Search singular VRI-chain for HCN, 3 atoms coor(1)=CH, coor(2)=CN, coor(3)=angle eps in rgf-part for NT convergence 0.0001 Ansatz in the GamessUS pp: ! HCN isomerization $CONTRL SCFTYP=RHF NZVAR=3 exetyp=binv runtyp=optimize coord=zmt maxi $SYSTEM TIMLIM=5 MEMORY=400000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $ZMAT IZMAT(1)=1,1,2 1,2,3 2,1,2,3 $END $statpt hess=calc nstep=1 dxmax=0.00001 nprt=-2 npun=3 maxcyc=100 $EN $force method=analytic PRTIFC=.true. $END $DATA HYDROGEN CYANIDE 6-31G** ( * by NDFUNC=2 ) CS H C 1 hc N 2 nc 1 w Nodes Length = 50 xstart is 1.3731208700 1.4614251100 47.6628534000 xend is 1.5293287182 1.5404834661 41.0229944072 start-vri-approx 1.3731208700 1.4614251100 47.6628534000 start dir -0.0264043000 0.2925649000 0.0471219000 hc 1.37312087 nc 1.46142511 w 47.6628534 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37312087000000 1.46142511000000 47.66285340000000 3 1.37312087000000 1.46142511000000 47.66285340000000 4 1.37312087000000 1.46142511000000 47.66285340000000 5 1.37312087000000 1.46142511000000 47.66285340000000 6 1.37312087000000 1.46142511000000 47.66285340000000 7 1.37312087000000 1.46142511000000 47.66285340000000 8 1.37312087000000 1.46142511000000 47.66285340000000 9 1.37312087000000 1.46142511000000 47.66285340000000 10 1.37312087000000 1.46142511000000 47.66285340000000 11 1.37312087000000 1.46142511000000 47.66285340000000 12 1.37312087000000 1.46142511000000 47.66285340000000 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37312087 nc 1.46142511 w 47.6628534 kette( 1) in angstroem,degree HCNvri2 hc 1.37312087 nc 1.46142511 w 47.6628534 Energy -92.7100792 at iter 0kete( 1) iterNT= 0 ginv is from the B-mat 2.00000011480000 0.67349189050000 -0.26765997370000 0.67349189050000 1.99999995530000 -0.28487290530000 -0.26765997370000 -0.28487290530000 0.37130203580000 gmat 0.59381254880000 -0.15604530690000 0.30833865750000 -0.15604530690000 0.60235076310000 0.34965154150000 0.30833865750000 0.34965154150000 3.18375891720000 grad -0.02640430000000 0.29256490000000 0.04712190000000 gradcont 0.13161883804904 0.55392295244176 -0.05877998140747 PES full gradient norm 0.394731909 rgeq 0.13369070775138 0.03491783900962 0.32087901311324 0.00095392700203 0.00024912889619 0.00228827318675 rgrad -8.1857264E-18 2.51534904E-17 1.38777878E-17 PES reduced grad norm 3.24885126E-17 in QR 0.382667878 0.898130981 -0.21662418 0.0999466275 0.192851384 0.976124488 0.918463917 -0.395182343 -0.0159671328 tang from rgeq used -0.266679432 1.20167714 -0.0196566511 rgeq*tang gives -4.33680869E-18 0. tang*G_ij*told 0.24419962 tang is -0.266679432 1.20167714 -0.0196566511 tcov is -0.35193457685089 0.75857223716803 0.27535864753273 K mat is 0.133690708 0.034917839 0.320879013 8.1857264E-18 0.000953927002 0.000249128896 0.00228827319 -2.51534904E-17 -0.351934577 0.758572237 0.275358648 0. detK is 1.45041561E-07 in linsolve -0.376473189 0.696727892 0.143456441 -2.84312667E-18 0. -0.302028808 -0.39775773 -7.48421012E-18 0. 0. 1.27558688E-06 2.52112559E-17 dstep by linsolve would be -4.0639436E-11 -2.60288082E-11 1.97644365E-11 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 1 |rgnorm| 3.24885126E-17 in linsolve -0.376473189 0.696727892 0.143456441 0.0112178373 0. -0.302028808 -0.39775773 -0.00426147039 0. 0. 1.27558688E-06 -3.00885174E-10 pred-step length 0.0120000001 pred-step by RGF3 would be -0.00320015326 0.0144201258 -0.000235879796 tminNT of Ag 3.8447447E-07 pred-step length 0.0120000001 pred-step by Branin is -0.00320015322 0.0144201258 -0.000235879816 along NT |Ag| = 3.8447447E-07 at node 1 hc 1.37142742 nc 1.46905591 w 47.6493385 eps = 0.0001 dir in vri2 -0.0264043 0.2925649 0.0471219 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37312087000000 1.46142511000000 47.66285340000000 4 1.37312087000000 1.46142511000000 47.66285340000000 5 1.37312087000000 1.46142511000000 47.66285340000000 6 1.37312087000000 1.46142511000000 47.66285340000000 7 1.37312087000000 1.46142511000000 47.66285340000000 8 1.37312087000000 1.46142511000000 47.66285340000000 9 1.37312087000000 1.46142511000000 47.66285340000000 10 1.37312087000000 1.46142511000000 47.66285340000000 11 1.37312087000000 1.46142511000000 47.66285340000000 12 1.37312087000000 1.46142511000000 47.66285340000000 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37142742 nc 1.46905591 w 47.6493385 eps = 0.0001 kette( 2) in angstroem,degree HCNvri2 hc 1.37142742 nc 1.46905591 w 47.6493385 dir in vri2 -0.0264043 0.2925649 0.0471219 Energy -92.7057741 at iter 0kete( 2) iterNT= 1 grad -0.02656920000000 0.29429190000000 0.04730370000000 gradcont 0.13252328453195 0.55719572238195 -0.05934509582754 PES full gradient norm 0.397051513 rgeq 0.13209716693019 0.03483384016083 0.31785005990824 0.00109108971209 0.00009157105060 0.00077619521826 rgrad -8.27519804E-06 -8.43398325E-06 -9.77172853E-05 PES reduced grad norm 5.48256103E-05 in QR 0.381822443 0.924197355 -0.00841853745 0.10068605 -0.0325394979 0.994385992 0.918734968 -0.380526518 -0.105478092 tang from rgeq used -0.0112404151 1.32770227 -0.140834146 rgeq*tang gives 0. -8.13151629E-20 tang*G_ij*told 0.972592481 tang is -0.0112404151 1.32770227 -0.140834146 tcov is -0.25719101808201 0.75251987081188 0.01429534784594 K mat is 0.132097167 0.0348338402 0.31785006 8.27519804E-06 0.00109108971 9.15710506E-05 0.000776195218 8.43398325E-06 -0.257191018 0.752519871 0.0142953478 0. detK is 0.000183979305 in linsolve -0.289133311 0.653469499 -0.132503945 -3.81254046E-06 0. -0.374802847 -0.289263621 -7.41832182E-06 0. 1.11022302E-16 0.00169772742 -8.36923011E-06 dstep by linsolve would be 0.0109158427 0.00382438803 -0.00492966657 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 2 |rgnorm| 5.48256103E-05 in linsolve -0.289133311 0.653469499 -0.132503945 0.0106704755 0. -0.374802847 -0.289263621 -0.00549007912 0. 1.11022302E-16 0.00169772742 -1.1238406E-05 pred-step length 0.0155513419 pred-step by RGF3 would be 0.0107809577 0.0197568154 -0.00661967633 tminNT of Ag 0.000489385081 pred-step length 0.0120000001 pred-step by Branin is -0.000199152683 0.0159097228 -0.00166096542 along NT |Ag| = 0.000489385081 at node 2 hc 1.37132204 nc 1.47747497 w 47.5541722 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37312087000000 1.46142511000000 47.66285340000000 5 1.37312087000000 1.46142511000000 47.66285340000000 6 1.37312087000000 1.46142511000000 47.66285340000000 7 1.37312087000000 1.46142511000000 47.66285340000000 8 1.37312087000000 1.46142511000000 47.66285340000000 9 1.37312087000000 1.46142511000000 47.66285340000000 10 1.37312087000000 1.46142511000000 47.66285340000000 11 1.37312087000000 1.46142511000000 47.66285340000000 12 1.37312087000000 1.46142511000000 47.66285340000000 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37132204 nc 1.47747497 w 47.5541722 kette( 3) in angstroem,degree HCNvri2 hc 1.37132204 nc 1.47747497 w 47.5541722 Energy -92.7011521 at iter 0kete( 3) iterNT= 1 grad -0.02675410000000 0.29592470000000 0.04746170000000 gradcont 0.13366541725066 0.56027841462376 -0.05973687030994 PES full gradient norm 0.399235398 rgeq 0.13004205355762 0.03470612046937 0.31606050955949 0.00130024175913 0.00004637091389 -0.00054562628408 rgrad -4.56044702E-05 -1.07470232E-05 -0.0002030764 PES reduced grad norm 0.000118671624 in QR 0.378551501 0.922981377 -0.0693118957 0.101029272 0.0332335974 0.994328223 0.920049916 -0.383406972 -0.0806675084 tang from rgeq used -0.0903553652 1.29621169 -0.105158604 rgeq*tang gives -6.9388939E-18 -1.15196481E-19 tang*G_ij*told 0.997690127 tang is -0.0903553652 1.29621169 -0.105158604 tcov is -0.28885466707698 0.75897955364308 0.09412202140527 K mat is 0.130042054 0.0347061205 0.31606051 4.56044702E-05 0.00130024176 4.63709139E-05 -0.000545626284 1.07470232E-05 -0.288854667 0.758979554 0.0941220214 0. detK is 0.000371782972 in linsolve -0.316780121 0.677824954 -0.0439196218 -1.87652958E-05 2.16840434E-19 -0.343231426 -0.326822388 -4.16711212E-05 -5.55111512E-17 0. 0.00341935766 -1.03270294E-05 dstep by linsolve would be 0.00689114815 0.00299718809 -0.00302016648 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 3 |rgnorm| 0.000118671624 in linsolve -0.316780121 0.677824954 -0.0439196218 0.0109233861 2.16840434E-19 -0.343231426 -0.326822388 -0.00496805998 -5.55111512E-17 0. 0.00341935766 -1.4641928E-05 pred-step length 0.0134649863 pred-step by RGF3 would be 0.00580688376 0.0185517285 -0.00428206974 tminNT of Ag 0.000993622824 pred-step length 0.0120000001 pred-step by Branin is -0.00111909345 0.0155393391 -0.00124663306 along NT |Ag| = 0.000993622824 at node 3 hc 1.37072984 nc 1.48569803 w 47.4827454 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37312087000000 1.46142511000000 47.66285340000000 6 1.37312087000000 1.46142511000000 47.66285340000000 7 1.37312087000000 1.46142511000000 47.66285340000000 8 1.37312087000000 1.46142511000000 47.66285340000000 9 1.37312087000000 1.46142511000000 47.66285340000000 10 1.37312087000000 1.46142511000000 47.66285340000000 11 1.37312087000000 1.46142511000000 47.66285340000000 12 1.37312087000000 1.46142511000000 47.66285340000000 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37072984 nc 1.48569803 w 47.4827454 kette( 4) in angstroem,degree HCNvri2 hc 1.37072984 nc 1.48569803 w 47.4827454 Energy -92.6965717 at iter 0kete( 4) iterNT= 1 grad -0.02690880000000 0.29732670000000 0.04757900000000 gradcont 0.13462840617288 0.56292942076114 -0.06012863952703 PES full gradient norm 0.401111454 rgeq 0.12809727651257 0.03471315179630 0.31404199121998 0.00151210207565 -0.00011992725649 -0.00205301883005 rgrad -7.33187592E-05 -1.57739783E-05 -0.000312398881 PES reduced grad norm 0.000183563522 in QR 0.375724081 0.925623456 -0.0453059826 0.101817677 0.00736146416 0.994775839 0.921121368 -0.378374188 -0.0914789503 tang from rgeq used -0.0596146126 1.30894802 -0.120370023 rgeq*tang gives -1.38777878E-17 -5.42101086E-20 tang*G_ij*told 0.999813914 tang is -0.0596146126 1.30894802 -0.120370023 tcov is -0.27763058823309 0.75688532276155 0.06043351917142 K mat is 0.128097277 0.0347131518 0.314041991 7.33187592E-05 0.00151210208 -0.000119927256 -0.00205301883 1.57739783E-05 -0.277630588 0.756885323 0.0604335192 0. detK is 0.000563696691 in linsolve -0.30576125 0.672707998 -0.0766827906 -3.07945668E-05 2.16840434E-19 -0.348632125 -0.310436118 -6.67149787E-05 -1.11022302E-16 0. 0.00528805102 -1.50088345E-05 dstep by linsolve would be 0.00679387312 0.00271865847 -0.00283825448 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 4 |rgnorm| 0.000183563522 in linsolve -0.30576125 0.672707998 -0.0766827906 0.0108651809 2.16840434E-19 -0.348632125 -0.310436118 -0.00509440455 -1.11022302E-16 0. 0.00528805102 -2.26471084E-05 pred-step length 0.0133726116 pred-step by RGF3 would be 0.00607849776 0.0184260348 -0.00428269477 tminNT of Ag 0.00151138733 pred-step length 0.0120000001 pred-step by Branin is -0.000745127197 0.0156954337 -0.00143200692 along NT |Ag| = 0.00151138733 at node 4 hc 1.37033553 nc 1.4940037 w 47.4006974 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37312087000000 1.46142511000000 47.66285340000000 7 1.37312087000000 1.46142511000000 47.66285340000000 8 1.37312087000000 1.46142511000000 47.66285340000000 9 1.37312087000000 1.46142511000000 47.66285340000000 10 1.37312087000000 1.46142511000000 47.66285340000000 11 1.37312087000000 1.46142511000000 47.66285340000000 12 1.37312087000000 1.46142511000000 47.66285340000000 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37033553 nc 1.4940037 w 47.4006974 kette( 5) in angstroem,degree HCNvri2 hc 1.37033553 nc 1.4940037 w 47.4006974 Energy -92.6919434 at iter 0kete( 5) iterNT= 1 grad -0.02705040000000 0.29853950000000 0.04766610000000 gradcont 0.13554280279940 0.56521998933744 -0.06045921864985 PES full gradient norm 0.402730852 rgeq 0.12608171304793 0.03479474515856 0.31228582176614 0.00174983973946 -0.00032660045446 -0.00361018838211 rgrad -0.000105103633 -1.97474361E-05 -0.000421278225 PES reduced grad norm 0.000249931383 in QR 0.372394715 0.927777973 -0.0234565266 0.102769695 -0.016104738 0.994574797 0.922366828 -0.372785019 -0.101344779 tang from rgeq used -0.0311254094 1.31974133 -0.134478467 rgeq*tang gives 6.9388939E-18 -5.42101086E-20 tang*G_ij*told 0.999868315 tang is -0.0311254094 1.31974133 -0.134478467 tcov is -0.26716128567341 0.75430166059243 0.02824678270914 K mat is 0.126081713 0.0347947452 0.312285822 0.000105103633 0.00174983974 -0.000326600454 -0.00361018838 1.97474361E-05 -0.267161286 0.754301661 0.0282467827 0. detK is 0.00075895848 in linsolve -0.295423108 0.667293067 -0.10771252 -4.49734654E-05 2.16840434E-19 -0.353414402 -0.29441216 -9.52453723E-05 0. -5.55111512E-17 0.00726924509 -1.85051711E-05 dstep by linsolve would be 0.0064792713 0.00239018129 -0.00254567991 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 5 |rgnorm| 0.000249931383 in linsolve -0.295423108 0.667293067 -0.10771252 0.0108070397 2.16840434E-19 -0.353414402 -0.29441216 -0.00521712739 0. -5.55111512E-17 0.00726924509 -3.02358544E-05 pred-step length 0.0131968816 pred-step by RGF3 would be 0.00610576639 0.0182270774 -0.00415942152 tminNT of Ag 0.00204095485 pred-step length 0.0120000001 pred-step by Branin is -0.000397624134 0.0158279755 -0.00160426271 along NT |Ag| = 0.00204095485 at node 5 hc 1.37012512 nc 1.5023795 w 47.3087799 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37312087000000 1.46142511000000 47.66285340000000 8 1.37312087000000 1.46142511000000 47.66285340000000 9 1.37312087000000 1.46142511000000 47.66285340000000 10 1.37312087000000 1.46142511000000 47.66285340000000 11 1.37312087000000 1.46142511000000 47.66285340000000 12 1.37312087000000 1.46142511000000 47.66285340000000 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37012512 nc 1.5023795 w 47.3087799 kette( 6) in angstroem,degree HCNvri2 hc 1.37012512 nc 1.5023795 w 47.3087799 Energy -92.6872755 at iter 0kete( 6) iterNT= 1 grad -0.02717670000000 0.29956080000000 0.04770740000000 gradcont 0.13641183275745 0.56715125029109 -0.06073495205067 PES full gradient norm 0.404093504 rgeq 0.12399284031526 0.03495627095250 0.31078827538060 0.00201608385604 -0.00057719660586 -0.00521717244078 rgrad -0.00013877138 -2.48312413E-05 -0.000545292503 PES reduced grad norm 0.000324324215 in QR 0.368554042 0.929603402 -0.00233106783 0.103903378 -0.0387017895 0.993834121 0.923781363 -0.366523788 -0.110852634 tang from rgeq used -0.00311814059 1.32939697 -0.148281442 rgeq*tang gives -6.9388939E-18 1.08420217E-19 tang*G_ij*told 0.99988049 tang is -0.00311814059 1.32939697 -0.148281442 tcov is -0.25675907310976 0.75115157087501 -0.00418641210500 K mat is 0.12399284 0.034956271 0.310788275 0.00013877138 0.00201608386 -0.000577196606 -0.00521717244 2.48312413E-05 -0.256759073 0.751151571 -0.00418641211 0. detK is 0.000957928507 in linsolve -0.285137705 0.661195676 -0.138879921 -6.05206506E-05 0. -0.358149737 -0.277954089 -0.000125234183 0. 1.11022302E-16 0.00938023699 -2.2972517E-05 dstep by linsolve would be 0.00662328084 0.0022503245 -0.00244903375 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 6 |rgnorm| 0.000324324215 in linsolve -0.285137705 0.661195676 -0.138879921 0.0107451668 0. -0.358149737 -0.277954089 -0.00534412714 0. 1.11022302E-16 0.00938023699 -3.9663498E-05 pred-step length 0.013198007 pred-step by RGF3 would be 0.00658586315 0.0182030883 -0.00422841107 tminNT of Ag 0.00258300396 pred-step length 0.0120000001 pred-step by Branin is -5.78627842E-05 0.0159458014 -0.00177181572 along NT |Ag| = 0.00258300396 at node 6 hc 1.3700945 nc 1.51081765 w 47.2072624 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37312087000000 1.46142511000000 47.66285340000000 9 1.37312087000000 1.46142511000000 47.66285340000000 10 1.37312087000000 1.46142511000000 47.66285340000000 11 1.37312087000000 1.46142511000000 47.66285340000000 12 1.37312087000000 1.46142511000000 47.66285340000000 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.3700945 nc 1.51081765 w 47.2072624 kette( 7) in angstroem,degree HCNvri2 hc 1.3700945 nc 1.51081765 w 47.2072624 Energy -92.6825748 at iter 0kete( 7) iterNT= 1 grad -0.02729000000000 0.30040000000000 0.04771960000000 gradcont 0.13723106041527 0.56873564519211 -0.06095183610324 PES full gradient norm 0.405209273 rgeq 0.12183479485176 0.03519125128366 0.30953869860631 0.00230977770534 -0.00086642480383 -0.00686981126849 rgrad -0.000175960995 -2.89494586E-05 -0.000668921362 PES reduced grad norm 0.000400102881 in QR 0.364219657 0.931159565 0.0169087383 0.105202668 -0.0591756701 0.992688591 0.925352063 -0.359777854 -0.119513413 tang from rgeq used 0.0227810708 1.33744509 -0.16101991 rgeq*tang gives -6.9388939E-18 2.16840434E-19 tang*G_ij*told 0.999935319 tang is 0.0227810708 1.33744509 -0.16101991 tcov is -0.24708237266074 0.74768316426442 -0.03504921617403 K mat is 0.121834795 0.0351912513 0.309538699 0.000175960995 0.00230977771 -0.000866424804 -0.00686981127 2.89494586E-05 -0.247082373 0.747683164 -0.0350492162 0. detK is 0.00116038231 in linsolve -0.27549728 0.655011232 -0.168265762 -7.80589867E-05 0. -0.362256229 -0.261994836 -0.000158166274 -2.77555756E-17 -5.55111512E-17 0.0116270067 -2.62786424E-05 dstep by linsolve would be 0.00658820468 0.00207121578 -0.00226013823 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 7 |rgnorm| 0.000400102881 in linsolve -0.27549728 0.655011232 -0.168265762 0.010684256 0. -0.362256229 -0.261994836 -0.00546590349 -2.77555756E-17 -5.55111512E-17 0.0116270067 -4.87447975E-05 pred-step length 0.0131315524 pred-step by RGF3 would be 0.00686157753 0.018120557 -0.00419237717 tminNT of Ag 0.00313658767 pred-step length 0.0120000001 pred-step by Branin is 0.00025707914 0.0160442092 -0.00192664814 along NT |Ag| = 0.00313658767 at node 7 hc 1.37023054 nc 1.51930788 w 47.0968736 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37312087000000 1.46142511000000 47.66285340000000 10 1.37312087000000 1.46142511000000 47.66285340000000 11 1.37312087000000 1.46142511000000 47.66285340000000 12 1.37312087000000 1.46142511000000 47.66285340000000 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37023054 nc 1.51930788 w 47.0968736 kette( 8) in angstroem,degree HCNvri2 hc 1.37023054 nc 1.51930788 w 47.0968736 Energy -92.6778485 at iter 0kete( 8) iterNT= 1 grad -0.02739020000000 0.30106100000000 0.04770040000000 gradcont 0.13800021839434 0.56998182606259 -0.06111292533429 PES full gradient norm 0.40608415 rgeq 0.11960896514953 0.03549983686398 0.30852769415773 0.00263174879709 -0.00119469882735 -0.00856787880257 rgrad -0.000216183365 -3.25135376E-05 -0.000795159227 PES reduced grad norm 0.000478570148 in QR 0.359401872 0.932534705 0.0347752524 0.106670163 -0.0780748794 0.991224389 0.927066217 -0.352538419 -0.127533887 tang from rgeq used 0.0471598305 1.34423105 -0.172952777 rgeq*tang gives 1.38777878E-17 -6.50521303E-19 tang*G_ij*told 0.999977847 tang is 0.0471598305 1.34423105 -0.172952777 tcov is -0.23790957498053 0.74392233276571 -0.06485166058615 K mat is 0.119608965 0.0354998369 0.308527694 0.000216183365 0.0026317488 -0.00119469883 -0.0085678788 3.25135376E-05 -0.237909575 0.743922333 -0.0648516606 0. detK is 0.00136640386 in linsolve -0.266297196 0.648686107 -0.196430761 -9.74213638E-05 4.33680869E-19 -0.365907689 -0.246346902 -0.000193577554 0. 0. 0.0140230006 -2.87955831E-05 dstep by linsolve would be 0.00653690213 0.00191151907 -0.00205345375 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 8 |rgnorm| 0.000478570148 in linsolve -0.266297196 0.648686107 -0.196430761 0.0106233634 4.33680869E-19 -0.365907689 -0.246346902 -0.00558467477 0. 0. 0.0140230006 -5.78993862E-05 pred-step length 0.013061589 pred-step by RGF3 would be 0.0071028201 0.0180422918 -0.00412888709 tminNT of Ag 0.00370158913 pred-step length 0.0120000001 pred-step by Branin is 0.00055361216 0.0161271691 -0.00207156707 along NT |Ag| = 0.00370158913 at node 8 hc 1.3705235 nc 1.52784201 w 46.9781815 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37312087000000 1.46142511000000 47.66285340000000 11 1.37312087000000 1.46142511000000 47.66285340000000 12 1.37312087000000 1.46142511000000 47.66285340000000 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.3705235 nc 1.52784201 w 46.9781815 kette( 9) in angstroem,degree HCNvri2 hc 1.3705235 nc 1.52784201 w 46.9781815 Energy -92.673103 at iter 0kete( 9) iterNT= 1 grad -0.02747710000000 0.30154860000000 0.04764800000000 gradcont 0.13872002884468 0.57089986728493 -0.06122101805911 PES full gradient norm 0.406725168 rgeq 0.11731620667089 0.03588151915299 0.30774831751764 0.00298279061783 -0.00156185988689 -0.01031085772382 rgrad -0.000258767443 -3.59427715E-05 -0.00092664674 PES reduced grad norm 0.000560630163 in QR 0.354108824 0.93378621 0.0514806356 0.108305262 -0.0956239742 0.989507972 0.928911681 -0.34481788 -0.134995253 tang from rgeq used 0.0702322466 1.3499322 -0.184166723 rgeq*tang gives 1.38777878E-17 2.16840434E-19 tang*G_ij*told 1.00001798 tang is 0.0702322466 1.3499322 -0.184166723 tcov is -0.22916317037696 0.73991423406564 -0.09372263923556 K mat is 0.117316207 0.0358815192 0.307748318 0.000258767443 0.00298279062 -0.00156185989 -0.0103108577 3.59427715E-05 -0.22916317 0.739914234 -0.0937226392 0. detK is 0.00157606397 in linsolve -0.257464071 0.642249871 -0.22352978 -0.000118326508 4.33680869E-19 -0.369158637 -0.230995107 -0.000230860144 -2.77555756E-17 -1.11022302E-16 0.0165822773 -3.09015178E-05 dstep by linsolve would be 0.00654628282 0.00179144044 -0.00186352678 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 9 |rgnorm| 0.000560630163 in linsolve -0.257464071 0.642249871 -0.22352978 0.0105626126 4.33680869E-19 -0.369158637 -0.230995107 -0.00570043045 -2.77555756E-17 -1.11022302E-16 0.0165822773 -6.75483621E-05 pred-step length 0.0130164547 pred-step by RGF3 would be 0.00738906979 0.017990627 -0.00407352747 tminNT of Ag 0.0042778518 pred-step length 0.0120000001 pred-step by Branin is 0.00083417722 0.016196828 -0.00220754946 along NT |Ag| = 0.0042778518 at node 9 hc 1.37096493 nc 1.536413 w 46.8516982 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37312087000000 1.46142511000000 47.66285340000000 12 1.37312087000000 1.46142511000000 47.66285340000000 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37096493 nc 1.536413 w 46.8516982 kette( 10) in angstroem,degree HCNvri2 hc 1.37096493 nc 1.536413 w 46.8516982 Energy -92.6683441 at iter 0kete( 10) iterNT= 1 grad -0.02755130000000 0.30186920000000 0.04756490000000 gradcont 0.13939001821094 0.57150149318567 -0.06127764001580 PES full gradient norm 0.407140821 rgeq 0.11495832410711 0.03633434922820 0.30719202756013 0.00336305920725 -0.00196688571268 -0.01209800036878 rgrad -0.000303753213 -3.9042257E-05 -0.00106188333 PES reduced grad norm 0.000645623798 in QR 0.348354491 0.934959454 0.0670818033 0.110102803 -0.111881858 0.987603069 0.930874063 -0.33665007 -0.141916204 tang from rgeq used 0.09201336 1.35465465 -0.19466064 rgeq*tang gives 6.9388939E-18 0. tang*G_ij*told 1.00005996 tang is 0.09201336 1.35465465 -0.19466064 tcov is -0.22084681074331 0.73572468977123 -0.12158588136818 K mat is 0.114958324 0.0363343492 0.307192028 0.000303753213 0.00336305921 -0.00196688571 -0.0120980004 3.9042257E-05 -0.220846811 0.73572469 -0.121585881 0. detK is 0.0017892906 in linsolve -0.248998073 0.635796608 -0.249501724 -0.000140765193 8.67361738E-19 -0.371991325 -0.216037385 -0.000270054459 0. 0. 0.0193175516 -3.23428818E-05 dstep by linsolve would be 0.00657951138 0.00169832003 -0.00167427438 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 10 |rgnorm| 0.000645623798 in linsolve -0.248998073 0.635796608 -0.249501724 0.0105025371 8.67361738E-19 -0.371991325 -0.216037385 -0.00581244413 0. 0. 0.0193175516 -7.74672859E-05 pred-step length 0.0129833908 pred-step by RGF3 would be 0.00768367171 0.017954176 -0.00401020208 tminNT of Ag 0.00486483375 pred-step length 0.0120000001 pred-step by Branin is 0.00109908694 0.0162545456 -0.00233463659 along NT |Ag| = 0.00486483375 at node 10 hc 1.37154654 nc 1.54501453 w 46.7179334 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37312087000000 1.46142511000000 47.66285340000000 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37154654 nc 1.54501453 w 46.7179334 kette( 11) in angstroem,degree HCNvri2 hc 1.37154654 nc 1.54501453 w 46.7179334 Energy -92.6635771 at iter 0kete( 11) iterNT= 1 grad -0.02761310000000 0.30202900000000 0.04745240000000 gradcont 0.14001024057836 0.57179846302975 -0.06128493619770 PES full gradient norm 0.407339513 rgeq 0.11253695971177 0.03685665395690 0.30685123042706 0.00377289440705 -0.00240906172079 -0.01392885875062 rgrad -0.000350880457 -4.18193122E-05 -0.00120056876 PES reduced grad norm 0.00073328325 in QR 0.342153013 0.936087626 0.0816778544 0.112057543 -0.126953018 0.985558744 0.932938595 -0.328059274 -0.148333037 tang from rgeq used 0.112586448 1.35851461 -0.204465335 rgeq*tang gives 0. 8.67361738E-19 tang*G_ij*told 1.0001021 tang is 0.112586448 1.35851461 -0.204465335 tcov is -0.21293479103413 0.73140336879809 -0.14844280143944 K mat is 0.11253696 0.036856654 0.30685123 0.000350880457 0.00377289441 -0.00240906172 -0.0139288588 4.18193122E-05 -0.212934791 0.731403369 -0.148442801 0. detK is 0.00200603562 in linsolve -0.240873467 0.629386784 -0.274368904 -0.000164587657 -8.67361738E-19 -0.374416053 -0.201528919 -0.000310939741 0. 0. 0.0222430949 -3.30655523E-05 dstep by linsolve would be 0.00663722165 0.00163060122 -0.00148655357 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 11 |rgnorm| 0.00073328325 in linsolve -0.240873467 0.629386784 -0.274368904 0.0104435443 -8.67361738E-19 -0.374416053 -0.201528919 -0.00592026782 0. 0. 0.0222430949 -8.7640855E-05 pred-step length 0.0129633989 pred-step by RGF3 would be 0.00798825904 0.0179327767 -0.00394013762 tminNT of Ag 0.00546204539 pred-step length 0.0120000001 pred-step by Branin is 0.00134938066 0.0163017684 -0.00245321297 along NT |Ag| = 0.00546204539 at node 11 hc 1.3722606 nc 1.55364105 w 46.5773747 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37312087000000 1.46142511000000 47.66285340000000 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.3722606 nc 1.55364105 w 46.5773747 kette( 12) in angstroem,degree HCNvri2 hc 1.3722606 nc 1.55364105 w 46.5773747 Energy -92.6588068 at iter 0kete( 12) iterNT= 1 grad -0.02766270000000 0.30203440000000 0.04731170000000 gradcont 0.14058123308697 0.57180305106246 -0.06124506834000 PES full gradient norm 0.407330006 rgeq 0.11005364100035 0.03744631193772 0.30671839545392 0.00421249936025 -0.00288763048136 -0.01580327706081 rgrad -0.000399766741 -4.43274251E-05 -0.00134254248 PES reduced grad norm 0.000823315029 in QR 0.335519719 0.937194891 0.0953533121 0.114162293 -0.140926564 0.98341582 0.935090097 -0.319069647 -0.154275959 tang from rgeq used 0.132024119 1.36161612 -0.213607132 rgeq*tang gives 0. -8.67361738E-19 tang*G_ij*told 1.00014451 tang is 0.132024119 1.36161612 -0.213607132 tcov is -0.20540494696196 0.72699589446814 -0.17428762230864 K mat is 0.110053641 0.0374463119 0.306718395 0.000399766741 0.00421249936 -0.00288763048 -0.0158032771 4.43274251E-05 -0.205404947 0.726995894 -0.174287622 0. detK is 0.00222622161 in linsolve -0.233068104 0.623078026 -0.298146522 -0.000189569117 8.67361738E-19 -0.376440393 -0.187528407 -0.000353198388 -5.55111512E-17 0. 0.0253740232 -3.30577811E-05 dstep by linsolve would be 0.00672333949 0.00158727419 -0.00130281985 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 12 |rgnorm| 0.000823315029 in linsolve -0.233068104 0.623078026 -0.298146522 0.0103861353 8.67361738E-19 -0.376440393 -0.187528407 -0.00602331725 -5.55111512E-17 0. 0.0253740232 -9.80986495E-05 pred-step length 0.0129584893 pred-step by RGF3 would be 0.00830762893 0.0179266678 -0.00386610546 tminNT of Ag 0.00606892959 pred-step length 0.0120000001 pred-step by Branin is 0.0015859702 0.0163397903 -0.00256361129 along NT |Ag| = 0.00606892959 at node 12 hc 1.37309986 nc 1.56228769 w 46.4304905 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37312087000000 1.46142511000000 47.66285340000000 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37309986 nc 1.56228769 w 46.4304905 kette( 13) in angstroem,degree HCNvri2 hc 1.37309986 nc 1.56228769 w 46.4304905 Energy -92.6540376 at iter 0kete( 13) iterNT= 1 grad -0.02770070000000 0.30189190000000 0.04714440000000 gradcont 0.14110280806167 0.57152745617946 -0.06116008809842 PES full gradient norm 0.407121003 rgeq 0.10751006418267 0.03810158461639 0.30678636416958 0.00468201606272 -0.00340202044691 -0.01772118336770 rgrad -0.000450433336 -4.64790333E-05 -0.0014872373 PES reduced grad norm 0.00091548453 in QR 0.328471419 0.93829584 0.108200937 0.116410325 -0.153901094 0.981204917 0.937312735 -0.309702065 -0.159779435 tang from rgeq used 0.150419451 1.36405754 -0.222123167 rgeq*tang gives 0. 8.67361738E-19 tang*G_ij*told 1.00018647 tang is 0.150419451 1.36405754 -0.222123167 tcov is -0.19822556517796 0.72253700286646 -0.19914596138935 K mat is 0.107510064 0.0381015846 0.306786364 0.000450433336 0.00468201606 -0.00340202045 -0.0177211834 4.64790333E-05 -0.198225565 0.722537003 -0.199145961 0. detK is 0.00244973848 in linsolve -0.225552011 0.616908399 -0.320881517 -0.000215665257 0. -0.378083393 -0.174071415 -0.000396869612 0. 0. 0.0287266787 -3.21480815E-05 dstep by linsolve would be 0.00682849851 0.00156492795 -0.00111910193 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 13 |rgnorm| 0.00091548453 in linsolve -0.225552011 0.616908399 -0.320881517 0.0103304912 0. -0.378083393 -0.174071415 -0.00612161619 0. 0. 0.0287266787 -0.000108718412 pred-step length 0.0129663619 pred-step by RGF3 would be 0.00863353194 0.0179336186 -0.00378457995 tminNT of Ag 0.0066848362 pred-step length 0.0120000001 pred-step by Branin is 0.00181000997 0.0163698305 -0.00266629351 along NT |Ag| = 0.0066848362 at node 13 hc 1.37405767 nc 1.57095023 w 46.2777232 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37312087000000 1.46142511000000 47.66285340000000 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37405767 nc 1.57095023 w 46.2777232 kette( 14) in angstroem,degree HCNvri2 hc 1.37405767 nc 1.57095023 w 46.2777232 Energy -92.6492734 at iter 0kete( 14) iterNT= 1 grad -0.02772730000000 0.30160760000000 0.04695140000000 gradcont 0.14157558639054 0.57098330060430 -0.06103232006086 PES full gradient norm 0.406720847 rgeq 0.10490779426549 0.03882028062155 0.30704866530273 0.00518163224648 -0.00395166682644 -0.01968265589149 rgrad -0.000502522676 -4.8352071E-05 -0.00163474826 PES reduced grad norm 0.00100960959 in QR 0.321025349 0.939398767 0.120302458 0.118792833 -0.165963264 0.978950692 0.939590862 -0.299976918 -0.164872256 tang from rgeq used 0.167857585 1.36592636 -0.230045663 rgeq*tang gives -1.38777878E-17 0. tang*G_ij*told 1.00022818 tang is 0.167857585 1.36592636 -0.230045663 tcov is -0.19136682572741 0.71805811964499 -0.22303336419872 K mat is 0.104907794 0.0388202806 0.307048665 0.000502522676 0.00518163225 -0.00395166683 -0.0196826559 4.8352071E-05 -0.191366826 0.71805812 -0.223033364 0. detK is 0.00267648197 in linsolve -0.218297404 0.610911658 -0.342610565 -0.000242646441 0. -0.379363992 -0.161194436 -0.000441666956 0. 0. 0.0323191287 -3.03309632E-05 dstep by linsolve would be 0.00695855539 0.00156299822 -0.000938483321 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 14 |rgnorm| 0.00100960959 in linsolve -0.218297404 0.610911658 -0.342610565 0.0102769561 0. -0.379363992 -0.161194436 -0.00621488137 0. 0. 0.0323191287 -0.000119549469 pred-step length 0.0129895694 pred-step by RGF3 would be 0.00897284643 0.0179541147 -0.0036990313 tminNT of Ag 0.00730912047 pred-step length 0.0120000001 pred-step by Branin is 0.00202255798 0.0163929714 -0.00276166262 along NT |Ag| = 0.00730912047 at node 14 hc 1.37512796 nc 1.57962502 w 46.1194916 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37312087000000 1.46142511000000 47.66285340000000 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37512796 nc 1.57962502 w 46.1194916 kette( 15) in angstroem,degree HCNvri2 hc 1.37512796 nc 1.57962502 w 46.1194916 Energy -92.6445179 at iter 0kete( 15) iterNT= 1 grad -0.02774280000000 0.30118740000000 0.04673380000000 gradcont 0.14199988860755 0.57018195781149 -0.06086380105173 PES full gradient norm 0.406137586 rgeq 0.10224789507704 0.03960097399614 0.30749846604061 0.00571144068223 -0.00453610557269 -0.02168769898062 rgrad -0.000555800166 -4.99699592E-05 -0.00178492943 PES reduced grad norm 0.00110546767 in QR 0.313198905 0.94050637 0.131735394 0.121303052 -0.177196224 0.976671423 0.941908709 -0.289912515 -0.169583956 tang from rgeq used 0.184424234 1.36730056 -0.237410692 rgeq*tang gives 2.77555756E-17 -8.67361738E-19 tang*G_ij*told 1.0002692 tang is 0.184424234 1.36730056 -0.237410692 tcov is -0.18479849142838 0.71358270224314 -0.24598424414486 K mat is 0.102247895 0.039600974 0.307498466 0.000555800166 0.00571144068 -0.00453610557 -0.021687699 4.99699592E-05 -0.184798491 0.713582702 -0.245984244 0. detK is 0.00290629648 in linsolve -0.211276442 0.605111469 -0.363385143 -0.000270332068 8.67361738E-19 -0.380301454 -0.14891879 -0.000487414896 -2.77555756E-17 0. 0.0361710283 -2.75338723E-05 dstep by linsolve would be 0.00711323448 0.00157973069 -0.000761213423 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 15 |rgnorm| 0.00110546767 in linsolve -0.211276442 0.605111469 -0.363385143 0.0102257833 8.67361738E-19 -0.380301454 -0.14891879 -0.0063029927 -2.77555756E-17 0. 0.0361710283 -0.00013058254 pred-step length 0.0130286106 pred-step by RGF3 would be 0.0093263253 0.0179873376 -0.00361014176 tminNT of Ag 0.00794101478 pred-step length 0.0120000001 pred-step by Branin is 0.0022246793 0.0164101767 -0.00285016784 along NT |Ag| = 0.00794101478 at node 15 hc 1.37630521 nc 1.58830891 w 45.956189 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37312087000000 1.46142511000000 47.66285340000000 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37630521 nc 1.58830891 w 45.956189 kette( 16) in angstroem,degree HCNvri2 hc 1.37630521 nc 1.58830891 w 45.956189 Energy -92.6397743 at iter 0kete( 16) iterNT= 1 grad -0.02774760000000 0.30063730000000 0.04649310000000 gradcont 0.14237588575748 0.56913468713659 -0.06065654807909 PES full gradient norm 0.405379355 rgeq 0.09953207263277 0.04044143881032 0.30812982343037 0.00627147471745 -0.00515476491998 -0.02373629660942 rgrad -0.00061012794 -5.12923647E-05 -0.00193724069 PES reduced grad norm 0.00120273152 in QR 0.305011717 0.941617305 0.142564737 0.123931034 -0.187669658 0.97438247 0.944250471 -0.279529875 -0.173937051 tang from rgeq used 0.200192562 1.36824945 -0.24424626 rgeq*tang gives 0. 0. tang*G_ij*told 1.00030965 tang is 0.200192562 1.36824945 -0.24424626 tcov is -0.17849414253715 0.70913398297287 -0.26801236815953 K mat is 0.0995320726 0.0404414388 0.308129823 0.00061012794 0.00627147472 -0.00515476492 -0.0237362966 5.12923647E-05 -0.178494143 0.709133983 -0.268012368 0. detK is 0.00313901182 in linsolve -0.204465459 0.599530947 -0.383236253 -0.000298578438 0. -0.380914336 -0.137272029 -0.000534023128 -2.77555756E-17 0. 0.040303771 -2.36056348E-05 dstep by linsolve would be 0.007287747 0.00161301986 -0.000585692958 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 16 |rgnorm| 0.00120273152 in linsolve -0.204465459 0.599530947 -0.383236253 0.010177175 0. -0.380914336 -0.137272029 -0.00638591499 -2.77555756E-17 0. 0.040303771 -0.00014173418 pred-step length 0.0130826803 pred-step by RGF3 would be 0.00969005776 0.0180320134 -0.0035166481 tminNT of Ag 0.00857970171 pred-step length 0.0120000001 pred-step by Branin is 0.00241727743 0.0164222998 -0.00293215688 along NT |Ag| = 0.00857970171 at node 16 hc 1.37758438 nc 1.59699921 w 45.7881888 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37312087000000 1.46142511000000 47.66285340000000 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37758438 nc 1.59699921 w 45.7881888 kette( 17) in angstroem,degree HCNvri2 hc 1.37758438 nc 1.59699921 w 45.7881888 Energy -92.6350455 at iter 0kete( 17) iterNT= 1 grad -0.02774320000000 0.29996440000000 0.04623760000000 gradcont 0.14270094754188 0.56785230943429 -0.06041023477119 PES full gradient norm 0.404454291 rgeq 0.09676409591023 0.04133669356047 0.30893239807688 0.00686058610692 -0.00580545733421 -0.02582752831173 rgrad -0.000666458142 -5.12896429E-05 -0.00208435976 PES reduced grad norm 0.00129904277 in QR 0.29649442 0.942735346 0.152778028 0.126659572 -0.197373687 0.972111609 0.946598337 -0.268874868 -0.177926652 tang from rgeq used 0.215126079 1.36882614 -0.250537748 rgeq*tang gives 1.38777878E-17 0. tang*G_ij*told 1.0003509 tang is 0.215126079 1.36882614 -0.250537748 tcov is -0.17247824006848 0.70475980607512 -0.28902200230823 K mat is 0.0967640959 0.0413366936 0.308932398 0.000666458142 0.00686058611 -0.00580545733 -0.0258275283 5.12896429E-05 -0.17247824 0.704759806 -0.289022002 0. detK is 0.00337415732 in linsolve -0.197886587 0.594257822 -0.402080706 -0.000327667972 0. -0.381164598 -0.126372437 -0.000582348605 2.77555756E-17 0. 0.044733864 -1.73460226E-05 dstep by linsolve would be 0.0074178434 0.00165637323 -0.000387760435 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 17 |rgnorm| 0.00129904277 in linsolve -0.197886587 0.594257822 -0.402080706 0.0101315498 0. -0.381164598 -0.126372437 -0.00646339265 2.77555756E-17 0. 0.044733864 -0.000151836282 pred-step length 0.0131352976 pred-step by RGF3 would be 0.00999935637 0.0180822871 -0.00339421344 tminNT of Ag 0.00922354411 pred-step length 0.0120000001 pred-step by Branin is 0.00259978582 0.0164299846 -0.00300740647 along NT |Ag| = 0.00922354411 at node 17 hc 1.37896013 nc 1.60569358 w 45.6158771 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.37312087000000 1.46142511000000 47.66285340000000 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.37896013 nc 1.60569358 w 45.6158771 kette( 18) in angstroem,degree HCNvri2 hc 1.37896013 nc 1.60569358 w 45.6158771 Energy -92.6303342 at iter 0kete( 18) iterNT= 1 grad -0.02772760000000 0.29917040000000 0.04595490000000 gradcont 0.14298047316331 0.56634301160460 -0.06013096791733 PES full gradient norm 0.40336737 rgeq 0.09394058336621 0.04229043329581 0.30990763479290 0.00748083826626 -0.00649098736246 -0.02796281418414 rgrad -0.000722461833 -5.1906487E-05 -0.00223927368 PES reduced grad norm 0.0013981713 in QR 0.287647426 0.943834616 0.162588976 0.129493919 -0.206532694 0.969832754 0.948941665 -0.257915612 -0.181629441 tang from rgeq used 0.229525846 1.36910687 -0.256405153 rgeq*tang gives -1.38777878E-17 -1.73472348E-18 tang*G_ij*told 1.00038794 tang is 0.229525846 1.36910687 -0.256405153 tcov is -0.16661686512325 0.70041396149792 -0.30928126563416 K mat is 0.0939405834 0.0422904333 0.309907635 0.000722461833 0.00748083827 -0.00649098736 -0.0279628142 5.1906487E-05 -0.166616865 0.700413961 -0.309281266 0. detK is 0.00361199851 in linsolve -0.191420939 0.589154714 -0.420200601 -0.000356579539 0. -0.381191624 -0.116020081 -0.000630383253 0. 0. 0.049501091 -1.06475627E-05 dstep by linsolve would be 0.00762627931 0.00171918491 -0.000215097537 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 18 |rgnorm| 0.0013981713 in linsolve -0.191420939 0.589154714 -0.420200601 0.0100884763 0. -0.381191624 -0.116020081 -0.00653611039 0. 0. 0.049501091 -0.000162955582 pred-step length 0.0132198801 pred-step by RGF3 would be 0.0103805895 0.0181484675 -0.0032919594 tminNT of Ag 0.00987289041 pred-step length 0.0120000001 pred-step by Branin is 0.00277612074 0.0164341855 -0.00307747441 along NT |Ag| = 0.00987289041 at node 18 hc 1.38042919 nc 1.61439018 w 45.4395508 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.37312087000000 1.46142511000000 47.66285340000000 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.38042919 nc 1.61439018 w 45.4395508 kette( 19) in angstroem,degree HCNvri2 hc 1.38042919 nc 1.61439018 w 45.4395508 Energy -92.6256428 at iter 0kete( 19) iterNT= 1 grad -0.02770290000000 0.29826250000000 0.04565600000000 gradcont 0.14321041924525 0.56461666570298 -0.05981732123305 PES full gradient norm 0.402126372 rgeq 0.09106656539362 0.04329629153908 0.31104396991192 0.00813041047563 -0.00720820990607 -0.03014019690818 rgrad -0.00077972246 -5.16664318E-05 -0.00239190431 PES reduced grad norm 0.00149706365 in QR 0.278507905 0.944918973 0.171934527 0.132412586 -0.215084956 0.967577061 0.951262453 -0.246711565 -0.185022025 tang from rgeq used 0.243288205 1.36912633 -0.261807081 rgeq*tang gives -1.38777878E-17 1.73472348E-18 tang*G_ij*told 1.00042646 tang is 0.243288205 1.36912633 -0.261807081 tcov is -0.16096437370989 0.69615390976260 -0.32863163373479 K mat is 0.0910665654 0.0432962915 0.31104397 0.00077972246 0.00813041048 -0.00720820991 -0.0301401969 5.16664318E-05 -0.160964374 0.69615391 -0.328631634 0. detK is 0.0038518574 in linsolve -0.185118212 0.58433872 -0.437442853 -0.000385843807 1.73472348E-18 -0.380926572 -0.106374589 -0.000679527666 0. 1.11022302E-16 0.0546235327 -1.80067043E-06 dstep by linsolve would be 0.00782221285 0.00179308656 -3.2965104E-05 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 19 |rgnorm| 0.00149706365 in linsolve -0.185118212 0.58433872 -0.437442853 0.0100484213 1.73472348E-18 -0.380926572 -0.106374589 -0.00660377145 0. 1.11022302E-16 0.0546235327 -0.000173410604 pred-step length 0.0133128311 pred-step by RGF3 would be 0.0107416713 0.0182226026 -0.0031746501 tminNT of Ag 0.0105255341 pred-step length 0.0120000001 pred-step by Branin is 0.00294484447 0.0164353161 -0.00314178818 along NT |Ag| = 0.0105255341 at node 19 hc 1.38198753 nc 1.62308737 w 45.2595396 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.37312087000000 1.46142511000000 47.66285340000000 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.38198753 nc 1.62308737 w 45.2595396 kette( 20) in angstroem,degree HCNvri2 hc 1.38198753 nc 1.62308737 w 45.2595396 Energy -92.6209734 at iter 0kete( 20) iterNT= 1 grad -0.02766780000000 0.29724280000000 0.04533520000000 gradcont 0.14339378804993 0.56267990891504 -0.05947302069775 PES full gradient norm 0.400735497 rgeq 0.08814052652693 0.04435528402619 0.31233955215329 0.00881035003664 -0.00795824268489 -0.03235969600569 rgrad -0.000836656182 -5.16144663E-05 -0.00254845819 PES reduced grad norm 0.00159711741 in QR 0.269086362 0.945968697 0.180930247 0.135413328 -0.223152892 0.965332076 0.953549034 -0.23525733 -0.188144169 tang from rgeq used 0.256576634 1.36893449 -0.266806676 rgeq*tang gives -1.38777878E-17 0. tang*G_ij*told 1.00046256 tang is 0.256576634 1.36893449 -0.266806676 tcov is -0.15544847254611 0.69196123727950 -0.34719836412967 K mat is 0.0881405265 0.044355284 0.312339552 0.000836656182 0.00881035004 -0.00795824268 -0.032359696 5.16144663E-05 -0.155448473 0.691961237 -0.347198364 0. detK is 0.00409371045 in linsolve -0.17891507 0.579743977 -0.453936763 -0.000414711058 -1.73472348E-18 -0.380444477 -0.097335439 -0.000728425872 2.77555756E-17 0. 0.0601421451 8.25281395E-06 dstep by linsolve would be 0.00806017238 0.0018795629 0.000137221809 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 20 |rgnorm| 0.00159711741 in linsolve -0.17891507 0.579743977 -0.453936763 0.0100113625 -1.73472348E-18 -0.380444477 -0.097335439 -0.00666643179 2.77555756E-17 0. 0.0601421451 -0.000184303098 pred-step length 0.0134280195 pred-step by RGF3 would be 0.011139092 0.0183067769 -0.00306445834 tminNT of Ag 0.0111810069 pred-step length 0.0120000001 pred-step by Branin is 0.00310811101 0.0164339952 -0.00320117779 along NT |Ag| = 0.0111810069 at node 20 hc 1.38363227 nc 1.63178386 w 45.0761256 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.37312087000000 1.46142511000000 47.66285340000000 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.38363227 nc 1.63178386 w 45.0761256 kette( 21) in angstroem,degree HCNvri2 hc 1.38363227 nc 1.63178386 w 45.0761256 Energy -92.6163282 at iter 0kete( 21) iterNT= 1 grad -0.02762320000000 0.29611580000000 0.04499640000000 gradcont 0.14352886061722 0.56054014949262 -0.05909850092564 PES full gradient norm 0.399200261 rgeq 0.08516489312073 0.04546360049035 0.31378620703301 0.00951976493498 -0.00873941530396 -0.03461947013908 rgrad -0.00089380097 -5.12619642E-05 -0.00270568141 PES reduced grad norm 0.00169737778 in QR 0.259410724 0.946976344 0.189583436 0.138481305 -0.230748088 0.963108638 0.955787112 -0.223586948 -0.190997049 tang from rgeq used 0.26939612 1.36856751 -0.271404849 rgeq*tang gives 1.38777878E-17 -3.46944695E-18 tang*G_ij*told 1.00049821 tang is 0.26939612 1.36856751 -0.271404849 tcov is -0.15007152018587 0.68785930673605 -0.36494112213674 K mat is 0.0851648931 0.0454636005 0.313786207 0.00089380097 0.00951976493 -0.0087394153 -0.0346194701 5.12619642E-05 -0.15007152 0.687859307 -0.364941122 0. detK is 0.00433704175 in linsolve -0.172815353 0.575408289 -0.469641541 -0.000443296644 0. -0.379735491 -0.0889458416 -0.000777551693 0. 0. 0.0660891385 2.02339648E-05 dstep by linsolve would be 0.00831211109 0.00197590138 0.000306161727 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 21 |rgnorm| 0.00169737778 in linsolve -0.172815353 0.575408289 -0.469641541 0.00997741095 0. -0.379735491 -0.0889458416 -0.0067241916 0. 0. 0.0660891385 -0.000195008989 pred-step length 0.0135585587 pred-step by RGF3 would be 0.0115448646 0.0183987116 -0.00295069649 tminNT of Ag 0.011837527 pred-step length 0.0120000001 pred-step by Branin is 0.00326592797 0.0164306617 -0.00325562885 along NT |Ag| = 0.011837527 at node 21 hc 1.38536053 nc 1.64047859 w 44.8895918 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.37312087000000 1.46142511000000 47.66285340000000 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.38536053 nc 1.64047859 w 44.8895918 kette( 22) in angstroem,degree HCNvri2 hc 1.38536053 nc 1.64047859 w 44.8895918 Energy -92.6117088 at iter 0kete( 22) iterNT= 1 grad -0.02756910000000 0.29488430000000 0.04464020000000 gradcont 0.14361535048177 0.55820279843255 -0.05869517427578 PES full gradient norm 0.397524506 rgeq 0.08214091329448 0.04661908259097 0.31537772454845 0.01025831397776 -0.00955080866109 -0.03691776035783 rgrad -0.000950900179 -5.06525967E-05 -0.00286343199 PES reduced grad norm 0.00179759728 in QR 0.249504157 0.947929883 0.197930829 0.141606106 -0.237912882 0.960908513 0.957964188 -0.211722455 -0.193592913 tang from rgeq used 0.281797152 1.36806017 -0.275621195 rgeq*tang gives 1.38777878E-17 3.46944695E-18 tang*G_ij*told 1.00053268 tang is 0.281797152 1.36806017 -0.275621195 tcov is -0.14481408926440 0.68385573825335 -0.38187339376171 K mat is 0.0821409133 0.0466190826 0.315377725 0.000950900179 0.010258314 -0.00955080866 -0.0369177604 5.06525967E-05 -0.144814089 0.683855738 -0.381873394 0. detK is 0.0045814522 in linsolve -0.166803726 0.571333682 -0.484565602 -0.000471376876 -1.73472348E-18 -0.378815326 -0.081194056 -0.000826681988 2.77555756E-17 0. 0.0725053195 3.43157001E-05 dstep by linsolve would be 0.00857830369 0.00208083988 0.000473285276 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 22 |rgnorm| 0.00179759728 in linsolve -0.166803726 0.571333682 -0.484565602 0.00994667028 -1.73472348E-18 -0.378815326 -0.081194056 -0.00677704231 2.77555756E-17 0. 0.0725053195 -0.000205492336 pred-step length 0.0137045284 pred-step by RGF3 would be 0.0119598695 0.018497562 -0.0028341691 tminNT of Ag 0.0124935729 pred-step length 0.0120000001 pred-step by Branin is 0.00341893298 0.0164257413 -0.00330538265 along NT |Ag| = 0.0124935729 at node 22 hc 1.38716975 nc 1.64917072 w 44.7002073 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.37312087000000 1.46142511000000 47.66285340000000 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.38716975 nc 1.64917072 w 44.7002073 kette( 23) in angstroem,degree HCNvri2 hc 1.38716975 nc 1.64917072 w 44.7002073 Energy -92.607117 at iter 0kete( 23) iterNT= 1 grad -0.02750630000000 0.29355130000000 0.04426890000000 gradcont 0.14365115983026 0.55567241581888 -0.05826375030416 PES full gradient norm 0.39571172 rgeq 0.07907086072161 0.04781796381695 0.31710554332821 0.01102508084849 -0.01039049708346 -0.03925147061481 rgrad -0.0010085143 -4.9440111E-05 -0.00301983736 PES reduced grad norm 0.0018974441 in QR 0.239394777 0.9488205 0.20598495 0.14477357 -0.244665585 0.958738424 0.960068099 -0.199695795 -0.195935794 tang from rgeq used 0.293795288 1.36744375 -0.279462229 rgeq*tang gives 0. 0. tang*G_ij*told 1.00056634 tang is 0.293795288 1.36744375 -0.279462229 tcov is -0.13967340385861 0.67996719473090 -0.39797327670059 K mat is 0.0790708607 0.0478179638 0.317105543 0.0010085143 0.0110250808 -0.0103904971 -0.0392514706 4.9440111E-05 -0.139673404 0.679967195 -0.397973277 0. detK is 0.00482634977 in linsolve -0.16088012 0.567546076 -0.498677771 -0.000499062128 0. -0.377678908 -0.0740973947 -0.000876279133 -2.77555756E-17 5.55111512E-17 0.0794316672 5.11595601E-05 dstep by linsolve would be 0.00884488481 0.00219380855 0.000644070078 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 23 |rgnorm| 0.0018974441 in linsolve -0.16088012 0.567546076 -0.498677771 0.00991913532 0. -0.377678908 -0.0740973947 -0.00682524604 -2.77555756E-17 5.55111512E-17 0.0794316672 -0.000215218251 pred-step length 0.0138631292 pred-step by RGF3 would be 0.0123704283 0.0186031337 -0.0027094767 tminNT of Ag 0.0131470643 pred-step length 0.0120000001 pred-step by Branin is 0.00356728255 0.0164196198 -0.00335049395 along NT |Ag| = 0.0131470643 at node 23 hc 1.38905747 nc 1.6578596 w 44.5082382 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.37312087000000 1.46142511000000 47.66285340000000 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.38905747 nc 1.6578596 w 44.5082382 kette( 24) in angstroem,degree HCNvri2 hc 1.38905747 nc 1.6578596 w 44.5082382 Energy -92.6025543 at iter 0kete( 24) iterNT= 1 grad -0.02743360000000 0.29211720000000 0.04388070000000 gradcont 0.14363742680589 0.55295147041041 -0.05780602497482 PES full gradient norm 0.393763363 rgeq 0.07595495153084 0.04905840536769 0.31896331577560 0.01181987079810 -0.01125742985637 -0.04161762540978 rgrad -0.00106535919 -4.81569782E-05 -0.00317684769 PES reduced grad norm 0.00199675042 in QR 0.229102915 0.949635633 0.213784982 0.147974865 -0.251051457 0.956596365 0.962089026 -0.187524212 -0.198038825 tang from rgeq used 0.305447611 1.36674743 -0.282950118 rgeq*tang gives 1.38777878E-17 -1.73472348E-18 tang*G_ij*told 1.00059813 tang is 0.305447611 1.36674743 -0.282950118 tcov is -0.13462604802122 0.67619484986490 -0.41326588637463 K mat is 0.0759549515 0.0490584054 0.318963316 0.00106535919 0.0118198708 -0.0112574299 -0.0416176254 4.81569782E-05 -0.134626048 0.67619485 -0.413265886 0. detK is 0.00507128805 in linsolve -0.155025923 0.56403646 -0.511987155 -0.000525644443 -3.46944695E-18 -0.376345324 -0.0676174146 -0.000925228262 2.77555756E-17 1.66533454E-16 0.0869215432 7.04264416E-05 dstep by linsolve would be 0.00912987491 0.00231288274 0.000810229996 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 24 |rgnorm| 0.00199675042 in linsolve -0.155025923 0.56403646 -0.511987155 0.00989527458 -3.46944695E-18 -0.376345324 -0.0676174146 -0.00686806811 2.77555756E-17 1.66533454E-16 0.0869215432 -0.000224707092 pred-step length 0.0140377328 pred-step by RGF3 would be 0.0127952463 0.018713852 -0.00258517145 tminNT of Ag 0.0137962824 pred-step length 0.0120000001 pred-step by Branin is 0.00371177774 0.0164126518 -0.0033912654 along NT |Ag| = 0.0137962824 at node 24 hc 1.39102166 nc 1.6665448 w 44.313933 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.37312087000000 1.46142511000000 47.66285340000000 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.39102166 nc 1.6665448 w 44.313933 kette( 25) in angstroem,degree HCNvri2 hc 1.39102166 nc 1.6665448 w 44.313933 Energy -92.5980222 at iter 0kete( 25) iterNT= 1 grad -0.02735150000000 0.29058350000000 0.04347690000000 gradcont 0.14357194644081 0.55004191406378 -0.05732255749149 PES full gradient norm 0.391680986 rgeq 0.07279537745008 0.05033606601366 0.32094116477069 0.01264146746309 -0.01214882133256 -0.04401148627835 rgrad -0.00112181894 -4.65874145E-05 -0.00333336984 PES reduced grad norm 0.0020953581 in QR 0.218656881 0.950369796 0.22132876 0.151195414 -0.257074835 0.954490689 0.964017176 -0.175242064 -0.199902736 tang from rgeq used 0.316749417 1.36599676 -0.28608607 rgeq*tang gives 0. 1.73472348E-18 tang*G_ij*told 1.00062917 tang is 0.316749417 1.36599676 -0.28608607 tcov is -0.12967934044917 0.67255734751367 -0.42771987365045 K mat is 0.0727953775 0.050336066 0.320941165 0.00112181894 0.0126414675 -0.0121488213 -0.0440114863 4.65874145E-05 -0.12967934 0.672557348 -0.427719874 0. detK is 0.00531553241 in linsolve -0.149250477 0.56084336 -0.524441167 -0.000551101529 -3.46944695E-18 -0.374792509 -0.0617749963 -0.000973828436 2.77555756E-17 -1.11022302E-16 0.0950254947 9.27005771E-05 dstep by linsolve would be 0.00942415267 0.00243752162 0.000975533749 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 25 |rgnorm| 0.0020953581 in linsolve -0.149250477 0.56084336 -0.524441167 0.00987534484 -3.46944695E-18 -0.374792509 -0.0617749963 -0.00690533713 2.77555756E-17 -1.11022302E-16 0.0950254947 -0.000233525069 pred-step length 0.014226363 pred-step by RGF3 would be 0.0132251457 0.0188294829 -0.00245749912 tminNT of Ag 0.0144387121 pred-step length 0.0120000001 pred-step by Branin is 0.00385236278 0.016405155 -0.0034276923 along NT |Ag| = 0.0144387121 at node 25 hc 1.39306024 nc 1.67522603 w 44.1175407 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.37936918392845 1.46458744424579 47.39725904028924 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.39306024 nc 1.67522603 w 44.1175407 kette( 26) in angstroem,degree HCNvri2 hc 1.39306024 nc 1.67522603 w 44.1175407 Energy -92.5935219 at iter 0kete( 26) iterNT= 1 grad -0.02726000000000 0.28895020000000 0.04305800000000 gradcont 0.14345282495486 0.54694393578193 -0.05681405697222 PES full gradient norm 0.389464676 rgeq 0.06959433018451 0.05164625371555 0.32302818385827 0.01348855473171 -0.01306130684186 -0.04642711377528 rgrad -0.00117789845 -4.46770777E-05 -0.00348889506 PES reduced grad norm 0.00219307234 in QR 0.208084869 0.951019771 0.228609018 0.154420682 -0.262735705 0.952430681 0.965844159 -0.162884453 -0.201528447 tang from rgeq used 0.327688723 1.36521646 -0.288871366 rgeq*tang gives -1.38777878E-17 1.73472348E-18 tang*G_ij*told 1.00065863 tang is 0.327688723 1.36521646 -0.288871366 tcov is -0.12484476222670 0.66907322815480 -0.44130521089956 K mat is 0.0695943302 0.0516462537 0.323028184 0.00117789845 0.0134885547 -0.0130613068 -0.0464271138 4.46770777E-05 -0.124844762 0.669073228 -0.441305211 0. detK is 0.00555827407 in linsolve -0.14356715 0.558011912 -0.535981522 -0.00057518508 0. -0.372987432 -0.0565921637 -0.00102204684 -1.38777878E-17 -5.55111512E-17 0.103798405 0.000118419466 dstep by linsolve would be 0.00972477428 0.0025670653 0.00114086017 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 26 |rgnorm| 0.00219307234 in linsolve -0.14356715 0.558011912 -0.535981522 0.00985991208 0. -0.372987432 -0.0565921637 -0.00693637559 -1.38777878E-17 -5.55111512E-17 0.103798405 -0.000241393181 pred-step length 0.0144282246 pred-step by RGF3 would be 0.013657039 0.0189496629 -0.00232559625 tminNT of Ag 0.0150715382 pred-step length 0.0120000001 pred-step by Branin is 0.00398892413 0.0163974379 -0.00345977969 along NT |Ag| = 0.0150715382 at node 26 hc 1.39517109 nc 1.68390318 w 43.9193099 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.38561749785691 1.46774977849159 47.13166468057847 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.39517109 nc 1.68390318 w 43.9193099 kette( 27) in angstroem,degree HCNvri2 hc 1.39517109 nc 1.68390318 w 43.9193099 Energy -92.5890547 at iter 0kete( 27) iterNT= 1 grad -0.02715860000000 0.28721620000000 0.04262460000000 gradcont 0.14327819854789 0.54365530572179 -0.05628094713725 PES full gradient norm 0.387112945 rgeq 0.06635414366228 0.05298308259413 0.32521195037559 0.01435955667338 -0.01399046590981 -0.04885722897181 rgrad -0.00123319434 -4.24553567E-05 -0.0036426509 PES reduced grad norm 0.00228930094 in QR 0.197415353 0.951587259 0.235603196 0.157634074 -0.268019277 0.95042999 0.967563268 -0.150490381 -0.202913696 tang from rgeq used 0.33823014 1.36443 -0.291301345 rgeq*tang gives 1.38777878E-17 -1.73472348E-18 tang*G_ij*told 1.00068696 tang is 0.33823014 1.36443 -0.291301345 tcov is -0.12014625622933 0.66576758056334 -0.45397602303814 K mat is 0.0663541437 0.0529830826 0.32521195 0.00123319434 0.0143595567 -0.0139904659 -0.048857229 4.24553567E-05 -0.120146256 0.665767581 -0.453976023 0. detK is 0.00579859651 in linsolve -0.138000696 0.555611198 -0.54652704 -0.000597367962 1.73472348E-18 -0.370871417 -0.0521158842 -0.0010695049 -1.38777878E-17 5.55111512E-17 0.113296958 0.000147924085 dstep by linsolve would be 0.0100297822 0.00270029101 0.00130563157 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 27 |rgnorm| 0.00228930094 in linsolve -0.138000696 0.555611198 -0.54652704 0.00985007997 1.73472348E-18 -0.370871417 -0.0521158842 -0.00695966487 -1.38777878E-17 5.55111512E-17 0.113296958 -0.000248118593 pred-step length 0.014642072 pred-step by RGF3 would be 0.014088544 0.0190734511 -0.0021899846 tminNT of Ag 0.0156915888 pred-step length 0.0120000001 pred-step by Branin is 0.00412107798 0.016389793 -0.00348746611 along NT |Ag| = 0.0156915888 at node 27 hc 1.39735187 nc 1.69257628 w 43.7194928 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39186581178536 1.47091211273738 46.86607032086771 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.39735187 nc 1.69257628 w 43.7194928 kette( 28) in angstroem,degree HCNvri2 hc 1.39735187 nc 1.69257628 w 43.7194928 Energy -92.5846217 at iter 0kete( 28) iterNT= 1 grad -0.02704710000000 0.28537960000000 0.04217660000000 gradcont 0.14304532395814 0.54017250187308 -0.05572364694613 PES full gradient norm 0.38462323 rgeq 0.06307778608176 0.05433928953310 0.32747691867726 0.01525232565640 -0.01493042225971 -0.05129246244631 rgrad -0.00128767895 -3.99128325E-05 -0.00379442982 PES reduced grad norm 0.00238394631 in QR 0.186678933 0.952080039 0.242269635 0.160817321 -0.272892888 0.948507913 0.969169111 -0.138105292 -0.204054315 tang from rgeq used 0.34830854 1.36365998 -0.293366771 rgeq*tang gives 0. 3.46944695E-18 tang*G_ij*told 1.00071376 tang is 0.34830854 1.36365998 -0.293366771 tcov is -0.11562406102800 0.66267190602181 -0.46567539802707 K mat is 0.0630777861 0.0543392895 0.327476919 0.00128767895 0.0152523257 -0.0149304223 -0.0512924624 3.99128325E-05 -0.115624061 0.662671906 -0.465675398 0. detK is 0.00603537516 in linsolve -0.132590965 0.553740132 -0.555976573 -0.000617181578 -1.73472348E-18 -0.36834983 -0.0484246679 -0.00111615051 2.77555756E-17 -5.55111512E-17 0.123574785 0.000181672919 dstep by linsolve would be 0.010337822 0.00283686626 0.00147014553 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 28 |rgnorm| 0.00238394631 in linsolve -0.132590965 0.553740132 -0.555976573 0.00984724745 -1.73472348E-18 -0.36834983 -0.0484246679 -0.00697332338 2.77555756E-17 -5.55111512E-17 0.123574785 -0.000253359914 pred-step length 0.0148672705 pred-step by RGF3 would be 0.0145175245 0.0192007862 -0.00205025575 tminNT of Ag 0.0162950589 pred-step length 0.0120000001 pred-step by Branin is 0.00424809387 0.0163825092 -0.00351062708 along NT |Ag| = 0.0162950589 at node 28 hc 1.39959986 nc 1.70124553 w 43.5183487 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.39811412571382 1.47407444698317 46.60047596115694 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.39959986 nc 1.70124553 w 43.5183487 kette( 29) in angstroem,degree HCNvri2 hc 1.39959986 nc 1.70124553 w 43.5183487 Energy -92.5802242 at iter 0kete( 29) iterNT= 1 grad -0.02692510000000 0.28343750000000 0.04171420000000 gradcont 0.14275098778127 0.53648995313366 -0.05514230083950 PES full gradient norm 0.381991595 rgeq 0.05976859932518 0.05570590638012 0.32980618723718 0.01616441365722 -0.01587354381443 -0.05372201382681 rgrad -0.00134121627 -3.70244204E-05 -0.0039435607 PES reduced grad norm 0.00247665771 in QR 0.175906023 0.952515568 0.248538052 0.163949039 -0.277296099 0.946692974 0.970658428 -0.125781421 -0.204942066 tang from rgeq used 0.357813698 1.36292898 -0.295049703 rgeq*tang gives -1.38777878E-17 -3.46944695E-18 tang*G_ij*told 1.00073905 tang is 0.357813698 1.36292898 -0.295049703 tcov is -0.11134334185973 0.65982982696989 -0.47632306789408 K mat is 0.0597685993 0.0557059064 0.329806187 0.00134121627 0.0161644137 -0.0158735438 -0.0537220138 3.70244204E-05 -0.111343342 0.659829827 -0.476323068 0. detK is 0.00626739418 in linsolve -0.127400602 0.552546685 -0.564197263 -0.000633914552 0. -0.365270693 -0.0456594827 -0.00116185982 1.38777878E-17 5.55111512E-17 0.134679253 0.000220149898 dstep by linsolve would be 0.0106460469 0.00297648778 0.00163462369 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 29 |rgnorm| 0.00247665771 in linsolve -0.127400602 0.552546685 -0.564197263 0.00985363486 0. -0.365270693 -0.0456594827 -0.00697425423 1.38777878E-17 5.55111512E-17 0.134679253 -0.00025669499 pred-step length 0.0151025208 pred-step by RGF3 would be 0.0149398113 0.0193316357 -0.00190597278 tminNT of Ag 0.0168778028 pred-step length 0.0120000001 pred-step by Branin is 0.00436869838 0.0163758788 -0.00352903005 along NT |Ag| = 0.0168778028 at node 29 hc 1.40191168 nc 1.70991127 w 43.3161501 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40436243964227 1.47723678122897 46.33488160144618 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.40191168 nc 1.70991127 w 43.3161501 kette( 30) in angstroem,degree HCNvri2 hc 1.40191168 nc 1.70991127 w 43.3161501 Energy -92.575863 at iter 0kete( 30) iterNT= 1 grad -0.02679210000000 0.28138580000000 0.04123720000000 gradcont 0.14239132058543 0.53259976997703 -0.05453691481005 PES full gradient norm 0.379212469 rgeq 0.05643055192231 0.05707153368803 0.33217869441767 0.01709269343192 -0.01680986778381 -0.05613262897164 rgrad -0.00139367652 -3.3787879E-05 -0.0040895828 PES reduced grad norm 0.0025671719 in QR 0.165128546 0.952922312 0.254306175 0.167004203 -0.281138015 0.945024345 0.972029917 -0.113580296 -0.205565943 tang from rgeq used 0.366584106 1.36225911 -0.296324725 rgeq*tang gives -2.77555756E-17 3.46944695E-18 tang*G_ij*told 1.00076279 tang is 0.366584106 1.36225911 -0.296324725 tcov is -0.10739787298417 0.65729766843698 -0.48582045584544 K mat is 0.0564305519 0.0570715337 0.332178694 0.00139367652 0.0170926934 -0.0168098678 -0.056132629 3.3787879E-05 -0.107397873 0.657297668 -0.485820456 0. detK is 0.00649320216 in linsolve -0.122518858 0.55223433 -0.571027629 -0.000646622592 0. -0.361410018 -0.0440329165 -0.00120654785 0. -5.55111512E-17 0.14664113 0.000263813154 dstep by linsolve would be 0.010952457 0.00311925749 0.00179903929 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 30 |rgnorm| 0.0025671719 in linsolve -0.122518858 0.55223433 -0.571027629 0.00987236617 0. -0.361410018 -0.0440329165 -0.0069579805 0. -5.55111512E-17 0.14664113 -0.000257627561 pred-step length 0.0153466698 pred-step by RGF3 would be 0.0153514663 0.019466367 -0.00175685745 tminNT of Ag 0.017434943 pred-step length 0.0120000001 pred-step by Branin is 0.00448101589 0.0163701955 -0.00354235005 along NT |Ag| = 0.017434943 at node 30 hc 1.40428293 nc 1.718574 w 43.1131884 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.41061075357072 1.48039911547476 46.06928724173541 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.40428293 nc 1.718574 w 43.1131884 kette( 31) in angstroem,degree HCNvri2 hc 1.40428293 nc 1.718574 w 43.1131884 Energy -92.5715391 at iter 0kete( 31) iterNT= 1 grad -0.02664740000000 0.27921900000000 0.04074580000000 gradcont 0.14196180459903 0.52849150236508 -0.05390718639073 PES full gradient norm 0.37627843 rgeq 0.05306878036010 0.05842195344883 0.33457002333137 0.01803330881737 -0.01772666581968 -0.05850888592006 rgrad -0.00144485998 -3.01601668E-05 -0.00423140335 PES reduced grad norm 0.00265494381 in QR 0.154380301 0.953342717 0.25943089 0.169953006 -0.284288827 0.943554894 0.97328449 -0.101575229 -0.205912055 tang from rgeq used 0.37439245 1.36167219 -0.297157824 rgeq*tang gives -1.38777878E-17 0. tang*G_ij*told 1.00078437 tang is 0.37439245 1.36167219 -0.297157824 tcov is -0.10391869306838 0.65514780876470 -0.49404663465978 K mat is 0.0530687804 0.0584219534 0.334570023 0.00144485998 0.0180333088 -0.0177266658 -0.0585088859 3.01601668E-05 -0.103918693 0.655147809 -0.494046635 0. detK is 0.00671115988 in linsolve -0.118070278 0.553072238 -0.576273693 -0.000654024419 -6.9388939E-18 -0.356450712 -0.0438512597 -0.00125010173 4.16333634E-17 0. 0.159462113 0.000313093791 dstep by linsolve would be 0.0112528285 0.00326553578 0.00196343687 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 31 |rgnorm| 0.00265494381 in linsolve -0.118070278 0.553072238 -0.576273693 0.00990768809 -6.9388939E-18 -0.356450712 -0.0438512597 -0.0069181611 4.16333634E-17 0. 0.159462113 -0.000255531187 pred-step length 0.0155976459 pred-step by RGF3 would be 0.015745538 0.0196056022 -0.00160245705 tminNT of Ag 0.0179609549 pred-step length 0.0120000001 pred-step by Branin is 0.00458237189 0.0163657564 -0.00355015385 along NT |Ag| = 0.0179609549 at node 31 hc 1.40670782 nc 1.72723439 w 42.9097796 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.41685906749918 1.48356144972056 45.80369288202465 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.40670782 nc 1.72723439 w 42.9097796 kette( 32) in angstroem,degree HCNvri2 hc 1.40670782 nc 1.72723439 w 42.9097796 Energy -92.5672536 at iter 0kete( 32) iterNT= 1 grad -0.02649060000000 0.27693140000000 0.04023940000000 gradcont 0.14145711253034 0.52415419504964 -0.05325302143156 PES full gradient norm 0.373181731 rgeq 0.04968899145809 0.05973969845352 0.33695268523480 0.01898185643065 -0.01860804461557 -0.06083364296920 rgrad -0.00149488544 -2.60929496E-05 -0.00436869648 PES reduced grad norm 0.00273996 in QR 0.143694484 0.953836608 0.26371883 0.172759899 -0.286570256 0.942354236 0.97442594 -0.0898510672 -0.205963281 tang from rgeq used 0.380930001 1.36118835 -0.297504705 rgeq*tang gives 0. 3.46944695E-18 tang*G_ij*told 1.00080327 tang is 0.380930001 1.36118835 -0.297504705 tcov is -0.10108253532682 0.65347200363306 -0.50085557416015 K mat is 0.0496889915 0.0597396985 0.336952685 0.00149488544 0.0189818564 -0.0186080446 -0.060833643 2.60929496E-05 -0.101082535 0.653472004 -0.500855574 0. detK is 0.00691950518 in linsolve -0.114223403 0.555397715 -0.579704801 -0.000654635046 0. -0.349963039 -0.0455278743 -0.00129271158 0. 0. 0.173100278 0.000368392496 dstep by linsolve would be 0.0115448518 0.00341698666 0.00212820279 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 32 |rgnorm| 0.00273996 in linsolve -0.114223403 0.555397715 -0.579704801 0.00996482128 0. -0.349963039 -0.0455278743 -0.00684656191 0. 0. 0.173100278 -0.000249585277 pred-step length 0.0158544721 pred-step by RGF3 would be 0.0161160118 0.019751247 -0.0014418537 tminNT of Ag 0.0184499393 pred-step length 0.0120000001 pred-step by Branin is 0.00466913314 0.0163628547 -0.00355187715 along NT |Ag| = 0.0184499393 at node 32 hc 1.40917861 nc 1.73589323 w 42.706272 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.42310738142763 1.48672378396635 45.53809852231388 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.40917861 nc 1.73589323 w 42.706272 kette( 33) in angstroem,degree HCNvri2 hc 1.40917861 nc 1.73589323 w 42.706272 Energy -92.5630071 at iter 0kete( 33) iterNT= 1 grad -0.02632040000000 0.27451400000000 0.03971920000000 gradcont 0.14087091474514 0.51957048251978 -0.05257320619618 PES full gradient norm 0.369910032 rgeq 0.04629854052040 0.06100241336186 0.33929312898998 0.01993273577002 -0.01943384663261 -0.06308699162978 rgrad -0.00154327552 -2.14713809E-05 -0.00449879412 PES reduced grad norm 0.00282090441 in QR 0.133107374 0.954484287 0.266912293 0.175380714 -0.287742541 0.941512526 0.975460933 -0.0785109917 -0.205698789 tang from rgeq used 0.385784008 1.36082333 -0.297308537 rgeq*tang gives -1.38777878E-17 3.46944695E-18 tang*G_ij*told 1.00081856 tang is 0.385784008 1.36082333 -0.297308537 tcov is -0.09912467102029 0.65238533699598 -0.50607200105570 K mat is 0.0462985405 0.0610024134 0.339293129 0.00154327552 0.0199327358 -0.0194338466 -0.0630869916 2.14713809E-05 -0.099124671 0.652385337 -0.506072001 0. detK is 0.00711618894 in linsolve -0.111205077 0.559601508 -0.581048119 -0.000646367856 -3.46944695E-18 -0.341396762 -0.0495762555 -0.00133403341 1.38777878E-17 0. 0.18744051 0.000429795065 dstep by linsolve would be 0.0118195537 0.00357459936 0.00229296786 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 33 |rgnorm| 0.00282090441 in linsolve -0.111205077 0.559601508 -0.581048119 0.0100500508 -3.46944695E-18 -0.341396762 -0.0495762555 -0.00673212827 1.38777878E-17 0. 0.18744051 -0.000238936905 pred-step length 0.0161127208 pred-step by RGF3 would be 0.0164489619 0.0199044795 -0.00127473461 tminNT of Ag 0.0188949821 pred-step length 0.0120000001 pred-step by Branin is 0.00473636384 0.0163617346 -0.00354680607 along NT |Ag| = 0.0188949821 at node 33 hc 1.41168499 nc 1.74455149 w 42.503055 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.42935569535609 1.48988611821214 45.27250416260311 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.41168499 nc 1.74455149 w 42.503055 kette( 34) in angstroem,degree HCNvri2 hc 1.41168499 nc 1.74455149 w 42.503055 Energy -92.5588004 at iter 0kete( 34) iterNT= 1 grad -0.02613600000000 0.27195830000000 0.03918450000000 gradcont 0.14019643513764 0.51472410716211 -0.05186740439835 PES full gradient norm 0.3664518 rgeq 0.04290549256301 0.06218435232779 0.34155607112176 0.02087997882359 -0.02018041200653 -0.06524889768786 rgrad -0.00159000004 -1.62656451E-05 -0.00462102242 PES reduced grad norm 0.00289754745 in QR 0.122653059 0.955386472 0.268687396 0.177765144 -0.287502037 0.941138742 0.976399396 -0.0676702923 -0.205097418 tang from rgeq used 0.38843481 1.36058131 -0.296504331 rgeq*tang gives -4.16333634E-17 3.46944695E-18 tang*G_ij*told 1.00082823 tang is 0.38843481 1.36058131 -0.296504331 tcov is -0.09834010878985 0.65202119762217 -0.50950644804411 K mat is 0.0429054926 0.0621843523 0.341556071 0.00159000004 0.0208799788 -0.020180412 -0.0652488977 1.62656451E-05 -0.0983401088 0.652021198 -0.509506448 0. detK is 0.00729924744 in linsolve -0.109305223 0.566058511 -0.580001153 -0.000627228592 3.46944695E-18 -0.330126563 -0.0565291587 -0.00137399716 -1.38777878E-17 0. 0.20228175 0.000497072237 dstep by linsolve would be 0.0120739332 0.00374125173 0.00245732617 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 34 |rgnorm| 0.00289754745 in linsolve -0.109305223 0.566058511 -0.580001153 0.0101689738 3.46944695E-18 -0.330126563 -0.0565291587 -0.00656283188 -1.38777878E-17 0. 0.20228175 -0.000222656747 pred-step length 0.0163705269 pred-step by RGF3 would be 0.016735151 0.0200682276 -0.00110072583 tminNT of Ag 0.0192893786 pred-step length 0.0120000001 pred-step by Branin is 0.00477788194 0.0163625254 -0.00353412638 along NT |Ag| = 0.0192893786 at node 34 hc 1.41421333 nc 1.75321016 w 42.3005645 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.43560400928454 1.49304845245794 45.00690980289235 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.41421333 nc 1.75321016 w 42.3005645 kette( 35) in angstroem,degree HCNvri2 hc 1.41421333 nc 1.75321016 w 42.3005645 Energy -92.5546343 at iter 0kete( 35) iterNT= 1 grad -0.02593640000000 0.26925440000000 0.03863510000000 gradcont 0.13942601359916 0.50959593653263 -0.05113485062399 PES full gradient norm 0.362793535 rgeq 0.03951880121259 0.06325535010753 0.34370301727734 0.02181689189486 -0.02082001455997 -0.06729937105977 rgrad -0.00163495963 -1.0396676E-05 -0.00473397408 PES reduced grad norm 0.00296935175 in QR 0.112364247 0.95666461 0.26863935 0.179854641 -0.285466726 0.941361278 0.977254616 -0.0574593177 -0.204136824 tang from rgeq used 0.388234511 1.36044453 -0.295016199 rgeq*tang gives 1.38777878E-17 -3.46944695E-18 tang*G_ij*told 1.00082977 tang is 0.388234511 1.36044453 -0.295016199 tcov is -0.09909420514360 0.65253072292397 -0.51095477275299 K mat is 0.0395188012 0.0632553501 0.343703017 0.00163495963 0.0218168919 -0.0208200146 -0.0672993711 1.0396676E-05 -0.0990942051 0.652530723 -0.510954773 0. detK is 0.00746676677 in linsolve -0.10889157 0.575035019 -0.576234923 -0.000595440659 0. -0.315540463 -0.0668180583 -0.00141218882 0. 0. 0.21731178 0.000569538623 dstep by linsolve would be 0.0123024737 0.00392047857 0.0026208364 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 35 |rgnorm| 0.00296935175 in linsolve -0.10889157 0.575035019 -0.576234923 0.0103248765 0. -0.315540463 -0.0668180583 -0.00632694353 0. 0. 0.21731178 -0.000199787329 pred-step length 0.0166250019 pred-step by RGF3 would be 0.0169612878 0.0202458131 -0.000919358023 tminNT of Ag 0.0196264923 pred-step length 0.0120000001 pred-step by Branin is 0.00478592547 0.0163651107 -0.00351289224 along NT |Ag| = 0.0196264923 at node 35 hc 1.41674594 nc 1.7618702 w 42.0992906 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.44185232321299 1.49621078670373 44.74131544318158 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.41674594 nc 1.7618702 w 42.0992906 kette( 36) in angstroem,degree HCNvri2 hc 1.41674594 nc 1.7618702 w 42.0992906 Energy -92.5505095 at iter 0kete( 36) iterNT= 1 grad -0.02572050000000 0.26639270000000 0.03807070000000 gradcont 0.13855226107648 0.50416783420277 -0.05037523140765 PES full gradient norm 0.358922243 rgeq 0.03614807119878 0.06418203026908 0.34569564259257 0.02273667119550 -0.02132203296362 -0.06922122418706 rgrad -0.00167792237 -3.84601688E-06 -0.00483639993 PES reduced grad norm 0.0030357519 in QR 0.102270214 0.958453914 0.266283491 0.181583961 -0.281176675 0.942319979 0.978042979 -0.0480184545 -0.202795857 tang from rgeq used 0.384413695 1.36035735 -0.292761313 rgeq*tang gives -1.38777878E-17 -3.46944695E-18 tang*G_ij*told 1.00081847 tang is 0.384413695 1.36035735 -0.292761313 tcov is -0.10181608431220 0.65407012388709 -0.51021220822255 K mat is 0.0361480712 0.0641820303 0.345695643 0.00167792237 0.0227366712 -0.021322033 -0.0692212242 3.84601688E-06 -0.101816084 0.654070124 -0.510212208 0. detK is 0.0076172499 in linsolve -0.110409032 0.586542544 -0.569429681 -0.000550146143 0. -0.297236494 -0.0805538923 -0.00144765056 0. 0. 0.232108728 0.000645821454 dstep by linsolve would be 0.0125003268 0.00411630703 0.00278240917 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 36 |rgnorm| 0.0030357519 in linsolve -0.110409032 0.586542544 -0.569429681 0.0105159143 0. -0.297236494 -0.0805538923 -0.00601682804 0. 0. 0.232108728 -0.000169608027 pred-step length 0.0168730824 pred-step by RGF3 would be 0.0171132912 0.0204405954 -0.000730726621 tminNT of Ag 0.0199007976 pred-step length 0.0120000001 pred-step by Branin is 0.00475124235 0.0163689341 -0.00348208442 along NT |Ag| = 0.0199007976 at node 36 hc 1.41926019 nc 1.77053227 w 41.8997818 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.44810063714145 1.49937312094952 44.47572108347082 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.41926019 nc 1.77053227 w 41.8997818 kette( 37) in angstroem,degree HCNvri2 hc 1.41926019 nc 1.77053227 w 41.8997818 Energy -92.5464267 at iter 0kete( 37) iterNT= 1 grad -0.02548720000000 0.26336240000000 0.03749350000000 gradcont 0.13756620125010 0.49841832193109 -0.04958736310226 PES full gradient norm 0.354822874 rgeq 0.03280553888034 0.06492537869587 0.34749196237755 0.02363143465943 -0.02165233735106 -0.07099945524709 rgrad -0.00171879146 3.70206737E-06 -0.00492430961 PES reduced grad norm 0.00309533444 in QR 0.0924036735 0.960895043 0.26104076 0.182875932 -0.274080311 0.944159084 0.978783916 -0.0395056956 -0.201050604 tang from rgeq used 0.376068669 1.36020386 -0.289643782 rgeq*tang gives 1.38777878E-17 -3.46944695E-18 tang*G_ij*told 1.00078866 tang is 0.376068669 1.36020386 -0.289643782 tcov is -0.10700084420939 0.65679313787302 -0.50706111924945 K mat is 0.0328055389 0.0649253787 0.347491962 0.00171879146 0.0236314347 -0.0216523374 -0.0709994552 -3.70206737E-06 -0.107000844 0.656793138 -0.507061119 0. detK is 0.00774950672 in linsolve -0.114384565 0.600248678 -0.559322054 -0.000492185242 -3.46944695E-18 -0.275250576 -0.0973527884 -0.001479041 2.77555756E-17 -5.55111512E-17 0.246137847 0.000724188654 dstep by linsolve would be 0.0126530012 0.00433281157 0.00294220764 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 37 |rgnorm| 0.00309533444 in linsolve -0.114384565 0.600248678 -0.559322054 0.0107331942 -3.46944695E-18 -0.275250576 -0.0973527884 -0.00563343224 2.77555756E-17 -5.55111512E-17 0.246137847 -0.000131318918 pred-step length 0.0171088265 pred-step by RGF3 would be 0.0171658252 0.0206552581 -0.00053351778 tminNT of Ag 0.0201074712 pred-step length 0.0120000001 pred-step by Branin is 0.00466279922 0.0163727263 -0.00344052191 along NT |Ag| = 0.0201074712 at node 37 hc 1.42172763 nc 1.77919634 w 41.7026544 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.45434895106990 1.50253545519532 44.21012672376006 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.42172763 nc 1.77919634 w 41.7026544 kette( 38) in angstroem,degree HCNvri2 hc 1.42172763 nc 1.77919634 w 41.7026544 Energy -92.542387 at iter 0kete( 38) iterNT= 1 grad -0.02523540000000 0.26015490000000 0.03690330000000 gradcont 0.13646084038671 0.49233100932420 -0.04877158321683 PES full gradient norm 0.350483745 rgeq 0.02950193909817 0.06544887242370 0.34905839977613 0.02449474911847 -0.02177884091728 -0.07262840535647 rgrad -0.00175723999 1.22135705E-05 -0.00499652344 PES reduced grad norm 0.00314754388 in QR 0.0827858435 0.964104787 0.252286472 0.183657084 -0.263579013 0.946993231 0.979498126 -0.0320634356 -0.198885285 tang from rgeq used 0.362254381 1.35977345 -0.285576413 rgeq*tang gives -2.77555756E-17 3.46944695E-18 tang*G_ij*told 1.00073282 tang is 0.362254381 1.35977345 -0.285576413 tcov is -0.11515259166711 0.66080310638372 -0.50134396357989 K mat is 0.0295019391 0.0654488724 0.3490584 0.00175723999 0.0244947491 -0.0217788409 -0.0726284054 -1.22135705E-05 -0.115152592 0.660803106 -0.501343964 0. detK is 0.00786364576 in linsolve -0.121369174 0.615442835 -0.545854762 -0.000424678005 -3.46944695E-18 -0.250297292 -0.11618182 -0.00150477221 -1.38777878E-17 5.55111512E-17 0.258856689 0.000802091488 dstep by linsolve would be 0.0127554305 0.00457364936 0.00309859286 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 38 |rgnorm| 0.00314754388 in linsolve -0.121369174 0.615442835 -0.545854762 0.0109606768 -3.46944695E-18 -0.250297292 -0.11618182 -0.00519079814 -1.38777878E-17 5.55111512E-17 0.258856689 -8.49888968E-05 pred-step length 0.0173289827 pred-step by RGF3 would be 0.0171024831 0.0208909309 -0.000328324128 tminNT of Ag 0.0202453459 pred-step length 0.0120000001 pred-step by Branin is 0.00450906544 0.0163740754 -0.00338716592 along NT |Ag| = 0.0202453459 at node 38 hc 1.42411373 nc 1.78786113 w 41.5085841 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.46059726499836 1.50569778944111 43.94453236404929 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.42411373 nc 1.78786113 w 41.5085841 kette( 39) in angstroem,degree HCNvri2 hc 1.42411373 nc 1.78786113 w 41.5085841 Energy -92.5383919 at iter 0kete( 39) iterNT= 1 grad -0.02496460000000 0.25676410000000 0.03630110000000 gradcont 0.13522951612231 0.48589376298932 -0.04792852697291 PES full gradient norm 0.345896333 rgeq 0.02624840296320 0.06571777466373 0.35036758037898 0.02532095481268 -0.02167284477211 -0.07411167858334 rgrad -0.00179333196 2.18376792E-05 -0.0050510349 PES reduced grad norm 0.00319187112 in QR 0.073433887 0.968147451 0.239369961 0.183855439 -0.249046136 0.950880224 0.980206428 -0.0258173618 -0.1962876 tang from rgeq used 0.342040953 1.35873347 -0.280479628 rgeq*tang gives -1.38777878E-17 0. tang*G_ij*told 1.00064332 tang is 0.342040953 1.35873347 -0.280479628 tcov is -0.12674454129862 0.66612528447148 -0.49295952468068 K mat is 0.026248403 0.0657177747 0.35036758 0.00179333196 0.0253209548 -0.0216728448 -0.0741116786 -2.18376792E-05 -0.126744541 0.666125284 -0.492959525 0. detK is 0.0079610572 in linsolve -0.131887483 0.631231503 -0.529238547 -0.000352718454 3.46944695E-18 -0.223736948 -0.135564683 -0.00152399535 -2.77555756E-17 2.77555756E-17 0.26979224 0.000877236715 dstep by linsolve would be 0.0127983185 0.00484141379 0.00325152686 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 39 |rgnorm| 0.00319187112 in linsolve -0.131887483 0.631231503 -0.529238547 0.0111793426 3.46944695E-18 -0.223736948 -0.135564683 -0.00471570436 -2.77555756E-17 2.77555756E-17 0.26979224 -3.08180199E-05 pred-step length 0.0175303202 pred-step by RGF3 would be 0.01690281 0.0211462156 -0.000114228711 tminNT of Ag 0.0203167787 pred-step length 0.0120000001 pred-step by Branin is 0.00427851863 0.0163690792 -0.00332107788 along NT |Ag| = 0.0203167787 at node 39 hc 1.42637782 nc 1.79652327 w 41.3183004 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.46684557892681 1.50886012368690 43.67893800433852 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.42637782 nc 1.79652327 w 41.3183004 kette( 40) in angstroem,degree HCNvri2 hc 1.42637782 nc 1.79652327 w 41.3183004 Energy -92.5344437 at iter 0kete( 40) iterNT= 1 grad -0.02467300000000 0.25318550000000 0.03568390000000 gradcont 0.13387006512553 0.47909969429077 -0.04706080542425 PES full gradient norm 0.341055423 rgeq 0.02305411993541 0.06570377256961 0.35140368997792 0.02610655348328 -0.02131309224865 -0.07546396534016 rgrad -0.00182560913 3.18611687E-05 -0.00509023406 PES reduced grad norm 0.00322812298 in QR 0.0643545594 0.972994569 0.221675572 0.183409184 -0.229884289 0.955779412 0.980927909 -0.0208514271 -0.193250243 tang from rgeq used 0.314640852 1.35660978 -0.274294639 rgeq*tang gives 1.38777878E-17 -1.04083409E-17 tang*G_ij*told 1.00051435 tang is 0.314640852 1.35660978 -0.274294639 tcov is -0.14214185215851 0.67266387213935 -0.48189511643647 K mat is 0.0230541199 0.0657037726 0.35140369 0.00182560913 0.0261065535 -0.0213130922 -0.0754639653 -3.18611687E-05 -0.142141852 0.672663872 -0.481895116 0. detK is 0.00804482963 in linsolve -0.14634668 0.646788553 -0.509944354 -0.000281906132 0. -0.197262479 -0.153955557 -0.0015358325 0. 5.55111512E-17 0.278669533 0.000946367414 dstep by linsolve would be 0.0127885322 0.00513527103 0.00339602038 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 40 |rgnorm| 0.00322812298 in linsolve -0.14634668 0.646788553 -0.509944354 0.0113733104 0. -0.197262479 -0.153955557 -0.00424038081 0. 5.55111512E-17 0.278669533 2.91166978E-05 pred-step length 0.0177114285 pred-step by RGF3 would be 0.0165642225 0.0214145885 0.000104484683 tminNT of Ag 0.0203287306 pred-step length 0.0120000001 pred-step by Branin is 0.00396142539 0.0163520556 -0.0032416769 along NT |Ag| = 0.0203287306 at node 40 hc 1.42847412 nc 1.8051764 w 41.132566 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.42847411504537 1.80517639928436 41.13256598048778 42 1.47309389285526 1.51202245793270 43.41334364462776 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.42847412 nc 1.8051764 w 41.132566 kette( 41) in angstroem,degree HCNvri2 hc 1.42847412 nc 1.8051764 w 41.132566 Energy -92.5305458 at iter 0kete( 41) iterNT= 1 grad -0.02436140000000 0.24942490000000 0.03505120000000 gradcont 0.13238247953470 0.47195962837436 -0.04617229977845 PES full gradient norm 0.335968852 rgeq 0.01992627267289 0.06539310908392 0.35216770297406 0.02685085005830 -0.02069228919061 -0.07671421229515 rgrad -0.00185433583 4.21487311E-05 -0.0051155769 PES reduced grad norm 0.00325712681 in QR 0.0555449457 0.978475632 0.198746562 0.182284803 -0.205646186 0.961499816 0.981675613 -0.0171779772 -0.189783844 tang from rgeq used 0.279629347 1.35279606 -0.267019122 rgeq*tang gives 0. 3.46944695E-18 tang*G_ij*told 1.00034754 tang is 0.279629347 1.35279606 -0.267019122 tcov is -0.16147967083791 0.68014948109861 -0.46832195432449 K mat is 0.0199262727 0.0653931091 0.352167703 0.00185433583 0.0268508501 -0.0206922892 -0.0767142123 -4.21487311E-05 -0.161479671 0.680149481 -0.468321954 0. detK is 0.00811994567 in linsolve -0.16490515 0.661488612 -0.488656799 -0.000217205296 0. -0.172454523 -0.170066327 -0.00154134414 0. -2.77555756E-17 0.285525115 0.00100867138 dstep by linsolve would be 0.0127263288 0.00545391745 0.00353268883 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 41 |rgnorm| 0.00325712681 in linsolve -0.16490515 0.661488612 -0.488656799 0.0115335257 0. -0.172454523 -0.170066327 -0.00379596221 0. -2.77555756E-17 0.285525115 9.37833892E-05 pred-step length 0.017873766 pred-step by RGF3 would be 0.016081881 0.0216874703 0.000328459334 tminNT of Ag 0.0202935245 pred-step length 0.0120000001 pred-step by Branin is 0.0035522057 0.0163156661 -0.00314903592 along NT |Ag| = 0.0202935245 at node 41 hc 1.43035386 nc 1.81381028 w 40.9521395 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.42847411504537 1.80517639928436 41.13256598048778 42 1.43035386084599 1.81381027564489 40.95213951126883 43 1.47934220678372 1.51518479217849 43.14774928491699 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.43035386 nc 1.81381028 w 40.9521395 kette( 42) in angstroem,degree HCNvri2 hc 1.43035386 nc 1.81381028 w 40.9521395 Energy -92.5267034 at iter 0kete( 42) iterNT= 1 grad -0.02403480000000 0.24550180000000 0.03442790000000 gradcont 0.13076412000422 0.46450296109317 -0.04526210830093 PES full gradient norm 0.330658644 rgeq 0.01688298346688 0.06478064786067 0.35266365579530 0.02755091408374 -0.01981633835143 -0.07790185139531 rgrad -0.00188302817 5.57586791E-05 -0.00510481159 PES reduced grad norm 0.00327445944 in QR 0.047032878 0.984260271 0.170351482 0.180466937 -0.176106665 0.967686999 0.982455899 -0.0147702944 -0.185909239 tang from rgeq used 0.237058776 1.3466199 -0.258708737 rgeq*tang gives 0. 0. tang*G_ij*told 1.00015231 tang is 0.237058776 1.3466199 -0.258708737 tcov is -0.18460663948434 0.68815298200976 -0.45256347672800 K mat is 0.0168829835 0.0647806479 0.352663656 0.00188302817 0.0275509141 -0.0198163384 -0.0779018514 -5.57586791E-05 -0.184606639 0.688152982 -0.452563477 0. detK is 0.00819193431 in linsolve -0.187413178 0.674925202 -0.46610367 -0.000161434384 -6.9388939E-18 -0.150398531 -0.183124905 -0.00154286648 5.55111512E-17 2.77555756E-17 0.290631539 0.00106883399 dstep by linsolve would be 0.0125326706 0.00578065246 0.00367762561 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 42 |rgnorm| 0.00327445944 in linsolve -0.187413178 0.674925202 -0.46610367 0.011658864 -6.9388939E-18 -0.150398531 -0.183124905 -0.0034047102 5.55111512E-17 2.77555756E-17 0.290631539 0.000166566964 pred-step length 0.0180024719 pred-step by RGF3 would be 0.0153773759 0.0219400914 0.000573120746 tminNT of Ag 0.0202253251 pred-step length 0.0120000001 pred-step by Branin is 0.00304963175 0.0162514665 -0.0030437089 along NT |Ag| = 0.0202253251 at node 42 hc 1.43196766 nc 1.82241018 w 40.7777478 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.42847411504537 1.80517639928436 41.13256598048778 42 1.43035386084599 1.81381027564489 40.95213951126883 43 1.43196765604115 1.82241017904456 40.77774783582991 44 1.48559052071217 1.51834712642428 42.88215492520622 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.43196766 nc 1.82241018 w 40.7777478 kette( 43) in angstroem,degree HCNvri2 hc 1.43196766 nc 1.82241018 w 40.7777478 Energy -92.5229231 at iter 0kete( 43) iterNT= 1 grad -0.02369150000000 0.24143160000000 0.03380100000000 gradcont 0.12903043832637 0.45676459423462 -0.04434004587296 PES full gradient norm 0.325148791 rgeq 0.01392379158211 0.06388547745694 0.35292659838416 0.02821269871764 -0.01870980989772 -0.07907355808260 rgrad -0.00190836707 7.01509992E-05 -0.00507382765 PES reduced grad norm 0.00328310891 in QR 0.0387922481 0.989861527 0.136635717 0.177987531 -0.141396818 0.97382102 0.983267817 -0.0134572526 -0.18166811 tang from rgeq used 0.187658665 1.33746839 -0.249507199 rgeq*tang gives 1.38777878E-17 -3.46944695E-18 tang*G_ij*told 0.999951107 tang is 0.187658665 1.33746839 -0.249507199 tcov is -0.21099678885301 0.69611072864990 -0.43513485475912 K mat is 0.0139237916 0.0638854775 0.352926598 0.00190836707 0.0282126987 -0.0187098099 -0.0790735581 -7.01509992E-05 -0.210996789 0.696110729 -0.435134855 0. detK is 0.00826787055 in linsolve -0.213329495 0.686803552 -0.442954478 -0.000115279682 6.9388939E-18 -0.131538735 -0.192696119 -0.00153874027 -2.77555756E-17 -2.77555756E-17 0.294638234 0.00112506667 dstep by linsolve would be 0.012263872 0.00610418137 0.00381846802 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 43 |rgnorm| 0.00328310891 in linsolve -0.213329495 0.686803552 -0.442954478 0.0117535034 6.9388939E-18 -0.131538735 -0.192696119 -0.00307293826 -2.77555756E-17 -2.77555756E-17 0.294638234 0.000242894341 pred-step length 0.0181085724 pred-step by RGF3 would be 0.014515776 0.0221538022 0.000824381607 tminNT of Ag 0.0201423138 pred-step length 0.0120000001 pred-step by Branin is 0.00246261843 0.0161516751 -0.00292777902 along NT |Ag| = 0.0201423138 at node 43 hc 1.43327082 nc 1.83095728 w 40.6099985 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.42847411504537 1.80517639928436 41.13256598048778 42 1.43035386084599 1.81381027564489 40.95213951126883 43 1.43196765604115 1.82241017904456 40.77774783582991 44 1.43327081724580 1.83095727512485 40.60999845309198 45 1.49183883464063 1.52150946067008 42.61656056549546 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.43327082 nc 1.83095728 w 40.6099985 kette( 44) in angstroem,degree HCNvri2 hc 1.43327082 nc 1.83095728 w 40.6099985 Energy -92.5192132 at iter 0kete( 44) iterNT= 1 grad -0.02333120000000 0.23723820000000 0.03315960000000 gradcont 0.12720074168123 0.44879542700857 -0.04341653169690 PES full gradient norm 0.319474578 rgeq 0.01104701972238 0.06274033154605 0.35300305371039 0.02884389625790 -0.01741024032056 -0.08027678288559 rgrad -0.00192769159 8.30662948E-05 -0.00503773842 PES reduced grad norm 0.0032858945 in QR 0.0307969177 0.994695948 0.0981403076 0.174907701 -0.102035 0.979283491 0.984103067 -0.0129934174 -0.177122345 tang from rgeq used 0.132779898 1.32493126 -0.239639425 rgeq*tang gives 1.38777878E-17 0. tang*G_ij*told 0.999770307 tang is 0.132779898 1.32493126 -0.239639425 tcov is -0.23980892272689 0.70342194607541 -0.41669302779298 K mat is 0.0110470197 0.0627403315 0.353003054 0.00192769159 0.0288438963 -0.0174102403 -0.0802767829 -8.30662948E-05 -0.239808923 0.703421946 -0.416693028 0. detK is 0.00835424673 in linsolve -0.241789839 0.696869418 -0.419830886 -7.81641259E-05 6.9388939E-18 -0.115822771 -0.198591792 -0.00152699163 -8.32667268E-17 -1.38777878E-17 0.298315143 0.00117689498 dstep by linsolve would be 0.0119748429 0.00641945635 0.00394513994 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 44 |rgnorm| 0.0032858945 in linsolve -0.241789839 0.696869418 -0.419830886 0.0118235233 6.9388939E-18 -0.115822771 -0.198591792 -0.0027973931 -8.32667268E-17 -1.38777878E-17 0.298315143 0.000319038147 pred-step length 0.0182018466 pred-step by RGF3 would be 0.0135682017 0.0223186316 0.00106946682 tminNT of Ag 0.0200611078 pred-step length 0.0120000001 pred-step by Branin is 0.00180778733 0.0160109783 -0.0028043177 along NT |Ag| = 0.0200611078 at node 44 hc 1.43422746 nc 1.83942992 w 40.4493229 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.42847411504537 1.80517639928436 41.13256598048778 42 1.43035386084599 1.81381027564489 40.95213951126883 43 1.43196765604115 1.82241017904456 40.77774783582991 44 1.43327081724580 1.83095727512485 40.60999845309198 45 1.43422745684801 1.83942991768215 40.44932288333040 46 1.49808714856908 1.52467179491587 42.35096620578469 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.43422746 nc 1.83942992 w 40.4493229 kette( 45) in angstroem,degree HCNvri2 hc 1.43422746 nc 1.83942992 w 40.4493229 Energy -92.5155829 at iter 0kete( 45) iterNT= 1 grad -0.02295920000000 0.23296050000000 0.03251430000000 gradcont 0.12529132162290 0.44066639272591 -0.04249764539538 PES full gradient norm 0.313686937 rgeq 0.00825783320889 0.06138710894359 0.35294146694225 0.02945036639539 -0.01596524957145 -0.08155664436520 rgrad -0.0019428743 9.54277574E-05 -0.00499206063 PES reduced grad norm 0.00328288584 in QR 0.023044984 0.99817449 0.0558266634 0.171311881 -0.0589583046 0.983451147 0.984947292 -0.0130998452 -0.172357843 tang from rgeq used 0.0743031697 1.30893614 -0.229401746 rgeq*tang gives 0. 0. tang*G_ij*told 0.999637021 tang is 0.0743031697 1.30893614 -0.229401746 tcov is -0.26996715740488 0.70955470041338 -0.39798137732610 K mat is 0.00825783321 0.0613871089 0.352941467 0.0019428743 0.0294503664 -0.0159652496 -0.0815566444 -9.54277574E-05 -0.269967157 0.7095547 -0.397981377 0. detK is 0.00845552073 in linsolve -0.27169428 0.704908926 -0.39733836 -4.87075012E-05 1.04083409E-17 -0.102929805 -0.200776912 -0.00150709813 -5.55111512E-17 -1.38777878E-17 0.302356084 0.00122888153 dstep by linsolve would be 0.0116547867 0.00671399401 0.00406435193 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 45 |rgnorm| 0.00328288584 in linsolve -0.27169428 0.704908926 -0.39733836 0.0118750103 1.04083409E-17 -0.102929805 -0.200776912 -0.00257113775 -5.55111512E-17 -1.38777878E-17 0.302356084 0.000396549363 pred-step length 0.0182831078 pred-step by RGF3 would be 0.0125464247 0.0224212279 0.00131153096 tminNT of Ag 0.0199937632 pred-step length 0.0120000001 pred-step by Branin is 0.00110721846 0.0158279824 -0.0026769481 along NT |Ag| = 0.0199937632 at node 45 hc 1.43481337 nc 1.84780572 w 40.2959451 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.42847411504537 1.80517639928436 41.13256598048778 42 1.43035386084599 1.81381027564489 40.95213951126883 43 1.43196765604115 1.82241017904456 40.77774783582991 44 1.43327081724580 1.83095727512485 40.60999845309198 45 1.43422745684801 1.83942991768215 40.44932288333040 46 1.43481337146726 1.84780572303087 40.29594505391628 47 1.50433546249753 1.52783412916167 42.08537184607393 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.43481337 nc 1.84780572 w 40.2959451 kette( 46) in angstroem,degree HCNvri2 hc 1.43481337 nc 1.84780572 w 40.2959451 Energy -92.5120411 at iter 0kete( 46) iterNT= 1 grad -0.02258090000000 0.22864000000000 0.03187580000000 gradcont 0.12332133052386 0.43245403543026 -0.04158945061364 PES full gradient norm 0.307840675 rgeq 0.00556013103253 0.05987460202046 0.35279380794926 0.03003837545514 -0.01442674410321 -0.08294992576263 rgrad -0.00195564781 0.000108100152 -0.00493263919 PES reduced grad norm 0.00327429541 in QR 0.0155362236 0.999819112 0.0109712538 0.167302748 -0.0134172984 0.985814266 0.985783149 -0.0134803099 -0.16748094 tang from rgeq used 0.0143543207 1.28979736 -0.219124921 rgeq*tang gives 0. 0. tang*G_ij*told 0.9995657 tang is 0.0143543207 1.28979736 -0.219124921 tcov is -0.30033267871019 0.71414524384211 -0.37973054129447 K mat is 0.00556013103 0.059874602 0.352793808 0.00195564781 0.0300383755 -0.0144267441 -0.0829499258 -0.000108100152 -0.300332679 0.714145244 -0.379730541 0. detK is 0.00857387812 in linsolve -0.301882323 0.710812072 -0.376025295 -2.52631724E-05 0. -0.0924268747 -0.199299661 -0.00147803911 -5.55111512E-17 1.38777878E-17 0.307284995 0.00128491485 dstep by linsolve would be 0.0112982278 0.00697487463 0.00418150861 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 46 |rgnorm| 0.00327429541 in linsolve -0.301882323 0.710812072 -0.376025295 0.0119131377 0. -0.0924268747 -0.199299661 -0.00238452411 -5.55111512E-17 1.38777878E-17 0.307284995 0.000476909242 pred-step length 0.0183540631 pred-step by RGF3 would be 0.0114704796 0.022452443 0.00155200954 tminNT of Ag 0.019946935 pred-step length 0.0120000001 pred-step by Branin is 0.000386208449 0.0156059594 -0.00254966593 along NT |Ag| = 0.019946935 at node 46 hc 1.43501774 nc 1.85606404 w 40.14986 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.42847411504537 1.80517639928436 41.13256598048778 42 1.43035386084599 1.81381027564489 40.95213951126883 43 1.43196765604115 1.82241017904456 40.77774783582991 44 1.43327081724580 1.83095727512485 40.60999845309198 45 1.43422745684801 1.83942991768215 40.44932288333040 46 1.43481337146726 1.84780572303087 40.29594505391628 47 1.43501774412242 1.85606403889179 40.14985995557738 48 1.51058377642599 1.53099646340746 41.81977748636317 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.43501774 nc 1.85606404 w 40.14986 kette( 47) in angstroem,degree HCNvri2 hc 1.43501774 nc 1.85606404 w 40.14986 Energy -92.5085958 at iter 0kete( 47) iterNT= 1 grad -0.02220160000000 0.22431640000000 0.03124760000000 gradcont 0.12131104622229 0.42423295908063 -0.04069874995479 PES full gradient norm 0.301989019 rgeq 0.00295072129329 0.05825458991300 0.35261821894528 0.03061611665267 -0.01284556193571 -0.08448344774917 rgrad -0.00196774965 0.000121310424 -0.00486233182 PES reduced grad norm 0.00326265813 in QR 0.00825584411 0.99935343 -0.0349937532 0.162990932 0.0331820968 0.986069422 0.986593025 -0.0138444999 -0.162611601 tang from rgeq used -0.0450046598 1.26816117 -0.209131033 rgeq*tang gives 0. 0. tang*G_ij*told 0.999556926 tang is -0.0450046598 1.26816117 -0.209131033 tcov is -0.32986961100453 0.71704517843719 -0.36257402767610 K mat is 0.00295072129 0.0582545899 0.352618219 0.00196774965 0.0306161167 -0.0128455619 -0.0844834477 -0.000121310424 -0.329869611 0.717045178 -0.362574028 0. detK is 0.00870952993 in linsolve -0.331300488 0.71461652 -0.35634139 -6.31519354E-06 -3.46944695E-18 -0.0838786167 -0.194237261 -0.00143900431 1.11022302E-16 0. 0.313416157 0.00134758362 dstep by linsolve would be 0.0109228817 0.00719908978 0.00429966226 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 47 |rgnorm| 0.00326265813 in linsolve -0.331300488 0.71461652 -0.35634139 0.0119418573 -3.46944695E-18 -0.0838786167 -0.194237261 -0.0022280111 1.11022302E-16 0. 0.313416157 0.000561043078 pred-step length 0.0184235557 pred-step by RGF3 would be 0.0103828258 0.0224170239 0.00179008984 tminNT of Ag 0.0199226062 pred-step length 0.0120000001 pred-step by Branin is -0.000330063377 0.0153524353 -0.00242633594 along NT |Ag| = 0.0199226062 at node 47 hc 1.43484308 nc 1.8641882 w 40.0108411 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.42847411504537 1.80517639928436 41.13256598048778 42 1.43035386084599 1.81381027564489 40.95213951126883 43 1.43196765604115 1.82241017904456 40.77774783582991 44 1.43327081724580 1.83095727512485 40.60999845309198 45 1.43422745684801 1.83942991768215 40.44932288333040 46 1.43481337146726 1.84780572303087 40.29594505391628 47 1.43501774412242 1.85606403889179 40.14985995557738 48 1.43484308215180 1.86418819563868 40.01084114524052 49 1.51683209035444 1.53415879765325 41.55418312665240 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.43484308 nc 1.8641882 w 40.0108411 kette( 48) in angstroem,degree HCNvri2 hc 1.43484308 nc 1.8641882 w 40.0108411 Energy -92.5052527 at iter 0kete( 48) iterNT= 1 grad -0.02181860000000 0.22002470000000 0.03061410000000 gradcont 0.11929748715516 0.41607895106217 -0.03983729137987 PES full gradient norm 0.296184331 rgeq 0.00041781618594 0.05659079221061 0.35247740935685 0.03119392555348 -0.01127322416185 -0.08617967998495 rgrad -0.00197297267 0.000131198714 -0.00480299747 PES reduced grad norm 0.00324911551 in QR 0.00117038094 0.996745869 -0.0805996464 0.158521346 0.0793956344 0.984158176 0.987354857 -0.0139286044 -0.157912574 tang from rgeq used -0.101952715 1.24488881 -0.199747969 rgeq*tang gives -1.38777878E-17 0. tang*G_ij*told 0.99960161 tang is -0.101952715 1.24488881 -0.199747969 tcov is -0.35773153053851 0.71828006029127 -0.34718494052166 K mat is 0.000417816186 0.0565907922 0.352477409 0.00197297267 0.0311939256 -0.0112732242 -0.08617968 -0.000131198714 -0.357731531 0.71828006 -0.347184941 0. detK is 0.0088611619 in linsolve -0.359089242 0.716477708 -0.338795971 9.10153421E-06 -6.9388939E-18 -0.0769125619 -0.185694499 -0.00138612042 5.55111512E-17 6.9388939E-18 0.320841841 0.00141011404 dstep by linsolve would be 0.010614521 0.00741081683 0.00439504409 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 48 |rgnorm| 0.00324911551 in linsolve -0.359089242 0.716477708 -0.338795971 0.0119637298 -6.9388939E-18 -0.0769125619 -0.185694499 -0.00208998629 5.55111512E-17 6.9388939E-18 0.320841841 0.000641063956 pred-step length 0.0184928684 pred-step by RGF3 would be 0.0093910884 0.0223494827 0.00199806843 tminNT of Ag 0.0199190167 pred-step length 0.0120000001 pred-step by Branin is -0.0010178113 0.0150781638 -0.00231134994 along NT |Ag| = 0.0199190167 at node 48 hc 1.43430448 nc 1.87216721 w 39.8784105 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.42847411504537 1.80517639928436 41.13256598048778 42 1.43035386084599 1.81381027564489 40.95213951126883 43 1.43196765604115 1.82241017904456 40.77774783582991 44 1.43327081724580 1.83095727512485 40.60999845309198 45 1.43422745684801 1.83942991768215 40.44932288333040 46 1.43481337146726 1.84780572303087 40.29594505391628 47 1.43501774412242 1.85606403889179 40.14985995557738 48 1.43484308215180 1.86418819563868 40.01084114524052 49 1.43430447974805 1.87216721416258 39.87841054766547 50 1.52308040428290 1.53732113189905 41.28858876694164 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.43430448 nc 1.87216721 w 39.8784105 kette( 49) in angstroem,degree HCNvri2 hc 1.43430448 nc 1.87216721 w 39.8784105 Energy -92.5020151 at iter 0kete( 49) iterNT= 1 grad -0.02143860000000 0.21579650000000 0.02998870000000 gradcont 0.11729175156170 0.40804702121883 -0.03900579693537 PES full gradient norm 0.290466547 rgeq -0.00204087352524 0.05491889413835 0.35241541815290 0.03177679793194 -0.00974325457399 -0.08804493699822 rgrad -0.00197534554 0.000139766294 -0.00474600345 PES reduced grad norm 0.00323436669 in QR -0.00572194563 0.992178949 -0.124692395 0.153974718 0.124081552 0.980252801 0.98805822 -0.0135905231 -0.153480462 tang from rgeq used -0.155297683 1.22085224 -0.191151676 rgeq*tang gives 1.38777878E-17 -3.46944695E-18 tang*G_ij*told 0.999675677 tang is -0.155297683 1.22085224 -0.191151676 tcov is -0.38341843623399 0.71806726069673 -0.33377673999832 K mat is -0.00204087353 0.0549188941 0.352415418 0.00197534554 0.0317767979 -0.00974325457 -0.088044937 -0.000139766294 -0.383418436 0.718067261 -0.33377674 0. detK is 0.0090256172 in linsolve 0.384738388 -0.71669978 0.323490294 -2.2022122E-05 0. -0.0712252207 -0.173862324 -0.00132063222 0. 0. -0.329365105 -0.00147545593 dstep by linsolve would be 0.0103459571 0.00760659857 0.00447969717 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 49 |rgnorm| 0.00323436669 in linsolve 0.384738388 -0.71669978 0.323490294 -0.0119808529 0. -0.0712252207 -0.173862324 -0.00196528897 0. 0. -0.329365105 -0.000719951621 pred-step length 0.018564009 pred-step by RGF3 would be 0.00848238486 0.0222568256 0.00218587704 tminNT of Ag 0.019930479 pred-step length 0.0120000001 pred-step by Branin is -0.00166289388 0.0147935916 -0.00220654053 along NT |Ag| = 0.019930479 at node 49 hc 1.43342451 nc 1.87999564 w 39.7519851 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.42847411504537 1.80517639928436 41.13256598048778 42 1.43035386084599 1.81381027564489 40.95213951126883 43 1.43196765604115 1.82241017904456 40.77774783582991 44 1.43327081724580 1.83095727512485 40.60999845309198 45 1.43422745684801 1.83942991768215 40.44932288333040 46 1.43481337146726 1.84780572303087 40.29594505391628 47 1.43501774412242 1.85606403889179 40.14985995557738 48 1.43484308215180 1.86418819563868 40.01084114524052 49 1.43430447974805 1.87216721416258 39.87841054766547 50 1.43342451443745 1.87999564360895 39.75198508716529 51 1.52932871821135 1.54048346614484 41.02299440723087 hc 1.43342451 nc 1.87999564 w 39.7519851 kette( 50) in angstroem,degree HCNvri2 hc 1.43342451 nc 1.87999564 w 39.7519851 Energy -92.4988835 at iter 0kete( 50) iterNT= 1 grad -0.02106360000000 0.21165550000000 0.02937110000000 gradcont 0.11531105591639 0.40018324681388 -0.03820752969670 PES full gradient norm 0.28486824 rgeq -0.00443430411969 0.05327625872066 0.35247572710472 0.03237096439999 -0.00828383899641 -0.09008184867089 rgrad -0.00197469123 0.00014659099 -0.00469553499 PES reduced grad norm 0.00321936648 in QR -0.0124382004 0.985985545 -0.166366449 0.149439634 0.166343725 0.974678183 0.988692615 -0.0127384986 -0.149414335 tang from rgeq used -0.204287118 1.19684106 -0.183471031 rgeq*tang gives 0. -3.46944695E-18 tang*G_ij*told 0.999763004 tang is -0.204287118 1.19684106 -0.183471031 tcov is -0.40666754056783 0.71667960749339 -0.32251129787476 K mat is -0.00443430412 0.0532762587 0.352475727 0.00197469123 0.0323709644 -0.008283839 -0.0900818487 -0.00014659099 -0.406667541 0.716679607 -0.322511298 0. detK is 0.00919965841 in linsolve 0.407977978 -0.715613949 0.310496797 -3.30941224E-05 6.9388939E-18 -0.0665831613 -0.158949798 -0.00124259467 -1.11022302E-16 0. -0.338665197 -0.00154134929 dstep by linsolve would be 0.0101321091 0.00779738775 0.00455124796 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 50 |rgnorm| 0.00321936648 in linsolve 0.407977978 -0.715613949 0.310496797 -0.0119945499 6.9388939E-18 -0.0665831613 -0.158949798 -0.00184891601 -1.11022302E-16 0. -0.338665197 -0.000795726247 pred-step length 0.0186384536 pred-step by RGF3 would be 0.0076806637 0.0221594806 0.00234959557 tminNT of Ag 0.0199511915 pred-step length 0.0120000001 pred-step by Branin is -0.00225565489 0.0145085103 -0.00211341678 along NT |Ag| = 0.0199511915 at node 50 hc 1.43223087 nc 1.88767321 w 39.6308952 1 1.37312087000000 1.46142511000000 47.66285340000000 2 1.37142742229853 1.46905590991152 47.64933848198179 3 1.37132203526555 1.47747497042343 47.55417217258674 4 1.37072983667437 1.48569803234856 47.48274535891802 5 1.37033553244760 1.49400369595118 47.40069740566406 6 1.37012511887330 1.50237949762594 47.30877992223871 7 1.37009449921469 1.51081765008631 47.20726235876180 8 1.37023053960086 1.51930787767541 47.09687355112811 9 1.37052349846153 1.52784200575275 46.97818150015284 10 1.37096492591823 1.53641299574790 46.85169823223159 11 1.37154653752685 1.54501452854012 46.71793340813558 12 1.37226059882870 1.55364105057210 46.57737465780398 13 1.37309985789050 1.56228769291171 46.43049054955765 14 1.37405767366078 1.57095023182311 46.27772318337468 15 1.37512796496658 1.57962501641201 46.11949156977290 16 1.37630521423979 1.58830890564571 45.95618898040689 17 1.37758438202909 1.59699921014495 45.78818876507741 18 1.37896012907221 1.60569358122866 45.61587706580204 19 1.38042918851085 1.61439017535556 45.43955076927374 20 1.38198753267970 1.62308736778317 45.25953956509586 21 1.38363227375644 1.63178386121975 45.07612558696518 22 1.38536052794714 1.64047859064413 44.88959179276345 23 1.38716974888339 1.64917071627580 44.70020731577730 24 1.38905747300747 1.65785960256074 44.50823815189190 25 1.39102166067732 1.66654480154085 44.31393295603852 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39517108990730 1.68390318151353 43.91930987658763 28 1.39735186987844 1.69257628415355 43.71949278578261 29 1.39959986374644 1.70124553238483 43.51834866906191 30 1.40191167875103 1.70991127195571 43.31615013976487 31 1.40428292960875 1.71857400406569 43.11318843077262 32 1.40670781573900 1.72723438705414 42.90977959718199 33 1.40917861393409 1.73589323457133 42.70627202541398 34 1.41168498907244 1.74455148934971 42.50305500514087 35 1.41421333463840 1.75321016261384 42.30056447755611 36 1.41674593665276 1.76187020392803 42.09929057683588 37 1.41926018515517 1.77053226849369 41.89978183394992 38 1.42172763158304 1.77919633981645 41.70265444762956 39 1.42411372561750 1.78786112504186 41.50858413429725 40 1.42637781956667 1.79652326639675 41.31830038708514 41 1.42847411504537 1.80517639928436 41.13256598048778 42 1.43035386084599 1.81381027564489 40.95213951126883 43 1.43196765604115 1.82241017904456 40.77774783582991 44 1.43327081724580 1.83095727512485 40.60999845309198 45 1.43422745684801 1.83942991768215 40.44932288333040 46 1.43481337146726 1.84780572303087 40.29594505391628 47 1.43501774412242 1.85606403889179 40.14985995557738 48 1.43484308215180 1.86418819563868 40.01084114524052 49 1.43430447974805 1.87216721416258 39.87841054766547 50 1.43342451443745 1.87999564360895 39.75198508716529 51 1.43223087359372 1.88767321459892 39.63089522456629 hc 1.43223087 nc 1.88767321 w 39.6308952 kette( 51) in angstroem,degree HCNvri2 hc 1.43223087 nc 1.88767321 w 39.6308952 Energy -92.4958564 at iter 0kete( 51) iterNT= 1 grad -0.02069560000000 0.20761920000000 0.02876280000000 gradcont 0.11336774180971 0.39252078918254 -0.03744369066988 PES full gradient norm 0.279413044 rgeq -0.00677224911216 0.05169159460796 0.35269533227975 0.03298181069958 -0.00691456503780 -0.09228908448324 rgrad -0.00197143275 0.000151699684 -0.00465290641 PES reduced grad norm 0.00320474471 in QR -0.0189950242 0.978571997 -0.205026916 0.144986263 0.205592331 0.967838198 0.989251319 -0.0113419763 -0.145784728 tang from rgeq used -0.248591574 1.173487 -0.17676145 rgeq*tang gives 0. 0. tang*G_ij*told 0.999850398 tang is -0.248591574 1.173487 -0.17676145 tcov is -0.42742287846406 0.71440797519952 -0.31340431642617 K mat is -0.00677224911 0.0516915946 0.352695332 0.00197143275 0.0329818107 -0.00691456504 -0.0922890845 -0.000151699684 -0.427422878 0.714407975 -0.313404316 0. detK is 0.00938018572 in linsolve 0.428746989 -0.713550053 0.299766008 -4.28093128E-05 -6.9388939E-18 -0.0628085123 -0.141207466 -0.00115285094 5.55111512E-17 0. -0.348330777 -0.00160582127 dstep by linsolve would be 0.0099754645 0.00799060284 0.00461004706 Predictor steps only ************* pstl= 0.0120000001 Nr j in vri2 is = 51 |rgnorm| 0.00320474471 j1 in iteration= ( 2 1) j in vri4 1 hc 1.38035731 nc 1.51165357 w 46.7135492 j in vri4 2 hc 1.37915123 nc 1.50328216 w 46.8717666 j in vri4 3 hc 1.37794516 nc 1.49491075 w 47.0299839 j in vri4 4 hc 1.37673909 nc 1.48653934 w 47.1882013 j in vri4 5 hc 1.37553302 nc 1.47816793 w 47.3464187 j in vri4 6 hc 1.37432694 nc 1.46979652 w 47.504636 cycle j1 in vri3 is = 2 j1 in iteration= ( 3 1) j in vri4 1 hc 1.3804629 nc 1.51071416 w 46.7287203 j in vri4 2 hc 1.37923923 nc 1.50249932 w 46.8844091 j in vri4 3 hc 1.37801556 nc 1.49428448 w 47.040098 j in vri4 4 hc 1.37679189 nc 1.48606964 w 47.1957868 j in vri4 5 hc 1.37556821 nc 1.47785479 w 47.3514757 j in vri4 6 hc 1.37434454 nc 1.46963995 w 47.5071645 tmin with gmat-norm 0.00287034937 tmin with gmat-norm 0.00238493952 tmin with gmat-norm 0.00190378451 tmin with gmat-norm 0.00142588112 tmin with gmat-norm 0.000950166284 tmin with gmat-norm 0.000475430638 cycle j1 in vri3 is = 3 j1 in iteration= ( 4 1) j in vri4 1 hc 1.38052754 nc 1.50975668 w 46.7446119 j in vri4 2 hc 1.37929309 nc 1.50170142 w 46.8976522 j in vri4 3 hc 1.37805865 nc 1.49364616 w 47.0506924 j in vri4 4 hc 1.3768242 nc 1.4855909 w 47.2037327 j in vri4 5 hc 1.37558976 nc 1.47753563 w 47.3567729 j in vri4 6 hc 1.37435531 nc 1.46948037 w 47.5098132 tmin with gmat-norm 0.00281853319 tmin with gmat-norm 0.00234251547 tmin with gmat-norm 0.0018703499 tmin with gmat-norm 0.001401106 tmin with gmat-norm 0.000933772324 tmin with gmat-norm 0.000467274364 cycle j1 in vri3 is = 4 j1 in iteration= ( 5 1) j in vri4 1 hc 1.38054849 nc 1.50878178 w 46.7612942 j in vri4 2 hc 1.37931056 nc 1.500889 w 46.9115541 j in vri4 3 hc 1.37807262 nc 1.49299622 w 47.0618139 j in vri4 4 hc 1.37683468 nc 1.48510345 w 47.2120738 j in vri4 5 hc 1.37559674 nc 1.47721067 w 47.3623337 j in vri4 6 hc 1.37435881 nc 1.46931789 w 47.5125935 tmin with gmat-norm 0.00276486457 tmin with gmat-norm 0.00229844287 tmin with gmat-norm 0.00183553146 tmin with gmat-norm 0.00137525297 tmin with gmat-norm 0.00091666585 tmin with gmat-norm 0.000458742357 cycle j1 in vri3 is = 5 j1 in iteration= ( 6 1) j in vri4 1 hc 1.38052397 nc 1.50779078 w 46.7788244 j in vri4 2 hc 1.37929012 nc 1.50006317 w 46.9261626 j in vri4 3 hc 1.37805627 nc 1.49233556 w 47.0735007 j in vri4 4 hc 1.37682242 nc 1.48460795 w 47.2208389 j in vri4 5 hc 1.37558857 nc 1.47688033 w 47.3681771 j in vri4 6 hc 1.37435472 nc 1.46915272 w 47.5155152 tmin with gmat-norm 0.00270940384 tmin with gmat-norm 0.00225281305 tmin with gmat-norm 0.00179939369 tmin with gmat-norm 0.00134836117 tmin with gmat-norm 0.000898818539 tmin with gmat-norm 0.000449849999 cycle j1 in vri3 is = 6 j1 in iteration= ( 7 1) j in vri4 1 hc 1.38045366 nc 1.50678569 w 46.7972297 j in vri4 2 hc 1.37923153 nc 1.49922559 w 46.9415003 j in vri4 3 hc 1.3780094 nc 1.49166549 w 47.085771 j in vri4 4 hc 1.37678727 nc 1.4841054 w 47.2300416 j in vri4 5 hc 1.37556513 nc 1.4765453 w 47.3743122 j in vri4 6 hc 1.374343 nc 1.46898521 w 47.5185828 tmin with gmat-norm 0.00265225709 tmin with gmat-norm 0.00220568608 tmin with gmat-norm 0.00176200863 tmin with gmat-norm 0.00132049248 tmin with gmat-norm 0.000880349507 tmin with gmat-norm 0.000440617495 cycle j1 in vri3 is = 7 j1 in iteration= ( 8 1) j in vri4 1 hc 1.38033886 nc 1.50576897 w 46.8165108 j in vri4 2 hc 1.37913586 nc 1.49837833 w 46.9575679 j in vri4 3 hc 1.37793287 nc 1.49098768 w 47.098625 j in vri4 4 hc 1.37672987 nc 1.48359704 w 47.2396821 j in vri4 5 hc 1.37552687 nc 1.4762064 w 47.3807392 j in vri4 6 hc 1.37432387 nc 1.46881575 w 47.5217963 tmin with gmat-norm 0.0025936555 tmin with gmat-norm 0.00215723708 tmin with gmat-norm 0.00172353693 tmin with gmat-norm 0.00129177841 tmin with gmat-norm 0.000861264425 tmin with gmat-norm 0.000431068992 cycle j1 in vri3 is = 8 j1 in iteration= ( 9 1) j in vri4 1 hc 1.38018248 nc 1.50474332 w 46.8366407 j in vri4 2 hc 1.37900555 nc 1.49752362 w 46.9743428 j in vri4 3 hc 1.37782861 nc 1.49030392 w 47.112045 j in vri4 4 hc 1.37665168 nc 1.48308421 w 47.2497471 j in vri4 5 hc 1.37547474 nc 1.47586451 w 47.3874492 j in vri4 6 hc 1.37429781 nc 1.46864481 w 47.5251513 tmin with gmat-norm 0.00253380528 tmin with gmat-norm 0.00210772171 tmin with gmat-norm 0.0016841091 tmin with gmat-norm 0.00126234986 tmin with gmat-norm 0.000841661731 tmin with gmat-norm 0.000421272788 cycle j1 in vri3 is = 9 j1 in iteration= ( 10 1) j in vri4 1 hc 1.37998883 nc 1.50371133 w 46.8575677 j in vri4 2 hc 1.37884417 nc 1.49666363 w 46.991782 j in vri4 3 hc 1.37769951 nc 1.48961592 w 47.1259963 j in vri4 4 hc 1.37655485 nc 1.48256822 w 47.2602106 j in vri4 5 hc 1.37541019 nc 1.47552052 w 47.3944248 j in vri4 6 hc 1.37426553 nc 1.46847281 w 47.5286391 tmin with gmat-norm 0.00247299164 tmin with gmat-norm 0.00205732988 tmin with gmat-norm 0.00164399797 tmin with gmat-norm 0.00123233145 tmin with gmat-norm 0.000821653732 tmin with gmat-norm 0.000411266863 cycle j1 in vri3 is = 10 j1 in iteration= ( 11 1) j in vri4 1 hc 1.37976326 nc 1.50267526 w 46.8792189 j in vri4 2 hc 1.37865619 nc 1.49580024 w 47.0098247 j in vri4 3 hc 1.37754913 nc 1.48892521 w 47.1404304 j in vri4 4 hc 1.37644206 nc 1.48205019 w 47.2710362 j in vri4 5 hc 1.375335 nc 1.47517516 w 47.4016419 j in vri4 6 hc 1.37422793 nc 1.46830014 w 47.5322477 tmin with gmat-norm 0.00241150323 tmin with gmat-norm 0.00200632056 tmin with gmat-norm 0.00160328094 tmin with gmat-norm 0.001201865 tmin with gmat-norm 0.000801360439 tmin with gmat-norm 0.000401096506 cycle j1 in vri3 is = 11 j1 in iteration= ( 12 1) j in vri4 1 hc 1.3795117 nc 1.50163689 w 46.901507 j in vri4 2 hc 1.37844656 nc 1.49493493 w 47.0283981 j in vri4 3 hc 1.37738143 nc 1.48823296 w 47.1552892 j in vri4 4 hc 1.37631629 nc 1.481531 w 47.2821802 j in vri4 5 hc 1.37525115 nc 1.47482904 w 47.4090713 j in vri4 6 hc 1.37418601 nc 1.46812707 w 47.5359623 tmin with gmat-norm 0.00234953747 tmin with gmat-norm 0.00195488151 tmin with gmat-norm 0.00156224232 tmin with gmat-norm 0.00117110097 tmin with gmat-norm 0.000780859171 tmin with gmat-norm 0.000390813836 cycle j1 in vri3 is = 12 j1 in iteration= ( 13 1) j in vri4 1 hc 1.37924001 nc 1.50059743 w 46.9243411 j in vri4 2 hc 1.37822016 nc 1.49406871 w 47.0474265 j in vri4 3 hc 1.3772003 nc 1.48753999 w 47.1705119 j in vri4 4 hc 1.37618044 nc 1.48101127 w 47.2935972 j in vri4 5 hc 1.37516058 nc 1.47448255 w 47.4166826 j in vri4 6 hc 1.37414073 nc 1.46795383 w 47.539768 tmin with gmat-norm 0.0022873104 tmin with gmat-norm 0.00190316318 tmin with gmat-norm 0.00152095804 tmin with gmat-norm 0.00114017204 tmin with gmat-norm 0.00076021069 tmin with gmat-norm 0.000380488951 cycle j1 in vri3 is = 13 j1 in iteration= ( 14 1) j in vri4 1 hc 1.37895368 nc 1.49955766 w 46.9476295 j in vri4 2 hc 1.37798155 nc 1.49320223 w 47.0668335 j in vri4 3 hc 1.37700941 nc 1.48684681 w 47.1860375 j in vri4 4 hc 1.37603728 nc 1.48049138 w 47.3052415 j in vri4 5 hc 1.37506514 nc 1.47413596 w 47.4244454 j in vri4 6 hc 1.37409301 nc 1.46778053 w 47.5436494 tmin with gmat-norm 0.00222498156 tmin with gmat-norm 0.00185135883 tmin with gmat-norm 0.0014795594 tmin with gmat-norm 0.00110912882 tmin with gmat-norm 0.000739487096 tmin with gmat-norm 0.000370111665 cycle j1 in vri3 is = 14 j1 in iteration= ( 15 1) j in vri4 1 hc 1.37865759 nc 1.49851797 w 46.9712848 j in vri4 2 hc 1.3777348 nc 1.49233583 w 47.0865462 j in vri4 3 hc 1.37681202 nc 1.48615368 w 47.2018077 j in vri4 4 hc 1.37588923 nc 1.47997154 w 47.3170691 j in vri4 5 hc 1.37496644 nc 1.4737894 w 47.4323305 j in vri4 6 hc 1.37404366 nc 1.46760725 w 47.547592 tmin with gmat-norm 0.00216271118 tmin with gmat-norm 0.00179955214 tmin with gmat-norm 0.00143816892 tmin with gmat-norm 0.00107806171 tmin with gmat-norm 0.000718786401 tmin with gmat-norm 0.00035972755 cycle j1 in vri3 is = 15 j1 in iteration= ( 16 1) j in vri4 1 hc 1.37835588 nc 1.49747852 w 46.9952259 j in vri4 2 hc 1.37748338 nc 1.49146962 w 47.1064971 j in vri4 3 hc 1.37661088 nc 1.48546072 w 47.2177684 j in vri4 4 hc 1.37573837 nc 1.47945182 w 47.3290396 j in vri4 5 hc 1.37486587 nc 1.47344291 w 47.4403109 j in vri4 6 hc 1.37399337 nc 1.46743401 w 47.5515821 tmin with gmat-norm 0.00210050059 tmin with gmat-norm 0.00174782512 tmin with gmat-norm 0.00139684035 tmin with gmat-norm 0.00104705274 tmin with gmat-norm 0.000698085158 tmin with gmat-norm 0.000349361384 cycle j1 in vri3 is = 16 j1 in iteration= ( 17 1) j in vri4 1 hc 1.37805197 nc 1.49643932 w 47.0193787 j in vri4 2 hc 1.37723012 nc 1.49060362 w 47.1266245 j in vri4 3 hc 1.37640827 nc 1.48476791 w 47.2338703 j in vri4 4 hc 1.37558642 nc 1.47893221 w 47.3411161 j in vri4 5 hc 1.37476457 nc 1.47309651 w 47.4483618 j in vri4 6 hc 1.37394272 nc 1.46726081 w 47.5556076 tmin with gmat-norm 0.00203848969 tmin with gmat-norm 0.00169622831 tmin with gmat-norm 0.00135557055 tmin with gmat-norm 0.00101611759 tmin with gmat-norm 0.000677401612 tmin with gmat-norm 0.000338982516 cycle j1 in vri3 is = 17 j1 in iteration= ( 18 1) j in vri4 1 hc 1.37774856 nc 1.49540028 w 47.0436776 j in vri4 2 hc 1.37697728 nc 1.48973775 w 47.1468736 j in vri4 3 hc 1.376206 nc 1.48407522 w 47.2500695 j in vri4 4 hc 1.37543472 nc 1.47841269 w 47.3532655 j in vri4 5 hc 1.37466343 nc 1.47275017 w 47.4564615 j in vri4 6 hc 1.37389215 nc 1.46708764 w 47.5596574 tmin with gmat-norm 0.00197665663 tmin with gmat-norm 0.00164478049 tmin with gmat-norm 0.00131445485 tmin with gmat-norm 0.000985275953 tmin with gmat-norm 0.000656814778 tmin with gmat-norm 0.000328673978 cycle j1 in vri3 is = 18 j1 in iteration= ( 19 1) j in vri4 1 hc 1.3774478 nc 1.49436128 w 47.0680636 j in vri4 2 hc 1.37672664 nc 1.48887192 w 47.1671953 j in vri4 3 hc 1.37600549 nc 1.48338256 w 47.2663269 j in vri4 4 hc 1.37528433 nc 1.4778932 w 47.3654585 j in vri4 5 hc 1.37456318 nc 1.47240383 w 47.4645901 j in vri4 6 hc 1.37384202 nc 1.46691447 w 47.5637218 tmin with gmat-norm 0.00191506229 tmin with gmat-norm 0.00159351344 tmin with gmat-norm 0.00127347469 tmin with gmat-norm 0.000954514164 tmin with gmat-norm 0.000636300188 tmin with gmat-norm 0.000318389351 cycle j1 in vri3 is = 19 j1 in iteration= ( 20 1) j in vri4 1 hc 1.3771513 nc 1.49332222 w 47.0924845 j in vri4 2 hc 1.37647956 nc 1.48800604 w 47.187546 j in vri4 3 hc 1.37580783 nc 1.48268985 w 47.2826075 j in vri4 4 hc 1.37513609 nc 1.47737367 w 47.377669 j in vri4 5 hc 1.37446435 nc 1.47205748 w 47.4727304 j in vri4 6 hc 1.37379261 nc 1.4667413 w 47.5677919 tmin with gmat-norm 0.00185368191 tmin with gmat-norm 0.00154245229 tmin with gmat-norm 0.00123262638 tmin with gmat-norm 0.000923880492 tmin with gmat-norm 0.000615849401 tmin with gmat-norm 0.000308144938 cycle j1 in vri3 is = 20 j1 in iteration= ( 21 1) j in vri4 1 hc 1.37686032 nc 1.49228298 w 47.1168936 j in vri4 2 hc 1.37623708 nc 1.48714 w 47.2078869 j in vri4 3 hc 1.37561383 nc 1.48199702 w 47.2988802 j in vri4 4 hc 1.37499059 nc 1.47685404 w 47.3898735 j in vri4 5 hc 1.37436735 nc 1.47171107 w 47.4808668 j in vri4 6 hc 1.37374411 nc 1.46656809 w 47.5718601 tmin with gmat-norm 0.00179252677 tmin with gmat-norm 0.00149157893 tmin with gmat-norm 0.00119195547 tmin with gmat-norm 0.000893372467 tmin with gmat-norm 0.000595462836 tmin with gmat-norm 0.000297921149 cycle j1 in vri3 is = 21 j1 in iteration= ( 22 1) j in vri4 1 hc 1.37657577 nc 1.49124345 w 47.141249 j in vri4 2 hc 1.37599995 nc 1.48627373 w 47.2281831 j in vri4 3 hc 1.37542413 nc 1.481304 w 47.3151171 j in vri4 4 hc 1.37484832 nc 1.47633428 w 47.4020512 j in vri4 5 hc 1.3742725 nc 1.47136456 w 47.4889853 j in vri4 6 hc 1.37369669 nc 1.46639483 w 47.5759193 tmin with gmat-norm 0.00173158402 tmin with gmat-norm 0.00144085988 tmin with gmat-norm 0.00115141222 tmin with gmat-norm 0.000862932946 tmin with gmat-norm 0.000575160549 tmin with gmat-norm 0.000287755496 cycle j1 in vri3 is = 22 j1 in iteration= ( 23 1) j in vri4 1 hc 1.37629835 nc 1.49020356 w 47.1655128 j in vri4 2 hc 1.37576877 nc 1.48540715 w 47.2484029 j in vri4 3 hc 1.37523919 nc 1.48061074 w 47.331293 j in vri4 4 hc 1.37470961 nc 1.47581434 w 47.4141831 j in vri4 5 hc 1.37418003 nc 1.47101793 w 47.4970732 j in vri4 6 hc 1.37365045 nc 1.46622152 w 47.5799633 tmin with gmat-norm 0.00167085352 tmin with gmat-norm 0.00139033358 tmin with gmat-norm 0.00111099413 tmin with gmat-norm 0.000832642683 tmin with gmat-norm 0.000554943002 tmin with gmat-norm 0.000277628163 cycle j1 in vri3 is = 23 j1 in iteration= ( 24 1) j in vri4 1 hc 1.37602859 nc 1.48916325 w 47.1896501 j in vri4 2 hc 1.37554397 nc 1.48454023 w 47.2685173 j in vri4 3 hc 1.37505935 nc 1.4799172 w 47.3473846 j in vri4 4 hc 1.37457473 nc 1.47529418 w 47.4262518 j in vri4 5 hc 1.37409011 nc 1.47067116 w 47.505119 j in vri4 6 hc 1.37360549 nc 1.46604813 w 47.5839862 tmin with gmat-norm 0.00161030952 tmin with gmat-norm 0.00133991322 tmin with gmat-norm 0.00107071772 tmin with gmat-norm 0.000802427443 tmin with gmat-norm 0.000534794606 tmin with gmat-norm 0.000267530183 cycle j1 in vri3 is = 24 j1 in iteration= ( 25 1) j in vri4 1 hc 1.3757669 nc 1.48812248 w 47.2136282 j in vri4 2 hc 1.37532589 nc 1.48367292 w 47.288499 j in vri4 3 hc 1.37488489 nc 1.47922336 w 47.3633699 j in vri4 4 hc 1.37444388 nc 1.47477379 w 47.4382408 j in vri4 5 hc 1.37400288 nc 1.47032423 w 47.5131117 j in vri4 6 hc 1.37356187 nc 1.46587467 w 47.5879825 tmin with gmat-norm 0.00154991549 tmin with gmat-norm 0.00128967651 tmin with gmat-norm 0.00103054715 tmin with gmat-norm 0.00077229505 tmin with gmat-norm 0.000514698936 tmin with gmat-norm 0.000257467283 cycle j1 in vri3 is = 25 j1 in iteration= ( 26 1) j in vri4 1 hc 1.37551359 nc 1.48708122 w 47.2374159 j in vri4 2 hc 1.37511481 nc 1.4828052 w 47.3083221 j in vri4 3 hc 1.37471602 nc 1.47852918 w 47.3792284 j in vri4 4 hc 1.37431723 nc 1.47425317 w 47.4501346 j in vri4 5 hc 1.37391844 nc 1.46997715 w 47.5210409 j in vri4 6 hc 1.37351966 nc 1.46570113 w 47.5919471 tmin with gmat-norm 0.00148967308 tmin with gmat-norm 0.00123955387 tmin with gmat-norm 0.000990499194 tmin with gmat-norm 0.000742263315 tmin with gmat-norm 0.000494657977 tmin with gmat-norm 0.000247437238 cycle j1 in vri3 is = 26 j1 in iteration= ( 27 1) j in vri4 1 hc 1.37526896 nc 1.48603947 w 47.2609829 j in vri4 2 hc 1.37491095 nc 1.48193708 w 47.3279614 j in vri4 3 hc 1.37455293 nc 1.47783469 w 47.3949398 j in vri4 4 hc 1.37419492 nc 1.47373229 w 47.4619182 j in vri4 5 hc 1.3738369 nc 1.4696299 w 47.5288966 j in vri4 6 hc 1.37347889 nc 1.4655275 w 47.595875 tmin with gmat-norm 0.0014295744 tmin with gmat-norm 0.00118956186 tmin with gmat-norm 0.000950504792 tmin with gmat-norm 0.000712275497 tmin with gmat-norm 0.000474672227 tmin with gmat-norm 0.0002374215 cycle j1 in vri3 is = 27 j1 in iteration= ( 28 1) j in vri4 1 hc 1.37503326 nc 1.48499725 w 47.2842996 j in vri4 2 hc 1.37471453 nc 1.48106856 w 47.3473919 j in vri4 3 hc 1.3743958 nc 1.47713987 w 47.4104842 j in vri4 4 hc 1.37407707 nc 1.47321118 w 47.4735765 j in vri4 5 hc 1.37375833 nc 1.46928249 w 47.5366688 j in vri4 6 hc 1.3734396 nc 1.4653538 w 47.5997611 tmin with gmat-norm 0.00136960161 tmin with gmat-norm 0.00113963324 tmin with gmat-norm 0.000910628288 tmin with gmat-norm 0.000682374762 tmin with gmat-norm 0.000454719171 tmin with gmat-norm 0.000227435639 cycle j1 in vri3 is = 28 j1 in iteration= ( 29 1) j in vri4 1 hc 1.37480674 nc 1.48395458 w 47.3073359 j in vri4 2 hc 1.37452576 nc 1.48019967 w 47.3665888 j in vri4 3 hc 1.37424478 nc 1.47644476 w 47.4258417 j in vri4 4 hc 1.3739638 nc 1.47268985 w 47.4850946 j in vri4 5 hc 1.37368283 nc 1.46893493 w 47.5443476 j in vri4 6 hc 1.37340185 nc 1.46518002 w 47.6036005 tmin with gmat-norm 0.00130969439 tmin with gmat-norm 0.00108981638 tmin with gmat-norm 0.000870819196 tmin with gmat-norm 0.000652507641 tmin with gmat-norm 0.000434803641 tmin with gmat-norm 0.000217493651 cycle j1 in vri3 is = 29 j1 in iteration= ( 30 1) j in vri4 1 hc 1.37458963 nc 1.48291153 w 47.330062 j in vri4 2 hc 1.37434484 nc 1.47933046 w 47.3855272 j in vri4 3 hc 1.37410004 nc 1.47574939 w 47.4409925 j in vri4 4 hc 1.37385525 nc 1.47216832 w 47.4964577 j in vri4 5 hc 1.37361046 nc 1.46858725 w 47.5519229 j in vri4 6 hc 1.37336566 nc 1.46500618 w 47.6073882 tmin with gmat-norm 0.00124988417 tmin with gmat-norm 0.00104005521 tmin with gmat-norm 0.000831042422 tmin with gmat-norm 0.000622704538 tmin with gmat-norm 0.000414906909 tmin with gmat-norm 0.000207542866 cycle j1 in vri3 is = 30 j1 in iteration= ( 31 1) j in vri4 1 hc 1.37438224 nc 1.48186816 w 47.3524461 j in vri4 2 hc 1.37417201 nc 1.47846099 w 47.4041806 j in vri4 3 hc 1.37396178 nc 1.47505381 w 47.4559152 j in vri4 4 hc 1.37375155 nc 1.47164664 w 47.5076497 j in vri4 5 hc 1.37354133 nc 1.46823946 w 47.5593843 j in vri4 6 hc 1.3733311 nc 1.46483229 w 47.6111188 tmin with gmat-norm 0.00119015558 tmin with gmat-norm 0.000990360283 tmin with gmat-norm 0.000791321435 tmin with gmat-norm 0.000592949545 tmin with gmat-norm 0.000395075433 tmin with gmat-norm 0.000197594349 cycle j1 in vri3 is = 31 j1 in iteration= ( 32 1) j in vri4 1 hc 1.37418487 nc 1.48082458 w 47.3744557 j in vri4 2 hc 1.37400754 nc 1.47759134 w 47.422522 j in vri4 3 hc 1.3738302 nc 1.47435809 w 47.4705883 j in vri4 4 hc 1.37365287 nc 1.47112485 w 47.5186546 j in vri4 5 hc 1.37347554 nc 1.4678916 w 47.5667208 j in vri4 6 hc 1.3732982 nc 1.46465836 w 47.6147871 tmin with gmat-norm 0.00113044207 tmin with gmat-norm 0.000940705634 tmin with gmat-norm 0.000751664998 tmin with gmat-norm 0.000563216852 tmin with gmat-norm 0.00037525942 tmin with gmat-norm 0.000187687737 cycle j1 in vri3 is = 32 j1 in iteration= ( 33 1) j in vri4 1 hc 1.37399787 nc 1.47978092 w 47.3960571 j in vri4 2 hc 1.3738517 nc 1.47672162 w 47.4405231 j in vri4 3 hc 1.37370554 nc 1.47366232 w 47.4849892 j in vri4 4 hc 1.37355937 nc 1.47060301 w 47.5294552 j in vri4 5 hc 1.3734132 nc 1.46754371 w 47.5739213 j in vri4 6 hc 1.37326704 nc 1.46448441 w 47.6183873 tmin with gmat-norm 0.00107081314 tmin with gmat-norm 0.000891067525 tmin with gmat-norm 0.00071201963 tmin with gmat-norm 0.00053351083 tmin with gmat-norm 0.000355463626 tmin with gmat-norm 0.000177784185 cycle j1 in vri3 is = 33 j1 in iteration= ( 34 1) j in vri4 1 hc 1.37382158 nc 1.47873733 w 47.4172162 j in vri4 2 hc 1.3737048 nc 1.47585196 w 47.4581558 j in vri4 3 hc 1.37358801 nc 1.47296659 w 47.4990953 j in vri4 4 hc 1.37347123 nc 1.47008122 w 47.5400348 j in vri4 5 hc 1.37335444 nc 1.46719585 w 47.5809743 j in vri4 6 hc 1.37323766 nc 1.46431048 w 47.6219139 tmin with gmat-norm 0.00101118054 tmin with gmat-norm 0.000841481201 tmin with gmat-norm 0.000672372613 tmin with gmat-norm 0.000503817517 tmin with gmat-norm 0.000335681783 tmin with gmat-norm 0.000167905341 cycle j1 in vri3 is = 34 j1 in iteration= ( 35 1) j in vri4 1 hc 1.37365649 nc 1.477694 w 47.4378936 j in vri4 2 hc 1.37356722 nc 1.47498252 w 47.4753869 j in vri4 3 hc 1.37347795 nc 1.47227104 w 47.5128802 j in vri4 4 hc 1.37338868 nc 1.46955956 w 47.5503735 j in vri4 5 hc 1.37329941 nc 1.46684807 w 47.5878668 j in vri4 6 hc 1.37321014 nc 1.46413659 w 47.6253601 tmin with gmat-norm 0.000951571652 tmin with gmat-norm 0.000791899388 tmin with gmat-norm 0.000632757423 tmin with gmat-norm 0.000474133618 tmin with gmat-norm 0.000315904926 tmin with gmat-norm 0.000157998465 cycle j1 in vri3 is = 35 j1 in iteration= ( 36 1) j in vri4 1 hc 1.37350299 nc 1.47665117 w 47.4580537 j in vri4 2 hc 1.3734393 nc 1.47411349 w 47.492187 j in vri4 3 hc 1.37337562 nc 1.47157581 w 47.5263202 j in vri4 4 hc 1.37331193 nc 1.46903814 w 47.5604535 j in vri4 5 hc 1.37324824 nc 1.46650046 w 47.5945868 j in vri4 6 hc 1.37318456 nc 1.46396279 w 47.6287201 tmin with gmat-norm 0.000891954323 tmin with gmat-norm 0.000742305002 tmin with gmat-norm 0.000593160937 tmin with gmat-norm 0.000444494181 tmin with gmat-norm 0.000296143725 tmin with gmat-norm 0.000148123563 cycle j1 in vri3 is = 36 j1 in iteration= ( 37 1) j in vri4 1 hc 1.37336172 nc 1.4756091 w 47.47765 j in vri4 2 hc 1.37332158 nc 1.4732451 w 47.5085172 j in vri4 3 hc 1.37328144 nc 1.4708811 w 47.5393845 j in vri4 4 hc 1.3732413 nc 1.4685171 w 47.5702517 j in vri4 5 hc 1.37320115 nc 1.46615311 w 47.6011189 j in vri4 6 hc 1.37316101 nc 1.46378911 w 47.6319862 tmin with gmat-norm 0.000832345801 tmin with gmat-norm 0.00069270682 tmin with gmat-norm 0.000553560305 tmin with gmat-norm 0.000414749734 tmin with gmat-norm 0.000276364587 tmin with gmat-norm 0.000138244702 cycle j1 in vri3 is = 37 j1 in iteration= ( 38 1) j in vri4 1 hc 1.37323329 nc 1.47456812 w 47.4966378 j in vri4 2 hc 1.37321455 nc 1.47237762 w 47.5243404 j in vri4 3 hc 1.37319581 nc 1.47018712 w 47.552043 j in vri4 4 hc 1.37317708 nc 1.46799662 w 47.5797456 j in vri4 5 hc 1.37315834 nc 1.46580611 w 47.6074482 j in vri4 6 hc 1.37313961 nc 1.46361561 w 47.6351508 tmin with gmat-norm 0.000772721329 tmin with gmat-norm 0.000643112882 tmin with gmat-norm 0.000513958394 tmin with gmat-norm 0.000385086626 tmin with gmat-norm 0.000256606114 tmin with gmat-norm 0.000128375349 cycle j1 in vri3 is = 38 j1 in iteration= ( 39 1) j in vri4 1 hc 1.37311835 nc 1.47352862 w 47.5149699 j in vri4 2 hc 1.37311877 nc 1.47151137 w 47.5396171 j in vri4 3 hc 1.37311919 nc 1.46949412 w 47.5642644 j in vri4 4 hc 1.37311961 nc 1.46747686 w 47.5889116 j in vri4 5 hc 1.37312003 nc 1.46545961 w 47.6135589 j in vri4 6 hc 1.37312045 nc 1.46344236 w 47.6382061 tmin with gmat-norm 0.000713074153 tmin with gmat-norm 0.000593519214 tmin with gmat-norm 0.000474333332 tmin with gmat-norm 0.000355430868 tmin with gmat-norm 0.000236837311 tmin with gmat-norm 0.000118508856 cycle j1 in vri3 is = 39 j1 in iteration= ( 40 1) j in vri4 1 hc 1.37301764 nc 1.47249102 w 47.532596 j in vri4 2 hc 1.37303484 nc 1.4706467 w 47.5543055 j in vri4 3 hc 1.37305205 nc 1.46880239 w 47.5760151 j in vri4 4 hc 1.37306925 nc 1.46695807 w 47.5977247 j in vri4 5 hc 1.37308646 nc 1.46511375 w 47.6194343 j in vri4 6 hc 1.37310366 nc 1.46326943 w 47.6411438 tmin with gmat-norm 0.000653414234 tmin with gmat-norm 0.000543899235 tmin with gmat-norm 0.000434682952 tmin with gmat-norm 0.000325744006 tmin with gmat-norm 0.00021706852 tmin with gmat-norm 0.000108627751 cycle j1 in vri3 is = 40 j1 in iteration= ( 41 1) j in vri4 1 hc 1.37293195 nc 1.47145584 w 47.549463 j in vri4 2 hc 1.37296344 nc 1.46978405 w 47.5683614 j in vri4 3 hc 1.37299492 nc 1.46811226 w 47.5872598 j in vri4 4 hc 1.37302641 nc 1.46644048 w 47.6061582 j in vri4 5 hc 1.3730579 nc 1.46476869 w 47.6250566 j in vri4 6 hc 1.37308938 nc 1.4630969 w 47.643955 tmin with gmat-norm 0.000593757997 tmin with gmat-norm 0.000494274919 tmin with gmat-norm 0.000395014751 tmin with gmat-norm 0.000296075102 tmin with gmat-norm 0.000197304237 tmin with gmat-norm 9.87473254E-05 cycle j1 in vri3 is = 41 j1 in iteration= ( 42 1) j in vri4 1 hc 1.37286216 nc 1.47042366 w 47.5655148 j in vri4 2 hc 1.37290528 nc 1.4689239 w 47.5817379 j in vri4 3 hc 1.37294839 nc 1.46742414 w 47.597961 j in vri4 4 hc 1.37299151 nc 1.46592438 w 47.6141841 j in vri4 5 hc 1.37303463 nc 1.46442463 w 47.6304072 j in vri4 6 hc 1.37307775 nc 1.46292487 w 47.6466303 tmin with gmat-norm 0.000534091686 tmin with gmat-norm 0.000444647154 tmin with gmat-norm 0.000355380623 tmin with gmat-norm 0.000266364385 tmin with gmat-norm 0.000177515429 tmin with gmat-norm 8.887908E-05 cycle j1 in vri3 is = 42 j1 in iteration= ( 43 1) j in vri4 1 hc 1.37280919 nc 1.46939514 w 47.5806928 j in vri4 2 hc 1.37286113 nc 1.4680668 w 47.5943862 j in vri4 3 hc 1.37291308 nc 1.46673846 w 47.6080796 j in vri4 4 hc 1.37296503 nc 1.46541012 w 47.6217731 j in vri4 5 hc 1.37301698 nc 1.46408179 w 47.6354665 j in vri4 6 hc 1.37306892 nc 1.46275345 w 47.64916 tmin with gmat-norm 0.000474391635 tmin with gmat-norm 0.000394966365 tmin with gmat-norm 0.000315729888 tmin with gmat-norm 0.000236672057 tmin with gmat-norm 0.000157751828 tmin with gmat-norm 7.89994478E-05 cycle j1 in vri3 is = 43 j1 in iteration= ( 44 1) j in vri4 1 hc 1.37277403 nc 1.46837104 w 47.5949358 j in vri4 2 hc 1.37283184 nc 1.46721339 w 47.6062554 j in vri4 3 hc 1.37288964 nc 1.46605573 w 47.617575 j in vri4 4 hc 1.37294745 nc 1.46489808 w 47.6288946 j in vri4 5 hc 1.37300526 nc 1.46374042 w 47.6402142 j in vri4 6 hc 1.37306306 nc 1.46258277 w 47.6515338 tmin with gmat-norm 0.000414716 tmin with gmat-norm 0.000345328325 tmin with gmat-norm 0.00027610869 tmin with gmat-norm 0.000206967618 tmin with gmat-norm 0.000137982355 tmin with gmat-norm 6.91216649E-05 cycle j1 in vri3 is = 44 j1 in iteration= ( 45 1) j in vri4 1 hc 1.37275771 nc 1.46735221 w 47.6081825 j in vri4 2 hc 1.37281823 nc 1.46636436 w 47.6172943 j in vri4 3 hc 1.37287876 nc 1.46537651 w 47.6264061 j in vri4 4 hc 1.37293929 nc 1.46438866 w 47.6355179 j in vri4 5 hc 1.37299982 nc 1.46340081 w 47.6446298 j in vri4 6 hc 1.37306034 nc 1.46241296 w 47.6537416 tmin with gmat-norm 0.000355084456 tmin with gmat-norm 0.000295706479 tmin with gmat-norm 0.000236436736 tmin with gmat-norm 0.000177287281 tmin with gmat-norm 0.000118208067 tmin with gmat-norm 5.92514605E-05 new Ag - minimum = 5.92514605E-05 vri 1.37306034 1.46241296 47.6537416 vriold 1.37312087 1.46142511 47.6628534 vridir -0.0264299 0.2927935 0.0471433 cycle j1 in vri3 is = 45 j1 in iteration= ( 46 1) j in vri4 1 hc 1.37276138 nc 1.46633964 w 47.6203646 j in vri4 2 hc 1.37282129 nc 1.46552055 w 47.6274461 j in vri4 3 hc 1.37288121 nc 1.46470146 w 47.6345275 j in vri4 4 hc 1.37294112 nc 1.46388237 w 47.641609 j in vri4 5 hc 1.37300104 nc 1.46306329 w 47.6486905 j in vri4 6 hc 1.37306095 nc 1.4622442 w 47.6557719 tmin with gmat-norm 0.000295497894 tmin with gmat-norm 0.000246128923 tmin with gmat-norm 0.000196830686 tmin with gmat-norm 0.000147597067 tmin with gmat-norm 9.84683734E-05 tmin with gmat-norm 4.93958569E-05 new Ag - minimum = 4.93958569E-05 vri 1.37306095 1.4622442 47.6557719 vriold 1.37312087 1.46142511 47.6628534 vridir -0.0264252 0.2927551 0.0471402 cycle j1 in vri3 is = 46 j1 in iteration= ( 47 1) j in vri4 1 hc 1.37278663 nc 1.46533454 w 47.6313947 j in vri4 2 hc 1.37284234 nc 1.46468297 w 47.6366378 j in vri4 3 hc 1.37289804 nc 1.4640314 w 47.6418809 j in vri4 4 hc 1.37295375 nc 1.46337983 w 47.647124 j in vri4 5 hc 1.37300946 nc 1.46272825 w 47.6523672 j in vri4 6 hc 1.37306516 nc 1.46207668 w 47.6576103 tmin with gmat-norm 0.000235991942 tmin with gmat-norm 0.000196600909 tmin with gmat-norm 0.000157246507 tmin with gmat-norm 0.000117963231 tmin with gmat-norm 7.8708372E-05 tmin with gmat-norm 3.95207098E-05 new Ag - minimum = 3.95207098E-05 vri 1.37306516 1.46207668 47.6576103 vriold 1.37312087 1.46142511 47.6628534 vridir -0.0264207 0.2927167 0.047137 cycle j1 in vri3 is = 47 j1 in iteration= ( 48 1) j in vri4 1 hc 1.37283395 nc 1.46433786 w 47.6412404 j in vri4 2 hc 1.37288177 nc 1.4638524 w 47.6448426 j in vri4 3 hc 1.37292959 nc 1.46336694 w 47.6484448 j in vri4 4 hc 1.37297741 nc 1.46288149 w 47.6520469 j in vri4 5 hc 1.37302523 nc 1.46239603 w 47.6556491 j in vri4 6 hc 1.37307305 nc 1.46191057 w 47.6592512 tmin with gmat-norm 0.000176615759 tmin with gmat-norm 0.000147151025 tmin with gmat-norm 0.000117744922 tmin with gmat-norm 8.83559455E-05 tmin with gmat-norm 5.89962485E-05 tmin with gmat-norm 2.96807278E-05 new Ag - minimum = 2.96807278E-05 vri 1.37307305 1.46191057 47.6592512 vriold 1.37312087 1.46142511 47.6628534 vridir -0.0264164 0.2926784 0.0471335 cycle j1 in vri3 is = 48 j1 in iteration= ( 49 1) j in vri4 1 hc 1.37290501 nc 1.46335109 w 47.6498117 j in vri4 2 hc 1.37294099 nc 1.4630301 w 47.6519853 j in vri4 3 hc 1.37297696 nc 1.4627091 w 47.6541589 j in vri4 4 hc 1.37301294 nc 1.4623881 w 47.6563325 j in vri4 5 hc 1.37304892 nc 1.4620671 w 47.6585062 j in vri4 6 hc 1.37308489 nc 1.46174611 w 47.6606798 tmin with gmat-norm 0.000117362415 tmin with gmat-norm 9.78296343E-05 tmin with gmat-norm 7.83258359E-05 tmin with gmat-norm 5.88101593E-05 tmin with gmat-norm 3.93298587E-05 tmin with gmat-norm 1.98375146E-05 new Ag - minimum = 1.98375146E-05 vri 1.37308489 1.46174611 47.6606798 vriold 1.37312087 1.46142511 47.6628534 vridir -0.0264122 0.2926402 0.0471298 cycle j1 in vri3 is = 49 j1 in iteration= ( 50 1) j in vri4 1 hc 1.37291766 nc 1.46234081 w 47.6612316 j in vri4 2 hc 1.37295153 nc 1.46218819 w 47.6615019 j in vri4 3 hc 1.37298539 nc 1.46203557 w 47.6617722 j in vri4 4 hc 1.37301926 nc 1.46188296 w 47.6620425 j in vri4 5 hc 1.37305313 nc 1.46173034 w 47.6623128 j in vri4 6 hc 1.373087 nc 1.46157773 w 47.6625831 tmin with gmat-norm 5.83062049E-05 tmin with gmat-norm 4.86285091E-05 tmin with gmat-norm 3.89642199E-05 tmin with gmat-norm 2.93038222E-05 tmin with gmat-norm 1.96823559E-05 new Ag - minimum = 1.96823559E-05 tmin with gmat-norm 1.00152264E-05 new Ag - minimum = 1.00152264E-05 vri 1.373087 1.46157773 47.6625831 vriold 1.37312087 1.46142511 47.6628534 vridir -0.0264078 0.2926014 0.0471259 cycle j1 in vri3 is = 50 j1 in iteration= ( 51 1) j in vri4 1 hc 1.37312087 nc 1.46142511 w 47.6628534 j in vri4 2 hc 1.37312087 nc 1.46142511 w 47.6628534 j in vri4 3 hc 1.37312087 nc 1.46142511 w 47.6628534 j in vri4 4 hc 1.37312087 nc 1.46142511 w 47.6628534 j in vri4 5 hc 1.37312087 nc 1.46142511 w 47.6628534 j in vri4 6 hc 1.37312087 nc 1.46142511 w 47.6628534 tmin with gmat-norm 3.8447447E-07 new Ag - minimum = 3.8447447E-07 tmin with gmat-norm 3.8447447E-07 tmin with gmat-norm 3.8447447E-07 tmin with gmat-norm 3.8447447E-07 tmin with gmat-norm 3.8447447E-07 tmin with gmat-norm 3.8447447E-07 vri 1.37312087 1.46142511 47.6628534 vriold 1.37312087 1.46142511 47.6628534 vridir -0.0264043 0.2925649 0.0471219 cycle j1 in vri3 is = 51 hc 1.43223087 nc 1.88767321 w 39.6308952 Energy -92.4958564 at iter 1kete( 1) iterNT= 1 ginv is from the B-mat 1.99999993160000 0.77016934690000 -0.17880746220000 0.77016934690000 1.99999981060000 -0.23566741620000 -0.17880746220000 -0.23566741620000 0.27065730850000 gmat 0.59826639520000 -0.20482592170000 0.21689309050000 -0.20482592170000 0.62729087070000 0.41087978040000 0.21689309050000 0.41087978040000 4.19575989170000 grad -0.02069560000000 0.20761920000000 0.02876280000000 gradcont 0.11336774180971 0.39252078918254 -0.03744369066988 PES full gradient norm 0.279413044 rgeq -0.00677224911216 0.05169159460796 0.35269533227975 0.03298181069958 -0.00691456503780 -0.09228908448324 rgrad -0.00197143275 0.000151699684 -0.00465290641 PES reduced grad norm 0.00320474471 in QR -0.0189950242 0.978571997 -0.205026916 0.144986263 0.205592331 0.967838198 0.989251319 -0.0113419763 -0.145784728 tang from rgeq used -0.248591574 1.173487 -0.17676145 rgeq*tang gives 0. 0. tang*G_ij*told -1. tang is -0.248591574 1.173487 -0.17676145 tcov is -0.42742287846406 0.71440797519952 -0.31340431642617 K mat is -0.00677224911 0.0516915946 0.352695332 0.00197143275 0.0329818107 -0.00691456504 -0.0922890845 -0.000151699684 -0.427422878 0.714407975 -0.313404316 0. detK is 0.00938018572 in linsolve 0.428746989 -0.713550053 0.299766008 -4.28093128E-05 -6.9388939E-18 -0.0628085123 -0.141207466 -0.00115285094 -5.55111512E-17 0. 0.348330777 0.00160582127 dstep by linsolve would be 0.0099754645 0.00799060284 0.00461004706 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 1 |rgnorm| 0.00320474471 in linsolve 0.428746989 -0.713550053 0.299766008 0.0238830711 -6.9388939E-18 -0.0628085123 -0.141207466 1.70275377E-05 -5.55111512E-17 0. 0.348330777 0.00308353616 pred-step length 0.0279700351 pred-step by RGF3 would be 0.0159416623 -0.0201730854 0.0088523219 tminNT of Ag 0.0199758628 pred-step length 0.0240000002 pred-step by Branin is 0.00558360351 -0.0284615467 0.00406507513 along NT |Ag| = 0.0199758628 at node 1 hc 1.43518559 nc 1.87261202 w 39.8638069 eps = 0.0001 dir in vri2 -0.0264043 0.2925649 0.0471219 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43430447974805 1.87216721416258 39.87841054766547 4 1.43484308215180 1.86418819563868 40.01084114524052 5 1.43501774412242 1.85606403889179 40.14985995557738 6 1.43481337146726 1.84780572303087 40.29594505391628 7 1.43422745684801 1.83942991768215 40.44932288333040 8 1.43327081724580 1.83095727512485 40.60999845309198 9 1.43196765604115 1.82241017904456 40.77774783582991 10 1.43035386084599 1.81381027564489 40.95213951126883 11 1.42847411504537 1.80517639928436 41.13256598048778 12 1.42637781956667 1.79652326639675 41.31830038708514 13 1.42411372561750 1.78786112504186 41.50858413429725 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.43518559 nc 1.87261202 w 39.8638069 eps = 0.0001 kette( 2) in angstroem,degree HCNvri2 hc 1.43518559 nc 1.87261202 w 39.8638069 dir in vri2 -0.0264043 0.2925649 0.0471219 Energy -92.5018772 at iter 1kete( 2) iterNT= 1 grad -0.02147330000000 0.21569310000000 0.03053920000000 gradcont 0.11708147094436 0.40768649923361 -0.03878998143003 PES full gradient norm 0.290235132 rgeq -0.00202896740052 0.05456508996971 0.35221980190002 0.03172398316476 -0.00955951292101 -0.08795430016094 rgrad -0.00202562772 0.000209019906 -0.00416769503 PES reduced grad norm 0.00311703925 in QR -0.00569251772 0.991802865 -0.127650586 0.153089075 0.127012233 0.980016137 0.988195998 -0.0139631508 -0.152557202 tang from rgeq used -0.158835276 1.21943141 -0.189826511 rgeq*tang gives 0. 3.46944695E-18 tang*G_ij*told -0.99723662 tang is -0.158835276 1.21943141 -0.189826511 tcov is -0.38507847089881 0.71845037172453 -0.33048600020081 K mat is -0.0020289674 0.05456509 0.352219802 0.00202562772 0.0317239832 -0.00955951292 -0.0879543002 -0.000209019906 -0.385078471 0.718450372 -0.330486 0. detK is 0.0090167914 in linsolve 0.386388349 -0.717086184 0.3202947 -2.77981378E-05 -6.9388939E-18 -0.0709018626 -0.173490786 -0.00130593222 -1.11022302E-16 0. 0.329132187 0.00156225007 dstep by linsolve would be 0.00862150548 0.00680441181 0.00474657336 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 2 |rgnorm| 0.00311703925 in linsolve 0.386388349 -0.717086184 0.3202947 0.0238908407 -6.9388939E-18 -0.0709018626 -0.173490786 -2.12888233E-05 -1.11022302E-16 0. 0.329132187 0.00306172244 pred-step length 0.0276496505 pred-step by RGF3 would be 0.0124335522 -0.0224619423 0.00930240968 tminNT of Ag 0.0199276771 pred-step length 0.0240000002 pred-step by Branin is 0.00347744251 -0.0295225247 0.00437101756 along NT |Ag| = 0.0199276771 at node 2 hc 1.43702577 nc 1.85698937 w 40.1142477 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43484308215180 1.86418819563868 40.01084114524052 5 1.43501774412242 1.85606403889179 40.14985995557738 6 1.43481337146726 1.84780572303087 40.29594505391628 7 1.43422745684801 1.83942991768215 40.44932288333040 8 1.43327081724580 1.83095727512485 40.60999845309198 9 1.43196765604115 1.82241017904456 40.77774783582991 10 1.43035386084599 1.81381027564489 40.95213951126883 11 1.42847411504537 1.80517639928436 41.13256598048778 12 1.42637781956667 1.79652326639675 41.31830038708514 13 1.42411372561750 1.78786112504186 41.50858413429725 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.43702577 nc 1.85698937 w 40.1142477 kette( 3) in angstroem,degree HCNvri2 hc 1.43702577 nc 1.85698937 w 40.1142477 Energy -92.5083079 at iter 1kete( 3) iterNT= 1 grad -0.02228630000000 0.22413780000000 0.03243910000000 gradcont 0.12088325061618 0.42353521239152 -0.04022856808029 PES full gradient norm 0.301548064 rgeq 0.00297010230058 0.05747482250324 0.35225538753898 0.03050282200400 -0.01244108327764 -0.08424818774988 rgrad -0.00208220995 0.000272460458 -0.0036177207 PES reduced grad norm 0.00303776467 in QR 0.00832134356 0.99911493 -0.0412324243 0.161027364 0.0393568395 0.986164909 0.986914861 -0.0148457656 -0.160557342 tang from rgeq used -0.0529197449 1.26569311 -0.206067281 rgeq*tang gives -1.38777878E-17 3.46944695E-18 tang*G_ij*told -0.996351272 tang is -0.0529197449 1.26569311 -0.206067281 tcov is -0.33371934443114 0.71836525137585 -0.35478561798925 K mat is 0.0029701023 0.0574748225 0.352255388 0.00208220995 0.030502822 -0.0124410833 -0.0842481877 -0.000272460458 -0.333719344 0.718365251 -0.354785618 0. detK is 0.00868694712 in linsolve -0.335123626 0.715978058 -0.348752645 6.3452294E-06 3.46944695E-18 -0.0829589676 -0.194403777 -0.00142867383 0. 0. -0.31246314 -0.0015390529 dstep by linsolve would be 0.00698826415 0.00567905158 0.00492555024 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 3 |rgnorm| 0.00303776467 in linsolve -0.335123626 0.715978058 -0.348752645 -0.0238930869 3.46944695E-18 -0.0829589676 -0.194403777 0.000129894255 0. 0. -0.31246314 -0.00308437522 pred-step length 0.0273661601 pred-step by RGF3 would be 0.00825833804 -0.0246975833 0.00987116502 tminNT of Ag 0.0199065733 pred-step length 0.0240000002 pred-step by Branin is 0.00100068047 -0.0305885673 0.00475483611 along NT |Ag| = 0.0199065733 at node 3 hc 1.43755531 nc 1.84080261 w 40.3866798 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43501774412242 1.85606403889179 40.14985995557738 6 1.43481337146726 1.84780572303087 40.29594505391628 7 1.43422745684801 1.83942991768215 40.44932288333040 8 1.43327081724580 1.83095727512485 40.60999845309198 9 1.43196765604115 1.82241017904456 40.77774783582991 10 1.43035386084599 1.81381027564489 40.95213951126883 11 1.42847411504537 1.80517639928436 41.13256598048778 12 1.42637781956667 1.79652326639675 41.31830038708514 13 1.42411372561750 1.78786112504186 41.50858413429725 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.43755531 nc 1.84080261 w 40.3866798 kette( 4) in angstroem,degree HCNvri2 hc 1.43755531 nc 1.84080261 w 40.3866798 Energy -92.5151603 at iter 1kete( 4) iterNT= 1 grad -0.02311140000000 0.23278410000000 0.03440280000000 gradcont 0.12467825275689 0.43975895432564 -0.04175372280920 PES full gradient norm 0.313130885 rgeq 0.00828520787370 0.06014559264247 0.35247867504098 0.02927266403432 -0.01533330872644 -0.08112170018282 rgrad -0.00213275005 0.000336482597 -0.00303632336 PES reduced grad norm 0.00297346411 in QR 0.0231644345 0.998622585 0.0470780448 0.168159769 -0.0503117841 0.984474995 0.985487545 -0.0148881734 -0.169093587 tang from rgeq used 0.062479595 1.30654532 -0.224412438 rgeq*tang gives -1.38777878E-17 0. tang*G_ij*told -0.995677078 tang is 0.062479595 1.30654532 -0.224412438 tcov is -0.27594422080994 0.71246271443341 -0.38489871148495 K mat is 0.00828520787 0.0601455926 0.352478675 0.00213275005 0.029272664 -0.0153333087 -0.0811217002 -0.000336482597 -0.275944221 0.712462714 -0.384898711 0. detK is 0.00841157197 in linsolve -0.277616186 0.70799365 -0.384546332 -2.81703154E-05 6.9388939E-18 -0.100998581 -0.202718525 -0.00151862839 5.55111512E-17 0. -0.299997138 -0.00153454148 dstep by linsolve would be 0.00517882874 0.00476922751 0.00511518708 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 4 |rgnorm| 0.00297346411 in linsolve -0.277616186 0.70799365 -0.384546332 -0.0238836287 6.9388939E-18 -0.100998581 -0.202718525 0.000556571569 5.55111512E-17 0. -0.299997138 -0.00315029564 pred-step length 0.0271450283 pred-step by RGF3 would be 0.00367931845 -0.0265878604 0.0105010856 tminNT of Ag 0.0199449839 pred-step length 0.0240000002 pred-step by Branin is -0.00169229765 -0.0315288091 0.00519414747 along NT |Ag| = 0.0199449839 at node 4 hc 1.43665978 nc 1.82411828 w 40.6842825 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43481337146726 1.84780572303087 40.29594505391628 7 1.43422745684801 1.83942991768215 40.44932288333040 8 1.43327081724580 1.83095727512485 40.60999845309198 9 1.43196765604115 1.82241017904456 40.77774783582991 10 1.43035386084599 1.81381027564489 40.95213951126883 11 1.42847411504537 1.80517639928436 41.13256598048778 12 1.42637781956667 1.79652326639675 41.31830038708514 13 1.42411372561750 1.78786112504186 41.50858413429725 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.43665978 nc 1.82411828 w 40.6842825 kette( 5) in angstroem,degree HCNvri2 hc 1.43665978 nc 1.82411828 w 40.6842825 Energy -92.5224123 at iter 1kete( 5) iterNT= 1 grad -0.02392630000000 0.24136850000000 0.03637860000000 gradcont 0.12830063042753 0.45585826662008 -0.04333291653981 PES full gradient norm 0.324628532 rgeq 0.01396548809663 0.06219336514236 0.35245392646182 0.02797196824900 -0.01787435841546 -0.07840353244738 rgrad -0.00217870278 0.000400793787 -0.00243280956 PES reduced grad norm 0.00293205625 in QR 0.0389910652 0.991155347 0.12684942 0.173641303 -0.131735351 0.975958245 0.984036785 -0.0160273528 -0.177242008 tang from rgeq used 0.173700838 1.33642522 -0.242705763 rgeq*tang gives 0. 6.9388939E-18 tang*G_ij*told -0.995714844 tang is 0.173700838 1.33642522 -0.242705763 tcov is -0.21832754563060 0.70096281968991 -0.41671562638855 K mat is 0.0139654881 0.0621933651 0.352453926 0.00217870278 0.0279719682 -0.0178743584 -0.0784035324 -0.000400793787 -0.218327546 0.70096282 -0.416715626 0. detK is 0.00819632362 in linsolve -0.220554717 0.692213318 -0.424881369 -8.71242156E-05 0. -0.12797306 -0.197917362 -0.00158606298 0. -1.38777878E-17 -0.290391697 -0.0015440839 dstep by linsolve would be 0.00324034089 0.00417031376 0.00531724533 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 5 |rgnorm| 0.00293205625 in linsolve -0.220554717 0.692213318 -0.424881369 -0.0238447714 0. -0.12797306 -0.197917362 0.00136571482 0. -1.38777878E-17 -0.290391697 -0.00323559763 pred-step length 0.0270201629 pred-step by RGF3 would be -0.000928479262 -0.0279038919 0.0111421837 tminNT of Ag 0.0200425629 pred-step length 0.0240000002 pred-step by Branin is -0.00428115145 -0.0322144302 0.00563854725 along NT |Ag| = 0.0200425629 at node 5 hc 1.4343943 nc 1.80707114 w 41.0073475 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43422745684801 1.83942991768215 40.44932288333040 8 1.43327081724580 1.83095727512485 40.60999845309198 9 1.43196765604115 1.82241017904456 40.77774783582991 10 1.43035386084599 1.81381027564489 40.95213951126883 11 1.42847411504537 1.80517639928436 41.13256598048778 12 1.42637781956667 1.79652326639675 41.31830038708514 13 1.42411372561750 1.78786112504186 41.50858413429725 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.4343943 nc 1.80707114 w 41.0073475 kette( 6) in angstroem,degree HCNvri2 hc 1.4343943 nc 1.80707114 w 41.0073475 Energy -92.530007 at iter 1kete( 6) iterNT= 1 grad -0.02468480000000 0.24956370000000 0.03822490000000 gradcont 0.13161272443908 0.47124659075078 -0.04494031626654 PES full gradient norm 0.3356179 rgeq 0.01998149387657 0.06328971777471 0.35176613065268 0.02655451239872 -0.01967585817329 -0.07579593832024 rgrad -0.00220218915 0.000451896432 -0.00189823677 PES reduced grad norm 0.00290274003 in QR 0.0558185277 0.980437732 0.188748893 0.176800538 -0.195762114 0.964582171 0.982662639 -0.0204706508 -0.184269071 tang from rgeq used 0.2648791 1.35363791 -0.258592382 rgeq*tang gives -1.38777878E-17 3.46944695E-18 tang*G_ij*told -0.996561487 tang is 0.2648791 1.35363791 -0.258592382 tcov is -0.16948968383528 0.68691621310404 -0.44494136372381 K mat is 0.0199814939 0.0632897178 0.351766131 0.00220218915 0.0265545124 -0.0196758582 -0.0757959383 -0.000451896432 -0.169489684 0.686916213 -0.444941364 0. detK is 0.00801949625 in linsolve -0.17271698 0.66978401 -0.465669674 -0.000185292376 0. -0.166240762 -0.180552554 -0.00163842639 0. 2.77555756E-17 -0.279302313 -0.00152809461 dstep by linsolve would be 0.0014986356 0.00391361836 0.00547111334 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 6 |rgnorm| 0.00290274003 in linsolve -0.17271698 0.66978401 -0.465669674 -0.0237368416 0. -0.166240762 -0.180552554 0.00264174043 0. 2.77555756E-17 -0.279302313 -0.00326150544 pred-step length 0.026976119 pred-step by RGF3 would be -0.00485846286 -0.0285736918 0.0116773306 tminNT of Ag 0.0201367843 pred-step length 0.0240000002 pred-step by Branin is -0.00640351747 -0.0326064514 0.00603290287 along NT |Ag| = 0.0201367843 at node 6 hc 1.4310057 nc 1.78981656 w 41.3530073 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.43327081724580 1.83095727512485 40.60999845309198 9 1.43196765604115 1.82241017904456 40.77774783582991 10 1.43035386084599 1.81381027564489 40.95213951126883 11 1.42847411504537 1.80517639928436 41.13256598048778 12 1.42637781956667 1.79652326639675 41.31830038708514 13 1.42411372561750 1.78786112504186 41.50858413429725 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.4310057 nc 1.78981656 w 41.3530073 kette( 7) in angstroem,degree HCNvri2 hc 1.4310057 nc 1.78981656 w 41.3530073 Energy -92.5378736 at iter 1kete( 7) iterNT= 1 grad -0.02536530000000 0.25712490000000 0.03990140000000 gradcont 0.13448664259835 0.48546049063845 -0.04652698696914 PES full gradient norm 0.345768988 rgeq 0.02629551232616 0.06325998068073 0.35008736818433 0.02498210719835 -0.02047484994333 -0.07293970832067 rgrad -0.00220373442 0.000490142852 -0.0014334196 PES reduced grad norm 0.00287486372 in QR 0.0737131817 0.970709746 0.228667783 0.177334231 -0.238395761 0.954840317 0.981386233 -0.0298336924 -0.189712976 tang from rgeq used 0.325994272 1.36124324 -0.270459366 rgeq*tang gives 0. 3.46944695E-18 tang*G_ij*told -0.997642616 tang is 0.325994272 1.36124324 -0.270459366 tcov is -0.13565722960527 0.67475064598643 -0.46485254129355 K mat is 0.0262955123 0.0632599807 0.350087368 0.00220373442 0.0249821072 -0.0204748499 -0.0729397083 -0.000490142852 -0.13565723 0.674750646 -0.464852541 0. detK is 0.00783394682 in linsolve -0.140422376 0.643649947 -0.501658989 -0.000325471807 0. -0.213129597 -0.154240327 -0.00168411011 0. 0. -0.261758347 -0.00146783059 dstep by linsolve would be -9.72515622E-05 0.0038436487 0.00560757895 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 7 |rgnorm| 0.00287486372 in linsolve -0.140422376 0.643649947 -0.501658989 -0.0235110469 0. -0.213129597 -0.154240327 0.00427762153 0. 0. -0.261758347 -0.00316691052 pred-step length 0.0270021772 pred-step by RGF3 would be -0.00792111416 -0.0288261894 0.0120986038 tminNT of Ag 0.0201073174 pred-step length 0.0240000002 pred-step by Branin is -0.00782035628 -0.0327733122 0.00633450378 along NT |Ag| = 0.0201073174 at node 7 hc 1.42686735 nc 1.77247367 w 41.7159477 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.43196765604115 1.82241017904456 40.77774783582991 10 1.43035386084599 1.81381027564489 40.95213951126883 11 1.42847411504537 1.80517639928436 41.13256598048778 12 1.42637781956667 1.79652326639675 41.31830038708514 13 1.42411372561750 1.78786112504186 41.50858413429725 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.42686735 nc 1.77247367 w 41.7159477 kette( 8) in angstroem,degree HCNvri2 hc 1.42686735 nc 1.77247367 w 41.7159477 Energy -92.5459557 at iter 1kete( 8) iterNT= 1 grad -0.02595060000000 0.26391580000000 0.04135480000000 gradcont 0.13688365699027 0.49825483058577 -0.04806352440964 PES full gradient norm 0.35490486 rgeq 0.03281368766508 0.06217213583453 0.34735587062103 0.02326301711137 -0.02025570403138 -0.06956200502095 rgrad -0.00217804989 0.000511212682 -0.00107040078 PES reduced grad norm 0.00283231139 in QR 0.0925898348 0.964243277 0.248318396 0.175430078 -0.261286096 0.949185895 0.980128262 -0.0443224496 -0.19334971 tang from rgeq used 0.356821982 1.36393597 -0.277834537 rgeq*tang gives -2.77555756E-17 3.46944695E-18 tang*G_ij*told -0.998338186 tang is 0.356821982 1.36393597 -0.277834537 tcov is -0.11777396298420 0.66744483450942 -0.47392351577325 K mat is 0.0328136877 0.0621721358 0.347355871 0.00217804989 0.0232630171 -0.020255704 -0.069562005 -0.000511212682 -0.117773963 0.667444835 -0.473923516 0. detK is 0.00759796038 in linsolve -0.124453254 0.619017443 -0.527070635 -0.000478713876 -6.9388939E-18 -0.258022637 -0.127713591 -0.00171342031 -2.77555756E-17 0. -0.236609926 -0.00135656316 dstep by linsolve would be -0.00152014824 0.0038027514 0.00573333159 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 8 |rgnorm| 0.00283231139 in linsolve -0.124453254 0.619017443 -0.527070635 -0.0231906563 -6.9388939E-18 -0.258022637 -0.127713591 0.00588121437 -2.77555756E-17 0. -0.236609926 -0.002934285 pred-step length 0.0270677136 pred-step by RGF3 would be -0.0100838759 -0.0289317122 0.0124013605 tminNT of Ag 0.0198497591 pred-step length 0.0240000002 pred-step by Branin is -0.00852626321 -0.0328238712 0.00652877032 along NT |Ag| = 0.0198497591 at node 8 hc 1.42235545 nc 1.75510403 w 42.0900187 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.43035386084599 1.81381027564489 40.95213951126883 11 1.42847411504537 1.80517639928436 41.13256598048778 12 1.42637781956667 1.79652326639675 41.31830038708514 13 1.42411372561750 1.78786112504186 41.50858413429725 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.42235545 nc 1.75510403 w 42.0900187 kette( 9) in angstroem,degree HCNvri2 hc 1.42235545 nc 1.75510403 w 42.0900187 Energy -92.5542217 at iter 1kete( 9) iterNT= 1 grad -0.02644360000000 0.26994180000000 0.04261370000000 gradcont 0.13882239183094 0.50963300211111 -0.04952369208726 PES full gradient norm 0.363028795 rgeq 0.03945043797883 0.06026721435028 0.34373372629611 0.02143249368500 -0.01921416077751 -0.06557817659540 rgrad -0.00212788039 0.000518786468 -0.000780857247 PES reduced grad norm 0.00276842798 in QR 0.112330446 0.961048609 0.252522163 0.171603749 -0.269074508 0.947708322 0.97874104 -0.0631227483 -0.195144804 tang from rgeq used 0.363704029 1.36497062 -0.281064245 rgeq*tang gives 1.38777878E-17 -3.46944695E-18 tang*G_ij*told -0.998563098 tang is 0.363704029 1.36497062 -0.281064245 tcov is -0.11276469038651 0.66547282665486 -0.47199924868584 K mat is 0.039450438 0.0602672144 0.343733726 0.00212788039 0.0214324937 -0.0192141608 -0.0655781766 -0.000518786468 -0.11276469 0.665472827 -0.471999249 0. detK is 0.0072925809 in linsolve -0.121373655 0.602075272 -0.538665422 -0.000600022512 3.46944695E-18 -0.290449257 -0.110829549 -0.00171964009 1.38777878E-17 5.55111512E-17 -0.206864779 -0.0012164807 dstep by linsolve would be -0.00291636669 0.00367671903 0.00588055976 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 9 |rgnorm| 0.00276842798 in linsolve -0.121373655 0.602075272 -0.538665422 -0.0228977162 3.46944695E-18 -0.290449257 -0.110829549 0.0070476675 1.38777878E-17 5.55111512E-17 -0.206864779 -0.00261189574 pred-step length 0.0271706286 pred-step by RGF3 would be -0.0116452635 -0.0290825762 0.0126261017 tminNT of Ag 0.0193226202 pred-step length 0.0240000002 pred-step by Branin is -0.00866701766 -0.0328345811 0.00662144521 along NT |Ag| = 0.0193226202 at node 9 hc 1.41776906 nc 1.73772873 w 42.4693995 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.42847411504537 1.80517639928436 41.13256598048778 12 1.42637781956667 1.79652326639675 41.31830038708514 13 1.42411372561750 1.78786112504186 41.50858413429725 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.41776906 nc 1.73772873 w 42.4693995 kette( 10) in angstroem,degree HCNvri2 hc 1.41776906 nc 1.73772873 w 42.4693995 Energy -92.5626577 at iter 1kete( 10) iterNT= 1 grad -0.02685590000000 0.27528340000000 0.04371890000000 gradcont 0.14035857052257 0.51973909258501 -0.05089478020646 PES full gradient norm 0.370244533 rgeq 0.04611936804495 0.05784043077898 0.33953170563023 0.01954515295634 -0.01762640343163 -0.06107012291020 rgrad -0.00205794401 0.000517111367 -0.000536270652 PES reduced grad norm 0.00268445348 in QR 0.132718683 0.960064781 0.246295285 0.166448633 -0.26655338 0.949338795 0.977077583 -0.0849994807 -0.195178084 tang from rgeq used 0.354316937 1.36570546 -0.28078045 rgeq*tang gives 0. 0. tang*G_ij*told -0.998546671 tang is 0.354316937 1.36570546 -0.28078045 tcov is -0.11646040346954 0.66780826298775 -0.46026888634547 K mat is 0.046119368 0.0578404308 0.339531706 0.00205794401 0.019545153 -0.0176264034 -0.0610701229 -0.000517111367 -0.116460403 0.667808263 -0.460268886 0. detK is 0.00692148849 in linsolve -0.126775529 0.595147716 -0.536921153 -0.000668930804 3.46944695E-18 -0.308906584 -0.106476005 -0.00170362125 2.77555756E-17 5.55111512E-17 -0.176740836 -0.00107365912 dstep by linsolve would be -0.00439100003 0.00342111354 0.00607476545 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 10 |rgnorm| 0.00268445348 in linsolve -0.126775529 0.595147716 -0.536921153 -0.0227161645 3.46944695E-18 -0.308906584 -0.106476005 0.00770387548 2.77555756E-17 5.55111512E-17 -0.176740836 -0.00226466805 pred-step length 0.0273263505 pred-step by RGF3 would be -0.0128946066 -0.0293558177 0.0128134963 tminNT of Ag 0.0185474211 pred-step length 0.0240000002 pred-step by Branin is -0.00842257624 -0.0328380957 0.00662687977 along NT |Ag| = 0.0185474211 at node 10 hc 1.41331202 nc 1.72035156 w 42.8490918 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.42637781956667 1.79652326639675 41.31830038708514 13 1.42411372561750 1.78786112504186 41.50858413429725 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.41331202 nc 1.72035156 w 42.8490918 kette( 11) in angstroem,degree HCNvri2 hc 1.41331202 nc 1.72035156 w 42.8490918 Energy -92.5712562 at iter 1kete( 11) iterNT= 1 grad -0.02719930000000 0.28003160000000 0.04471040000000 gradcont 0.14155296785848 0.52873734821698 -0.05216945507686 PES full gradient norm 0.376670301 rgeq 0.05274903354894 0.05513811230473 0.33507744751956 0.01765398146008 -0.01573598215114 -0.05619185913300 rgrad -0.00197216848 0.000509961056 -0.000310690084 PES reduced grad norm 0.00258412219 in QR 0.153493629 0.960199549 0.233359235 0.160445573 -0.257241745 0.952934364 0.975036883 -0.108827897 -0.193544736 tang from rgeq used 0.334616217 1.36642243 -0.277525796 rgeq*tang gives 0. 3.46944695E-18 tang*G_ij*told -0.998477431 tang is 0.334616217 1.36642243 -0.277525796 tcov is -0.12549605617492 0.67317974886206 -0.44012164288278 K mat is 0.0527490335 0.0551381123 0.335077448 0.00197216848 0.0176539815 -0.0157359822 -0.0561918591 -0.000509961056 -0.125496056 0.673179749 -0.440121643 0. detK is 0.00649836912 in linsolve -0.137271205 0.596270166 -0.523901075 -0.000692258352 3.46944695E-18 -0.317680179 -0.111638618 -0.00166689464 2.77555756E-17 0. -0.149016656 -0.000944324844 dstep by linsolve would be -0.00602391762 0.00302013177 0.00633704226 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 11 |rgnorm| 0.00258412219 in linsolve -0.137271205 0.596270166 -0.523901075 -0.0226335342 3.46944695E-18 -0.317680179 -0.111638618 0.00800757083 2.77555756E-17 0. -0.149016656 -0.00193686804 pred-step length 0.0275603806 pred-step by RGF3 would be -0.0140547069 -0.0297740068 0.0129976614 tminNT of Ag 0.0175731736 pred-step length 0.0240000002 pred-step by Branin is -0.00793342066 -0.0328414324 0.00655826321 along NT |Ag| = 0.0175731736 at node 11 hc 1.40911384 nc 1.70297263 w 43.2248526 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.42411372561750 1.78786112504186 41.50858413429725 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.40911384 nc 1.70297263 w 43.2248526 kette( 12) in angstroem,degree HCNvri2 hc 1.40911384 nc 1.70297263 w 43.2248526 Energy -92.5800105 at iter 1kete( 12) iterNT= 1 grad -0.02748400000000 0.28426490000000 0.04561270000000 gradcont 0.14246079438404 0.53677167941868 -0.05334501777343 PES full gradient norm 0.382409126 rgeq 0.05928028527269 0.05234073396130 0.33066219357986 0.01580387819389 -0.01372055338013 -0.05110465805087 rgrad -0.00187387185 0.000499582184 -9.18972691E-05 PES reduced grad norm 0.00247195414 in QR 0.174360424 0.960697532 0.216006237 0.153949201 -0.243265121 0.957664724 0.972572921 -0.13372484 -0.190314427 tang from rgeq used 0.308328197 1.36697459 -0.271655601 rgeq*tang gives 1.38777878E-17 -1.73472348E-18 tang*G_ij*told -0.998426641 tang is 0.308328197 1.36697459 -0.271655601 tcov is -0.13771295405916 0.68058914151062 -0.41270167957380 K mat is 0.0592802853 0.052340734 0.330662194 0.00187387185 0.0158038782 -0.0137205534 -0.0511046581 -0.000499582184 -0.137712954 0.680589142 -0.41270168 0. detK is 0.00603906158 in linsolve -0.150760646 0.602544548 -0.501645931 -0.000684451309 -3.46944695E-18 -0.321044317 -0.122699648 -0.00161144972 -2.77555756E-17 -5.55111512E-17 -0.124771811 -0.000834106863 dstep by linsolve would be -0.0078544666 0.00246444292 0.00668505854 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 12 |rgnorm| 0.00247195414 in linsolve -0.150760646 0.602544548 -0.501645931 -0.0226073536 -3.46944695E-18 -0.321044317 -0.122699648 0.00812120743 -2.77555756E-17 -5.55111512E-17 -0.124771811 -0.00164758594 pred-step length 0.0279012981 pred-step by RGF3 would be -0.0152543434 -0.0303429476 0.013204793 tminNT of Ag 0.0164540983 pred-step length 0.0240000002 pred-step by Branin is -0.00728823274 -0.0328411786 0.00642470466 along NT |Ag| = 0.0164540983 at node 12 hc 1.40525707 nc 1.68559383 w 43.5929611 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.42172763158304 1.77919633981645 41.70265444762956 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.40525707 nc 1.68559383 w 43.5929611 kette( 13) in angstroem,degree HCNvri2 hc 1.40525707 nc 1.68559383 w 43.5929611 Energy -92.5889124 at iter 1kete( 13) iterNT= 1 grad -0.02771890000000 0.28804040000000 0.04644580000000 gradcont 0.14312313998674 0.54394520144928 -0.05441694807713 PES full gradient norm 0.387535214 rgeq 0.06567153119147 0.04956365302538 0.32650880015773 0.01402629389422 -0.01169147050385 -0.04593781324620 rgrad -0.00176700719 0.000488261723 0.000131279343 PES reduced grad norm 0.00235460886 in QR 0.195035686 0.961155154 0.195299391 0.147197437 -0.225552741 0.963046663 0.969687576 -0.159080897 -0.185470409 tang from rgeq used 0.2772273 1.36704383 -0.26327507 rgeq*tang gives 0. -5.20417043E-18 tang*G_ij*told -0.998397099 tang is 0.2772273 1.36704383 -0.26327507 tcov is -0.15202360381719 0.68942061118191 -0.37860365579545 K mat is 0.0656715312 0.049563653 0.3265088 0.00176700719 0.0140262939 -0.0116914705 -0.0459378132 -0.000488261723 -0.152023604 0.689420611 -0.378603656 0. detK is 0.00555689202 in linsolve -0.166194654 0.612036972 -0.471463346 -0.000657022129 -3.46944695E-18 -0.321410594 -0.137692676 -0.00154136071 -2.77555756E-17 0. -0.104029071 -0.00074380306 dstep by linsolve would be -0.00994933211 0.00173256403 0.00714995388 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 13 |rgnorm| 0.00235460886 in linsolve -0.166194654 0.612036972 -0.471463346 -0.0226105954 -3.46944695E-18 -0.321410594 -0.137692676 0.00813379103 -2.77555756E-17 0. -0.104029071 -0.00140112133 pred-step length 0.0283972138 pred-step by RGF3 would be -0.0166027874 -0.0310764881 0.0134685556 tminNT of Ag 0.0152359238 pred-step length 0.0240000002 pred-step by Branin is -0.0065291738 -0.0328296378 0.00622924072 along NT |Ag| = 0.0152359238 at node 13 hc 1.40180199 nc 1.66822114 w 43.9498703 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.41926018515517 1.77053226849369 41.89978183394992 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.40180199 nc 1.66822114 w 43.9498703 kette( 14) in angstroem,degree HCNvri2 hc 1.40180199 nc 1.66822114 w 43.9498703 Energy -92.5979514 at iter 1kete( 14) iterNT= 1 grad -0.02790750000000 0.29138800000000 0.04721120000000 gradcont 0.14357530876516 0.55031496815910 -0.05538169471622 PES full gradient norm 0.39208892 rgeq 0.07188649977656 0.04688182218949 0.32279396379459 0.01234494893449 -0.00971568572639 -0.04078532954017 rgrad -0.00165237106 0.000475945066 0.00035551512 PES reduced grad norm 0.00223404984 in QR 0.215223719 0.961396265 0.171452534 0.140361266 -0.204197611 0.968814766 0.966425096 -0.184446622 -0.178890966 tang from rgeq used 0.241774331 1.36617719 -0.25226366 rgeq*tang gives 1.38777878E-17 -5.20417043E-18 tang*G_ij*told -0.998369126 tang is 0.241774331 1.36617719 -0.25226366 tcov is -0.16804246675465 0.69931643093655 -0.33789328114600 K mat is 0.0718864998 0.0468818222 0.322793964 0.00165237106 0.0123449489 -0.00971568573 -0.0407853295 -0.000475945066 -0.168042467 0.699316431 -0.337893281 0. detK is 0.00506287882 in linsolve -0.183189348 0.623751484 -0.433875969 -0.000616343994 0. -0.319796587 -0.155930002 -0.00145885165 0. -5.55111512E-17 -0.0864218365 -0.000669869964 dstep by linsolve would be -0.0123297038 0.000782411074 0.00775116557 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 14 |rgnorm| 0.00223404984 in linsolve -0.183189348 0.623751484 -0.433875969 -0.0226319212 0. -0.319796587 -0.155930002 0.00808266837 0. -5.55111512E-17 -0.0864218365 -0.0011930961 pred-step length 0.0290840347 pred-step by RGF3 would be -0.0181322878 -0.0320058419 0.0138054935 tminNT of Ag 0.0139561849 pred-step length 0.0240000002 pred-step by Branin is -0.00566814628 -0.0327958627 0.0059697457 along NT |Ag| = 0.0139561849 at node 14 hc 1.39880253 nc 1.65086632 w 44.2919115 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.41674593665276 1.76187020392803 42.09929057683588 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.39880253 nc 1.65086632 w 44.2919115 kette( 15) in angstroem,degree HCNvri2 hc 1.39880253 nc 1.65086632 w 44.2919115 Energy -92.6071144 at iter 1kete( 15) iterNT= 1 grad -0.02805360000000 0.29432100000000 0.04791060000000 gradcont 0.14384085603480 0.55590455694942 -0.05623156786070 PES full gradient norm 0.39608717 rgeq 0.07789945530396 0.04434048404013 0.31964978666357 0.01077431132286 -0.00782836709593 -0.03570616585699 rgrad -0.0015326265 0.000463334382 0.000580480996 PES reduced grad norm 0.00211519031 in QR 0.234651401 0.961366699 0.143919386 0.133563921 -0.178534728 0.974826154 0.96286001 -0.209521885 -0.17029733 tang from rgeq used 0.201331049 1.36369934 -0.238231562 rgeq*tang gives 0. 1.73472348E-18 tang*G_ij*told -0.998309358 tang is 0.201331049 1.36369934 -0.238231562 tcov is -0.18592934799862 0.71008579621053 -0.29001118015500 K mat is 0.0778994553 0.044340484 0.319649787 0.0015326265 0.0107743113 -0.0078283671 -0.0357061659 -0.000463334382 -0.185929348 0.710085796 -0.29001118 0. detK is 0.00456515376 in linsolve -0.20187653 0.637300606 -0.388541573 -0.000566676377 -1.73472348E-18 -0.316381317 -0.177437492 -0.00136774116 -5.55111512E-17 0. -0.0714757545 -0.00060974153 dstep by linsolve would be -0.0150677869 -0.000461256909 0.00853074633 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 15 |rgnorm| 0.00211519031 in linsolve -0.20187653 0.637300606 -0.388541573 -0.022670803 -1.73472348E-18 -0.316381317 -0.177437492 0.00797252574 -5.55111512E-17 0. -0.0714757545 -0.00101840827 pred-step length 0.0300279808 pred-step by RGF3 would be -0.0198997321 -0.0331900414 0.0142483039 tminNT of Ag 0.0126430047 pred-step length 0.0240000002 pred-step by Branin is -0.00469064741 -0.0327236505 0.00563748667 along NT |Ag| = 0.0126430047 at node 15 hc 1.39632035 nc 1.63354971 w 44.6149157 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.41421333463840 1.75321016261384 42.30056447755611 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.39632035 nc 1.63354971 w 44.6149157 kette( 16) in angstroem,degree HCNvri2 hc 1.39632035 nc 1.63354971 w 44.6149157 Energy -92.6163842 at iter 1kete( 16) iterNT= 1 grad -0.02816080000000 0.29683860000000 0.04855210000000 gradcont 0.14393448176159 0.56070788875475 -0.05695244129816 PES full gradient norm 0.399526298 rgeq 0.08369091021920 0.04196322574495 0.31718094325480 0.00932219553862 -0.00604381573296 -0.03073182449771 rgrad -0.00141161416 0.000452296217 0.000814706457 PES reduced grad norm 0.00200663474 in QR 0.253064662 0.961024219 0.111313643 0.126888446 -0.147035896 0.980958596 0.95909207 -0.234121541 -0.159152459 tang from rgeq used 0.154157509 1.3585229 -0.220409161 rgeq*tang gives 0. 0. tang*G_ij*told -0.998164311 tang is 0.154157509 1.3585229 -0.220409161 tcov is -0.20632679747695 0.72161808549592 -0.23352989713882 K mat is 0.0836909102 0.0419632257 0.317180943 0.00141161416 0.00932219554 -0.00604381573 -0.0307318245 -0.000452296217 -0.206326797 0.721618085 -0.233529897 0. detK is 0.00406971213 in linsolve -0.222849319 0.652609351 -0.334047013 -0.000511210356 -1.73472348E-18 -0.310855491 -0.202597291 -0.00127258533 -2.77555756E-17 0. -0.0587481013 -0.000562509513 dstep by linsolve would be -0.0183448523 -0.00214656482 0.00957493946 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 16 |rgnorm| 0.00200663474 in linsolve -0.222849319 0.652609351 -0.334047013 -0.0227317996 -1.73472348E-18 -0.310855491 -0.202597291 0.00779101489 -2.77555756E-17 0. -0.0587481013 -0.000873276389 pred-step length 0.0313644882 pred-step by RGF3 would be -0.0220446326 -0.0347511148 0.0148647594 tminNT of Ag 0.0113174956 pred-step length 0.0240000002 pred-step by Branin is -0.00355567856 -0.0325869865 0.00521453398 along NT |Ag| = 0.0113174956 at node 16 hc 1.39443877 nc 1.61630543 w 44.9136865 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.41168498907244 1.74455148934971 42.50305500514087 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.39443877 nc 1.61630543 w 44.9136865 kette( 17) in angstroem,degree HCNvri2 hc 1.39443877 nc 1.61630543 w 44.9136865 Energy -92.6257375 at iter 1kete( 17) iterNT= 1 grad -0.02822820000000 0.29892150000000 0.04911940000000 gradcont 0.14387689039958 0.56469170114099 -0.05753248872174 PES full gradient norm 0.402381837 rgeq 0.08923187707390 0.03977255082213 0.31550170802773 0.00799708280597 -0.00437001669085 -0.02587696406045 rgrad -0.00129006426 0.000441593767 0.00104480085 PES reduced grad norm 0.00190890226 in QR 0.270169608 0.960162212 0.0713926454 0.120420357 -0.107265312 0.986910883 0.95525249 -0.258036199 -0.144602903 tang from rgeq used 0.0975751249 1.34884976 -0.197634452 rgeq*tang gives -6.9388939E-18 -8.67361738E-19 tang*G_ij*told -0.997857645 tang is 0.0975751249 1.34884976 -0.197634452 tcov is -0.23020890050788 0.73366477633925 -0.16626202483437 K mat is 0.0892318771 0.0397725508 0.315501708 0.00129006426 0.00799708281 -0.00437001669 -0.0258769641 -0.000441593767 -0.230208901 0.733664776 -0.166262025 0. detK is 0.00358241778 in linsolve -0.247027163 0.669489653 -0.268071198 -0.000451704957 0. -0.302735133 -0.2317263 -0.00117479167 0. 0. -0.04790366 -0.000524497869 dstep by linsolve would be -0.0222496967 -0.00450024726 0.0109490145 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 17 |rgnorm| 0.00190890226 in linsolve -0.247027163 0.669489653 -0.268071198 -0.0228177217 0. -0.302735133 -0.2317263 0.00752633908 0. 0. -0.04790366 -0.000751715797 pred-step length 0.033207486 pred-step by RGF3 would be -0.0245914998 -0.0368726418 0.0156922414 tminNT of Ag 0.00999952173 pred-step length 0.0240000002 pred-step by Branin is -0.00220185314 -0.0323435114 0.00467429302 along NT |Ag| = 0.00999952173 at node 17 hc 1.3932736 nc 1.59918998 w 45.1815037 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.40917861393409 1.73589323457133 42.70627202541398 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.3932736 nc 1.59918998 w 45.1815037 kette( 18) in angstroem,degree HCNvri2 hc 1.3932736 nc 1.59918998 w 45.1815037 Energy -92.6351402 at iter 1kete( 18) iterNT= 1 grad -0.02825630000000 0.30054180000000 0.04960150000000 gradcont 0.14368560468473 0.56780342834034 -0.05795312870219 PES full gradient norm 0.404615968 rgeq 0.09449159208328 0.03778193040122 0.31473118522113 0.00680439215144 -0.00280639891645 -0.02114036182062 rgrad -0.0011709952 0.000431231303 0.00126425856 PES reduced grad norm 0.00182529973 in QR 0.285667594 0.958114604 0.0202591195 0.114222577 -0.0550302797 0.991929872 0.951497361 -0.281048171 -0.125158687 tang from rgeq used 0.0271939577 1.3314744 -0.16800138 rgeq*tang gives 0. 1.30104261E-18 tang*G_ij*told -0.997224324 tang is 0.0271939577 1.3314744 -0.16800138 tcov is -0.25912408275315 0.74567119348535 -0.08454992198435 K mat is 0.0944915921 0.0377819304 0.314731185 0.0011709952 0.00680439215 -0.00280639892 -0.0211403618 -0.000431231303 -0.259124083 0.745671193 -0.084549922 0. detK is 0.00310868977 in linsolve -0.275898987 0.687463145 -0.186678918 -0.000390414389 -8.67361738E-19 -0.291299337 -0.265153075 -0.00107740777 -5.55111512E-17 0. -0.0386801173 -0.000493922368 dstep by linsolve would be -0.026970961 -0.00792463589 0.0127694124 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 18 |rgnorm| 0.00182529973 in linsolve -0.275898987 0.687463145 -0.186678918 -0.0229311932 -8.67361738E-19 -0.291299337 -0.265153075 0.00716206897 -5.55111512E-17 0. -0.0386801173 -0.000649881883 pred-step length 0.0357595696 pred-step by RGF3 would be -0.027623616 -0.0398800218 0.0168014455 tminNT of Ag 0.0087071159 pred-step length 0.0240000002 pred-step by Branin is -0.00052735044 -0.0319181506 0.00397265865 along NT |Ag| = 0.0087071159 at node 18 hc 1.39299453 nc 1.58229963 w 45.4091203 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.40670781573900 1.72723438705414 42.90977959718199 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.39299453 nc 1.58229963 w 45.4091203 kette( 19) in angstroem,degree HCNvri2 hc 1.39299453 nc 1.58229963 w 45.4091203 Energy -92.6445395 at iter 1kete( 19) iterNT= 1 grad -0.02824640000000 0.30166630000000 0.04999190000000 gradcont 0.14338263044952 0.56997816168876 -0.05818851210992 PES full gradient norm 0.406182468 rgeq 0.09943058846260 0.03599737724324 0.31501361042434 0.00574826782223 -0.00134546718830 -0.01650840708125 rgrad -0.00105878074 0.000422066656 0.00147206512 PES reduced grad norm 0.00176088896 in QR 0.299229456 0.952918753 -0.0490671291 0.108331609 0.0171631434 0.993966644 0.948011601 -0.302739619 -0.0980955035 tang from rgeq used -0.0641877587 1.30026949 -0.12832482 rgeq*tang gives 0. 0. tang*G_ij*told -0.995899645 tang is -0.0641877587 1.30026949 -0.12832482 tcov is -0.29544337729426 0.75622864588490 0.01764963791569 K mat is 0.0994305885 0.0359973772 0.31501361 0.00105878074 0.00574826782 -0.00134546719 -0.0165084071 -0.000422066656 -0.295443377 0.756228646 0.0176496379 0. detK is 0.00265500594 in linsolve -0.311779207 0.705150421 -0.083432842 -0.000329877803 1.73472348E-18 -0.275576251 -0.303152904 -0.000984463202 5.55111512E-17 -1.11022302E-16 -0.0309012866 -0.000470286883 dstep by linsolve would be -0.0328002001 -0.0131695776 0.0152190065 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 19 |rgnorm| 0.00176088896 in linsolve -0.311779207 0.705150421 -0.083432842 -0.0230723859 1.73472348E-18 -0.275576251 -0.303152904 0.00668164927 5.55111512E-17 -1.11022302E-16 -0.0309012866 -0.000565456533 pred-step length 0.0393658789 pred-step by RGF3 would be -0.0312596939 -0.0443760457 0.0182988022 tminNT of Ag 0.00746085431 pred-step length 0.0240000002 pred-step by Branin is 0.0016356344 -0.031168047 0.00303563008 along NT |Ag| = 0.00746085431 at node 19 hc 1.39386007 nc 1.56580621 w 45.5830491 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.40428292960875 1.71857400406569 43.11318843077262 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.39386007 nc 1.56580621 w 45.5830491 kette( 20) in angstroem,degree HCNvri2 hc 1.39386007 nc 1.56580621 w 45.5830491 Energy -92.6538464 at iter 1kete( 20) iterNT= 1 grad -0.02820060000000 0.30225690000000 0.05027150000000 gradcont 0.14300561284085 0.57114477303576 -0.05820896570487 PES full gradient norm 0.407029927 rgeq 0.10398484920579 0.03442309646357 0.31655283327569 0.00483575438826 0.00002391279882 -0.01195873728860 rgrad -0.000958946435 0.000413955821 0.0016552339 PES reduced grad norm 0.00171596267 in QR 0.31043228 0.938820059 -0.149159972 0.102765359 0.122848564 0.987090427 0.945024381 -0.32175321 -0.0583420203 tang from rgeq used -0.187833403 1.24301816 -0.0734686395 rgeq*tang gives 0. -1.08420217E-19 tang*G_ij*told -0.993066155 tang is -0.187833403 1.24301816 -0.0734686395 tcov is -0.34237981738155 0.76159384825676 0.14952435481385 K mat is 0.103984849 0.0344230965 0.316552833 0.000958946435 0.00483575439 2.39127988E-05 -0.0119587373 -0.000413955821 -0.342379817 0.761593848 0.149524355 0. detK is 0.00223190564 in linsolve -0.35785496 0.718656425 0.0512365461 -0.000273055071 8.67361738E-19 -0.254446621 -0.345659134 -0.000900907184 0. 0. -0.0245116249 -0.000452487417 dstep by linsolve would be -0.0398451059 -0.0215369346 0.0184601151 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 20 |rgnorm| 0.00171596267 in linsolve -0.35785496 0.718656425 0.0512365461 -0.023235195 8.67361738E-19 -0.254446621 -0.345659134 0.00608037281 0. 0. -0.0245116249 -0.000495707475 pred-step length 0.0444431381 pred-step by RGF3 would be -0.0353371042 -0.0513693707 0.0202233625 tminNT of Ag 0.00629213503 pred-step length 0.0240000002 pred-step by Branin is 0.0045502036 -0.0298095813 0.00174369011 along NT |Ag| = 0.00629213503 at node 20 hc 1.39626794 nc 1.55003166 w 45.6829552 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40191167875103 1.70991127195571 43.31615013976487 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.39626794 nc 1.55003166 w 45.6829552 kette( 21) in angstroem,degree HCNvri2 hc 1.39626794 nc 1.55003166 w 45.6829552 Energy -92.6628987 at iter 1kete( 21) iterNT= 1 grad -0.02812510000000 0.30228550000000 0.05041930000000 gradcont 0.14261929515082 0.57125006824706 -0.05797725539727 PES full gradient norm 0.407119453 rgeq 0.10805423439147 0.03305190482382 0.31963330676127 0.00407619418627 0.00132124652797 -0.00746232797807 rgrad -0.000880253348 0.00040717578 0.00179733542 PES reduced grad norm 0.00168923228 in QR 0.318726587 0.898342054 -0.302315922 0.0974929012 0.286187445 0.95320086 0.94281944 -0.333284113 0.00363357434 tang from rgeq used -0.359920197 1.1348269 0.00432592761 rgeq*tang gives -2.16840434E-19 1.01643954E-19 tang*G_ij*told -0.986836337 tang is -0.359920197 1.1348269 0.00432592761 tcov is -0.40319192251185 0.75208355243863 0.32326838058910 K mat is 0.108054234 0.0330519048 0.319633307 0.000880253348 0.00407619419 0.00132124653 -0.00746232798 -0.00040717578 -0.403191923 0.752083552 0.323268381 0. detK is 0.00185863021 in linsolve -0.417439887 0.717845225 0.229570505 -0.000223877442 0. -0.226764366 -0.391963576 -0.000834634764 0. 0. -0.0196346986 -0.000440342792 dstep by linsolve would be -0.0474621775 -0.035084175 0.0224267661 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 21 |rgnorm| 0.00168923228 in linsolve -0.417439887 0.717845225 0.229570505 -0.023404715 0. -0.226764366 -0.391963576 0.0053821791 0. 0. -0.0196346986 -0.000438304273 pred-step length 0.0513748906 pred-step by RGF3 would be -0.0388240927 -0.0623200208 0.0223229438 tminNT of Ag 0.00525631751 pred-step length 0.0240000002 pred-step by Branin is 0.00860025619 -0.0272637707 -8.59520625E-05 along NT |Ag| = 0.00525631751 at node 21 hc 1.400819 nc 1.5356043 w 45.6780305 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.39959986374644 1.70124553238483 43.51834866906191 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.400819 nc 1.5356043 w 45.6780305 kette( 22) in angstroem,degree HCNvri2 hc 1.400819 nc 1.5356043 w 45.6780305 Energy -92.6713802 at iter 1kete( 22) iterNT= 1 grad -0.02803570000000 0.30176240000000 0.05041100000000 gradcont 0.14233859415291 0.57031248377266 -0.05745224906972 PES full gradient norm 0.406462878 rgeq 0.11147233564334 0.03185634112263 0.32463846053536 0.00348334368910 0.00257781604592 -0.00299550943792 rgrad -0.000837654408 0.000402640843 0.00187255798 PES reduced grad norm 0.00167865442 in QR 0.323371808 0.781065762 -0.534197481 0.0924125486 0.535763097 0.839296029 0.94174869 -0.320771225 0.101070404 tang from rgeq used -0.592788262 0.93135002 0.112155806 rgeq*tang gives 6.9388939E-18 -3.7947076E-19 tang*G_ij*told -0.974083028 tang is -0.592788262 0.93135002 0.112155806 tcov is -0.47576150456660 0.70538830588729 0.54398210563884 K mat is 0.111472336 0.0318563411 0.324638461 0.000837654408 0.00348334369 0.00257781605 -0.00299550944 -0.000402640843 -0.475761505 0.705388306 0.543982106 0. detK is 0.0015727103 in linsolve -0.488658597 0.679485685 0.455590004 -0.000188214753 -8.67361738E-19 -0.192076385 -0.439855227 -0.000799348137 -5.55111512E-17 2.77555756E-17 -0.0167559561 -0.000435203767 dstep by linsolve would be -0.0523180553 -0.0553167758 0.0259730788 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 22 |rgnorm| 0.00167865442 in linsolve -0.488658597 0.679485685 0.455590004 -0.0235547866 -8.67361738E-19 -0.192076385 -0.439855227 0.00467799581 -5.55111512E-17 2.77555756E-17 -0.0167559561 -0.0003901011 pred-step length 0.059712503 pred-step by RGF3 would be -0.0380911369 -0.0776691765 0.0232813394 tminNT of Ag 0.00446068701 pred-step length 0.0240000002 pred-step by Branin is 0.014101339 -0.0224846208 -0.00262946111 along NT |Ag| = 0.00446068701 at node 22 hc 1.4082811 nc 1.52370596 w 45.5273735 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.39735186987844 1.69257628415355 43.71949278578261 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.4082811 nc 1.52370596 w 45.5273735 kette( 23) in angstroem,degree HCNvri2 hc 1.4082811 nc 1.52370596 w 45.5273735 Energy -92.6786826 at iter 1kete( 23) iterNT= 1 grad -0.02796650000000 0.30079810000000 0.05022480000000 gradcont 0.14234966424547 0.56853656310409 -0.05660919553082 PES full gradient norm 0.405204296 rgeq 0.11398291831198 0.03077374908167 0.33194954294278 0.00307300562470 0.00383453369175 0.00141799698832 rgrad -0.000855477214 0.000402570854 0.00184166147 PES reduced grad norm 0.00168652934 in QR 0.323520678 0.506457994 -0.799271337 0.0873459315 0.825107024 0.558183739 0.942181012 -0.250397081 0.222702139 tang from rgeq used -0.85613246 0.597893601 0.238545437 rgeq*tang gives 1.38777878E-17 -4.87890978E-19 tang*G_ij*told -0.957475974 tang is -0.85613246 0.597893601 0.238545437 tcov is -0.53948143735336 0.59157509969565 0.77315863198636 K mat is 0.113982918 0.0307737491 0.331949543 0.000855477214 0.00307300562 0.00383453369 0.00141799699 -0.000402570854 -0.539481437 0.5915751 0.773158632 0. detK is 0.00143579958 in linsolve -0.551399828 0.572405546 0.687819937 -0.000174596875 4.33680869E-19 -0.152560533 -0.484333763 -0.000817529847 1.11022302E-16 2.77555756E-17 -0.0170680928 -0.000441662131 dstep by linsolve would be -0.0471215481 -0.0767913033 0.0258764781 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 23 |rgnorm| 0.00168652934 in linsolve -0.551399828 0.572405546 0.687819937 -0.0236558422 4.33680869E-19 -0.152560533 -0.484333763 0.00414448401 1.11022302E-16 2.77555756E-17 -0.0170680928 -0.000343945754 pred-step length 0.0664223711 pred-step by RGF3 would be -0.0265743689 -0.0911407499 0.0201513876 tminNT of Ag 0.00408644945 pred-step length 0.0240000002 pred-step by Branin is 0.0203963065 -0.0145936974 -0.00564242777 along NT |Ag| = 0.00408644945 at node 23 hc 1.41907436 nc 1.51598331 w 45.2040862 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.39517108990730 1.68390318151353 43.91930987658763 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.41907436 nc 1.51598331 w 45.2040862 kette( 24) in angstroem,degree HCNvri2 hc 1.41907436 nc 1.51598331 w 45.2040862 Energy -92.6839176 at iter 1kete( 24) iterNT= 1 grad -0.02796750000000 0.29967240000000 0.04987080000000 gradcont 0.14285605644706 0.56644257882738 -0.05549635393272 PES full gradient norm 0.403713048 rgeq 0.11533173201588 0.02970772041147 0.34148064530094 0.00284430366259 0.00511297067030 0.00562675216248 rgrad -0.000958810388 0.000410742787 0.0016702883 PES reduced grad norm 0.00173072869 in QR 0.318901516 0.155652225 -0.934919359 0.0821442364 0.978171743 0.190872643 0.944221451 -0.137667812 0.299154518 tang from rgeq used -1.05600909 0.215594259 0.337900684 rgeq*tang gives 2.77555756E-17 4.33680869E-19 tang*G_ij*told -0.959494864 tang is -1.05600909 0.215594259 0.337900684 tcov is -0.56503518564034 0.42859745498938 0.92013591891859 K mat is 0.115331732 0.0297077204 0.341480645 0.000958810388 0.00284430366 0.00511297067 0.00562675216 -0.000410742787 -0.565035186 0.428597455 0.920135919 0. detK is 0.00149508423 in linsolve -0.576692517 0.413967322 0.83321631 -0.000189724996 0. -0.115045756 -0.518202249 -0.000912018894 -1.11022302E-16 2.77555756E-17 -0.0225346461 -0.000469311154 dstep by linsolve would be -0.0312284107 -0.0858803277 0.0208262048 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 24 |rgnorm| 0.00173072869 in linsolve -0.576692517 0.413967322 0.83321631 -0.0237045863 0. -0.115045756 -0.518202249 0.00388567952 -1.11022302E-16 2.77555756E-17 -0.0225346461 -0.000286563816 pred-step length 0.0675852021 pred-step by RGF3 would be -0.00588419226 -0.09105459 0.0127165883 tminNT of Ag 0.00428952073 pred-step length 0.0240000002 pred-step by Branin is 0.0252528369 -0.00542338215 -0.00804893088 along NT |Ag| = 0.00428952073 at node 24 hc 1.43243758 nc 1.51311338 w 44.7429164 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.39306024272463 1.67522603336705 44.11754065238044 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.43243758 nc 1.51311338 w 44.7429164 kette( 25) in angstroem,degree HCNvri2 hc 1.43243758 nc 1.51311338 w 44.7429164 Energy -92.6866476 at iter 1kete( 25) iterNT= 1 grad -0.02806060000000 0.29869970000000 0.04942780000000 gradcont 0.14386868777112 0.56461519899265 -0.05425749735941 PES full gradient norm 0.402407169 rgeq 0.11561828475665 0.02857853096648 0.35223087247866 0.00274001883401 0.00637891259702 0.00941365467773 rgrad -0.00114144905 0.000430149009 0.00138708167 PES reduced grad norm 0.00184127982 in QR 0.310951407 -0.0801771724 -0.947037931 0.0768609778 0.99529309 -0.0590258896 0.947312838 -0.054436078 0.315650283 tang from rgeq used -1.15584034 -0.0720398857 0.385244686 rgeq*tang gives -2.77555756E-17 -4.33680869E-19 tang*G_ij*told -0.981353914 tang is -1.15584034 -0.0720398857 0.385244686 tcov is -0.56183214904447 0.28886539959865 0.96411860308975 K mat is 0.115618285 0.028578531 0.352230872 0.00114144905 0.00274001883 0.0063789126 0.00941365468 -0.000430149009 -0.561832149 0.2888654 0.964118603 0. detK is 0.00171115461 in linsolve -0.573611767 0.277142483 0.873278291 -0.000228017925 0. -0.0865603047 -0.538402467 -0.00107521003 0. 0. -0.0344629479 -0.000529022985 dstep by linsolve would be -0.0163623696 -0.0830580402 0.0153504856 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 25 |rgnorm| 0.00184127982 in linsolve -0.573611767 0.277142483 0.873278291 -0.0237351572 0. -0.0865603047 -0.538402467 0.00375313148 0. 0. -0.0344629479 -0.000210382962 pred-step length 0.0650971202 pred-step by RGF3 would be 0.0113777988 -0.081329083 0.00610461305 tminNT of Ag 0.00498435634 pred-step length 0.0240000002 pred-step by Branin is 0.0277030173 0.00154259731 -0.00921128737 along NT |Ag| = 0.00498435634 at node 25 hc 1.44709738 nc 1.51392968 w 44.2151485 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.39102166067732 1.66654480154085 44.31393295603852 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.44709738 nc 1.51392968 w 44.2151485 kette( 26) in angstroem,degree HCNvri2 hc 1.44709738 nc 1.51392968 w 44.2151485 Energy -92.6874204 at iter 1kete( 26) iterNT= 1 grad -0.02821420000000 0.29794970000000 0.04896930000000 gradcont 0.14518357374610 0.56318986016500 -0.05301263507550 PES full gradient norm 0.401385128 rgeq 0.11531981480451 0.02737353267997 0.36317928548067 0.00267226343586 0.00757877740888 0.01274236608573 rgrad -0.00136528603 0.000458388665 0.00105392866 PES reduced grad norm 0.00201772346 in QR 0.301860375 -0.205908383 -0.930850177 0.0716527758 0.978535458 -0.193220697 0.950655665 -0.00837232709 0.310134987 tang from rgeq used -1.20093031 -0.249282427 0.400118639 rgeq*tang gives 2.77555756E-17 1.73472348E-18 tang*G_ij*told -0.99552356 tang is -1.20093031 -0.249282427 0.400118639 tcov is -0.55386276176096 0.19612866067281 0.95906767218457 K mat is 0.115319815 0.0273735327 0.363179285 0.00136528603 0.00267226344 0.00757877741 0.0127423661 -0.000458388665 -0.553862762 0.196128661 0.959067672 0. detK is 0.00200149116 in linsolve -0.565747081 0.186393182 0.864831772 -0.000276129744 1.30104261E-18 -0.0673110801 -0.548794996 -0.00126825149 2.22044605E-16 0. -0.0525587217 -0.000624032556 dstep by linsolve would be -0.00704736317 -0.0779607351 0.0118730543 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 26 |rgnorm| 0.00201772346 in linsolve -0.565747081 0.186393182 0.864831772 -0.0237719759 1.30104261E-18 -0.0673110801 -0.548794996 0.00359903585 2.22044605E-16 0. -0.0525587217 -0.000119319171 pred-step length 0.0625721462 pred-step by RGF3 would be 0.0217749645 -0.0719779568 0.00227020687 tminNT of Ag 0.00594482088 pred-step length 0.0240000002 pred-step by Branin is 0.0288093269 0.00584191696 -0.00958131271 along NT |Ag| = 0.00594482088 at node 26 hc 1.46234262 nc 1.51702109 w 43.6661797 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.38905747300747 1.65785960256074 44.50823815189190 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.46234262 nc 1.51702109 w 43.6661797 kette( 27) in angstroem,degree HCNvri2 hc 1.46234262 nc 1.51702109 w 43.6661797 Energy -92.6869642 at iter 1kete( 27) iterNT= 1 grad -0.02839170000000 0.29733390000000 0.04851590000000 gradcont 0.14661544963040 0.56200800543622 -0.05179919291550 PES full gradient norm 0.400534987 rgeq 0.11483947197385 0.02610808656140 0.37394495641393 0.00258211908731 0.00869036102080 0.01571338062222 rgrad -0.00160136448 0.000491649541 0.000705069508 PES reduced grad norm 0.00223700112 in QR 0.292919174 -0.277795762 -0.914892273 0.066593472 0.960466714 -0.270312785 0.953815321 0.0182539448 0.299838501 tang from rgeq used -1.2251142 -0.361970521 0.401507825 rgeq*tang gives 2.77555756E-17 1.73472348E-18 tang*G_ij*told -1.00061116 tang is -1.2251142 -0.361970521 0.401507825 tcov is -0.54810674886426 0.13463476950719 0.93955940731673 K mat is 0.114839472 0.0261080866 0.373944956 0.00160136448 0.00258211909 0.00869036102 0.0157133806 -0.000491649541 -0.548106749 0.13463477 0.939559407 0. detK is 0.00231771892 in linsolve -0.560014089 0.126378155 0.842826361 -0.000326117426 -4.33680869E-19 -0.0539651521 -0.553728929 -0.00145927633 -1.11022302E-16 0. -0.0766917076 -0.000755147322 dstep by linsolve would be -0.00129646843 -0.0739928068 0.0098465316 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 27 |rgnorm| 0.00223700112 in linsolve -0.560014089 0.126378155 0.842826361 -0.0238158159 -4.33680869E-19 -0.0539651521 -0.553728929 0.0034077486 -1.11022302E-16 0. -0.0766917076 -1.61316192E-05 pred-step length 0.0609494092 pred-step by RGF3 would be 0.0281062727 -0.0653055142 0.000210343722 tminNT of Ag 0.00703150064 pred-step length 0.0240000002 pred-step by Branin is 0.0294004012 0.00856596104 -0.00961997972 along NT |Ag| = 0.00703150064 at node 27 hc 1.47790064 nc 1.521554 w 43.1149955 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.38716974888339 1.64917071627580 44.70020731577730 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.47790064 nc 1.521554 w 43.1149955 kette( 28) in angstroem,degree HCNvri2 hc 1.47790064 nc 1.521554 w 43.1149955 Energy -92.6857218 at iter 1kete( 28) iterNT= 1 grad -0.02857290000000 0.29676620000000 0.04806530000000 gradcont 0.14806347554530 0.56091209216304 -0.05061974141606 PES full gradient norm 0.399745047 rgeq 0.11437781859093 0.02479717602229 0.38445808755174 0.00244357639537 0.00971068197703 0.01841665805436 rgrad -0.00183704649 0.000527621127 0.000351699736 PES reduced grad norm 0.00247924025 in QR 0.284608945 -0.325104767 -0.901834042 0.061703381 0.945001333 -0.321193358 0.956655863 0.0357682934 0.289015896 tang from rgeq used -1.240663 -0.441869233 0.397602345 rgeq*tang gives 5.55111512E-17 8.67361738E-19 tang*G_ij*told -1.00230207 tang is -1.240663 -0.441869233 0.397602345 tcov is -0.54414991643683 0.08988303096821 0.91702144347816 K mat is 0.114377819 0.024797176 0.384458088 0.00183704649 0.0024435764 0.00971068198 0.0184166581 -0.000527621127 -0.544149916 0.089883031 0.917021443 0. detK is 0.00264106296 in linsolve -0.55604621 0.0828166207 0.81823894 -0.000375558873 -4.33680869E-19 -0.0439268013 -0.554859341 -0.00162844821 0. -1.38777878E-17 -0.10812803 -0.000927488991 dstep by linsolve would be 0.00268188497 -0.0712768628 0.0085776925 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 28 |rgnorm| 0.00247924025 in linsolve -0.55604621 0.0828166207 0.81823894 -0.0238620927 -4.33680869E-19 -0.0439268013 -0.554859341 0.00320043518 0. -1.38777878E-17 -0.10812803 0.000104318016 pred-step length 0.0600897336 pred-step by RGF3 would be 0.0324577973 -0.0606720012 -0.000964763864 tminNT of Ag 0.00818835227 pred-step length 0.0240000002 pred-step by Branin is 0.0297801431 0.0104866118 -0.00952816592 along NT |Ag| = 0.00818835227 at node 28 hc 1.4936596 nc 1.52710328 w 42.5690718 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.38536052794714 1.64047859064413 44.88959179276345 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.4936596 nc 1.52710328 w 42.5690718 kette( 29) in angstroem,degree HCNvri2 hc 1.4936596 nc 1.52710328 w 42.5690718 Energy -92.6839221 at iter 1kete( 29) iterNT= 1 grad -0.02874680000000 0.29619010000000 0.04761000000000 gradcont 0.14947870991354 0.55979886856975 -0.04947115836146 PES full gradient norm 0.398941755 rgeq 0.11401576304123 0.02345268158031 0.39471587993943 0.00224783116379 0.01064250410255 0.02090923868000 rgrad -0.00206628033 0.000564631037 -4.84985351E-06 PES reduced grad norm 0.00273035276 in QR 0.277058819 -0.36049031 -0.890665564 0.0569901222 0.931486383 -0.359284351 0.959161372 0.0487837587 0.278620904 tang from rgeq used -1.25164362 -0.504898788 0.391543235 rgeq*tang gives -2.77555756E-17 -1.73472348E-18 tang*G_ij*told -1.00288075 tang is -1.25164362 -0.504898788 0.391543235 tcov is -0.54080326273336 0.05390864907758 0.89472995255503 K mat is 0.114015763 0.0234526816 0.39471588 0.00206628033 0.00224783116 0.0106425041 0.0209092387 -0.000564631037 -0.540803263 0.0539086491 0.894729953 0. detK is 0.00296441224 in linsolve -0.552695953 0.0478673224 0.793966453 -0.000423957027 0. -0.0357512665 -0.551261795 -0.00175502633 -1.11022302E-16 6.9388939E-18 -0.150024049 -0.00115259082 dstep by linsolve would be 0.00579539334 -0.069372551 0.00768270707 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 29 |rgnorm| 0.00273035276 in linsolve -0.552695953 0.0478673224 0.793966453 -0.0239075349 0. -0.0357512665 -0.551261795 0.00299198304 -1.11022302E-16 6.9388939E-18 -0.150024049 0.000257190825 pred-step length 0.0597124012 pred-step by RGF3 would be 0.0358348404 -0.05725498 -0.00171433064 tminNT of Ag 0.00939304687 pred-step length 0.0240000002 pred-step by Branin is 0.0300496237 0.0119926294 -0.00938313329 along NT |Ag| = 0.00939304687 at node 29 hc 1.50956118 nc 1.5334495 w 42.0314579 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.38363227375644 1.63178386121975 45.07612558696518 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.50956118 nc 1.5334495 w 42.0314579 kette( 30) in angstroem,degree HCNvri2 hc 1.50956118 nc 1.5334495 w 42.0314579 Energy -92.6816846 at iter 1kete( 30) iterNT= 1 grad -0.02890830000000 0.29556980000000 0.04714480000000 gradcont 0.15083311585680 0.55860190637918 -0.04834990843510 PES full gradient norm 0.398077995 rgeq 0.11377804748214 0.02208373243917 0.40472045667017 0.00199410875816 0.01149101664836 0.02322838216452 rgrad -0.00228713431 0.000601985011 -0.000364124964 PES reduced grad norm 0.00298325139 in QR 0.270263672 -0.389635413 -0.880421372 0.0524567854 0.919052348 -0.390629066 0.961356247 0.0593887707 0.268825484 tang from rgeq used -1.25953857 -0.558837381 0.384584103 rgeq*tang gives 0. 0. tang*G_ij*told -1.00305781 tang is -1.25953857 -0.558837381 0.384584103 tcov is -0.53725620401616 0.02262488285559 0.87353772105622 K mat is 0.113778047 0.0220837324 0.404720457 0.00228713431 0.00199410876 0.0114910166 0.0232283822 -0.000601985011 -0.537256204 0.0226248829 0.873537721 0. detK is 0.00328507617 in linsolve -0.549175427 0.0175168078 0.770644345 -0.000471662132 0. -0.0287190089 -0.538636825 -0.00180553088 -1.11022302E-16 3.46944695E-18 -0.208288312 -0.00145291514 dstep by linsolve would be 0.00847972721 -0.0679595301 0.0069755001 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 30 |rgnorm| 0.00298325139 in linsolve -0.549175427 0.0175168078 0.770644345 -0.0239507699 0. -0.0287190089 -0.538636825 0.00278091488 -1.11022302E-16 3.46944695E-18 -0.208288312 0.000469589844 pred-step length 0.0596416823 pred-step by RGF3 would be 0.0387086531 -0.0545474328 -0.00225451846 tminNT of Ag 0.0106359427 pred-step length 0.0240000002 pred-step by Branin is -0.0302458001 -0.01327414 0.00921577478 along NT |Ag| = 0.0106359427 at node 30 hc 1.49355579 nc 1.52642513 w 42.5594829 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.38198753267970 1.62308736778317 45.25953956509586 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.49355579 nc 1.52642513 w 42.5594829 kette( 31) in angstroem,degree HCNvri2 hc 1.49355579 nc 1.52642513 w 42.5594829 Energy -92.6843039 at iter 1kete( 31) iterNT= 1 grad -0.02885860000000 0.29606690000000 0.04701740000000 gradcont 0.14933391987197 0.55961009833897 -0.04958356233941 PES full gradient norm 0.398799658 rgeq 0.11422889866009 0.02362045052057 0.39574855747843 0.00225989490731 0.01063769897340 0.02113849988856 rgrad -0.00218758539 0.000546749026 -0.000580486835 PES reduced grad norm 0.00284045421 in QR 0.276864171 -0.365228756 -0.888793669 0.0572504553 0.929577439 -0.364154047 0.959202073 0.0499373661 0.2782762 tang from rgeq used -1.25187379 -0.512914215 0.391954503 rgeq*tang gives 0. 1.73472348E-18 tang*G_ij*told -0.995293571 tang is -1.25187379 -0.512914215 0.391954503 tcov is -0.53935295041149 0.04918055518068 0.89302095110910 K mat is 0.114228899 0.0236204505 0.395748557 0.00218758539 0.00225989491 0.010637699 0.0211384999 -0.000546749026 -0.53935295 0.0491805552 0.893020951 0. detK is 0.00296399937 in linsolve -0.551321098 0.0431753827 0.79155286 -0.000451007362 0. -0.0350099937 -0.551736538 -0.00186598195 0. -6.9388939E-18 -0.153561188 -0.00118286434 dstep by linsolve would be 0.00654473503 -0.0680943218 0.00770288613 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 31 |rgnorm| 0.00284045421 in linsolve -0.551321098 0.0431753827 0.79155286 -0.0239300125 0. -0.0350099937 -0.551736538 0.00289318203 0. -6.9388939E-18 -0.153561188 0.000261671646 pred-step length 0.0590860392 pred-step by RGF3 would be 0.0365897063 -0.0557843805 -0.00170402203 tminNT of Ag 0.00939259068 pred-step length 0.0240000002 pred-step by Branin is -0.030056145 -0.0121911875 0.00939341305 along NT |Ag| = 0.00939259068 at node 31 hc 1.47765077 nc 1.51997383 w 43.0976858 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.38042918851085 1.61439017535556 45.43955076927374 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.47765077 nc 1.51997383 w 43.0976858 kette( 32) in angstroem,degree HCNvri2 hc 1.47765077 nc 1.51997383 w 43.0976858 Energy -92.6866083 at iter 1kete( 32) iterNT= 1 grad -0.02880010000000 0.29648280000000 0.04687950000000 gradcont 0.14773727674608 0.56046541127959 -0.05084070182460 PES full gradient norm 0.399412215 rgeq 0.11486221093047 0.02514492381936 0.38654024647421 0.00246115828897 0.00970739973043 0.01892458073945 rgrad -0.00208651487 0.000490959226 -0.000794359447 PES reduced grad norm 0.00270100554 in QR 0.284292411 -0.338158592 -0.89712128 0.0622355338 0.940267365 -0.334699895 0.956715508 0.0393198184 0.288356356 tang from rgeq used -1.24177052 -0.46328236 0.399134912 rgeq*tang gives 0. 2.60208521E-18 tang*G_ij*told -0.995053442 tang is -1.24177052 -0.46328236 0.399134912 tcov is -0.54049128764103 0.07748623747268 0.91380595213882 K mat is 0.114862211 0.0251449238 0.386540246 0.00208651487 0.00246115829 0.00970739973 0.0189245807 -0.000490959226 -0.540491288 0.0774862375 0.913805952 0. detK is 0.00263852579 in linsolve -0.552566934 0.0705227564 0.813401389 -0.000431537554 4.33680869E-19 -0.0419184761 -0.556969449 -0.00186391647 1.11022302E-16 -1.38777878E-17 -0.11391239 -0.000966527816 dstep by linsolve would be 0.00455755141 -0.0682724562 0.00848483485 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 32 |rgnorm| 0.00270100554 in linsolve -0.552566934 0.0705227564 0.813401389 -0.0239070483 4.33680869E-19 -0.0419184761 -0.556969449 0.00300534425 1.11022302E-16 -1.38777878E-17 -0.11391239 0.000124666076 pred-step length 0.0585988811 pred-step by RGF3 would be 0.0343600442 -0.0571536795 -0.00109440313 tminNT of Ag 0.00818086977 pred-step length 0.0240000002 pred-step by Branin is -0.0298092275 -0.0110152849 0.00956632944 along NT |Ag| = 0.00818086977 at node 32 hc 1.46187641 nc 1.5141448 w 43.6457961 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.37896012907221 1.60569358122866 45.61587706580204 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.46187641 nc 1.5141448 w 43.6457961 kette( 33) in angstroem,degree HCNvri2 hc 1.46187641 nc 1.5141448 w 43.6457961 Energy -92.6885708 at iter 1kete( 33) iterNT= 1 grad -0.02873520000000 0.29683480000000 0.04673400000000 gradcont 0.14605230780617 0.56120011519973 -0.05212291142226 PES full gradient norm 0.399938703 rgeq 0.11569935328645 0.02665078583784 0.37711122488905 0.00259283820612 0.00869418277253 0.01656720354895 rgrad -0.00198478595 0.000434887402 -0.00100558544 PES reduced grad norm 0.00256716438 in QR 0.292643088 -0.306150888 -0.905887221 0.0674089185 0.951609139 -0.299826759 0.953842786 0.0266773508 0.299119137 tang from rgeq used -1.22870847 -0.406672784 0.405712996 rgeq*tang gives 0. -8.67361738E-19 tang*G_ij*told -0.994722433 tang is -1.22870847 -0.406672784 0.405712996 tcov is -0.54103874894886 0.10932178616871 0.93583223876892 K mat is 0.115699353 0.0266507858 0.377111225 0.00198478595 0.00259283821 0.00869418277 0.0165672035 -0.000434887402 -0.541038749 0.109321786 0.935832239 0. detK is 0.00230904644 in linsolve -0.553277499 0.101289681 0.836193454 -0.000413013105 4.33680869E-19 -0.0497745593 -0.558587225 -0.0018272202 1.11022302E-16 -6.9388939E-18 -0.0838459782 -0.000786885523 dstep by linsolve would be 0.00236961743 -0.0686105736 0.00938489287 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 33 |rgnorm| 0.00256716438 in linsolve -0.553277499 0.101289681 0.836193454 -0.0238821224 4.33680869E-19 -0.0497745593 -0.558587225 0.00312599915 1.11022302E-16 -6.9388939E-18 -0.0838459782 2.95321558E-05 pred-step length 0.0582344293 pred-step by RGF3 would be 0.031858621 -0.0588504267 -0.00035221911 tminNT of Ag 0.00700331653 pred-step length 0.0240000002 pred-step by Branin is -0.0294920953 -0.0096667177 0.00972429424 along NT |Ag| = 0.00700331653 at node 33 hc 1.44626987 nc 1.50902939 w 44.2029571 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.37758438202909 1.59699921014495 45.78818876507741 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.44626987 nc 1.50902939 w 44.2029571 kette( 34) in angstroem,degree HCNvri2 hc 1.44626987 nc 1.50902939 w 44.2029571 Energy -92.6901415 at iter 1kete( 34) iterNT= 1 grad -0.02866600000000 0.29714440000000 0.04658230000000 gradcont 0.14429432639908 0.56185570468229 -0.05343319211456 PES full gradient norm 0.400408417 rgeq 0.11674829869402 0.02813203519715 0.36747263516776 0.00265260588250 0.00759205557802 0.01404308247810 rgrad -0.00188254657 0.000378404491 -0.00121624851 PES reduced grad norm 0.00244048626 in QR 0.301989187 -0.264262194 -0.915951977 0.0727682589 0.964397698 -0.254247636 0.950530016 0.0101278061 0.310467576 tang from rgeq used -1.21148848 -0.336281911 0.410641498 rgeq*tang gives 0. -8.67361738E-19 tang*G_ij*told -0.994167516 tang is -1.21148848 -0.336281911 0.410641498 tcov is -0.54173322993371 0.14828096865137 0.95840445154173 K mat is 0.116748299 0.0281320352 0.367472635 0.00188254657 0.00265260588 0.00759205558 0.0140430825 -0.000378404491 -0.54173323 0.148280969 0.958404452 0. detK is 0.00197675192 in linsolve -0.554176952 0.138988498 0.859401463 -0.000394784284 0. -0.0593168933 -0.558198333 -0.00176943645 0. -1.38777878E-17 -0.0601347227 -0.000632780819 dstep by linsolve would be -0.000323073097 -0.0691932399 0.0105227195 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 34 |rgnorm| 0.00244048626 in linsolve -0.554176952 0.138988498 0.859401463 -0.0238558784 0. -0.0593168933 -0.558198333 0.00325309643 0. -1.38777878E-17 -0.0601347227 -4.01293106E-05 pred-step length 0.0580151261 pred-step by RGF3 would be 0.0287526507 -0.061122474 0.000667323449 tminNT of Ag 0.00586443901 pred-step length 0.0240000002 pred-step by Branin is -0.0290751766 -0.00797966427 0.00984150536 along NT |Ag| = 0.00586443901 at node 34 hc 1.43088395 nc 1.50480674 w 44.7668338 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.37630521423979 1.58830890564571 45.95618898040689 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.43088395 nc 1.50480674 w 44.7668338 kette( 35) in angstroem,degree HCNvri2 hc 1.43088395 nc 1.50480674 w 44.7668338 Energy -92.6912236 at iter 1kete( 35) iterNT= 1 grad -0.02859560000000 0.29744420000000 0.04642690000000 gradcont 0.14249035974365 0.56249469655229 -0.05477597775729 PES full gradient norm 0.400865436 rgeq 0.11799180320109 0.02958181719377 0.35762988321604 0.00264217187814 0.00639542272232 0.01131932050872 rgrad -0.00177993699 0.000321315938 -0.00142913068 PES reduced grad norm 0.00232307555 in QR 0.312352875 -0.201077503 -0.928441446 0.0783102335 0.979465379 -0.185782342 0.946732902 -0.0146768179 0.321685254 tang from rgeq used -1.18680945 -0.237482116 0.411204284 rgeq*tang gives -5.55111512E-17 0. tang*G_ij*told -0.992935126 tang is -1.18680945 -0.237482116 0.411204284 tcov is -0.54383325073065 0.20177458450100 0.97881132832083 K mat is 0.117991803 0.0295818172 0.357629883 0.00177993699 0.00264217188 0.00639542272 0.0113193205 -0.000321315938 -0.543833251 0.201774585 0.978811328 0. detK is 0.00164503931 in linsolve -0.556492274 0.190882108 0.880664237 -0.000375870452 -4.33680869E-19 -0.0720623973 -0.555739722 -0.00169777538 -1.11022302E-16 -1.38777878E-17 -0.0410212072 -0.000497694472 dstep by linsolve would be -0.00413709803 -0.0700059997 0.012132614 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 35 |rgnorm| 0.00232307555 in linsolve -0.556492274 0.190882108 0.880664237 -0.0238299214 -4.33680869E-19 -0.0720623973 -0.555739722 0.00337604125 -1.11022302E-16 -1.38777878E-17 -0.0410212072 -9.28601617E-05 pred-step length 0.0579103923 pred-step by RGF3 would be 0.0243463291 -0.0643064288 0.00226371109 tminNT of Ag 0.00477470433 pred-step length 0.0240000002 pred-step by Branin is -0.0284772587 -0.00559762573 0.0098511896 along NT |Ag| = 0.00477470433 at node 35 hc 1.41581444 nc 1.5018446 w 45.3312654 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.37512796496658 1.57962501641201 46.11949156977290 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.41581444 nc 1.5018446 w 45.3312654 kette( 36) in angstroem,degree HCNvri2 hc 1.41581444 nc 1.5018446 w 45.3312654 Energy -92.6916195 at iter 1kete( 36) iterNT= 1 grad -0.02852930000000 0.29778910000000 0.04627060000000 gradcont 0.14069435160537 0.56322258666657 -0.05615798796447 PES full gradient norm 0.401384056 rgeq 0.11935634257232 0.03099196059199 0.34758667763337 0.00257142402874 0.00509940475795 0.00834137473481 rgrad -0.00167726143 0.000263167491 -0.00165034759 PES reduced grad norm 0.00221830246 in QR 0.323623037 -0.08736661 -0.942143941 0.0840316668 0.994447172 -0.0633522039 0.942447245 -0.0586676931 0.329167576 tang from rgeq used -1.1438344 -0.076914394 0.399634473 rgeq*tang gives -2.77555756E-17 0. tang*G_ij*told -0.989144493 tang is -1.1438344 -0.076914394 0.399634473 tcov is -0.54863598608478 0.28556094173828 0.98693946141604 K mat is 0.119356343 0.0309919606 0.347586678 0.00167726143 0.00257142403 0.00509940476 0.00834137473 -0.000263167491 -0.548635986 0.285560942 0.986939461 0. detK is 0.00132359159 in linsolve -0.561474838 0.272419704 0.890444855 -0.000355341078 0. -0.0912088923 -0.548976815 -0.00161652587 0. 1.38777878E-17 -0.0258455941 -0.000378206114 dstep by linsolve would be -0.0102943908 -0.07035292 0.0146332915 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 36 |rgnorm| 0.00221830246 in linsolve -0.561474838 0.272419704 0.890444855 -0.0238065501 0. -0.0912088923 -0.548976815 0.00348046898 0. 1.38777878E-17 -0.0258455941 -0.000130315142 pred-step length 0.0575952752 pred-step by RGF3 would be 0.0171576351 -0.0685069746 0.0050420641 tminNT of Ag 0.00376186021 pred-step length 0.0240000002 pred-step by Branin is -0.0274318135 -0.00170947441 0.00956275925 along NT |Ag| = 0.00376186021 at node 36 hc 1.40129815 nc 1.50093999 w 45.8791712 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.37405767366078 1.57095023182311 46.27772318337468 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.40129815 nc 1.50093999 w 45.8791712 kette( 37) in angstroem,degree HCNvri2 hc 1.40129815 nc 1.50093999 w 45.8791712 Energy -92.6909051 at iter 1kete( 37) iterNT= 1 grad -0.02847700000000 0.29827790000000 0.04611670000000 gradcont 0.13902729583906 0.56422891867027 -0.05758475643060 PES full gradient norm 0.402097404 rgeq 0.12063125002766 0.03235397295974 0.33739344036564 0.00247038097671 0.00369992368742 0.00500617417093 rgrad -0.00157542431 0.000203086334 -0.00189265301 PES reduced grad norm 0.00213264245 in QR 0.335302893 0.155963938 -0.929110984 0.0899301028 0.976399865 0.196356511 0.937808374 -0.149393952 0.313363846 tang from rgeq used -1.0418149 0.220175138 0.35137581 rgeq*tang gives -1.38777878E-17 2.16840434E-19 tang*G_ij*told -0.974054578 tang is -1.0418149 0.220175138 0.35137581 tcov is -0.55122648718289 0.42969350143971 0.94234206270428 K mat is 0.12063125 0.032353973 0.33739344 0.00157542431 0.00247038098 0.00369992369 0.00500617417 -0.000203086334 -0.551226487 0.429693501 0.942342063 0. detK is 0.00104275755 in linsolve -0.564277096 0.412822708 0.84839762 -0.000335905363 -8.67361738E-19 -0.123589587 -0.530910412 -0.00152835848 -1.11022302E-16 -1.38777878E-17 -0.0149523358 -0.000272935434 dstep by linsolve would be -0.0202797483 -0.0660469905 0.0182536988 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 37 |rgnorm| 0.00213264245 in linsolve -0.564277096 0.412822708 0.84839762 -0.0237808332 -8.67361738E-19 -0.123589587 -0.530910412 0.00360189189 -1.11022302E-16 -1.38777878E-17 -0.0149523358 -0.000146842095 pred-step length 0.0553871366 pred-step by RGF3 would be 0.00472380953 -0.0713311939 0.00982067931 tminNT of Ag 0.00291017077 pred-step length 0.0240000002 pred-step by Branin is -0.0249414025 0.00548489683 0.00837735518 along NT |Ag| = 0.00291017077 at node 37 hc 1.38809974 nc 1.50384247 w 46.3591583 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37309985789050 1.56228769291171 46.43049054955765 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.38809974 nc 1.50384247 w 46.3591583 kette( 38) in angstroem,degree HCNvri2 hc 1.38809974 nc 1.50384247 w 46.3591583 Energy -92.6881708 at iter 1kete( 38) iterNT= 1 grad -0.02845630000000 0.29907480000000 0.04597130000000 gradcont 0.13778292434918 0.56582808737366 -0.05902890452493 PES full gradient norm 0.403225124 rgeq 0.12126198625444 0.03364973778329 0.32736635140243 0.00241812820402 0.00221434112454 0.00115008091351 rgrad -0.00147713374 0.000140267377 -0.00217652345 PES reduced grad norm 0.00207875213 in QR 0.345750175 0.612204913 -0.711099122 0.0959443522 0.73079956 0.675815569 0.933408537 -0.301889296 0.193936472 tang from rgeq used -0.762470814 0.724638284 0.207946959 rgeq*tang gives 1.38777878E-17 0. tang*G_ij*told -0.923983338 tang is -0.762470814 0.724638284 0.207946959 tcov is -0.50958999805253 0.63738559151215 0.71931082446760 K mat is 0.121261986 0.0336497378 0.327366351 0.00147713374 0.0024181282 0.00221434112 0.00115008091 -0.000140267377 -0.509589998 0.637385592 0.719310824 0. detK is 0.000899969993 in linsolve -0.523824668 0.612265045 0.623975438 -0.000341299288 4.33680869E-19 -0.180358298 -0.484914449 -0.00143248296 1.11022302E-16 5.55111512E-17 -0.00952589864 -0.000181951618 dstep by linsolve would be -0.02733747 -0.0434121253 0.01910073 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 38 |rgnorm| 0.00207875213 in linsolve -0.523824668 0.612265045 0.623975438 -0.0236891117 4.33680869E-19 -0.180358298 -0.484914449 0.00412426138 1.11022302E-16 5.55111512E-17 -0.00952589864 -0.000134410458 pred-step length 0.0456447385 pred-step by RGF3 would be -0.00903817035 -0.0608034442 0.0141100029 tminNT of Ag 0.00248324789 pred-step length 0.0240000002 pred-step by Branin is -0.0181734617 0.0175898731 0.00490301825 along NT |Ag| = 0.00248324789 at node 38 hc 1.37848276 nc 1.51315063 w 46.6400805 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37226059882870 1.55364105057210 46.57737465780398 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.37848276 nc 1.51315063 w 46.6400805 kette( 39) in angstroem,degree HCNvri2 hc 1.37848276 nc 1.51315063 w 46.6400805 Energy -92.6821563 at iter 1kete( 39) iterNT= 1 grad -0.02849210000000 0.30024760000000 0.04585050000000 gradcont 0.13750135004253 0.56813607113834 -0.06027942745581 PES full gradient norm 0.404845595 rgeq 0.12012839854277 0.03482562053197 0.31892964607253 0.00258883746830 0.00077570398745 -0.00321248027501 rgrad -0.00140183922 8.21180553E-05 -0.00249558603 PES reduced grad norm 0.00208133138 in QR 0.350659858 0.892307433 -0.284297571 0.101657454 0.265511968 0.9587331 0.930969079 -0.36509018 0.00239468721 tang from rgeq used -0.341106104 1.1503078 0.00287319523 rgeq*tang gives -1.23599048E-17 -2.76132741E-19 tang*G_ij*told -0.908985972 tang is -0.341106104 1.1503078 0.00287319523 tcov is -0.38820456006676 0.75341117935914 0.32239346864849 K mat is 0.120128399 0.0348256205 0.318929646 0.00140183922 0.00258883747 0.000775703987 -0.00321248028 -8.21180553E-05 -0.38820456 0.753411179 0.322393469 0. detK is 0.00105325473 in linsolve -0.406374599 0.709424511 0.213720109 -0.000413874566 0. -0.25604432 -0.399856519 -0.00133714735 0. 0. -0.0101225917 -0.000112433966 dstep by linsolve would be -0.0143045104 -0.0121234927 0.0111072312 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 39 |rgnorm| 0.00208133138 in linsolve -0.406374599 0.709424511 0.213720109 -0.0233407739 0. -0.25604432 -0.399856519 0.00575914016 0. 0. -0.0101225917 -0.000111735945 pred-step length 0.0307804632 pred-step by RGF3 would be -0.00611796385 -0.0397308802 0.0110382745 tminNT of Ag 0.00289066498 pred-step length 0.0240000002 pred-step by Branin is -0.00812171063 0.0276621093 1.86541585E-05 along NT |Ag| = 0.00289066498 at node 39 hc 1.37418493 nc 1.52778878 w 46.6411493 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37154653752685 1.54501452854012 46.71793340813558 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.37418493 nc 1.52778878 w 46.6411493 kette( 40) in angstroem,degree HCNvri2 hc 1.37418493 nc 1.52778878 w 46.6411493 Energy -92.6736021 at iter 1kete( 40) iterNT= 1 grad -0.02858050000000 0.30131030000000 0.04572110000000 gradcont 0.13819417221386 0.57019710535571 -0.06100751791706 PES full gradient norm 0.40628472 rgeq 0.11692050120108 0.03587943496117 0.31388840960251 0.00307834917627 -0.00041487756468 -0.00747563866711 rgrad -0.00139102646 4.55208585E-05 -0.00280204408 PES reduced grad norm 0.00216098738 in QR 0.347075518 0.934873472 -0.074499512 0.106507185 0.0396319423 0.993521781 0.931769716 -0.35276182 -0.085815465 tang from rgeq used -0.0967985221 1.29090027 -0.111501538 rgeq*tang gives 0. -2.16840434E-19 tang*G_ij*told -0.974804209 tang is -0.0967985221 1.29090027 -0.111501538 tcov is -0.29970219395845 0.75837771218886 0.07175435966739 K mat is 0.116920501 0.035879435 0.31388841 0.00139102646 0.00307834918 -0.000414877565 -0.00747563867 -4.55208585E-05 -0.299702194 0.758377712 0.0717543597 0. detK is 0.00142560474 in linsolve -0.321716156 0.693448855 -0.0471597035 -0.000505101713 4.33680869E-19 -0.309116396 -0.318278135 -0.00129462668 0. 1.11022302E-16 -0.0143352153 -7.64249196E-05 dstep by linsolve would be -0.00201601924 -0.00130112914 0.00533127113 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 40 |rgnorm| 0.00216098738 in linsolve -0.321716156 0.693448855 -0.0471597035 -0.0228628621 4.33680869E-19 -0.309116396 -0.318278135 0.00743057187 0. 1.11022302E-16 -0.0143352153 -0.000114786485 pred-step length 0.0257256523 pred-step by RGF3 would be 0.000307145306 -0.0322827358 0.00800730807 tminNT of Ag 0.00390385733 pred-step length 0.0240000002 pred-step by Branin is -0.00231764957 0.030985148 -0.00269061615 along NT |Ag| = 0.00390385733 at node 40 hc 1.37295849 nc 1.54418541 w 46.4869884 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37295848613497 1.54418541043986 46.48698838801582 42 1.37096492591823 1.53641299574790 46.85169823223159 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.37295849 nc 1.54418541 w 46.4869884 kette( 41) in angstroem,degree HCNvri2 hc 1.37295849 nc 1.54418541 w 46.4869884 Energy -92.6643127 at iter 1kete( 41) iterNT= 1 grad -0.02866750000000 0.30182540000000 0.04550160000000 gradcont 0.13916930064276 0.57119404783312 -0.06131138261066 PES full gradient norm 0.40696618 rgeq 0.11268776075801 0.03701800095192 0.31132972397689 0.00378163668570 -0.00150716953328 -0.01154803663294 rgrad -0.00142958752 2.39077718E-05 -0.00310798966 PES reduced grad norm 0.0022926894 in QR 0.338239966 0.940911563 0.0167079658 0.111112044 -0.057560317 0.992139569 0.934477308 -0.333724798 -0.124015806 tang from rgeq used 0.0224753236 1.33461237 -0.166824341 rgeq*tang gives 1.38777878E-17 0. tang*G_ij*told -0.994228142 tang is 0.0224753236 1.33461237 -0.166824341 tcov is -0.25309868689187 0.74596987205435 -0.06058979807153 K mat is 0.112687761 0.037018001 0.311329724 0.00142958752 0.00378163669 -0.00150716953 -0.0115480366 -2.39077718E-05 -0.253098687 0.745969872 -0.0605897981 0. detK is 0.00185721213 in linsolve -0.277077205 0.666378236 -0.181807007 -0.000581089324 4.33680869E-19 -0.337318397 -0.259387802 -0.00130494449 0. -5.55111512E-17 -0.0198710441 -6.1213777E-05 dstep by linsolve would be 0.00368277064 0.00149973136 0.00308055162 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 41 |rgnorm| 0.0022926894 in linsolve -0.277077205 0.666378236 -0.181807007 -0.0225041073 4.33680869E-19 -0.337318397 -0.259387802 0.00846106617 0. -5.55111512E-17 -0.0198710441 -0.00014077315 pred-step length 0.0250089289 pred-step by RGF3 would be 0.00314336287 -0.0305309659 0.00708433584 tminNT of Ag 0.00508486847 pred-step length 0.0240000002 pred-step by Branin is 0.000536915271 0.0320296816 -0.00400586905 along NT |Ag| = 0.00508486847 at node 41 hc 1.37324261 nc 1.56113478 w 46.257469 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37295848613497 1.54418541043986 46.48698838801582 42 1.37324260938492 1.56113478349486 46.25746899653810 43 1.37052349846153 1.52784200575275 46.97818150015284 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.37324261 nc 1.56113478 w 46.257469 kette( 42) in angstroem,degree HCNvri2 hc 1.37324261 nc 1.56113478 w 46.257469 Energy -92.6548422 at iter 1kete( 42) iterNT= 1 grad -0.02872390000000 0.30173740000000 0.04517450000000 gradcont 0.14011634769910 0.57103813487790 -0.06133089408858 PES full gradient norm 0.406827092 rgeq 0.10793421153268 0.03835312194695 0.31028376849863 0.00464097863881 -0.00264138760263 -0.01561182444171 rgrad -0.00149259231 9.09017827E-06 -0.00342330255 PES reduced grad norm 0.00245121628 in QR 0.3263299 0.942680749 0.0697266205 0.115957399 -0.113130484 0.986790441 0.938116559 -0.313933908 -0.146228667 tang from rgeq used 0.0955844711 1.3527379 -0.200457009 rgeq*tang gives 0. 1.30104261E-18 tang*G_ij*told -0.998100746 tang is 0.0955844711 1.3527379 -0.200457009 tcov is -0.22375844117889 0.73315803986946 -0.14774820510312 K mat is 0.107934212 0.0383531219 0.310283768 0.00149259231 0.00464097864 -0.0026413876 -0.0156118244 -9.09017827E-06 -0.223758441 0.73315804 -0.147748205 0. detK is 0.00231018167 in linsolve -0.248473686 0.643621251 -0.267544177 -0.000648195748 8.67361738E-19 -0.353200135 -0.214654283 -0.00134332379 5.55111512E-17 -1.11022302E-16 -0.026323575 -5.69025589E-05 dstep by linsolve would be 0.00672986263 0.00248956503 0.00216165772 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 42 |rgnorm| 0.00245121628 in linsolve -0.248473686 0.643621251 -0.267544177 -0.0222609577 8.67361738E-19 -0.353200135 -0.214654283 0.00909087439 5.55111512E-17 -1.11022302E-16 -0.026323575 -0.000183544443 pred-step length 0.0250850042 pred-step by RGF3 would be 0.00443583531 -0.0299761449 0.00697262598 tminNT of Ag 0.00632704622 pred-step length 0.0240000002 pred-step by Branin is 0.00230266959 0.0324689045 -0.00480819191 along NT |Ag| = 0.00632704622 at node 42 hc 1.37446113 nc 1.57831658 w 45.9819799 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37295848613497 1.54418541043986 46.48698838801582 42 1.37324260938492 1.56113478349486 46.25746899653810 43 1.37446112933251 1.57831658325711 45.98197989080293 44 1.37023053960086 1.51930787767541 47.09687355112811 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.37446113 nc 1.57831658 w 45.9819799 kette( 43) in angstroem,degree HCNvri2 hc 1.37446113 nc 1.57831658 w 45.9819799 Energy -92.6453367 at iter 1kete( 43) iterNT= 1 grad -0.02874190000000 0.30107840000000 0.04474430000000 gradcont 0.14094279436598 0.56979629958668 -0.06113125425634 PES full gradient norm 0.405915171 rgeq 0.10282112843257 0.03991145649291 0.31034682114375 0.00563869642896 -0.00386741029274 -0.01975471376248 rgrad -0.00156906543 -2.01596777E-06 -0.00374914967 PES reduced grad norm 0.00262546449 in QR 0.312181391 0.943995115 0.106845692 0.121177565 -0.151114664 0.981060832 0.942262584 -0.293321634 -0.161566215 tang from rgeq used 0.148262858 1.36135468 -0.22419499 rgeq*tang gives 0. 1.73472348E-18 tang*G_ij*told -0.999355061 tang is 0.148262858 1.36135468 -0.22419499 tcov is -0.20231537604777 0.72130260006683 -0.21430980534430 K mat is 0.102821128 0.0399114565 0.310346821 0.00156906543 0.00563869643 -0.00386741029 -0.0197547138 2.01596777E-06 -0.202315376 0.7213026 -0.214309805 0. detK is 0.00277749328 in linsolve -0.227014296 0.624844669 -0.331067204 -0.000710723724 8.67361738E-19 -0.362566492 -0.178577316 -0.00139755833 2.77555756E-17 -1.11022302E-16 -0.0337452107 -6.06045515E-05 dstep by linsolve would be 0.00868654363 0.00297005726 0.00179594527 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 43 |rgnorm| 0.00262546449 in linsolve -0.227014296 0.624844669 -0.331067204 -0.0220995488 8.67361738E-19 -0.362566492 -0.178577316 0.00948753261 2.77555756E-17 -1.11022302E-16 -0.0337452107 -0.000242176725 pred-step length 0.0253248065 pred-step by RGF3 would be 0.005128235 -0.0297024554 0.00717662508 tminNT of Ag 0.00760788136 pred-step length 0.0240000002 pred-step by Branin is 0.0035852559 0.0326817091 -0.00537510511 along NT |Ag| = 0.00760788136 at node 43 hc 1.37635836 nc 1.59561099 w 45.6740091 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37295848613497 1.54418541043986 46.48698838801582 42 1.37324260938492 1.56113478349486 46.25746899653810 43 1.37446112933251 1.57831658325711 45.98197989080293 44 1.37635836454590 1.59561099432698 45.67400905093402 45 1.37009449921469 1.51081765008631 47.20726235876180 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.37635836 nc 1.59561099 w 45.6740091 kette( 44) in angstroem,degree HCNvri2 hc 1.37635836 nc 1.59561099 w 45.6740091 Energy -92.6358571 at iter 1kete( 44) iterNT= 1 grad -0.02872130000000 0.29989440000000 0.04422600000000 gradcont 0.14161289884434 0.56755591545722 -0.06074715156340 PES full gradient norm 0.40429312 rgeq 0.09741822270230 0.04169150204200 0.31131856346312 0.00676693714490 -0.00520208708425 -0.02401574431372 rgrad -0.00165462628 -9.73261549E-06 -0.00407799186 PES reduced grad norm 0.00280823096 in QR 0.296231665 0.945434668 0.135646929 0.126776518 -0.179686241 0.975520666 0.946664944 -0.271783265 -0.173087669 tang from rgeq used 0.189859721 1.36539826 -0.242264066 rgeq*tang gives 0. 0. tang*G_ij*told -0.999967666 tang is 0.189859721 1.36539826 -0.242264066 tcov is -0.18518269854987 0.71038558307344 -0.26912574174391 K mat is 0.0974182227 0.041691502 0.311318563 0.00165462628 0.00676693714 -0.00520208708 -0.0240157443 9.73261549E-06 -0.185182699 0.710385583 -0.269125742 0. detK is 0.00325637172 in linsolve -0.209353131 0.609137341 -0.382143887 -0.000770261287 -8.67361738E-19 -0.367919311 -0.148672095 -0.00146262542 -2.77555756E-17 1.11022302E-16 -0.0422767828 -7.28511921E-05 dstep by linsolve would be 0.0100746433 0.00327907286 0.00172319621 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 44 |rgnorm| 0.00280823096 in linsolve -0.209353131 0.609137341 -0.382143887 -0.0219993912 -8.67361738E-19 -0.367919311 -0.148672095 0.00972949822 -2.77555756E-17 1.11022302E-16 -0.0422767828 -0.000318662681 pred-step length 0.0256085182 pred-step by RGF3 would be 0.00551800993 -0.0294904857 0.00753753384 tminNT of Ag 0.00891670599 pred-step length 0.0240000002 pred-step by Branin is 0.00460486067 0.0327852058 -0.00580607821 along NT |Ag| = 0.00891670599 at node 44 hc 1.37879515 nc 1.61296017 w 45.3413453 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37295848613497 1.54418541043986 46.48698838801582 42 1.37324260938492 1.56113478349486 46.25746899653810 43 1.37446112933251 1.57831658325711 45.98197989080293 44 1.37635836454590 1.59561099432698 45.67400905093402 45 1.37879515121896 1.61296017344721 45.34134527114588 46 1.37012511887330 1.50237949762594 47.30877992223871 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.37879515 nc 1.61296017 w 45.3413453 kette( 45) in angstroem,degree HCNvri2 hc 1.37879515 nc 1.61296017 w 45.3413453 Energy -92.6264382 at iter 1kete( 45) iterNT= 1 grad -0.02866100000000 0.29822480000000 0.04361760000000 gradcont 0.14211593751531 0.56439684367849 -0.06020741314801 PES full gradient norm 0.402017236 rgeq 0.09175842554867 0.04368923927809 0.31308547438314 0.00802373471047 -0.00665488016842 -0.02841475980861 rgrad -0.00174442825 -1.61729368E-05 -0.00441851541 PES reduced grad norm 0.00299806138 in QR 0.278759545 0.947006367 0.159599678 0.132726694 -0.202582624 0.97022879 0.951144963 -0.249277398 -0.182164864 tang from rgeq used 0.224855965 1.3669309 -0.256647487 rgeq*tang gives -1.38777878E-17 8.67361738E-19 tang*G_ij*told -1.00034642 tang is 0.224855965 1.3669309 -0.256647487 tcov is -0.17057155590614 0.70023425556872 -0.31631789308280 K mat is 0.0917584255 0.0436892393 0.313085474 0.00174442825 0.00802373471 -0.00665488017 -0.0284147598 1.61729368E-05 -0.170571556 0.700234256 -0.316317893 0. detK is 0.0037451845 in linsolve -0.193852121 0.595735488 -0.425350379 -0.000826381248 0. -0.370648456 -0.123478874 -0.00153355488 0. 0. -0.0521243276 -9.27089262E-05 dstep by linsolve would be 0.0112544895 0.00354495998 0.00177861146 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 45 |rgnorm| 0.00299806138 in linsolve -0.193852121 0.595735488 -0.425350379 -0.0219441145 0. -0.370648456 -0.123478874 0.00986549204 0. 0. -0.0521243276 -0.000413770794 pred-step length 0.0259234652 pred-step by RGF3 would be 0.00585794629 -0.0292613818 0.00793815121 tminNT of Ag 0.0102459538 pred-step length 0.0240000002 pred-step by Branin is 0.00546815473 0.0328287931 -0.00614819889 along NT |Ag| = 0.0102459538 at node 45 hc 1.38168877 nc 1.63033242 w 44.9890794 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37295848613497 1.54418541043986 46.48698838801582 42 1.37324260938492 1.56113478349486 46.25746899653810 43 1.37446112933251 1.57831658325711 45.98197989080293 44 1.37635836454590 1.59561099432698 45.67400905093402 45 1.37879515121896 1.61296017344721 45.34134527114588 46 1.38168877331665 1.63033241799128 44.98907942020968 47 1.37033553244760 1.49400369595118 47.40069740566406 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.38168877 nc 1.63033242 w 44.9890794 kette( 46) in angstroem,degree HCNvri2 hc 1.38168877 nc 1.63033242 w 44.9890794 Energy -92.617104 at iter 1kete( 46) iterNT= 1 grad -0.02856390000000 0.29610790000000 0.04293700000000 gradcont 0.14243923112300 0.56038839646694 -0.05952769503527 PES full gradient norm 0.399137646 rgeq 0.08586899628141 0.04588770957534 0.31555608839504 0.00940425978305 -0.00822411944072 -0.03295577676499 rgrad -0.00183802099 -2.01594214E-05 -0.00475879947 PES reduced grad norm 0.00319013496 in QR 0.260024321 0.948621528 0.180290182 0.138954932 -0.221530081 0.965202544 0.95555161 -0.225923926 -0.189418849 tang from rgeq used 0.255334645 1.366961 -0.268263052 rgeq*tang gives 2.77555756E-17 0. tang*G_ij*told -1.00062999 tang is 0.255334645 1.366961 -0.268263052 tcov is -0.15765214100496 0.69081067651225 -0.35764447086556 K mat is 0.0858689963 0.0458877096 0.315556088 0.00183802099 0.00940425978 -0.00822411944 -0.0329557768 2.01594214E-05 -0.157652141 0.690810677 -0.357644471 0. detK is 0.00424112384 in linsolve -0.179766855 0.584339045 -0.462654678 -0.000879019673 0. -0.37140354 -0.102405465 -0.00160963004 2.77555756E-17 -5.55111512E-17 -0.0635221654 -0.00012305735 dstep by linsolve would be 0.0122553218 0.00379976618 0.00193723481 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 46 |rgnorm| 0.00319013496 in linsolve -0.179766855 0.584339045 -0.462654678 -0.0219265671 0. -0.37140354 -0.102405465 0.00991571135 2.77555756E-17 -5.55111512E-17 -0.0635221654 -0.000532032952 pred-step length 0.0262607037 pred-step by RGF3 would be 0.00612729032 -0.0290072982 0.00837554811 tminNT of Ag 0.0115848571 pred-step length 0.0240000002 pred-step by Branin is 0.00622437379 0.0328367468 -0.006423039 along NT |Ag| = 0.0115848571 at node 46 hc 1.38498257 nc 1.64770887 w 44.6210664 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37295848613497 1.54418541043986 46.48698838801582 42 1.37324260938492 1.56113478349486 46.25746899653810 43 1.37446112933251 1.57831658325711 45.98197989080293 44 1.37635836454590 1.59561099432698 45.67400905093402 45 1.37879515121896 1.61296017344721 45.34134527114588 46 1.38168877331665 1.63033241799128 44.98907942020968 47 1.38498256919892 1.64770887144120 44.62106639076430 48 1.37072983667437 1.48569803234856 47.48274535891802 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.38498257 nc 1.64770887 w 44.6210664 kette( 47) in angstroem,degree HCNvri2 hc 1.38498257 nc 1.64770887 w 44.6210664 Energy -92.6078721 at iter 1kete( 47) iterNT= 1 grad -0.02842890000000 0.29356850000000 0.04218200000000 gradcont 0.14257909116926 0.55558141651241 -0.05872556029645 PES full gradient norm 0.395690113 rgeq 0.07976449448486 0.04827511438058 0.31866204205863 0.01090633185750 -0.00990866357763 -0.03763470254085 rgrad -0.00193192708 -2.32344458E-05 -0.00510528686 PES reduced grad norm 0.00338375506 in QR 0.240238855 0.950142007 0.198784957 0.145397501 -0.23769342 0.960396483 0.959762918 -0.201821715 -0.195251469 tang from rgeq used 0.282757971 1.36609814 -0.277731826 rgeq*tang gives 1.38777878E-17 0. tang*G_ij*told -1.00085396 tang is 0.282757971 1.36609814 -0.277731826 tcov is -0.14581884360248 0.68203465774473 -0.39428380673632 K mat is 0.0797644945 0.0482751144 0.318662042 0.00193192708 0.0109063319 -0.00990866358 -0.0376347025 2.32344458E-05 -0.145818844 0.682034658 -0.394283807 0. detK is 0.00474149463 in linsolve -0.166566677 0.574610324 -0.495305967 -0.000926671482 0. -0.370705972 -0.0848355831 -0.00168734476 2.77555756E-17 5.55111512E-17 -0.0767887432 -0.000164407102 dstep by linsolve would be 0.0132086462 0.00406173419 0.00214103129 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 47 |rgnorm| 0.00338375506 in linsolve -0.166566677 0.574610324 -0.495305967 -0.0219371902 0. -0.370705972 -0.0848355831 0.0099012761 2.77555756E-17 5.55111512E-17 -0.0767887432 -0.000676247374 pred-step length 0.0266294825 pred-step by RGF3 would be 0.00642245488 -0.0287246215 0.00880659516 tminNT of Ag 0.012922652 pred-step length 0.0240000002 pred-step by Branin is 0.00690927507 0.0328238962 -0.00664553483 along NT |Ag| = 0.012922652 at node 47 hc 1.3886388 nc 1.66507852 w 44.2403053 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37295848613497 1.54418541043986 46.48698838801582 42 1.37324260938492 1.56113478349486 46.25746899653810 43 1.37446112933251 1.57831658325711 45.98197989080293 44 1.37635836454590 1.59561099432698 45.67400905093402 45 1.37879515121896 1.61296017344721 45.34134527114588 46 1.38168877331665 1.63033241799128 44.98907942020968 47 1.38498256919892 1.64770887144120 44.62106639076430 48 1.38863879913478 1.66507852466802 44.24030528943516 49 1.37132203526555 1.47747497042343 47.55417217258674 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.3886388 nc 1.66507852 w 44.2403053 kette( 48) in angstroem,degree HCNvri2 hc 1.3886388 nc 1.66507852 w 44.2403053 Energy -92.5987567 at iter 1kete( 48) iterNT= 1 grad -0.02825790000000 0.29062560000000 0.04136460000000 gradcont 0.14252259609165 0.55000927770833 -0.05781000931383 PES full gradient norm 0.391698986 rgeq 0.07346440926280 0.05082603623146 0.32232399449758 0.01252278344734 -0.01169628906136 -0.04243046342210 rgrad -0.00202642484 -2.43663837E-05 -0.00544887165 PES reduced grad norm 0.00357578729 in QR 0.219641412 0.951464223 0.215577094 0.151957968 -0.251642034 0.955816438 0.963673402 -0.177178215 -0.199853582 tang from rgeq used 0.307804697 1.36473121 -0.285354394 rgeq*tang gives 0. 0. tang*G_ij*told -1.00104551 tang is 0.307804697 1.36473121 -0.285354394 tcov is -0.13481029115573 0.67393850372674 -0.42666358603598 K mat is 0.0734644093 0.0508260362 0.322323994 0.00202642484 0.0125227834 -0.0116962891 -0.0424304634 2.43663837E-05 -0.134810291 0.673938504 -0.426663586 0. detK is 0.005241708 in linsolve -0.154037833 0.566525829 -0.523680675 -0.000968432464 -3.46944695E-18 -0.368729821 -0.0705457986 -0.00176647538 -2.77555756E-17 -1.11022302E-16 -0.092286284 -0.000220668641 dstep by linsolve would be 0.0140947827 0.00433322993 0.0023911315 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 48 |rgnorm| 0.00357578729 in linsolve -0.154037833 0.566525829 -0.523680675 -0.0219726685 -3.46944695E-18 -0.368729821 -0.0705457986 0.00982760175 -2.77555756E-17 -1.11022302E-16 -0.092286284 -0.000852691767 pred-step length 0.0270260974 pred-step by RGF3 would be 0.00670746988 -0.0284203195 0.00923963702 tminNT of Ag 0.0142429939 pred-step length 0.0240000002 pred-step by Branin is 0.00753922504 0.0327997772 -0.0068226078 along NT |Ag| = 0.0142429939 at node 48 hc 1.39262838 nc 1.68243541 w 43.8493987 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37295848613497 1.54418541043986 46.48698838801582 42 1.37324260938492 1.56113478349486 46.25746899653810 43 1.37446112933251 1.57831658325711 45.98197989080293 44 1.37635836454590 1.59561099432698 45.67400905093402 45 1.37879515121896 1.61296017344721 45.34134527114588 46 1.38168877331665 1.63033241799128 44.98907942020968 47 1.38498256919892 1.64770887144120 44.62106639076430 48 1.38863879913478 1.66507852466802 44.24030528943516 49 1.39262838414639 1.68243541465292 43.84939865436563 50 1.37142742229853 1.46905590991152 47.64933848198179 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.39262838 nc 1.68243541 w 43.8493987 kette( 49) in angstroem,degree HCNvri2 hc 1.39262838 nc 1.68243541 w 43.8493987 Energy -92.5897695 at iter 1kete( 49) iterNT= 1 grad -0.02804890000000 0.28728290000000 0.04048520000000 gradcont 0.14225849758797 0.54368062038688 -0.05679002245339 PES full gradient norm 0.387170255 rgeq 0.06698488006367 0.05351006192223 0.32645638910666 0.01424518923703 -0.01356717468214 -0.04730608409200 rgrad -0.0021191195 -2.42294484E-05 -0.00578985837 PES reduced grad norm 0.00376435231 in QR 0.198458191 0.952516151 0.230927105 0.158535928 -0.263708384 0.951485285 0.967202515 -0.152219806 -0.203343121 tang from rgeq used 0.330837324 1.36314378 -0.291319176 rgeq*tang gives 1.38777878E-17 8.67361738E-18 tang*G_ij*told -1.00121207 tang is 0.330837324 1.36314378 -0.291319176 tcov is -0.12450755126418 0.66658318451104 -0.45497528812631 K mat is 0.0669848801 0.0535100619 0.326456389 0.0021191195 0.0142451892 -0.0135671747 -0.0473060841 2.42294484E-05 -0.124507551 0.666583185 -0.454975288 0. detK is 0.00573617072 in linsolve -0.142098663 0.560199093 -0.547799786 -0.0010013755 1.73472348E-18 -0.365455213 -0.0594014747 -0.00184437138 0. -5.55111512E-17 -0.110458189 -0.000294611364 dstep by linsolve would be 0.0149518461 0.00461325265 0.0026671754 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 49 |rgnorm| 0.00376435231 in linsolve -0.142098663 0.560199093 -0.547799786 -0.0220302944 1.73472348E-18 -0.365455213 -0.0594014747 0.00969634577 0. -5.55111512E-17 -0.110458189 -0.00106689749 pred-step length 0.0274528866 pred-step by RGF3 would be 0.00701175025 -0.0281021983 0.00965883569 tminNT of Ag 0.0155260655 pred-step length 0.0240000002 pred-step by Branin is 0.00812388636 0.0327714511 -0.00695867861 along NT |Ag| = 0.0155260655 at node 49 hc 1.39692736 nc 1.69977732 w 43.4506957 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37295848613497 1.54418541043986 46.48698838801582 42 1.37324260938492 1.56113478349486 46.25746899653810 43 1.37446112933251 1.57831658325711 45.98197989080293 44 1.37635836454590 1.59561099432698 45.67400905093402 45 1.37879515121896 1.61296017344721 45.34134527114588 46 1.38168877331665 1.63033241799128 44.98907942020968 47 1.38498256919892 1.64770887144120 44.62106639076430 48 1.38863879913478 1.66507852466802 44.24030528943516 49 1.39262838414639 1.68243541465292 43.84939865436563 50 1.39692735852388 1.69977731509737 43.45069573598512 51 1.37312087000000 1.46142511000000 47.66285340000000 hc 1.39692736 nc 1.69977732 w 43.4506957 kette( 50) in angstroem,degree HCNvri2 hc 1.39692736 nc 1.69977732 w 43.4506957 Energy -92.5809205 at iter 1kete( 50) iterNT= 1 grad -0.02780020000000 0.28353120000000 0.03954890000000 gradcont 0.14176611003756 0.53657700086060 -0.05566927187885 PES full gradient norm 0.382091016 rgeq 0.06034982577811 0.05627552822711 0.33094301161260 0.01605833189440 -0.01548169638136 -0.05219833621145 rgrad -0.00220917875 -2.24096078E-05 -0.00612159853 PES reduced grad norm 0.00394636235 in QR 0.176939925 0.953315603 0.244707219 0.164994473 -0.27384236 0.947516325 0.970293299 -0.127278128 -0.205745453 tang from rgeq used 0.351639704 1.36156326 -0.295652373 rgeq*tang gives -1.38777878E-17 0. tang*G_ij*told -1.00136183 tang is 0.351639704 1.36156326 -0.295652373 tcov is -0.11508595692566 0.66016000010174 -0.47900575161945 K mat is 0.0603498258 0.0562755282 0.330943012 0.00220917875 0.0160583319 -0.0154816964 -0.0521983362 2.24096078E-05 -0.115085957 0.66016 -0.479005752 0. detK is 0.00621679024 in linsolve -0.130937959 0.556198814 -0.567146235 -0.0010209676 0. -0.360361933 -0.0517749965 -0.00191983855 0. -5.55111512E-17 -0.131753372 -0.000390919466 dstep by linsolve would be 0.0157652984 0.00490123716 0.00296705472 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 50 |rgnorm| 0.00394636235 in linsolve -0.130937959 0.556198814 -0.567146235 -0.0221154082 0. -0.360361933 -0.0517749965 0.00948851762 0. -5.55111512E-17 -0.131753372 -0.00132579621 pred-step length 0.0279050657 pred-step by RGF3 would be 0.00732594539 -0.0277762815 0.0100627117 tminNT of Ag 0.0167441963 pred-step length 0.0240000002 pred-step by Branin is 0.00865890669 0.0327447469 -0.00705403954 along NT |Ag| = 0.0167441963 at node 50 hc 1.40150945 nc 1.71710508 w 43.046529 1 1.43223087359372 1.88767321459892 39.63089522456629 2 1.43518558853572 1.87261201672717 39.86380687492061 3 1.43702577137359 1.85698937360272 40.11424773520207 4 1.43755530853018 1.84080260519306 40.38667977891386 5 1.43665978341630 1.82411828236661 40.68428250928517 6 1.43439429623901 1.80707114461359 41.00734747153872 7 1.43100570163055 1.78981655823543 41.35300734685249 8 1.42686734840868 1.77247367290924 41.71594768128403 9 1.42235544542864 1.75510403293281 42.09001866904573 10 1.41776905842077 1.73772872552740 42.46939953658384 11 1.41331202420485 1.72035155827779 42.84909178195100 12 1.40911383990947 1.70297262531185 43.22485258759015 13 1.40525707426690 1.68559382665252 43.59296105226608 14 1.40180198520950 1.66822113514110 43.94987025758422 15 1.39880253216806 1.65086631660348 44.29191149348530 16 1.39632034911738 1.63354971112770 44.61491568912222 17 1.39443876555556 1.61630542507948 44.91368648080739 18 1.39327359536276 1.59918998048112 45.18150374534697 19 1.39299453360246 1.58229962707082 45.40912032148103 20 1.39386007381994 1.56580621129946 45.58304911463432 21 1.39626793722935 1.55003166440479 45.68295519921193 22 1.40081899559968 1.53560430213055 45.67803050874983 23 1.40828110082541 1.52370595640258 45.52737348384882 24 1.41907435851538 1.51598330635755 45.20408618393421 25 1.43243758074157 1.51311337688155 44.74291641112258 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.46234261744774 1.51702109250485 43.66617973231902 28 1.47790063558940 1.52155400266944 43.11499549085493 29 1.49365960447445 1.52710327715152 42.56907179314130 30 1.50956117630789 1.53344950165097 42.03145785292690 31 1.49355579242702 1.52642513116077 42.55948285694620 32 1.47765076967101 1.51997383428185 43.09768578413630 33 1.46187641000147 1.51414479809493 43.64579609060890 34 1.44626986942341 1.50902939274700 44.20295711340184 35 1.43088395266810 1.50480673739211 44.76683383894805 36 1.41581444033557 1.50184460221164 45.33126543056245 37 1.40129815367786 1.50093998755100 45.87917118061727 38 1.38809973537101 1.50384246918157 46.35915827939419 39 1.37848275617314 1.51315062668506 46.64008053435378 40 1.37418493314134 1.52778878064343 46.64114933891428 41 1.37295848613497 1.54418541043986 46.48698838801582 42 1.37324260938492 1.56113478349486 46.25746899653810 43 1.37446112933251 1.57831658325711 45.98197989080293 44 1.37635836454590 1.59561099432698 45.67400905093402 45 1.37879515121896 1.61296017344721 45.34134527114588 46 1.38168877331665 1.63033241799128 44.98907942020968 47 1.38498256919892 1.64770887144120 44.62106639076430 48 1.38863879913478 1.66507852466802 44.24030528943516 49 1.39262838414639 1.68243541465292 43.84939865436563 50 1.39692735852388 1.69977731509737 43.45069573598512 51 1.40150945339198 1.71710508430306 43.04652903889041 hc 1.40150945 nc 1.71710508 w 43.046529 kette( 51) in angstroem,degree HCNvri2 hc 1.40150945 nc 1.71710508 w 43.046529 Energy -92.5722186 at iter 1kete( 51) iterNT= 1 grad -0.02750850000000 0.27934410000000 0.03855810000000 gradcont 0.14101644859168 0.52864740629418 -0.05444848547943 PES full gradient norm 0.376425236 rgeq 0.05359126575732 0.05904174918872 0.33562712347116 0.01793924136283 -0.01737146218957 -0.05701262173884 rgrad -0.00229571711 -1.85532836E-05 -0.00643738309 PES reduced grad norm 0.00411870627 in QR 0.155351022 0.954021252 0.256338663 0.171150951 -0.2815581 0.944156972 0.972920044 -0.102803145 -0.207021983 tang from rgeq used 0.369292066 1.36019153 -0.298244419 rgeq*tang gives 1.38777878E-17 -3.46944695E-18 tang*G_ij*told -1.00149779 tang is 0.369292066 1.36019153 -0.298244419 tcov is -0.10710298640242 0.65503031354128 -0.49820076238268 K mat is 0.0535912658 0.0590417492 0.335627123 0.00229571711 0.0179392414 -0.0173714622 -0.0570126217 1.85532836E-05 -0.107102986 0.655030314 -0.498200762 0. detK is 0.00667279153 in linsolve -0.121098678 0.555771645 -0.580705832 -0.00101869995 0. -0.352094144 -0.0488779476 -0.00199203939 0. 0. -0.156498202 -0.000514481041 dstep by linsolve would be 0.01651878 0.00520132269 0.00328745656 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 51 |rgnorm| 0.00411870627 Agmin, Agminx, AgNT = 3.8447447E-07 6.71000016E-05 3.8447447E-07 new xstart is 1.4015094534 1.7171050843 43.0465290389 iteration 2 Ag minimum 3.8447447E-07 j1 in iteration= ( 2 2) j in vri4 1 hc 1.37597765 nc 1.49002737 w 47.1573945 j in vri4 2 hc 1.37550152 nc 1.48526033 w 47.2416376 j in vri4 3 hc 1.37502539 nc 1.48049329 w 47.3258808 j in vri4 4 hc 1.37454926 nc 1.47572624 w 47.4101239 j in vri4 5 hc 1.37407313 nc 1.4709592 w 47.4943671 j in vri4 6 hc 1.373597 nc 1.46619215 w 47.5786102 cycle j1 in vri3 is = 2 j1 in iteration= ( 3 2) j in vri4 1 hc 1.37546177 nc 1.48794635 w 47.2052388 j in vri4 2 hc 1.37507162 nc 1.48352614 w 47.2815079 j in vri4 3 hc 1.37468147 nc 1.47910593 w 47.357777 j in vri4 4 hc 1.37429132 nc 1.47468573 w 47.4340461 j in vri4 5 hc 1.37390117 nc 1.47026552 w 47.5103152 j in vri4 6 hc 1.37351102 nc 1.46584532 w 47.5865843 tmin with gmat-norm 0.00151671855 tmin with gmat-norm 0.00126201918 tmin with gmat-norm 0.00100845311 tmin with gmat-norm 0.000755731729 tmin with gmat-norm 0.000503667366 tmin with gmat-norm 0.000251950946 cycle j1 in vri3 is = 3 j1 in iteration= ( 4 2) j in vri4 1 hc 1.37498302 nc 1.48586352 w 47.2521476 j in vri4 2 hc 1.37467266 nc 1.48179045 w 47.3205986 j in vri4 3 hc 1.3743623 nc 1.47771738 w 47.3890496 j in vri4 4 hc 1.37405195 nc 1.47364431 w 47.4575005 j in vri4 5 hc 1.37374159 nc 1.46957125 w 47.5259515 j in vri4 6 hc 1.37343123 nc 1.46549818 w 47.5944024 tmin with gmat-norm 0.00139639062 tmin with gmat-norm 0.00116191114 tmin with gmat-norm 0.00092845454 tmin with gmat-norm 0.00069574758 tmin with gmat-norm 0.000463679654 tmin with gmat-norm 0.000231932044 cycle j1 in vri3 is = 4 j1 in iteration= ( 5 2) j in vri4 1 hc 1.37454427 nc 1.48377916 w 47.297839 j in vri4 2 hc 1.37430704 nc 1.48005349 w 47.3586747 j in vri4 3 hc 1.37406981 nc 1.47632781 w 47.4195104 j in vri4 4 hc 1.37383257 nc 1.47260214 w 47.4803462 j in vri4 5 hc 1.37359534 nc 1.46887646 w 47.5411819 j in vri4 6 hc 1.3733581 nc 1.46515079 w 47.6020177 tmin with gmat-norm 0.00127647896 tmin with gmat-norm 0.00106219425 tmin with gmat-norm 0.000848745938 tmin with gmat-norm 0.000636021768 tmin with gmat-norm 0.000423803922 tmin with gmat-norm 0.000211989732 cycle j1 in vri3 is = 5 j1 in iteration= ( 6 2) j in vri4 1 hc 1.37414902 nc 1.48169399 w 47.3420005 j in vri4 2 hc 1.37397766 nc 1.47831584 w 47.395476 j in vri4 3 hc 1.3738063 nc 1.47493769 w 47.4489515 j in vri4 4 hc 1.37363494 nc 1.47155955 w 47.502427 j in vri4 5 hc 1.37346359 nc 1.4681814 w 47.5559024 j in vri4 6 hc 1.37329223 nc 1.46480326 w 47.6093779 tmin with gmat-norm 0.00115685305 tmin with gmat-norm 0.000962693118 tmin with gmat-norm 0.00076925531 tmin with gmat-norm 0.000576427489 tmin with gmat-norm 0.000384074226 tmin with gmat-norm 0.000192129631 cycle j1 in vri3 is = 6 j1 in iteration= ( 7 2) j in vri4 1 hc 1.37380178 nc 1.47960932 w 47.3842724 j in vri4 2 hc 1.3736883 nc 1.47657862 w 47.4307026 j in vri4 3 hc 1.37357481 nc 1.47354792 w 47.4771327 j in vri4 4 hc 1.37346133 nc 1.47051721 w 47.5235629 j in vri4 5 hc 1.37334784 nc 1.46748651 w 47.5699931 j in vri4 6 hc 1.37323436 nc 1.46445581 w 47.6164232 tmin with gmat-norm 0.00103738749 tmin with gmat-norm 0.000863325077 tmin with gmat-norm 0.000689874044 tmin with gmat-norm 0.000516972184 tmin with gmat-norm 0.000344474638 tmin with gmat-norm 0.000172314279 cycle j1 in vri3 is = 7 j1 in iteration= ( 8 2) j in vri4 1 hc 1.37350937 nc 1.47752742 w 47.4241921 j in vri4 2 hc 1.37344462 nc 1.4748437 w 47.463969 j in vri4 3 hc 1.37337987 nc 1.47215998 w 47.5037459 j in vri4 4 hc 1.37331512 nc 1.46947626 w 47.5435227 j in vri4 5 hc 1.37325037 nc 1.46679255 w 47.5832996 j in vri4 6 hc 1.37318562 nc 1.46410883 w 47.6230765 tmin with gmat-norm 0.000917996892 tmin with gmat-norm 0.000764037241 tmin with gmat-norm 0.000610574514 tmin with gmat-norm 0.000457589006 tmin with gmat-norm 0.000304887621 tmin with gmat-norm 0.000152526488 cycle j1 in vri3 is = 8 j1 in iteration= ( 9 2) j in vri4 1 hc 1.3732817 nc 1.47545209 w 47.4611486 j in vri4 2 hc 1.3732549 nc 1.47311426 w 47.494766 j in vri4 3 hc 1.37322809 nc 1.47077643 w 47.5283835 j in vri4 4 hc 1.37320129 nc 1.4684386 w 47.562001 j in vri4 5 hc 1.37317448 nc 1.46610077 w 47.5956185 j in vri4 6 hc 1.37314768 nc 1.46376294 w 47.6292359 tmin with gmat-norm 0.000798631808 tmin with gmat-norm 0.00066478908 tmin with gmat-norm 0.000531332161 tmin with gmat-norm 0.000398181299 tmin with gmat-norm 0.000265371981 tmin with gmat-norm 0.00013276823 cycle j1 in vri3 is = 9 j1 in iteration= ( 10 2) j in vri4 1 hc 1.37313548 nc 1.47339027 w 47.4942073 j in vri4 2 hc 1.37313304 nc 1.47139608 w 47.522315 j in vri4 3 hc 1.37313061 nc 1.46940188 w 47.5504226 j in vri4 4 hc 1.37312817 nc 1.46740769 w 47.5785303 j in vri4 5 hc 1.37312574 nc 1.4654135 w 47.606638 j in vri4 6 hc 1.3731233 nc 1.4634193 w 47.6347457 tmin with gmat-norm 0.000679411086 tmin with gmat-norm 0.000565645714 tmin with gmat-norm 0.000452188853 tmin with gmat-norm 0.000338931979 tmin with gmat-norm 0.000225908543 tmin with gmat-norm 0.000113062455 cycle j1 in vri3 is = 10 j1 in iteration= ( 11 2) j in vri4 1 hc 1.37310138 nc 1.47135635 w 47.5217496 j in vri4 2 hc 1.37310463 nc 1.46970114 w 47.5452669 j in vri4 3 hc 1.37310788 nc 1.46804593 w 47.5687842 j in vri4 4 hc 1.37311113 nc 1.46639073 w 47.5923015 j in vri4 5 hc 1.37311437 nc 1.46473552 w 47.6158188 j in vri4 6 hc 1.37311762 nc 1.46308032 w 47.6393361 tmin with gmat-norm 0.000560848702 tmin with gmat-norm 0.000467063766 tmin with gmat-norm 0.000373437541 tmin with gmat-norm 0.000280004183 tmin with gmat-norm 0.000186682321 tmin with gmat-norm 9.34773452E-05 cycle j1 in vri3 is = 11 j1 in iteration= ( 12 2) j in vri4 1 hc 1.37324856 nc 1.46938875 w 47.5402489 j in vri4 2 hc 1.37322728 nc 1.46806148 w 47.560683 j in vri4 3 hc 1.373206 nc 1.4667342 w 47.5811171 j in vri4 4 hc 1.37318471 nc 1.46540693 w 47.6015512 j in vri4 5 hc 1.37316343 nc 1.46407966 w 47.6219852 j in vri4 6 hc 1.37314215 nc 1.46275238 w 47.6424193 tmin with gmat-norm 0.00044507007 tmin with gmat-norm 0.000370759771 tmin with gmat-norm 0.00029658236 tmin with gmat-norm 0.000222450614 tmin with gmat-norm 0.000148381792 tmin with gmat-norm 7.43604336E-05 cycle j1 in vri3 is = 12 j1 in iteration= ( 13 2) j in vri4 1 hc 1.3737643 nc 1.46763217 w 47.5401207 j in vri4 2 hc 1.37365706 nc 1.46659766 w 47.5605761 j in vri4 3 hc 1.37354982 nc 1.46556315 w 47.5810316 j in vri4 4 hc 1.37344258 nc 1.46452864 w 47.601487 j in vri4 5 hc 1.37333535 nc 1.46349413 w 47.6219425 j in vri4 6 hc 1.37322811 nc 1.46245962 w 47.6423979 tmin with gmat-norm 0.00034340517 tmin with gmat-norm 0.000286291646 tmin with gmat-norm 0.000229116664 tmin with gmat-norm 0.000171961625 tmin with gmat-norm 0.000114783808 tmin with gmat-norm 5.75832835E-05 cycle j1 in vri3 is = 13 j1 in iteration= ( 14 2) j in vri4 1 hc 1.37491833 nc 1.46651519 w 47.50641 j in vri4 2 hc 1.37461876 nc 1.46566685 w 47.5324839 j in vri4 3 hc 1.37431918 nc 1.4648185 w 47.5585578 j in vri4 4 hc 1.3740196 nc 1.46397015 w 47.5846317 j in vri4 5 hc 1.37372002 nc 1.4631218 w 47.6107056 j in vri4 6 hc 1.37342045 nc 1.46227346 w 47.6367795 tmin with gmat-norm 0.000299683425 tmin with gmat-norm 0.000249839899 tmin with gmat-norm 0.000199980004 tmin with gmat-norm 0.000150099204 tmin with gmat-norm 0.000100180171 tmin with gmat-norm 5.02624526E-05 cycle j1 in vri3 is = 14 j1 in iteration= ( 15 2) j in vri4 1 hc 1.37650214 nc 1.4661669 w 47.4488115 j in vri4 2 hc 1.3759386 nc 1.4653766 w 47.4844852 j in vri4 3 hc 1.37537505 nc 1.4645863 w 47.5201588 j in vri4 4 hc 1.37481151 nc 1.463796 w 47.5558325 j in vri4 5 hc 1.37424796 nc 1.46300571 w 47.5915061 j in vri4 6 hc 1.37368442 nc 1.46221541 w 47.6271798 tmin with gmat-norm 0.000336040894 tmin with gmat-norm 0.000279844369 tmin with gmat-norm 0.000223753336 tmin with gmat-norm 0.000167742046 tmin with gmat-norm 0.000111834625 tmin with gmat-norm 5.60009181E-05 cycle j1 in vri3 is = 15 j1 in iteration= ( 16 2) j in vri4 1 hc 1.3782441 nc 1.46627545 w 47.3830628 j in vri4 2 hc 1.37739023 nc 1.46546706 w 47.4296946 j in vri4 3 hc 1.37653636 nc 1.46465867 w 47.4763264 j in vri4 4 hc 1.37568248 nc 1.46385028 w 47.5229581 j in vri4 5 hc 1.37482861 nc 1.46304189 w 47.5695899 j in vri4 6 hc 1.37397474 nc 1.4622335 w 47.6162216 tmin with gmat-norm 0.000415150689 tmin with gmat-norm 0.000345370466 tmin with gmat-norm 0.000275818961 tmin with gmat-norm 0.000206559005 tmin with gmat-norm 0.000137531621 tmin with gmat-norm 6.87426259E-05 cycle j1 in vri3 is = 16 j1 in iteration= ( 17 2) j in vri4 1 hc 1.38005244 nc 1.46663091 w 47.3153311 j in vri4 2 hc 1.37889718 nc 1.46576327 w 47.3732514 j in vri4 3 hc 1.37774192 nc 1.46489564 w 47.4311718 j in vri4 4 hc 1.37658665 nc 1.46402801 w 47.4890922 j in vri4 5 hc 1.37543139 nc 1.46316038 w 47.5470126 j in vri4 6 hc 1.37427613 nc 1.46229274 w 47.604933 tmin with gmat-norm 0.000510300977 tmin with gmat-norm 0.000424185884 tmin with gmat-norm 0.000338539795 tmin with gmat-norm 0.000253293735 tmin with gmat-norm 0.000168488951 tmin with gmat-norm 8.411895E-05 cycle j1 in vri3 is = 17 j1 in iteration= ( 18 2) j in vri4 1 hc 1.38189875 nc 1.46713762 w 47.2476658 j in vri4 2 hc 1.38043577 nc 1.46618554 w 47.3168638 j in vri4 3 hc 1.37897279 nc 1.46523345 w 47.3860617 j in vri4 4 hc 1.37750981 nc 1.46428137 w 47.4552596 j in vri4 5 hc 1.37604683 nc 1.46332928 w 47.5244575 j in vri4 6 hc 1.37458385 nc 1.4623772 w 47.5936555 tmin with gmat-norm 0.000611701887 tmin with gmat-norm 0.000508207078 tmin with gmat-norm 0.000405326866 tmin with gmat-norm 0.000303096065 tmin with gmat-norm 0.000201489657 tmin with gmat-norm 0.00010049379 cycle j1 in vri3 is = 18 j1 in iteration= ( 19 2) j in vri4 1 hc 1.38377153 nc 1.46775147 w 47.1808065 j in vri4 2 hc 1.38199642 nc 1.46669708 w 47.2611477 j in vri4 3 hc 1.38022131 nc 1.46564269 w 47.3414888 j in vri4 4 hc 1.3784462 nc 1.46458829 w 47.42183 j in vri4 5 hc 1.37667109 nc 1.4635339 w 47.5021711 j in vri4 6 hc 1.37489598 nc 1.4624795 w 47.5825123 tmin with gmat-norm 0.000716098327 tmin with gmat-norm 0.000594622864 tmin with gmat-norm 0.000474021364 tmin with gmat-norm 0.000354297648 tmin with gmat-norm 0.000235406193 tmin with gmat-norm 0.000117355976 cycle j1 in vri3 is = 19 j1 in iteration= ( 20 2) j in vri4 1 hc 1.38566446 nc 1.46845096 w 47.1150333 j in vri4 2 hc 1.38357386 nc 1.46727998 w 47.2063366 j in vri4 3 hc 1.38148326 nc 1.46610901 w 47.29764 j in vri4 4 hc 1.37939266 nc 1.46493803 w 47.3889433 j in vri4 5 hc 1.37730207 nc 1.46376706 w 47.4802467 j in vri4 6 hc 1.37521147 nc 1.46259608 w 47.57155 tmin with gmat-norm 0.000822315386 tmin with gmat-norm 0.000682535416 tmin with gmat-norm 0.00054388187 tmin with gmat-norm 0.000406304849 tmin with gmat-norm 0.000269832376 tmin with gmat-norm 0.000134460926 cycle j1 in vri3 is = 20 j1 in iteration= ( 21 2) j in vri4 1 hc 1.38757306 nc 1.46922511 w 47.0504489 j in vri4 2 hc 1.38516436 nc 1.46792511 w 47.1525163 j in vri4 3 hc 1.38275566 nc 1.46662511 w 47.2545838 j in vri4 4 hc 1.38034697 nc 1.46532511 w 47.3566512 j in vri4 5 hc 1.37793827 nc 1.46402511 w 47.4587186 j in vri4 6 hc 1.37552957 nc 1.46272511 w 47.560786 tmin with gmat-norm 0.000929958827 tmin with gmat-norm 0.000771602324 tmin with gmat-norm 0.000614631431 tmin with gmat-norm 0.000459008518 tmin with gmat-norm 0.000304739312 tmin with gmat-norm 0.000151790584 cycle j1 in vri3 is = 21 j1 in iteration= ( 22 2) j in vri4 1 hc 1.38949371 nc 1.47006804 w 46.9870859 j in vri4 2 hc 1.3867649 nc 1.46862755 w 47.0997138 j in vri4 3 hc 1.38403609 nc 1.46718706 w 47.2123418 j in vri4 4 hc 1.38130729 nc 1.46574657 w 47.3249697 j in vri4 5 hc 1.37857848 nc 1.46430609 w 47.4375976 j in vri4 6 hc 1.37584968 nc 1.4628656 w 47.5502255 tmin with gmat-norm 0.00103893363 tmin with gmat-norm 0.000861733134 tmin with gmat-norm 0.000686222521 tmin with gmat-norm 0.000512321716 tmin with gmat-norm 0.000340037869 tmin with gmat-norm 0.000169329984 cycle j1 in vri3 is = 22 j1 in iteration= ( 23 2) j in vri4 1 hc 1.38758552 nc 1.46930649 w 47.0515996 j in vri4 2 hc 1.38517474 nc 1.46799293 w 47.1534752 j in vri4 3 hc 1.38276397 nc 1.46667936 w 47.2553509 j in vri4 4 hc 1.38035319 nc 1.4653658 w 47.3572265 j in vri4 5 hc 1.37794242 nc 1.46405224 w 47.4591021 j in vri4 6 hc 1.37553164 nc 1.46273867 w 47.5609778 tmin with gmat-norm 0.000931050444 tmin with gmat-norm 0.000772565923 tmin with gmat-norm 0.00061542852 tmin with gmat-norm 0.000459638504 tmin with gmat-norm 0.000305176055 tmin with gmat-norm 0.000152032483 cycle j1 in vri3 is = 23 j1 in iteration= ( 24 2) j in vri4 1 hc 1.38569444 nc 1.46864058 w 47.1171105 j in vri4 2 hc 1.38359885 nc 1.467438 w 47.2080676 j in vri4 3 hc 1.38150325 nc 1.46623542 w 47.2990248 j in vri4 4 hc 1.37940766 nc 1.46503284 w 47.3899819 j in vri4 5 hc 1.37731206 nc 1.46383027 w 47.4809391 j in vri4 6 hc 1.37521647 nc 1.46262769 w 47.5718962 tmin with gmat-norm 0.000825362847 tmin with gmat-norm 0.000685126785 tmin with gmat-norm 0.000546014486 tmin with gmat-norm 0.000407961187 tmin with gmat-norm 0.000270990121 tmin with gmat-norm 0.000135049196 cycle j1 in vri3 is = 24 j1 in iteration= ( 25 2) j in vri4 1 hc 1.38382748 nc 1.46809663 w 47.1832526 j in vri4 2 hc 1.38204304 nc 1.46698471 w 47.263186 j in vri4 3 hc 1.38025861 nc 1.46587279 w 47.3431195 j in vri4 4 hc 1.37847417 nc 1.46476087 w 47.423053 j in vri4 5 hc 1.37668974 nc 1.46364895 w 47.5029865 j in vri4 6 hc 1.3749053 nc 1.46253703 w 47.5829199 tmin with gmat-norm 0.000722928396 tmin with gmat-norm 0.0006004131 tmin with gmat-norm 0.000478736283 tmin with gmat-norm 0.000357883109 tmin with gmat-norm 0.000237818746 tmin with gmat-norm 0.000118607243 cycle j1 in vri3 is = 25 j1 in iteration= ( 26 2) j in vri4 1 hc 1.38199805 nc 1.46772566 w 47.2491288 j in vri4 2 hc 1.38051852 nc 1.46667557 w 47.3180829 j in vri4 3 hc 1.37903899 nc 1.46562548 w 47.387037 j in vri4 4 hc 1.37755946 nc 1.46457538 w 47.4559911 j in vri4 5 hc 1.37607993 nc 1.46352529 w 47.5249452 j in vri4 6 hc 1.3746004 nc 1.4624752 w 47.5938993 tmin with gmat-norm 0.000626632657 tmin with gmat-norm 0.000520775793 tmin with gmat-norm 0.000415493538 tmin with gmat-norm 0.00031080432 tmin with gmat-norm 0.000206675247 tmin with gmat-norm 0.000103144265 cycle j1 in vri3 is = 26 j1 in iteration= ( 27 2) j in vri4 1 hc 1.38023888 nc 1.4676277 w 47.312461 j in vri4 2 hc 1.37905254 nc 1.46659394 w 47.3708597 j in vri4 3 hc 1.37786621 nc 1.46556017 w 47.4292584 j in vri4 4 hc 1.37667987 nc 1.46452641 w 47.4876572 j in vri4 5 hc 1.37549354 nc 1.46349264 w 47.5460559 j in vri4 6 hc 1.3743072 nc 1.46245888 w 47.6044547 tmin with gmat-norm 0.000543829791 tmin with gmat-norm 0.000452323152 tmin with gmat-norm 0.000361194706 tmin with gmat-norm 0.000270412571 tmin with gmat-norm 0.000179993641 tmin with gmat-norm 8.99207899E-05 cycle j1 in vri3 is = 27 j1 in iteration= ( 28 2) j in vri4 1 hc 1.37863529 nc 1.46797209 w 47.3678013 j in vri4 2 hc 1.37771622 nc 1.46688093 w 47.4169767 j in vri4 3 hc 1.37679715 nc 1.46578977 w 47.466152 j in vri4 4 hc 1.37587808 nc 1.4646986 w 47.5153274 j in vri4 5 hc 1.37495901 nc 1.46360744 w 47.5645027 j in vri4 6 hc 1.37403994 nc 1.46251627 w 47.6136781 tmin with gmat-norm 0.00049123462 tmin with gmat-norm 0.000409039707 tmin with gmat-norm 0.000326979803 tmin with gmat-norm 0.000245081721 tmin with gmat-norm 0.000163318046 tmin with gmat-norm 8.17118109E-05 cycle j1 in vri3 is = 28 j1 in iteration= ( 29 2) j in vri4 1 hc 1.3773401 nc 1.46889881 w 47.4065958 j in vri4 2 hc 1.37663689 nc 1.46765319 w 47.4493054 j in vri4 3 hc 1.37593369 nc 1.46640758 w 47.492015 j in vri4 4 hc 1.37523048 nc 1.46516196 w 47.5347246 j in vri4 5 hc 1.37452728 nc 1.46391634 w 47.5774342 j in vri4 6 hc 1.37382407 nc 1.46267073 w 47.6201438 tmin with gmat-norm 0.000491259393 tmin with gmat-norm 0.000409467802 tmin with gmat-norm 0.000327676926 tmin with gmat-norm 0.000245858326 tmin with gmat-norm 0.000164019239 tmin with gmat-norm 8.21756851E-05 cycle j1 in vri3 is = 29 j1 in iteration= ( 30 2) j in vri4 1 hc 1.37644465 nc 1.47032661 w 47.4246747 j in vri4 2 hc 1.37589068 nc 1.46884303 w 47.4643711 j in vri4 3 hc 1.37533672 nc 1.46735945 w 47.5040676 j in vri4 4 hc 1.37478276 nc 1.46587586 w 47.543764 j in vri4 5 hc 1.3742288 nc 1.46439228 w 47.5834605 j in vri4 6 hc 1.37367483 nc 1.46290869 w 47.6231569 tmin with gmat-norm 0.000545428066 tmin with gmat-norm 0.000454790363 tmin with gmat-norm 0.000364120691 tmin with gmat-norm 0.00027335751 tmin with gmat-norm 0.000182450801 tmin with gmat-norm 9.14634941E-05 cycle j1 in vri3 is = 30 j1 in iteration= ( 31 2) j in vri4 1 hc 1.37589852 nc 1.4720579 w 47.4252656 j in vri4 2 hc 1.37543558 nc 1.47028577 w 47.4648636 j in vri4 3 hc 1.37497264 nc 1.46851363 w 47.5044615 j in vri4 4 hc 1.37450969 nc 1.4667415 w 47.5440595 j in vri4 5 hc 1.37404675 nc 1.46496937 w 47.5836575 j in vri4 6 hc 1.37358381 nc 1.46319724 w 47.6232554 tmin with gmat-norm 0.000633705345 tmin with gmat-norm 0.000528439528 tmin with gmat-norm 0.000423048167 tmin with gmat-norm 0.000317593281 tmin with gmat-norm 0.00021197854 tmin with gmat-norm 0.000106247159 cycle j1 in vri3 is = 31 j1 in iteration= ( 32 2) j in vri4 1 hc 1.37560957 nc 1.47395084 w 47.4132769 j in vri4 2 hc 1.37519479 nc 1.47186322 w 47.454873 j in vri4 3 hc 1.37478001 nc 1.4697756 w 47.4964691 j in vri4 4 hc 1.37436522 nc 1.46768798 w 47.5380651 j in vri4 5 hc 1.37395044 nc 1.46560035 w 47.5796612 j in vri4 6 hc 1.37353565 nc 1.46351273 w 47.6212573 tmin with gmat-norm 0.000738860287 tmin with gmat-norm 0.000615991914 tmin with gmat-norm 0.000493097078 tmin with gmat-norm 0.000370054004 tmin with gmat-norm 0.000246959492 tmin with gmat-norm 0.000123721725 cycle j1 in vri3 is = 32 j1 in iteration= ( 33 2) j in vri4 1 hc 1.37550571 nc 1.47593005 w 47.3924054 j in vri4 2 hc 1.37510824 nc 1.47351256 w 47.4374801 j in vri4 3 hc 1.37471076 nc 1.47109507 w 47.4825548 j in vri4 4 hc 1.37431329 nc 1.46867758 w 47.5276294 j in vri4 5 hc 1.37391582 nc 1.46626009 w 47.5727041 j in vri4 6 hc 1.37351834 nc 1.4638426 w 47.6177787 tmin with gmat-norm 0.000851923109 tmin with gmat-norm 0.000710079583 tmin with gmat-norm 0.000568246692 tmin with gmat-norm 0.00042636325 tmin with gmat-norm 0.000284480855 tmin with gmat-norm 0.000142485477 cycle j1 in vri3 is = 33 j1 in iteration= ( 34 2) j in vri4 1 hc 1.3755392 nc 1.47795689 w 47.3650914 j in vri4 2 hc 1.37513614 nc 1.4752016 w 47.4147184 j in vri4 3 hc 1.37473309 nc 1.4724463 w 47.4643454 j in vri4 4 hc 1.37433003 nc 1.469691 w 47.5139724 j in vri4 5 hc 1.37392698 nc 1.4669357 w 47.5635994 j in vri4 6 hc 1.37352392 nc 1.46418041 w 47.6132264 tmin with gmat-norm 0.000968788017 tmin with gmat-norm 0.000807295064 tmin with gmat-norm 0.000645898726 tmin with gmat-norm 0.000484590761 tmin with gmat-norm 0.000323244688 tmin with gmat-norm 0.000161871354 cycle j1 in vri3 is = 34 j1 in iteration= ( 35 2) j in vri4 1 hc 1.37567902 nc 1.48001075 w 47.3329534 j in vri4 2 hc 1.37525266 nc 1.47691314 w 47.3879367 j in vri4 3 hc 1.3748263 nc 1.47381554 w 47.44292 j in vri4 4 hc 1.37439994 nc 1.47071793 w 47.4979034 j in vri4 5 hc 1.37397359 nc 1.46762032 w 47.5528867 j in vri4 6 hc 1.37354723 nc 1.46452272 w 47.6078701 tmin with gmat-norm 0.00108758836 tmin with gmat-norm 0.000906123149 tmin with gmat-norm 0.000724854648 tmin with gmat-norm 0.000543732425 tmin with gmat-norm 0.000362661506 tmin with gmat-norm 0.000181582845 cycle j1 in vri3 is = 35 j1 in iteration= ( 36 2) j in vri4 1 hc 1.37590481 nc 1.48208006 w 47.2971009 j in vri4 2 hc 1.37544082 nc 1.47863757 w 47.3580596 j in vri4 3 hc 1.37497683 nc 1.47519508 w 47.4190184 j in vri4 4 hc 1.37451284 nc 1.47175259 w 47.4799771 j in vri4 5 hc 1.37404885 nc 1.46831009 w 47.5409359 j in vri4 6 hc 1.37358486 nc 1.4648676 w 47.6018946 tmin with gmat-norm 0.00120750768 tmin with gmat-norm 0.00100587478 tmin with gmat-norm 0.000804541161 tmin with gmat-norm 0.000603438599 tmin with gmat-norm 0.000402431111 tmin with gmat-norm 0.000201451313 cycle j1 in vri3 is = 36 j1 in iteration= ( 37 2) j in vri4 1 hc 1.37620267 nc 1.48415805 w 47.2583404 j in vri4 2 hc 1.37568904 nc 1.48036923 w 47.3257592 j in vri4 3 hc 1.3751754 nc 1.47658041 w 47.393178 j in vri4 4 hc 1.37466177 nc 1.47279158 w 47.4605969 j in vri4 5 hc 1.37414814 nc 1.46900276 w 47.5280157 j in vri4 6 hc 1.3736345 nc 1.46521393 w 47.5954346 tmin with gmat-norm 0.00132819316 tmin with gmat-norm 0.00110624318 tmin with gmat-norm 0.000884737344 tmin with gmat-norm 0.000663529963 tmin with gmat-norm 0.000442500936 tmin with gmat-norm 0.000221503156 cycle j1 in vri3 is = 37 j1 in iteration= ( 38 2) j in vri4 1 hc 1.3765626 nc 1.48624063 w 47.2172954 j in vri4 2 hc 1.37598898 nc 1.48210471 w 47.2915551 j in vri4 3 hc 1.37541536 nc 1.47796879 w 47.3658147 j in vri4 4 hc 1.37484174 nc 1.47383287 w 47.4400744 j in vri4 5 hc 1.37426811 nc 1.46969695 w 47.5143341 j in vri4 6 hc 1.37369449 nc 1.46556103 w 47.5885937 tmin with gmat-norm 0.00144950674 tmin with gmat-norm 0.00120717334 tmin with gmat-norm 0.000965376963 tmin with gmat-norm 0.000723978097 tmin with gmat-norm 0.000482814235 tmin with gmat-norm 0.000241663663 cycle j1 in vri3 is = 38 j1 in iteration= ( 39 2) j in vri4 1 hc 1.37697721 nc 1.48832536 w 47.1744663 j in vri4 2 hc 1.37633449 nc 1.48384198 w 47.2558642 j in vri4 3 hc 1.37569177 nc 1.47935861 w 47.337262 j in vri4 4 hc 1.37504904 nc 1.47487523 w 47.4186599 j in vri4 5 hc 1.37440632 nc 1.47039186 w 47.5000577 j in vri4 6 hc 1.37376359 nc 1.46590848 w 47.5814556 tmin with gmat-norm 0.0015714431 tmin with gmat-norm 0.00130862474 tmin with gmat-norm 0.00104644977 tmin with gmat-norm 0.000784761702 tmin with gmat-norm 0.000523341517 tmin with gmat-norm 0.000261944825 cycle j1 in vri3 is = 39 j1 in iteration= ( 40 2) j in vri4 1 hc 1.37744003 nc 1.49041081 w 47.1302933 j in vri4 2 hc 1.37672017 nc 1.48557986 w 47.2190533 j in vri4 3 hc 1.37600031 nc 1.48074891 w 47.3078133 j in vri4 4 hc 1.37528045 nc 1.47591796 w 47.3965734 j in vri4 5 hc 1.37456059 nc 1.47108701 w 47.4853334 j in vri4 6 hc 1.37384073 nc 1.46625606 w 47.5740934 tmin with gmat-norm 0.00169408345 tmin with gmat-norm 0.00141064541 tmin with gmat-norm 0.0011279988 tmin with gmat-norm 0.000845917146 tmin with gmat-norm 0.000564130171 tmin with gmat-norm 0.000282379098 cycle j1 in vri3 is = 40 j1 in iteration= ( 41 2) j in vri4 1 hc 1.37794381 nc 1.49249628 w 47.085202 j in vri4 2 hc 1.37713999 nc 1.48731775 w 47.1814772 j in vri4 3 hc 1.37633616 nc 1.48213923 w 47.2777525 j in vri4 4 hc 1.37553234 nc 1.4769607 w 47.3740277 j in vri4 5 hc 1.37472852 nc 1.47178217 w 47.4703029 j in vri4 6 hc 1.37392469 nc 1.46660364 w 47.5665782 tmin with gmat-norm 0.00181751218 tmin with gmat-norm 0.00151334308 tmin with gmat-norm 0.00121007829 tmin with gmat-norm 0.000907480744 tmin with gmat-norm 0.000605210747 tmin with gmat-norm 0.000302944343 cycle j1 in vri3 is = 41 j1 in iteration= ( 42 2) j in vri4 1 hc 1.37847865 nc 1.49458154 w 47.0396389 j in vri4 2 hc 1.37758569 nc 1.48905547 w 47.143508 j in vri4 3 hc 1.37669273 nc 1.4835294 w 47.2473771 j in vri4 4 hc 1.37579976 nc 1.47800333 w 47.3512462 j in vri4 5 hc 1.3749068 nc 1.47247725 w 47.4551152 j in vri4 6 hc 1.37401383 nc 1.46695118 w 47.5589843 tmin with gmat-norm 0.00194172034 tmin with gmat-norm 0.00161667535 tmin with gmat-norm 0.0012927073 tmin with gmat-norm 0.000969454608 tmin with gmat-norm 0.000646541656 tmin with gmat-norm 0.000323661509 cycle j1 in vri3 is = 42 j1 in iteration= ( 43 2) j in vri4 1 hc 1.37902902 nc 1.49666658 w 46.9941132 j in vri4 2 hc 1.37804433 nc 1.490793 w 47.1055699 j in vri4 3 hc 1.37705964 nc 1.48491942 w 47.2170266 j in vri4 4 hc 1.37607494 nc 1.47904585 w 47.3284833 j in vri4 5 hc 1.37509025 nc 1.47317227 w 47.43994 j in vri4 6 hc 1.37410556 nc 1.46729869 w 47.5513967 tmin with gmat-norm 0.00206658177 tmin with gmat-norm 0.00172056298 tmin with gmat-norm 0.00137574499 tmin with gmat-norm 0.00103172196 tmin with gmat-norm 0.000688112082 tmin with gmat-norm 0.000344499363 cycle j1 in vri3 is = 43 j1 in iteration= ( 44 2) j in vri4 1 hc 1.37957045 nc 1.49875094 w 46.9492247 j in vri4 2 hc 1.37849552 nc 1.49252997 w 47.0681628 j in vri4 3 hc 1.37742059 nc 1.486309 w 47.1871009 j in vri4 4 hc 1.37634566 nc 1.48008802 w 47.3060391 j in vri4 5 hc 1.37527073 nc 1.47386705 w 47.4249772 j in vri4 6 hc 1.3741958 nc 1.46764608 w 47.5439153 tmin with gmat-norm 0.00219173438 tmin with gmat-norm 0.00182463509 tmin with gmat-norm 0.00145890821 tmin with gmat-norm 0.00109411022 tmin with gmat-norm 0.000729759382 tmin with gmat-norm 0.000365326137 cycle j1 in vri3 is = 44 j1 in iteration= ( 45 2) j in vri4 1 hc 1.38006705 nc 1.50083208 w 46.9056719 j in vri4 2 hc 1.37890935 nc 1.49426425 w 47.0318688 j in vri4 3 hc 1.37775166 nc 1.48769643 w 47.1580657 j in vri4 4 hc 1.37659396 nc 1.4811286 w 47.2842626 j in vri4 5 hc 1.37543626 nc 1.47456077 w 47.4104596 j in vri4 6 hc 1.37427857 nc 1.46799294 w 47.5366565 tmin with gmat-norm 0.00231635744 tmin with gmat-norm 0.00192819577 tmin with gmat-norm 0.0015415921 tmin with gmat-norm 0.00115607492 tmin with gmat-norm 0.000771088736 tmin with gmat-norm 0.000386032964 cycle j1 in vri3 is = 45 j1 in iteration= ( 46 2) j in vri4 1 hc 1.38047368 nc 1.50290263 w 46.8641927 j in vri4 2 hc 1.37924821 nc 1.49598971 w 46.9973028 j in vri4 3 hc 1.37802274 nc 1.48907679 w 47.1304129 j in vri4 4 hc 1.37679728 nc 1.48216387 w 47.263523 j in vri4 5 hc 1.37557181 nc 1.47525095 w 47.3966332 j in vri4 6 hc 1.37434634 nc 1.46833803 w 47.5297433 tmin with gmat-norm 0.00243902913 tmin with gmat-norm 0.00202997235 tmin with gmat-norm 0.00162277485 tmin with gmat-norm 0.00121686487 tmin with gmat-norm 0.000811589998 tmin with gmat-norm 0.000406321753 cycle j1 in vri3 is = 46 j1 in iteration= ( 47 2) j in vri4 1 hc 1.38074554 nc 1.50494829 w 46.8254249 j in vri4 2 hc 1.37947476 nc 1.49769443 w 46.9649963 j in vri4 3 hc 1.37820398 nc 1.49044056 w 47.1045677 j in vri4 4 hc 1.3769332 nc 1.4831867 w 47.2441391 j in vri4 5 hc 1.37566243 nc 1.47593284 w 47.3837106 j in vri4 6 hc 1.37439165 nc 1.46867897 w 47.523282 tmin with gmat-norm 0.00255784847 tmin with gmat-norm 0.00212835958 tmin with gmat-norm 0.00170107112 tmin with gmat-norm 0.00127536957 tmin with gmat-norm 0.000850506047 tmin with gmat-norm 0.000425799044 cycle j1 in vri3 is = 47 j1 in iteration= ( 48 2) j in vri4 1 hc 1.380853 nc 1.50695041 w 46.7897126 j in vri4 2 hc 1.37956431 nc 1.49936286 w 46.935236 j in vri4 3 hc 1.37827563 nc 1.49177531 w 47.0807595 j in vri4 4 hc 1.37698694 nc 1.48418776 w 47.226283 j in vri4 5 hc 1.37569825 nc 1.47660021 w 47.3718065 j in vri4 6 hc 1.37440956 nc 1.46901266 w 47.5173299 tmin with gmat-norm 0.00267097567 tmin with gmat-norm 0.00222170235 tmin with gmat-norm 0.00177514572 tmin with gmat-norm 0.00133059133 tmin with gmat-norm 0.000887188805 tmin with gmat-norm 0.000444114392 cycle j1 in vri3 is = 48 j1 in iteration= ( 49 2) j in vri4 1 hc 1.38078946 nc 1.50889282 w 46.7570207 j in vri4 2 hc 1.37951136 nc 1.50098154 w 46.9079928 j in vri4 3 hc 1.37823326 nc 1.49307025 w 47.0589649 j in vri4 4 hc 1.37695516 nc 1.48515897 w 47.2099371 j in vri4 5 hc 1.37567707 nc 1.47724768 w 47.3609092 j in vri4 6 hc 1.37439897 nc 1.4693364 w 47.5118813 tmin with gmat-norm 0.00277718353 tmin with gmat-norm 0.00230896568 tmin with gmat-norm 0.00184414039 tmin with gmat-norm 0.00138184256 tmin with gmat-norm 0.000921148493 tmin with gmat-norm 0.000461020509 cycle j1 in vri3 is = 49 j1 in iteration= ( 50 2) j in vri4 1 hc 1.38056864 nc 1.51076754 w 46.7269678 j in vri4 2 hc 1.37932734 nc 1.5025438 w 46.8829487 j in vri4 3 hc 1.37808605 nc 1.49432006 w 47.0389297 j in vri4 4 hc 1.37684475 nc 1.48609632 w 47.1949106 j in vri4 5 hc 1.37560346 nc 1.47787259 w 47.3508915 j in vri4 6 hc 1.37436216 nc 1.46964885 w 47.5068725 tmin with gmat-norm 0.00287619051 tmin with gmat-norm 0.0023899241 tmin with gmat-norm 0.00190784576 tmin with gmat-norm 0.00142898437 tmin with gmat-norm 0.000952242552 tmin with gmat-norm 0.000476505733 cycle j1 in vri3 is = 50 j1 in iteration= ( 51 2) j in vri4 1 hc 1.38021407 nc 1.51257488 w 46.6990184 j in vri4 2 hc 1.37903187 nc 1.50404992 w 46.8596576 j in vri4 3 hc 1.37784967 nc 1.49552496 w 47.0202967 j in vri4 4 hc 1.37666747 nc 1.487 w 47.1809359 j in vri4 5 hc 1.37548527 nc 1.47847503 w 47.3415751 j in vri4 6 hc 1.37430307 nc 1.46995007 w 47.5022142 tmin with gmat-norm 0.00296842818 tmin with gmat-norm 0.00246492246 tmin with gmat-norm 0.00196658668 tmin with gmat-norm 0.00147227736 tmin with gmat-norm 0.000980727202 tmin with gmat-norm 0.000490582726 cycle j1 in vri3 is = 51 hc 1.40150945 nc 1.71710508 w 43.046529 Energy -92.5722186 at iter 2kete( 1) iterNT= 1 ginv is from the B-mat 2.00000003780000 0.73079967420000 -0.21036118580000 0.73079967420000 2.00000007000000 -0.25773081200000 -0.21036118580000 -0.25773081200000 0.30500402150000 gmat 0.59407181080000 -0.18434759610000 0.25395597940000 -0.18434759610000 0.61830464140000 0.39532783140000 0.25395597940000 0.39532783140000 3.78785380750000 grad -0.02750850000000 0.27934410000000 0.03855810000000 gradcont 0.14101644859168 0.52864740629418 -0.05444848547943 PES full gradient norm 0.376425236 rgeq 0.05359126575732 0.05904174918872 0.33562712347116 0.01793924136283 -0.01737146218957 -0.05701262173884 rgrad -0.00229571711 -1.85532836E-05 -0.00643738309 PES reduced grad norm 0.00411870627 in QR 0.155351022 0.954021252 0.256338663 0.171150951 -0.2815581 0.944156972 0.972920044 -0.102803145 -0.207021983 tang from rgeq used 0.369292066 1.36019153 -0.298244419 rgeq*tang gives 1.38777878E-17 -3.46944695E-18 tang*G_ij*told 0.999999998 tang is 0.369292066 1.36019153 -0.298244419 tcov is -0.10710298640242 0.65503031354128 -0.49820076238268 K mat is 0.0535912658 0.0590417492 0.335627123 0.00229571711 0.0179392414 -0.0173714622 -0.0570126217 1.85532836E-05 -0.107102986 0.655030314 -0.498200762 0. detK is 0.00667279153 in linsolve -0.121098678 0.555771645 -0.580705832 -0.00101869995 0. -0.352094144 -0.0488779476 -0.00199203939 0. 0. 0.156498202 0.000514481041 dstep by linsolve would be 0.01651878 0.00520132269 0.00328745656 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 1 |rgnorm| 0.00411870627 in linsolve -0.121098678 0.555771645 -0.580705832 0.0202075573 0. -0.352094144 -0.0488779476 -0.013136149 0. 0. 0.156498202 -0.000605712139 pred-step length 0.028375907 pred-step by RGF3 would be 0.0253817897 0.0378459198 -0.00387040957 tminNT of Ag 0.0178610264 pred-step length 0.0240000002 pred-step by Branin is 0.00912336644 0.032725096 -0.00710560923 along NT |Ag| = 0.0178610264 at node 1 hc 1.40633733 nc 1.73442245 w 42.6394076 eps = 0.0001 dir in vri2 -0.0264043 0.2925649 0.0471219 1 1.40150945339198 1.71710508430306 43.04652903889041 2 1.40633732970875 1.73442245469235 42.63940761575680 3 1.39262838414639 1.68243541465292 43.84939865436563 4 1.38863879913478 1.66507852466802 44.24030528943516 5 1.38498256919892 1.64770887144120 44.62106639076430 6 1.38168877331665 1.63033241799128 44.98907942020968 7 1.37879515121896 1.61296017344721 45.34134527114588 8 1.37635836454590 1.59561099432698 45.67400905093402 9 1.37446112933251 1.57831658325711 45.98197989080293 10 1.37324260938492 1.56113478349486 46.25746899653810 11 1.37295848613497 1.54418541043986 46.48698838801582 12 1.37418493314134 1.52778878064343 46.64114933891428 13 1.37848275617314 1.51315062668506 46.64008053435378 14 1.38809973537101 1.50384246918157 46.35915827939419 15 1.40129815367786 1.50093998755100 45.87917118061727 16 1.41581444033557 1.50184460221164 45.33126543056245 17 1.43088395266810 1.50480673739211 44.76683383894805 18 1.44626986942341 1.50902939274700 44.20295711340184 19 1.46187641000147 1.51414479809493 43.64579609060890 20 1.47765076967101 1.51997383428185 43.09768578413630 21 1.49355579242702 1.52642513116077 42.55948285694620 22 1.50956117630789 1.53344950165097 42.03145785292690 23 1.49365960447445 1.52710327715152 42.56907179314130 24 1.47790063558940 1.52155400266944 43.11499549085493 25 1.46234261744774 1.51702109250485 43.66617973231902 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.43243758074157 1.51311337688155 44.74291641112258 28 1.41907435851538 1.51598330635755 45.20408618393421 29 1.40828110082541 1.52370595640258 45.52737348384882 30 1.40081899559968 1.53560430213055 45.67803050874983 31 1.39626793722935 1.55003166440479 45.68295519921193 32 1.39386007381994 1.56580621129946 45.58304911463432 33 1.39299453360246 1.58229962707082 45.40912032148103 34 1.39327359536276 1.59918998048112 45.18150374534697 35 1.39443876555556 1.61630542507948 44.91368648080739 36 1.39632034911738 1.63354971112770 44.61491568912222 37 1.39880253216806 1.65086631660348 44.29191149348530 38 1.40180198520950 1.66822113514110 43.94987025758422 39 1.40525707426690 1.68559382665252 43.59296105226608 40 1.40911383990947 1.70297262531185 43.22485258759015 41 1.41331202420485 1.72035155827779 42.84909178195100 42 1.41776905842077 1.73772872552740 42.46939953658384 43 1.42235544542864 1.75510403293281 42.09001866904573 44 1.42686734840868 1.77247367290924 41.71594768128403 45 1.43100570163055 1.78981655823543 41.35300734685249 46 1.43439429623901 1.80707114461359 41.00734747153872 47 1.43665978341630 1.82411828236661 40.68428250928517 48 1.43755530853018 1.84080260519306 40.38667977891386 49 1.43702577137359 1.85698937360272 40.11424773520207 50 1.43518558853572 1.87261201672717 39.86380687492061 51 1.43223087359372 1.88767321459892 39.63089522456629 hc 1.40633733 nc 1.73442245 w 42.6394076 eps = 0.0001 kette( 2) in angstroem,degree HCNvri2 hc 1.40633733 nc 1.73442245 w 42.6394076 dir in vri2 -0.0264043 0.2925649 0.0471219 Energy -92.5636718 at iter 2kete( 2) iterNT= 1 grad -0.02716910000000 0.27467760000000 0.03751700000000 gradcont 0.13996958380165 0.51980623215302 -0.05312461514766 PES full gradient norm 0.370112419 rgeq 0.04675410942007 0.06168155369723 0.34029663196134 0.01985427041492 -0.01912374614460 -0.06161924781705 rgrad -0.00237807959 -1.18410076E-05 -0.00672579321 PES reduced grad norm 0.00427683711 in QR 0.133970682 0.955018481 0.264559175 0.176744246 -0.285712199 0.941875794 0.975096574 -0.0794244305 -0.20707108 tang from rgeq used 0.381781843 1.35920849 -0.298821533 rgeq*tang gives 0. 0. tang*G_ij*told 1.00161605 tang is 0.381781843 1.35920849 -0.298821533 tcov is -0.10172528758655 0.65182098779136 -0.51159716821941 K mat is 0.0467541094 0.0616815537 0.340296632 0.00237807959 0.0198542704 -0.0191237461 -0.0616192478 1.18410076E-05 -0.101725288 0.651820988 -0.511597168 0. detK is 0.00709037246 in linsolve -0.113702124 0.561137271 -0.586877603 -0.0009799297 0. -0.337884441 -0.0533245643 -0.00206085925 1.38777878E-17 0. 0.184557747 0.000669327775 dstep by linsolve would be 0.0171755923 0.00552694674 0.00362665771 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 2 |rgnorm| 0.00427683711 in linsolve -0.113702124 0.561137271 -0.586877603 0.0204920256 0. -0.337884441 -0.0533245643 -0.0127005603 1.38777878E-17 0. 0.184557747 -0.000654268127 pred-step length 0.0288524209 pred-step by RGF3 would be 0.0263383566 0.0381479507 -0.00354505914 tminNT of Ag 0.0188303358 pred-step length 0.0240000002 pred-step by Branin is 0.00947009154 0.0327177749 -0.00710617227 along NT |Ag| = 0.0188303358 at node 2 hc 1.41134868 nc 1.75173595 w 42.2322539 1 1.40150945339198 1.71710508430306 43.04652903889041 2 1.40633732970875 1.73442245469235 42.63940761575680 3 1.41134868499843 1.75173595094905 42.23225393313982 4 1.38863879913478 1.66507852466802 44.24030528943516 5 1.38498256919892 1.64770887144120 44.62106639076430 6 1.38168877331665 1.63033241799128 44.98907942020968 7 1.37879515121896 1.61296017344721 45.34134527114588 8 1.37635836454590 1.59561099432698 45.67400905093402 9 1.37446112933251 1.57831658325711 45.98197989080293 10 1.37324260938492 1.56113478349486 46.25746899653810 11 1.37295848613497 1.54418541043986 46.48698838801582 12 1.37418493314134 1.52778878064343 46.64114933891428 13 1.37848275617314 1.51315062668506 46.64008053435378 14 1.38809973537101 1.50384246918157 46.35915827939419 15 1.40129815367786 1.50093998755100 45.87917118061727 16 1.41581444033557 1.50184460221164 45.33126543056245 17 1.43088395266810 1.50480673739211 44.76683383894805 18 1.44626986942341 1.50902939274700 44.20295711340184 19 1.46187641000147 1.51414479809493 43.64579609060890 20 1.47765076967101 1.51997383428185 43.09768578413630 21 1.49355579242702 1.52642513116077 42.55948285694620 22 1.50956117630789 1.53344950165097 42.03145785292690 23 1.49365960447445 1.52710327715152 42.56907179314130 24 1.47790063558940 1.52155400266944 43.11499549085493 25 1.46234261744774 1.51702109250485 43.66617973231902 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.43243758074157 1.51311337688155 44.74291641112258 28 1.41907435851538 1.51598330635755 45.20408618393421 29 1.40828110082541 1.52370595640258 45.52737348384882 30 1.40081899559968 1.53560430213055 45.67803050874983 31 1.39626793722935 1.55003166440479 45.68295519921193 32 1.39386007381994 1.56580621129946 45.58304911463432 33 1.39299453360246 1.58229962707082 45.40912032148103 34 1.39327359536276 1.59918998048112 45.18150374534697 35 1.39443876555556 1.61630542507948 44.91368648080739 36 1.39632034911738 1.63354971112770 44.61491568912222 37 1.39880253216806 1.65086631660348 44.29191149348530 38 1.40180198520950 1.66822113514110 43.94987025758422 39 1.40525707426690 1.68559382665252 43.59296105226608 40 1.40911383990947 1.70297262531185 43.22485258759015 41 1.41331202420485 1.72035155827779 42.84909178195100 42 1.41776905842077 1.73772872552740 42.46939953658384 43 1.42235544542864 1.75510403293281 42.09001866904573 44 1.42686734840868 1.77247367290924 41.71594768128403 45 1.43100570163055 1.78981655823543 41.35300734685249 46 1.43439429623901 1.80707114461359 41.00734747153872 47 1.43665978341630 1.82411828236661 40.68428250928517 48 1.43755530853018 1.84080260519306 40.38667977891386 49 1.43702577137359 1.85698937360272 40.11424773520207 50 1.43518558853572 1.87261201672717 39.86380687492061 51 1.43223087359372 1.88767321459892 39.63089522456629 hc 1.41134868 nc 1.75173595 w 42.2322539 kette( 3) in angstroem,degree HCNvri2 hc 1.41134868 nc 1.75173595 w 42.2322539 Energy -92.5552868 at iter 2kete( 3) iterNT= 1 grad -0.02677500000000 0.26946660000000 0.03643370000000 gradcont 0.13857251252489 0.50992644159236 -0.05169033824956 PES full gradient norm 0.363062799 rgeq 0.03990210626960 0.06400250485874 0.34467524841205 0.02175647303341 -0.02056593796153 -0.06585934660476 rgrad -0.00245526367 -9.19585057E-07 -0.0069680256 PES reduced grad norm 0.00441345941 in QR 0.113091357 0.957002517 0.267126425 0.181397194 -0.284219401 0.941442717 0.976885563 -0.0580130504 -0.205740329 tang from rgeq used 0.385519602 1.3586998 -0.296926557 rgeq*tang gives 1.38777878E-17 0. tang*G_ij*told 1.00169018 tang is 0.385519602 1.3586998 -0.296926557 tcov is -0.10100173827509 0.65149308335842 -0.51782038839256 K mat is 0.0399021063 0.0640025049 0.344675248 0.00245526367 0.021756473 -0.020565938 -0.0658593466 9.19585057E-07 -0.101001738 0.651493083 -0.517820388 0. detK is 0.0074533347 in linsolve -0.110755918 0.575098312 -0.583455601 -0.000884740073 -3.46944695E-18 -0.313407797 -0.0689276677 -0.00212482472 2.77555756E-17 -5.55111512E-17 0.214720686 0.000854795558 dstep by linsolve would be 0.0176742344 0.00590421201 0.0039809651 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 3 |rgnorm| 0.00441345941 in linsolve -0.110755918 0.575098312 -0.583455601 0.0210016005 -3.46944695E-18 -0.313407797 -0.0689276677 -0.0118534806 2.77555756E-17 -5.55111512E-17 0.214720686 -0.000675355035 pred-step length 0.0293116923 pred-step by RGF3 would be 0.0269267049 0.0385130076 -0.00314527234 tminNT of Ag 0.0195975635 pred-step length 0.0240000002 pred-step by Branin is 0.00961349091 0.0327263536 -0.00704397112 along NT |Ag| = 0.0195975635 at node 3 hc 1.41643592 nc 1.76905399 w 41.8286641 1 1.40150945339198 1.71710508430306 43.04652903889041 2 1.40633732970875 1.73442245469235 42.63940761575680 3 1.41134868499843 1.75173595094905 42.23225393313982 4 1.41643592394860 1.76905398684276 41.82866411399088 5 1.38498256919892 1.64770887144120 44.62106639076430 6 1.38168877331665 1.63033241799128 44.98907942020968 7 1.37879515121896 1.61296017344721 45.34134527114588 8 1.37635836454590 1.59561099432698 45.67400905093402 9 1.37446112933251 1.57831658325711 45.98197989080293 10 1.37324260938492 1.56113478349486 46.25746899653810 11 1.37295848613497 1.54418541043986 46.48698838801582 12 1.37418493314134 1.52778878064343 46.64114933891428 13 1.37848275617314 1.51315062668506 46.64008053435378 14 1.38809973537101 1.50384246918157 46.35915827939419 15 1.40129815367786 1.50093998755100 45.87917118061727 16 1.41581444033557 1.50184460221164 45.33126543056245 17 1.43088395266810 1.50480673739211 44.76683383894805 18 1.44626986942341 1.50902939274700 44.20295711340184 19 1.46187641000147 1.51414479809493 43.64579609060890 20 1.47765076967101 1.51997383428185 43.09768578413630 21 1.49355579242702 1.52642513116077 42.55948285694620 22 1.50956117630789 1.53344950165097 42.03145785292690 23 1.49365960447445 1.52710327715152 42.56907179314130 24 1.47790063558940 1.52155400266944 43.11499549085493 25 1.46234261744774 1.51702109250485 43.66617973231902 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.43243758074157 1.51311337688155 44.74291641112258 28 1.41907435851538 1.51598330635755 45.20408618393421 29 1.40828110082541 1.52370595640258 45.52737348384882 30 1.40081899559968 1.53560430213055 45.67803050874983 31 1.39626793722935 1.55003166440479 45.68295519921193 32 1.39386007381994 1.56580621129946 45.58304911463432 33 1.39299453360246 1.58229962707082 45.40912032148103 34 1.39327359536276 1.59918998048112 45.18150374534697 35 1.39443876555556 1.61630542507948 44.91368648080739 36 1.39632034911738 1.63354971112770 44.61491568912222 37 1.39880253216806 1.65086631660348 44.29191149348530 38 1.40180198520950 1.66822113514110 43.94987025758422 39 1.40525707426690 1.68559382665252 43.59296105226608 40 1.40911383990947 1.70297262531185 43.22485258759015 41 1.41331202420485 1.72035155827779 42.84909178195100 42 1.41776905842077 1.73772872552740 42.46939953658384 43 1.42235544542864 1.75510403293281 42.09001866904573 44 1.42686734840868 1.77247367290924 41.71594768128403 45 1.43100570163055 1.78981655823543 41.35300734685249 46 1.43439429623901 1.80707114461359 41.00734747153872 47 1.43665978341630 1.82411828236661 40.68428250928517 48 1.43755530853018 1.84080260519306 40.38667977891386 49 1.43702577137359 1.85698937360272 40.11424773520207 50 1.43518558853572 1.87261201672717 39.86380687492061 51 1.43223087359372 1.88767321459892 39.63089522456629 hc 1.41643592 nc 1.76905399 w 41.8286641 kette( 4) in angstroem,degree HCNvri2 hc 1.41643592 nc 1.76905399 w 41.8286641 Energy -92.5470698 at iter 2kete( 4) iterNT= 1 grad -0.02631890000000 0.26363510000000 0.03531910000000 gradcont 0.13676204214858 0.49885899218169 -0.05013771188321 PES full gradient norm 0.355171084 rgeq 0.03311540254696 0.06574423975072 0.34844584532258 0.02358920925717 -0.02146490454800 -0.06957937383408 rgrad -0.00252699635 1.60715706E-05 -0.00714063969 PES reduced grad norm 0.00452057536 in QR 0.0929850544 0.960971698 0.260551674 0.184603877 -0.2737876 0.943907707 0.978404409 -0.0396704602 -0.202857256 tang from rgeq used 0.374962198 1.35838586 -0.291933656 rgeq*tang gives 0. 0. tang*G_ij*told 1.00163764 tang is 0.374962198 1.35838586 -0.291933656 tcov is -0.10804312640176 0.65525856077114 -0.51524764040902 K mat is 0.0331154025 0.0657442398 0.348445845 0.00252699635 0.0235892093 -0.0214649045 -0.0695793738 -1.60715706E-05 -0.108043126 0.655258561 -0.51524764 0. detK is 0.00774721769 in linsolve -0.115440018 0.598799079 -0.567970873 -0.000721616185 0. -0.274929976 -0.0977770057 -0.00217722179 0. 0. 0.244099718 0.00106063386 dstep by linsolve would be 0.0179349607 0.00637388648 0.00434508434 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 4 |rgnorm| 0.00452057536 in linsolve -0.115440018 0.598799079 -0.567970873 0.0217405689 0. -0.274929976 -0.0977770057 -0.0104552201 0. 0. 0.244099718 -0.000649628308 pred-step length 0.0297247644 pred-step by RGF3 would be 0.0269340536 0.0389751473 -0.00266132347 tminNT of Ag 0.0201118172 pred-step length 0.0240000002 pred-step by Branin is 0.00941950589 0.0327463299 -0.00690319846 along NT |Ag| = 0.0201118172 at node 4 hc 1.42142051 nc 1.78638259 w 41.43314 1 1.40150945339198 1.71710508430306 43.04652903889041 2 1.40633732970875 1.73442245469235 42.63940761575680 3 1.41134868499843 1.75173595094905 42.23225393313982 4 1.41643592394860 1.76905398684276 41.82866411399088 5 1.42142051047273 1.78638259374010 41.43313997421230 6 1.38168877331665 1.63033241799128 44.98907942020968 7 1.37879515121896 1.61296017344721 45.34134527114588 8 1.37635836454590 1.59561099432698 45.67400905093402 9 1.37446112933251 1.57831658325711 45.98197989080293 10 1.37324260938492 1.56113478349486 46.25746899653810 11 1.37295848613497 1.54418541043986 46.48698838801582 12 1.37418493314134 1.52778878064343 46.64114933891428 13 1.37848275617314 1.51315062668506 46.64008053435378 14 1.38809973537101 1.50384246918157 46.35915827939419 15 1.40129815367786 1.50093998755100 45.87917118061727 16 1.41581444033557 1.50184460221164 45.33126543056245 17 1.43088395266810 1.50480673739211 44.76683383894805 18 1.44626986942341 1.50902939274700 44.20295711340184 19 1.46187641000147 1.51414479809493 43.64579609060890 20 1.47765076967101 1.51997383428185 43.09768578413630 21 1.49355579242702 1.52642513116077 42.55948285694620 22 1.50956117630789 1.53344950165097 42.03145785292690 23 1.49365960447445 1.52710327715152 42.56907179314130 24 1.47790063558940 1.52155400266944 43.11499549085493 25 1.46234261744774 1.51702109250485 43.66617973231902 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.43243758074157 1.51311337688155 44.74291641112258 28 1.41907435851538 1.51598330635755 45.20408618393421 29 1.40828110082541 1.52370595640258 45.52737348384882 30 1.40081899559968 1.53560430213055 45.67803050874983 31 1.39626793722935 1.55003166440479 45.68295519921193 32 1.39386007381994 1.56580621129946 45.58304911463432 33 1.39299453360246 1.58229962707082 45.40912032148103 34 1.39327359536276 1.59918998048112 45.18150374534697 35 1.39443876555556 1.61630542507948 44.91368648080739 36 1.39632034911738 1.63354971112770 44.61491568912222 37 1.39880253216806 1.65086631660348 44.29191149348530 38 1.40180198520950 1.66822113514110 43.94987025758422 39 1.40525707426690 1.68559382665252 43.59296105226608 40 1.40911383990947 1.70297262531185 43.22485258759015 41 1.41331202420485 1.72035155827779 42.84909178195100 42 1.41776905842077 1.73772872552740 42.46939953658384 43 1.42235544542864 1.75510403293281 42.09001866904573 44 1.42686734840868 1.77247367290924 41.71594768128403 45 1.43100570163055 1.78981655823543 41.35300734685249 46 1.43439429623901 1.80707114461359 41.00734747153872 47 1.43665978341630 1.82411828236661 40.68428250928517 48 1.43755530853018 1.84080260519306 40.38667977891386 49 1.43702577137359 1.85698937360272 40.11424773520207 50 1.43518558853572 1.87261201672717 39.86380687492061 51 1.43223087359372 1.88767321459892 39.63089522456629 hc 1.42142051 nc 1.78638259 w 41.43314 kette( 5) in angstroem,degree HCNvri2 hc 1.42142051 nc 1.78638259 w 41.43314 Energy -92.5390271 at iter 2kete( 5) iterNT= 1 grad -0.02579310000000 0.25710800000000 0.03419520000000 gradcont 0.13447176686813 0.48645390917643 -0.04845941049911 PES full gradient norm 0.346331745 rgeq 0.02648993114739 0.06659904544691 0.35129781295868 0.02529285314960 -0.02155571378910 -0.07269068579648 rgrad -0.00259259355 4.17702732E-05 -0.00720911463 PES reduced grad norm 0.00458673333 in QR 0.0738838206 0.967935334 0.240088254 0.185753292 -0.249890215 0.950289743 0.979814725 -0.0256138532 -0.198260019 tang from rgeq used 0.34284195 1.35699761 -0.28311194 rgeq*tang gives 0. 3.46944695E-18 tang*G_ij*told 1.00128144 tang is 0.34284195 1.35699761 -0.28311194 tcov is -0.12678114097122 0.66414358127615 -0.50236185089721 K mat is 0.0264899311 0.0665990454 0.351297813 0.00259259355 0.0252928531 -0.0215557138 -0.0726906858 -4.17702732E-05 -0.126781141 0.664143581 -0.502361851 0. detK is 0.00796677543 in linsolve -0.131965536 0.628814804 -0.539211305 -0.000512415116 -3.46944695E-18 -0.224897133 -0.135113554 -0.00220446943 2.77555756E-17 8.32667268E-17 0.268434376 0.00126531868 dstep by linsolve would be 0.017835868 0.00697023063 0.00471369837 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 5 |rgnorm| 0.00458673333 in linsolve -0.131965536 0.628814804 -0.539211305 0.0225447217 -3.46944695E-18 -0.224897133 -0.135113554 -0.00861085219 2.77555756E-17 8.32667268E-17 0.268434376 -0.000558608784 pred-step length 0.0300518744 pred-step by RGF3 would be 0.0260640749 0.0395381737 -0.00208098826 tminNT of Ag 0.0203469497 pred-step length 0.0240000002 pred-step by Branin is 0.00870849921 0.032749553 -0.00666589384 along NT |Ag| = 0.0203469497 at node 5 hc 1.42602885 nc 1.80371291 w 41.0512124 1 1.40150945339198 1.71710508430306 43.04652903889041 2 1.40633732970875 1.73442245469235 42.63940761575680 3 1.41134868499843 1.75173595094905 42.23225393313982 4 1.41643592394860 1.76905398684276 41.82866411399088 5 1.42142051047273 1.78638259374010 41.43313997421230 6 1.42602884856843 1.80371290625280 41.05121238726814 7 1.37879515121896 1.61296017344721 45.34134527114588 8 1.37635836454590 1.59561099432698 45.67400905093402 9 1.37446112933251 1.57831658325711 45.98197989080293 10 1.37324260938492 1.56113478349486 46.25746899653810 11 1.37295848613497 1.54418541043986 46.48698838801582 12 1.37418493314134 1.52778878064343 46.64114933891428 13 1.37848275617314 1.51315062668506 46.64008053435378 14 1.38809973537101 1.50384246918157 46.35915827939419 15 1.40129815367786 1.50093998755100 45.87917118061727 16 1.41581444033557 1.50184460221164 45.33126543056245 17 1.43088395266810 1.50480673739211 44.76683383894805 18 1.44626986942341 1.50902939274700 44.20295711340184 19 1.46187641000147 1.51414479809493 43.64579609060890 20 1.47765076967101 1.51997383428185 43.09768578413630 21 1.49355579242702 1.52642513116077 42.55948285694620 22 1.50956117630789 1.53344950165097 42.03145785292690 23 1.49365960447445 1.52710327715152 42.56907179314130 24 1.47790063558940 1.52155400266944 43.11499549085493 25 1.46234261744774 1.51702109250485 43.66617973231902 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.43243758074157 1.51311337688155 44.74291641112258 28 1.41907435851538 1.51598330635755 45.20408618393421 29 1.40828110082541 1.52370595640258 45.52737348384882 30 1.40081899559968 1.53560430213055 45.67803050874983 31 1.39626793722935 1.55003166440479 45.68295519921193 32 1.39386007381994 1.56580621129946 45.58304911463432 33 1.39299453360246 1.58229962707082 45.40912032148103 34 1.39327359536276 1.59918998048112 45.18150374534697 35 1.39443876555556 1.61630542507948 44.91368648080739 36 1.39632034911738 1.63354971112770 44.61491568912222 37 1.39880253216806 1.65086631660348 44.29191149348530 38 1.40180198520950 1.66822113514110 43.94987025758422 39 1.40525707426690 1.68559382665252 43.59296105226608 40 1.40911383990947 1.70297262531185 43.22485258759015 41 1.41331202420485 1.72035155827779 42.84909178195100 42 1.41776905842077 1.73772872552740 42.46939953658384 43 1.42235544542864 1.75510403293281 42.09001866904573 44 1.42686734840868 1.77247367290924 41.71594768128403 45 1.43100570163055 1.78981655823543 41.35300734685249 46 1.43439429623901 1.80707114461359 41.00734747153872 47 1.43665978341630 1.82411828236661 40.68428250928517 48 1.43755530853018 1.84080260519306 40.38667977891386 49 1.43702577137359 1.85698937360272 40.11424773520207 50 1.43518558853572 1.87261201672717 39.86380687492061 51 1.43223087359372 1.88767321459892 39.63089522456629 hc 1.42602885 nc 1.80371291 w 41.0512124 kette( 6) in angstroem,degree HCNvri2 hc 1.42602885 nc 1.80371291 w 41.0512124 Energy -92.5311701 at iter 2kete( 6) iterNT= 1 grad -0.02519210000000 0.24984450000000 0.03307960000000 gradcont 0.13165568166361 0.47262942041227 -0.04666097668766 PES full gradient norm 0.336487234 rgeq 0.02011569115557 0.06630389208814 0.35303851386599 0.02682575439683 -0.02063226237228 -0.07525655697185 rgrad -0.002650342 7.73342484E-05 -0.00714909253 PES reduced grad norm 0.00460450846 in QR 0.0559120832 0.978066356 0.20064905 0.184293381 -0.207620105 0.960692376 0.981279669 -0.0167360203 -0.191859628 tang from rgeq used 0.282250776 1.35139523 -0.269886794 rgeq*tang gives 0. -3.46944695E-18 tang*G_ij*told 1.00039647 tang is 0.282250776 1.35139523 -0.269886794 tcov is -0.16060638792060 0.67793616953341 -0.47861390958844 K mat is 0.0201156912 0.0663038921 0.353038514 0.002650342 0.0268257544 -0.0206322624 -0.075256557 -7.73342484E-05 -0.160606388 0.67793617 -0.47861391 0. detK is 0.00812816406 in linsolve -0.164069113 0.658872377 -0.499492253 -0.000312300777 3.46944695E-18 -0.174087726 -0.169986182 -0.00220055678 -2.77555756E-17 0. 0.28457548 0.00144579093 dstep by linsolve would be 0.0172765817 0.00767968481 0.00508051829 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 6 |rgnorm| 0.00460450846 in linsolve -0.164069113 0.658872377 -0.499492253 0.0231811726 3.46944695E-18 -0.174087726 -0.169986182 -0.00674577994 -2.77555756E-17 0. 0.28457548 -0.000397485021 pred-step length 0.0302663258 pred-step by RGF3 would be 0.0240506004 0.0401131705 -0.00139676483 tminNT of Ag 0.0203360679 pred-step length 0.0240000002 pred-step by Branin is 0.00730419992 0.03266092 -0.00631900134 along NT |Ag| = 0.0203360679 at node 6 hc 1.42989406 nc 1.82099632 w 40.6891603 1 1.40150945339198 1.71710508430306 43.04652903889041 2 1.40633732970875 1.73442245469235 42.63940761575680 3 1.41134868499843 1.75173595094905 42.23225393313982 4 1.41643592394860 1.76905398684276 41.82866411399088 5 1.42142051047273 1.78638259374010 41.43313997421230 6 1.42602884856843 1.80371290625280 41.05121238726814 7 1.42989406367889 1.82099631618649 40.68916027688331 8 1.37635836454590 1.59561099432698 45.67400905093402 9 1.37446112933251 1.57831658325711 45.98197989080293 10 1.37324260938492 1.56113478349486 46.25746899653810 11 1.37295848613497 1.54418541043986 46.48698838801582 12 1.37418493314134 1.52778878064343 46.64114933891428 13 1.37848275617314 1.51315062668506 46.64008053435378 14 1.38809973537101 1.50384246918157 46.35915827939419 15 1.40129815367786 1.50093998755100 45.87917118061727 16 1.41581444033557 1.50184460221164 45.33126543056245 17 1.43088395266810 1.50480673739211 44.76683383894805 18 1.44626986942341 1.50902939274700 44.20295711340184 19 1.46187641000147 1.51414479809493 43.64579609060890 20 1.47765076967101 1.51997383428185 43.09768578413630 21 1.49355579242702 1.52642513116077 42.55948285694620 22 1.50956117630789 1.53344950165097 42.03145785292690 23 1.49365960447445 1.52710327715152 42.56907179314130 24 1.47790063558940 1.52155400266944 43.11499549085493 25 1.46234261744774 1.51702109250485 43.66617973231902 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.43243758074157 1.51311337688155 44.74291641112258 28 1.41907435851538 1.51598330635755 45.20408618393421 29 1.40828110082541 1.52370595640258 45.52737348384882 30 1.40081899559968 1.53560430213055 45.67803050874983 31 1.39626793722935 1.55003166440479 45.68295519921193 32 1.39386007381994 1.56580621129946 45.58304911463432 33 1.39299453360246 1.58229962707082 45.40912032148103 34 1.39327359536276 1.59918998048112 45.18150374534697 35 1.39443876555556 1.61630542507948 44.91368648080739 36 1.39632034911738 1.63354971112770 44.61491568912222 37 1.39880253216806 1.65086631660348 44.29191149348530 38 1.40180198520950 1.66822113514110 43.94987025758422 39 1.40525707426690 1.68559382665252 43.59296105226608 40 1.40911383990947 1.70297262531185 43.22485258759015 41 1.41331202420485 1.72035155827779 42.84909178195100 42 1.41776905842077 1.73772872552740 42.46939953658384 43 1.42235544542864 1.75510403293281 42.09001866904573 44 1.42686734840868 1.77247367290924 41.71594768128403 45 1.43100570163055 1.78981655823543 41.35300734685249 46 1.43439429623901 1.80707114461359 41.00734747153872 47 1.43665978341630 1.82411828236661 40.68428250928517 48 1.43755530853018 1.84080260519306 40.38667977891386 49 1.43702577137359 1.85698937360272 40.11424773520207 50 1.43518558853572 1.87261201672717 39.86380687492061 51 1.43223087359372 1.88767321459892 39.63089522456629 hc 1.42989406 nc 1.82099632 w 40.6891603 kette( 7) in angstroem,degree HCNvri2 hc 1.42989406 nc 1.82099632 w 40.6891603 Energy -92.5235252 at iter 2kete( 7) iterNT= 1 grad -0.02452180000000 0.24189990000000 0.03200820000000 gradcont 0.12831469747602 0.45748318105777 -0.04476553720951 PES full gradient norm 0.325708091 rgeq 0.01407001198365 0.06476921558445 0.35368027228847 0.02817885673977 -0.01866971050906 -0.07753325714592 rgrad -0.00270134236 0.000124885786 -0.00693323844 PES reduced grad norm 0.00456961293 in QR 0.0391010579 0.989497109 0.139163852 0.179995927 -0.143966967 0.973075012 0.982889909 -0.0129993358 -0.18373471 tang from rgeq used 0.191146866 1.33655569 -0.252366642 rgeq*tang gives 0. 0. tang*G_ij*told 0.998995596 tang is 0.191146866 1.33655569 -0.252366642 tcov is -0.20977446763624 0.69404936314036 -0.44562982830826 K mat is 0.014070012 0.0647692156 0.353680272 0.00270134236 0.0281788567 -0.0186697105 -0.0775332571 -0.000124885786 -0.209774468 0.694049363 -0.445629828 0. detK is 0.00827290597 in linsolve -0.212125766 0.684540243 -0.453849851 -0.000162586476 -1.04083409E-17 -0.13286378 -0.193766169 -0.00217209229 8.32667268E-17 2.77555756E-17 0.293533762 0.0016026315 dstep by linsolve would be 0.016146498 0.00838581056 0.00545978591 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 7 |rgnorm| 0.00456961293 in linsolve -0.212125766 0.684540243 -0.453849851 0.0235713869 -1.04083409E-17 -0.13286378 -0.193766169 -0.00526040571 8.32667268E-17 2.77555756E-17 0.293533762 -0.000175243634 pred-step length 0.03035982 pred-step by RGF3 would be 0.0207340228 0.0404631475 -0.000597013553 tminNT of Ag 0.0201835836 pred-step length 0.0240000002 pred-step by Branin is 0.00514072124 0.0323541199 -0.005867045 along NT |Ag| = 0.0201835836 at node 7 hc 1.43261442 nc 1.83811737 w 40.3530034 1 1.40150945339198 1.71710508430306 43.04652903889041 2 1.40633732970875 1.73442245469235 42.63940761575680 3 1.41134868499843 1.75173595094905 42.23225393313982 4 1.41643592394860 1.76905398684276 41.82866411399088 5 1.42142051047273 1.78638259374010 41.43313997421230 6 1.42602884856843 1.80371290625280 41.05121238726814 7 1.42989406367889 1.82099631618649 40.68916027688331 8 1.43261441547905 1.83811737455498 40.35300335754027 9 1.37446112933251 1.57831658325711 45.98197989080293 10 1.37324260938492 1.56113478349486 46.25746899653810 11 1.37295848613497 1.54418541043986 46.48698838801582 12 1.37418493314134 1.52778878064343 46.64114933891428 13 1.37848275617314 1.51315062668506 46.64008053435378 14 1.38809973537101 1.50384246918157 46.35915827939419 15 1.40129815367786 1.50093998755100 45.87917118061727 16 1.41581444033557 1.50184460221164 45.33126543056245 17 1.43088395266810 1.50480673739211 44.76683383894805 18 1.44626986942341 1.50902939274700 44.20295711340184 19 1.46187641000147 1.51414479809493 43.64579609060890 20 1.47765076967101 1.51997383428185 43.09768578413630 21 1.49355579242702 1.52642513116077 42.55948285694620 22 1.50956117630789 1.53344950165097 42.03145785292690 23 1.49365960447445 1.52710327715152 42.56907179314130 24 1.47790063558940 1.52155400266944 43.11499549085493 25 1.46234261744774 1.51702109250485 43.66617973231902 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.43243758074157 1.51311337688155 44.74291641112258 28 1.41907435851538 1.51598330635755 45.20408618393421 29 1.40828110082541 1.52370595640258 45.52737348384882 30 1.40081899559968 1.53560430213055 45.67803050874983 31 1.39626793722935 1.55003166440479 45.68295519921193 32 1.39386007381994 1.56580621129946 45.58304911463432 33 1.39299453360246 1.58229962707082 45.40912032148103 34 1.39327359536276 1.59918998048112 45.18150374534697 35 1.39443876555556 1.61630542507948 44.91368648080739 36 1.39632034911738 1.63354971112770 44.61491568912222 37 1.39880253216806 1.65086631660348 44.29191149348530 38 1.40180198520950 1.66822113514110 43.94987025758422 39 1.40525707426690 1.68559382665252 43.59296105226608 40 1.40911383990947 1.70297262531185 43.22485258759015 41 1.41331202420485 1.72035155827779 42.84909178195100 42 1.41776905842077 1.73772872552740 42.46939953658384 43 1.42235544542864 1.75510403293281 42.09001866904573 44 1.42686734840868 1.77247367290924 41.71594768128403 45 1.43100570163055 1.78981655823543 41.35300734685249 46 1.43439429623901 1.80707114461359 41.00734747153872 47 1.43665978341630 1.82411828236661 40.68428250928517 48 1.43755530853018 1.84080260519306 40.38667977891386 49 1.43702577137359 1.85698937360272 40.11424773520207 50 1.43518558853572 1.87261201672717 39.86380687492061 51 1.43223087359372 1.88767321459892 39.63089522456629 hc 1.43261442 nc 1.83811737 w 40.3530034 kette( 8) in angstroem,degree HCNvri2 hc 1.43261442 nc 1.83811737 w 40.3530034 Energy -92.5161434 at iter 2kete( 8) iterNT= 1 grad -0.02378830000000 0.23343660000000 0.03096360000000 gradcont 0.12454648863698 0.44133929375868 -0.04283343281610 PES full gradient norm 0.314222395 rgeq 0.00838276531518 0.06216772465119 0.35348922819416 0.02939016264705 -0.01589058158231 -0.07990081302782 rgrad -0.00273634794 0.000176780583 -0.0066063405 PES reduced grad norm 0.00449332086 in QR 0.0233495303 0.998056927 0.0577682439 0.173163284 -0.0609482091 0.98300549 0.984616309 -0.0129493776 -0.174249927 tang from rgeq used 0.0768787279 1.30819645 -0.231894062 rgeq*tang gives 0. 3.46944695E-18 tang*G_ij*told 0.997650262 tang is 0.0768787279 1.30819645 -0.231894062 tcov is -0.26932239518810 0.70795587156362 -0.40777157140290 K mat is 0.00838276532 0.0621677247 0.353489228 0.00273634794 0.0293901626 -0.0158905816 -0.079900813 -0.000176780583 -0.269322395 0.707955872 -0.407771571 0. detK is 0.00845354357 in linsolve -0.271050927 0.7032415 -0.407439801 -6.54583723E-05 6.9388939E-18 -0.103779794 -0.203214797 -0.00210980103 -5.55111512E-17 0. 0.300521187 0.00175023034 dstep by linsolve would be 0.0146440501 0.00892545099 0.00582398319 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 8 |rgnorm| 0.00449332086 in linsolve -0.271050927 0.7032415 -0.407439801 0.0237814903 6.9388939E-18 -0.103779794 -0.203214797 -0.00423716231 -5.55111512E-17 0. 0.300521187 7.76924369E-05 pred-step length 0.0303758168 pred-step by RGF3 would be 0.0164891396 0.040322166 0.000258525656 tminNT of Ag 0.0200259346 pred-step length 0.0240000002 pred-step by Branin is 0.00238762544 0.0317148447 -0.00534707942 along NT |Ag| = 0.0200259346 at node 8 hc 1.43387789 nc 1.85490014 w 40.0466383 1 1.40150945339198 1.71710508430306 43.04652903889041 2 1.40633732970875 1.73442245469235 42.63940761575680 3 1.41134868499843 1.75173595094905 42.23225393313982 4 1.41643592394860 1.76905398684276 41.82866411399088 5 1.42142051047273 1.78638259374010 41.43313997421230 6 1.42602884856843 1.80371290625280 41.05121238726814 7 1.42989406367889 1.82099631618649 40.68916027688331 8 1.43261441547905 1.83811737455498 40.35300335754027 9 1.43387789211498 1.85490014314732 40.04663827150313 10 1.37324260938492 1.56113478349486 46.25746899653810 11 1.37295848613497 1.54418541043986 46.48698838801582 12 1.37418493314134 1.52778878064343 46.64114933891428 13 1.37848275617314 1.51315062668506 46.64008053435378 14 1.38809973537101 1.50384246918157 46.35915827939419 15 1.40129815367786 1.50093998755100 45.87917118061727 16 1.41581444033557 1.50184460221164 45.33126543056245 17 1.43088395266810 1.50480673739211 44.76683383894805 18 1.44626986942341 1.50902939274700 44.20295711340184 19 1.46187641000147 1.51414479809493 43.64579609060890 20 1.47765076967101 1.51997383428185 43.09768578413630 21 1.49355579242702 1.52642513116077 42.55948285694620 22 1.50956117630789 1.53344950165097 42.03145785292690 23 1.49365960447445 1.52710327715152 42.56907179314130 24 1.47790063558940 1.52155400266944 43.11499549085493 25 1.46234261744774 1.51702109250485 43.66617973231902 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.43243758074157 1.51311337688155 44.74291641112258 28 1.41907435851538 1.51598330635755 45.20408618393421 29 1.40828110082541 1.52370595640258 45.52737348384882 30 1.40081899559968 1.53560430213055 45.67803050874983 31 1.39626793722935 1.55003166440479 45.68295519921193 32 1.39386007381994 1.56580621129946 45.58304911463432 33 1.39299453360246 1.58229962707082 45.40912032148103 34 1.39327359536276 1.59918998048112 45.18150374534697 35 1.39443876555556 1.61630542507948 44.91368648080739 36 1.39632034911738 1.63354971112770 44.61491568912222 37 1.39880253216806 1.65086631660348 44.29191149348530 38 1.40180198520950 1.66822113514110 43.94987025758422 39 1.40525707426690 1.68559382665252 43.59296105226608 40 1.40911383990947 1.70297262531185 43.22485258759015 41 1.41331202420485 1.72035155827779 42.84909178195100 42 1.41776905842077 1.73772872552740 42.46939953658384 43 1.42235544542864 1.75510403293281 42.09001866904573 44 1.42686734840868 1.77247367290924 41.71594768128403 45 1.43100570163055 1.78981655823543 41.35300734685249 46 1.43439429623901 1.80707114461359 41.00734747153872 47 1.43665978341630 1.82411828236661 40.68428250928517 48 1.43755530853018 1.84080260519306 40.38667977891386 49 1.43702577137359 1.85698937360272 40.11424773520207 50 1.43518558853572 1.87261201672717 39.86380687492061 51 1.43223087359372 1.88767321459892 39.63089522456629 hc 1.43387789 nc 1.85490014 w 40.0466383 kette( 9) in angstroem,degree HCNvri2 hc 1.43387789 nc 1.85490014 w 40.0466383 Energy -92.5090961 at iter 2kete( 9) iterNT= 1 grad -0.02302280000000 0.22474620000000 0.02996420000000 gradcont 0.12050222401165 0.42475289258259 -0.04093107250272 PES full gradient norm 0.302424908 rgeq 0.00307115775047 0.05886880597196 0.35287844539440 0.03051673786996 -0.01268833351791 -0.08270617487073 rgrad -0.00276008218 0.000231253108 -0.00619724957 PES reduced grad norm 0.00439197637 in QR 0.00858420839 0.999350357 -0.0350025018 0.164544494 0.033114972 0.985813627 0.986332308 -0.0142218986 -0.164153333 tang from rgeq used -0.0449795147 1.26680712 -0.210943129 rgeq*tang gives 1.38777878E-17 0. tang*G_ij*told 0.997121665 tang is -0.0449795147 1.26680712 -0.210943129 tcov is -0.33054525249953 0.71588369143030 -0.37093257295290 K mat is 0.00307115775 0.058868806 0.352878445 0.00276008218 0.0305167379 -0.0126883335 -0.0827061749 -0.000231253108 -0.330545252 0.715883691 -0.370932573 0. detK is 0.00870116891 in linsolve -0.33196516 0.713443444 -0.365007653 -4.27622377E-06 3.46944695E-18 -0.0843471546 -0.197880692 -0.00199731459 -5.55111512E-17 -1.38777878E-17 0.310752518 0.00191891839 dstep by linsolve would be 0.0129799174 0.00919281243 0.00617506948 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 9 |rgnorm| 0.00439197637 in linsolve -0.33196516 0.713443444 -0.365007653 0.0238930693 3.46944695E-18 -0.0843471546 -0.197880692 -0.0035599547 -5.55111512E-17 -1.38777878E-17 0.310752518 0.000345691772 pred-step length 0.0303662884 pred-step by RGF3 would be 0.0119004091 0.0395961836 0.00111243434 tminNT of Ag 0.0199486923 pred-step length 0.0240000002 pred-step by Branin is -0.000577937292 0.0307446417 -0.00482198022 along NT |Ag| = 0.0199486923 at node 9 hc 1.43357206 nc 1.8711695 w 39.7703592 1 1.40150945339198 1.71710508430306 43.04652903889041 2 1.40633732970875 1.73442245469235 42.63940761575680 3 1.41134868499843 1.75173595094905 42.23225393313982 4 1.41643592394860 1.76905398684276 41.82866411399088 5 1.42142051047273 1.78638259374010 41.43313997421230 6 1.42602884856843 1.80371290625280 41.05121238726814 7 1.42989406367889 1.82099631618649 40.68916027688331 8 1.43261441547905 1.83811737455498 40.35300335754027 9 1.43387789211498 1.85490014314732 40.04663827150313 10 1.43357206095217 1.87116950252770 39.77035915370332 11 1.37295848613497 1.54418541043986 46.48698838801582 12 1.37418493314134 1.52778878064343 46.64114933891428 13 1.37848275617314 1.51315062668506 46.64008053435378 14 1.38809973537101 1.50384246918157 46.35915827939419 15 1.40129815367786 1.50093998755100 45.87917118061727 16 1.41581444033557 1.50184460221164 45.33126543056245 17 1.43088395266810 1.50480673739211 44.76683383894805 18 1.44626986942341 1.50902939274700 44.20295711340184 19 1.46187641000147 1.51414479809493 43.64579609060890 20 1.47765076967101 1.51997383428185 43.09768578413630 21 1.49355579242702 1.52642513116077 42.55948285694620 22 1.50956117630789 1.53344950165097 42.03145785292690 23 1.49365960447445 1.52710327715152 42.56907179314130 24 1.47790063558940 1.52155400266944 43.11499549085493 25 1.46234261744774 1.51702109250485 43.66617973231902 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.43243758074157 1.51311337688155 44.74291641112258 28 1.41907435851538 1.51598330635755 45.20408618393421 29 1.40828110082541 1.52370595640258 45.52737348384882 30 1.40081899559968 1.53560430213055 45.67803050874983 31 1.39626793722935 1.55003166440479 45.68295519921193 32 1.39386007381994 1.56580621129946 45.58304911463432 33 1.39299453360246 1.58229962707082 45.40912032148103 34 1.39327359536276 1.59918998048112 45.18150374534697 35 1.39443876555556 1.61630542507948 44.91368648080739 36 1.39632034911738 1.63354971112770 44.61491568912222 37 1.39880253216806 1.65086631660348 44.29191149348530 38 1.40180198520950 1.66822113514110 43.94987025758422 39 1.40525707426690 1.68559382665252 43.59296105226608 40 1.40911383990947 1.70297262531185 43.22485258759015 41 1.41331202420485 1.72035155827779 42.84909178195100 42 1.41776905842077 1.73772872552740 42.46939953658384 43 1.42235544542864 1.75510403293281 42.09001866904573 44 1.42686734840868 1.77247367290924 41.71594768128403 45 1.43100570163055 1.78981655823543 41.35300734685249 46 1.43439429623901 1.80707114461359 41.00734747153872 47 1.43665978341630 1.82411828236661 40.68428250928517 48 1.43755530853018 1.84080260519306 40.38667977891386 49 1.43702577137359 1.85698937360272 40.11424773520207 50 1.43518558853572 1.87261201672717 39.86380687492061 51 1.43223087359372 1.88767321459892 39.63089522456629 hc 1.43357206 nc 1.8711695 w 39.7703592 kette( 10) in angstroem,degree HCNvri2 hc 1.43357206 nc 1.8711695 w 39.7703592 Energy -92.5024476 at iter 2kete( 10) iterNT= 1 grad -0.02224500000000 0.21614230000000 0.02896730000000 gradcont 0.11639951525972 0.40834646752508 -0.03913592123805 PES full gradient norm 0.290754139 rgeq -0.00190734017537 0.05533745952712 0.35233342190005 0.03163090368892 -0.00948303043007 -0.08616566014154 rgrad -0.0027628809 0.000276542254 -0.00580106986 PES reduced grad norm 0.00428453831 in QR -0.00534781723 0.991846286 -0.127327707 0.155155658 0.12661053 0.979743076 0.98787556 -0.0145161273 -0.154567653 tang from rgeq used -0.158317923 1.21820217 -0.192187783 rgeq*tang gives -1.38777878E-17 3.46944695E-18 tang*G_ij*told 0.997543218 tang is -0.158317923 1.21820217 -0.192187783 tcov is -0.38553018441298 0.71706332850854 -0.34047720643632 K mat is -0.00190734018 0.0553374595 0.352333422 0.0027628809 0.0316309037 -0.00948303043 -0.0861656601 -0.000276542254 -0.385530184 0.717063329 -0.340477206 0. detK is 0.0090135099 in linsolve 0.386830292 -0.715701606 0.330549922 -3.62356191E-05 0. -0.0714366205 -0.178420237 -0.00181390688 0. 0. -0.326176421 -0.00210200268 dstep by linsolve would be 0.0115993861 0.0092963557 0.00644437349 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 10 |rgnorm| 0.00428453831 in linsolve 0.386830292 -0.715701606 0.330549922 -0.0239555736 0. -0.0714366205 -0.178420237 -0.00307952424 0. 0. -0.326176421 -0.000597511708 pred-step length 0.0303672137 pred-step by RGF3 would be 0.00779975594 0.038533208 0.00183186665 tminNT of Ag 0.0199567724 pred-step length 0.0240000002 pred-step by Branin is -0.00334649136 0.0295853267 -0.0043596138 along NT |Ag| = 0.0199567724 at node 10 hc 1.43180117 nc 1.88682538 w 39.5205717 1 1.40150945339198 1.71710508430306 43.04652903889041 2 1.40633732970875 1.73442245469235 42.63940761575680 3 1.41134868499843 1.75173595094905 42.23225393313982 4 1.41643592394860 1.76905398684276 41.82866411399088 5 1.42142051047273 1.78638259374010 41.43313997421230 6 1.42602884856843 1.80371290625280 41.05121238726814 7 1.42989406367889 1.82099631618649 40.68916027688331 8 1.43261441547905 1.83811737455498 40.35300335754027 9 1.43387789211498 1.85490014314732 40.04663827150313 10 1.43357206095217 1.87116950252770 39.77035915370332 11 1.43180117445856 1.88682537899483 39.52057168052264 12 1.37418493314134 1.52778878064343 46.64114933891428 13 1.37848275617314 1.51315062668506 46.64008053435378 14 1.38809973537101 1.50384246918157 46.35915827939419 15 1.40129815367786 1.50093998755100 45.87917118061727 16 1.41581444033557 1.50184460221164 45.33126543056245 17 1.43088395266810 1.50480673739211 44.76683383894805 18 1.44626986942341 1.50902939274700 44.20295711340184 19 1.46187641000147 1.51414479809493 43.64579609060890 20 1.47765076967101 1.51997383428185 43.09768578413630 21 1.49355579242702 1.52642513116077 42.55948285694620 22 1.50956117630789 1.53344950165097 42.03145785292690 23 1.49365960447445 1.52710327715152 42.56907179314130 24 1.47790063558940 1.52155400266944 43.11499549085493 25 1.46234261744774 1.51702109250485 43.66617973231902 26 1.44709738227187 1.51392968400483 44.21514851708552 27 1.43243758074157 1.51311337688155 44.74291641112258 28 1.41907435851538 1.51598330635755 45.20408618393421 29 1.40828110082541 1.52370595640258 45.52737348384882 30 1.40081899559968 1.53560430213055 45.67803050874983 31 1.39626793722935 1.55003166440479 45.68295519921193 32 1.39386007381994 1.56580621129946 45.58304911463432 33 1.39299453360246 1.58229962707082 45.40912032148103 34 1.39327359536276 1.59918998048112 45.18150374534697 35 1.39443876555556 1.61630542507948 44.91368648080739 36 1.39632034911738 1.63354971112770 44.61491568912222 37 1.39880253216806 1.65086631660348 44.29191149348530 38 1.40180198520950 1.66822113514110 43.94987025758422 39 1.40525707426690 1.68559382665252 43.59296105226608 40 1.40911383990947 1.70297262531185 43.22485258759015 41 1.41331202420485 1.72035155827779 42.84909178195100 42 1.41776905842077 1.73772872552740 42.46939953658384 43 1.42235544542864 1.75510403293281 42.09001866904573 44 1.42686734840868 1.77247367290924 41.71594768128403 45 1.43100570163055 1.78981655823543 41.35300734685249 46 1.43439429623901 1.80707114461359 41.00734747153872 47 1.43665978341630 1.82411828236661 40.68428250928517 48 1.43755530853018 1.84080260519306 40.38667977891386 49 1.43702577137359 1.85698937360272 40.11424773520207 50 1.43518558853572 1.87261201672717 39.86380687492061 51 1.43223087359372 1.88767321459892 39.63089522456629 hc 1.43180117 nc 1.88682538 w 39.5205717 kette( 11) in angstroem,degree HCNvri2 hc 1.43180117 nc 1.88682538 w 39.5205717 Energy -92.4962267 at iter 2kete( 11) iterNT= 1 grad -0.02148160000000 0.20787110000000 0.02797520000000 gradcont 0.11239498271593 0.39259189230083 -0.03748550272470 PES full gradient norm 0.279545009 rgeq -0.00660817611266 0.05191865926374 0.35225277493996 0.03278707159905 -0.00655777563770 -0.09033687031546 rgrad -0.00274904538 0.000310665989 -0.00545547475 PES reduced grad norm 0.00418177636 in QR -0.0185560538 0.977509202 -0.210074827 0.145789915 0.210510662 0.966659486 0.989141534 -0.0126894057 -0.146417231 tang from rgeq used -0.254130166 1.16938017 -0.17712277 rgeq*tang gives -1.38777878E-17 3.46944695E-18 tang*G_ij*told 0.998366569 tang is -0.254130166 1.16938017 -0.17712277 tcov is -0.43061976637432 0.71331229654845 -0.31861106877227 K mat is -0.00660817611 0.0519186593 0.352252775 0.00274904538 0.0327870716 -0.00655777564 -0.0903368703 -0.000310665989 -0.430619766 0.713312297 -0.318611069 0. detK is 0.00936596611 in linsolve 0.431916709 -0.712462533 0.305407481 -6.56422951E-05 6.9388939E-18 -0.0628500026 -0.146429515 -0.00155921 -1.11022302E-16 0. -0.345022388 -0.00228436406 dstep by linsolve would be 0.010643752 0.00938285656 0.00662091545 Predictor steps only ************* pstl= 0.0240000002 Nr j in vri2 is = 11 |rgnorm| 0.00418177636 in linsolve 0.431916709 -0.712462533 0.305407481 -0.0239935763 6.9388939E-18 -0.0628500026 -0.146429515 -0.00270063909 -1.11022302E-16 0. -0.345022388 -0.000817692339 pred-step length 0.0303855716 pred-step by RGF3 would be 0.00454462799 0.0374479808 0.00236996893 tminNT of Ag 0.0200046505 pred-step length 0.0240000002 pred-step by Branin is -0.00568776101 0.0284128918 -0.0039948562 along NT |Ag| = 0.0200046505 at node 11 hc 1.42879134 nc 1.90186083 w 39.2916833 ERROR !!! Gradient is missing !!! Exit-Status DATEN 10 Abbruch in vri2 cycle Agmin, Agminx, AgNT = 3.8447447E-07 3.8447447E-07 0.0178610264 Agmin = Agminx vripoint 1.37312087 1.46142511 47.6628534 vridir -0.0264043 0.2925649 0.0471219 iteration 3 Ag minimum 3.8447447E-07