Chain from interMin2 to C7ax for 22 atoms: ALA Nodes L+1 = 13 threshold eps = 3.33333E-03 first point 1 -0.683686 0.463692 -9.246500000000001E-02 6 -0.345932 0.419087 0.935842 1 0.704592 0.657937 0.988166 6 -0.564762 -0.959786 1.520184 1 -0.904736 1.142531 1.520104 8 0.293361 -1.571822 2.12741 7 -1.816221 -1.461999 1.30146 6 -2.30067 -2.622875 2.030824 1 -2.506592 -0.847862 0.92779 6 -1.458417 -3.881479 1.747693 1 -3.315928 -2.802087 1.693741 6 -2.395286 -2.264535 3.523918 8 -2.288037 -1.113449 3.908706 7 -2.667593 -3.297893 4.350991 6 -2.812238 -3.103046 5.793802 1 -2.723329 -4.224257 3.99549 1 -2.690186 -2.050455 5.990376 1 -2.05517 -3.657732 6.334842 1 -3.792439 -3.42073 6.128806 1 -1.369369 -4.000072 0.675724 1 -1.933183 -4.772632 2.140242 1 -0.474409 -3.765392 2.16842 12 1 3.33333E-03 0 66 12 1 3.333330000000000E-03 1 0 predictor step to LA+1 = 2 energy before predictor -490.107274547 guess point of predictor 1 -0.65122927272727 0.425825 -7.960618181818183E-02 6 -0.31957609090909 0.382779818181818 0.950585818181818 1 0.733058818181818 0.599082454545455 1.00700263636364 6 -0.56909309090909 -0.98426827272727 1.54138954545455 1 -0.86381154545455 1.12093472727273 1.52564027272727 8 0.276841090909091 -1.61600672727273 2.14289427272727 7 -1.82896090909091 -1.45090536363636 1.33720627272727 6 -2.34166309090909 -2.61103463636364 2.041809 1 -2.50346018181818 -0.82405390909091 0.961155545454545 6 -1.53002945454546 -3.87638481818182 1.73136045454545 1 -3.35626127272727 -2.75821672727273 1.70432827272727 6 -2.43933918181818 -2.29372372727273 3.53781281818182 8 -2.44253481818182 -1.25072145454545 3.93470454545455 7 -2.581744 -3.24073172727273 4.35114590909091 6 -2.71120454545455 -3.07523518181818 5.79503945454546 1 -2.55397281818182 -4.07887054545455 3.98190063636364 1 -2.69305654545455 -2.12070836363636 6.00520518181818 1 -1.97654618181818 -3.50296645454546 6.32811509090909 1 -3.55666090909091 -3.44707872727273 6.12652909090909 1 -1.45250454545455 -3.98060654545455 0.658477363636364 1 -2.01970354545455 -4.75976554545455 2.11920336363636 1 -0.54316236363636 -3.78809045454546 2.14170881818182 Node 2 ITall 1 12 2 3.333330000000000E-03 1 0 L= 12 LA= 2 ITall = 1 + 0 Conjugate Gradient Minimization Routine n = 67 method = 3 irest = 1 energy= -490.034836017 PES full gradient norm 0.394253780861416 projected grad norm 0.361538316981803 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.900D+02 GNORM= 3.618D-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 2.76425722266566 L= 12 LA= 2 ITall = 1 + 1 energy= -489.502040438 PES full gradient norm 1.37443730894057 projected grad norm 1.37438628538378 C(x) = -1.216761283742707E-11 step = 2.50000023081947 L= 12 LA= 2 ITall = 1 + 1 energy= -490.068556 PES full gradient norm 0.187604190305334 projected grad norm 0.165224343327743 C(x) = 7.690439864788123E-12 step = 0.26063982621386 L= 12 LA= 2 ITall = 1 + 1 energy= -489.893149744 PES full gradient norm 0.609439398694582 projected grad norm 0.609366353756398 C(x) = 2.958099043492979E-11 step = 1.38032002851667 L= 12 LA= 2 ITall = 1 + 1 energy= -490.069372096 PES full gradient norm 0.188126771007399 projected grad norm 0.168876627725982 C(x) = -3.950625552607070E-12 step = 0.290547687248069 1 5 -4.901D+02 1.991D-01 2.9D-01 2.1D-02 step = 1.32736199049278 L= 12 LA= 2 ITall = 1 + 5 energy= -490.069435992 PES full gradient norm 0.406031508357749 projected grad norm 0.402013465830738 C(x) = -3.578102603703920E-11 step = 1.32736199049278 L= 12 LA= 2 ITall = 1 + 5 energy= -490.087019766 PES full gradient norm 0.161992105484113 projected grad norm 0.150227049751813 C(x) = -3.164556399044838E-12 step = 0.652841785682385 step = 0.807643315383178 L= 12 LA= 2 ITall = 1 + 7 energy= -490.100086442 PES full gradient norm 0.101216385295924 projected grad norm 0.100957315427398 C(x) = -2.525837893875560E-11 step = 0.807643315383178 L= 12 LA= 2 ITall = 1 + 7 energy= -490.100485845 PES full gradient norm 8.561883400336948E-02 projected grad norm 8.465071406685869E-02 C(x) = 4.447788198944785E-11 step = 0.702678670619982 step = 2.28622509397328 L= 12 LA= 2 ITall = 1 + 9 energy= -490.068373678 PES full gradient norm 0.418968081347608 projected grad norm 0.417890662962482 C(x) = 1.471704876021551E-11 step = 2.28622509397328 L= 12 LA= 2 ITall = 1 + 9 energy= -490.103168232 PES full gradient norm 4.826895508952709E-02 projected grad norm 4.674478700466502E-02 C(x) = 5.765320631925114E-11 step = 0.261043277475726 L= 12 LA= 2 ITall = 1 + 9 energy= -490.098975426 PES full gradient norm 0.160058212114168 projected grad norm 0.159348873289408 C(x) = -5.229234471652855E-12 step = 1.2736341857245 L= 12 LA= 2 ITall = 1 + 9 energy= -490.104183604 PES full gradient norm 3.061607512548475E-02 projected grad norm 2.823993479978320E-02 C(x) = 6.869517574139422E-11 step = 0.448790207409648 L= 12 LA= 2 ITall = 1 + 9 energy= -490.104238309 PES full gradient norm 3.022032559137097E-02 projected grad norm 2.781161793615180E-02 C(x) = 1.713470478784812E-11 step = 0.466258079910402 L= 12 LA= 2 ITall = 1 + 9 energy= -490.10355689 PES full gradient norm 7.895419369720295E-02 projected grad norm 7.794496762719168E-02 C(x) = 1.232688582285257E-11 step = 0.869946132817451 L= 12 LA= 2 ITall = 1 + 9 energy= -490.104391053 PES full gradient norm 3.188743720569924E-02 projected grad norm 2.960728779286116E-02 C(x) = -1.535856186153650E-11 step = 0.538042683314638 L= 12 LA= 2 ITall = 1 + 9 energy= -490.104399396 PES full gradient norm 3.230515499428997E-02 projected grad norm 3.005504126168672E-02 C(x) = -5.098633396993096E-11 step = 0.544769137920365 step = 4.27645672828402 L= 12 LA= 2 ITall = 1 + 17 energy= -490.102457444 PES full gradient norm 0.103519713689314 projected grad norm 0.103472032495104 C(x) = 3.933463830260026E-11 step = 2.50000023081947 L= 12 LA= 2 ITall = 1 + 17 energy= -490.104972673 PES full gradient norm 2.430789371249263E-02 projected grad norm 2.276582109336157E-02 C(x) = -4.875374940999794E-11 step = 0.495505153871075 L= 12 LA= 2 ITall = 1 + 17 energy= -490.104652341 PES full gradient norm 5.967759537877441E-02 projected grad norm 5.962998533836757E-02 C(x) = 2.481672278700081E-11 step = 1.49775269234527 L= 12 LA= 2 ITall = 1 + 17 energy= -490.105063494 PES full gradient norm 2.806852640340549E-02 projected grad norm 2.711444672512597E-02 C(x) = -1.060784370499751E-11 step = 0.691824464314562 L= 12 LA= 2 ITall = 1 + 17 energy= -490.105067817 PES full gradient norm 2.854139551023217E-02 projected grad norm 2.763212200089440E-02 C(x) = -4.053221180997518E-11 step = 0.708994651476555 L= 12 LA= 2 ITall = 1 + 17 energy= -490.105008956 PES full gradient norm 4.278001112323639E-02 projected grad norm 4.252074535527508E-02 C(x) = -2.654381825017288E-11 step = 1.10337367191091 L= 12 LA= 2 ITall = 1 + 17 energy= -490.105078866 PES full gradient norm 3.046653348897321E-02 projected grad norm 2.971164808221831E-02 C(x) = -2.259965164227301E-11 step = 0.773317650179508 step = 0.747094727906314 L= 12 LA= 2 ITall = 1 + 24 energy= -490.105906093 PES full gradient norm 1.911063290747321E-02 projected grad norm 1.773270106841925E-02 C(x) = -7.760008347706959E-12 step = 0.747094727906314 L= 12 LA= 2 ITall = 1 + 24 energy= -490.105978033 PES full gradient norm 2.761105781819760E-02 projected grad norm 2.660334535541315E-02 C(x) = 4.197418888157722E-12 step = 1.04458119855168 step = 1.36552897546798 L= 12 LA= 2 ITall = 1 + 26 energy= -490.106133947 PES full gradient norm 4.223323728515361E-02 projected grad norm 4.217581319658323E-02 C(x) = -1.935049191194305E-11 step = 1.36552897546798 L= 12 LA= 2 ITall = 1 + 26 energy= -490.106462164 PES full gradient norm 1.716042600559841E-02 projected grad norm 1.705800962134747E-02 C(x) = -1.120086879149995E-12 step = 0.76050433633487 step = 1.87059484669947 L= 12 LA= 2 ITall = 1 + 28 energy= -490.106312682 PES full gradient norm 4.236139482174600E-02 projected grad norm 4.225478440576410E-02 C(x) = 3.625822450441241E-11 step = 1.87059484669947 L= 12 LA= 2 ITall = 1 + 28 energy= -490.1066753 PES full gradient norm 8.904192318147559E-03 projected grad norm 8.641393323964030E-03 C(x) = -1.892653026490387E-12 step = 0.671418765991755 L= 12 LA= 2 ITall = 1 + 28 energy= -490.106677929 PES full gradient norm 9.386506805788135E-03 projected grad norm 9.133919310504271E-03 C(x) = 3.051501163298803E-11 step = 0.701197124712831 L= 12 LA= 2 ITall = 1 + 28 energy= -490.106678253 PES full gradient norm 9.459343852387914E-03 projected grad norm 9.208233983200337E-03 C(x) = 3.430863861238198E-11 step = 0.70539183579662 L= 12 LA= 2 ITall = 1 + 28 energy= -490.106609707 PES full gradient norm 2.453897395090897E-02 projected grad norm 2.440836807003779E-02 C(x) = 3.035889335062381E-11 step = 1.28799334124805 L= 12 LA= 2 ITall = 1 + 28 energy= -490.106681029 PES full gradient norm 1.032314442485806E-02 projected grad norm 1.008824817425738E-02 C(x) = 1.963281208612611E-11 step = 0.751199978545918 step = 2.03061394003809 L= 12 LA= 2 ITall = 1 + 34 energy= -490.106549079 PES full gradient norm 3.203615686108711E-02 projected grad norm 3.196870299640463E-02 C(x) = -5.550006092723547E-12 step = 2.03061394003809 L= 12 LA= 2 ITall = 1 + 34 energy= -490.106747377 PES full gradient norm 6.306713240887443E-03 projected grad norm 6.212282888231978E-03 C(x) = 4.132939021399273E-11 step = 0.505776115232089 L= 12 LA= 2 ITall = 1 + 34 energy= -490.106749605 PES full gradient norm 6.566804824991526E-03 projected grad norm 6.488956974686536E-03 C(x) = 3.878521375594302E-11 step = 0.54290665765841 L= 12 LA= 2 ITall = 1 + 34 energy= -490.106719334 PES full gradient norm 1.829840706719770E-02 projected grad norm 1.828875907908955E-02 C(x) = -8.925326569399900E-11 step = 1.28676029884825 L= 12 LA= 2 ITall = 1 + 34 energy= -490.106754059 PES full gradient norm 7.692026390201154E-03 projected grad norm 7.652451506862595E-03 C(x) = 5.573282905058791E-11 step = 0.651284647287735 L= 12 LA= 2 ITall = 1 + 34 energy= -490.106754338 PES full gradient norm 7.828758020473619E-03 projected grad norm 7.792120848002536E-03 C(x) = 7.418783718859262E-11 step = 0.662160077788334 L= 12 LA= 2 ITall = 1 + 34 energy= -490.10674932 PES full gradient norm 1.270162150249873E-02 projected grad norm 1.270037588243611E-02 C(x) = 7.959257298378875E-11 step = 0.974460188318292 L= 12 LA= 2 ITall = 1 + 34 energy= -490.106755218 PES full gradient norm 8.491444153575290E-03 projected grad norm 8.466244975570539E-03 C(x) = 6.429407581418772E-11 step = 0.711595102289897 step = 1.00288483515871 L= 12 LA= 2 ITall = 1 + 42 energy= -490.106842382 PES full gradient norm 7.064318405651390E-03 projected grad norm 6.857782527970133E-03 C(x) = 5.963541065048122E-11 step = 1.00288483515871 L= 12 LA= 2 ITall = 1 + 42 energy= -490.106847487 PES full gradient norm 1.009086075598782E-02 projected grad norm 9.884548446597377E-03 C(x) = 6.542788077816553E-11 step = 1.31293588485159 step = 1.00720133447523 L= 12 LA= 2 ITall = 1 + 44 energy= -490.106923684 PES full gradient norm 9.489616787001569E-03 projected grad norm 9.467426289419672E-03 C(x) = -1.731863556644203E-11 step = 1.00720133447523 L= 12 LA= 2 ITall = 1 + 44 energy= -490.106925974 PES full gradient norm 7.297169923294509E-03 projected grad norm 7.248299283659216E-03 C(x) = 2.898345127268220E-11 step = 0.861081439943535 finish = true 11 0 -4.901D+02 9.719D-03 8.6D-01 5.0D-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 45 under succsessful IFLAG= 0 L= 12 LA= 2 ITall = 47 + 0 f(x*) = -4.90106926D+02 -0.6303717784 0.4051935109 -0.0791345718 -0.3091142547 0.3663884387 0.9544843989 0.7467219557 0.5763912580 1.0219747431 -0.5819721915 -0.9987081994 1.5416742446 -0.8603200532 1.1098623176 1.5206954040 0.2445498023 -1.6399058189 2.1666922243 -1.8454895989 -1.4538838377 1.3067622567 -2.3686756961 -2.6101032840 2.0151574429 -2.5136624440 -0.8076331534 0.9484359445 -1.5657332443 -3.8855765930 1.7069844617 -3.3879437073 -2.7488239184 1.6712296886 -2.4700532284 -2.2547041511 3.5054946657 -2.5375738622 -1.0913835353 3.8727067836 -2.5524388316 -3.2993689551 4.3488532218 -2.6964850744 -3.1026188510 5.7896206794 -2.4646695499 -4.2258926536 4.0025117757 -2.7410943759 -2.0402006971 5.9578481410 -1.8501198960 -3.5130529349 6.3260057058 -3.6072383181 -3.5638152451 6.1495187956 -1.4862632361 -3.9819517292 0.6329273895 -2.0667490202 -4.7712163035 2.0783961772 -0.5772275556 -3.8061568404 2.1254468030 C(x)= 2.898344837433736E-11 new step: h -0.6303717784 0.4051935109 -7.913457180000000E-02 c -0.3091142547 0.3663884387 0.9544843989 h 0.7467219557 0.576391258 1.0219747431 c -0.5819721915 -0.9987081994 1.5416742446 h -0.8603200532 1.1098623176 1.520695404 o 0.2445498023 -1.6399058189 2.1666922243 n -1.8454895989 -1.4538838377 1.3067622567 c -2.3686756961 -2.610103284 2.0151574429 h -2.513662444 -0.8076331534 0.9484359445 c -1.5657332443 -3.885576593 1.7069844617 h -3.3879437073 -2.7488239184 1.6712296886 c -2.4700532284 -2.2547041511 3.5054946657 o -2.5375738622 -1.0913835353 3.8727067836 n -2.5524388316 -3.2993689551 4.3488532218 c -2.6964850744 -3.102618851 5.7896206794 h -2.4646695499 -4.2258926536 4.0025117757 h -2.7410943759 -2.0402006971 5.957848141 h -1.850119896 -3.5130529349 6.3260057058 h -3.6072383181 -3.5638152451 6.1495187956 h -1.4862632361 -3.9819517292 0.6329273895 h -2.0667490202 -4.7712163035 2.0783961772 h -0.5772275556 -3.8061568404 2.125446803 12 2 3.333330000000000E-03 47 0 predictor step to LA+1 = 3 energy before predictor -490.106925974 guess point of predictor 1 -0.60000080056 0.36938965981 -6.632291462000001E-02 6 -0.28380452923 0.33172039483 0.96883835901 1 0.77382246013 0.5198058322 1.03931416879 6 -0.58501537235 -1.02174647946 1.56285132014 1 -0.81974474788 1.08937328584 1.5267261636 8 0.23125902207 -1.68170063701 2.17979670187 7 -1.85657663901 -1.44249235393 1.34555293103 6 -2.40696752649 -2.5983560556 2.02880759861 1 -2.5095103996 -0.78546713806 0.98307345005 6 -1.63377531987 -3.8795632337 1.69308951553 1 -3.42510873657 -2.70589292656 1.68512681974 6 -2.51103500556 -2.28779483599 3.52262129913 8 -2.68256777598 -1.24458978177 3.90490510524 7 -2.46952034844 -3.23634395959 4.34923739962 6 -2.59692356696 -3.0720696659 5.79140001146 1 -2.30424369491 -4.06580398824 3.98686129813 1 -2.73916113831 -2.11850482739 5.9774130269 1 -1.7841387064 -3.35727874141 6.31948973522 1 -3.36640248629 -3.57849032059 6.14494291604 1 -1.56602291249 -3.96235175628 0.61823575055 1 -2.14856501818 -4.75720477315 2.06143825948 1 -0.64257440004 -3.82704865636 2.1003618227 Node 3 ITall 47 12 3 3.333330000000000E-03 47 0 L= 12 LA= 3 ITall = 47 + 0 energy= -490.043486955 PES full gradient norm 0.358860726395669 projected grad norm 0.339005351120511 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.900D+02 GNORM= 3.413D-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 2.9301731025902 L= 12 LA= 3 ITall = 47 + 1 energy= -489.589866148 PES full gradient norm 1.18295558934936 projected grad norm 1.18282194545569 C(x) = 4.557162915259927E-11 step = 2.50000023081947 L= 12 LA= 3 ITall = 47 + 1 energy= -490.074808877 PES full gradient norm 0.167494861619405 projected grad norm 0.154850073586452 C(x) = 3.242683994041616E-11 step = 0.265611927809688 L= 12 LA= 3 ITall = 47 + 1 energy= -489.924807902 PES full gradient norm 0.560708761599535 projected grad norm 0.560455204945467 C(x) = -8.770259475252007E-12 step = 1.38280607931458 L= 12 LA= 3 ITall = 47 + 1 energy= -490.075813854 PES full gradient norm 0.168316478208963 projected grad norm 0.157904642489251 C(x) = -9.333210121637361E-12 step = 0.30123498234625 1 5 -4.901D+02 1.926D-01 3.0D-01 0.0D+00 step = 1.39104232471887 L= 12 LA= 3 ITall = 47 + 5 energy= -490.069638496 PES full gradient norm 0.428629819712184 projected grad norm 0.426327348064283 C(x) = -1.552052811357868E-11 step = 1.39104232471887 L= 12 LA= 3 ITall = 47 + 5 energy= -490.090649406 PES full gradient norm 0.133310139026467 projected grad norm 0.125526355011106 C(x) = -1.988878105176756E-11 step = 0.570740845346267 L= 12 LA= 3 ITall = 47 + 5 energy= -490.090735936 PES full gradient norm 0.136642429295391 projected grad norm 0.129145011234114 C(x) = -4.361910360900847E-11 step = 0.588110205550083 step = 0.835287685306426 L= 12 LA= 3 ITall = 47 + 8 energy= -490.099751615 PES full gradient norm 0.108973196253932 projected grad norm 0.108814213168497 C(x) = -4.784399406602274E-11 step = 0.835287685306426 L= 12 LA= 3 ITall = 47 + 8 energy= -490.100478019 PES full gradient norm 8.549964286559136E-02 projected grad norm 8.466376591244548E-02 C(x) = 6.005291424727999E-12 step = 0.676153576598536 step = 1.69651260663488 L= 12 LA= 3 ITall = 47 + 10 energy= -490.092426398 PES full gradient norm 0.22299211553919 projected grad norm 0.222807120860015 C(x) = -8.015804274681682E-12 step = 1.69651260663488 L= 12 LA= 3 ITall = 47 + 10 energy= -490.104104111 PES full gradient norm 3.101781196677366E-02 projected grad norm 2.963537469448430E-02 C(x) = 1.028227362195183E-11 step = 0.412287947257057 L= 12 LA= 3 ITall = 47 + 10 energy= -490.104243144 PES full gradient norm 2.836888872796118E-02 projected grad norm 2.690605115530216E-02 C(x) = 1.007458970848224E-11 step = 0.444614379687624 L= 12 LA= 3 ITall = 47 + 10 energy= -490.102624923 PES full gradient norm 9.960834518259079E-02 projected grad norm 9.933313190945738E-02 C(x) = -1.476266353085676E-11 step = 1.07056349316125 L= 12 LA= 3 ITall = 47 + 10 energy= -490.104540229 PES full gradient norm 2.586714551610670E-02 projected grad norm 2.442187138856453E-02 C(x) = 2.801113301812569E-11 step = 0.546214072111511 L= 12 LA= 3 ITall = 47 + 10 energy= -490.104557783 PES full gradient norm 2.618893979847050E-02 projected grad norm 2.477663864652409E-02 C(x) = 4.431628891979345E-11 step = 0.556117441183291 L= 12 LA= 3 ITall = 47 + 10 energy= -490.104295448 PES full gradient norm 5.599175283935692E-02 projected grad norm 5.546291530993165E-02 C(x) = -3.371427713828173E-11 step = 0.813340467172271 L= 12 LA= 3 ITall = 47 + 10 energy= -490.104610796 PES full gradient norm 2.871682315829652E-02 projected grad norm 2.748776569764563E-02 C(x) = 5.296473979884975E-11 step = 0.599645060127087 step = 5.49537297958383 L= 12 LA= 3 ITall = 47 + 18 energy= -490.101819286 PES full gradient norm 0.109002854944723 projected grad norm 0.108897967697983 C(x) = -7.479721670592548E-11 step = 2.50000023081947 L= 12 LA= 3 ITall = 47 + 18 energy= -490.104961789 PES full gradient norm 1.948168864359532E-02 projected grad norm 1.843830417807970E-02 C(x) = 2.333797174611241E-11 step = 0.335118573466935 L= 12 LA= 3 ITall = 47 + 18 energy= -490.104511826 PES full gradient norm 5.898637714086975E-02 projected grad norm 5.898411645374388E-02 C(x) = 1.604803067777744E-10 step = 1.4175594021432 L= 12 LA= 3 ITall = 47 + 18 energy= -490.105052498 PES full gradient norm 2.103343398065908E-02 projected grad norm 2.037204306946851E-02 C(x) = 4.241963334414289E-11 step = 0.51677190294029 L= 12 LA= 3 ITall = 47 + 18 energy= -490.105057487 PES full gradient norm 2.141772026344924E-02 projected grad norm 2.079302430512715E-02 C(x) = 6.234148451373517E-11 step = 0.533856891106162 L= 12 LA= 3 ITall = 47 + 18 energy= -490.104979031 PES full gradient norm 3.822630359965434E-02 projected grad norm 3.813190702405885E-02 C(x) = 1.220660096439008E-10 step = 0.975708146624681 L= 12 LA= 3 ITall = 47 + 18 energy= -490.10507174 PES full gradient norm 2.334601557496197E-02 projected grad norm 2.286170250350234E-02 C(x) = 5.036694260447672E-11 step = 0.604791071264204 step = 0.832855516922355 L= 12 LA= 3 ITall = 47 + 25 energy= -490.105611691 PES full gradient norm 1.739711440443527E-02 projected grad norm 1.670060771021958E-02 C(x) = 1.582932797426079E-11 step = 0.832855516922355 L= 12 LA= 3 ITall = 47 + 25 energy= -490.105652249 PES full gradient norm 2.465121642425611E-02 projected grad norm 2.414167488792361E-02 C(x) = 8.758421331939159E-11 step = 1.13437655646037 step = 1.06419044527164 L= 12 LA= 3 ITall = 47 + 27 energy= -490.106012581 PES full gradient norm 2.464871474297172E-02 projected grad norm 2.462592298696532E-02 C(x) = -9.342764767123618E-11 step = 1.06419044527164 L= 12 LA= 3 ITall = 47 + 27 energy= -490.106069992 PES full gradient norm 1.460163227030591E-02 projected grad norm 1.459170182013408E-02 C(x) = 6.321772944538340E-11 step = 0.781656655644233 step = 2.14373280134126 L= 12 LA= 3 ITall = 47 + 29 energy= -490.10580093 PES full gradient norm 4.630546626958938E-02 projected grad norm 4.620795261395484E-02 C(x) = 6.639354235664363E-11 step = 2.14373280134126 L= 12 LA= 3 ITall = 47 + 29 energy= -490.106217846 PES full gradient norm 7.435017300320088E-03 projected grad norm 7.357686454358825E-03 C(x) = 1.079878005592894E-10 step = 0.560239987927635 L= 12 LA= 3 ITall = 47 + 29 energy= -490.106222696 PES full gradient norm 7.779357291551340E-03 projected grad norm 7.699508197895211E-03 C(x) = 9.763038261948603E-11 step = 0.600859508342176 L= 12 LA= 3 ITall = 47 + 29 energy= -490.106161157 PES full gradient norm 2.495102141096799E-02 projected grad norm 2.487161916614829E-02 C(x) = 1.052134449442549E-10 step = 1.37229615484172 L= 12 LA= 3 ITall = 47 + 29 energy= -490.106232054 PES full gradient norm 9.377064827829016E-03 projected grad norm 9.295652021640639E-03 C(x) = 3.499414939680395E-11 step = 0.715374685449354 L= 12 LA= 3 ITall = 47 + 29 energy= -490.10623264 PES full gradient norm 9.577215053256087E-03 projected grad norm 9.495906059991259E-03 C(x) = 7.965832344875717E-11 step = 0.726875235779601 L= 12 LA= 3 ITall = 47 + 29 energy= -490.106222669 PES full gradient norm 1.666130125527484E-02 projected grad norm 1.658381730171587E-02 C(x) = 8.473328570908489E-11 step = 1.04958569531066 L= 12 LA= 3 ITall = 47 + 29 energy= -490.106234501 PES full gradient norm 1.056064796306098E-02 projected grad norm 1.048004825414924E-02 C(x) = 6.043066502932348E-11 step = 0.779492759002931 step = 1.4602461195609 L= 12 LA= 3 ITall = 47 + 37 energy= -490.106268385 PES full gradient norm 2.086008998704270E-02 projected grad norm 2.083782103869302E-02 C(x) = -4.822346959688223E-11 step = 1.4602461195609 L= 12 LA= 3 ITall = 47 + 37 energy= -490.106320664 PES full gradient norm 9.769787320618551E-03 projected grad norm 9.768678121835333E-03 C(x) = -6.195769819503788E-11 step = 0.828348350293882 step = 0.996047612761585 L= 12 LA= 3 ITall = 47 + 39 energy= -490.106425886 PES full gradient norm 1.445361944113882E-02 projected grad norm 1.444959995381115E-02 C(x) = -6.561651330790064E-11 step = 0.996047612761585 L= 12 LA= 3 ITall = 47 + 39 energy= -490.106430214 PES full gradient norm 1.591182908964852E-02 projected grad norm 1.590640257230568E-02 C(x) = 1.282355699492449E-11 step = 1.24240451918506 step = 0.458304666732848 L= 12 LA= 3 ITall = 47 + 41 energy= -490.106534081 PES full gradient norm 7.489362162995926E-03 projected grad norm 7.386700942253125E-03 C(x) = 3.089934189591526E-11 step = 0.458304666732848 L= 12 LA= 3 ITall = 47 + 41 energy= -490.106534446 PES full gradient norm 6.924637209513866E-03 projected grad norm 6.830188849866673E-03 C(x) = -1.021540556138401E-11 step = 0.432319227718224 step = 2.37808715360375 L= 12 LA= 3 ITall = 47 + 43 energy= -490.106519592 PES full gradient norm 1.921011340382073E-02 projected grad norm 1.901964341922906E-02 C(x) = -2.094974172438258E-11 step = 2.37808715360375 L= 12 LA= 3 ITall = 47 + 43 energy= -490.106582346 PES full gradient norm 9.745390031939615E-03 projected grad norm 9.579792186844835E-03 C(x) = -5.430498726480965E-11 step = 1.00671388281233 step = 0.488094199440717 L= 12 LA= 3 ITall = 47 + 45 energy= -490.106629285 PES full gradient norm 4.919707036139346E-03 projected grad norm 4.866209416676372E-03 C(x) = -3.329204490212789E-11 step = 0.488094199440717 L= 12 LA= 3 ITall = 47 + 45 energy= -490.106629562 PES full gradient norm 5.410882267867414E-03 projected grad norm 5.373196552372808E-03 C(x) = -5.024157023574005E-11 step = 0.528192114284147 finish = true 13 0 -4.901D+02 7.188D-03 5.3D-01 1.6D-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 46 under succsessful IFLAG= 0 L= 12 LA= 3 ITall = 94 + 0 f(x*) = -4.90106630D+02 -0.5779794540 0.3659100351 -0.0700689488 -0.2745888078 0.3250604279 0.9687654958 0.7853654968 0.5065478210 1.0516026518 -0.5987854122 -1.0277383200 1.5596915544 -0.8129862715 1.0889090758 1.5200101045 0.1945442142 -1.6920616358 2.2026875672 -1.8727978097 -1.4425906756 1.3116787771 -2.4298146679 -2.5997075188 1.9996945493 -2.5226288679 -0.7730802066 0.9624631559 -1.6628479781 -3.8879456358 1.6685829529 -3.4501824757 -2.7014229578 1.6476877027 -2.5426685398 -2.2596696342 3.4935886094 -2.7685095292 -1.1103324104 3.8411323614 -2.4537611227 -3.2895916537 4.3531066594 -2.5943824507 -3.0934369488 5.7935940020 -2.2023608917 -4.1942379459 4.0309992765 -2.8020774621 -2.0488403922 5.9492525970 -1.6812344694 -3.3616985038 6.3096759043 -3.4094841218 -3.6892608512 6.1837149736 -1.5856735592 -3.9690849234 0.5920688471 -2.1908965390 -4.7648300596 2.0286465185 -0.6699528236 -3.8431538737 2.0864615415 C(x)= -5.024156521158353E-11 new step: h -0.577979454 0.3659100351 -7.006894880000000E-02 c -0.2745888078 0.3250604279 0.9687654958 h 0.7853654968 0.506547821 1.0516026518 c -0.5987854122 -1.02773832 1.5596915544 h -0.8129862715 1.0889090758 1.5200101045 o 0.1945442142 -1.6920616358 2.2026875672 n -1.8727978097 -1.4425906756 1.3116787771 c -2.4298146679 -2.5997075188 1.9996945493 h -2.5226288679 -0.7730802066 0.9624631559 c -1.6628479781 -3.8879456358 1.6685829529 h -3.4501824757 -2.7014229578 1.6476877027 c -2.5426685398 -2.2596696342 3.4935886094 o -2.7685095292 -1.1103324104 3.8411323614 n -2.4537611227 -3.2895916537 4.3531066594 c -2.5943824507 -3.0934369488 5.793594002 h -2.2023608917 -4.1942379459 4.0309992765 h -2.8020774621 -2.0488403922 5.949252597 h -1.6812344694 -3.3616985038 6.3096759043 h -3.4094841218 -3.6892608512 6.1837149736 h -1.5856735592 -3.9690849234 0.5920688471 h -2.190896539 -4.7648300596 2.0286465185 h -0.6699528236 -3.8431538737 2.0864615415 12 3 3.333330000000000E-03 94 0 predictor step to LA+1 = 4 energy before predictor -490.106629562 guess point of predictor 1 -0.55005529244444 0.330492808977778 -5.684106560000000E-02 6 -0.25030305137778 0.291132380355556 0.983127551822222 1 0.8111834416 0.451435507555556 1.06757669048889 6 -0.60029858862222 -1.05011084 1.58121971502222 1 -0.773161908 1.06847162293333 1.52678709288889 8 0.185332857066667 -1.73270523182222 2.21324861528889 7 -1.88208249751111 -1.4311882672 1.35423324631111 6 -2.46556792702222 -2.58781012782222 2.01657948826667 1 -2.51701921591111 -0.75229051697778 0.999390694133333 6 -1.72765975831111 -3.88100089848889 1.65741095813333 1 -3.48456153395556 -2.65898862915556 1.66574473573333 6 -2.58013547982222 -2.29588534151111 3.51394109724444 8 -2.90395435928889 -1.27845614257778 3.88041654346667 7 -2.37259366462222 -3.22065024773333 4.35306091946667 6 -2.49510328951111 -3.06051362115556 5.79512955733333 1 -2.05325534817778 -4.0198788408 4.01044457911111 1 -2.79315352186667 -2.13488501528889 5.97194641955556 1 -1.62668708391111 -3.2054332256 6.30425035937778 1 -3.1638614416 -3.69162808995556 6.17483108764445 1 -1.6632498304 -3.9487368208 0.580284641866667 1 -2.26800903466667 -4.7499712752 2.01533212755556 1 -0.73225762097778 -3.86225622106667 2.06292103688889 Node 4 ITall 94 12 4 3.333330000000000E-03 94 0 L= 12 LA= 4 ITall = 94 + 0 energy= -490.052830932 PES full gradient norm 0.331573226076374 projected grad norm 0.321738551661264 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.901D+02 GNORM= 3.260D-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 3.06768885802 L= 12 LA= 4 ITall = 94 + 1 energy= -489.66652044 PES full gradient norm 0.973184046423045 projected grad norm 0.973040583866234 C(x) = -1.003633265904413E-11 step = 2.50000023081947 L= 12 LA= 4 ITall = 94 + 1 energy= -490.081367658 PES full gradient norm 0.148833947518802 projected grad norm 0.14322624217375 C(x) = -2.054825686231658E-11 step = 0.271696990500102 L= 12 LA= 4 ITall = 94 + 1 energy= -489.946489199 PES full gradient norm 0.503196748371716 projected grad norm 0.502917875640553 C(x) = -6.218006600063053E-11 step = 1.38584861065979 L= 12 LA= 4 ITall = 94 + 1 energy= -490.082111534 PES full gradient norm 0.150884612971258 projected grad norm 0.146313046791702 C(x) = 4.086516143379272E-11 step = 0.303880498756097 1 5 -4.901D+02 1.857D-01 3.0D-01 0.0D+00 step = 1.47012817246936 L= 12 LA= 4 ITall = 94 + 5 energy= -490.072197324 PES full gradient norm 0.41682469489496 projected grad norm 0.41580744277689 C(x) = 4.506550427968437E-11 step = 1.47012817246936 L= 12 LA= 4 ITall = 94 + 5 energy= -490.094506022 PES full gradient norm 0.106694231664135 projected grad norm 0.102742243562889 C(x) = 3.724557218632435E-11 step = 0.515666576637001 L= 12 LA= 4 ITall = 94 + 5 energy= -490.094685977 PES full gradient norm 0.110120979990996 projected grad norm 0.106363375947391 C(x) = 2.140904548910902E-11 step = 0.540482236915264 L= 12 LA= 4 ITall = 94 + 5 energy= -490.094708278 PES full gradient norm 0.110646303391757 projected grad norm 0.106916241262754 C(x) = 1.028312881894144E-10 step = 0.543990292829572 L= 12 LA= 4 ITall = 94 + 5 energy= -490.09069104 PES full gradient norm 0.235097418264833 projected grad norm 0.233615677618881 C(x) = -1.155958591651449E-11 step = 1.00705923264947 L= 12 LA= 4 ITall = 94 + 5 energy= -490.094908994 PES full gradient norm 0.117380294203328 projected grad norm 0.113963729240774 C(x) = -1.863378396894932E-11 step = 0.584406297269753 step = 0.924930466486174 L= 12 LA= 4 ITall = 94 + 11 energy= -490.100056914 PES full gradient norm 0.11775529284265 projected grad norm 0.11775419005275 C(x) = -4.938127814643756E-12 step = 0.924930466486174 L= 12 LA= 4 ITall = 94 + 11 energy= -490.10189223 PES full gradient norm 7.652523049417224E-02 projected grad norm 7.618534697973907E-02 C(x) = -5.195596708938710E-11 step = 0.64444523572505 step = 1.58277533531007 L= 12 LA= 4 ITall = 94 + 13 energy= -490.096941527 PES full gradient norm 0.18126645727724 projected grad norm 0.181153290123022 C(x) = -2.077183195413335E-11 step = 1.58277533531007 L= 12 LA= 4 ITall = 94 + 13 energy= -490.104783916 PES full gradient norm 2.460965771676524E-02 projected grad norm 2.393209827462325E-02 C(x) = -8.089780093641780E-11 step = 0.426511351086382 L= 12 LA= 4 ITall = 94 + 13 energy= -490.104875529 PES full gradient norm 2.255683591498866E-02 projected grad norm 2.183430382775908E-02 C(x) = -8.750227322232296E-11 step = 0.45689223852778 L= 12 LA= 4 ITall = 94 + 13 energy= -490.103725996 PES full gradient norm 8.282004155880922E-02 projected grad norm 8.265786422828894E-02 C(x) = -3.423182830947225E-11 step = 1.01983378691893 L= 12 LA= 4 ITall = 94 + 13 energy= -490.105046771 PES full gradient norm 2.126496706435864E-02 projected grad norm 2.054375925405676E-02 C(x) = -6.263351794676131E-11 step = 0.539788029086212 L= 12 LA= 4 ITall = 94 + 13 energy= -490.105057636 PES full gradient norm 2.153559591608094E-02 projected grad norm 2.082784683078684E-02 C(x) = -2.607751048520207E-11 step = 0.548162867219398 L= 12 LA= 4 ITall = 94 + 13 energy= -490.104873331 PES full gradient norm 4.670252478836014E-02 projected grad norm 4.641391653667695E-02 C(x) = -5.744958870602945E-11 step = 0.783998327069164 L= 12 LA= 4 ITall = 94 + 13 energy= -490.10509243 PES full gradient norm 2.365456302453564E-02 projected grad norm 2.302793880597713E-02 C(x) = -5.892770906651412E-11 step = 0.586842622556508 step = 6.09300611578528 L= 12 LA= 4 ITall = 94 + 21 energy= -490.102702393 PES full gradient norm 9.687772507632361E-02 projected grad norm 9.678596508976088E-02 C(x) = 4.941653629266657E-11 step = 2.50000023081947 L= 12 LA= 4 ITall = 94 + 21 energy= -490.105306588 PES full gradient norm 1.588919522533121E-02 projected grad norm 1.533493353546628E-02 C(x) = -2.486108020838262E-11 step = 0.285589651572809 L= 12 LA= 4 ITall = 94 + 21 energy= -490.104910153 PES full gradient norm 5.119917851166483E-02 projected grad norm 5.119757759704104E-02 C(x) = -6.867294905475718E-11 step = 1.39279494119614 L= 12 LA= 4 ITall = 94 + 21 energy= -490.105370037 PES full gradient norm 1.624466805319592E-02 projected grad norm 1.587418599099682E-02 C(x) = -2.488976256001529E-11 step = 0.45270920556816 L= 12 LA= 4 ITall = 94 + 21 energy= -490.105373838 PES full gradient norm 1.650065609627008E-02 projected grad norm 1.615064015388982E-02 C(x) = 1.904555874988889E-11 step = 0.469115954159154 L= 12 LA= 4 ITall = 94 + 21 energy= -490.105306095 PES full gradient norm 3.174671030619795E-02 projected grad norm 3.171118910125156E-02 C(x) = -6.319561735891599E-12 step = 0.930955447677647 L= 12 LA= 4 ITall = 94 + 21 energy= -490.105385439 PES full gradient norm 1.800425523820808E-02 projected grad norm 1.773901086842396E-02 C(x) = -3.311639265764221E-12 step = 0.541264262101009 L= 12 LA= 4 ITall = 94 + 21 energy= -490.105386127 PES full gradient norm 1.818014370543844E-02 projected grad norm 1.792251211618493E-02 C(x) = -4.529280401253943E-11 step = 0.548308418359869 step = 0.866610337638667 L= 12 LA= 4 ITall = 94 + 29 energy= -490.105699708 PES full gradient norm 1.500592524013884E-02 projected grad norm 1.469194100618632E-02 C(x) = -5.354167705983598E-11 step = 0.866610337638667 L= 12 LA= 4 ITall = 94 + 29 energy= -490.105707592 PES full gradient norm 1.830574528086412E-02 projected grad norm 1.804642291165856E-02 C(x) = -4.478934952957536E-11 step = 1.02844354596665 step = 1.05075242465511 L= 12 LA= 4 ITall = 94 + 31 energy= -490.105887217 PES full gradient norm 1.926506705880906E-02 projected grad norm 1.925277133169823E-02 C(x) = -1.978171944826135E-11 step = 1.05075242465511 L= 12 LA= 4 ITall = 94 + 31 energy= -490.105928933 PES full gradient norm 1.048052067918908E-02 projected grad norm 1.047135240543041E-02 C(x) = -1.647643534195137E-11 step = 0.73750754115603 step = 2.19957789630882 L= 12 LA= 4 ITall = 94 + 33 energy= -490.10575883 PES full gradient norm 3.538397405598884E-02 projected grad norm 3.532219004330504E-02 C(x) = -4.806729005709526E-11 step = 2.19957789630882 L= 12 LA= 4 ITall = 94 + 33 energy= -490.106001224 PES full gradient norm 5.544374572214255E-03 projected grad norm 5.489874877152578E-03 C(x) = -3.373514044068687E-11 step = 0.517370425134258 L= 12 LA= 4 ITall = 94 + 33 energy= -490.10597272 PES full gradient norm 1.850305528645729E-02 projected grad norm 1.845030253866949E-02 C(x) = -6.735198098024864E-11 step = 1.35847416072154 L= 12 LA= 4 ITall = 94 + 33 energy= -490.106010287 PES full gradient norm 7.016025477981676E-03 projected grad norm 6.958362443332399E-03 C(x) = -5.517561808918853E-11 step = 0.691662396301236 L= 12 LA= 4 ITall = 94 + 33 energy= -490.106010703 PES full gradient norm 7.204459160512538E-03 projected grad norm 7.146969804699898E-03 C(x) = 2.458891434648641E-11 step = 0.706627595133866 L= 12 LA= 4 ITall = 94 + 33 energy= -490.106005476 PES full gradient norm 1.241218425719732E-02 projected grad norm 1.235910789586962E-02 C(x) = -8.819167293151742E-12 step = 1.0325508779277 L= 12 LA= 4 ITall = 94 + 33 energy= -490.106011733 PES full gradient norm 7.945299625608464E-03 projected grad norm 7.888622223009045E-03 C(x) = -1.164463848696978E-11 step = 0.761081823219462 step = 1.29548603294831 L= 12 LA= 4 ITall = 94 + 40 energy= -490.106053403 PES full gradient norm 1.278526278366053E-02 projected grad norm 1.278271549235612E-02 C(x) = -3.565050598480779E-12 step = 1.29548603294831 L= 12 LA= 4 ITall = 94 + 40 energy= -490.106064707 PES full gradient norm 7.709493835765225E-03 projected grad norm 7.707558093748877E-03 C(x) = 3.005036811835199E-11 step = 0.889766333165809 step = 0.96088023554355 L= 12 LA= 4 ITall = 94 + 42 energy= -490.106130861 PES full gradient norm 5.072298664742347E-03 projected grad norm 4.992765060118452E-03 C(x) = -2.786742006859882E-11 step = 0.96088023554355 L= 12 LA= 4 ITall = 94 + 42 energy= -490.106134632 PES full gradient norm 7.693919703491712E-03 projected grad norm 7.610365353802531E-03 C(x) = 3.217108144552144E-11 step = 1.25361216716599 step = 1.28473705448591 L= 12 LA= 4 ITall = 94 + 44 energy= -490.106158358 PES full gradient norm 1.231110484359397E-02 projected grad norm 1.231026384090297E-02 C(x) = 5.342324586182778E-11 step = 1.28473705448591 L= 12 LA= 4 ITall = 94 + 44 energy= -490.106176532 PES full gradient norm 5.533589053378286E-03 projected grad norm 5.509350509694521E-03 C(x) = 1.075495497781381E-11 step = 0.77773189468726 finish = true 11 0 -4.901D+02 7.458D-03 7.8D-01 4.4D-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 45 under succsessful IFLAG= 0 L= 12 LA= 4 ITall = 140 + 0 f(x*) = -4.90106177D+02 -0.5368974352 0.3260928174 -0.0583948988 -0.2466391355 0.2861549319 0.9841812739 0.8165500403 0.4405642665 1.0777521486 -0.6103845716 -1.0549144747 1.5804787489 -0.7719042525 1.0686180061 1.5215735086 0.1650249145 -1.7398815462 2.2251141272 -1.8957773213 -1.4303953703 1.3375175661 -2.4839699411 -2.5928144289 1.9943967611 -2.5284900889 -0.7486417945 0.9808287982 -1.7466240453 -3.8894053809 1.6386889011 -3.5025228824 -2.6598034050 1.6308609041 -2.6147240084 -2.2705026694 3.4909222928 -2.9954596716 -1.1613338946 3.8386992274 -2.3545611587 -3.2670520181 4.3515379385 -2.4970433650 -3.0800253682 5.7931856802 -1.9702079478 -4.1209248362 4.0208557692 -2.8577435374 -2.0767510438 5.9459090214 -1.5451197898 -3.1977151034 6.2959478661 -3.2091032741 -3.7871793212 6.2003387604 -1.6762002854 -3.9567552214 0.5615846298 -2.2933802278 -4.7558241007 1.9920017616 -0.7496379022 -3.8739518585 2.0468821748 C(x)= 1.075495390231842E-11 new step: h -0.5368974352 0.3260928174 -5.839489880000000E-02 c -0.2466391355 0.2861549319 0.9841812739 h 0.8165500403 0.4405642665 1.0777521486 c -0.6103845716 -1.0549144747 1.5804787489 h -0.7719042525 1.0686180061 1.5215735086 o 0.1650249145 -1.7398815462 2.2251141272 n -1.8957773213 -1.4303953703 1.3375175661 c -2.4839699411 -2.5928144289 1.9943967611 h -2.5284900889 -0.7486417945 0.9808287982 c -1.7466240453 -3.8894053809 1.6386889011 h -3.5025228824 -2.659803405 1.6308609041 c -2.6147240084 -2.2705026694 3.4909222928 o -2.9954596716 -1.1613338946 3.8386992274 n -2.3545611587 -3.2670520181 4.3515379385 c -2.497043365 -3.0800253682 5.7931856802 h -1.9702079478 -4.1209248362 4.0208557692 h -2.8577435374 -2.0767510438 5.9459090214 h -1.5451197898 -3.1977151034 6.2959478661 h -3.2091032741 -3.7871793212 6.2003387604 h -1.6762002854 -3.9567552214 0.5615846298 h -2.2933802278 -4.7558241007 1.9920017616 h -0.7496379022 -3.8739518585 2.0468821748 12 4 3.333330000000000E-03 140 0 predictor step to LA+1 = 5 energy before predictor -490.106176532 guess point of predictor 1 -0.5106180058 0.291225590225 -4.497278645000000E-02 6 -0.2228113685625 0.2528490654125 0.9984116146625 1 0.8416971602625 0.3868108581875 1.092454255025 6 -0.61063700015 -1.0766865403625 1.6020995302875 1 -0.7322370959375 1.0481622553375 1.529002195025 8 0.1583520501875 -1.779628102925 2.2341919863 7 -1.9033501561375 -1.4190920740125 1.3821614953375 6 -2.5174229484625 -2.5802915002875 2.0140545409625 1 -2.5214465777875 -0.7283081951875 1.020076573425 6 -1.8090652896375 -3.8814100832875 1.6298571634625 1 -3.5346567721 -2.617267229375 1.6532784160875 6 -2.64786738235 -2.309891210725 3.5141521312 8 -3.11946633765 -1.344097907775 3.883198073975 7 -2.2756477638625 -3.1923103908375 4.3516825711875 6 -2.397521694375 -3.044663072175 5.794964220175 1 -1.831483329325 -3.933934981675 3.99899967305 1 -2.840745845225 -2.170062413325 5.971857518725 1 -1.500768316075 -3.042414590475 6.2915601328375 1 -2.9578253648375 -3.77760265605 6.18826641535 1 -1.752157749725 -3.935404818725 0.552137926075 1 -2.367321324325 -4.7402337131125 1.9816036664 1 -0.809770164425 -3.8915922511875 2.02534652795 Node 5 ITall 140 12 5 3.333330000000000E-03 140 0 L= 12 LA= 5 ITall = 140 + 0 energy= -490.062071819 PES full gradient norm 0.29586556179667 projected grad norm 0.292237200674887 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.901D+02 GNORM= 2.978D-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 3.35755935447944 L= 12 LA= 5 ITall = 140 + 1 energy= -489.743482411 PES full gradient norm 0.797170794991653 projected grad norm 0.797073222417088 C(x) = 2.560932650837178E-11 step = 2.50000023081947 L= 12 LA= 5 ITall = 140 + 1 energy= -490.086090619 PES full gradient norm 0.130377878377399 projected grad norm 0.128398854249733 C(x) = 6.007271953099511E-11 step = 0.269524391632935 L= 12 LA= 5 ITall = 140 + 1 energy= -489.973466748 PES full gradient norm 0.447840652822465 projected grad norm 0.447657857233761 C(x) = 4.166622190500402E-11 step = 1.3847623112262 L= 12 LA= 5 ITall = 140 + 1 energy= -490.086847708 PES full gradient norm 0.132287322095413 projected grad norm 0.130732591322305 C(x) = 2.586253233056654E-12 step = 0.30495861435162 1 5 -4.901D+02 1.724D-01 3.0D-01 0.0D+00 step = 1.52402608393796 L= 12 LA= 5 ITall = 140 + 5 energy= -490.07948648 PES full gradient norm 0.353776902941869 projected grad norm 0.353445418592887 C(x) = -4.182711853739293E-11 step = 1.52402608393796 L= 12 LA= 5 ITall = 140 + 5 energy= -490.097249632 PES full gradient norm 9.342417316969832E-02 projected grad norm 9.212724889046237E-02 C(x) = -4.691486836603392E-12 step = 0.54858178262805 L= 12 LA= 5 ITall = 140 + 5 energy= -490.097377488 PES full gradient norm 9.649512267210487E-02 projected grad norm 9.526168634564475E-02 C(x) = 2.346341995479104E-11 step = 0.572872436785877 L= 12 LA= 5 ITall = 140 + 5 energy= -490.097393205 PES full gradient norm 9.695777198575529E-02 projected grad norm 9.573323353254097E-02 C(x) = -2.166297344416077E-11 step = 0.57629243037873 L= 12 LA= 5 ITall = 140 + 5 energy= -490.094061292 PES full gradient norm 0.204217992786666 projected grad norm 0.203732725570961 C(x) = -5.826406636886064E-11 step = 1.05015925715835 L= 12 LA= 5 ITall = 140 + 5 energy= -490.097527797 PES full gradient norm 0.102444877312216 projected grad norm 0.101315466864793 C(x) = -3.712391494475192E-11 step = 0.613528821579199 step = 0.988393033935649 L= 12 LA= 5 ITall = 140 + 11 energy= -490.099728673 PES full gradient norm 0.122000509927916 projected grad norm 0.121983069063476 C(x) = -6.030536530213237E-12 step = 0.988393033935649 L= 12 LA= 5 ITall = 140 + 11 energy= -490.102585617 PES full gradient norm 6.623134877708887E-02 projected grad norm 6.613500456523408E-02 C(x) = -9.683519616590988E-11 step = 0.605517328015518 L= 12 LA= 5 ITall = 140 + 11 energy= -490.102611127 PES full gradient norm 6.426835019543695E-02 projected grad norm 6.415566960772076E-02 C(x) = -5.575358929957655E-11 step = 0.591129200509578 step = 1.5981927080253 L= 12 LA= 5 ITall = 140 + 14 energy= -490.098312826 PES full gradient norm 0.168355690968039 projected grad norm 0.168260705332494 C(x) = -4.590862575076099E-11 step = 1.5981927080253 L= 12 LA= 5 ITall = 140 + 14 energy= -490.104569172 PES full gradient norm 2.332189925316838E-02 projected grad norm 2.303951469510216E-02 C(x) = -2.199773956740314E-11 step = 0.390848309413041 L= 12 LA= 5 ITall = 140 + 14 energy= -490.104644179 PES full gradient norm 2.158290253953407E-02 projected grad norm 2.127715588657211E-02 C(x) = -6.200569078367371E-11 step = 0.421476919115773 L= 12 LA= 5 ITall = 140 + 14 energy= -490.103782183 PES full gradient norm 7.707930971904141E-02 projected grad norm 7.696798983915527E-02 C(x) = 3.048467262043580E-11 step = 1.00983481357054 L= 12 LA= 5 ITall = 140 + 14 energy= -490.10480387 PES full gradient norm 2.077974223659295E-02 projected grad norm 2.045822801281731E-02 C(x) = -2.811883413828334E-11 step = 0.517421952179874 L= 12 LA= 5 ITall = 140 + 14 energy= -490.104813293 PES full gradient norm 2.111877443248869E-02 projected grad norm 2.080191231900045E-02 C(x) = -7.308263640527085E-11 step = 0.526767813093925 L= 12 LA= 5 ITall = 140 + 14 energy= -490.104673924 PES full gradient norm 4.436066081639040E-02 projected grad norm 4.419652432262728E-02 C(x) = -3.481639759481125E-11 step = 0.768301313332233 L= 12 LA= 5 ITall = 140 + 14 energy= -490.104841718 PES full gradient norm 2.337302992221441E-02 projected grad norm 2.308435815122109E-02 C(x) = -8.641811658632870E-11 step = 0.567821985186398 step = 4.17876692066229 L= 12 LA= 5 ITall = 140 + 22 energy= -490.102289443 PES full gradient norm 9.806334325810162E-02 projected grad norm 9.798889956677660E-02 C(x) = 1.257012655856565E-10 step = 2.50000023081947 L= 12 LA= 5 ITall = 140 + 22 energy= -490.105048374 PES full gradient norm 1.537147748849586E-02 projected grad norm 1.512635203409151E-02 C(x) = -6.884510604827920E-11 step = 0.271562920021493 L= 12 LA= 5 ITall = 140 + 22 energy= -490.104612267 PES full gradient norm 5.202596979954878E-02 projected grad norm 5.201975069520525E-02 C(x) = 1.329825749301836E-10 step = 1.38578157542048 L= 12 LA= 5 ITall = 140 + 22 energy= -490.1051105 PES full gradient norm 1.548543013961440E-02 projected grad norm 1.532755358644021E-02 C(x) = -1.196646965545556E-10 step = 0.430692006467625 L= 12 LA= 5 ITall = 140 + 22 energy= -490.105114349 PES full gradient norm 1.572508511854114E-02 projected grad norm 1.557693749518372E-02 C(x) = -8.361327526618806E-11 step = 0.446580077779442 L= 12 LA= 5 ITall = 140 + 22 energy= -490.105039525 PES full gradient norm 3.178075580605166E-02 projected grad norm 3.177359814338793E-02 C(x) = -1.474010875380030E-10 step = 0.916180826599961 L= 12 LA= 5 ITall = 140 + 22 energy= -490.1051264 PES full gradient norm 1.721330022952522E-02 projected grad norm 1.710577993994549E-02 C(x) = -6.395497814063594E-11 step = 0.51784987189737 L= 12 LA= 5 ITall = 140 + 22 energy= -490.105127129 PES full gradient norm 1.739210767619609E-02 projected grad norm 1.728821770945226E-02 C(x) = -6.426479248929085E-11 step = 0.524876663451145 step = 0.903203758507374 L= 12 LA= 5 ITall = 140 + 30 energy= -490.105404534 PES full gradient norm 1.579981537054326E-02 projected grad norm 1.568849955632394E-02 C(x) = -4.875645395231720E-11 step = 0.903203758507374 L= 12 LA= 5 ITall = 140 + 30 energy= -490.105405412 PES full gradient norm 1.695358956863316E-02 projected grad norm 1.684968093913305E-02 C(x) = -4.669276933415983E-11 step = 0.957267604837239 step = 1.0395604013965 L= 12 LA= 5 ITall = 140 + 32 energy= -490.105548656 PES full gradient norm 1.875051135100971E-02 projected grad norm 1.874064064789998E-02 C(x) = 2.763018871858314E-12 step = 1.0395604013965 L= 12 LA= 5 ITall = 140 + 32 energy= -490.105591098 PES full gradient norm 9.735668582197066E-03 projected grad norm 9.733288618856924E-03 C(x) = -4.559099972545333E-11 step = 0.708469021782568 step = 2.13601287270423 L= 12 LA= 5 ITall = 140 + 34 energy= -490.105454038 PES full gradient norm 3.281709308052547E-02 projected grad norm 3.278572819273499E-02 C(x) = -5.291651079993021E-11 step = 2.13601287270423 L= 12 LA= 5 ITall = 140 + 34 energy= -490.105652909 PES full gradient norm 5.420050669967764E-03 projected grad norm 5.400250765604038E-03 C(x) = -4.181490190994369E-11 step = 0.514772240846506 L= 12 LA= 5 ITall = 140 + 34 energy= -490.105655234 PES full gradient norm 5.640882727670289E-03 projected grad norm 5.620060632549810E-03 C(x) = -4.181020232720684E-11 step = 0.554754629593183 L= 12 LA= 5 ITall = 140 + 34 energy= -490.10562678 PES full gradient norm 1.775802775647436E-02 projected grad norm 1.773330215794794E-02 C(x) = -8.341800416655082E-11 step = 1.34538375114871 L= 12 LA= 5 ITall = 140 + 34 energy= -490.105660178 PES full gradient norm 6.827540513126670E-03 projected grad norm 6.805184336169157E-03 C(x) = -1.265193977145404E-10 step = 0.679569105500412 L= 12 LA= 5 ITall = 140 + 34 energy= -490.105660473 PES full gradient norm 6.975358263113803E-03 projected grad norm 6.952938957472156E-03 C(x) = -8.347147755979889E-11 step = 0.691811132678412 L= 12 LA= 5 ITall = 140 + 34 energy= -490.105655816 PES full gradient norm 1.194805531753398E-02 projected grad norm 1.192489178586126E-02 C(x) = -5.537573676515917E-11 step = 1.01859744191356 L= 12 LA= 5 ITall = 140 + 34 energy= -490.105661376 PES full gradient norm 7.678860093729211E-03 projected grad norm 7.656251170986011E-03 C(x) = -2.315758088761166E-11 step = 0.746019853050686 step = 1.16366941096645 L= 12 LA= 5 ITall = 140 + 42 energy= -490.105711974 PES full gradient norm 1.033840543316918E-02 projected grad norm 1.033753186589094E-02 C(x) = 5.401188827788839E-12 step = 1.16366941096645 L= 12 LA= 5 ITall = 140 + 42 energy= -490.105714812 PES full gradient norm 7.847445292577197E-03 projected grad norm 7.846754463973704E-03 C(x) = -8.931871138973674E-11 step = 0.94750986806485 step = 0.92858872001349 L= 12 LA= 5 ITall = 140 + 44 energy= -490.105779952 PES full gradient norm 4.890695273350508E-03 projected grad norm 4.858841154070562E-03 C(x) = -8.973224030137117E-11 step = 0.92858872001349 L= 12 LA= 5 ITall = 140 + 44 energy= -490.105782863 PES full gradient norm 7.229592965977960E-03 projected grad norm 7.195971397536513E-03 C(x) = -1.492922453412773E-10 step = 1.17257637924755 step = 1.39547962929713 L= 12 LA= 5 ITall = 140 + 46 energy= -490.10579273 PES full gradient norm 1.340863999202756E-02 projected grad norm 1.340806355073453E-02 C(x) = 1.557684837236520E-10 step = 1.39547962929713 L= 12 LA= 5 ITall = 140 + 46 energy= -490.105819298 PES full gradient norm 5.070632324051015E-03 projected grad norm 5.063983637159514E-03 C(x) = -8.799242801407758E-11 step = 0.756833688761145 finish = true 11 0 -4.901D+02 6.992D-03 7.6D-01 3.9D-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 47 under succsessful IFLAG= 0 L= 12 LA= 5 ITall = 188 + 0 f(x*) = -4.90105819D+02 -0.5008172509 0.2892847996 -0.0464166275 -0.2209705923 0.2505955329 0.9992008338 0.8446057547 0.3812498339 1.1003973117 -0.6187132183 -1.0793640037 1.6011255088 -0.7325464611 1.0500039150 1.5245900144 0.1423994484 -1.7849555985 2.2409304038 -1.9150676452 -1.4171965900 1.3684705200 -2.5331063151 -2.5847375919 1.9935023227 -2.5311435477 -0.7261278463 1.0010549295 -1.8222019025 -3.8880999390 1.6144488366 -3.5483941193 -2.6192468704 1.6191823741 -2.6833183095 -2.2900831075 3.4934643693 -3.2102708014 -1.2431697652 3.8457260455 -2.2611170739 -3.2324008083 4.3495137275 -2.4042345587 -3.0614901280 5.7932259807 -1.7552809231 -4.0177555697 4.0115218493 -2.9071232354 -2.1217804518 5.9500769788 -1.4370965647 -3.0348422674 6.2797184995 -2.9970618895 -3.8646207159 6.2135399420 -1.7610567363 -3.9438882271 0.5357533723 -2.3824086570 -4.7462693969 1.9668639719 -0.8194728942 -3.8990619402 2.0095952753 C(x)= -8.799241921483565E-11 new step: h -0.5008172509 0.2892847996 -4.641662750000000E-02 c -0.2209705923 0.2505955329 0.9992008338 h 0.8446057547 0.3812498339 1.1003973117 c -0.6187132183 -1.0793640037 1.6011255088 h -0.7325464611 1.050003915 1.5245900144 o 0.1423994484 -1.7849555985 2.2409304038 n -1.9150676452 -1.41719659 1.36847052 c -2.5331063151 -2.5847375919 1.9935023227 h -2.5311435477 -0.7261278463 1.0010549295 c -1.8222019025 -3.888099939 1.6144488366 h -3.5483941193 -2.6192468704 1.6191823741 c -2.6833183095 -2.2900831075 3.4934643693 o -3.2102708014 -1.2431697652 3.8457260455 n -2.2611170739 -3.2324008083 4.3495137275 c -2.4042345587 -3.061490128 5.7932259807 h -1.7552809231 -4.0177555697 4.0115218493 h -2.9071232354 -2.1217804518 5.9500769788 h -1.4370965647 -3.0348422674 6.2797184995 h -2.9970618895 -3.8646207159 6.213539942 h -1.7610567363 -3.9438882271 0.5357533723 h -2.382408657 -4.7462693969 1.9668639719 h -0.8194728942 -3.8990619402 2.0095952753 12 5 3.333330000000000E-03 188 0 predictor step to LA+1 = 6 energy before predictor -490.105819298 guess point of predictor 1 -0.47593792934286 0.254694828228571 -3.278825214285715E-02 6 -0.1974057934 0.217611599628571 1.01331842897143 1 0.869337361171429 0.328290857628571 1.11396469574286 6 -0.6178119014 -1.1007535746 1.62288543611429 1 -0.69283510951429 1.02928507 1.53264901234286 8 0.1380055272 -1.82394108442857 2.24904563182857 7 -1.92096655302857 -1.40616407714286 1.41507030285714 6 -2.56431884151429 -2.57157950734286 2.01609613374286 1 -2.52271475517143 -0.7061057254 1.04302008242857 6 -1.88276648785714 -3.87914894771429 1.60781828851429 1 -3.57856553082857 -2.57642788891429 1.64647074922857 6 -2.71139726528572 -2.33230137785714 3.51964960225714 8 -3.3213054012 -1.44035208445714 3.895578039 7 -2.18427949191429 -3.15193197854286 4.349968195 6 -2.30375390745714 -3.02372396685714 5.7952528406 1 -1.62744236265714 -3.81879134545714 3.98787687082857 1 -2.88064305891429 -2.2219892444 5.97913698182857 1 -1.40184105545714 -2.88062351491429 6.27702242814286 1 -2.74017876242857 -3.84261289934286 6.19785709314286 1 -1.83574291682857 -3.92132590894286 0.528647319114286 1 -2.45419442028571 -4.72981676877143 1.95857154734286 1 -0.87821905217143 -3.91563523445714 1.9903098074 Node 6 ITall 188 12 6 3.333330000000000E-03 188 0 L= 12 LA= 6 ITall = 188 + 0 energy= -490.071193112 PES full gradient norm 0.260555927304986 projected grad norm 0.258849127710592 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.901D+02 GNORM= 2.653D-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 3.76867435614119 L= 12 LA= 6 ITall = 188 + 1 energy= -489.811796122 PES full gradient norm 0.658943354937312 projected grad norm 0.658854350584234 C(x) = -5.260626786615652E-12 step = 2.50000023081947 L= 12 LA= 6 ITall = 188 + 1 energy= -490.090139419 PES full gradient norm 0.114167332903936 projected grad norm 0.113237882435741 C(x) = -1.178343135414296E-12 step = 0.261248910138164 L= 12 LA= 6 ITall = 188 + 1 energy= -489.999417562 PES full gradient norm 0.398692652743268 projected grad norm 0.398553980346511 C(x) = -2.442811599702444E-11 step = 1.38062457047882 L= 12 LA= 6 ITall = 188 + 1 energy= -490.090939508 PES full gradient norm 0.114930078258398 projected grad norm 0.114230366093895 C(x) = 3.151654447402369E-11 step = 0.301837362380572 L= 12 LA= 6 ITall = 188 + 1 energy= -490.09099575 PES full gradient norm 0.115363443336702 projected grad norm 0.114687514964601 C(x) = 1.455910142878630E-11 step = 0.306157064565687 1 6 -4.901D+02 1.543D-01 3.1D-01 0.0D+00 step = 1.55941615709858 L= 12 LA= 6 ITall = 188 + 6 energy= -490.086485046 PES full gradient norm 0.290457035866932 projected grad norm 0.290315744341035 C(x) = 2.653890123069033E-11 step = 1.55941615709858 L= 12 LA= 6 ITall = 188 + 6 energy= -490.099443188 PES full gradient norm 8.418989687599766E-02 projected grad norm 8.366417835057338E-02 C(x) = 7.372744737855000E-11 step = 0.597522107739028 L= 12 LA= 6 ITall = 188 + 6 energy= -490.099513234 PES full gradient norm 8.673270299321839E-02 projected grad norm 8.623015667871457E-02 C(x) = 2.069824888741023E-12 step = 0.619243251175291 L= 12 LA= 6 ITall = 188 + 6 energy= -490.09952168 PES full gradient norm 8.710436865544129E-02 projected grad norm 8.660501416837664E-02 C(x) = -1.936703531921213E-11 step = 0.622272044454205 L= 12 LA= 6 ITall = 188 + 6 energy= -490.096923202 PES full gradient norm 0.174558530590202 projected grad norm 0.174351230529425 C(x) = -4.239161062111196E-11 step = 1.09084410077639 L= 12 LA= 6 ITall = 188 + 6 energy= -490.09958608 PES full gradient norm 9.085416697659032E-02 projected grad norm 9.038467113185229E-02 C(x) = -8.459914621053097E-11 step = 0.651216285084673 step = 1.02004372576303 L= 12 LA= 6 ITall = 188 + 12 energy= -490.100339768 PES full gradient norm 0.117435481109125 projected grad norm 0.117401949508354 C(x) = 7.396486396450686E-11 step = 1.02004372576303 L= 12 LA= 6 ITall = 188 + 12 energy= -490.103461262 PES full gradient norm 5.236612511228830E-02 projected grad norm 5.232982989560368E-02 C(x) = -7.249004218071176E-11 step = 0.552204458850265 step = 1.74503431421805 L= 12 LA= 6 ITall = 188 + 14 energy= -490.098611576 PES full gradient norm 0.16793581088415 projected grad norm 0.167865126680761 C(x) = -5.332441779803965E-11 step = 1.74503431421805 L= 12 LA= 6 ITall = 188 + 14 energy= -490.104639926 PES full gradient norm 2.353885873512297E-02 projected grad norm 2.344216070190361E-02 C(x) = -3.731359638587881E-11 step = 0.325451801595812 L= 12 LA= 6 ITall = 188 + 14 energy= -490.104704078 PES full gradient norm 2.176520108407965E-02 projected grad norm 2.165811818897362E-02 C(x) = -2.441190527719198E-11 step = 0.355883585490408 L= 12 LA= 6 ITall = 188 + 14 energy= -490.103933273 PES full gradient norm 7.505066387011829E-02 projected grad norm 7.498601927315929E-02 C(x) = -1.240522713849210E-10 step = 1.05045894985423 L= 12 LA= 6 ITall = 188 + 14 energy= -490.104884314 PES full gradient norm 1.968082744983236E-02 projected grad norm 1.954895686356550E-02 C(x) = -1.046114213591916E-10 step = 0.481965984271193 L= 12 LA= 6 ITall = 188 + 14 energy= -490.104894031 PES full gradient norm 2.000292022694544E-02 projected grad norm 1.987178470001185E-02 C(x) = -7.235095048031479E-11 step = 0.493702355204145 L= 12 LA= 6 ITall = 188 + 14 energy= -490.104765974 PES full gradient norm 4.270887549544611E-02 projected grad norm 4.262726928682847E-02 C(x) = -9.584330009325404E-11 step = 0.772080652529188 L= 12 LA= 6 ITall = 188 + 14 energy= -490.104921245 PES full gradient norm 2.216131865377695E-02 projected grad norm 2.203752660775529E-02 C(x) = -5.279157384678601E-11 step = 0.541928855144235 step = 2.96071442774862 L= 12 LA= 6 ITall = 188 + 22 energy= -490.10277867 PES full gradient norm 9.065388468267943E-02 projected grad norm 9.058705950750205E-02 C(x) = 7.066172603639731E-11 step = 2.50000023081947 L= 12 LA= 6 ITall = 188 + 22 energy= -490.105122178 PES full gradient norm 1.455796699691718E-02 projected grad norm 1.447271578651513E-02 C(x) = -6.508222075412434E-11 step = 0.291243827203822 L= 12 LA= 6 ITall = 188 + 22 energy= -490.104762017 PES full gradient norm 4.849105080749373E-02 projected grad norm 4.847784506877684E-02 C(x) = 1.480232383064065E-10 step = 1.39562202901165 L= 12 LA= 6 ITall = 188 + 22 energy= -490.105179628 PES full gradient norm 1.510575360749337E-02 projected grad norm 1.506200060277484E-02 C(x) = -9.589469582987897E-11 step = 0.457494407856606 L= 12 LA= 6 ITall = 188 + 22 energy= -490.105183058 PES full gradient norm 1.537111189617049E-02 projected grad norm 1.533113638553140E-02 C(x) = -3.618893878142015E-11 step = 0.473787989493453 L= 12 LA= 6 ITall = 188 + 22 energy= -490.105121042 PES full gradient norm 3.016802106079831E-02 projected grad norm 3.016760174043823E-02 C(x) = 1.108271839101241E-10 step = 0.934705009252552 L= 12 LA= 6 ITall = 188 + 22 energy= -490.105193495 PES full gradient norm 1.688113210420287E-02 projected grad norm 1.685552884854742E-02 C(x) = -7.659073787517900E-11 step = 0.545183052829187 L= 12 LA= 6 ITall = 188 + 22 energy= -490.105194117 PES full gradient norm 1.705536571652810E-02 projected grad norm 1.703096184577424E-02 C(x) = -7.709903776607213E-11 step = 0.552169355478556 step = 0.893787659436159 L= 12 LA= 6 ITall = 188 + 30 energy= -490.105438414 PES full gradient norm 1.562060433967412E-02 projected grad norm 1.559167391742153E-02 C(x) = -8.576168399575257E-11 step = 0.893787659436159 L= 12 LA= 6 ITall = 188 + 30 energy= -490.105438684 PES full gradient norm 1.496300407475450E-02 projected grad norm 1.493297390877322E-02 C(x) = -1.158318834728819E-10 step = 0.864854595940062 step = 1.16012704270947 L= 12 LA= 6 ITall = 188 + 32 energy= -490.1055042 PES full gradient norm 2.142619079020802E-02 projected grad norm 2.140384140493560E-02 C(x) = 1.322717957299296E-10 step = 1.16012704270947 L= 12 LA= 6 ITall = 188 + 32 energy= -490.105577985 PES full gradient norm 9.009980899565326E-03 projected grad norm 9.007377198375018E-03 C(x) = 1.151512006407340E-10 step = 0.678616677588173 step = 1.92373891211559 L= 12 LA= 6 ITall = 188 + 34 energy= -490.105627212 PES full gradient norm 1.133365747792472E-02 projected grad norm 1.125355115007458E-02 C(x) = 8.944924553659639E-11 step = 1.92373891211559 L= 12 LA= 6 ITall = 188 + 34 energy= -490.105664145 PES full gradient norm 9.320044235156132E-03 projected grad norm 9.277021444226709E-03 C(x) = 1.039007426102689E-10 step = 1.1629789070992 step = 1.06467743645943 L= 12 LA= 6 ITall = 188 + 36 energy= -490.105635705 PES full gradient norm 1.877861248968981E-02 projected grad norm 1.877715920695653E-02 C(x) = -7.028063287589648E-11 step = 1.06467743645943 L= 12 LA= 6 ITall = 188 + 36 energy= -490.105700118 PES full gradient norm 5.085300930858567E-03 projected grad norm 5.059194261040912E-03 C(x) = 1.300776066720521E-10 step = 0.369442946028672 L= 12 LA= 6 ITall = 188 + 36 energy= -490.105700633 PES full gradient norm 5.182983471526897E-03 projected grad norm 5.159178309903399E-03 C(x) = 1.568258872373593E-10 step = 0.387103548017654 L= 12 LA= 6 ITall = 188 + 36 energy= -490.105700697 PES full gradient norm 5.199505951223924E-03 projected grad norm 5.176026591033395E-03 C(x) = 1.447098908801195E-10 step = 0.389603683547135 L= 12 LA= 6 ITall = 188 + 36 energy= -490.105688825 PES full gradient norm 1.090438633848622E-02 projected grad norm 1.090353068158591E-02 C(x) = 7.785911759067288E-11 step = 0.727140560003283 L= 12 LA= 6 ITall = 188 + 36 energy= -490.105701279 PES full gradient norm 5.438202870636862E-03 projected grad norm 5.418448880734172E-03 C(x) = 1.074411667490241E-10 step = 0.418720485947153 finish = true 9 0 -4.901D+02 7.360D-03 4.2D-01 2.9D-02 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 41 under succsessful IFLAG= 0 L= 12 LA= 6 ITall = 230 + 0 f(x*) = -4.90105701D+02 -0.4699101451 0.2526331666 -0.0331466847 -0.1966460281 0.2155375645 1.0146382762 0.8708509285 0.3246368186 1.1197481415 -0.6229097649 -1.1037140781 1.6234556184 -0.6940806197 1.0302142371 1.5301092172 0.1283135227 -1.8303149822 2.2522892935 -1.9303124172 -1.4039871015 1.4076873272 -2.5781867362 -2.5747689977 2.0001080111 -2.5299935611 -0.7049096214 1.0285934169 -1.8922821482 -3.8841408962 1.5954983107 -3.5898600521 -2.5776912957 1.6178824340 -2.7482657733 -2.3140389043 3.5047278353 -3.4144368014 -1.3561281835 3.8688263820 -2.1652495815 -3.1843047722 4.3456694578 -2.3096059561 -3.0363246480 5.7947770059 -1.5532263192 -3.8840441136 3.9897347206 -2.9453975272 -2.1803721889 5.9631483794 -1.3484421974 -2.8659454352 6.2665848501 -2.7711521021 -3.9214661432 6.2183659714 -1.8423478024 -3.9284634414 0.5147464073 -2.4633323758 -4.7353459027 1.9478491976 -0.8836058093 -3.9213993157 1.9750909089 C(x)= 1.074411560049085E-10 new step: h -0.4699101451 0.2526331666 -3.314668470000000E-02 c -0.1966460281 0.2155375645 1.0146382762 h 0.8708509285 0.3246368186 1.1197481415 c -0.6229097649 -1.1037140781 1.6234556184 h -0.6940806197 1.0302142371 1.5301092172 o 0.1283135227 -1.8303149822 2.2522892935 n -1.9303124172 -1.4039871015 1.4076873272 c -2.5781867362 -2.5747689977 2.0001080111 h -2.5299935611 -0.7049096214 1.0285934169 c -1.8922821482 -3.8841408962 1.5954983107 h -3.5898600521 -2.5776912957 1.617882434 c -2.7482657733 -2.3140389043 3.5047278353 o -3.4144368014 -1.3561281835 3.868826382 n -2.1652495815 -3.1843047722 4.3456694578 c -2.3096059561 -3.036324648 5.7947770059 h -1.5532263192 -3.8840441136 3.9897347206 h -2.9453975272 -2.1803721889 5.9631483794 h -1.3484421974 -2.8659454352 6.2665848501 h -2.7711521021 -3.9214661432 6.2183659714 h -1.8423478024 -3.9284634414 0.5147464073 h -2.4633323758 -4.7353459027 1.9478491976 h -0.8836058093 -3.9213993157 1.9750909089 12 6 3.333330000000000E-03 230 0 predictor step to LA+1 = 7 energy before predictor -490.105701279 guess point of predictor 1 -0.44603545425 0.2183868055 -1.945857058333333E-02 6 -0.17320785675 0.18289930375 1.02853589683333 1 0.89533027375 0.272286848833333 1.13235161791667 6 -0.62115880408333 -1.12461023175 1.64512051533333 1 -0.65416168308333 1.00934053091667 1.53859151433333 8 0.125534935583333 -1.86823815183333 2.25986391125 7 -1.934653681 -1.39331741791667 1.455517606 6 -2.60708794683333 -2.56107933141667 2.02536650925 1 -2.52035163425 -0.68508685116667 1.07296301408333 6 -1.95126079016667 -3.8743579135 1.59092109225 1 -3.61814904341667 -2.53466174641667 1.64993552833333 6 -2.77019997775 -2.35930092025 3.53340002941667 8 -3.50994950116667 -1.56734781958333 3.923136985 7 -2.09158365125 -3.09844047683333 4.3468403815 6 -2.20814996341667 -2.99645837333333 5.79688317158333 1 -1.43775709933333 -3.674204428 3.9657801005 1 -2.90812493933333 -2.28751715741667 5.9948731495 1 -1.32208649783333 -2.71417302933333 6.26562837508333 1 -2.50910675175 -3.88631611933333 6.19926497616667 1 -1.91593316866667 -3.9047115345 0.50995717275 1 -2.5335951465 -4.71797175225 1.94134383133333 1 -0.94145417441667 -3.93701192975 1.95834192408333 Node 7 ITall 230 12 7 3.333330000000000E-03 230 0 L= 12 LA= 7 ITall = 230 + 0 energy= -490.081293046 PES full gradient norm 0.224284704521399 projected grad norm 0.223819673276075 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.901D+02 GNORM= 2.310D-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 4.3291796267584 L= 12 LA= 7 ITall = 230 + 1 energy= -489.870947936 PES full gradient norm 0.542249799628259 projected grad norm 0.542193487935686 C(x) = -6.183436662005048E-11 step = 2.50000023081947 L= 12 LA= 7 ITall = 230 + 1 energy= -490.095073144 PES full gradient norm 9.547891121566478E-02 projected grad norm 9.523733616340883E-02 C(x) = -1.552462871527282E-11 step = 0.24543299390953 L= 12 LA= 7 ITall = 230 + 1 energy= -490.022256955 PES full gradient norm 0.352983547887251 projected grad norm 0.35290819661256 C(x) = -1.531796326066648E-11 step = 1.3727166123645 L= 12 LA= 7 ITall = 230 + 1 energy= -490.09581128 PES full gradient norm 9.422689938032326E-02 projected grad norm 9.405501706730558E-02 C(x) = 4.696464304422814E-11 step = 0.289144445690001 L= 12 LA= 7 ITall = 230 + 1 energy= -490.095863524 PES full gradient norm 9.451742502060505E-02 projected grad norm 9.435282832500483E-02 C(x) = -2.418079767722934E-11 step = 0.293812563348572 L= 12 LA= 7 ITall = 230 + 1 energy= -490.075355391 PES full gradient norm 0.246000925998354 projected grad norm 0.245975356970365 C(x) = -4.858120259158480E-11 step = 0.833264587856536 L= 12 LA= 7 ITall = 230 + 1 energy= -490.096020352 PES full gradient norm 9.634770188518751E-02 projected grad norm 9.621051580723392E-02 C(x) = 3.503145730855521E-12 step = 0.312105143715949 1 8 -4.901D+02 1.329D-01 3.1D-01 0.0D+00 step = 1.6882948536151 L= 12 LA= 7 ITall = 230 + 8 energy= -490.088628098 PES full gradient norm 0.275356189872872 projected grad norm 0.275317646121473 C(x) = 1.221870402166175E-11 step = 1.6882948536151 L= 12 LA= 7 ITall = 230 + 8 energy= -490.101490298 PES full gradient norm 6.234691388748576E-02 projected grad norm 6.221187334240443E-02 C(x) = -1.542240746460304E-11 step = 0.492536561236484 L= 12 LA= 7 ITall = 230 + 8 energy= -490.101626552 PES full gradient norm 6.415529730918376E-02 projected grad norm 6.402671004270775E-02 C(x) = -4.411135166989752E-12 step = 0.523644507095326 L= 12 LA= 7 ITall = 230 + 8 energy= -490.099566654 PES full gradient norm 0.151355500203745 projected grad norm 0.151307299892548 C(x) = 7.049154169451802E-11 step = 1.10596968035521 L= 12 LA= 7 ITall = 230 + 8 energy= -490.101849932 PES full gradient norm 7.033725207614097E-02 projected grad norm 7.022493678300457E-02 C(x) = 5.611348497945763E-11 step = 0.59730583603136 L= 12 LA= 7 ITall = 230 + 8 energy= -490.101865332 PES full gradient norm 7.112661815934491E-02 projected grad norm 7.101600822796884E-02 C(x) = 2.119759676491063E-11 step = 0.605064981143918 L= 12 LA= 7 ITall = 230 + 8 energy= -490.101528487 PES full gradient norm 0.10608390245569 projected grad norm 0.106015893743548 C(x) = 3.301070880404669E-11 step = 0.855517330749564 L= 12 LA= 7 ITall = 230 + 8 energy= -490.101918007 PES full gradient norm 7.527574735750971E-02 projected grad norm 7.517318970703124E-02 C(x) = 7.017965039397139E-12 step = 0.642675210505611 step = 1.03271085995318 L= 12 LA= 7 ITall = 230 + 16 energy= -490.102300963 PES full gradient norm 0.101928675848588 projected grad norm 0.101895744859927 C(x) = -3.401879326197024E-11 step = 1.03271085995318 L= 12 LA= 7 ITall = 230 + 16 energy= -490.104618482 PES full gradient norm 4.277095255538017E-02 projected grad norm 4.276928644915803E-02 C(x) = 2.289353212212020E-11 step = 0.543648582587108 step = 1.89256835630577 L= 12 LA= 7 ITall = 230 + 18 energy= -490.10139129 PES full gradient norm 6.671535718728830E-02 projected grad norm 6.651798187937757E-02 C(x) = 6.020452696488612E-11 step = 1.89256835630577 L= 12 LA= 7 ITall = 230 + 18 energy= -490.105369306 PES full gradient norm 3.749338810323809E-02 projected grad norm 3.748258681193917E-02 C(x) = 4.367827134048666E-11 step = 0.338004615441749 L= 12 LA= 7 ITall = 230 + 18 energy= -490.105407802 PES full gradient norm 3.726828112511623E-02 projected grad norm 3.725530841815156E-02 C(x) = 2.521322175564125E-11 step = 0.368696466332005 L= 12 LA= 7 ITall = 230 + 18 energy= -490.104823478 PES full gradient norm 4.500528355206356E-02 projected grad norm 4.489855038247584E-02 C(x) = 9.239319037493768E-11 step = 1.13063241131889 L= 12 LA= 7 ITall = 230 + 18 energy= -490.105512148 PES full gradient norm 3.682779540847552E-02 projected grad norm 3.680419083155896E-02 C(x) = 5.351138830005445E-11 step = 0.489938150720353 L= 12 LA= 7 ITall = 230 + 18 energy= -490.105518217 PES full gradient norm 3.682331630190009E-02 projected grad norm 3.679852325427797E-02 C(x) = 4.249900930307360E-11 step = 0.501665078644591 L= 12 LA= 7 ITall = 230 + 18 energy= -490.105419199 PES full gradient norm 3.907045647152494E-02 projected grad norm 3.900679105549424E-02 C(x) = 1.726120711208895E-11 step = 0.81614874498174 L= 12 LA= 7 ITall = 230 + 18 energy= -490.105536323 PES full gradient norm 3.688063876507753E-02 projected grad norm 3.685042375157691E-02 C(x) = 5.101185543854997E-11 step = 0.552351088462366 step = 0.671863306605093 L= 12 LA= 7 ITall = 230 + 26 energy= -490.105551491 PES full gradient norm 4.259474504195684E-02 projected grad norm 4.259358075600891E-02 C(x) = -3.219571836779803E-11 step = 0.671863306605093 L= 12 LA= 7 ITall = 230 + 26 energy= -490.105981819 PES full gradient norm 8.841634520841326E-03 projected grad norm 8.812937766985217E-03 C(x) = 4.107875422199730E-11 step = 0.329438555221875 step = 5.77195718694225 L= 12 LA= 7 ITall = 230 + 28 energy= -490.106117607 PES full gradient norm 1.450004715622866E-02 projected grad norm 1.447228584011133E-02 C(x) = 5.547343286766912E-11 step = 2.50000023081947 L= 12 LA= 7 ITall = 230 + 28 energy= -490.106127194 PES full gradient norm 1.142474367783457E-02 projected grad norm 1.139238510674911E-02 C(x) = 3.821967530870732E-11 step = 1.98947590573605 step = 1.18825299762657 L= 12 LA= 7 ITall = 230 + 30 energy= -490.106192638 PES full gradient norm 1.541519758831070E-02 projected grad norm 1.540596829499681E-02 C(x) = 3.409505316964712E-11 step = 1.18825299762657 L= 12 LA= 7 ITall = 230 + 30 energy= -490.106221185 PES full gradient norm 8.218009137931461E-03 projected grad norm 8.192245961029243E-03 C(x) = 6.907887554075814E-11 step = 0.764783711084183 step = 1.48087245626084 L= 12 LA= 7 ITall = 230 + 32 energy= -490.106197317 PES full gradient norm 1.838669793070833E-02 projected grad norm 1.833874554004606E-02 C(x) = 4.475325698135441E-11 step = 1.48087245626084 L= 12 LA= 7 ITall = 230 + 32 energy= -490.106261363 PES full gradient norm 4.872376186546457E-03 projected grad norm 4.787871132041001E-03 C(x) = 6.381736556305279E-11 step = 0.549412586051176 L= 12 LA= 7 ITall = 230 + 32 energy= -490.106261751 PES full gradient norm 5.058255291121435E-03 projected grad norm 4.975095703735461E-03 C(x) = 8.338078491543222E-11 step = 0.570985019210655 L= 12 LA= 7 ITall = 230 + 32 energy= -490.106261798 PES full gradient norm 5.085880019781336E-03 projected grad norm 5.002925269884819E-03 C(x) = 8.949481650546987E-11 step = 0.574012329770911 L= 12 LA= 7 ITall = 230 + 32 energy= -490.106249083 PES full gradient norm 1.121930592775329E-02 projected grad norm 1.116303336751940E-02 C(x) = 1.043900543264142E-10 step = 1.02744239301588 L= 12 LA= 7 ITall = 230 + 32 energy= -490.106262179 PES full gradient norm 5.385429554496560E-03 projected grad norm 5.304706282026905E-03 C(x) = 9.260825060367767E-11 step = 0.604720094868047 finish = true 8 0 -4.901D+02 6.922D-03 6.0D-01 1.6D-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 37 under succsessful IFLAG= 0 L= 12 LA= 7 ITall = 268 + 0 f(x*) = -4.90106262D+02 -0.4423618287 0.2174824317 -0.0185287702 -0.1718559365 0.1824161285 1.0303348713 0.8975170791 0.2716701766 1.1352490104 -0.6235517369 -1.1260602418 1.6475259431 -0.6537572977 1.0113703123 1.5376102893 0.1196783665 -1.8733453695 2.2617940748 -1.9412170183 -1.3899069404 1.4535231527 -2.6162455158 -2.5632192887 2.0148664465 -2.5243033339 -0.6831188822 1.0629970711 -1.9561342230 -3.8772336712 1.5848214919 -3.6251029002 -2.5342052844 1.6291306953 -2.7963914589 -2.3479407597 3.5235337962 -3.5890074031 -1.4982366553 3.9102852211 -2.0727770365 -3.1196182425 4.3468972564 -2.2089267838 -3.0048810064 5.7984474866 -1.3698317854 -3.7140254690 3.9713208068 -2.9589765938 -2.2541494779 5.9872755466 -1.2766224096 -2.6999792087 6.2569109222 -2.5276296441 -3.9489999146 6.2224699749 -1.9208707829 -3.9106248255 0.5027673928 -2.5356580221 -4.7218333748 1.9384914728 -0.9423752035 -3.9403937781 1.9465149785 C(x)= 9.260824134285353E-11 new step: h -0.4423618287 0.2174824317 -1.852877020000000E-02 c -0.1718559365 0.1824161285 1.0303348713 h 0.8975170791 0.2716701766 1.1352490104 c -0.6235517369 -1.1260602418 1.6475259431 h -0.6537572977 1.0113703123 1.5376102893 o 0.1196783665 -1.8733453695 2.2617940748 n -1.9412170183 -1.3899069404 1.4535231527 c -2.6162455158 -2.5632192887 2.0148664465 h -2.5243033339 -0.6831188822 1.0629970711 c -1.956134223 -3.8772336712 1.5848214919 h -3.6251029002 -2.5342052844 1.6291306953 c -2.7963914589 -2.3479407597 3.5235337962 o -3.5890074031 -1.4982366553 3.9102852211 n -2.0727770365 -3.1196182425 4.3468972564 c -2.2089267838 -3.0048810064 5.7984474866 h -1.3698317854 -3.714025469 3.9713208068 h -2.9589765938 -2.2541494779 5.9872755466 h -1.2766224096 -2.6999792087 6.2569109222 h -2.5276296441 -3.9489999146 6.2224699749 h -1.9208707829 -3.9106248255 0.5027673928 h -2.5356580221 -4.7218333748 1.9384914728 h -0.9423752035 -3.9403937781 1.9465149785 12 7 3.333330000000000E-03 268 0 predictor step to LA+1 = 8 energy before predictor -490.106262179 guess point of predictor 1 -0.41922186296 0.18341694536 -5.026616160000000E-03 6 -0.1486881492 0.1498745028 1.04387269704 1 0.92155906328 0.21944354128 1.14727300832 6 -0.62132218952 -1.14666639344 1.66870975448 1 -0.61391923816 0.99009064984 1.54628883144 8 0.1180710932 -1.9102470956 2.26898265984 7 -1.94424561464 -1.37991935232 1.50175232216 6 -2.64331521264 -2.54910163096 2.0422249572 1 -2.51387106712 -0.66368970576 1.10935985688 6 -2.0141381784 -3.86687553696 1.58146419352 1 -3.65200112016 -2.49126702752 1.66534475624 6 -2.81308736712 -2.39547480776 3.55417923696 8 -3.66870852248 -1.72327852424 3.96716617688 7 -2.0028724292 -3.029518394 4.34805680512 6 -2.10731542704 -2.96333020512 5.80024078928 1 -1.26794762832 -3.4962215752 3.94625804544 1 -2.91153367504 -2.36796798232 6.02051983728 1 -1.25935952768 -2.55104556696 6.25769793776 1 -2.26187971528 -3.90131313168 6.19872797992 1 -1.99346862632 -3.8856902604 0.49941611424 1 -2.60550821768 -4.70368689984 1.93255657824 1 -1.0000393628 -3.95533002248 1.9321313828 Node 8 ITall 268 12 8 3.333330000000000E-03 268 0 L= 12 LA= 8 ITall = 268 + 0 energy= -490.090120945 PES full gradient norm 0.180275988366755 projected grad norm 0.180239763642733 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.901D+02 GNORM= 1.875D-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 5.33412959353652 L= 12 LA= 8 ITall = 268 + 1 energy= -489.93926314 PES full gradient norm 0.449021222750784 projected grad norm 0.448994882550263 C(x) = 4.602891201868631E-12 step = 2.50000023081947 L= 12 LA= 8 ITall = 268 + 1 energy= -490.099289333 PES full gradient norm 8.217664467695616E-02 projected grad norm 8.215470018523774E-02 C(x) = 1.131459932256912E-11 step = 0.232663070585224 L= 12 LA= 8 ITall = 268 + 1 energy= -490.051684067 PES full gradient norm 0.305112951014383 projected grad norm 0.305080776443832 C(x) = 1.857875203507831E-11 step = 1.36633165070235 L= 12 LA= 8 ITall = 268 + 1 energy= -490.100148573 PES full gradient norm 7.768427674586864E-02 projected grad norm 7.766497374467646E-02 C(x) = 6.871480530304223E-12 step = 0.291023591855954 L= 12 LA= 8 ITall = 268 + 1 energy= -490.10021028 PES full gradient norm 7.780290887832109E-02 projected grad norm 7.778386663022507E-02 C(x) = -7.915979540428202E-11 step = 0.297301990607124 L= 12 LA= 8 ITall = 268 + 1 energy= -490.087820405 PES full gradient norm 0.205204349445706 projected grad norm 0.205179598132003 C(x) = 7.753376526963354E-12 step = 0.831816820654737 L= 12 LA= 8 ITall = 268 + 1 energy= -490.100403412 PES full gradient norm 7.939952892533193E-02 projected grad norm 7.938146399114632E-02 C(x) = 2.484647986758948E-11 step = 0.323124865114194 1 8 -4.901D+02 1.116D-01 3.2D-01 6.7D-01 step = 1.26792986622034 L= 12 LA= 8 ITall = 268 + 8 energy= -490.078786117 PES full gradient norm 0.23359643450309 projected grad norm 0.233538982760637 C(x) = 4.557596235631699E-11 step = 1.26792986622034 L= 12 LA= 8 ITall = 268 + 8 energy= -490.101893807 PES full gradient norm 7.932911961821244E-02 projected grad norm 7.931154989753839E-02 C(x) = 2.939769437539271E-11 step = 0.126216572974119 L= 12 LA= 8 ITall = 268 + 8 energy= -490.101994847 PES full gradient norm 7.996070909350306E-02 projected grad norm 7.994299759668380E-02 C(x) = 4.537350299627617E-12 step = 0.13940688510027 L= 12 LA= 8 ITall = 268 + 8 energy= -490.097583999 PES full gradient norm 0.153495718199277 projected grad norm 0.153458296928189 C(x) = -5.087952906484162E-12 step = 0.703668375660305 L= 12 LA= 8 ITall = 268 + 8 energy= -490.102323584 PES full gradient norm 8.400433173943478E-02 projected grad norm 8.398561155337886E-02 C(x) = 2.186660913645368E-11 step = 0.198352870170061 L= 12 LA= 8 ITall = 268 + 8 energy= -490.102347066 PES full gradient norm 8.454439735420032E-02 projected grad norm 8.452553642083571E-02 C(x) = 3.298073150844426E-11 step = 0.204674986194093 L= 12 LA= 8 ITall = 268 + 8 energy= -490.101536139 PES full gradient norm 0.115649490151309 projected grad norm 0.11562220235524 C(x) = 4.418581350281022E-11 step = 0.454171680927199 L= 12 LA= 8 ITall = 268 + 8 energy= -490.102428153 PES full gradient norm 8.736606194617012E-02 projected grad norm 8.734645532227138E-02 C(x) = -2.330166627413730E-11 step = 0.234846335419783 L= 12 LA= 8 ITall = 268 + 8 energy= -490.10243372 PES full gradient norm 8.768463256649180E-02 projected grad norm 8.766494093439803E-02 C(x) = 5.264553383347876E-11 step = 0.238018282907604 L= 12 LA= 8 ITall = 268 + 8 energy= -490.102294276 PES full gradient norm 0.100466515570602 projected grad norm 0.100443360859419 C(x) = 2.638330370418208E-12 step = 0.346094981917402 L= 12 LA= 8 ITall = 268 + 8 energy= -490.102452581 PES full gradient norm 8.925585061879070E-02 projected grad norm 8.923573803970231E-02 C(x) = 5.330693674562674E-11 step = 0.25313922355084 step = 0.259611552767481 L= 12 LA= 8 ITall = 268 + 19 energy= -490.105456373 PES full gradient norm 4.633651735385687E-02 projected grad norm 4.630671613356257E-02 C(x) = 7.054134014384487E-11 step = 0.259611552767481 L= 12 LA= 8 ITall = 268 + 19 energy= -490.106475359 PES full gradient norm 3.712470745354380E-02 projected grad norm 3.710069769701052E-02 C(x) = -2.148442116215159E-12 step = 0.53292087267129 step = 3.14633776893094 L= 12 LA= 8 ITall = 268 + 21 energy= -490.096639448 PES full gradient norm 0.173017326364646 projected grad norm 0.172989012871654 C(x) = -6.148629267408237E-12 step = 2.50000023081947 L= 12 LA= 8 ITall = 268 + 21 energy= -490.106866979 PES full gradient norm 2.259227017552577E-02 projected grad norm 2.254383852914044E-02 C(x) = -4.224889719756791E-11 step = 0.192790273515554 L= 12 LA= 8 ITall = 268 + 21 energy= -490.105008894 PES full gradient norm 8.614221288787514E-02 projected grad norm 8.610953699102449E-02 C(x) = -7.117787153947119E-11 step = 1.34639525216751 L= 12 LA= 8 ITall = 268 + 21 energy= -490.107005618 PES full gradient norm 1.740907092270865E-02 projected grad norm 1.733792536564328E-02 C(x) = 3.728476736879725E-11 step = 0.313938970375688 L= 12 LA= 8 ITall = 268 + 21 energy= -490.107015736 PES full gradient norm 1.719220647342595E-02 projected grad norm 1.711921356108285E-02 C(x) = -1.223432926554481E-11 step = 0.32707188634231 L= 12 LA= 8 ITall = 268 + 21 energy= -490.106686459 PES full gradient norm 4.561259160445906E-02 projected grad norm 4.556939130335939E-02 C(x) = -5.081365204637461E-11 step = 0.83673356925491 L= 12 LA= 8 ITall = 268 + 21 energy= -490.107051507 PES full gradient norm 1.731873294903712E-02 projected grad norm 1.724157207225199E-02 C(x) = -2.777933680748199E-11 step = 0.391327561918902 L= 12 LA= 8 ITall = 268 + 21 energy= -490.107053934 PES full gradient norm 1.744382791114860E-02 projected grad norm 1.736672467695025E-02 C(x) = -1.993386450913417E-11 step = 0.398042728594257 L= 12 LA= 8 ITall = 268 + 21 energy= -490.106998484 PES full gradient norm 2.891102648070699E-02 projected grad norm 2.885419755134122E-02 C(x) = -5.024965054380983E-11 step = 0.617388148924584 L= 12 LA= 8 ITall = 268 + 21 energy= -490.107062103 PES full gradient norm 1.830184843149768E-02 projected grad norm 1.822609081668288E-02 C(x) = -3.332987450485950E-12 step = 0.430018337249997 step = 1.78232200932493 L= 12 LA= 8 ITall = 268 + 31 energy= -490.10675837 PES full gradient norm 5.265226712370305E-02 projected grad norm 5.263965050052220E-02 C(x) = -1.635811023312575E-11 step = 1.78232200932493 L= 12 LA= 8 ITall = 268 + 31 energy= -490.107263657 PES full gradient norm 1.313902370746940E-02 projected grad norm 1.304916865531259E-02 C(x) = 1.543106014332846E-11 step = 0.499093404123534 L= 12 LA= 8 ITall = 268 + 31 energy= -490.107269276 PES full gradient norm 1.355629688923778E-02 projected grad norm 1.347025348123954E-02 C(x) = 7.995390258880557E-12 step = 0.532442020929907 L= 12 LA= 8 ITall = 268 + 31 energy= -490.107190671 PES full gradient norm 3.052551384890759E-02 projected grad norm 3.049580450140459E-02 C(x) = 2.079473993986305E-11 step = 1.15738201512742 L= 12 LA= 8 ITall = 268 + 31 energy= -490.107279084 PES full gradient norm 1.498969762279946E-02 projected grad norm 1.491427629090430E-02 C(x) = -2.006812432702419E-11 step = 0.616919647377952 L= 12 LA= 8 ITall = 268 + 31 energy= -490.107279735 PES full gradient norm 1.516466025721028E-02 projected grad norm 1.509035319132629E-02 C(x) = 1.422007063695604E-12 step = 0.625653939533712 L= 12 LA= 8 ITall = 268 + 31 energy= -490.107266952 PES full gradient norm 2.204488907404342E-02 projected grad norm 2.199882255645526E-02 C(x) = 1.165236709340734E-11 step = 0.891517977330566 L= 12 LA= 8 ITall = 268 + 31 energy= -490.107281899 PES full gradient norm 1.605230864894850E-02 projected grad norm 1.598320216812817E-02 C(x) = 2.042147331636100E-11 step = 0.66708138700332 step = 0.846348301160436 L= 12 LA= 8 ITall = 268 + 39 energy= -490.107456075 PES full gradient norm 1.401194715141311E-02 projected grad norm 1.389349430035147E-02 C(x) = 2.154418519127212E-11 step = 0.846348301160436 L= 12 LA= 8 ITall = 268 + 39 energy= -490.107460322 PES full gradient norm 1.150049522134899E-02 projected grad norm 1.136296111551819E-02 C(x) = -1.816782337906667E-11 step = 0.7350253525476 step = 1.49613662689357 L= 12 LA= 8 ITall = 268 + 41 energy= -490.107447225 PES full gradient norm 2.427992112123806E-02 projected grad norm 2.423286148556821E-02 C(x) = -1.100247372593302E-11 step = 1.49613662689357 L= 12 LA= 8 ITall = 268 + 41 energy= -490.107547857 PES full gradient norm 7.872392986806299E-03 projected grad norm 7.695774284288477E-03 C(x) = -7.199291140178640E-11 step = 0.690079162929097 finish = true 7 0 -4.901D+02 9.879D-03 6.9D-01 2.6D-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 42 under succsessful IFLAG= 0 L= 12 LA= 8 ITall = 311 + 0 f(x*) = -4.90107548D+02 -0.4182379590 0.1837447882 -0.0038966917 -0.1467500078 0.1509206992 1.0451077862 0.9241839998 0.2209341491 1.1468911325 -0.6198104372 -1.1460769986 1.6721236944 -0.6120489260 0.9927097991 1.5465828849 0.1178880424 -1.9126379767 2.2713268069 -1.9457527286 -1.3766777249 1.5036218184 -2.6443661052 -2.5496696380 2.0396070586 -2.5147509154 -0.6616386621 1.1069841647 -2.0129102496 -3.8685427812 1.5823102177 -3.6523492099 -2.4897619621 1.6609475443 -2.8311736878 -2.3816378482 3.5526569649 -3.7282071473 -1.6662470903 3.9700244867 -1.9788118531 -3.0456088457 4.3499340634 -2.1010733958 -2.9648218698 5.8058634226 -1.2050168967 -3.5231764231 3.9467812295 -2.9481420881 -2.3349566813 6.0250221317 -1.2155644180 -2.5350340733 6.2571692656 -2.2695727298 -3.9493376384 6.2220842293 -1.9946723070 -3.8892687305 0.4994957221 -2.6026322190 -4.7046117029 1.9376272069 -0.9965612808 -3.9563748284 1.9292465721 C(x)= -7.199290420249597E-11 new step: h -0.418237959 0.1837447882 -3.896691700000000E-03 c -0.1467500078 0.1509206992 1.0451077862 h 0.9241839998 0.2209341491 1.1468911325 c -0.6198104372 -1.1460769986 1.6721236944 h -0.612048926 0.9927097991 1.5465828849 o 0.1178880424 -1.9126379767 2.2713268069 n -1.9457527286 -1.3766777249 1.5036218184 c -2.6443661052 -2.549669638 2.0396070586 h -2.5147509154 -0.6616386621 1.1069841647 c -2.0129102496 -3.8685427812 1.5823102177 h -3.6523492099 -2.4897619621 1.6609475443 c -2.8311736878 -2.3816378482 3.5526569649 o -3.7282071473 -1.6662470903 3.9700244867 n -1.9788118531 -3.0456088457 4.3499340634 c -2.1010733958 -2.9648218698 5.8058634226 h -1.2050168967 -3.5231764231 3.9467812295 h -2.9481420881 -2.3349566813 6.0250221317 h -1.215564418 -2.5350340733 6.2571692656 h -2.2695727298 -3.9493376384 6.2220842293 h -1.994672307 -3.8892687305 0.4994957221 h -2.602632219 -4.7046117029 1.9376272069 h -0.9965612808 -3.9563748284 1.9292465721 12 8 3.333330000000000E-03 311 0 predictor step to LA+1 = 9 energy before predictor -490.107547857 guess point of predictor 1 -0.39534396925 0.14959734115 9.322981224999999E-03 6 -0.12406675585 0.1181175244 1.05833683965 1 0.94756974985 0.168334861825 1.159010599375 6 -0.6179588279 -1.16683049895 1.6924540208 1 -0.5726784445 0.970775349325 1.555187913675 8 0.1163265318 -1.948941982525 2.277929355175 7 -1.94840454645 -1.367500543675 1.5513836138 6 -2.6711730789 -2.5354099785 2.06762004395 1 -2.50409868655 -0.642722246575 1.153940873525 6 -2.0712211872 -3.8577678359 1.578741413275 1 -3.679160407425 -2.447199971575 1.698260908225 6 -2.84334801585 -2.43263113615 3.583682973675 8 -3.793033610475 -1.905546817725 4.026190865025 7 -1.914922389825 -2.951486384275 4.35062429755 6 -2.00102254685 -2.92289815235 5.80625106695 1 -1.118865422525 -3.298633817325 3.921587672125 1 -2.891547066075 -2.457028010975 6.057140848775 1 -1.2092503135 -2.390103304975 6.2580884492 1 -2.00189954735 -3.8896447288 6.192503171975 1 -2.06696923025 -3.863439547875 0.496124541575 1 -2.67320141425 -4.686234027175 1.930424655175 1 -1.0550949606 -3.9710498713 1.915584179075 Node 9 ITall 311 12 9 3.333330000000000E-03 311 0 L= 12 LA= 9 ITall = 311 + 0 energy= -490.098546793 PES full gradient norm 0.144673093620461 projected grad norm 0.144498397593691 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.901D+02 GNORM= 1.499D-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 6.67317101360569 L= 12 LA= 9 ITall = 311 + 1 energy= -489.989065117 PES full gradient norm 0.373143391290989 projected grad norm 0.373134912509148 C(x) = 5.915964045683994E-11 step = 2.50000023081947 L= 12 LA= 9 ITall = 311 + 1 energy= -490.104146759 PES full gradient norm 6.794175668408983E-02 projected grad norm 6.771888493285315E-02 C(x) = 6.040816411407570E-11 step = 0.212877553779067 L= 12 LA= 9 ITall = 311 + 1 energy= -490.071130966 PES full gradient norm 0.26253415669047 projected grad norm 0.262527317936744 C(x) = 3.688912703406731E-11 step = 1.35643889229927 L= 12 LA= 9 ITall = 311 + 1 energy= -490.104838523 PES full gradient norm 6.073649894442860E-02 projected grad norm 6.052276050580588E-02 C(x) = -3.300315530303626E-11 step = 0.276221676993816 L= 12 LA= 9 ITall = 311 + 1 energy= -490.104889098 PES full gradient norm 6.057770741020197E-02 projected grad norm 6.036697127755890E-02 C(x) = 5.896154299121683E-11 step = 0.283097263526907 L= 12 LA= 9 ITall = 311 + 1 energy= -490.096596121 PES full gradient norm 0.171218595344485 projected grad norm 0.17119749362342 C(x) = 1.731240533418311E-11 step = 0.819768077913089 L= 12 LA= 9 ITall = 311 + 1 energy= -490.10505143 PES full gradient norm 6.121351815336216E-02 projected grad norm 6.101924412542658E-02 C(x) = -3.265989583813023E-12 step = 0.312136157790806 L= 12 LA= 9 ITall = 311 + 1 energy= -490.10506494 PES full gradient norm 6.141654311878810E-02 projected grad norm 6.122449594845929E-02 C(x) = -2.432028537569355E-11 step = 0.31549891376895 1 9 -4.901D+02 8.334D-02 3.2D-01 0.0D+00 step = 1.7619004942806 L= 12 LA= 9 ITall = 311 + 9 energy= -490.104140156 PES full gradient norm 0.138238944371465 projected grad norm 0.1382180875529 C(x) = -1.644887351326396E-12 step = 1.7619004942806 L= 12 LA= 9 ITall = 311 + 9 energy= -490.107873425 PES full gradient norm 4.787506933033082E-02 projected grad norm 4.773234718846472E-02 C(x) = -3.714208754196802E-11 step = 0.732692283818115 step = 1.16803573755923 L= 12 LA= 9 ITall = 311 + 11 energy= -490.107249198 PES full gradient norm 8.287459323558237E-02 projected grad norm 8.284223159625123E-02 C(x) = -2.023213011243061E-11 step = 1.16803573755923 L= 12 LA= 9 ITall = 311 + 11 energy= -490.108931604 PES full gradient norm 2.215255826557450E-02 projected grad norm 2.193941732338214E-02 C(x) = -7.760468378754503E-11 step = 0.423789910999608 L= 12 LA= 9 ITall = 311 + 11 energy= -490.108941012 PES full gradient norm 2.273301689607136E-02 projected grad norm 2.252818625882485E-02 C(x) = 5.713185661864427E-12 step = 0.439778734025021 L= 12 LA= 9 ITall = 311 + 11 energy= -490.108942163 PES full gradient norm 2.282387388508905E-02 projected grad norm 2.262025616744472E-02 C(x) = -1.146676007726839E-11 step = 0.442023961238664 L= 12 LA= 9 ITall = 311 + 11 energy= -490.108593568 PES full gradient norm 5.082561656165600E-02 projected grad norm 5.075769105162743E-02 C(x) = -3.354408709078851E-11 step = 0.805029849398947 L= 12 LA= 9 ITall = 311 + 11 energy= -490.108951655 PES full gradient norm 2.389554074647264E-02 projected grad norm 2.370495797896724E-02 C(x) = -1.059354948868777E-11 step = 0.465411787967416 step = 1.93754957287714 L= 12 LA= 9 ITall = 311 + 17 energy= -490.107866868 PES full gradient norm 8.209269417978042E-02 projected grad norm 8.204887643467303E-02 C(x) = -2.956143772966328E-11 step = 1.93754957287714 L= 12 LA= 9 ITall = 311 + 17 energy= -490.109231247 PES full gradient norm 1.493795181737768E-02 projected grad norm 1.464450994909704E-02 C(x) = -2.257677428525468E-11 step = 0.367847759487062 L= 12 LA= 9 ITall = 311 + 17 energy= -490.109245725 PES full gradient norm 1.492445823034478E-02 projected grad norm 1.463193529602406E-02 C(x) = 8.014133790184425E-14 step = 0.40140082349526 L= 12 LA= 9 ITall = 311 + 17 energy= -490.109062922 PES full gradient norm 4.221099723119276E-02 projected grad norm 4.211748065996631E-02 C(x) = -5.733490017392068E-12 step = 1.1694751981862 L= 12 LA= 9 ITall = 311 + 17 energy= -490.109284946 PES full gradient norm 1.659262532262887E-02 projected grad norm 1.633421563213273E-02 C(x) = 9.792536275138666E-12 step = 0.53509058285816 L= 12 LA= 9 ITall = 311 + 17 energy= -490.109287117 PES full gradient norm 1.687625407826565E-02 projected grad norm 1.662264044973340E-02 C(x) = -2.563649601850307E-11 step = 0.547701527177739 L= 12 LA= 9 ITall = 311 + 17 energy= -490.109256641 PES full gradient norm 2.783586590286209E-02 projected grad norm 2.768844724491922E-02 C(x) = -4.014614023704378E-11 step = 0.85858836268197 L= 12 LA= 9 ITall = 311 + 17 energy= -490.109293336 PES full gradient norm 1.825326372000944E-02 projected grad norm 1.802052761959529E-02 C(x) = -4.799158958418686E-11 step = 0.600512943047459 step = 1.02222304954353 L= 12 LA= 9 ITall = 311 + 25 energy= -490.109485642 PES full gradient norm 2.127817740468695E-02 projected grad norm 2.113885488629604E-02 C(x) = -1.160457342469935E-10 step = 1.02222304954353 L= 12 LA= 9 ITall = 311 + 25 energy= -490.109519492 PES full gradient norm 1.393772948337820E-02 projected grad norm 1.370227831584023E-02 C(x) = -4.260039921462257E-11 step = 0.742551084869962 step = 1.32667898531756 L= 12 LA= 9 ITall = 311 + 27 energy= -490.109557767 PES full gradient norm 2.342912398703797E-02 projected grad norm 2.331067828640414E-02 C(x) = -1.161604372532012E-11 step = 1.32667898531756 L= 12 LA= 9 ITall = 311 + 27 energy= -490.109646046 PES full gradient norm 9.191408920636432E-03 projected grad norm 8.860861013907940E-03 C(x) = -3.231269116480643E-11 step = 0.719289358618459 step = 1.71269866616509 L= 12 LA= 9 ITall = 311 + 29 energy= -490.109661313 PES full gradient norm 1.981138797465405E-02 projected grad norm 1.968437260406571E-02 C(x) = -6.780410601199809E-11 step = 1.71269866616509 L= 12 LA= 9 ITall = 311 + 29 energy= -490.109712169 PES full gradient norm 9.097130903594276E-03 projected grad norm 8.794152339345360E-03 C(x) = 3.585213130199863E-11 step = 0.920066718289244 step = 0.941350418573311 L= 12 LA= 9 ITall = 311 + 31 energy= -490.109801456 PES full gradient norm 5.865563993648266E-03 projected grad norm 5.388354540302203E-03 C(x) = 7.506808260602875E-11 step = 0.941350418573311 L= 12 LA= 9 ITall = 311 + 31 energy= -490.109811983 PES full gradient norm 9.747019792205051E-03 projected grad norm 9.468980071228927E-03 C(x) = -1.077871710140313E-11 step = 1.39645205522584 step = 1.18992882979134 L= 12 LA= 9 ITall = 311 + 33 energy= -490.109888443 PES full gradient norm 1.044544588765137E-02 projected grad norm 1.020078173424794E-02 C(x) = 7.078592012131797E-12 step = 1.18992882979134 L= 12 LA= 9 ITall = 311 + 33 energy= -490.109892769 PES full gradient norm 7.585504700198135E-03 projected grad norm 7.241476166347392E-03 C(x) = -5.129374555038878E-11 step = 0.967527700343319 step = 1.66695132362218 L= 12 LA= 9 ITall = 311 + 35 energy= -490.109922485 PES full gradient norm 1.429199728437338E-02 projected grad norm 1.409690968817799E-02 C(x) = -5.158835942524302E-11 step = 1.66695132362218 L= 12 LA= 9 ITall = 311 + 35 energy= -490.109942581 PES full gradient norm 7.220911554139823E-03 projected grad norm 6.838903381082782E-03 C(x) = -4.542325458096411E-11 step = 1.01649422491197 step = 1.13310205459399 L= 12 LA= 9 ITall = 311 + 37 energy= -490.109998504 PES full gradient norm 6.255889907624654E-03 projected grad norm 5.800398115124583E-03 C(x) = -3.733558563224007E-11 step = 1.13310205459399 L= 12 LA= 9 ITall = 311 + 37 energy= -490.109999481 PES full gradient norm 7.567987362073749E-03 projected grad norm 7.194770612824667E-03 C(x) = -3.832400645746234E-11 step = 1.30368711795496 step = 1.17696095800568 L= 12 LA= 9 ITall = 311 + 39 energy= -490.110055883 PES full gradient norm 6.892654700525263E-03 projected grad norm 6.458137318682047E-03 C(x) = -5.525319549224035E-11 step = 1.17696095800568 L= 12 LA= 9 ITall = 311 + 39 energy= -490.110055888 PES full gradient norm 6.804029868784455E-03 projected grad norm 6.363647172673709E-03 C(x) = -7.936150404918609E-11 step = 1.16665492571234 step = 1.50299557762015 L= 12 LA= 9 ITall = 311 + 41 energy= -490.110088324 PES full gradient norm 1.013853222098061E-02 projected grad norm 9.854824846369721E-03 C(x) = -9.266753017060994E-11 step = 1.50299557762015 L= 12 LA= 9 ITall = 311 + 41 energy= -490.110095508 PES full gradient norm 6.257824053391003E-03 projected grad norm 5.783188064885534E-03 C(x) = -5.709175905470321E-11 step = 1.05356300264507 finish = true 13 0 -4.901D+02 6.959D-03 1.1D+00 8.3D-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 42 under succsessful IFLAG= 0 L= 12 LA= 9 ITall = 354 + 0 f(x*) = -4.90110096D+02 -0.3918909412 0.1478281028 0.0193779324 -0.1175227947 0.1194462694 1.0677790226 0.9551508595 0.1718193431 1.1621842234 -0.6152902216 -1.1652643606 1.7055040181 -0.5638833457 0.9762478390 1.5609186080 0.1128716196 -1.9528549995 2.2904925018 -1.9476768097 -1.3598137117 1.5606730739 -2.6709302732 -2.5348759760 2.0674310874 -2.4983690121 -0.6410057461 1.1447092243 -2.0652510215 -3.8599986033 1.5854659409 -3.6741466353 -2.4460955182 1.6815947220 -2.8527916872 -2.4208684054 3.5872676829 -3.8315445664 -1.8388128222 4.0377806533 -1.9000869304 -2.9751405643 4.3576918846 -1.9905787601 -2.9316379861 5.8165905343 -1.0403698372 -3.2571391371 3.9402640881 -2.9029820278 -2.4176073684 6.0715152241 -1.1477997433 -2.3988411991 6.2384590410 -2.0154248753 -3.9306359890 6.2344758990 -2.0754517096 -3.8780911165 0.5023839455 -2.6539742849 -4.6915464250 1.9532900977 -1.0440200547 -3.9672670857 1.9090283624 C(x)= -5.709175334552787E-11 new step: h -0.3918909412 0.1478281028 1.937793240000000E-02 c -0.1175227947 0.1194462694 1.0677790226 h 0.9551508595 0.1718193431 1.1621842234 c -0.6152902216 -1.1652643606 1.7055040181 h -0.5638833457 0.976247839 1.560918608 o 0.1128716196 -1.9528549995 2.2904925018 n -1.9476768097 -1.3598137117 1.5606730739 c -2.6709302732 -2.534875976 2.0674310874 h -2.4983690121 -0.6410057461 1.1447092243 c -2.0652510215 -3.8599986033 1.5854659409 h -3.6741466353 -2.4460955182 1.681594722 c -2.8527916872 -2.4208684054 3.5872676829 o -3.8315445664 -1.8388128222 4.0377806533 n -1.9000869304 -2.9751405643 4.3576918846 c -1.9905787601 -2.9316379861 5.8165905343 h -1.0403698372 -3.2571391371 3.9402640881 h -2.9029820278 -2.4176073684 6.0715152241 h -1.1477997433 -2.3988411991 6.238459041 h -2.0154248753 -3.930635989 6.234475899 h -2.0754517096 -3.8780911165 0.5023839455 h -2.6539742849 -4.691546425 1.9532900977 h -1.0440200547 -3.9672670857 1.9090283624 12 9 3.333330000000000E-03 354 0 predictor step to LA+1 = 10 energy before predictor -490.110095508 guess point of predictor 1 -0.3701479608 0.114270401866667 2.924595493333333E-02 6 -9.702086313333334E-02 8.620017960000000E-02 1.07786068173333 1 0.976009573 0.118058562066667 1.1732458156 6 -0.61432814773333 -1.18653990706667 1.7214843454 1 -0.5274445638 0.952489226 1.56761340533333 8 0.1124617464 -1.98785466633333 2.29290733453333 7 -1.95057120646667 -1.3531988078 1.6053383826 6 -2.69781818213333 -2.52079431733333 2.09550705826667 1 -2.48962667473333 -0.6226614974 1.19474314953333 6 -2.12555201433333 -3.84848006886667 1.57965562726667 1 -3.7026290902 -2.4039016788 1.72446348133333 6 -2.8618181248 -2.4757826036 3.6170987886 8 -3.88353404426667 -2.1003572148 4.09008376886667 7 -1.84114262026667 -2.8731333762 4.3560262564 6 -1.8940091734 -2.88680099073333 5.81353168953333 1 -0.98038355813333 -3.0464280914 3.90884505873333 1 -2.84257535186667 -2.55281891226667 6.09884248273333 1 -1.1619691622 -2.2509977994 6.24592136066667 1 -1.7432432502 -3.857279326 6.19090393266667 1 -2.14492113973333 -3.84737807766667 0.496926297 1 -2.73095252326667 -4.67139795 1.9384657318 1 -1.1062453698 -3.98320305713333 1.8975512416 Node 10 ITall 354 12 10 3.333330000000000E-03 354 0 L= 12 LA= 10 ITall = 354 + 0 energy= -490.106942297 PES full gradient norm 0.100540475210884 projected grad norm 0.100056976555881 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.901D+02 GNORM= 1.036D-01 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 9.64841300341118 L= 12 LA= 10 ITall = 354 + 1 energy= -490.046744329 PES full gradient norm 0.301760562020084 projected grad norm 0.301722388651848 C(x) = -1.502689097286625E-11 step = 2.50000023081947 L= 12 LA= 10 ITall = 354 + 1 energy= -490.109606082 PES full gradient norm 5.266157466918456E-02 projected grad norm 5.212159423981195E-02 C(x) = -4.560593632477400E-11 step = 0.198040281637139 L= 12 LA= 10 ITall = 354 + 1 energy= -490.093836249 PES full gradient norm 0.19846423462416 projected grad norm 0.198458819455016 C(x) = 1.710637192878575E-12 step = 1.3490202562283 L= 12 LA= 10 ITall = 354 + 1 energy= -490.11012509 PES full gradient norm 4.358085099078674E-02 projected grad norm 4.306702199144936E-02 C(x) = 2.696629046092507E-12 step = 0.277903673473299 L= 12 LA= 10 ITall = 354 + 1 energy= -490.110163724 PES full gradient norm 4.316829741599287E-02 projected grad norm 4.266349819480430E-02 C(x) = -5.938134295532197E-11 step = 0.286650330375652 L= 12 LA= 10 ITall = 354 + 1 energy= -490.106608596 PES full gradient norm 0.119777720312793 projected grad norm 0.119758952421326 C(x) = -4.438967002675688E-12 step = 0.817835293301976 L= 12 LA= 10 ITall = 354 + 1 energy= -490.110294054 PES full gradient norm 4.285229366248827E-02 projected grad norm 4.240359357531841E-02 C(x) = -2.744050945941313E-11 step = 0.325899942461664 L= 12 LA= 10 ITall = 354 + 1 energy= -490.110304425 PES full gradient norm 4.297094206033229E-02 projected grad norm 4.252991105221348E-02 C(x) = 3.831852401299431E-11 step = 0.330343975054171 L= 12 LA= 10 ITall = 354 + 1 energy= -490.109589412 PES full gradient norm 7.608706076569370E-02 projected grad norm 7.598575156095469E-02 C(x) = 1.463113416771793E-12 step = 0.574089634178074 L= 12 LA= 10 ITall = 354 + 1 energy= -490.110342469 PES full gradient norm 4.397011270045400E-02 projected grad norm 4.356890726100866E-02 C(x) = 2.782169762990559E-11 step = 0.352070146510995 1 11 -4.901D+02 5.780D-02 3.5D-01 0.0D+00 step = 1.86370468387331 L= 12 LA= 10 ITall = 354 + 11 energy= -490.108434868 PES full gradient norm 0.123270929634968 projected grad norm 0.123207868162493 C(x) = 2.225126338609509E-11 step = 1.86370468387331 L= 12 LA= 10 ITall = 354 + 11 energy= -490.111506403 PES full gradient norm 2.915709298592365E-02 projected grad norm 2.868799591697399E-02 C(x) = 7.420998444386800E-11 step = 0.50464358491024 L= 12 LA= 10 ITall = 354 + 11 energy= -490.111540895 PES full gradient norm 2.986347321865608E-02 projected grad norm 2.941348478863836E-02 C(x) = 6.794656836142405E-11 step = 0.539419666496218 L= 12 LA= 10 ITall = 354 + 11 energy= -490.111068182 PES full gradient norm 6.916725960814496E-02 projected grad norm 6.902461494078897E-02 C(x) = 1.019800710349260E-10 step = 1.20156217518476 L= 12 LA= 10 ITall = 354 + 11 energy= -490.111603741 PES full gradient norm 3.283057436513920E-02 projected grad norm 3.243985705352992E-02 C(x) = 4.917147033512217E-11 step = 0.631598145356085 L= 12 LA= 10 ITall = 354 + 11 energy= -490.111607831 PES full gradient norm 3.321325420177577E-02 projected grad norm 3.282885647667826E-02 C(x) = 5.726566261660994E-12 step = 0.64102984714112 L= 12 LA= 10 ITall = 354 + 11 energy= -490.111530681 PES full gradient norm 4.895704481260121E-02 projected grad norm 4.872911708672052E-02 C(x) = 6.929321295901479E-11 step = 0.92129601116294 L= 12 LA= 10 ITall = 354 + 11 energy= -490.11162118 PES full gradient norm 3.516858853056604E-02 projected grad norm 3.481343436859372E-02 C(x) = 9.856892346337808E-11 step = 0.685134278260319 step = 1.04772765626265 L= 12 LA= 10 ITall = 354 + 19 energy= -490.1117422 PES full gradient norm 4.856015812726814E-02 projected grad norm 4.853091446280585E-02 C(x) = 5.750186794545222E-11 step = 1.04772765626265 L= 12 LA= 10 ITall = 354 + 19 energy= -490.112237163 PES full gradient norm 1.949962552977141E-02 projected grad norm 1.925585531742665E-02 C(x) = 1.298540618430285E-10 step = 0.569919585582566 step = 1.95469042893996 L= 12 LA= 10 ITall = 354 + 21 energy= -490.111355635 PES full gradient norm 6.473462857313042E-02 projected grad norm 6.465609263588729E-02 C(x) = 1.236671666763819E-10 step = 1.95469042893996 L= 12 LA= 10 ITall = 354 + 21 energy= -490.112392689 PES full gradient norm 9.842202735059008E-03 projected grad norm 9.352024531177406E-03 C(x) = 1.415618812087129E-10 step = 0.311903739825456 L= 12 LA= 10 ITall = 354 + 21 energy= -490.112402057 PES full gradient norm 9.241850826850055E-03 projected grad norm 8.718029313458596E-03 C(x) = 1.292458525999681E-10 step = 0.342601341186838 L= 12 LA= 10 ITall = 354 + 21 energy= -490.112260902 PES full gradient norm 3.033151565353160E-02 projected grad norm 3.017312355118794E-02 C(x) = 1.030142030705727E-10 step = 1.1486458850634 L= 12 LA= 10 ITall = 354 + 21 energy= -490.1124308 PES full gradient norm 8.443448580126606E-03 projected grad norm 7.866454016015611E-03 C(x) = 1.153728212819520E-10 step = 0.4795543354737 L= 12 LA= 10 ITall = 354 + 21 energy= -490.112432423 PES full gradient norm 8.552033543643291E-03 projected grad norm 7.982838174518976E-03 C(x) = 1.599996791822175E-10 step = 0.492603821394196 L= 12 LA= 10 ITall = 354 + 21 energy= -490.112409016 PES full gradient norm 1.753936359864725E-02 projected grad norm 1.726741973646786E-02 C(x) = 1.299036969844031E-10 step = 0.820624853228798 L= 12 LA= 10 ITall = 354 + 21 energy= -490.112437149 PES full gradient norm 9.340806898541368E-03 projected grad norm 8.822381147760825E-03 C(x) = 1.261843219431576E-10 step = 0.54804693188858 step = 2.56274824646194 L= 12 LA= 10 ITall = 354 + 29 energy= -490.112159104 PES full gradient norm 3.491620809616075E-02 projected grad norm 3.488556241160359E-02 C(x) = 1.175689852276392E-10 step = 2.50000023081947 L= 12 LA= 10 ITall = 354 + 29 energy= -490.112474575 PES full gradient norm 6.319022026687438E-03 projected grad norm 5.650114285568167E-03 C(x) = 1.452663539317552E-10 step = 0.348054683536184 L= 12 LA= 10 ITall = 354 + 29 energy= -490.112432272 PES full gradient norm 1.825894255040744E-02 projected grad norm 1.813545394114769E-02 C(x) = 1.722267265732774E-10 step = 1.42402745717783 L= 12 LA= 10 ITall = 354 + 29 energy= -490.112484449 PES full gradient norm 6.701799816813017E-03 projected grad norm 6.134494422715658E-03 C(x) = 1.267694370429753E-10 step = 0.541621286103238 L= 12 LA= 10 ITall = 354 + 29 energy= -490.112484967 PES full gradient norm 6.816505434975242E-03 projected grad norm 6.264744558313314E-03 C(x) = 1.672940835612414E-10 step = 0.559390741808935 L= 12 LA= 10 ITall = 354 + 29 energy= -490.112477581 PES full gradient norm 1.179797584515497E-02 projected grad norm 1.155138930923286E-02 C(x) = 1.936621546314759E-10 step = 0.991709099493383 L= 12 LA= 10 ITall = 354 + 29 energy= -490.11248639 PES full gradient norm 7.383928003899686E-03 projected grad norm 6.896358100941707E-03 C(x) = 1.511656092591544E-10 step = 0.630772965647814 step = 1.00085888191511 L= 12 LA= 10 ITall = 354 + 36 energy= -490.112525408 PES full gradient norm 7.250903923958585E-03 projected grad norm 6.782514102683011E-03 C(x) = 1.434710346267512E-10 step = 1.00085888191511 L= 12 LA= 10 ITall = 354 + 36 energy= -490.112526219 PES full gradient norm 6.196913289163725E-03 projected grad norm 5.637635253528799E-03 C(x) = 2.182494184969951E-10 step = 0.875513351574536 finish = true 6 0 -4.901D+02 6.696D-03 8.8D-01 5.4D-01 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 37 under succsessful IFLAG= 0 L= 12 LA= 10 ITall = 392 + 0 f(x*) = -4.90112526D+02 -0.3705071322 0.1154561544 0.0301877917 -0.0951704844 0.0877581970 1.0784511089 0.9782413804 0.1202091053 1.1720682562 -0.6113625982 -1.1848972335 1.7239587572 -0.5258588206 0.9543104068 1.5684804105 0.1161502108 -1.9862471446 2.2965880074 -1.9482479798 -1.3519440790 1.6064751319 -2.6944455401 -2.5198600094 2.0976100546 -2.4885917051 -0.6219129484 1.1957111380 -2.1207789288 -3.8481638052 1.5845344767 -3.7005392350 -2.4031621774 1.7293858283 -2.8661338564 -2.4679874579 3.6211119124 -3.9173481626 -2.0725500651 4.1001390549 -1.8181460623 -2.8791939552 4.3575365404 -1.8861248427 -2.8858091094 5.8193096697 -0.9467571718 -3.0530253577 3.9042113945 -2.8630798751 -2.5319053650 6.1061848305 -1.1331255644 -2.2366712767 6.2484757443 -1.7432277597 -3.8873361666 6.2041899204 -2.1426507444 -3.8496983373 0.5013478155 -2.7253871495 -4.6707154745 1.9461032179 -1.1003523589 -3.9826190067 1.9009173700 C(x)= 2.182493966720554E-10 new step: h -0.3705071322 0.1154561544 3.018779170000000E-02 c -9.517048440000000E-02 8.775819700000000E-02 1.0784511089 h 0.9782413804 0.1202091053 1.1720682562 c -0.6113625982 -1.1848972335 1.7239587572 h -0.5258588206 0.9543104068 1.5684804105 o 0.1161502108 -1.9862471446 2.2965880074 n -1.9482479798 -1.351944079 1.6064751319 c -2.6944455401 -2.5198600094 2.0976100546 h -2.4885917051 -0.6219129484 1.195711138 c -2.1207789288 -3.8481638052 1.5845344767 h -3.700539235 -2.4031621774 1.7293858283 c -2.8661338564 -2.4679874579 3.6211119124 o -3.9173481626 -2.0725500651 4.1001390549 n -1.8181460623 -2.8791939552 4.3575365404 c -1.8861248427 -2.8858091094 5.8193096697 h -0.9467571718 -3.0530253577 3.9042113945 h -2.8630798751 -2.531905365 6.1061848305 h -1.1331255644 -2.2366712767 6.2484757443 h -1.7432277597 -3.8873361666 6.2041899204 h -2.1426507444 -3.8496983373 0.5013478155 h -2.7253871495 -4.6707154745 1.9461032179 h -1.1003523589 -3.9826190067 1.90091737 12 10 3.333330000000000E-03 392 0 predictor step to LA+1 = 11 energy before predictor -490.112526219 guess point of predictor 1 -0.3485845661 8.130557720000001E-02 3.958489585000000E-02 6 -7.559374220000001E-02 5.373309850000000E-02 1.08823755445 1 0.9979841902 6.537305265000000E-02 1.1837186281 6 -0.6118832991 -1.20699411675 1.7387018786 1 -0.4902129103 0.9296412034 1.57474170525 8 0.1138961054 -2.0220505723 2.2971625037 7 -1.9523039899 -1.3459565395 1.65057206595 6 -2.72301977005 -2.5062455047 2.1246345273 1 -2.48036685255 -0.6039429742 1.245261069 6 -2.1834664644 -3.8368034026 1.57628473835 1 -3.7300666175 -2.3613380887 1.76979341415 6 -2.8730024282 -2.52679922895 3.6489364562 8 -3.9524305813 -2.34799803255 4.14741452745 7 -1.77070003115 -2.7741564776 4.3551157702 6 -1.79349742135 -2.8414680547 5.81336183485 1 -0.9035840859 -2.83901567885 3.87510919725 1 -2.79242093755 -2.6775736825 6.12984091525 1 -1.1617167822 -2.09599113835 6.25466087215 1 -1.47105387985 -3.7989510833 6.1539749602 1 -2.2132553722 -3.81782516865 0.49367940775 1 -2.80514807475 -4.65090823725 1.92746010895 1 -1.16552417945 -3.99884700335 1.887757185 Node 11 ITall 392 12 11 3.333330000000000E-03 392 0 L= 12 LA= 11 ITall = 392 + 0 energy= -490.112978957 PES full gradient norm 5.366513710376800E-02 projected grad norm 5.298605009722214E-02 C(x) = 0.0 ************************************************* N= 67 INITIAL VALUES: F= -4.901D+02 GNORM= 5.465D-02 ************************************************* I NFN FUNC GNORM STEPLEN BETA ---------------------------------------------------- step = 18.298331731721 L= 12 LA= 11 ITall = 392 + 1 energy= -490.092258232 PES full gradient norm 0.208080563828453 projected grad norm 0.207894164091344 C(x) = 1.707797249970999E-11 step = 2.50000023081947 L= 12 LA= 11 ITall = 392 + 1 energy= -490.113673272 PES full gradient norm 3.137353389311230E-02 projected grad norm 3.065421141315410E-02 C(x) = -4.998644795068015E-12 step = 0.174400212234393 L= 12 LA= 11 ITall = 392 + 1 energy= -490.108963775 PES full gradient norm 0.120126108367149 projected grad norm 0.120092037745904 C(x) = -6.293448200729232E-11 step = 1.33720022152693 L= 12 LA= 11 ITall = 392 + 1 energy= -490.113872405 PES full gradient norm 2.406613836229049E-02 projected grad norm 2.336586607631648E-02 C(x) = 1.894786005545812E-11 step = 0.266266737880657 L= 12 LA= 11 ITall = 392 + 1 energy= -490.113887676 PES full gradient norm 2.359974597130287E-02 projected grad norm 2.291012619494643E-02 C(x) = 6.339033065686428E-11 step = 0.276477538717826 L= 12 LA= 11 ITall = 392 + 1 energy= -490.112931891 PES full gradient norm 6.596385503002893E-02 projected grad norm 6.595613739823827E-02 C(x) = 4.634190891406953E-11 step = 0.806838880122378 L= 12 LA= 11 ITall = 392 + 1 energy= -490.113941991 PES full gradient norm 2.258727379054292E-02 projected grad norm 2.198242898642230E-02 C(x) = 3.265431853613650E-11 step = 0.325216059359507 L= 12 LA= 11 ITall = 392 + 1 energy= -490.113946136 PES full gradient norm 2.260303633604530E-02 projected grad norm 2.201076527835865E-02 C(x) = 2.315491356392010E-11 step = 0.330619769541962 L= 12 LA= 11 ITall = 392 + 1 energy= -490.113769901 PES full gradient norm 3.983997730918988E-02 projected grad norm 3.972929667286251E-02 C(x) = 3.241969064352816E-11 step = 0.56872932483217 L= 12 LA= 11 ITall = 392 + 1 energy= -490.113961192 PES full gradient norm 2.304822512845647E-02 projected grad norm 2.252436965692120E-02 C(x) = 2.135836310330347E-11 step = 0.357363642721392 1 11 -4.901D+02 2.890D-02 3.6D-01 0.0D+00 step = 1.99006661676797 L= 12 LA= 11 ITall = 392 + 11 energy= -490.113549631 PES full gradient norm 5.911712240603510E-02 projected grad norm 5.904949333825306E-02 C(x) = 2.061123117341225E-11 step = 1.99006661676797 L= 12 LA= 11 ITall = 392 + 11 energy= -490.11431701 PES full gradient norm 1.649438983590175E-02 projected grad norm 1.596087632681648E-02 C(x) = 2.507187716444502E-11 step = 0.608827467437199 L= 12 LA= 11 ITall = 392 + 11 energy= -490.114324634 PES full gradient norm 1.696907217679921E-02 projected grad norm 1.646098881701513E-02 C(x) = 2.722798442738933E-11 step = 0.644479777307006 L= 12 LA= 11 ITall = 392 + 11 energy= -490.114195487 PES full gradient norm 3.531588813452569E-02 projected grad norm 3.514960098265436E-02 C(x) = 3.955242647209764E-11 step = 1.31727319703749 L= 12 LA= 11 ITall = 392 + 11 energy= -490.114336179 PES full gradient norm 1.828908235891954E-02 projected grad norm 1.783827257940484E-02 C(x) = 5.657431417598318E-11 step = 0.721997337192049 L= 12 LA= 11 ITall = 392 + 11 energy= -490.114337011 PES full gradient norm 1.845230164492286E-02 projected grad norm 1.800762647567116E-02 C(x) = 2.685766978824736E-11 step = 0.730347845469424 L= 12 LA= 11 ITall = 392 + 11 energy= -490.114315513 PES full gradient norm 2.595278977543483E-02 projected grad norm 2.568551027288500E-02 C(x) = 5.034981115983059E-11 step = 1.02381052125346 L= 12 LA= 11 ITall = 392 + 11 energy= -490.114339957 PES full gradient norm 1.931475872401089E-02 projected grad norm 1.889995865260328E-02 C(x) = 1.001292133042298E-10 step = 0.77175997284278 step = 1.06343747492049 L= 12 LA= 11 ITall = 392 + 19 energy= -490.114369749 PES full gradient norm 2.693784408119543E-02 projected grad norm 2.692833031543785E-02 C(x) = 1.061516461076063E-10 step = 1.06343747492049 L= 12 LA= 11 ITall = 392 + 19 energy= -490.114524841 PES full gradient norm 9.881442681714750E-03 projected grad norm 9.637156876544798E-03 C(x) = 8.027093739866858E-11 step = 0.564558871536759 step = 2.26156073595773 L= 12 LA= 11 ITall = 392 + 21 energy= -490.114223578 PES full gradient norm 3.637804539333205E-02 projected grad norm 3.628704526379691E-02 C(x) = 1.795337993939009E-12 step = 2.26156073595773 L= 12 LA= 11 ITall = 392 + 21 energy= -490.114565254 PES full gradient norm 5.523862343670414E-03 projected grad norm 5.055863212887706E-03 C(x) = 4.311042170625614E-11 step = 0.316785766244406 L= 12 LA= 11 ITall = 392 + 21 energy= -490.114522293 PES full gradient norm 1.719863747339600E-02 projected grad norm 1.703337908059773E-02 C(x) = 2.388568329399470E-11 step = 1.28917325110107 L= 12 LA= 11 ITall = 392 + 21 energy= -490.114576563 PES full gradient norm 5.038673387149042E-03 projected grad norm 4.507728422323617E-03 C(x) = 9.469180417532273E-12 step = 0.502103745342865 L= 12 LA= 11 ITall = 392 + 21 energy= -490.114577133 PES full gradient norm 5.116884880623659E-03 projected grad norm 4.593796488968424E-03 C(x) = 7.698085331214960E-11 step = 0.518773639310706 L= 12 LA= 11 ITall = 392 + 21 energy= -490.114569625 PES full gradient norm 1.016328914333790E-02 projected grad norm 9.896578467474200E-03 C(x) = 9.711207634213997E-11 step = 0.903973445205888 L= 12 LA= 11 ITall = 392 + 21 energy= -490.114578646 PES full gradient norm 5.592813205980777E-03 projected grad norm 5.114367276996884E-03 C(x) = 1.220792374050724E-10 step = 0.583819579711571 finish = true 4 0 -4.901D+02 6.091D-03 5.8D-01 9.8D-02 SUCCESSFUL CONVERGENCE (NO ERRORS). IFLAG = 0 ICALL= 27 under succsessful IFLAG= 0 L= 12 LA= 11 ITall = 420 + 0 f(x*) = -4.90114579D+02 -0.3489640980 0.0820768234 0.0399181143 -0.0748651874 0.0546916556 1.0883987841 0.9988908712 0.0669474090 1.1828127653 -0.6103043013 -1.2060741359 1.7399999920 -0.4896405848 0.9307305682 1.5749764929 0.1156504166 -2.0212884355 2.2984465139 -1.9508961628 -1.3448720768 1.6511504070 -2.7205658353 -2.5055959048 2.1249485962 -2.4797154520 -0.6035000066 1.2454570173 -2.1806387347 -3.8368225986 1.5788456995 -3.7284168167 -2.3612444988 1.7720000956 -2.8741180728 -2.5235085784 3.6504918167 -3.9707766355 -2.3359027928 4.1545069517 -1.7593662365 -2.7764434582 4.3551565801 -1.7899980180 -2.8407649382 5.8143792634 -0.8874754575 -2.8409556862 3.8729551119 -2.8045529122 -2.6691163762 6.1341980034 -1.1484288297 -2.0881243350 6.2558960107 -1.4693646534 -3.8143044100 6.1608985173 -2.2116082404 -3.8188649985 0.4962456004 -2.8020038925 -4.6509814804 1.9312321544 -1.1624398209 -3.9983719432 1.8900369920 C(x)= 1.220792251971498E-10 new step: h -0.348964098 8.207682340000000E-02 3.991811430000000E-02 c -7.486518740000001E-02 5.469165560000000E-02 1.0883987841 h 0.9988908712 6.694740900000000E-02 1.1828127653 c -0.6103043013 -1.2060741359 1.739999992 h -0.4896405848 0.9307305682 1.5749764929 o 0.1156504166 -2.0212884355 2.2984465139 n -1.9508961628 -1.3448720768 1.651150407 c -2.7205658353 -2.5055959048 2.1249485962 h -2.479715452 -0.6035000066 1.2454570173 c -2.1806387347 -3.8368225986 1.5788456995 h -3.7284168167 -2.3612444988 1.7720000956 c -2.8741180728 -2.5235085784 3.6504918167 o -3.9707766355 -2.3359027928 4.1545069517 n -1.7593662365 -2.7764434582 4.3551565801 c -1.789998018 -2.8407649382 5.8143792634 h -0.8874754575 -2.8409556862 3.8729551119 h -2.8045529122 -2.6691163762 6.1341980034 h -1.1484288297 -2.088124335 6.2558960107 h -1.4693646534 -3.81430441 6.1608985173 h -2.2116082404 -3.8188649985 0.4962456004 h -2.8020038925 -4.6509814804 1.9312321544 h -1.1624398209 -3.9983719432 1.890036992 12 11 3.333330000000000E-03 420 0 predictor step to LA+1 = 12 energy before predictor -490.114578646 L= 12 LA= 12 ITall = 420 + 0 energy= -490.115509093 PES full gradient norm 6.125959291408979E-05 projected grad norm 6.124632956557294E-05 at IteGS= 0 ok - proj norm less then tolerance 3.333330000000000E-03 successful convergence (no ERROR) new step: h -0.326662 4.715500000000000E-02 4.898200000000000E-02 c -5.601700000000000E-02 1.970800000000000E-02 1.098024 h 1.017727 1.053700000000000E-02 1.195369 c -0.612404 -1.229091 1.753445 h -0.454567 0.904972 1.581003 o 0.111642 -2.057854 2.297737 n -1.95636 -1.339969 1.694669 c -2.751594 -2.492631 2.151659 h -2.472142 -0.585973 1.294811 c -2.246154 -3.825443 1.568035 h -3.759594 -2.319514 1.810201 c -2.879871 -2.585611 3.676761 o -3.987513 -2.623446 4.19469 n -1.723254 -2.669119 4.352695 c -1.70087 -2.797127 5.807414 h -0.860411 -2.625006 3.846007 h -2.721762 -2.823242 6.153497 h -1.190308 -1.955311 6.260846 h -1.19888 -3.710566 6.10376 h -2.28386 -3.785952 0.486011 h -2.884909 -4.631101 1.908817 h -1.230696 -4.015075 1.874597 at the end of frame of CGFAM L= 12 LA= 12 ITall = 420 + 0 12 12 3.333330000000000E-03 420 0 predictor step to LA+1 = 13 energy before predictor -490.115509093 --- Sum of Gradient Calculations -- >> 420