08552453 old c. o. m.: ( -1.42643224420909 -2.40192768083182 2.75413551047727 ) 32 25 9.900000000000001E-03 193 0 predictor step to LA+1 = 26 being node = 25 energy before predictor -495.664513386 Predictor: go with LA one step further 32 26 9.900000000000001E-03 193 0 Distance of Predictor Point 0.452160705023964 guess point of predictor 1 0.599072288885714 -0.43447177274286 5.258998774285715E-02 6 0.158427496828571 -0.248670465 1.03600283071429 1 0.968319817257143 9.072796471428571E-02 1.69181758037143 6 -0.40047662994286 -1.55607180102857 1.57645112314286 1 -0.58142197348571 0.552421953685714 0.950981785457143 8 0.313639529514286 -2.59279113331429 1.56215412542857 7 -1.66345226374286 -1.5036459228 2.1026272016 6 -2.54728819611429 -2.56060675614286 2.63025714205714 1 -2.12973607808571 -0.60605567185714 2.0260041626 6 -3.84374760362857 -2.67341099637143 1.83133557354286 1 -2.90342449291429 -2.6748956272 3.68853046708571 6 -2.01042057722857 -3.72254372965714 3.44574772785714 8 -2.90573820191429 -4.43834785762857 4.01014534117143 7 -0.71556768017143 -3.6853522026 3.85439519754286 6 -0.33653986525714 -3.87379213705714 5.25353053177143 1 -3.186199602857143E-02 -3.36129924171429 3.17297544805714 1 -1.17558401285714 -4.31763861254286 5.79195386557143 1 -9.583115631428571E-02 -2.90349759542857 5.71458248622857 1 0.5338780018 -4.52739115511429 5.35154089774286 1 -4.40882654245714 -1.73816878177143 1.95250236008571 1 -4.44834339014286 -3.48030284342857 2.25111174397143 1 -3.69358579337143 -2.84025273925714 0.762451617828572 Node 26 ITall 193 32 26 9.900000000000001E-03 193 0 L= 32 LA= 26 ITall = 193 + 0 energy= -495.610726477 PES full gradient norm 9.389179406205370E-02 projected grad norm 5.409245920478482E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.956D+02 GNORM= 5.409D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 18.48686516966119 Line search LOOP, ICALL= 1 lambda = 9.389178467287522E-02 L= 32 LA= 26 ITall = 193 + 1 energy= -495.620456047 PES full gradient norm 7.985744890970749E-02 projected RS 3.873301364406129E-10 projected grad norm 4.116032793600646E-02 C(x) = 1.741139394120794E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.04977898992292 AbsDistanceLastNode : 0.430719903298089 Line search finished Iter because ProjGradient( 32 ) = -2.008943097559071E-02 1 2 -4.956D+02 4.116D-02 1.8D+00 0.0D+00 step = 3.02241327869207 Line search LOOP, ICALL= 2 lambda = 7.985744095443334E-02 L= 32 LA= 26 ITall = 193 + 2 energy= -495.627133377 PES full gradient norm 7.426244108863284E-02 projected grad norm 3.797923380425781E-02 C(x) = 4.516948729112180E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.07047135398519 AbsDistanceLastNode : 0.422394026090138 Line search finished Iter because ProjGradient( 32 ) = -1.928112981271553E-02 step = 2.05543289750557 Line search LOOP, ICALL= 3 lambda = 7.426243374143607E-02 L= 32 LA= 26 ITall = 193 + 3 energy= -495.632642307 PES full gradient norm 6.852423279128356E-02 projected grad norm 3.457283058553962E-02 C(x) = 2.679707193989356E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.06315021506438 AbsDistanceLastNode : 0.425302745197283 Line search finished Iter because ProjGradient( 32 ) = -1.788177072248061E-02 step = 2.11183785598018 Line search LOOP, ICALL= 4 lambda = 6.852422598575583E-02 L= 32 LA= 26 ITall = 193 + 4 energy= -495.637177149 PES full gradient norm 6.333182737170948E-02 projected grad norm 3.199144599396529E-02 C(x) = 1.128085125312595E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.03566291662388 AbsDistanceLastNode : 0.43659061048352 Line search finished Iter because ProjGradient( 32 ) = -1.667285384127331E-02 step = 2.04380842009994 Line search LOOP, ICALL= 5 lambda = 6.333182105826886E-02 L= 32 LA= 26 ITall = 193 + 5 energy= -495.640951595 PES full gradient norm 5.840458559791178E-02 projected grad norm 2.896379112942949E-02 C(x) = 1.280582237472849E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.996506403621986 AbsDistanceLastNode : 0.453745910092 Line search finished Iter because ProjGradient( 32 ) = -1.523749974022476E-02 step = 2.13498572496979 Line search LOOP, ICALL= 6 lambda = 5.840457977986400E-02 L= 32 LA= 26 ITall = 193 + 6 energy= -495.644072908 PES full gradient norm 5.415086427017818E-02 projected grad norm 2.692012495983070E-02 C(x) = 2.804816275070454E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.953405050884127 AbsDistanceLastNode : 0.474258768195804 Line search finished Iter because ProjGradient( 32 ) = -1.412702580803511E-02 step = 2.02579138346081 Line search LOOP, ICALL= 7 lambda = 5.415085890417658E-02 L= 32 LA= 26 ITall = 193 + 7 energy= -495.646707527 PES full gradient norm 5.015359279406607E-02 projected grad norm 2.439925151572180E-02 C(x) = 1.204038431457111E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.909824810062865 AbsDistanceLastNode : 0.496975571585833 Line search finished Iter because ProjGradient( 32 ) = -1.285646611311521E-02 step = 2.13029223272955 Line search LOOP, ICALL= 8 lambda = 5.015358779977797E-02 L= 32 LA= 26 ITall = 193 + 8 energy= -495.648913329 PES full gradient norm 4.676024432881423E-02 projected grad norm 2.281969580638177E-02 C(x) = -7.540600088784544E-13 step = 1.75000000002308 NormedDistanceLastNode: 0.869185361571623 AbsDistanceLastNode : 0.52021205719156 Line search finished Iter because ProjGradient( 32 ) = -1.193079024959835E-02 step = 2.00065108886536 Line search LOOP, ICALL= 9 lambda = 4.676023965147065E-02 L= 32 LA= 26 ITall = 193 + 9 energy= -495.650806404 PES full gradient norm 4.356096820655569E-02 projected grad norm 2.077429246071540E-02 C(x) = 6.295032637521070E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.83137075557638 AbsDistanceLastNode : 0.543873719385867 Line search finished Iter because ProjGradient( 32 ) = -1.086612975431086E-02 step = 2.11156895246079 Line search LOOP, ICALL= 10 lambda = 4.356096396062238E-02 L= 32 LA= 26 ITall = 193 + 10 energy= -495.652415095 PES full gradient norm 4.086139909499739E-02 projected grad norm 1.956804741927704E-02 C(x) = 6.468758514954764E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.797723256566056 AbsDistanceLastNode : 0.566813993828351 Line search finished Iter because ProjGradient( 32 ) = -1.012276984121294E-02 step = 1.9724025126775 Line search LOOP, ICALL= 11 lambda = 4.086139512206116E-02 L= 32 LA= 26 ITall = 193 + 11 energy= -495.653819807 PES full gradient norm 3.830168805998111E-02 projected grad norm 1.792537045375764E-02 C(x) = 9.344895864071834E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.767066073039099 AbsDistanceLastNode : 0.589467740676515 finish = true 11 0 -4.957D+02 1.793D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 11 under succsessful IFLAG= 0 f(x*) = -4.95653820D+02 f(x*) = -4.95653820D+02 0.6092831270 -0.4458172516 0.0619882931 0.1563196981 -0.2600668593 1.0397560618 0.9563414487 0.0912693964 1.7019940432 -0.3927959925 -1.5734233501 1.5809146291 -0.5904879586 0.5331851126 0.9438304297 0.3240895964 -2.6065744225 1.5379736473 -1.6452252641 -1.5251840673 2.1415888824 -2.5316302779 -2.5820945601 2.6837258846 -2.1081135138 -0.6302714853 2.0768377948 -3.8884743523 -2.5940007516 1.9523877698 -2.8355265467 -2.3677266359 3.7251767580 -1.9645281559 -3.8286109013 3.4116646646 -2.8373821465 -4.5385778021 3.9716125908 -0.6666738429 -3.7375746751 3.8168304368 -0.2758147751 -3.9099742260 5.2163473074 0.0054197993 -3.3927697920 3.1322295953 -1.1042149399 -4.3615487357 5.7647183818 -0.0469327393 -2.9296556828 5.6635705869 0.6063589711 -4.5470738674 5.3175321266 -4.4090958633 -1.6504214419 2.1859221694 -4.4961430035 -3.4079182565 2.3547123224 -3.8227018085 -2.6833006491 0.8628922642 C(x)= 9.344894929582341E-11 new step: finish is T energy= -495.653819807 istatus = 1 at the end of frame of CGFAM L= 32 LA= 26 ITall = 205 + 0 istatus = 1 Projector direction Rs h -0.02119821 -0.00038121 -0.00329635 c -0.01220296 0.00309717 0.00012361 h -0.00304377 -0.00754538 -0.00602505 c -0.01968294 0.00784389 0.00643860 h -0.00323479 0.01164248 0.00652506 o -0.01743188 0.00990636 0.02244845 n -0.02218723 0.01023748 -0.00060945 c -0.04029024 0.01084194 0.00610956 h -0.02240002 0.00895607 -0.01271989 c 0.04263272 -0.09553058 -0.11869979 h -0.16320392 0.86170564 -0.18650231 c -0.02052352 -0.03616634 0.02267509 o -0.00925647 0.02646433 0.02713585 n -0.02573334 0.04249109 0.03009939 c -0.03745795 0.00028410 0.02686047 h -0.02702673 0.06050835 0.03666587 h -0.05423363 0.00764983 0.00531165 h -0.02640430 -0.00836848 0.03802716 h -0.04967120 -0.01500869 0.02678151 h 0.01217513 -0.10931627 -0.23144377 h 0.03205089 -0.08381416 -0.11039864 h 0.14851056 -0.16394634 -0.08423954 old c. o. m.: ( -1.40717857000909 -2.40673322293636 2.77928212 ) 32 26 1.089000000000000E-02 205 0 predictor step to LA+1 = 27 being node = 26 energy before predictor -495.653819807 Predictor: go with LA one step further 32 27 1.089000000000000E-02 205 0 Distance of Predictor Point 0.495735158170021 guess point of predictor 1 0.614267105833333 -0.440687043 5.983741091666667E-02 6 0.162484748416667 -0.25671238275 1.0384625515 1 0.962560873916667 9.416399700000000E-02 1.70067436933333 6 -0.38734382708333 -1.56986812508333 1.57663135758333 1 -0.58518763216667 0.536055927166667 0.944405858083333 8 0.327490497 -2.60494101875 1.53804603941667 7 -1.64320055341667 -1.52104672275 2.12680423533333 6 -2.52076389825 -2.57911680008333 2.65956723716667 1 -2.1066772615 -0.62589073775 2.06168599566667 6 -3.88550262691667 -2.58435345966667 1.9598591415 1 -2.79334695558333 -2.84901269658333 3.78513729833333 6 -1.97521562991667 -3.77330308441667 3.4130317205 8 -2.86226795541667 -4.51035183508333 3.97213349233333 7 -0.67651453575 -3.73599756258333 3.817038364 6 -0.28643914591667 -3.894365855 5.21823192283333 1 1.133999416666667E-03 -3.40747316 3.13081032941667 1 -1.11186028325 -4.34570311308333 5.77186731816667 1 -5.853461608333333E-02 -2.913615069 5.66497165575 1 0.59651880925 -4.53068805616667 5.31948577216667 1 -4.40540205275 -1.64164203491667 2.19761730783333 1 -4.48896400291667 -3.39950971375 2.364948602 1 -3.83226034041667 -2.67237487425 0.8692470535 Node 27 ITall 205 32 27 1.089000000000000E-02 205 0 L= 32 LA= 27 ITall = 205 + 0 energy= -495.582280321 PES full gradient norm 0.105284534153051 projected grad norm 5.187299316248466E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.956D+02 GNORM= 5.187D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 19.27785421751193 Line search LOOP, ICALL= 1 lambda = 0.105284523624598 L= 32 LA= 27 ITall = 205 + 1 energy= -495.59153601 PES full gradient norm 9.029845977651997E-02 projected RS 2.964039692701881E-10 projected grad norm 3.923933580481405E-02 C(x) = 3.959036484063594E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.05627102281022 AbsDistanceLastNode : 0.469325719881166 Line search finished Iter because ProjGradient( 32 ) = -1.628008673557104E-02 1 2 -4.956D+02 3.924D-02 1.8D+00 0.0D+00 step = 3.05828088376999 Line search LOOP, ICALL= 2 lambda = 9.029845081595803E-02 L= 32 LA= 27 ITall = 205 + 2 energy= -495.59783173 PES full gradient norm 8.748819022692290E-02 projected grad norm 3.743513756481397E-02 C(x) = 3.062028148398399E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.09113246982903 AbsDistanceLastNode : 0.454330864379554 Line search finished Iter because ProjGradient( 32 ) = -1.546066791898497E-02 step = 1.9227484815232 Line search LOOP, ICALL= 3 lambda = 8.748818153169025E-02 L= 32 LA= 27 ITall = 205 + 3 energy= -495.603618087 PES full gradient norm 8.480664817301736E-02 projected grad norm 3.637013978621646E-02 C(x) = -3.016224856683403E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.10510230257711 AbsDistanceLastNode : 0.448587571498099 Line search finished Iter because ProjGradient( 32 ) = -1.519236905418811E-02 step = 1.85398823974619 Line search LOOP, ICALL= 4 lambda = 8.480663963956946E-02 L= 32 LA= 27 ITall = 205 + 4 energy= -495.608989123 PES full gradient norm 8.163186408968354E-02 projected grad norm 3.465021432210667E-02 C(x) = 5.508787870311949E-12 step = 1.75000000002308 NormedDistanceLastNode: 1.09727434763077 AbsDistanceLastNode : 0.451787795131101 Line search finished Iter because ProjGradient( 32 ) = -1.479347993955182E-02 step = 1.92804043968896 Line search LOOP, ICALL= 5 lambda = 8.163185593613832E-02 L= 32 LA= 27 ITall = 205 + 5 energy= -495.613830038 PES full gradient norm 7.806413400179904E-02 projected grad norm 3.302450435032998E-02 C(x) = -2.437337137672912E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.0710392161251 AbsDistanceLastNode : 0.462854348100842 Line search finished Iter because ProjGradient( 32 ) = -1.435407269449525E-02 step = 1.92653668248934 Line search LOOP, ICALL= 6 lambda = 7.806412615273302E-02 L= 32 LA= 27 ITall = 205 + 6 energy= -495.618156712 PES full gradient norm 7.427422948280150E-02 projected grad norm 3.112577974766273E-02 C(x) = -3.457199890949392E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.03244164706442 AbsDistanceLastNode : 0.48015804048545 Line search finished Iter because ProjGradient( 32 ) = -1.372803753155130E-02 step = 1.9700179584997 Line search LOOP, ICALL= 7 lambda = 7.427422199487831E-02 L= 32 LA= 27 ITall = 205 + 7 energy= -495.621976194 PES full gradient norm 7.050800439153179E-02 projected grad norm 2.941257134035673E-02 C(x) = -5.016225108900318E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.987695885620836 AbsDistanceLastNode : 0.501910725140276 Line search finished Iter because ProjGradient( 32 ) = -1.307190426336901E-02 step = 1.95980355667092 Line search LOOP, ICALL= 8 lambda = 7.050799725294812E-02 L= 32 LA= 27 ITall = 205 + 8 energy= -495.625346967 PES full gradient norm 6.682158320323572E-02 projected grad norm 2.759073267097705E-02 C(x) = -6.291000186064988E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.941284905862936 AbsDistanceLastNode : 0.526657927989984 Line search finished Iter because ProjGradient( 32 ) = -1.233752396125775E-02 step = 1.98873798661259 Line search LOOP, ICALL= 9 lambda = 6.682157641098556E-02 L= 32 LA= 27 ITall = 205 + 9 energy= -495.628308489 PES full gradient norm 6.334687582027723E-02 projected grad norm 2.600715194798916E-02 C(x) = -4.467081739234491E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.896271004541176 AbsDistanceLastNode : 0.553108552723738 Line search finished Iter because ProjGradient( 32 ) = -1.164222355170739E-02 step = 1.96960403445137 Line search LOOP, ICALL= 10 lambda = 6.334686940741635E-02 L= 32 LA= 27 ITall = 205 + 10 energy= -495.630921678 PES full gradient norm 6.005819042008703E-02 projected grad norm 2.438296881127419E-02 C(x) = -1.801377970400697E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.854033824910253 AbsDistanceLastNode : 0.580463142923075 Line search finished Iter because ProjGradient( 32 ) = -1.092835934836585E-02 step = 1.99090470309258 Line search LOOP, ICALL= 11 lambda = 6.005818438274446E-02 L= 32 LA= 27 ITall = 205 + 11 energy= -495.633225539 PES full gradient norm 5.702894970243446E-02 projected grad norm 2.301106582495705E-02 C(x) = -5.630933740119470E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.815385928369018 AbsDistanceLastNode : 0.607976101772591 finish = true 11 0 -4.956D+02 2.301D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 11 under succsessful IFLAG= 0 f(x*) = -4.95633226D+02 f(x*) = -4.95633226D+02 0.6276547657 -0.4502207607 0.0703294907 0.1629291657 -0.2677861678 1.0431590420 0.9522539754 0.0956726070 1.7121669244 -0.3765265124 -1.5881856320 1.5818972102 -0.5921382680 0.5165403990 0.9382890487 0.3410596343 -2.6185646567 1.5108462248 -1.6211317600 -1.5472264973 2.1717702486 -2.5031059362 -2.6068553340 2.7112898527 -2.0850691449 -0.6479252943 2.1141825420 -3.9233704666 -2.4914014545 2.1115466931 -2.7253969243 -2.5711574183 3.8131141619 -1.9302155403 -3.8901499177 3.3673341577 -2.7972278058 -4.6197567613 3.9188974905 -0.6277238331 -3.7975596820 3.7685353635 -0.2307068111 -3.9240804516 5.1731510973 0.0390853585 -3.4541842863 3.0791354209 -1.0434224780 -4.3830299781 5.7388927615 -0.0210469553 -2.9289620590 5.5987486242 0.6668168958 -4.5378325937 5.2836637386 -4.3756892625 -1.5511093413 2.4756858301 -4.5343448059 -3.3107107704 2.4974166035 -3.9693884315 -2.4846185922 1.0155243853 C(x)= -5.630933177026153E-11 new step: finish is T energy= -495.633225539 istatus = 1 at the end of frame of CGFAM L= 32 LA= 27 ITall = 217 + 0 istatus = 1 Projector direction Rs h -0.01834930 -0.00392860 -0.00113134 c -0.01271702 0.00002894 0.00072367 h -0.00617309 -0.00714025 -0.00361880 c -0.01757818 0.00342562 0.00711807 h -0.00585341 0.00646792 0.00387840 o -0.01474608 0.00578705 0.01604480 n -0.01697963 0.00485600 0.00843513 c -0.03579441 0.00691626 0.01975151 h -0.01719600 0.00438703 0.00081973 c 0.02598372 -0.07504265 -0.09411178 h -0.14299782 0.91239866 -0.16789438 c -0.00724768 -0.05835496 0.01762237 o 0.01029184 0.00141349 0.02191190 n -0.01117587 0.03021580 0.02300531 c -0.01825456 -0.01056323 0.01933489 h -0.01579373 0.05375575 0.02881051 h -0.03223173 -0.00565073 0.00054714 h -0.00903992 -0.01759141 0.02858832 h -0.02769642 -0.02262905 0.01838289 h -0.00076119 -0.08162220 -0.17859721 h 0.01688651 -0.06661210 -0.08941528 h 0.11066257 -0.12746074 -0.07310226 old c. o. m.: ( -1.38939568820455 -2.41177748378182 2.8043444051 ) 32 27 1.197900000000000E-02 217 0 predictor step to LA+1 = 28 being node = 27 energy before predictor -495.633225539 Predictor: go with LA one step further 32 28 1.197900000000000E-02 217 0 Distance of Predictor Point 0.562072540905304 guess point of predictor 1 0.62996121256 -0.44318380856 6.608019256000000E-02 6 0.16900533256 -0.26221693424 1.0409262336 1 0.96053478032 9.826548560000001E-02 1.70854873952 6 -0.37323780992 -1.5809669056 1.57656076816 1 -0.5854478144 0.5233143192 0.94008783896 8 0.34174670744 -2.61420652536 1.51635857984 7 -1.623520808 -1.53785319784 2.14799239888 6 -2.49577114896 -2.5983298672 2.67678668216 1 -2.08795451592 -0.63913763544 2.0885314336 6 -3.91282517328 -2.5003445636 2.08868055448 1 -2.69680733944 -3.10801453464 3.86747932952 6 -1.94990303224 -3.81147273416 3.37784072616 8 -2.83512164464 -4.56964980904 3.9300655924 7 -0.64732266648 -3.7836701456 3.7784438908 6 -0.25247764888 -3.90252916128 5.18405187784 1 2.720928680000000E-02 -3.45954542904 3.08805113672 1 -1.0647553824 -4.35971898248 5.7526366092 1 -4.014636424000000E-02 -2.9098520472 5.61339429936 1 0.64291711664 -4.52001787496 5.29278179088 1 -4.37793801 -1.56043647304 2.43176726408 1 -4.51808964472 -3.32006201632 2.4811592828 1 -3.9515213452 -2.51124407376 0.99262370824 Node 28 ITall 217 32 28 1.197900000000000E-02 217 0 L= 32 LA= 28 ITall = 217 + 0 energy= -495.534365156 PES full gradient norm 0.127399809960207 projected grad norm 7.472259537858890E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.955D+02 GNORM= 7.472D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 13.38283279601923 Line search LOOP, ICALL= 1 lambda = 0.127399797220227 L= 32 LA= 28 ITall = 217 + 1 energy= -495.549246057 PES full gradient norm 6.923959595179097E-02 projected RS 3.059067320754999E-10 projected grad norm 2.783132900139784E-02 C(x) = -1.604019066007989E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.02834131981513 AbsDistanceLastNode : 0.546581694301998 finish = true 1 0 -4.955D+02 2.783D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 1 under succsessful IFLAG= 0 f(x*) = -4.95549246D+02 f(x*) = -4.95549246D+02 0.6319368165 -0.4434381682 0.0668553137 0.1698402546 -0.2628016504 1.0412182692 0.9605283841 0.0989897436 1.7096151340 -0.3687227026 -1.5826188438 1.5753322962 -0.5853304217 0.5219837981 0.9396698224 0.3433695684 -2.6151298689 1.5138306090 -1.6255923031 -1.5415379636 2.1545574682 -2.4842206366 -2.6029198114 2.6597833297 -2.0845264563 -0.6407894978 2.0918088349 -3.9139851513 -2.4891779220 2.1111137784 -2.7599472082 -3.0813895093 3.9493086200 -1.9207085064 -3.8096807603 3.3546103753 -2.8449799651 -4.5943812756 3.9326153537 -0.6414440175 -3.7898524764 3.7724249803 -0.2495236101 -3.9030430448 5.1798465373 0.0308865863 -3.4679826212 3.0820130142 -1.0590330963 -4.3615273482 5.7503543999 -0.0382970882 -2.9083281288 5.6070464164 0.6475115309 -4.5179744488 5.2890774350 -4.3770114762 -1.5485765476 2.4607501410 -4.5223503825 -3.3104057780 2.4949183706 -3.9634977777 -2.4918081758 1.0070408750 C(x)= -1.604018905606098E-11 new step: finish is T energy= -495.549246057 istatus = 1 at the end of frame of CGFAM L= 32 LA= 28 ITall = 219 + 0 istatus = 1 Projector direction Rs h -0.01478630 -0.00716404 0.00129268 c -0.01285771 -0.00321805 0.00147729 h -0.00933967 -0.00660128 -0.00083245 c -0.01488911 -0.00146696 0.00782765 h -0.00838049 0.00074161 0.00136337 o -0.01137334 0.00146809 0.00875283 n -0.01119634 -0.00121119 0.01833648 c -0.02980364 0.00133479 0.03372073 h -0.01114651 -0.00076251 0.01477246 c 0.00991403 -0.05060664 -0.06114361 h -0.11831173 0.95119108 -0.14611676 c 0.00672048 -0.08322252 0.00953965 o 0.02984145 -0.02547983 0.01305116 n 0.00374141 0.01576128 0.01338654 c 0.00111359 -0.02118278 0.00953773 h -0.00426360 0.04411808 0.01815780 h -0.00939821 -0.01885893 -0.00577160 h 0.00763476 -0.02583359 0.01570440 h -0.00495399 -0.02898385 0.00821496 h -0.00806997 -0.05176028 -0.11190366 h 0.00174186 -0.04527735 -0.06082581 h 0.06873191 -0.08201610 -0.05107675 old c. o. m.: ( -1.39341352995455 -2.42465410450909 2.80653597156364 ) 32 28 1.317690000000000E-02 219 0 predictor step to LA+1 = 29 being node = 28 energy before predictor -495.549246057 Predictor: go with LA one step further 32 29 1.317690000000000E-02 219 0 Distance of Predictor Point 0.570580923970176 guess point of predictor 1 0.633749362375 -0.43633762615 6.241223527500001E-02 6 0.17570769095 -0.2570862378 1.0389124519 1 0.968810788075 0.1014015577 1.7057303505 6 -0.36656277695 -1.57498713285 1.57030297215 1 -0.578669316275 0.529090348575 0.9415731168 8 0.3436509263 -2.610540901675 1.51997495675 7 -1.627463477325 -1.5312434727 2.12913835115 6 -2.47977347745 -2.59324685855 2.629530997275 1 -2.088268842225 -0.63158887335 2.065338376175 6 -3.903149863475 -2.5009126915 2.0826393338 1 -2.71557265615 -3.624902881975 3.983216465 6 -1.9476946298 -3.731451570225 3.370924531475 8 -2.880409223825 -4.5380914567 3.943146015275 7 -0.662512513125 -3.7744173573 3.783838235225 6 -0.272032957575 -3.8813632836 5.191798652975 1 1.809118972500000E-02 -3.4712344659 3.09243826065 1 -1.081796572225 -4.33776426115 5.764668799925 1 -5.785881615000001E-02 -2.8895990966 5.6232790623 1 0.622463148175 -4.5006705866 5.29912157625 1 -4.37949185715 -1.5608686607 2.40958585575 1 -4.505030036875 -3.3221710835 2.47522127795 1 -3.942636583275 -2.52329263185 0.98053590625 Node 29 ITall 219 32 29 1.317690000000000E-02 219 0 L= 32 LA= 29 ITall = 219 + 0 energy= -495.460424275 PES full gradient norm 0.315908660173182 projected grad norm 0.277164041631185 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.955D+02 GNORM= 2.772D-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 3.60797163336102 Line search LOOP, ICALL= 1 lambda = 0.315908628582319 L= 32 LA= 29 ITall = 219 + 1 energy= -495.58788454 PES full gradient norm 8.172069283186308E-02 projected RS 2.939309703520062E-10 projected grad norm 5.779114992392636E-02 C(x) = 1.859305960062729E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.801756951732316 AbsDistanceLastNode : 0.711663207580989 Line search finished Iter because ProjGradient( 31 ) = 4.154557729044486E-02 1 2 -4.956D+02 5.779D-02 1.8D+00 0.0D+00 step = 40.2521560530943 Line search LOOP, ICALL= 2 lambda = 8.172068469233246E-02 L= 32 LA= 29 ITall = 219 + 2 energy= -495.604270899 PES full gradient norm 7.032937658412154E-02 projected grad norm 4.732071948060766E-02 C(x) = 9.407367463146188E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.762999904765538 AbsDistanceLastNode : 0.747812575606427 Line search finished Iter because ProjGradient( 31 ) = 3.821661361430011E-02 step = 2.61010538448925 Line search LOOP, ICALL= 3 lambda = 7.032936956764747E-02 L= 32 LA= 29 ITall = 219 + 3 energy= -495.614117878 PES full gradient norm 6.271915656189875E-02 projected grad norm 3.974661448264467E-02 C(x) = 1.867333100213225E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.719725691631343 AbsDistanceLastNode : 0.792775540187939 Line search finished Iter because ProjGradient( 31 ) = 3.327359419186431E-02 step = 2.48050691537377 Line search LOOP, ICALL= 4 lambda = 6.271915032266205E-02 L= 32 LA= 29 ITall = 219 + 4 energy= -495.62127661 PES full gradient norm 5.680240699708426E-02 projected grad norm 3.417991243932145E-02 C(x) = 6.449341278039200E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.682532975954032 AbsDistanceLastNode : 0.835975614471416 Line search finished Iter because ProjGradient( 31 ) = 2.813609166481799E-02 step = 2.36644514551614 Line search LOOP, ICALL= 5 lambda = 5.680240142970760E-02 L= 32 LA= 29 ITall = 219 + 5 energy= -495.626598087 PES full gradient norm 5.123256903141353E-02 projected grad norm 2.903937000874362E-02 C(x) = 6.789247202626525E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.651917320038146 AbsDistanceLastNode : 0.87523510487003 Line search finished Iter because ProjGradient( 31 ) = 2.356153370428539E-02 step = 2.42440716925301 Line search LOOP, ICALL= 6 lambda = 5.123256402696896E-02 L= 32 LA= 29 ITall = 219 + 6 energy= -495.630627987 PES full gradient norm 4.652903711116559E-02 projected grad norm 2.522495448736079E-02 C(x) = 2.599386260708145E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.627458404548006 AbsDistanceLastNode : 0.909352587891779 Line search finished Iter because ProjGradient( 31 ) = 1.982804409522506E-02 step = 2.3192717965151 Line search LOOP, ICALL= 7 lambda = 4.652903250375159E-02 L= 32 LA= 29 ITall = 219 + 7 energy= -495.63376642 PES full gradient norm 4.241534618907747E-02 projected grad norm 2.206554032229538E-02 C(x) = 2.326076635993102E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.60734156857127 AbsDistanceLastNode : 0.939472865841259 Line search finished Iter because ProjGradient( 31 ) = 1.689644554654998E-02 step = 2.28701860830204 Line search LOOP, ICALL= 8 lambda = 4.241534198824961E-02 L= 32 LA= 29 ITall = 219 + 8 energy= -495.636271487 PES full gradient norm 3.900824493735493E-02 projected grad norm 1.968720179975020E-02 C(x) = -2.466638972611380E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.590777439521641 AbsDistanceLastNode : 0.965813664841673 Line search finished Iter because ProjGradient( 31 ) = 1.458372424543272E-02 step = 2.1983619364484 Line search LOOP, ICALL= 9 lambda = 3.900824099336464E-02 L= 32 LA= 29 ITall = 219 + 9 energy= -495.638323792 PES full gradient norm 3.611402372783354E-02 projected grad norm 1.771591955576999E-02 C(x) = -5.475909905638260E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.576660846477761 AbsDistanceLastNode : 0.989456675366949 finish = true 9 0 -4.956D+02 1.772D-02 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 9 under succsessful IFLAG= 0 f(x*) = -4.95638324D+02 f(x*) = -4.95638324D+02 0.6207022433 -0.4425825796 0.0660758133 0.1675255310 -0.2578359383 1.0438255303 0.9633626767 0.1024794923 1.7053158073 -0.3719801617 -1.5708059414 1.5754108677 -0.5882301782 0.5273939610 0.9454154402 0.3367531719 -2.6111470456 1.5200752762 -1.6241274310 -1.5341734454 2.1244733217 -2.4380538896 -2.6247774934 2.5805222371 -2.1026123328 -0.6402585224 2.0813138750 -3.8693501267 -2.5360013779 2.0734113326 -3.3759598377 -3.6583251874 4.3568229706 -1.9059832941 -3.6561532981 3.3083376629 -2.8782892120 -4.4536377298 3.9914200202 -0.6207152691 -3.7859807867 3.7574871403 -0.2750960461 -3.8967227042 5.1798342376 0.0925247526 -3.4778410403 3.0964547893 -1.0928652136 -4.3621328521 5.7334227514 -0.0659609814 -2.9094134735 5.6258967670 0.6160729916 -4.5188098051 5.3032415096 -4.3487101245 -1.5903401266 2.3772577105 -4.4906844881 -3.3533433938 2.4462454517 -3.9040182173 -2.5653559257 0.9751408995 C(x)= -5.475909358047324E-11 new step: finish is T energy= -495.638323792 istatus = 1 at the end of frame of CGFAM L= 32 LA= 29 ITall = 229 + 0 istatus = 1 Projector direction Rs h -0.01005371 -0.01034869 0.00433877 c -0.01243618 -0.00676667 0.00260928 h -0.01254586 -0.00583900 0.00266205 c -0.01099814 -0.00717162 0.00864024 h -0.01069185 -0.00579103 -0.00116076 o -0.00686032 -0.00329491 -0.00014603 n -0.00408426 -0.00834588 0.02982368 c -0.02191973 -0.00600676 0.04873297 h -0.00289722 -0.00883687 0.03056430 c -0.00599458 -0.01946058 -0.01507130 h -0.08508493 0.97085319 -0.12095277 c 0.02155884 -0.11156727 -0.00275764 o 0.05019981 -0.05693759 -0.00105077 n 0.01985071 -0.00318136 -0.00041943 c 0.02143154 -0.03148530 -0.00380166 h 0.00864534 0.02965972 0.00286295 h 0.01542223 -0.03196389 -0.01442088 h 0.02340338 -0.03235722 -0.00282624 h 0.01984963 -0.03305356 -0.00394090 h -0.00745118 -0.01770987 -0.02359150 h -0.01448152 -0.01696177 -0.02064869 h 0.01928153 -0.02203954 -0.01281892 old c. o. m.: ( -1.4161679744 -2.44617114609091 2.81215460963636 ) 32 29 1.449459000000000E-02 229 0 predictor step to LA+1 = 30 being node = 29 energy before predictor -495.638323792 Predictor: go with LA one step further 32 30 1.449459000000000E-02 229 0 Distance of Predictor Point 0.621127344583556 guess point of predictor 1 0.626863828866667 -0.4334003864 6.041154220000000E-02 6 0.176120354 -0.25187062553333 1.0398820202 1 0.9734611178 0.104531994866667 1.70156920486667 6 -0.36801444113333 -1.56456796093333 1.5686789118 1 -0.5783821188 0.535065974 0.946037960133333 8 0.339333781266667 -2.6063560304 1.52618618413333 7 -1.62711062066667 -1.52290229693333 2.10060921446667 6 -2.44751325973333 -2.60459432893333 2.56660615806667 1 -2.1015735552 -0.62816801493333 2.04951825 6 -3.8697814178 -2.5360399186 2.0480128884 1 -3.11145622513333 -4.1906977916 4.26619531373333 6 -1.94687319606667 -3.60302353206667 3.3455141086 8 -2.91442514133333 -4.4254991532 3.9858593468 7 -0.6557161794 -3.76669119113333 3.77768409353333 6 -0.29658436406667 -3.86992313613333 5.19577449173333 1 5.491816839999999E-02 -3.47889069353333 3.10554119286667 1 -1.1119391424 -4.3302469014 5.75815250093333 1 -8.282198759999999E-02 -2.884079649 5.64125684466667 1 0.593154661066667 -4.49545953673333 5.31191233973333 1 -4.361451083 -1.59280841773333 2.33686947366667 1 -4.47814599206667 -3.3547179292 2.4362069678 1 -3.89602981153333 -2.5828192838 0.950434266333333 Node 30 ITall 229 32 30 1.449459000000000E-02 229 0 L= 32 LA= 30 ITall = 229 + 0 energy= -494.095638363 PES full gradient norm 6.53041730602103 projected grad norm 5.64494426560145 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.941D+02 GNORM= 5.645D+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.177149667554402 Line search LOOP, ICALL= 1 lambda = 6.53041665297936 L= 32 LA= 30 ITall = 229 + 1 energy= -495.507913286 PES full gradient norm 6.649508552132335E-02 projected RS 3.234044892639151E-10 projected grad norm 6.603224231172025E-02 C(x) = -4.743437462479197E-11 step = 0.230819463729858 NormedDistanceLastNode: 0.512834944991154 AbsDistanceLastNode : 1.21116423646651 Line search finished Iter because ProjGradient( 23 ) = -1.459103207389259E-02 1 2 -4.955D+02 6.603D-02 2.3D-01 9.8D-03 step = 5407.310772838386 Line search LOOP, ICALL= 2 lambda = 6.649507878880531E-02 L= 32 LA= 30 ITall = 229 + 2 energy= -495.515964969 PES full gradient norm 4.969426338760280E-02 projected grad norm 4.895140885183168E-02 C(x) = -9.764849622255142E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.511429742363843 AbsDistanceLastNode : 1.214492027219 Line search finished Iter because ProjGradient( 31 ) = -2.134267323900335E-02 step = 0.993386083372399 Line search LOOP, ICALL= 3 lambda = 4.969425832117430E-02 L= 32 LA= 30 ITall = 229 + 3 energy= -495.522408312 PES full gradient norm 5.067878381103876E-02 projected grad norm 4.982440990287142E-02 C(x) = -1.264065871832247E-10 step = 0.993386083372399 Line search LOOP, ICALL= 4 lambda = -1.750000000023080E-10 L= 32 LA= 30 ITall = 229 + 3 energy= -495.527110013 PES full gradient norm 5.269109074732268E-02 projected grad norm 5.176850951588773E-02 C(x) = -6.318569230117851E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.542430303068231 AbsDistanceLastNode : 1.14508231024369 Line search finished Iter because ProjGradient( 31 ) = -2.418485366126190E-02 step = 1.41863640301639 Line search LOOP, ICALL= 5 lambda = 5.269108537229786E-02 L= 32 LA= 30 ITall = 229 + 5 energy= -495.537843748 PES full gradient norm 5.997485615112236E-02 projected grad norm 5.887976069826271E-02 C(x) = -4.016740773001883E-11 step = 1.41863640301639 Line search LOOP, ICALL= 6 lambda = -1.750000000023080E-10 L= 32 LA= 30 ITall = 229 + 5 energy= -495.540491237 PES full gradient norm 6.198206982286304E-02 projected grad norm 6.084729225539586E-02 C(x) = 3.117318225385676E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.584865436490184 AbsDistanceLastNode : 1.06200042921152 Line search finished Iter because ProjGradient( 31 ) = -2.892526176718534E-02 step = 1.15842443602211 Line search LOOP, ICALL= 7 lambda = 6.198206360247215E-02 L= 32 LA= 30 ITall = 229 + 7 energy= -495.553484094 PES full gradient norm 7.261100388783980E-02 projected grad norm 7.124721456884611E-02 C(x) = 1.293734207491546E-11 step = 1.15842443602211 Line search LOOP, ICALL= 8 lambda = 0.0 L= 32 LA= 30 ITall = 229 + 7 energy= -495.560860665 PES full gradient norm 7.846956776337490E-02 projected grad norm 7.697808329559365E-02 C(x) = -5.252051552451405E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.648184264621125 AbsDistanceLastNode : 0.958257363662809 Line search finished Iter because ProjGradient( 31 ) = -3.673011123072651E-02 step = 0.996241186066036 Line search LOOP, ICALL= 9 lambda = 7.846955986409579E-02 L= 32 LA= 30 ITall = 229 + 9 energy= -495.580207555 PES full gradient norm 9.193973750935129E-02 projected grad norm 9.008049653275942E-02 C(x) = -2.931425959720908E-11 step = 0.996241186066036 Line search LOOP, ICALL= 10 lambda = -1.750000000023080E-10 L= 32 LA= 30 ITall = 229 + 9 energy= -495.596513316 PES full gradient norm 9.912717187937108E-02 projected grad norm 9.696100597675245E-02 C(x) = 8.239135624297546E-12 step = 1.75000000002308 NormedDistanceLastNode: 0.752726961922476 AbsDistanceLastNode : 0.825169518303406 Line search finished Iter because ProjGradient( 31 ) = -4.591308652627958E-02 step = 1.08596077490321 Line search LOOP, ICALL= 11 lambda = 9.912716193994435E-02 L= 32 LA= 30 ITall = 229 + 11 energy= -495.627199955 PES full gradient norm 9.442502582646162E-02 projected grad norm 9.181016298465611E-02 C(x) = -3.712453128658193E-12 step = 1.08596077490321 Line search LOOP, ICALL= 12 lambda = 0.0 L= 32 LA= 30 ITall = 229 + 11 energy= -495.642764424 PES full gradient norm 6.890047325069713E-02 projected grad norm 6.664913606431724E-02 C(x) = 3.945411080903249E-11 step = 1.75000000002308 NormedDistanceLastNode: 0.906778296915781 AbsDistanceLastNode : 0.684982588022003 Line search finished Iter because ProjGradient( 31 ) = -3.013284767425482E-02 step = 4.97982573506175 Line search LOOP, ICALL= 13 lambda = 6.890046642969519E-02 L= 32 LA= 30 ITall = 229 + 13 energy= -495.650364377 PES full gradient norm 2.360928083093771E-02 projected grad norm 2.234314843599742E-02 C(x) = -3.761419036755077E-11 step = 1.75000000002308 Line search LOOP, ICALL= 14 lambda = 0.0 L= 32 LA= 30 ITall = 229 + 13 energy= -495.650742693 PES full gradient norm 9.782187005310288E-03 at IteGS= 13 ok: projNorm 9.652086884884777E-03 less then tolerance 1.449459000000000E-02 SUCCESSFUL CONVERGENCE (no ERROR) f(x*) = 0.00000000D+00 f(x*) = -4.95650743D+02 0.6343335537 -0.4219012961 0.0568824565 0.1871875291 -0.2433817154 1.0385328466 0.9844018842 0.1143901290 1.6993010111 -0.3550459794 -1.5576711855 1.5627750510 -0.5721652670 0.5393317844 0.9491214552 0.3462454644 -2.6017846126 1.5167258904 -1.6237457393 -1.5175704881 2.0744814750 -2.4403497688 -2.6017045778 2.5469996873 -2.1034028866 -0.6278862841 2.0077082281 -3.8632184575 -2.5260955523 2.0525080645 -3.3719386559 -4.1568616433 4.6781750738 -1.9624484047 -3.5805947084 3.3661849127 -2.8977289702 -4.5365361374 3.8988904427 -0.6571240470 -3.7310682395 3.7843419319 -0.3042634472 -3.8540752489 5.1941247370 0.0597528337 -3.4853551244 3.1027192225 -1.1234744423 -4.3264667068 5.7430381991 -0.0986552248 -2.8735615635 5.6561937228 0.5834913668 -4.4812609021 5.3184499872 -4.3456205654 -1.5821555907 2.3572773169 -4.4472886879 -3.3521317550 2.4598688071 -3.9181439128 -2.5716815837 0.9558446203 C(x)= 0.0 new step: finish is F energy= -495.650742693 istatus = 1 at the end of frame of CGFAM L= 32 LA= 30 ITall = 242 + 0 istatus = 1 Projector direction Rs h -0.00410347 -0.01251965 0.00756005 c -0.01081029 -0.00990839 0.00397246 h -0.01473263 -0.00461307 0.00643722 c -0.00585103 -0.01284305 0.00949422 h -0.01190319 -0.01205168 -0.00320028 o -0.00122239 -0.00775368 -0.00980720 n 0.00425043 -0.01667632 0.04230388 c -0.01304954 -0.01516791 0.06138562 h 0.00513345 -0.01563438 0.04563665 c -0.01876145 0.01591095 0.04068183 h -0.05086458 0.95513849 -0.09672269 c 0.03502660 -0.13997692 -0.01869255 o 0.06741806 -0.08914677 -0.01986950 n 0.03486887 -0.02471129 -0.01762856 c 0.03873315 -0.03834254 -0.01939390 h 0.02112907 0.00953817 -0.01586222 h 0.03795400 -0.04147329 -0.02445209 h 0.03398033 -0.03399919 -0.02605656 h 0.04252081 -0.03169470 -0.01622220 h 0.00400081 0.01659418 0.07813683 h -0.02892004 0.01663708 0.02892388 h -0.03178786 0.04737019 0.04074328 old c. o. m.: ( -1.42223644658636 -2.45345559100909 2.81909750635 ) 32 30 9.000000000000000E-03 242 0 predictor step to LA+1 = 31 being node = 30 energy before predictor -495.650742693 Predictor: go with LA one step further 32 31 9.000000000000000E-03 242 0 Distance of Predictor Point 0.757795933070597 guess point of predictor 1 0.63676027685 -0.41846864805 5.298272825000000E-02 6 0.19024876455 -0.2416608577 1.0352639233 1 0.9890299421 0.1115135645 1.69668850555 6 -0.3575644897 -1.55488159275 1.5589950255 1 -0.5654256335 0.5448708922 0.9482022276 8 0.3453702322 -2.5992793063 1.5275669452 7 -1.62841136965 -1.50896524405 2.0636812375 6 -2.4533908844 -2.5829662889 2.54288684365 1 -2.1014494433 -0.61593664205 1.99681761405 6 -3.86693122875 -2.53110627615 2.02486203225 1 -2.97719382795 -4.70615232165 4.3815575369 6 -1.99555070235 -3.5386793542 3.39302595635 8 -2.9422129851 -4.4528790687 3.93681422135 7 -0.6914210235 -3.72959011975 3.80120996595 6 -0.3219122236 -3.83519962445 5.2108898685 1 1.972891685000000E-02 -3.4831725622 3.11321661125 1 -1.13678072115 -4.2964708534 5.77532509955 1 -0.1075996124 -2.85348678175 5.6640853614 1 0.5654046834 -4.46500995105 5.3238519936 1 -4.3662767827 -1.58995029535 2.30668515845 1 -4.45017884395 -3.3547993775 2.43799940355 1 -3.8990984564 -2.59471379185 0.92843281015 Node 31 ITall 242 32 31 9.000000000000000E-03 242 0 L= 32 LA= 31 ITall = 242 + 0 energy= -494.92808289 PES full gradient norm 3.1470724871677 projected grad norm 2.64853860913773 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.949D+02 GNORM= 2.649D+00 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 0.377566706605688 Line search LOOP, ICALL= 1 lambda = 3.14707217246048 L= 32 LA= 31 ITall = 242 + 1 energy= -495.512679598 PES full gradient norm 8.803339322603766E-02 projected RS 3.213167185962630E-10 projected grad norm 8.707286185697792E-02 C(x) = 2.062048860655696E-11 step = 0.377566706605688 Line search LOOP, ICALL= 2 lambda = 0.0 L= 32 LA= 31 ITall = 242 + 1 energy= -495.604662292 PES full gradient norm 0.111355575021542 projected grad norm 0.106923451370338 C(x) = 1.081937957194551E-11 step = 0.230819463729858 NormedDistanceLastNode: 1.07202164525493 AbsDistanceLastNode : 0.706884918252177 Line search finished Iter because ProjGradient( 31 ) = -2.093331622687645E-02 1 3 -4.956D+02 1.069D-01 2.3D-01 3.9D-02 step = 1485.759560344608 Line search LOOP, ICALL= 3 lambda = 0.11135556390492 L= 32 LA= 31 ITall = 242 + 3 energy= -495.61573338 PES full gradient norm 0.104331023493134 projected grad norm 9.941306874977811E-02 C(x) = -2.114260296785103E-11 step = 1.75000000002308 Line search LOOP, ICALL= 4 lambda = 0.0 L= 32 LA= 31 ITall = 242 + 3 energy= -495.614969325 PES full gradient norm 0.10462970906859 projected grad norm 9.972823061858627E-02 C(x) = 7.945584847620507E-11 step = 1.48768293219651 NormedDistanceLastNode: 1.06321815753715 AbsDistanceLastNode : 0.712737952882562 Line search finished Iter because ProjGradient( 24 ) = 5.462960747777260E-03 step = 0.163008654814635 Line search LOOP, ICALL= 5 lambda = 0.104629698623961 L= 32 LA= 31 ITall = 242 + 5 energy= -495.620654484 PES full gradient norm 0.101727762878594 projected grad norm 9.682704374709122E-02 C(x) = 6.183146160874953E-11 step = 0.230819463729858 Line search LOOP, ICALL= 6 lambda = 8.150432740731771E-11 L= 32 LA= 31 ITall = 242 + 5 energy= -495.633776127 PES full gradient norm 8.788527248317382E-02 projected grad norm 8.327142216547181E-02 C(x) = -3.138949603714858E-12 step = 0.815043274073177 Line search LOOP, ICALL= 7 lambda = 1.750000000023080E-10 L= 32 LA= 31 ITall = 242 + 5 energy= -495.647806677 PES full gradient norm 3.751825609316770E-02 projected grad norm 3.493642702996512E-02 C(x) = 9.654290799958332E-11 step = 1.75000000002308 NormedDistanceLastNode: 1.11608180643785 AbsDistanceLastNode : 0.678978842500103 Line search finished Iter because ProjGradient( 31 ) = -1.203162568003457E-02 step = 14.25992698095797 Line search LOOP, ICALL= 8 lambda = 3.751825251029255E-02 L= 32 LA= 31 ITall = 242 + 8 energy= -495.649595007 PES full gradient norm 2.643894869191996E-02 projected grad norm 2.581668498731628E-02 C(x) = -4.249408344734334E-11 step = 1.75000000002308 Line search LOOP, ICALL= 9 lambda = 1.178355593785376E-10 L= 32 LA= 31 ITall = 242 + 8 energy= -495.649830121 PES full gradient norm 1.217661561731581E-02 projected grad norm 1.205109112951613E-02 C(x) = 1.369277394377630E-10 step = 1.17835559378538 NormedDistanceLastNode: 1.11238709947012 AbsDistanceLastNode : 0.681234017754766 Line search finished Iter because ProjGradient( 31 ) = -9.411467497402048E-03 step = 9.6271113948812 Line search LOOP, ICALL= 10 lambda = 1.217661464772728E-02 L= 32 LA= 31 ITall = 242 + 10 energy= -495.650565015 PES full gradient norm 9.462576157284689E-03 projected grad norm 9.357810844124339E-03 C(x) = 1.151414826114014E-10 step = 1.75000000002308 NormedDistanceLastNode: 1.09706799486338 AbsDistanceLastNode : 0.690746550458768 Line search finished Iter because ProjGradient( 31 ) = -7.826699067006252E-03 step = 2.98556732935664 Line search LOOP, ICALL= 11 lambda = 9.462575412524762E-03 L= 32 LA= 31 ITall = 242 + 11 energy= -495.65097812 PES full gradient norm 7.939364904507805E-03 projected grad norm 7.919432976361567E-03 C(x) = 1.401508228048021E-10 step = 1.75000000002308 NormedDistanceLastNode: 1.08523077216661 AbsDistanceLastNode : 0.698280911771139 Line search finished Iter because ProjGradient( 31 ) = -6.682069313927800E-03 step = 2.44342153900914 Line search LOOP, ICALL= 12 lambda = 7.939364355835333E-03 L= 32 LA= 31 ITall = 242 + 12 energy= -495.651263082 PES full gradient norm 6.821167423908844E-03 projected grad norm 6.820557575135236E-03 C(x) = -1.116446161865056E-10 step = 1.75000000002308 NormedDistanceLastNode: 1.07485798134476 AbsDistanceLastNode : 0.705019589771771 Line search finished Iter because ProjGradient( 31 ) = -5.714545608165181E-03 step = 2.35931791428727 Line search LOOP, ICALL= 13 lambda = 6.821166546414091E-03 L= 32 LA= 31 ITall = 242 + 13 energy= -495.651469699 PES full gradient norm 6.010688705724335E-03 projected grad norm 5.970042339819901E-03 C(x) = -1.127162946312765E-10 step = 1.75000000002308 NormedDistanceLastNode: 1.06592793545955 AbsDistanceLastNode : 0.710926046556691 finish = true 8 0 -4.957D+02 5.970D-03 1.8D+00 0.0D+00 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 13 under succsessful IFLAG= 0 f(x*) = -4.95651470D+02 f(x*) = -4.95651470D+02 0.6347316855 -0.4211433007 0.0559885517 0.1870150695 -0.2439088913 1.0374960112 0.9845028533 0.1120230102 1.6990242244 -0.3575062171 -1.5585033065 1.5588292325 -0.5701097115 0.5411671976 0.9482986166 0.3466812795 -2.6032253998 1.5239253271 -1.6235812894 -1.5140664948 2.0680755131 -2.4477368803 -2.5790108352 2.5539322391 -2.0984231422 -0.6216369588 2.0104207669 -3.8671286140 -2.5246132879 2.0448308728 -2.9261224051 -4.6792349817 4.7746280190 -1.9869205553 -3.5357985631 3.3982349521 -2.9663128529 -4.4610891015 3.8256701720 -0.6766204678 -3.7358445902 3.7967011452 -0.3046635667 -3.8481142330 5.2013982072 0.0309788997 -3.4849648539 3.1042861470 -1.1113461129 -4.3204579951 5.7746763528 -0.0974767624 -2.8713268457 5.6682670416 0.5809314188 -4.4797763487 5.3152043060 -4.3616635512 -1.5825051943 2.3335481000 -4.4532000322 -3.3483836119 2.4513581147 -3.9021705141 -2.5812004958 0.9476873090 C(x)= -1.127162833596482E-10 new step: finish is T energy= -495.651469699 istatus = 1 at the end of frame of CGFAM L= 32 LA= 31 ITall = 256 + 0 istatus = 1 Projector direction Rs h -0.00317667 -0.01244441 0.00778694 c -0.01028327 -0.01001683 0.00404118 h -0.01451574 -0.00422695 0.00680847 c -0.00378548 -0.01337533 0.00881439 h -0.01167425 -0.01245494 -0.00333571 o -0.00049311 -0.00804262 -0.01076858 n 0.00327942 -0.01804212 0.04454954 c -0.00779409 -0.01695281 0.05302023 h 0.00655890 -0.01612501 0.04639212 c -0.01898992 0.02056636 0.04990431 h -0.07777083 0.95256142 -0.05942688 c 0.04729587 -0.13710446 -0.02859218 o 0.06209331 -0.09865353 -0.01845604 n 0.03692464 -0.02705159 -0.02000287 c 0.03944988 -0.03799594 -0.02094727 h 0.02242521 0.00569918 -0.01827129 h 0.03989526 -0.04164718 -0.02508741 h 0.03428388 -0.03282450 -0.02844933 h 0.04389979 -0.03032675 -0.01760336 h 0.00434711 0.02154315 0.08967051 h -0.03035563 0.02061987 0.03452112 h -0.03656133 0.05517965 0.04645260 old c. o. m.: ( -1.40846097585455 -2.47007341282273 2.82238551009091 ) 32 31 9.000000000000000E-03 256 0 predictor step to LA+1 = 32 being node = 31 energy before predictor -495.651469699 Predictor: go with LA one step further 32 32 9.000000000000000E-03 256 0 Distance of Predictor Point 0.998373233265889 32 32 5.000000000000000E-03 256 0 L= 32 LA= 32 ITall = 256 + 0 energy= -495.661456724 PES full gradient norm 3.850563757931923E-05 at IteGS= 0 ok: projNorm 3.723113949087086E-05 less then tolerance 5.000000000000000E-03 SUCCESSFUL CONVERGENCE (no ERROR) f(x*) = 0.00000000D+00 f(x*) = -4.95661457D+02 0.6391870000 -0.4150360000 0.0490830000 0.1933100000 -0.2399400000 1.0319950000 0.9936580000 0.1086370000 1.6940760000 -0.3600830000 -1.5520920000 1.5552150000 -0.5586860000 0.5504100000 0.9472830000 0.3444950000 -2.5967740000 1.5384080000 -1.6330770000 -1.5003600000 2.0528810000 -2.4664320000 -2.5642280000 2.5387740000 -2.0994960000 -0.6039870000 1.9859270000 -3.8706440000 -2.5361170000 1.9972160000 -2.5824490000 -5.2554430000 4.0849400000 -2.0286530000 -3.4967640000 3.4198670000 -2.9866970000 -4.3692220000 3.9747380000 -0.7257180000 -3.7281120000 3.8180780000 -0.3395610000 -3.8163240000 5.2276550000 -0.0202950000 -3.4809900000 3.1237140000 -1.1500870000 -4.2664750000 5.8076120000 -0.1165440000 -2.8334120000 5.6719770000 0.5473180000 -4.4487590000 5.3292540000 -4.3869330000 -1.5977450000 2.2560930000 -4.4530690000 -3.3574670000 2.4161300000 -3.8800530000 -2.6177460000 0.9010210000 C(x)= 0.0 finish is F energy= -495.661456724 istatus = 1 at the end of frame of CGFAM L= 32 LA= 32 ITall = 256 + 0 istatus = 1 Projector direction Rs h -0.00992001 -0.01478311 0.00911934 c -0.01383746 -0.00960401 0.00634896 h -0.01625824 -0.00330448 0.00603194 c -0.00638471 -0.01004300 0.01083829 h -0.01585514 -0.01235176 -0.00100224 o -0.00415472 -0.00771342 -0.00983841 n 0.00480286 -0.01814628 0.03842063 c 0.01522936 -0.03249440 0.02240455 h -0.00167241 -0.01946542 0.05119019 c 0.00069437 0.00006205 0.04089088 h -0.42584442 0.85710701 0.14590834 c 0.06583176 -0.08553764 -0.05985318 o 0.05817797 -0.04530243 0.00895255 n 0.05635062 -0.03105578 -0.03251661 c 0.03459567 -0.04314665 -0.02566342 h 0.06054569 0.00168992 -0.01462889 h 0.03070857 -0.05133561 -0.03981430 h 0.02714581 -0.04078684 -0.02472935 h 0.03689796 -0.03759337 -0.01395983 h 0.02051264 0.00397389 0.06502408 h -0.02018668 0.00221297 0.01616172 h -0.01286114 0.02811558 0.03977708 old c. o. m.: ( -1.40638677272727 -2.48263390909091 2.79190622727273 ) 32 32 5.000000000000000E-03 256 0 predictor step to LA+1 = 33 being node = 32 energy before predictor -495.661456724 Predictor: go with LA one step further 32 33 5.000000000000000E-03 256 0 --- Sum of Gradient Calculations -- >> 256