Search singular VRI-chain for ala2, 22 atoms eps in rgf-part for NT convergence 0.0003 Ansatz in GamessUS: ! AlanineDipeptide --- quapp January 2010 ! $CONTRL SCFTYP=RHF NZVAR=60 exetyp=ginvr runtyp=optimize coord=zmt nprint=1 $END ! maxit=999 $END $SYSTEM TIMLIM=8 MEMORY=8400000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=0 $END $statpt hess=calc nstep=1 dxmax=0.0001 nprt=-2 npun=3 $END $force METHOD=analytic PRTIFC=.true. $END $DATA AlanineDipeptide CHASS atom numbers C1 h c 1 ch2 c 2 cc3 1 cch3 o 3 oc4 2 occ4 1 64.0 h 2 hc5 3 hcc5 4 dih5 h 2 hc6 3 hcc6 4 dih6 n 3 nc7 2 ncc7 1 dih7 c 7 cn8 3 cnc8 2 dih8 c 8 cc9 7 ccn9 3 dih9 o 9 oc10 8 occ10 7 dih10 h 8 hc11 7 hcn11 3 dih11 h 7 hn12 3 hnc12 2 dih12 c 8 cc13 7 ccn13 3 dih13 h 13 hc14 8 hcc14 7 dih14 h 13 hc15 8 hcc15 7 dih15 h 13 hc16 8 hcc16 7 dih16 n 9 nc17 8 ncc17 7 dih17 c 17 cn18 9 cnc18 8 dih18 h 18 hc19 17 hcn19 9 dih19 h 17 hn20 9 hnc20 8 dih20 h 18 hc21 17 hcn21 9 dih21 h 18 hc22 17 hcn22 9 -119.0 Nodes Length = 12 1.0823501609 1.5076378232 109.0915636588 1.2297922488 120.6274823580 1.0815039485 108.6220632890 -52.7922820579 1.0807981514 113.3179987239 -174.0769842537 1.3550288582 115.4975934623 -116.3882356845 1.4679304643 127.4045108267 179.1148003232 1.5309138848 103.6516719042 165.3531926449 1.2337041886 118.5224173347 68.8999537223 1.0840374122 109.0396948161 -85.7092656621 0.9942320499 117.5980841669 11.0127328173 1.5271146910 114.3304433323 36.1476222262 1.0760653477 110.2291597969 -67.2508186697 1.0842457446 109.4987702168 -186.9012231961 1.0831770212 111.9876549494 51.6545223272 1.3438389156 118.4208260634 -107.5280609021 1.4549007106 123.1343514481 176.7208971655 1.0823511997 110.5576207208 120.5851251485 0.9900328272 119.1569238347 -1.2429128799 1.0769483348 108.6551505199 0.9271935484 1.0835669069 110.5399424322 ketten-point start phi & psi is { 165.353193, -107.528061 }, start-vri-approx run 22_7 1.0823501609 1.5076378232 109.0915636588 1.2297922488 120.6274823580 1.0815039485 108.6220632890 -52.7922820579 1.0807981514 113.3179987239 -174.0769842537 1.3550288582 115.4975934623 -116.3882356845 1.4679304643 127.4045108267 179.1148003232 1.5309138848 103.6516719042 162.3531926449 1.2337041886 118.5224173347 68.8999537223 1.0840374122 109.0396948161 -85.7092656621 0.9942320499 117.5980841669 11.0127328173 1.5271146910 114.3304433323 36.1476222262 1.0760653477 110.2291597969 -67.2508186697 1.0842457446 109.4987702168 -186.9012231961 1.0831770212 111.9876549494 51.6545223272 1.3438389156 118.4208260634 -107.5280609021 1.4549007106 123.1343514481 176.7208971655 1.0823511997 110.5576207208 120.5851251485 0.9900328272 119.1569238347 -1.2429128799 1.0769483348 108.6551505199 0.9271935484 1.0835669069 110.5399424322 start dir -0.0006000000 0.0056700000 0.0022200000 -0.0114400000 0.0442100000 0.0055000000 0.0136500000 -0.0177800000 0.0193500000 -0.0267300000 0.0615200000 -0.0094000000 -0.0070200000 -0.1206700000 -0.0424000000 0.0826900000 0.1190500000 0.0044300000 -0.2867100000 -0.1081200000 0.0156100000 -0.0339100000 0.1837000000 0.0021600000 -0.0563000000 0.0150700000 0.0088600000 0.0329800000 0.0097000000 -0.0281300000 0.0599500000 -0.2839400000 0.0271400000 -0.0232300000 -0.0170400000 0.0026200000 -0.0048600000 0.0635500000 -0.0307500000 0.0201900000 -0.0131300000 0.0720400000 -0.2691200000 0.4779900000 0.0107100000 0.1725500000 -0.1282800000 -0.0065900000 -0.0084100000 0.0628800000 0.0014500000 0.0015800000 0.0753300000 0.0129100000 -0.0170100000 0.0464300000 0.0739100000 -0.0063600000 smallest SVD of gmat(i,j) is 0.00686890357 Product of SVD of gmat(i,i) is 2.49499741E-14 vector of singular values 2.6624516044 2.1667009529 1.6550182276 0.7963471317 0.3268161632 7.3148903491 5.3268265788 4.4898525575 4.2008389916 3.8184180567 3.7183311586 3.3998817471 3.1828920394 3.0609818904 2.9213525465 2.8011204324 2.7520834244 2.6771467264 2.3665979888 2.0710827641 1.8891350919 1.7208535348 1.5527198484 1.4412205080 1.1495975664 0.9316090819 0.8936156000 0.8790039208 0.7044672224 0.6579520403 0.6279518525 0.5583673106 0.5072162887 0.4706795821 0.4508154606 0.4122955900 0.4150996390 0.3110795880 0.2984269546 0.2654202229 0.2561011923 0.2501325147 0.2483499623 0.2341934007 0.1994150779 0.1910387676 0.1964621535 0.1604787834 0.1664663774 0.1178030367 0.0991668962 0.0876834053 0.0716422434 0.0553794686 0.0347931134 0.0263195716 0.0068689036 0.0114359077 eps = 0.0003 r_selected = grad_vri -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 1 1.08235016086719 1.50763782318007 109.09156365881992 1.22979224883380 120.62748235795165 1.08150394847692 108.62206328902514 -52.79228205789772 1.08079815137739 113.31799872387185 -174.07698425367482 1.35502885824810 115.49759346229800 -116.38823568453573 1.46793046429673 127.40451082667832 179.11480032324528 1.53091388481240 103.65167190420310 165.35319264488706 1.23370418862652 118.52241733474096 68.89995372228688 1.08403741218012 109.03969481614482 -85.70926566210248 0.99423204994190 117.59808416685435 11.01273281730210 1.52711469099805 114.33044333228466 36.14762222619622 1.07606534772386 110.22915979688125 -67.25081866969208 1.08424574458703 109.49877021681871 -186.90122319608614 1.08317702115399 111.98765494944543 51.65452232718003 1.34383891560409 118.42082606341583 -107.52806090212465 1.45490071055733 123.13435144805051 176.72089716552114 1.08235119967440 110.55762072077968 120.58512514854021 0.99003282717298 119.15692383473916 -1.24291287987003 1.07694833479534 108.65515051992620 0.92719354840641 1.08356690694372 110.53994243215060 smallest SVD of gmat(i,j) is 0.00686890357 Product of SVD of gmat(i,i) is 2.49499741E-14 vector of singular values 2.6624516044 2.1667009529 1.6550182276 0.7963471317 0.3268161632 7.3148903491 5.3268265788 4.4898525575 4.2008389916 3.8184180567 3.7183311586 3.3998817471 3.1828920394 3.0609818904 2.9213525465 2.8011204324 2.7520834244 2.6771467264 2.3665979888 2.0710827641 1.8891350919 1.7208535348 1.5527198484 1.4412205080 1.1495975664 0.9316090819 0.8936156000 0.8790039208 0.7044672224 0.6579520403 0.6279518525 0.5583673106 0.5072162887 0.4706795821 0.4508154606 0.4122955900 0.4150996390 0.3110795880 0.2984269546 0.2654202229 0.2561011923 0.2501325147 0.2483499623 0.2341934007 0.1994150779 0.1910387676 0.1964621535 0.1604787834 0.1664663774 0.1178030367 0.0991668962 0.0876834053 0.0716422434 0.0553794686 0.0347931134 0.0263195716 0.0068689036 0.0114359077 kette( 1) angstroem,degree in Vri2 1 ch2 1.08235016 2 cc3 1.50763782 3 cch3 109.091564 4 oc4 1.22979225 5 occ4 120.627482 6 hc5 1.08150395 7 hcc5 108.622063 8 dih5 -52.7922821 9 hc6 1.08079815 10 hcc6 113.317999 11 dih6 -174.076984 12 nc7 1.35502886 13 ncc7 115.497593 14 dih7 -116.388236 15 cn8 1.46793046 16 cnc8 127.404511 17 dih8 179.1148 18 cc9 1.53091388 19 ccn9 103.651672 20 dih9 165.353193 21 oc10 1.23370419 22 occ10 118.522417 23 dih10 68.8999537 24 hc11 1.08403741 25 hcn11 109.039695 26 dih11 -85.7092657 27 hn12 0.99423205 28 hnc12 117.598084 29 dih12 11.0127328 30 cc13 1.52711469 31 ccn13 114.330443 32 dih13 36.1476222 33 hc14 1.07606535 34 hcc14 110.22916 35 dih14 -67.2508187 36 hc15 1.08424574 37 hcc15 109.49877 38 dih15 -186.901223 39 hc16 1.08317702 40 hcc16 111.987655 41 dih16 51.6545223 42 nc17 1.34383892 43 ncc17 118.420826 44 dih17 -107.528061 45 cn18 1.45490071 46 cnc18 123.134351 47 dih18 176.720897 48 hc19 1.0823512 49 hcn19 110.557621 50 dih19 120.585125 51 hn20 0.990032827 52 hnc20 119.156924 53 dih20 -1.24291288 54 hc21 1.07694833 55 hcn21 108.655151 56 dih21 0.927193548 57 hc22 1.08356691 58 hcn22 110.539942 r_selected = grad_vri -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 Energy -492.626212 at iter 0kete( 1) iterNT= 0 Diag of Hessian 0.37857630000000 0.33006890000000 0.25598960000000 0.81580620000000 0.64760280000000 0.38069830000000 0.25796000000000 0.20286410000000 0.37966970000000 0.27349150000000 0.19406770000000 0.52032730000000 0.69513060000000 0.13678220000000 0.37669650000000 0.57445390000000 0.05875120000000 0.31009710000000 0.49755760000000 0.39850640000000 0.79963270000000 0.67133200000000 0.16059770000000 0.36592710000000 0.31424730000000 0.27347120000000 0.53139280000000 0.34500590000000 0.04868180000000 0.31607900000000 0.52472170000000 0.36551630000000 0.39590520000000 0.27379320000000 0.21118270000000 0.37141720000000 0.27053520000000 0.21435480000000 0.37373950000000 0.26101740000000 0.20677750000000 0.55162570000000 0.70236110000000 0.14625080000000 0.38736610000000 0.43749440000000 0.05489100000000 0.37352600000000 0.29784190000000 0.21032130000000 0.54843840000000 0.31649120000000 0.04174250000000 0.39360000000000 0.29322630000000 0.21788230000000 0.37079640000000 0.29887940000000 eigenvalues of H -0.00304188592 -0.000651967725 0.0113288411 0.0253082262 0.0289335463 0.055707111 0.0679015005 0.0762692942 0.0830446815 0.127381996 0.141800498 0.146878982 0.147631608 0.181729148 0.189777128 0.205352638 0.212642716 0.220995836 0.240099008 0.26045389 0.264711073 0.269398472 0.275927664 0.281808619 0.291204364 0.30012781 0.315436169 0.34131519 0.350092481 0.354825137 0.356775402 0.362659386 0.367838737 0.375624754 0.380815558 0.381799176 0.384100026 0.393301446 0.395505142 0.400975336 0.406696969 0.407138025 0.413312627 0.429289472 0.465362718 0.489855564 0.494360492 0.519027531 0.529611557 0.544377073 0.567941838 0.595799095 0.671533297 0.775543839 0.830890006 0.856670762 1.1489734 1.2129919 first 10 eigenvector componentes phi psi of H 1 0.041535334 0.00556032016 2 -0.501106372 -0.0311762403 3 0.235982942 -0.0200413047 4 0.0422799921 0.010394844 5 -0.059383089 -0.00899301495 6 0.0343325086 -0.00477162698 7 0.189909814 -0.0128063418 8 -0.00923723982 -0.0115063425 9 0.0716346438 0.0206163853 10 0.23441084 -0.00184761882 det of Hessian 1.12329628E-37 grad 0.00000260000000 0.00005040000000 0.00003210000000 -0.00014210000000 0.00044610000000 0.00005070000000 0.00013680000000 -0.00017810000000 0.00018800000000 -0.00028640000000 0.00064100000000 0.00003230000000 -0.00007950000000 -0.00115140000000 -0.00077860000000 0.00184860000000 0.00168650000000 0.00088960000000 -0.00738550000000 0.02062330000000 0.00092510000000 0.00092430000000 0.00157820000000 -0.00092030000000 0.00279290000000 -0.00767950000000 0.00026420000000 0.00128140000000 -0.00033030000000 0.00160580000000 -0.00511600000000 -0.01608290000000 0.00039810000000 0.00118680000000 -0.00014050000000 -0.00015550000000 -0.00036810000000 0.00099540000000 -0.00055680000000 0.00028110000000 -0.00131990000000 0.00064560000000 0.00092630000000 0.00548090000000 -0.00001900000000 0.00105610000000 -0.00156620000000 -0.00006630000000 -0.00020470000000 0.00062480000000 -0.00074990000000 0.00108660000000 0.00069550000000 0.00014990000000 -0.00010740000000 0.00045420000000 0.00073700000000 -0.00006740000000 gradcont 0.00004293268231 -0.00000766556133 -0.00009031232198 -0.00044036316122 0.00036306048723 0.00025128988576 -0.00021071629688 -0.00023847940947 -0.00007303149447 0.00007407110576 0.00001754576636 -0.00032704774418 0.00031386465761 0.00061081806300 0.00020164454665 0.00023443450860 0.00501942108745 -0.00170117481141 0.00045145017319 0.00253877139431 -0.00475752162145 0.00714803503102 -0.00684204875351 0.00742722231525 -0.00503387586305 -0.00746411348352 0.00089224320655 0.00019041508167 -0.00247492508059 -0.00501139039776 0.00258422676870 -0.00982618131504 -0.00459680958134 0.00407837942383 0.00573509850938 0.00162445554316 -0.00139877754873 0.00182261361197 0.00125263672965 -0.00402363350598 0.00792990443174 0.00658634953405 -0.00667723601827 -0.00388229466773 -0.00004156403908 -0.00135699772177 -0.00151389363682 0.00039595116627 -0.00024060590802 -0.00064168832473 -0.00112399696489 0.00145211199685 -0.00211148171179 0.00005224154221 0.00024570523927 -0.00043580759572 -0.00015835700815 0.00011281212178 full gradient norm 0.0138412457 projector by dyadic product rsel -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 Proj * rsel 1.25360876E-19 -2.3496694E-18 -9.79170087E-19 5.59719372E-18 -1.15603057E-17 -1.7584404E-18 -2.28698896E-18 6.29176073E-18 -6.95922269E-18 1.68593438E-17 -1.31730564E-17 2.1311349E-18 2.81384345E-18 4.28530909E-17 7.26415456E-18 -1.81603864E-18 -1.60732972E-17 -9.68158659E-19 4.20128342E-17 5.68121938E-17 -1.11740586E-17 6.2138337E-18 2.10877323E-17 -1.32772414E-18 2.17924637E-17 -2.44623115E-18 -1.93631732E-18 -1.40946282E-17 -4.55703726E-18 1.23327997E-17 -1.02457105E-17 4.66206934E-17 -7.27770708E-18 9.26992857E-18 6.38662842E-18 -5.0567867E-19 6.40356908E-19 -2.87991202E-17 8.81591892E-18 1.0232158E-18 3.23566586E-18 -1.78622308E-17 1.32706346E-16 -1.4474099E-16 -6.87113127E-18 -1.11293353E-16 1.7943546E-17 3.0747296E-18 6.20705744E-18 2.72405796E-18 -2.1260527E-19 -3.41777794E-19 -9.24282352E-18 -7.42339675E-18 -2.84941883E-18 -2.48282297E-17 -4.93311988E-17 0. Proj * grad 1.85313215E-05 -0.000100150988 -2.68458896E-05 0.000161657197 -0.000727772873 -9.53371139E-05 -0.000225637564 0.000293998161 -0.000325785119 0.000423340373 -0.000992491499 0.000281890704 0.000106896462 0.00205265428 0.000347213387 -0.000347001626 -0.00147453971 0.000771973743 0.000227281985 0.0234941241 0.000510620119 0.00182468519 -0.0032994396 -0.000977652757 0.004287789 -0.00807964169 2.89474857E-05 0.000405708361 -0.000587856364 0.00235271346 -0.00670780454 -0.00854366762 -0.000322526776 0.00180360766 0.000311949531 -0.000225066771 -0.000239056296 -0.00069199247 0.000259680228 -0.000254988969 -0.000971269581 -0.00126722067 0.00807202874 -0.00721078728 -0.000303374089 -0.00352548255 0.00183991654 0.000108679015 1.86040232E-05 -0.00104480249 -0.000788400694 0.00104464752 -0.00130467742 -0.000192888935 0.000344252965 -0.000778618763 -0.00122547329 0. print rgeq leave out rgrad 0.00001853132151 -0.00010015098830 -0.00002684588960 0.00016165719684 -0.00072777287346 -0.00009533711387 -0.00022563756441 0.00029399816083 -0.00032578511878 0.00042334037339 -0.00099249149910 0.00028189070370 0.00010689646170 0.00205265427823 0.00034721338690 -0.00034700162648 -0.00147453971015 0.00077197374283 0.00022728198485 0.02349412413659 0.00051062011864 0.00182468518749 -0.00329943960314 -0.00097765275745 0.00428778900194 -0.00807964169199 0.00002894748566 0.00040570836085 -0.00058785636446 0.00235271345692 -0.00670780454114 -0.00854366761614 -0.00032252677642 0.00180360766457 0.00031194953096 -0.00022506677061 -0.00023905629575 -0.00069199247022 0.00025968022753 -0.00025498896890 -0.00097126958090 -0.00126722066963 0.00807202874250 -0.00721078728310 -0.00030337408900 -0.00352548254503 0.00183991653942 0.00010867901461 0.00001860402320 -0.00104480249453 -0.00078840069366 0.00104464752002 -0.00130467741592 -0.00019288893455 0.00034425296489 -0.00077861876306 -0.00122547328834 PES reduced grad norm 0.030512663 tang from rgeq is -0.00009054107962 -0.00102738481344 0.00121456773920 0.00071688709438 0.00340469552015 0.00004471479637 0.00051247295779 -0.00143829911100 0.00013954334536 -0.00203730273297 -0.00019677174438 -0.00145772358564 0.00231793536324 -0.00078809687597 -0.00337993616195 -0.02047538260775 0.00013966670939 0.00070778029640 0.00284519836624 0.16879068592370 0.00038853983167 0.00061508342648 -0.10538878362549 0.00101671860691 0.00387111061970 0.17620820174283 -0.00049441406722 0.00464422504957 0.03300951699977 -0.00096230869955 -0.01263226495597 0.16989752853269 0.00051329721878 -0.00659569577882 0.02710520177720 0.00032183779509 0.00825153077964 0.02912497727786 0.00179065652916 -0.00699143067422 0.02737306787793 -0.00087055291453 0.00166504390582 -0.11548381692099 0.00032908427673 -0.00081266390115 0.01373321588292 -0.00013166762036 -0.00052953110822 0.00130927474470 -0.00037675475743 0.00143299533722 0.01506148052621 -0.00015493395964 0.00057025381422 0.00078725388382 0.00033502475636 -0.00102440139308 test: rgeq*tang gives -9.82690568E-21 -1.33199901E-18 -8.89169528E-19 4.34527902E-19 -4.76456033E-19 2.95846109E-19 1.45517613E-20 2.43310214E-19 4.54539055E-19 -7.00390368E-20 1.3522881E-18 -8.8991399E-19 -1.49481463E-18 -5.31089658E-19 -1.47150799E-18 -1.43295211E-17 -1.45223799E-18 1.15989515E-17 -2.37169225E-20 4.28456793E-17 2.5657475E-17 -1.78893358E-18 -1.1475073E-17 -7.11904722E-18 -1.05651478E-17 -4.47577503E-18 -3.80094124E-18 2.45809623E-18 5.58777047E-20 -3.61813763E-18 -5.64738042E-18 -1.91365919E-17 3.83938859E-18 1.73885276E-18 9.30132173E-18 3.05964182E-18 -7.65302209E-18 -4.19789529E-18 1.08134344E-18 5.56606525E-19 -2.23600816E-18 -2.67493005E-18 1.83704506E-17 9.09713385E-18 -8.26704157E-19 -2.55465137E-18 -4.84502846E-19 -6.58991633E-19 5.28548559E-19 -9.2834811E-19 -1.33915909E-18 1.99222149E-18 4.54327297E-18 -7.02190313E-19 -4.13352078E-19 4.71627945E-18 2.53940478E-18 tang * gmat * told -4.69987421 tcov is 0.00046390537665 0.00218045099050 0.00394184726319 0.00169390051000 0.00689324112051 -0.01817911884620 -0.17079216236543 0.19665672471180 -0.17752460818980 0.32069006842068 -0.49115316257183 0.30836811328406 1.13745394804145 0.39960054709954 0.19746721011913 -1.83743365132837 -0.80277314087800 0.27946094331952 3.64695389141671 1.29358490693378 -0.03137667294930 0.14406527340587 -0.80223880344154 -0.12082767950641 -0.01920862207850 -0.05959889083376 -0.01238545979421 -0.11597064338491 -0.57955514966383 0.01964126518810 -1.06060197919150 1.38774943272761 -0.06288945943413 0.04130827676183 0.25294755783267 -0.05196246888851 0.08454054379733 -0.16279629111644 0.12253643290622 -0.11532429989701 0.07071789161745 0.00525339028463 1.48057167655166 -3.53814646318419 0.05630732027961 -0.67526104419873 1.49153389272611 0.14139265888744 -0.03969583638655 -0.39922213853187 0.03265837546835 0.13426745830529 -0.45644987193763 -0.05272652640114 0.14518505073972 -0.18683969143366 -0.50967091980391 0.23840584502832 detK is 2.13016233E-35 dstep by linsolve dstep norm Chartesian whould be 0.0454769088 dstep norm by gmat whould be 0.309825916 dstep is 0.00000225388276 -0.00006112716058 0.00004534800757 0.00001584246036 0.00010896727181 0.00000476944027 -0.00000581470862 -0.00002554532178 -0.00000281768273 -0.00005318852025 0.00003542386106 0.00001211947410 0.00019829771797 -0.00003934239748 -0.00011665617614 -0.00103628706713 0.00008922834585 -0.00042193990024 0.00025131754189 -0.01114255228354 -0.00002008817522 0.00033286546165 -0.00062250035622 -0.00014629467957 0.00032230137663 0.00612698795510 -0.00002926644306 0.00021975565400 0.00134131060895 -0.00038413364433 -0.00014221149006 0.00671306720233 0.00002209392386 0.00001012026118 0.00105732834563 0.00000868055659 0.00012563437319 0.00094418406080 0.00011589479918 -0.00035041516831 0.00125013603592 0.00000939076748 -0.00041586476739 -0.00075326845959 -0.00002426027800 0.00003934112813 0.00038172984253 0.00000187007106 0.00000804975156 0.00000299374628 0.00001966662923 -0.00011270959860 0.00013509566392 0.00000451570760 -0.00001792525797 0.00001847440596 0.00001242299649 0.00004791437840 dstep phi & psi is -0.01114255228354 -0.00075326845959 point nach dstep addition in Bohr/radian 2.04534817477541 2.84896221418968 1.90405230525383 2.32398700321880 2.10545568650065 2.04375158024524 1.89580681530887 -0.92142467973613 2.04241022954858 1.97771897566149 -3.03818107977275 2.56064623596836 2.01601156614972 -2.03139724994414 2.77387063172503 2.22259189152613 3.12623220882244 2.89258679493486 1.80931425345347 2.87481506569852 2.33134356938056 2.06893926935150 1.20190853725417 2.04838806994894 1.90342397654603 -1.48978188572725 1.87879751373693 2.05269350250381 0.19354975642438 2.88544516347107 1.99530044446567 0.63760808692940 2.03349143606127 1.92387187552078 -1.17269087300988 2.04893673648212 1.91123968673719 -3.26109751144674 2.04702435559426 1.95420287014615 0.90279161720647 2.53949757467037 2.06641743696028 -1.87747195494890 2.74934035501252 2.14913917955675 3.08474321856659 2.04534975402535 1.92960252955292 2.10461044021466 1.87091106372169 2.07956792175574 -0.02155782623722 2.03514246202705 1.89637218587464 0.01620105450354 2.04765766135068 1.92933384983946 ketten-point nach dstep addition phi & psi { 164.714771, -107.57122 }, Nr j in vri2 is = 1 hypo |dstep| 0.309825916 rg 0.030512663 smallest SVD of gmat(i,j) is 0.00686947569 Product of SVD of gmat(i,i) is 2.42844761E-14 vector of singular values 2.6625461519 2.1667022242 1.6549269263 0.7963919577 0.3268291287 7.3074926146 5.3260461373 4.4929906393 4.2003308117 3.8184399745 3.7191054763 3.4000101009 3.1820315350 3.0608420108 2.9227796997 2.8001597491 2.7525293827 2.6762818880 2.3659424868 2.0708074705 1.8874818844 1.7207279997 1.5535028596 1.4414333801 1.1498141827 0.9314160311 0.8940764753 0.8788859340 0.7047710729 0.6577910403 0.6274757576 0.5586840150 0.5073338967 0.4706167061 0.4506554985 0.4125448549 0.4149446820 0.3110872187 0.2983621911 0.2653717640 0.2560830622 0.2341925124 0.2499438266 0.2482670591 0.1993801357 0.1966796002 0.1882918150 0.1605445454 0.1663497884 0.1179487310 0.0992135821 0.0875498132 0.0713259682 0.0552580908 0.0346946642 0.0263746442 0.0068694757 0.0113948251 eps = 0.0003 r_selected = grad_vri -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 1 1.08235135357027 1.50760547608836 109.09416190828301 1.22980063230055 120.63372572277963 1.08150647235535 108.62173013075930 -52.79374569703360 1.08079666032430 113.31495124611919 -174.07495461592652 1.35503527159589 115.50895508471288 -116.39048983788460 1.46786873252328 127.34513595090775 179.11991273091522 1.53069060389242 103.66607133878249 164.71477142109077 1.23369355842482 118.54148912098675 68.86428707885401 1.08395999639028 109.05816132490021 -85.35821510842844 0.99421656281132 117.61067523845017 11.08958425480620 1.52691141628179 114.32229521404258 36.53225264745712 1.07607703932175 110.22973964513893 -67.19023821745846 1.08425033813853 109.50596853622019 -186.84712543389998 1.08323835002421 111.96757763906840 51.72614984641046 1.34384388498290 118.39699876721149 -107.57122000603398 1.45488787257451 123.13660552867135 176.74276867458147 1.08235218927312 110.55808193757353 120.58529667756827 0.99004323430220 119.15046605037880 -1.23517246843700 1.07695072440425 108.65412347828999 0.92825205390501 1.08357348090860 110.54268772383237 smallest SVD of gmat(i,j) is 0.00686947569 Product of SVD of gmat(i,i) is 2.42844761E-14 vector of singular values 2.6625461519 2.1667022242 1.6549269263 0.7963919577 0.3268291287 7.3074926146 5.3260461373 4.4929906393 4.2003308117 3.8184399745 3.7191054763 3.4000101009 3.1820315350 3.0608420108 2.9227796997 2.8001597491 2.7525293827 2.6762818880 2.3659424868 2.0708074705 1.8874818844 1.7207279997 1.5535028596 1.4414333801 1.1498141827 0.9314160311 0.8940764753 0.8788859340 0.7047710729 0.6577910403 0.6274757576 0.5586840150 0.5073338967 0.4706167061 0.4506554985 0.4125448549 0.4149446820 0.3110872187 0.2983621911 0.2653717640 0.2560830622 0.2341925124 0.2499438266 0.2482670591 0.1993801357 0.1966796002 0.1882918150 0.1605445454 0.1663497884 0.1179487310 0.0992135821 0.0875498132 0.0713259682 0.0552580908 0.0346946642 0.0263746442 0.0068694757 0.0113948251 kette( 1) angstroem,degree in Vri2 1 ch2 1.08235135 2 cc3 1.50760548 3 cch3 109.094162 4 oc4 1.22980063 5 occ4 120.633726 6 hc5 1.08150647 7 hcc5 108.62173 8 dih5 -52.7937457 9 hc6 1.08079666 10 hcc6 113.314951 11 dih6 -174.074955 12 nc7 1.35503527 13 ncc7 115.508955 14 dih7 -116.39049 15 cn8 1.46786873 16 cnc8 127.345136 17 dih8 179.119913 18 cc9 1.5306906 19 ccn9 103.666071 20 dih9 164.714771 21 oc10 1.23369356 22 occ10 118.541489 23 dih10 68.8642871 24 hc11 1.08396 25 hcn11 109.058161 26 dih11 -85.3582151 27 hn12 0.994216563 28 hnc12 117.610675 29 dih12 11.0895843 30 cc13 1.52691142 31 ccn13 114.322295 32 dih13 36.5322526 33 hc14 1.07607704 34 hcc14 110.22974 35 dih14 -67.1902382 36 hc15 1.08425034 37 hcc15 109.505969 38 dih15 -186.847125 39 hc16 1.08323835 40 hcc16 111.967578 41 dih16 51.7261498 42 nc17 1.34384388 43 ncc17 118.396999 44 dih17 -107.57122 45 cn18 1.45488787 46 cnc18 123.136606 47 dih18 176.742769 48 hc19 1.08235219 49 hcn19 110.558082 50 dih19 120.585297 51 hn20 0.990043234 52 hnc20 119.150466 53 dih20 -1.23517247 54 hc21 1.07695072 55 hcn21 108.654123 56 dih21 0.928252054 57 hc22 1.08357348 58 hcn22 110.542688 r_selected = grad_vri -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 Energy -492.626544 at iter 0kete( 1) iterNT= 1 Diag of Hessian 0.37857100000000 0.33009990000000 0.25599190000000 0.81582650000000 0.64751400000000 0.38069610000000 0.25795850000000 0.20285160000000 0.37967950000000 0.27347680000000 0.19409440000000 0.52031600000000 0.69460010000000 0.13688930000000 0.37662800000000 0.57199490000000 0.05922680000000 0.31161400000000 0.49962530000000 0.41030110000000 0.80018360000000 0.67002590000000 0.15996980000000 0.36639160000000 0.31430840000000 0.26991060000000 0.53149480000000 0.34410750000000 0.04891240000000 0.31698410000000 0.52431210000000 0.38043790000000 0.39587460000000 0.27397820000000 0.21156990000000 0.37141420000000 0.27070870000000 0.21497970000000 0.37353750000000 0.26102050000000 0.20786370000000 0.55129160000000 0.71411590000000 0.14707580000000 0.38742380000000 0.43726340000000 0.05483280000000 0.37351940000000 0.29783850000000 0.21031310000000 0.54859010000000 0.31744440000000 0.04195430000000 0.39359100000000 0.29322800000000 0.21789790000000 0.37077840000000 0.29889530000000 eigenvalues of H -0.00311226831 -0.000416948051 0.0120930329 0.0253533171 0.0289815599 0.0558777666 0.068293594 0.0762737496 0.0830358261 0.127346338 0.141794809 0.147185071 0.147913427 0.18176855 0.190101335 0.205701751 0.212937801 0.220971617 0.240192132 0.260831253 0.26495442 0.26984148 0.275924483 0.281778952 0.293236166 0.30043579 0.31608272 0.341567308 0.35027096 0.35480822 0.356783964 0.362853099 0.367990907 0.375719627 0.380822936 0.381795866 0.384173086 0.39329895 0.395505166 0.401137041 0.406688493 0.407419733 0.413317995 0.42919137 0.465260388 0.489173142 0.494357795 0.515761125 0.529525951 0.544649354 0.569699713 0.595987492 0.672068556 0.780583571 0.832681185 0.868225844 1.15485835 1.2204402 first 10 eigenvector componentes phi psi of H 1 -0.0447210448 0.00554606292 2 0.533747871 -0.0306849387 3 -0.253203989 -0.0195851513 4 -0.0453877838 0.00977881926 5 0.0642757352 -0.0094823398 6 -0.0370913006 -0.00491025717 7 -0.20494432 -0.0125777666 8 0.00892621001 -0.0113517222 9 -0.0766041796 0.0205332884 10 -0.249754957 -0.00176759195 det of Hessian 8.40140411E-38 grad 0.00000140000000 0.00005240000000 0.00002870000000 -0.00012980000000 0.00044090000000 0.00005300000000 0.00013630000000 -0.00017870000000 0.00018800000000 -0.00028020000000 0.00063790000000 -0.00000030000000 -0.00006470000000 -0.00117170000000 -0.00066140000000 0.00150080000000 0.00154330000000 0.00052720000000 -0.00583590000000 0.01354070000000 0.00067810000000 0.00049880000000 0.00166940000000 -0.00066800000000 0.00174570000000 -0.00515430000000 0.00020550000000 0.00097680000000 -0.00019480000000 0.00089700000000 -0.00310990000000 -0.01174760000000 0.00036300000000 0.00071820000000 -0.00015670000000 -0.00009320000000 -0.00028310000000 0.00087160000000 -0.00047740000000 0.00022980000000 -0.00090690000000 0.00065770000000 -0.00034220000000 0.00526390000000 0.00002230000000 0.00127310000000 -0.00146890000000 -0.00006640000000 -0.00016340000000 0.00062860000000 -0.00049140000000 0.00071480000000 0.00071470000000 0.00014260000000 -0.00013100000000 0.00045970000000 0.00074200000000 -0.00005860000000 gradcont 0.00004024825647 -0.00000601913089 -0.00009119436712 -0.00041566091301 0.00035500408015 0.00026503996349 -0.00021243223235 -0.00024563960375 -0.00008105714128 0.00007460844139 0.00001438786353 -0.00028286764261 0.00026709965755 0.00050502435018 0.00010881304714 0.00031606585249 0.00363051867071 -0.00138753121485 0.00042006167073 0.00148865764746 -0.00335033894834 0.00501912008985 -0.00471549140801 0.00515324536671 -0.00372382637442 -0.00544088434988 0.00073830687369 0.00011828562455 -0.00219135249600 -0.00368010133761 0.00182484103664 -0.00722110115938 -0.00294814052277 0.00286174069122 0.00413078975082 0.00113068376732 -0.00088576402907 0.00150814701787 0.00081986333322 -0.00269633065332 0.00560339395112 0.00471821529222 -0.00470255415556 -0.00283521131446 -0.00004234251686 -0.00095897918119 -0.00106596869939 0.00029509103195 -0.00019720086612 -0.00040883441601 -0.00078570425105 0.00100268710165 -0.00134821305543 0.00012298425620 0.00015137339174 -0.00018677225213 -0.00016819100942 0.00012794351502 full gradient norm 0.00975198605 projector by dyadic product rsel -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 Proj * rsel -4.34104385E-20 -1.53143557E-18 -5.19654713E-19 6.427286E-18 -5.69206141E-18 -8.26704157E-19 -5.06864516E-18 3.47622322E-18 7.58941521E-19 1.06726151E-17 -3.22414621E-17 -2.13791116E-18 3.14588037E-18 7.49183701E-17 2.62919027E-17 -8.07730619E-18 -4.52925458E-17 2.87991202E-20 1.15684372E-16 1.21701694E-17 -4.27582232E-18 1.38642353E-17 -1.23544838E-16 -9.87640416E-19 8.99887803E-18 -7.46744246E-18 -2.54448697E-18 -1.45350854E-17 -6.54248248E-18 1.00695277E-17 -2.25514052E-17 1.08149167E-16 -7.57586268E-18 8.12474003E-18 5.84791547E-18 -3.3627208E-19 2.09217138E-18 -3.22008045E-17 1.00153176E-17 -8.14506882E-18 5.09236208E-18 -1.45825192E-17 1.84964891E-16 -1.5460723E-16 -2.38524478E-18 -3.7947076E-17 4.89788331E-17 3.96750232E-18 6.864355E-18 -4.43709739E-17 -9.88910966E-19 -8.01293168E-19 -4.12809977E-17 -5.98344074E-18 1.90108075E-17 -2.06811564E-17 1.07878116E-17 0. Proj * grad 1.39403176E-05 -6.6106001E-05 -1.7699175E-05 0.000109302055 -0.0004831124 -6.1952911E-05 -0.000148992225 0.000192911411 -0.000216425242 0.000278471148 -0.000647900561 0.000196164975 8.20217156E-05 0.00135036687 0.000224782442 -0.000227464766 -0.000944908011 0.000434610655 0.00015649075 0.0158004652 0.000351842738 0.00120753695 -0.00217002723 -0.000713145143 0.0029223998 -0.00546927098 2.03213106E-05 0.000287500544 -0.000397535134 0.00148493189 -0.00436288673 -0.00581310372 -0.000204240365 0.0012037193 0.000199445019 -0.000147959387 -0.000181523428 -0.000456628636 0.000165291275 -0.000192181686 -0.000632476051 -0.000847974129 0.00528255044 -0.00472634399 -0.000201544669 -0.00233328633 0.0012122199 7.1334488E-05 1.23734513E-05 -0.000685625281 -0.000521705767 0.000681777164 -0.000859736871 -0.000127225833 0.000224518003 -0.000510711575 -0.000802758119 0. print rgeq leave out rgrad 0.00001394031757 -0.00006610600103 -0.00001769917500 0.00010930205498 -0.00048311239953 -0.00006195291105 -0.00014899222469 0.00019291141062 -0.00021642524160 0.00027847114769 -0.00064790056140 0.00019616497525 0.00008202171556 0.00135036686839 0.00022478244153 -0.00022746476628 -0.00094490801096 0.00043461065528 0.00015649075029 0.01580046522591 0.00035184273792 0.00120753694793 -0.00217002722901 -0.00071314514325 0.00292239979855 -0.00546927097627 0.00002032131057 0.00028750054430 -0.00039753513403 0.00148493188869 -0.00436288673042 -0.00581310371582 -0.00020424036470 0.00120371929521 0.00019944501896 -0.00014795938672 -0.00018152342769 -0.00045662863584 0.00016529127541 -0.00019218168619 -0.00063247605053 -0.00084797412944 0.00528255044023 -0.00472634399125 -0.00020154466860 -0.00233328632752 0.00121221989623 0.00007133448796 0.00001237345126 -0.00068562528122 -0.00052170576746 0.00068177716374 -0.00085973687077 -0.00012722583302 0.00022451800308 -0.00051071157454 -0.00080275811919 PES reduced grad norm 0.0204258149 tang from rgeq is -0.00010039271556 -0.00118016633547 0.00133541457315 0.00063418255824 0.00388730315006 0.00004458907199 0.00057075904654 -0.00155197702937 0.00017032691775 -0.00217384555295 -0.00019341524155 -0.00123559418355 0.00283218081268 -0.00079604771295 -0.00329618293340 -0.02366366097820 -0.00133457011928 0.00050764216342 0.00357994472890 0.18867277568622 0.00012807771636 0.00142640385098 -0.09173456970231 0.00090614709228 0.00430944255092 0.19750998937542 -0.00061215260347 0.00434428260199 0.03724498898066 -0.00060844169034 -0.01463504229067 0.19095484173687 0.00060224189564 -0.00728446281522 0.02628274080286 0.00029291036745 0.00894247087680 0.02832137767762 0.00193638545764 -0.00748369985147 0.02657062701714 -0.00051082185064 0.00081085160018 -0.09993865172521 0.00024644736258 -0.00054141154245 0.01138117667946 -0.00011996580116 -0.00048902308796 0.00136019266315 -0.00040467853937 0.00121144639266 0.01225902919838 -0.00012576201847 0.00063370377527 0.00087014803100 0.00036777308508 -0.00098661663748 test: rgeq*tang gives 5.74304882E-19 -4.02208301E-19 -1.88557971E-18 1.50983623E-18 -6.08519057E-18 -1.69280858E-19 -9.42549147E-19 1.68612496E-19 -1.42185068E-18 1.89957726E-18 -1.68199568E-18 2.88128845E-18 -2.30191791E-18 9.46580494E-18 -3.7714142E-19 -1.12153515E-17 -4.44692297E-19 4.11753304E-18 6.62972688E-18 8.19381557E-17 7.00072731E-18 2.58175642E-18 8.70485172E-18 2.11201048E-18 -2.39212692E-18 -2.62682387E-17 -2.49251356E-18 4.07022492E-18 -1.96589068E-18 4.24825733E-18 -2.30264848E-17 2.0542243E-17 -4.56339E-19 -4.53310858E-18 1.96739284E-18 -7.5485194E-19 -4.0954043E-18 -9.68116307E-18 -1.34572359E-18 -6.59801608E-18 -5.45184816E-18 -2.77996213E-18 2.30765656E-17 -5.95176171E-17 -1.08420217E-19 -1.58920322E-17 1.67322888E-17 1.58903381E-18 -1.16551734E-18 -1.81603864E-18 -3.94071491E-18 6.97870445E-18 -6.48933117E-18 -5.89534931E-19 1.71439469E-18 -6.45777919E-18 -6.78473391E-18 tang * gmat * told -4.6027138 tcov is 0.00050451291735 0.00240088874010 0.00437738493549 0.00181039138627 0.00775705867296 -0.00964169587408 -0.19950089350560 0.17589361807823 -0.18308730348281 0.34085927396998 -0.49532941227489 0.30513108488830 1.15126591410216 0.43795353664739 0.19421779764852 -1.86479331083957 -0.66942982284701 0.27737894318189 3.63420391468550 1.44434305060639 -0.02847781589430 0.13816782972514 -0.73097216939131 -0.11959472569961 -0.03791561470830 -0.04610128638858 -0.01396559214695 -0.11017398378954 -0.64567162273463 0.02526743482917 -1.05228820226279 1.38765797480534 -0.06112468107123 0.04147826269253 0.26580477881684 -0.05079105861035 0.08917932450977 -0.14321901181141 0.12157990626455 -0.11266022192422 0.08615989491994 -0.00641789486068 1.49550772661200 -3.35384858542337 0.05454940643063 -0.68376828180217 1.50557306199124 0.13358478653301 -0.03421759994762 -0.36854348759322 0.02825393572806 0.13155741518125 -0.41602454745764 -0.04652320796227 0.13987140445405 -0.16056304002210 -0.51161693331822 0.23670201261412 detK is 1.47370205E-35 dstep by linsolve dstep norm Chartesian whould be 0.032569501 dstep norm by gmat whould be 0.205422986 dstep is 0.00000127506586 -0.00003309182563 0.00004266716465 0.00003294368224 0.00003138692738 0.00000567277442 -0.00002293096164 -0.00001386730935 -0.00000339466551 -0.00004302933237 0.00004756971213 -0.00003058878711 0.00009778516697 -0.00007008589906 -0.00008102954581 -0.00052324791599 0.00048105066595 -0.00005076725897 -0.00003400187285 -0.01408132192898 0.00003212760532 -0.00002278264735 -0.00350983291423 0.00002084009215 0.00011541882611 0.00333373040968 -0.00000648839641 0.00023794866159 0.00092121339951 -0.00009182037322 -0.00019812954547 0.00331816894902 0.00000656387581 -0.00011995369462 0.00090741630179 0.00001320075579 0.00014795354923 0.00098097905218 0.00004232545186 -0.00017763031262 0.00096514255283 -0.00003954304645 0.00007102734664 -0.00375056014926 0.00001034319132 -0.00001726046614 0.00032746452266 -0.00000293869140 -0.00001110594744 0.00004158272517 -0.00000903791118 0.00002442190673 0.00041071404182 -0.00000511268204 0.00000360748195 0.00003178744901 0.00001510945535 -0.00000717380461 dstep phi & psi is -0.01408132192898 -0.00375056014926 point nach dstep addition in Bohr/radian 2.04534944984128 2.84892912236405 1.90409497241849 2.32401994690104 2.10548707342803 2.04375725301966 1.89578388434722 -0.92143854704548 2.04240683488307 1.97767594632912 -3.03813351006063 2.56061564718125 2.01610935131669 -2.03146733584320 2.77378960217921 2.22206864361013 3.12671325948838 2.89253602767590 1.80928025158062 2.86073374376954 2.33137569698588 2.06891648670414 1.19839870433993 2.04840891004109 1.90353939537214 -1.48644815531757 1.87879102534052 2.05293145116539 0.19447096982390 2.88535334309785 1.99510231492020 0.64092625587841 2.03349799993709 1.92375192182616 -1.17178345670809 2.04894993723791 1.91138764028642 -3.26011653239455 2.04706668104611 1.95402523983353 0.90375675975930 2.53945803162391 2.06648846430692 -1.88122251509816 2.74935069820384 2.14912191909060 3.08507068308925 2.04534681533395 1.92959142360548 2.10465202293983 1.87090202581051 2.07959234366247 -0.02114711219540 2.03513734934500 1.89637579335659 0.01623284195256 2.04767277080604 1.92932667603486 ketten-point nach dstep addition phi & psi { 163.907971, -107.786111 }, Nr j in vri2 is = 1 hypo |dstep| 0.205422986 rg 0.0204258149 smallest SVD of gmat(i,j) is 0.00687088004 Product of SVD of gmat(i,i) is 2.34914723E-14 vector of singular values 2.6625844879 2.1667058669 1.6548864419 0.7964096629 0.3268334644 7.3050599090 5.3257769348 4.4944344846 4.1994676723 3.8179933929 3.7201640369 3.4000705768 3.1810511219 3.0607946586 2.9239775872 2.7991999307 2.7528068891 2.6758431707 2.3650852789 2.0705381697 1.8859260652 1.7207277325 1.5539452418 1.4416975470 1.1499722408 0.9312427333 0.8942890258 0.8788022939 0.7051073716 0.6575897582 0.6269355846 0.5589779507 0.5074137432 0.4705445269 0.4503979521 0.4128120579 0.4148059363 0.3110864181 0.2982934829 0.2653385579 0.2560623882 0.2341846641 0.2497949081 0.2481632121 0.1993924417 0.1968789829 0.1848462114 0.1605557114 0.1661531878 0.1181480985 0.0992702694 0.0873858956 0.0710211233 0.0550824500 0.0345868142 0.0264034631 0.0068708800 0.0113634237 eps = 0.0003 r_selected = grad_vri -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 1 1.08235202830588 1.50758796465304 109.09660655676041 1.22981806534178 120.63552406126443 1.08150947425749 108.62041628342674 -52.79454023533875 1.08079486394515 113.31248584695997 -174.07222907216777 1.35501908471116 115.51455776212268 -116.39450546413532 1.46782585354567 127.31515605345000 179.14747490401942 1.53066373902308 103.66412317495745 163.90797109834537 1.23371055961686 118.54018377143710 68.66318846451452 1.08397102448918 109.06477433656397 -85.16720642443970 0.99421312930072 117.62430869260555 11.14236589503810 1.52686282704575 114.31094322720227 36.72236972541984 1.07608051277432 110.22286680464669 -67.13824709270183 1.08425732367580 109.51444565022065 -186.79091947398385 1.08326074768280 111.95740017176291 51.78144844174470 1.34382295970945 118.40106833443528 -107.78611127506089 1.45489334595418 123.13561657680124 176.76153100981543 1.08235063418502 110.55744561365263 120.58767919223951 0.99003845164685 119.15186532257289 -1.21164028707172 1.07694801889015 108.65433017178194 0.93007334058907 1.08358147648591 110.54227669510212 smallest SVD of gmat(i,j) is 0.00687088004 Product of SVD of gmat(i,i) is 2.34914723E-14 vector of singular values 2.6625844879 2.1667058669 1.6548864419 0.7964096629 0.3268334644 7.3050599090 5.3257769348 4.4944344846 4.1994676723 3.8179933929 3.7201640369 3.4000705768 3.1810511219 3.0607946586 2.9239775872 2.7991999307 2.7528068891 2.6758431707 2.3650852789 2.0705381697 1.8859260652 1.7207277325 1.5539452418 1.4416975470 1.1499722408 0.9312427333 0.8942890258 0.8788022939 0.7051073716 0.6575897582 0.6269355846 0.5589779507 0.5074137432 0.4705445269 0.4503979521 0.4128120579 0.4148059363 0.3110864181 0.2982934829 0.2653385579 0.2560623882 0.2341846641 0.2497949081 0.2481632121 0.1993924417 0.1968789829 0.1848462114 0.1605557114 0.1661531878 0.1181480985 0.0992702694 0.0873858956 0.0710211233 0.0550824500 0.0345868142 0.0264034631 0.0068708800 0.0113634237 kette( 1) angstroem,degree in Vri2 1 ch2 1.08235203 2 cc3 1.50758796 3 cch3 109.096607 4 oc4 1.22981807 5 occ4 120.635524 6 hc5 1.08150947 7 hcc5 108.620416 8 dih5 -52.7945402 9 hc6 1.08079486 10 hcc6 113.312486 11 dih6 -174.072229 12 nc7 1.35501908 13 ncc7 115.514558 14 dih7 -116.394505 15 cn8 1.46782585 16 cnc8 127.315156 17 dih8 179.147475 18 cc9 1.53066374 19 ccn9 103.664123 20 dih9 163.907971 21 oc10 1.23371056 22 occ10 118.540184 23 dih10 68.6631885 24 hc11 1.08397102 25 hcn11 109.064774 26 dih11 -85.1672064 27 hn12 0.994213129 28 hnc12 117.624309 29 dih12 11.1423659 30 cc13 1.52686283 31 ccn13 114.310943 32 dih13 36.7223697 33 hc14 1.07608051 34 hcc14 110.222867 35 dih14 -67.1382471 36 hc15 1.08425732 37 hcc15 109.514446 38 dih15 -186.790919 39 hc16 1.08326075 40 hcc16 111.9574 41 dih16 51.7814484 42 nc17 1.34382296 43 ncc17 118.401068 44 dih17 -107.786111 45 cn18 1.45489335 46 cnc18 123.135617 47 dih18 176.761531 48 hc19 1.08235063 49 hcn19 110.557446 50 dih19 120.587679 51 hn20 0.990038452 52 hnc20 119.151865 53 dih20 -1.21164029 54 hc21 1.07694802 55 hcn21 108.65433 56 dih21 0.930073341 57 hc22 1.08358148 58 hcn22 110.542277 r_selected = grad_vri -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 Energy -492.626754 at iter 0kete( 1) iterNT= 2 Diag of Hessian 0.37856570000000 0.33011770000000 0.25599070000000 0.81578120000000 0.64755940000000 0.38069220000000 0.25795640000000 0.20284290000000 0.37969070000000 0.27347260000000 0.19412480000000 0.52036620000000 0.69428510000000 0.13694530000000 0.37656620000000 0.57023690000000 0.05973730000000 0.31289970000000 0.50251090000000 0.42290450000000 0.80055420000000 0.66914010000000 0.15958120000000 0.36664040000000 0.31437840000000 0.26657770000000 0.53155750000000 0.34323300000000 0.04929190000000 0.31763660000000 0.52473670000000 0.39582580000000 0.39585550000000 0.27420780000000 0.21191490000000 0.37139470000000 0.27085470000000 0.21567560000000 0.37343840000000 0.26100340000000 0.20896640000000 0.55100230000000 0.72640460000000 0.14794290000000 0.38745230000000 0.43717050000000 0.05480360000000 0.37351930000000 0.29783040000000 0.21030590000000 0.54879270000000 0.31838910000000 0.04216790000000 0.39359640000000 0.29321820000000 0.21790930000000 0.37075960000000 0.29891800000000 eigenvalues of H -0.00321036006 -0.000136546556 0.0129325862 0.0254023378 0.0290303602 0.0561118805 0.068906054 0.0762876537 0.0830286398 0.127283554 0.141788256 0.147269334 0.148369547 0.181805548 0.190387292 0.206041767 0.213174802 0.220964935 0.240208706 0.26115204 0.265165805 0.270298519 0.275920374 0.281761739 0.294679159 0.30084004 0.317097008 0.341742561 0.350431898 0.354802607 0.356790268 0.363009685 0.368114781 0.375676732 0.380835846 0.381787725 0.384233064 0.393303496 0.395506543 0.401305686 0.406667227 0.407700059 0.413332768 0.429080132 0.465167312 0.488535692 0.494334692 0.512691247 0.529469572 0.544885925 0.570924006 0.596258958 0.672719876 0.784776151 0.833617021 0.882172368 1.16020272 1.23325665 first 10 eigenvector componentes phi psi of H 1 -0.0476802859 0.00551166801 2 0.563928715 -0.0302993811 3 -0.269214145 -0.0192256888 4 -0.048317223 0.00923237942 5 0.0688724238 -0.00983784251 6 -0.0396640726 -0.00505773179 7 -0.219085513 -0.012409291 8 0.00858858408 -0.0112209198 9 -0.0812191852 0.0205912699 10 -0.263879135 -0.00170779332 det of Hessian 3.26838673E-38 grad -0.00000030000000 0.00005340000000 0.00002470000000 -0.00011760000000 0.00044150000000 0.00005540000000 0.00013590000000 -0.00017950000000 0.00018890000000 -0.00027510000000 0.00063570000000 -0.00003610000000 -0.00004580000000 -0.00119390000000 -0.00054550000000 0.00113470000000 0.00139740000000 0.00021080000000 -0.00433980000000 0.00632940000000 0.00042430000000 0.00007660000000 0.00176430000000 -0.00036650000000 0.00064540000000 -0.00258610000000 0.00014780000000 0.00066550000000 -0.00005240000000 0.00024640000000 -0.00118130000000 -0.00733760000000 0.00032300000000 0.00024500000000 -0.00016920000000 -0.00003200000000 -0.00018460000000 0.00075170000000 -0.00039470000000 0.00019680000000 -0.00050450000000 0.00067730000000 -0.00158680000000 0.00506130000000 0.00006510000000 0.00149860000000 -0.00137930000000 -0.00006730000000 -0.00012190000000 0.00063360000000 -0.00023380000000 0.00035050000000 0.00073680000000 0.00013540000000 -0.00015390000000 0.00046670000000 0.00074940000000 -0.00005460000000 gradcont 0.00003793280052 -0.00000804485370 -0.00009292647093 -0.00039248190660 0.00035183142568 0.00027740437357 -0.00021254872834 -0.00025325759765 -0.00008660999856 0.00007275155345 0.00001144065975 -0.00025885331780 0.00022611757750 0.00039592254579 0.00002373943200 0.00043399900105 0.00221611582805 -0.00104128865757 0.00038717309294 0.00040600188933 -0.00193754025579 0.00283432585955 -0.00252438279509 0.00289159102046 -0.00240507371511 -0.00330902134518 0.00060574059359 0.00004268727394 -0.00189705826255 -0.00219112996893 0.00098424965352 -0.00460372199365 -0.00129214485904 0.00162606196025 0.00251471589222 0.00063379774165 -0.00042061347104 0.00123455442294 0.00033009608397 -0.00135817996998 0.00329380126920 0.00280208281623 -0.00269577221342 -0.00176291493331 -0.00004757638157 -0.00056423055858 -0.00060223756967 0.00019196736434 -0.00015433098189 -0.00016644283273 -0.00044312312492 0.00055661943605 -0.00055838480570 0.00019316921954 0.00005504590252 0.00007180546485 -0.00017987660347 0.00014088720318 full gradient norm 0.0057069095 projector by dyadic product rsel -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 Proj * rsel -5.33630757E-20 1.60258634E-18 3.03237795E-19 -3.95733793E-18 1.16416208E-17 6.18334051E-19 3.83197705E-18 -5.20755856E-18 -8.30769915E-18 -8.84302397E-18 2.37169225E-17 -2.73761049E-18 -3.15604476E-18 -3.35831623E-17 7.86046575E-19 6.41305585E-17 2.22532496E-17 3.52365706E-19 -2.73761049E-17 -2.55329612E-17 4.83825219E-18 -1.72388145E-17 7.36715376E-17 8.38139101E-19 -1.98137947E-17 8.02987234E-18 2.43945489E-18 1.95698492E-17 2.22939072E-18 -7.11507676E-18 4.17417836E-18 -1.03595518E-16 1.38981166E-17 -4.28937484E-18 -4.67901E-18 7.34377565E-19 -2.23447291E-18 2.23074597E-17 -1.24276674E-17 1.53821183E-18 -7.55553389E-19 1.99222149E-17 -2.20526722E-16 2.03287907E-16 5.90551371E-18 4.20128342E-17 -9.27534959E-17 -3.53551552E-18 -6.34935897E-18 2.40015256E-17 1.8973538E-19 7.03037346E-20 1.31188463E-17 -2.77826807E-19 -3.92345661E-18 2.36898175E-17 5.19603891E-17 0. Proj * grad 8.95204421E-06 -3.40318178E-05 -9.53256359E-06 5.8805643E-05 -0.000240221458 -2.94104053E-05 -7.45840059E-05 9.46689102E-05 -0.000109478426 0.00013707857 -0.000312942933 0.000108848693 6.24489173E-05 0.000666840292 0.000108311124 -0.000140385893 -0.000438359773 0.000142489074 8.12893274E-05 0.00799661837 0.00018359265 0.000599494699 -0.00106836754 -0.000399807359 0.00151355015 -0.00281848051 1.11781471E-05 0.00015694597 -0.000201974715 0.000680166673 -0.00210573342 -0.00295922428 -9.55007999E-05 0.000603208312 9.35580557E-05 -7.24005931E-05 -0.000109658442 -0.000228245683 7.94672659E-05 -0.000114531288 -0.000302034432 -0.000433562109 0.00256305023 -0.00230934102 -0.000100048989 -0.00116213372 0.000598787053 3.43182856E-05 7.78281972E-06 -0.000336014234 -0.000256159107 0.000326136284 -0.000424794151 -6.36731513E-05 0.000108395453 -0.000249254021 -0.000390297646 0. print rgeq leave out rgrad 0.00000895204421 -0.00003403181782 -0.00000953256359 0.00005880564300 -0.00024022145779 -0.00002941040529 -0.00007458400586 0.00009466891019 -0.00010947842588 0.00013707856971 -0.00031294293335 0.00010884869268 0.00006244891730 0.00066684029206 0.00010831112442 -0.00014038589335 -0.00043835977268 0.00014248907356 0.00008128932739 0.00799661836726 0.00018359264971 0.00059949469880 -0.00106836753668 -0.00039980735917 0.00151355014869 -0.00281848051049 0.00001117814711 0.00015694596973 -0.00020197471478 0.00068016667287 -0.00210573341766 -0.00295922427673 -0.00009550079992 0.00060320831180 0.00009355805566 -0.00007240059307 -0.00010965844187 -0.00022824568294 0.00007946726594 -0.00011453128778 -0.00030203443246 -0.00043356210856 0.00256305023120 -0.00230934102263 -0.00010004898921 -0.00116213371505 0.00059878705283 0.00003431828561 0.00000778281972 -0.00033601423357 -0.00025615910685 0.00032613628357 -0.00042479415100 -0.00006367315133 0.00010839545345 -0.00024925402138 -0.00039029764636 PES reduced grad norm 0.0102751991 tang from rgeq is -0.00012465165458 -0.00161305725547 0.00154878689738 0.00022739927819 0.00550024181305 0.00002657119093 0.00089149086140 -0.00188565697452 0.00025947237501 -0.00249275366860 -0.00036803635974 -0.00037093449777 0.00435504883206 -0.00051287796067 -0.00289100900391 -0.03336664080943 -0.00925775488245 -0.00017011718014 0.00644090014835 0.25121811533901 -0.00088126886469 0.00464866905173 -0.03483110423520 0.00027485618430 0.00606518225472 0.26347302527951 -0.00101768209571 0.00254882248453 0.05023588578980 0.00031721276203 -0.01983170143092 0.25714610419674 0.00084699706604 -0.00886737191814 0.01434337039842 0.00012722783175 0.01079375064752 0.01536886853942 0.00239748515820 -0.00869637960874 0.01434480234206 0.00076977744469 -0.00268035392497 -0.03849959582004 -0.00004566665837 0.00012047463659 0.00736421543438 -0.00005370485825 -0.00037442804205 0.00125991753848 -0.00039117346420 0.00052938700258 0.00462229302136 -0.00002353662931 0.00074062862747 0.00095079450243 0.00038035735056 -0.00064063566876 test: rgeq*tang gives -6.47930574E-20 -2.7864737E-19 7.29449223E-20 7.24583747E-19 -7.01247989E-18 5.10975934E-19 -3.94846394E-19 -2.33463456E-20 2.42079369E-19 8.99046064E-19 -3.84118854E-18 2.50605285E-18 -1.4716099E-17 4.94593126E-18 9.72605582E-19 5.03980898E-17 1.91429446E-19 -2.11665063E-17 8.41484881E-18 -7.51271637E-17 -8.9620321E-18 -9.04207671E-18 5.59020569E-18 -3.24098628E-18 -2.62409219E-17 -8.82552745E-18 -1.18081422E-17 1.12540371E-17 3.68740573E-18 2.73263417E-18 3.90613479E-17 4.82838426E-17 -2.52746691E-18 1.35699972E-18 -4.23558825E-18 5.04602673E-18 -7.47473489E-18 -4.10980386E-18 -1.86749589E-18 4.71306337E-18 -2.33172289E-19 2.16416918E-18 -4.16367516E-17 -9.45881692E-18 2.23616698E-19 -1.50966682E-17 4.37069001E-19 2.23616698E-19 -2.92395773E-18 -1.66018458E-18 3.28458201E-18 -4.87763923E-18 4.48398066E-19 -1.86347248E-19 5.52265482E-19 1.42301535E-19 -6.05628557E-19 tang * gmat * told -4.03598223 tcov is 0.00058846278838 0.00304993586020 0.00552388652483 0.00211250571899 0.01051190800258 0.02358412561841 -0.29313826397959 0.10076079039127 -0.19798625178610 0.40078280357550 -0.48633767661519 0.29711769325616 1.20288525259948 0.54485773342733 0.18866115548425 -1.95824975339101 -0.16426995799465 0.25462328995078 3.53605610521100 1.91880762019299 -0.01701635294501 0.10920403721601 -0.43664010472688 -0.11059306306638 -0.11247662464053 -0.01015800940134 -0.01878455305974 -0.09661734921127 -0.85233250606816 0.02422794816881 -0.83495057977019 1.29184794669973 -0.05718902058489 0.03768409827672 0.25439602826169 -0.03899050568695 0.07332090898668 -0.09779911729159 0.10673556466002 -0.09467489061175 0.12307307711360 -0.04046371683749 1.44653214477761 -2.48918908366615 0.04899653584775 -0.66165260138308 1.57972336615184 0.10227055624199 -0.03272194030833 -0.23548857788577 0.01245599408791 0.11219016196826 -0.23279379955064 -0.02307205537241 0.11071732800048 -0.03437404459175 -0.48524885818177 0.24509869001798 detK is 5.77501496E-36 dstep by linsolve dstep norm Chartesian whould be 0.0346697513 dstep norm by gmat whould be 0.134388519 dstep is -0.00000125607765 0.00004008937359 0.00004435123218 0.00012106430020 -0.00018678486895 0.00000923630428 -0.00006731218013 0.00000303416172 -0.00000724631082 -0.00004197952747 0.00007375559085 -0.00023366436599 -0.00019880481939 -0.00016917339746 -0.00017093414326 0.00097149182945 0.00197935269863 0.00049755815330 -0.00067485278113 -0.02245295280357 0.00023186862091 -0.00083973534000 -0.01668888433436 0.00035040526036 -0.00029208169113 -0.00449332853966 0.00006609236431 0.00056144039995 -0.00060017616687 0.00015017851824 0.00000542478763 -0.00545734396562 -0.00003079377152 -0.00023806136947 0.00358966816276 0.00004950218674 0.00014761041128 0.00409840363770 -0.00005911580125 -0.00000049308261 0.00353512520544 -0.00027110979273 0.00110699803785 -0.01772084489221 0.00009361622990 -0.00014296491511 0.00071637857987 -0.00002042708696 -0.00006023456815 0.00014780339901 -0.00005533824416 0.00027925090923 0.00190775889106 -0.00002865499248 0.00003855509129 0.00006728084890 0.00002587152417 -0.00015922382702 dstep phi & psi is -0.02245295280357 -0.01772084489221 point nach dstep addition in Bohr/radian 2.04534819376362 2.84896921173763 1.90413932365067 2.32414101120124 2.10530028855908 2.04376648932393 1.89571657216709 -0.92143551288376 2.04239958857225 1.97763396680165 -3.03805975446977 2.56038198281525 2.01591054649730 -2.03163650924066 2.77361866803595 2.22304013543958 3.12869261218702 2.89303358582919 1.80860539879948 2.83828079096597 2.33160756560680 2.06807675136414 1.18170982000557 2.04875931530146 1.90324731368101 -1.49094148385723 1.87885711770483 2.05349289156534 0.19387079365703 2.88550352161609 1.99510773970782 0.63546891191279 2.03346720616557 1.92351386045669 -1.16819378854534 2.04899943942466 1.91153525069770 -3.25601812875685 2.04700756524487 1.95402474675092 0.90729188496474 2.53918692183117 2.06759546234477 -1.89894335999037 2.74944431443373 2.14897895417550 3.08578706166912 2.04532638824700 1.92953118903733 2.10479982633884 1.87084668756636 2.07987159457170 -0.01923935330433 2.03510869435252 1.89641434844787 0.01630012280146 2.04769864233022 1.92916745220783 ketten-point nach dstep addition phi & psi { 162.621512, -108.801441 }, Nr j in vri2 is = 1 hypo |dstep| 0.134388519 rg 0.0102751991 smallest SVD of gmat(i,j) is 0.00687114223 Product of SVD of gmat(i,i) is 2.20990682E-14 vector of singular values 2.6624670213 2.1667152362 1.6549808068 0.7963472410 0.3268116313 7.3185422718 5.3259328181 4.4925691004 4.1979266467 3.8162091227 3.7222509043 3.3999531872 3.1797336359 3.0613696566 2.9247393002 2.7978187889 2.7522222788 2.6763881714 2.3635512151 2.0702847233 1.8846429814 1.7212264169 1.5536407745 1.4419495960 1.1500001416 0.9312918225 0.8790917769 0.8935409752 0.7056999782 0.6573133344 0.6261053690 0.5591779883 0.5073724717 0.4704183670 0.4497832338 0.4131699585 0.4146868905 0.3110870625 0.2982318936 0.2653410182 0.2560241833 0.2341306282 0.2496708531 0.2480328468 0.1993997162 0.1969836888 0.1785101432 0.1604410078 0.1653237044 0.1184453760 0.0993814068 0.0870673777 0.0706547966 0.0547272208 0.0344404523 0.0263663503 0.0068711422 0.0113695484 eps = 0.0003 r_selected = grad_vri -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 1 1.08235136361839 1.50760917903028 109.09914769520030 1.22988212979340 120.62482207651385 1.08151436189792 108.61655957956553 -52.79436639067652 1.08079102936363 113.31008059719119 -174.06800318806376 1.35489543488668 115.50316708493662 -116.40419838589088 1.46773539911664 127.37081843553999 179.26088346069741 1.53092703538863 103.62545695850631 162.62151165512913 1.23383325917422 118.49207048017452 67.70698581996652 1.08415645091805 109.04803928825950 -85.42465518772219 0.99424810386439 117.65647685821986 11.10797833344575 1.52694229807396 114.31125404464048 36.40968694641657 1.07606421741654 110.20922689280538 -66.93257425553013 1.08428351909792 109.52290310386449 -186.55609824098357 1.08322946495632 111.95737192021016 51.98399619763596 1.34367949462377 118.46449465042485 -108.80144090465565 1.45494288551639 123.12742529048363 176.80257647929352 1.08233982463900 110.55399442708993 120.59614770326630 0.99000916791697 119.16786522122086 -1.10233375343841 1.07693285532520 108.65653921580848 0.93392824930302 1.08359516710326 110.53315384174513 smallest SVD of gmat(i,j) is 0.00687114223 Product of SVD of gmat(i,i) is 2.20990682E-14 vector of singular values 2.6624670213 2.1667152362 1.6549808068 0.7963472410 0.3268116313 7.3185422718 5.3259328181 4.4925691004 4.1979266467 3.8162091227 3.7222509043 3.3999531872 3.1797336359 3.0613696566 2.9247393002 2.7978187889 2.7522222788 2.6763881714 2.3635512151 2.0702847233 1.8846429814 1.7212264169 1.5536407745 1.4419495960 1.1500001416 0.9312918225 0.8790917769 0.8935409752 0.7056999782 0.6573133344 0.6261053690 0.5591779883 0.5073724717 0.4704183670 0.4497832338 0.4131699585 0.4146868905 0.3110870625 0.2982318936 0.2653410182 0.2560241833 0.2341306282 0.2496708531 0.2480328468 0.1993997162 0.1969836888 0.1785101432 0.1604410078 0.1653237044 0.1184453760 0.0993814068 0.0870673777 0.0706547966 0.0547272208 0.0344404523 0.0263663503 0.0068711422 0.0113695484 kette( 1) angstroem,degree in Vri2 1 ch2 1.08235136 2 cc3 1.50760918 3 cch3 109.099148 4 oc4 1.22988213 5 occ4 120.624822 6 hc5 1.08151436 7 hcc5 108.61656 8 dih5 -52.7943664 9 hc6 1.08079103 10 hcc6 113.310081 11 dih6 -174.068003 12 nc7 1.35489543 13 ncc7 115.503167 14 dih7 -116.404198 15 cn8 1.4677354 16 cnc8 127.370818 17 dih8 179.260883 18 cc9 1.53092704 19 ccn9 103.625457 20 dih9 162.621512 21 oc10 1.23383326 22 occ10 118.49207 23 dih10 67.7069858 24 hc11 1.08415645 25 hcn11 109.048039 26 dih11 -85.4246552 27 hn12 0.994248104 28 hnc12 117.656477 29 dih12 11.1079783 30 cc13 1.5269423 31 ccn13 114.311254 32 dih13 36.4096869 33 hc14 1.07606422 34 hcc14 110.209227 35 dih14 -66.9325743 36 hc15 1.08428352 37 hcc15 109.522903 38 dih15 -186.556098 39 hc16 1.08322946 40 hcc16 111.957372 41 dih16 51.9839962 42 nc17 1.34367949 43 ncc17 118.464495 44 dih17 -108.801441 45 cn18 1.45494289 46 cnc18 123.127425 47 dih18 176.802576 48 hc19 1.08233982 49 hcn19 110.553994 50 dih19 120.596148 51 hn20 0.990009168 52 hnc20 119.167865 53 dih20 -1.10233375 54 hc21 1.07693286 55 hcn21 108.656539 56 dih21 0.933928249 57 hc22 1.08359517 58 hcn22 110.533154 r_selected = grad_vri -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 Energy -492.626892 at iter 0kete( 1) iterNT= 3 Diag of Hessian 0.37855980000000 0.33010620000000 0.25597710000000 0.81545260000000 0.64801940000000 0.38068140000000 0.25795110000000 0.20284430000000 0.37971000000000 0.27350370000000 0.19417510000000 0.52070850000000 0.69461130000000 0.13689620000000 0.37671360000000 0.57046650000000 0.06045740000000 0.31392280000000 0.50904730000000 0.43619820000000 0.80026130000000 0.66936880000000 0.16006140000000 0.36645250000000 0.31443380000000 0.26339010000000 0.53150440000000 0.34241880000000 0.05017260000000 0.31803820000000 0.52758860000000 0.41092260000000 0.39588200000000 0.27452100000000 0.21216220000000 0.37129590000000 0.27093230000000 0.21664540000000 0.37349940000000 0.26095940000000 0.21009120000000 0.55098190000000 0.73977860000000 0.14898370000000 0.38741030000000 0.43732270000000 0.05488390000000 0.37354370000000 0.29780900000000 0.21029970000000 0.54907900000000 0.31937360000000 0.04245790000000 0.39363780000000 0.29318580000000 0.21790840000000 0.37073850000000 0.29896700000000 eigenvalues of H -0.00323843884 0.000324556792 0.014021966 0.0254780039 0.0291399201 0.0565742752 0.0703201425 0.0763393975 0.0830297995 0.127175887 0.141795023 0.147299894 0.148808892 0.181847046 0.190559303 0.206431726 0.213354006 0.221023201 0.240152114 0.261482196 0.265375291 0.270938359 0.275917479 0.281784805 0.295222473 0.301775968 0.319004966 0.342094461 0.350579758 0.354838784 0.356794536 0.363249621 0.36820325 0.375466993 0.380868533 0.381775585 0.384297578 0.393326936 0.395513781 0.401506611 0.406637287 0.407946286 0.413368789 0.429108119 0.465169386 0.488130831 0.494291824 0.510211666 0.529289682 0.545150848 0.571394522 0.596597772 0.674489143 0.788569174 0.834078128 0.898084244 1.16578599 1.25420753 first 10 eigenvector componentes phi psi of H 1 -0.0512034531 -0.00531262726 2 0.600000669 0.0296706153 3 -0.288398654 0.0187714332 4 -0.051959251 -0.00867181464 5 0.0743728816 0.0100950868 6 -0.0427345069 0.0053571105 7 -0.236342952 0.0120456772 8 0.00812098183 0.0111686962 9 -0.0867414134 -0.0206278403 10 -0.280541529 0.00133431942 det of Hessian -9.43111286E-38 grad -0.00000330000000 0.00005300000000 0.00001960000000 -0.00010670000000 0.00045190000000 0.00005850000000 0.00013690000000 -0.00018190000000 0.00019250000000 -0.00027380000000 0.00063720000000 -0.00007980000000 -0.00002800000000 -0.00122860000000 -0.00043060000000 0.00074630000000 0.00123890000000 -0.00003250000000 -0.00289300000000 -0.00119410000000 0.00015410000000 -0.00035540000000 0.00187410000000 0.00000520000000 -0.00055540000000 0.00012150000000 0.00009070000000 0.00033840000000 0.00011310000000 -0.00034430000000 0.00069210000000 -0.00280800000000 0.00027810000000 -0.00024610000000 -0.00017600000000 0.00002890000000 -0.00006640000000 0.00063720000000 -0.00031200000000 0.00019470000000 -0.00011850000000 0.00070400000000 -0.00279000000000 0.00492050000000 0.00011080000000 0.00174120000000 -0.00131020000000 -0.00007120000000 -0.00008010000000 0.00064360000000 0.00002140000000 -0.00000810000000 0.00076900000000 0.00012810000000 -0.00017560000000 0.00047980000000 0.00076690000000 -0.00006310000000 gradcont 0.00003526357340 -0.00001493857126 -0.00009629632072 -0.00037429864417 0.00035706963384 0.00029247654446 -0.00021349392239 -0.00026511006417 -0.00009146357930 0.00006883485505 0.00000732087226 -0.00027833568770 0.00019736272469 0.00027779184876 -0.00005570370891 0.00063110717008 0.00073374440696 -0.00065923947251 0.00037319651480 -0.00075057467721 -0.00049160393738 0.00052165741455 -0.00017870248321 0.00058906207125 -0.00104469698528 -0.00097320100554 0.00052018341838 -0.00004168012580 -0.00158508983261 -0.00045894788368 0.00001119455971 -0.00191707399034 0.00040567258252 0.00034229792674 0.00086070970328 0.00011798690709 -0.00000287349717 0.00100620962313 -0.00023541294535 0.00001937241171 0.00095593137240 0.00077514243287 -0.00060058489674 -0.00063620914380 -0.00006156928905 -0.00016688370273 -0.00009169498957 0.00008313542365 -0.00011105191834 0.00010120135630 -0.00008964952222 0.00010543440864 0.00030030165494 0.00025790734821 -0.00004438515291 0.00035106924436 -0.00019466581566 0.00014624445129 full gradient norm 0.00247757404 projector by dyadic product rsel -0.00060000000000 0.00567000000000 0.00222000000000 -0.01144000000000 0.04421000000000 0.00550000000000 0.01365000000000 -0.01778000000000 0.01935000000000 -0.02673000000000 0.06152000000000 -0.00940000000000 -0.00702000000000 -0.12067000000000 -0.04240000000000 0.08269000000000 0.11905000000000 0.00443000000000 -0.28671000000000 -0.10812000000000 0.01561000000000 -0.03391000000000 0.18370000000000 0.00216000000000 -0.05630000000000 0.01507000000000 0.00886000000000 0.03298000000000 0.00970000000000 -0.02813000000000 0.05995000000000 -0.28394000000000 0.02714000000000 -0.02323000000000 -0.01704000000000 0.00262000000000 -0.00486000000000 0.06355000000000 -0.03075000000000 0.02019000000000 -0.01313000000000 0.07204000000000 -0.26912000000000 0.47799000000000 0.01071000000000 0.17255000000000 -0.12828000000000 -0.00659000000000 -0.00841000000000 0.06288000000000 0.00145000000000 0.00158000000000 0.07533000000000 0.01291000000000 -0.01701000000000 0.04643000000000 0.07391000000000 -0.00636000000000 Proj * rsel -4.23516474E-21 -1.70423029E-18 2.71897576E-19 -4.13690891E-18 5.81403415E-18 4.26904605E-19 4.42490012E-18 -9.49354527E-18 4.7433845E-19 3.2187252E-18 1.05032085E-17 1.51449491E-18 -2.44114895E-18 1.79164409E-17 -7.02020907E-18 -1.10046521E-17 3.27158006E-17 9.47829868E-19 -2.6454533E-17 1.62901376E-17 3.56092651E-18 1.81603864E-18 7.64362532E-18 4.84079329E-19 -9.77137208E-18 -1.72794721E-18 1.6093626E-19 7.12185302E-18 1.55854062E-19 -6.07153217E-18 -1.93801138E-18 -3.07913417E-17 8.19927893E-19 -3.30004036E-18 3.07642366E-18 4.63327022E-19 -8.24163058E-19 1.21566169E-17 -8.06375366E-19 8.53809211E-18 1.35186458E-18 7.45388994E-18 -3.0466081E-17 -7.42678488E-17 1.92445886E-18 2.66713734E-17 -3.69712941E-17 -3.04931861E-20 -1.3857459E-18 -1.8458542E-17 -4.91702626E-19 3.49401091E-19 2.43945489E-19 1.07403778E-18 -9.4969334E-18 4.43167638E-18 5.30716963E-17 0. Proj * grad 2.70392898E-06 -3.73712889E-06 -2.61453724E-06 7.77491261E-06 9.51049944E-06 3.46398432E-06 3.10615639E-07 -3.98357114E-06 -1.1267097E-06 -6.32496381E-06 2.15971483E-05 1.42615541E-05 4.22459691E-05 -2.11098161E-05 -6.32235188E-06 -8.11414793E-05 4.76204243E-05 -7.6829009E-05 -2.40225355E-05 -0.000112191997 -2.10221904E-06 -1.6077947E-05 3.58970764E-05 -1.64141443E-05 7.96866956E-06 -2.9298683E-05 2.04198202E-06 8.38403691E-06 1.60364814E-05 -6.28157962E-05 9.22074291E-05 3.32593257E-05 6.52227901E-06 -1.36478829E-05 -5.48841689E-06 2.68284344E-06 -1.77681752E-05 1.28385523E-06 -4.29863963E-06 -7.33221027E-06 1.28859792E-05 -1.68717399E-05 -9.70377202E-05 0.000137469976 3.62986766E-06 1.457009E-05 -2.65599835E-05 -5.25684667E-06 4.05507124E-06 1.43882426E-05 6.89050496E-06 -2.39103463E-05 1.52067162E-05 -1.08453861E-06 -5.38861334E-06 1.51959622E-05 2.73160148E-05 0. print rgeq leave out rgrad 0.00000270392898 -0.00000373712889 -0.00000261453724 0.00000777491261 0.00000951049944 0.00000346398432 0.00000031061564 -0.00000398357114 -0.00000112670970 -0.00000632496381 0.00002159714829 0.00001426155407 0.00004224596910 -0.00002110981606 -0.00000632235188 -0.00008114147932 0.00004762042431 -0.00007682900899 -0.00002402253553 -0.00011219199728 -0.00000210221904 -0.00001607794698 0.00003589707641 -0.00001641414434 0.00000796866956 -0.00002929868295 0.00000204198202 0.00000838403691 0.00001603648144 -0.00006281579619 0.00009220742913 0.00003325932567 0.00000652227901 -0.00001364788288 -0.00000548841689 0.00000268284344 -0.00001776817524 0.00000128385523 -0.00000429863963 -0.00000733221027 0.00001288597924 -0.00001687173988 -0.00009703772021 0.00013746997579 0.00000362986766 0.00001457009001 -0.00002655998346 -0.00000525684667 0.00000405507124 0.00001438824259 0.00000689050496 -0.00002391034632 0.00001520671620 -0.00000108453861 -0.00000538861334 0.00001519596221 0.00002731601479 PES reduced grad norm 0.000283189031 tang from rgeq is 0.00009131629033 0.00087905600613 -0.00142256256435 -0.00092137949824 -0.00257642786745 -0.00007925667656 -0.00012606104496 0.00128374730750 -0.00012344012677 0.00199160167485 -0.00025624284097 0.00168055290121 -0.00182704588630 0.00149417062496 0.00339089079288 0.01691885267919 -0.00771013030323 -0.00070213495880 -0.00119696576591 -0.14159194168287 -0.00083446344644 0.00059980266511 0.12460690239922 -0.00168930119981 -0.00342742911599 -0.14959315968656 0.00026929566667 -0.00562851346289 -0.03113372003846 0.00056964551126 0.01237974550396 -0.14304714038670 -0.00037617479673 0.00635468591957 -0.03792163985836 -0.00042865189879 -0.00769487506610 -0.04110537348241 -0.00156718252786 0.00682173697316 -0.03869459801152 0.00126675866836 -0.00296144073991 0.13359861357013 -0.00038583632934 0.00048304627275 -0.00965351882566 0.00017222400942 0.00051750127534 -0.00165402741059 0.00048714332604 -0.00129652118684 -0.01496313965532 0.00017131107438 -0.00066006348269 -0.00102250150153 -0.00045429468126 0.00130931865652 test: rgeq*tang gives -6.15918684E-20 -1.26035856E-19 1.02684547E-18 7.09601852E-19 -3.19543179E-19 1.22885952E-20 -1.90048054E-19 5.10337351E-20 3.97073164E-19 -9.2718344E-19 2.01943243E-18 3.88152848E-19 -3.98572677E-18 -5.27765054E-18 2.85640686E-18 -7.33467005E-18 -1.55070557E-18 -6.78536918E-18 4.49435682E-18 -2.21312768E-17 -1.12206455E-17 1.27393755E-18 -1.63890618E-17 9.6621313E-18 1.59951584E-18 1.93130129E-17 -3.08587338E-18 -2.43339331E-18 2.02507711E-18 1.08164784E-18 1.20469261E-18 5.3295313E-18 -2.67778878E-18 -9.84146406E-19 9.70885046E-18 1.90420947E-18 -3.00379059E-19 4.49689792E-18 -5.51947844E-19 9.77528961E-19 -6.07428502E-18 2.74099862E-18 -5.96650008E-18 5.52604295E-18 4.25549353E-18 5.95802975E-18 -8.44322442E-18 2.54618104E-18 -8.87690529E-19 1.85669622E-18 1.95675199E-18 -2.18958017E-18 2.03287907E-19 7.04731412E-19 -1.82959117E-19 1.16551734E-18 2.33272874E-18 tang * gmat * told 4.70834181 tcov is -0.00051013684610 -0.00198191645324 -0.00387218576099 -0.00156214101291 -0.00564812078200 0.03034271537061 0.13721005374080 -0.19808494607146 0.16097725190472 -0.28505413217077 0.47646085617743 -0.27324202239714 -0.99526094555149 -0.36627660944226 -0.17353600323176 1.60688804921023 0.92191040327241 -0.27006129891529 -3.44261237545239 -1.08472703117116 0.03313876873319 -0.16089143710525 0.88217029793199 0.11825114545652 -0.02384415972259 0.05793285012362 0.01037114707618 0.10162530065173 0.48648611843001 -0.04034573943395 1.27223596032802 -1.41887613500061 0.05686865409411 -0.04284760758015 -0.29705851785110 0.06092564551578 -0.12218285183448 0.14481607057774 -0.13077980934611 0.12565497306866 -0.06652638066501 -0.00683323796528 -1.39906622568974 3.74868373780512 -0.04011998886270 0.64797943335473 -1.33026870527343 -0.14323885263495 0.01930917739093 0.42227817223251 -0.03684677531936 -0.13710938203340 0.51680063659846 0.06257165922872 -0.16155800098185 0.25527282405760 0.53713430483165 -0.19068823048100 detK is 1.22071909E-35 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 1 |rgnorm| 0.000283189031 pred-step length 0.2 pred-step by tangent would be 0.00001826325807 0.00017581120123 -0.00028451251287 -0.00018427589965 -0.00051528557349 -0.00001585133531 -0.00002521220899 0.00025674946150 -0.00002468802535 0.00039832033497 -0.00005124856819 0.00033611058024 -0.00036540917726 0.00029883412499 0.00067817815858 0.00338377053584 -0.00154202606065 -0.00014042699176 -0.00023939315318 -0.02831838833657 -0.00016689268929 0.00011996053302 0.02492138047984 -0.00033786023996 -0.00068548582320 -0.02991863193731 0.00005385913333 -0.00112570269258 -0.00622674400769 0.00011392910225 0.00247594910079 -0.02860942807734 -0.00007523495935 0.00127093718391 -0.00758432797167 -0.00008573037976 -0.00153897501322 -0.00822107469648 -0.00031343650557 0.00136434739463 -0.00773891960230 0.00025335173367 -0.00059228814798 0.02671972271403 -0.00007716726587 0.00009660925455 -0.00193070376513 0.00003444480188 0.00010350025507 -0.00033080548212 0.00009742866521 -0.00025930423737 -0.00299262793106 0.00003426221488 -0.00013201269654 -0.00020450030031 -0.00009085893625 0.00026186373130 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.00783506203 Ag is ... 0.00000095733596 0.00000942809054 -0.00001510258687 -0.00000968795878 -0.00002743545409 -0.00000084681415 -0.00000130283068 0.00001358418588 -0.00000129072535 0.00002110074683 -0.00000279383150 0.00001753530869 -0.00001980141951 0.00001583987488 0.00003575123457 0.00018122389741 -0.00008091604488 -0.00000697785622 -0.00001302974083 -0.00150772114138 -0.00000867787792 0.00000582192624 0.00130714972352 -0.00001763414336 -0.00003677791178 -0.00159273179289 0.00000292389298 -0.00005950709871 -0.00033274447308 0.00000619508719 0.00013138064705 -0.00152429365198 -0.00000400055188 0.00006724733391 -0.00039752298081 -0.00000450779339 -0.00008146793262 -0.00043085798867 -0.00001667212234 0.00007238972313 -0.00040580642029 0.00001326626849 -0.00003078279505 0.00140129304481 -0.00000402866933 0.00000514440704 -0.00010169828302 0.00000182293195 0.00000541368965 -0.00001743225517 0.00000514079533 -0.00001358574405 -0.00015664383998 0.00000182167465 -0.00000695464302 -0.00001080820146 -0.00000483916137 0.00001374658356 tang*gmat*Ag 0.0105534576 pred-step length set to 0.2 pred-step by Branin used 0.00001814239807 0.00017867099799 -0.00028620792912 -0.00018359574055 -0.00051992712024 -0.00001604790793 -0.00002468984111 0.00025743283200 -0.00002446043409 0.00039987858408 -0.00005294567984 0.00033231024787 -0.00037525513472 0.00030018021594 0.00067751881823 0.00343435974422 -0.00153343356579 -0.00013223680132 -0.00024692558776 -0.02857270408308 -0.00016445377795 0.00011033086364 0.02477169100923 -0.00033418325578 -0.00069697529694 -0.03018373421506 0.00005541046463 -0.00112771432039 -0.00630581418774 0.00011740260732 0.00248978424951 -0.02888676842051 -0.00007581414224 0.00127439890536 -0.00753342656351 -0.00008542683598 -0.00154389234666 -0.00816515566051 -0.00031595207154 0.00137185191679 -0.00769040536989 0.00025140800468 -0.00058336231395 0.02655579364394 -0.00007634699382 0.00009749125096 -0.00192727611665 0.00003454623910 0.00010259440427 -0.00033035728875 0.00009742280567 -0.00025746236080 -0.00296854502020 0.00003452241226 -0.00013179688966 -0.00020482537080 -0.00009170656433 0.00026051041765 along NT |Ag| = 0.0105535768 at node 1 ketten-point nach predictor phi & psi is { 160.984416, -107.279906 }, smallest SVD of gmat(i,j) is 0.00692909642 Product of SVD of gmat(i,i) is 2.34742262E-14 vector of singular values 2.6619875003 2.1667220107 1.6554595484 0.7961482338 0.3267593977 7.3559919706 5.3254203543 4.4789042327 4.2012479011 3.8187645769 3.7223975460 3.4009182064 3.1797381228 3.0593872400 2.9216966124 2.7988873432 2.7554826067 2.6774559266 2.3633529867 2.0708101829 1.8861293825 1.7228402059 1.5490702666 1.4455014436 1.1494930365 0.9304825732 0.8947088420 0.8780311612 0.7047294385 0.6572225696 0.6276931682 0.5599464789 0.5070563686 0.4705352295 0.4494296812 0.4130415136 0.4149950099 0.3111787610 0.2981624495 0.2655686405 0.2562227600 0.2344283454 0.2495497555 0.2479584940 0.1998491485 0.1980784923 0.1830674980 0.1597164157 0.1660781263 0.1195920234 0.0993054569 0.0875906891 0.0712055913 0.0546929025 0.0343953956 0.0261776726 0.0069290964 0.0113430152 2 1.08236096415944 1.50770372762543 109.08274918867130 1.22978497513742 120.59503244663912 1.08150586971303 108.61514495586221 -52.77961657578071 1.08077808546279 113.33299195255397 -174.07103675208560 1.35507128584987 115.48166654930976 -116.38699932629106 1.46809392653951 127.56759275573772 179.17302418853330 1.53085705870560 103.61130916436446 160.98441628921103 1.23374623400591 118.49839197305990 69.12629917719184 1.08397960880202 109.00810554501044 -87.15405578158608 0.99427742581169 117.59186358666462 10.74668179129581 1.52700442484167 114.45390817514043 34.75459701932873 1.07602409831091 110.28224457206409 -67.36420780623452 1.08423831317519 109.43444458769288 -187.02392720302203 1.08306227036495 112.03597324576789 51.54336842378321 1.34381253397498 118.43107045164992 -107.27990599545110 1.45490248443792 123.13301112774606 176.69215169099766 1.08235810571657 110.55987265350184 120.57721962474263 0.99006072183179 119.15311371444932 -1.27241885570823 1.07695112379415 108.64898781021971 0.92219261992810 1.08354663809228 110.54807998931147 smallest SVD of gmat(i,j) is 0.00692909642 Product of SVD of gmat(i,i) is 2.34742262E-14 vector of singular values 2.6619875003 2.1667220107 1.6554595484 0.7961482338 0.3267593977 7.3559919706 5.3254203543 4.4789042327 4.2012479011 3.8187645769 3.7223975460 3.4009182064 3.1797381228 3.0593872400 2.9216966124 2.7988873432 2.7554826067 2.6774559266 2.3633529867 2.0708101829 1.8861293825 1.7228402059 1.5490702666 1.4455014436 1.1494930365 0.9304825732 0.8947088420 0.8780311612 0.7047294385 0.6572225696 0.6276931682 0.5599464789 0.5070563686 0.4705352295 0.4494296812 0.4130415136 0.4149950099 0.3111787610 0.2981624495 0.2655686405 0.2562227600 0.2344283454 0.2495497555 0.2479584940 0.1998491485 0.1980784923 0.1830674980 0.1597164157 0.1660781263 0.1195920234 0.0993054569 0.0875906891 0.0712055913 0.0546929025 0.0343953956 0.0261776726 0.0069290964 0.0113430152 kette( 2) angstroem,degree in Vri2 1 ch2 1.08236096 2 cc3 1.50770373 3 cch3 109.082749 4 oc4 1.22978498 5 occ4 120.595032 6 hc5 1.08150587 7 hcc5 108.615145 8 dih5 -52.7796166 9 hc6 1.08077809 10 hcc6 113.332992 11 dih6 -174.071037 12 nc7 1.35507129 13 ncc7 115.481667 14 dih7 -116.386999 15 cn8 1.46809393 16 cnc8 127.567593 17 dih8 179.173024 18 cc9 1.53085706 19 ccn9 103.611309 20 dih9 160.984416 21 oc10 1.23374623 22 occ10 118.498392 23 dih10 69.1262992 24 hc11 1.08397961 25 hcn11 109.008106 26 dih11 -87.1540558 27 hn12 0.994277426 28 hnc12 117.591864 29 dih12 10.7466818 30 cc13 1.52700442 31 ccn13 114.453908 32 dih13 34.754597 33 hc14 1.0760241 34 hcc14 110.282245 35 dih14 -67.3642078 36 hc15 1.08423831 37 hcc15 109.434445 38 dih15 -187.023927 39 hc16 1.08306227 40 hcc16 112.035973 41 dih16 51.5433684 42 nc17 1.34381253 43 ncc17 118.43107 44 dih17 -107.279906 45 cn18 1.45490248 46 cnc18 123.133011 47 dih18 176.692152 48 hc19 1.08235811 49 hcn19 110.559873 50 dih19 120.57722 51 hn20 0.990060722 52 hnc20 119.153114 53 dih20 -1.27241886 54 hc21 1.07695112 55 hcn21 108.648988 56 dih21 0.92219262 57 hc22 1.08354664 58 hcn22 110.54808 Energy -492.62661 at iter 0kete( 2) iterNT= 1 Diag of Hessian 0.37854170000000 0.32998480000000 0.25599790000000 0.81572060000000 0.64844140000000 0.38070410000000 0.25798370000000 0.20286230000000 0.37972780000000 0.27350060000000 0.19405270000000 0.52020530000000 0.69547480000000 0.13612100000000 0.37602820000000 0.57268260000000 0.05942420000000 0.31357850000000 0.50163480000000 0.43682440000000 0.80092250000000 0.66786520000000 0.15925300000000 0.36681070000000 0.31501590000000 0.26417880000000 0.53132290000000 0.34232690000000 0.05048440000000 0.31796620000000 0.52825670000000 0.40813680000000 0.39587980000000 0.27450980000000 0.21107260000000 0.37140680000000 0.27158870000000 0.21665630000000 0.37391130000000 0.26119740000000 0.20965010000000 0.55061450000000 0.73671820000000 0.14887440000000 0.38747680000000 0.43701880000000 0.05468220000000 0.37349480000000 0.29783150000000 0.21029730000000 0.54887570000000 0.31924020000000 0.04226830000000 0.39358290000000 0.29322520000000 0.21794980000000 0.37083320000000 0.29885850000000 eigenvalues of H -0.00345658969 -3.05355018E-05 0.0138281824 0.0253869422 0.0289779398 0.0563118883 0.0704828821 0.0763563181 0.0830285275 0.126901018 0.141722053 0.147179242 0.148755706 0.18181379 0.190255973 0.206266951 0.213221298 0.221098861 0.240331159 0.261162666 0.26520728 0.270592853 0.275938123 0.281832133 0.295872484 0.301249734 0.317704087 0.341216438 0.350737012 0.35482348 0.356767212 0.362885724 0.368095003 0.375520563 0.380839813 0.381795289 0.384208865 0.39331176 0.395481736 0.401853978 0.406606706 0.40756681 0.413349322 0.429082281 0.464938971 0.487805727 0.494264248 0.510196894 0.528928646 0.545021796 0.572155109 0.596346314 0.674941347 0.787324611 0.834727379 0.893940371 1.1664009 1.25062123 first 10 eigenvector componentes phi psi of H 1 0.0484087214 -0.00525267027 2 -0.572103282 0.0296692889 3 0.273131414 0.0184109957 4 0.0489657303 -0.00796696674 5 -0.0689575768 0.011055906 6 0.0403096108 0.00497366401 7 0.219915331 0.0119065669 8 -0.00934958242 0.0107457827 9 0.082339283 -0.0201686695 10 0.270034326 0.00190663213 det of Hessian 9.00846985E-39 grad 0.00000160000000 0.00004790000000 0.00001280000000 -0.00009430000000 0.00038560000000 0.00005800000000 0.00013050000000 -0.00017320000000 0.00017880000000 -0.00025890000000 0.00062140000000 -0.00004090000000 -0.00001800000000 -0.00116660000000 -0.00040040000000 0.00069380000000 0.00119780000000 -0.00002900000000 -0.00286800000000 -0.00109240000000 0.00016090000000 -0.00038820000000 0.00179210000000 0.00000680000000 -0.00052250000000 0.00011770000000 0.00008890000000 0.00033130000000 0.00010540000000 -0.00032090000000 0.00068370000000 -0.00270180000000 0.00025660000000 -0.00022330000000 -0.00015580000000 0.00002670000000 -0.00006520000000 0.00059400000000 -0.00029090000000 0.00019450000000 -0.00013500000000 0.00072010000000 -0.00268990000000 0.00468450000000 0.00011440000000 0.00169520000000 -0.00124620000000 -0.00006160000000 -0.00007640000000 0.00062340000000 0.00002410000000 0.00000970000000 0.00073630000000 0.00012720000000 -0.00017660000000 0.00045550000000 0.00072600000000 -0.00003400000000 gradcont 0.00003936255644 -0.00000546672081 -0.00008856591464 -0.00032778196932 0.00030593011565 0.00028381964227 -0.00020883429859 -0.00023700005910 -0.00009362234976 0.00007916672195 0.00002291033535 -0.00020730772131 0.00016556076745 0.00025685764120 -0.00004285953909 0.00057387908137 0.00071321849829 -0.00063282400010 0.00034454501423 -0.00072011959469 -0.00046058542628 0.00049782114266 -0.00014254124017 0.00055553527543 -0.00099335479534 -0.00093402669036 0.00047729022141 -0.00004105176730 -0.00150252352733 -0.00044404446153 0.00001026850342 -0.00184055950033 0.00036176557040 0.00033808341772 0.00083674992453 0.00010005439387 -0.00000225332288 0.00093907180359 -0.00019006157950 0.00001037171512 0.00090891881660 0.00076776569361 -0.00057439485084 -0.00063194801239 -0.00007119274729 -0.00015481436985 -0.00008263046827 0.00008952262922 -0.00011503910818 0.00010898918653 -0.00008818591970 0.00009494088744 0.00033711496624 0.00027328324812 -0.00005116684023 0.00037576100748 -0.00019965050613 0.00015946789803 full gradient norm 0.00235901662 projector by dyadic product print rgeq leave out rgrad 0.00000725044871 -0.00000549674035 -0.00000810666024 0.00001343522215 -0.00003074389608 0.00000620422012 0.00000195229176 -0.00000575836977 -0.00000342697103 -0.00000717250979 0.00004204065852 0.00004762369652 0.00004811024995 -0.00003020058946 -0.00000110162421 -0.00008492600694 0.00007665680099 -0.00007071914634 -0.00016793308199 -0.00007418914173 0.00001389415929 -0.00006885547351 0.00006212095205 -0.00001354161537 0.00000770043767 -0.00002422043687 0.00000546170732 0.00002071366902 0.00001405107912 -0.00005598812946 0.00011912599932 -0.00002781932022 0.00000101136983 -0.00000453346062 0.00000467274348 0.00000202637395 -0.00001943136542 -0.00000447669296 -0.00000131450340 0.00000436240077 -0.00001134934731 0.00004166945773 -0.00015548540346 0.00018307003195 0.00001353949045 0.00007022512398 -0.00003813406494 0.00000046076171 0.00000280045614 0.00003123297477 0.00001044474894 -0.00000517951495 0.00002688616395 0.00000562117850 -0.00001640977896 0.00001824944368 0.00002995889257 PES reduced grad norm 0.000398515029 tang from rgeq is 0.00006925863734 0.00120473369859 -0.00049908498129 0.00154419280764 -0.00497564573978 0.00007359119433 -0.00111227593505 0.00095694592487 -0.00025690115901 0.00081253926475 0.00064911206917 -0.00308862444531 -0.00435526611991 -0.00109499236846 -0.00162292105466 0.02875285860264 0.02977380013211 0.00223233587535 -0.00877532182330 -0.19347151221057 0.00338017263373 -0.01121108176670 -0.20211452449707 0.00236557995565 -0.00688934579378 -0.20246687399582 0.00121408941751 0.00734260116526 -0.04433239653351 -0.00263695106196 0.01400649142315 -0.20590520415295 -0.00060432034908 0.00373386700187 0.05445362007510 0.00069073134971 -0.00506770804454 0.05970590617136 -0.00150747657112 0.00323442791974 0.05597685662077 -0.00415399521239 0.01232548112636 -0.21461560536608 0.00097312017038 -0.00182756338991 0.00765816895381 -0.00025372092233 -0.00032412725729 0.00067201568249 -0.00019320254921 0.00216532301035 0.02167977220682 -0.00033610831359 -0.00020990423808 -0.00000959091033 0.00009132503971 -0.00143949411534 test: rgeq*tang gives 1.78939019E-19 2.51515846E-19 1.10849812E-18 -2.28381258E-19 -5.32360207E-19 -3.28240156E-19 -1.23969641E-18 8.16963278E-19 -2.52542873E-18 9.08389896E-19 -3.32968652E-18 1.57346958E-18 -2.25260471E-18 9.7540079E-18 3.67019376E-18 -3.99418386E-18 -1.20808074E-17 1.08301633E-17 1.51627368E-17 2.85475514E-17 -2.11266958E-17 5.46844471E-18 -1.13100074E-18 -1.00133323E-17 2.34579422E-17 -1.2276247E-17 -9.13604443E-20 4.68642154E-18 -1.74401437E-18 7.74897504E-18 3.50447176E-17 -1.21019832E-17 -6.07743493E-18 6.51685974E-19 7.35023428E-18 1.27663747E-19 -3.59152558E-18 2.90405246E-18 -2.3542222E-18 1.04061836E-17 -5.89497874E-18 -1.33543214E-17 -7.14895807E-19 -1.44690168E-17 6.35613524E-18 -8.70072243E-18 -4.08100474E-18 -4.82978187E-18 9.14795583E-19 -1.10859672E-17 -2.81373757E-18 -5.84960953E-18 -7.09453621E-18 -1.28410195E-18 4.85858099E-18 5.6378513E-18 -3.10691685E-18 tang * gmat * told -0.412457221 tcov is -0.00022080433041 -0.00193794520651 -0.00329470481152 -0.00076572284841 -0.00835971501036 -0.11921050020226 0.30255214512389 0.25735947464798 0.04228786739242 -0.18139019404892 -0.07663146404679 0.01247601255346 -0.20899243001884 -0.29503774700216 0.01585111018194 0.36169529352493 -1.75712080290302 0.10258895789176 0.49681549607411 -1.42162663851211 -0.04049627062068 0.11450008997735 -1.05320402242509 -0.04080933804843 0.25368932108882 -0.10642738107849 0.01591359123897 -0.03068860269679 0.62224771098481 0.03252969947342 -0.99201676036981 0.46839560175657 -0.01138081828868 0.01671212170157 0.12398155333971 -0.05023956374296 0.09727496702002 -0.11429843199240 0.06706573094236 -0.07028784516927 -0.09090707841835 0.10342277790726 0.32002069646867 -3.24213203580114 0.01390881410300 -0.15014994829482 -0.23291595930795 0.11224387289476 0.01969520631240 -0.47818672113770 0.05407220721325 0.08215077798835 -0.67286218966733 -0.08285774888767 0.11815989980104 -0.47046906614704 -0.15916565538775 -0.04728368681749 detK is 3.47966048E-36 dstep by linsolve dstep norm Chartesian whould be 0.109468583 dstep norm by gmat whould be 0.243831297 dstep is -0.00002025220453 -0.00012835372080 0.00018293526343 0.00001428553334 0.00055891604112 0.00000001299285 0.00009512004694 -0.00021736761975 0.00003577125977 -0.00027154878291 -0.00005774787832 -0.00006897273546 0.00029466603856 -0.00008304486304 -0.00030207680466 -0.00294937660395 -0.00068063400008 0.00003404873639 0.00052157573491 0.02461441561779 -0.00006219475769 0.00039814991933 -0.00451287117457 0.00009646545850 0.00070751939326 0.02593076578376 -0.00008108660797 0.00015986580382 0.00536533804780 0.00010766367691 -0.00210789428999 0.02528476470186 0.00005694098984 -0.00086568243860 0.00147192584049 0.00001584728322 0.00111643968115 0.00152279473539 0.00025354312719 -0.00093849947158 0.00141873665429 0.00003008367920 -0.00017853051845 -0.00484541728410 -0.00000159925379 0.00002549515303 0.00051924517844 -0.00001250105828 -0.00004373354760 0.00015435418984 -0.00005067200007 0.00005750282373 0.00050652600219 -0.00000570176606 0.00010245335839 0.00010451662718 0.00004426784108 -0.00012889806223 dstep phi & psi is 0.02461441561779 -0.00484541728410 point nach dstep addition in Bohr/radian 2.04534608395716 2.84901952901482 1.90403605098497 2.32397170099404 2.10533927747996 2.04375045440885 1.89578700237292 -0.92139544767152 2.04241089939793 1.97776229660282 -3.03817044802793 2.56064532032767 2.01582995740114 -2.03141937388776 2.77399411004953 2.22352511857985 3.12647854462115 2.89293539776425 1.80888004894663 2.83432250250068 2.33138091707116 2.06858523214711 1.20196863984022 2.04852159750416 1.90325785777733 -1.49519445228852 1.87883144156148 2.05252504304878 0.19293031751709 2.88572858790032 1.99548962966734 0.63186690819415 2.03344833301317 1.92392257692344 -1.17425528926836 2.04892985987191 1.91110779803219 -3.26266048968197 2.04694515630052 1.95445809919613 0.90102021624914 2.53946841351505 2.06683356951238 -1.87723298363053 2.74936636818612 2.14910194057948 3.08437903073091 2.04534843342781 1.92959004989399 2.10462382323993 1.87089343837196 2.07967163503463 -0.02170137232235 2.03513751499871 1.89638500491661 0.01619981405784 2.04765120360697 1.92929906456326 ketten-point nach dstep addition phi & psi { 162.394718, -107.557528 }, Nr j in vri2 is = 2 hypo |dstep| 0.243831297 rg 0.000398515029 smallest SVD of gmat(i,j) is 0.00689248422 Product of SVD of gmat(i,i) is 2.31200782E-14 vector of singular values 2.6624575194 2.1667035442 1.6550111242 0.7963533209 0.3268172005 7.3210552519 5.3259645864 4.4896172825 4.1989479971 3.8179927905 3.7215498696 3.4004095554 3.1799283766 3.0601112272 2.9239826344 2.7986857112 2.7540857169 2.6761861276 2.3640526728 2.0704604934 1.8848745211 1.7213422851 1.5525741972 1.4433171735 1.1498730633 0.9307650033 0.8947640193 0.8782974600 0.7051012313 0.6573032124 0.6268751585 0.5595481157 0.5073659148 0.4705013887 0.4499574663 0.4130618042 0.4147891830 0.3111044988 0.2981882425 0.2653763502 0.2561129624 0.2342858555 0.2496227223 0.2479996050 0.1995943938 0.1974653309 0.1828205061 0.1602688911 0.1660413444 0.1188057469 0.0993067601 0.0873857909 0.0709017041 0.0548418084 0.0344585897 0.0263533233 0.0068924842 0.0113295049 2 1.08235024715719 1.50763580577958 109.09323060727093 1.22979253471409 120.62705597714533 1.08150587658855 108.62059493314092 -52.79207082309171 1.08079701479322 113.31743335324062 -174.07434546181477 1.35503478705983 115.49854966981580 -116.39175744649025 1.46793407442121 127.39860592282766 179.13402673263374 1.53087507651615 103.64119325290260 162.39471843021585 1.23371332196629 118.52120428322752 68.86773070339953 1.08403065611067 109.04864342048208 -85.66833233112536 0.99423451663810 117.60102322258319 11.05409301947723 1.52706139799073 114.33313472772858 36.20330733394908 1.07605423017706 110.23264462154931 -67.27987266716501 1.08424669919409 109.49841186999940 -186.93667749094371 1.08319643957403 111.98220118655466 51.62465604694418 1.34382845356819 118.42084140634947 -107.55752795796046 1.45490163814949 123.13447189242380 176.72190224848526 1.08235149044318 110.55736690578162 120.58606346843918 0.99003390737128 119.15640838358479 -1.24339705334432 1.07694810655029 108.65485795529783 0.92818098160103 1.08357006361870 110.54069467430112 smallest SVD of gmat(i,j) is 0.00689248422 Product of SVD of gmat(i,i) is 2.31200782E-14 vector of singular values 2.6624575194 2.1667035442 1.6550111242 0.7963533209 0.3268172005 7.3210552519 5.3259645864 4.4896172825 4.1989479971 3.8179927905 3.7215498696 3.4004095554 3.1799283766 3.0601112272 2.9239826344 2.7986857112 2.7540857169 2.6761861276 2.3640526728 2.0704604934 1.8848745211 1.7213422851 1.5525741972 1.4433171735 1.1498730633 0.9307650033 0.8947640193 0.8782974600 0.7051012313 0.6573032124 0.6268751585 0.5595481157 0.5073659148 0.4705013887 0.4499574663 0.4130618042 0.4147891830 0.3111044988 0.2981882425 0.2653763502 0.2561129624 0.2342858555 0.2496227223 0.2479996050 0.1995943938 0.1974653309 0.1828205061 0.1602688911 0.1660413444 0.1188057469 0.0993067601 0.0873857909 0.0709017041 0.0548418084 0.0344585897 0.0263533233 0.0068924842 0.0113295049 kette( 2) angstroem,degree in Vri2 1 ch2 1.08235025 2 cc3 1.50763581 3 cch3 109.093231 4 oc4 1.22979253 5 occ4 120.627056 6 hc5 1.08150588 7 hcc5 108.620595 8 dih5 -52.7920708 9 hc6 1.08079701 10 hcc6 113.317433 11 dih6 -174.074345 12 nc7 1.35503479 13 ncc7 115.49855 14 dih7 -116.391757 15 cn8 1.46793407 16 cnc8 127.398606 17 dih8 179.134027 18 cc9 1.53087508 19 ccn9 103.641193 20 dih9 162.394718 21 oc10 1.23371332 22 occ10 118.521204 23 dih10 68.8677307 24 hc11 1.08403066 25 hcn11 109.048643 26 dih11 -85.6683323 27 hn12 0.994234517 28 hnc12 117.601023 29 dih12 11.054093 30 cc13 1.5270614 31 ccn13 114.333135 32 dih13 36.2033073 33 hc14 1.07605423 34 hcc14 110.232645 35 dih14 -67.2798727 36 hc15 1.0842467 37 hcc15 109.498412 38 dih15 -186.936677 39 hc16 1.08319644 40 hcc16 111.982201 41 dih16 51.624656 42 nc17 1.34382845 43 ncc17 118.420841 44 dih17 -107.557528 45 cn18 1.45490164 46 cnc18 123.134472 47 dih18 176.721902 48 hc19 1.08235149 49 hcn19 110.557367 50 dih19 120.586063 51 hn20 0.990033907 52 hnc20 119.156408 53 dih20 -1.24339705 54 hc21 1.07694811 55 hcn21 108.654858 56 dih21 0.928180982 57 hc22 1.08357006 58 hcn22 110.540695 Energy -492.626739 at iter 0kete( 2) iterNT= 2 Diag of Hessian 0.37856560000000 0.33005690000000 0.25598420000000 0.81585850000000 0.64762460000000 0.38070440000000 0.25795180000000 0.20283090000000 0.37968890000000 0.27351270000000 0.19412990000000 0.52032030000000 0.69446650000000 0.13664060000000 0.37620820000000 0.56915200000000 0.05995130000000 0.31371940000000 0.50337240000000 0.43649290000000 0.80104990000000 0.66807210000000 0.15907290000000 0.36676600000000 0.31468310000000 0.26368740000000 0.53149970000000 0.34245580000000 0.04994360000000 0.31791940000000 0.52588080000000 0.41090380000000 0.39586170000000 0.27445900000000 0.21181510000000 0.37141020000000 0.27118020000000 0.21642530000000 0.37356170000000 0.26104100000000 0.20994300000000 0.55061310000000 0.73807110000000 0.14882810000000 0.38748030000000 0.43708400000000 0.05472700000000 0.37351230000000 0.29782300000000 0.21029890000000 0.54898280000000 0.31926640000000 0.04230610000000 0.39359390000000 0.29320250000000 0.21792810000000 0.37078050000000 0.29891490000000 eigenvalues of H -0.00342410346 4.50158192E-05 0.0137665551 0.0254341117 0.0290107008 0.0563065672 0.0698283223 0.0763272156 0.0830254818 0.127072842 0.141752732 0.147240927 0.148824775 0.181829566 0.190559612 0.206304396 0.213305798 0.221034298 0.240158142 0.261285159 0.265272848 0.270646655 0.275913987 0.281788778 0.295771155 0.301187792 0.317921658 0.341437709 0.350609749 0.35480991 0.356785761 0.362993175 0.36815611 0.37543753 0.380845763 0.381786049 0.384240667 0.393306702 0.395503312 0.401589627 0.406628825 0.407842394 0.413348786 0.428928515 0.464985193 0.487883465 0.49428095 0.509846226 0.529253407 0.545080189 0.57202049 0.596449951 0.673350654 0.787706874 0.834403745 0.895728323 1.16456284 1.25028283 first 10 eigenvector componentes phi psi of H 1 0.0492709984 -0.00541928558 2 -0.580512886 0.0299201341 3 0.277773474 0.0187533324 4 0.0498711219 -0.00839310212 5 -0.0711124948 0.010458522 6 0.0410555922 0.00507835453 7 0.225684172 0.0122018221 8 -0.00869189955 0.0109256548 9 0.0837139053 -0.0205768115 10 0.272451771 0.00185792075 det of Hessian -1.30469512E-38 grad -0.00000570000000 0.00005650000000 0.00002200000000 -0.00011390000000 0.00039290000000 0.00005570000000 0.00013630000000 -0.00017790000000 0.00019300000000 -0.00026720000000 0.00061890000000 -0.00007830000000 -0.00011030000000 -0.00119070000000 -0.00040370000000 0.00089790000000 0.00120780000000 -0.00000180000000 -0.00288880000000 -0.00112250000000 0.00016060000000 -0.00036170000000 0.00183060000000 0.00001580000000 -0.00053670000000 0.00013080000000 0.00008990000000 0.00033810000000 0.00011240000000 -0.00031070000000 0.00069230000000 -0.00276710000000 0.00025710000000 -0.00022600000000 -0.00016410000000 0.00002840000000 -0.00006750000000 0.00060640000000 -0.00029820000000 0.00019610000000 -0.00013450000000 0.00071200000000 -0.00273600000000 0.00478480000000 0.00010790000000 0.00172720000000 -0.00128120000000 -0.00006600000000 -0.00008340000000 0.00063110000000 0.00001920000000 0.00000660000000 0.00075090000000 0.00012910000000 -0.00017180000000 0.00046580000000 0.00074160000000 -0.00005960000000 gradcont 0.00001995010971 0.00001724625193 -0.00008624542677 -0.00037234021418 0.00031176136653 0.00029192804374 -0.00021163655308 -0.00024175559873 -0.00009952046255 0.00008405592631 0.00000859521435 -0.00029104848808 0.00020013295357 0.00025119196102 -0.00006266963537 0.00066936653113 0.00070464468684 -0.00065457224723 0.00039832148695 -0.00072474641844 -0.00048041187332 0.00049311858077 -0.00013864393443 0.00057886336625 -0.00100530183756 -0.00089498263372 0.00056386885549 -0.00004853179509 -0.00152784124254 -0.00039322822862 -0.00002541079737 -0.00187386857684 0.00034859703270 0.00034807738510 0.00087301925974 0.00010615695712 -0.00001680988434 0.00097511305833 -0.00020286335931 -0.00000422613099 0.00096033619159 0.00076130463917 -0.00058299007879 -0.00061284719975 -0.00006816721095 -0.00016601190982 -0.00009111026644 0.00008656918777 -0.00011633135156 0.00010566367979 -0.00009108860890 0.00010553195649 0.00031939571625 0.00026794579523 -0.00004824960005 0.00036694568607 -0.00019690131119 0.00015170988516 full gradient norm 0.00242174855 projector by dyadic product print rgeq leave out rgrad 0.00000018917461 0.00000084729996 0.00000021005395 -0.00000161307081 -0.00004103401568 0.00000171589943 0.00000232127767 -0.00000338412579 0.00000307411890 -0.00000483727122 0.00001506329688 0.00001396373552 -0.00004139665709 -0.00000628883346 0.00001246833895 0.00008627358614 0.00003928960490 -0.00004528173919 -0.00007465791367 -0.00006127073568 0.00000738330729 -0.00002886348175 0.00002753104092 -0.00000540102859 0.00001590088403 -0.00001711643557 0.00000293652162 0.00001439170239 0.00001719167717 -0.00003459586380 0.00010387330377 0.00001985373023 -0.00000928699809 0.00000200921023 0.00000315255886 0.00000268393755 -0.00001979768568 -0.00001736174387 0.00000362019865 -0.00000207072555 -0.00000562522900 0.00000490643542 -0.00009450888259 0.00009318904871 0.00000277823325 0.00003357153571 -0.00002209446885 -0.00000131723222 -0.00000085340258 0.00001391450110 0.00000496782803 -0.00000890815980 0.00001151412799 0.00000238459302 -0.00000484189987 0.00001007603827 0.00001615184123 PES reduced grad norm 0.000245937622 tang from rgeq is 0.00003165969005 -0.00004535602065 -0.00078689144224 -0.00138076236775 0.00084405650722 -0.00009947120867 0.00054093751708 0.00037372899527 0.00004626884595 0.00096101666304 -0.00063328833412 0.00265383552494 0.00109752507841 0.00177493918383 0.00302982018532 -0.00338200262250 -0.02082514867001 -0.00165194826390 0.00450146008032 0.00105448197616 -0.00234310996278 0.00637849127263 0.18796575945266 -0.00236800935982 0.00068692342413 0.00022329529880 -0.00047523791243 -0.00743300306220 -0.00121458404997 0.00179398122746 0.00125977965233 0.00578598290114 0.00014791239951 0.00220139953535 -0.05100221326419 -0.00063786576649 -0.00265336873384 -0.05540042671140 -0.00040348462299 0.00322675881231 -0.05206615107591 0.00303835820679 -0.00848809524687 0.19971899026797 -0.00077484408195 0.00124291615048 -0.00953391185344 0.00024883623777 0.00053153106074 -0.00155494462077 0.00043476853091 -0.00199681794300 -0.02067098188863 0.00028757362957 -0.00035611625771 -0.00076149586425 -0.00037617924809 0.00165645085489 test: rgeq*tang gives -5.67743685E-20 4.97631857E-20 -5.70519703E-19 -3.99164276E-20 1.43614436E-18 -2.08793621E-19 3.46171778E-19 -2.28434198E-19 -1.12284805E-19 6.98855121E-19 3.16790322E-19 -2.81850213E-18 1.42020955E-18 -4.3833955E-19 -2.32214082E-18 -1.39951019E-18 -5.19273548E-18 5.14572515E-18 -7.98582663E-18 -3.85103529E-18 -1.64493798E-18 -6.77626358E-21 -1.38664918E-18 4.66725742E-18 3.25303003E-18 2.08442698E-17 1.30672037E-17 -4.94720181E-19 8.37305303E-19 4.99881788E-19 3.70280453E-18 -1.15255773E-17 4.27878693E-18 4.62056473E-19 -2.59695008E-18 1.30654832E-19 -5.34054273E-19 -4.0183243E-18 3.62667744E-18 -2.03626721E-18 1.09509713E-17 -4.21822408E-19 1.2675001E-17 1.47841131E-17 5.54298361E-18 5.28548559E-19 2.74099862E-18 1.19262239E-18 -9.64939934E-18 -1.17906986E-18 7.95258058E-18 1.96257534E-18 3.52450409E-18 -1.69406589E-20 -3.32036915E-19 -9.35124374E-19 -8.40256684E-19 tang * gmat * told 0.884767207 tcov is -0.00025743884432 -0.00038573656022 -0.00105838526816 -0.00064658866701 0.00047664834499 0.07951590574086 -0.05825528149046 -0.25798889263589 0.08660250305031 -0.09968020411963 0.35794804567517 -0.18891915581023 -0.55644340135152 -0.09907491413816 -0.12228413929761 0.89504882833655 1.49654545109911 -0.23471015741790 -2.54884845685915 0.00403689860883 0.04284999047595 -0.15956448374845 1.12998460994332 0.09857946434444 -0.14560533109777 0.08832744361445 -0.00036967309197 0.08547684606760 0.00809335226478 -0.04382475069721 1.38039750930454 -1.20214424255217 0.04439772083847 -0.04054611579762 -0.26061211165045 0.06683917106859 -0.13362925306117 0.16369469260536 -0.12285242832134 0.12546077061884 0.00645344990206 -0.05498499618453 -1.13649918032207 4.18650458390939 -0.03750821091281 0.52666422713691 -0.74717169965101 -0.15376258378325 0.00100265220927 0.53754423800455 -0.05124053423330 -0.13397831174352 0.69837590667698 0.08183695808495 -0.16462847064748 0.41171335102312 0.42656529459823 -0.10079045399123 detK is 1.86244959E-36 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 2 |rgnorm| 0.000245937622 pred-step length 0.2 pred-step by tangent would be 0.00000633193801 -0.00000907120413 -0.00015737828845 -0.00027615247355 0.00016881130144 -0.00001989424173 0.00010818750342 0.00007474579905 0.00000925376919 0.00019220333261 -0.00012665766682 0.00053076710499 0.00021950501568 0.00035498783677 0.00060596403706 -0.00067640052450 -0.00416502973400 -0.00033038965278 0.00090029201606 0.00021089639523 -0.00046862199256 0.00127569825453 0.03759315189053 -0.00047360187196 0.00013738468483 0.00004465905976 -0.00009504758249 -0.00148660061244 -0.00024291680999 0.00035879624549 0.00025195593047 0.00115719658023 0.00002958247990 0.00044027990707 -0.01020044265284 -0.00012757315330 -0.00053067374677 -0.01108008534228 -0.00008069692460 0.00064535176246 -0.01041323021518 0.00060767164136 -0.00169761904937 0.03994379805359 -0.00015496881639 0.00024858323010 -0.00190678237069 0.00004976724755 0.00010630621215 -0.00031098892415 0.00008695370618 -0.00039936358860 -0.00413419637773 0.00005751472591 -0.00007122325154 -0.00015229917285 -0.00007523584962 0.00033129017098 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0010838983 Ag is ... 0.00000004939123 -0.00000007474532 -0.00000123804084 -0.00000216633637 0.00000134038512 -0.00000015690721 0.00000085728079 0.00000058088655 0.00000007378157 0.00000150421140 -0.00000100575240 0.00000416139095 0.00000173001376 0.00000279882029 0.00000474619338 -0.00000536850247 -0.00003278825384 -0.00000257363486 0.00000712749312 0.00000211925819 -0.00000368394733 0.00001002789225 0.00029504893504 -0.00000371125015 0.00000105339316 0.00000085074737 -0.00000074959561 -0.00001167160669 -0.00000195680596 0.00000284425010 0.00000191073746 0.00000949541551 0.00000023978048 0.00000341530000 -0.00007987224567 -0.00000100095154 -0.00000413397105 -0.00008674195886 -0.00000063666394 0.00000506671981 -0.00008153806280 0.00000477591681 -0.00001332835783 0.00031347342987 -0.00000121655859 0.00000195131374 -0.00001495079911 0.00000039034815 0.00000083405812 -0.00000244057430 0.00000068073016 -0.00000313039024 -0.00003242684062 0.00000045142223 -0.00000055545897 -0.00000119643649 -0.00000059087277 0.00000259473552 tang*gmat*Ag 0.00156867466 pred-step length set to 0.2 pred-step by Branin used 0.00000629718808 -0.00000952973421 -0.00015784533946 -0.00027619936997 0.00017089383294 -0.00002000505280 0.00010929993021 0.00007406075164 0.00000940686007 0.00019178103929 -0.00012822947678 0.00053056098451 0.00022056995260 0.00035683858200 0.00060512099512 -0.00068446295727 -0.00418037344470 -0.00032812832603 0.00090872734880 0.00027019708682 -0.00046968879945 0.00127851683285 0.03761757912130 -0.00047316980172 0.00013430348662 0.00010846694444 -0.00009557049278 -0.00148808396200 -0.00024948506547 0.00036263070388 0.00024361151372 0.00121062814229 0.00003057106793 0.00043543732126 -0.01018339727535 -0.00012761738555 -0.00052706505422 -0.01105925869534 -0.00008117214897 0.00064598685448 -0.01039578240970 0.00060891061476 -0.00169931321834 0.03996662976963 -0.00015510643642 0.00024878482950 -0.00190616810139 0.00004976785395 0.00010633913041 -0.00031116362775 0.00008679041861 -0.00039911244709 -0.00413429468108 0.00005755455886 -0.00007081883526 -0.00015254094775 -0.00007533395452 0.00033081857600 along NT |Ag| = 0.00156867583 at node 2 ketten-point nach predictor phi & psi is { 162.4102, -105.267609 }, smallest SVD of gmat(i,j) is 0.00692552569 Product of SVD of gmat(i,i) is 2.52393691E-14 vector of singular values 2.6625216105 2.1666887841 1.6549875172 0.7964051386 0.3268402307 7.3113460169 5.3258002920 4.4875294845 4.2005974426 3.8216674825 3.7195682025 3.4011712237 3.1805776709 3.0579547403 2.9233013705 2.8006774998 2.7572974063 2.6751156243 2.3653874613 2.0705858734 1.8851387261 1.7210039325 1.5517536726 1.4451163954 1.1497965268 0.9301142964 0.8974203210 0.8767277544 0.7040602034 0.6573322814 0.6281737637 0.5602755662 0.5074817929 0.4706543682 0.4505081419 0.4128052946 0.4149369288 0.3111463727 0.2981567112 0.2654031811 0.2562462215 0.2345558626 0.2495860077 0.2479722872 0.2011163639 0.1990550952 0.1910746075 0.1600981087 0.1667251469 0.1192210548 0.0991642111 0.0879094806 0.0712733859 0.0551249083 0.0345101100 0.0263638108 0.0069255257 0.0112506405 3 1.08235357948473 1.50763076286276 109.08418673543406 1.22964637634085 120.63684747259335 1.08149529037333 108.62685735789172 -52.78782745456233 1.08080199268787 113.32842159746755 -174.08169246970010 1.35531554776689 115.51118739728500 -116.37131210161573 1.46825429057620 127.35938908383949 178.89450897560829 1.53070143853011 103.69325949512015 162.41019958304756 1.23346477342374 118.59445790235385 71.02305923924553 1.08378026550154 109.05633844349886 -85.66211763294400 0.99418394292479 117.51576229133902 11.03979857806331 1.52725329384398 114.34709263941380 36.27267121759940 1.07607040768520 110.25759334249319 -67.86333835666714 1.08417916699996 109.46821326662995 -187.57032634363858 1.08315348513410 112.01921350722395 51.02902158551809 1.34415067510299 118.32347793011373 -105.26760873306020 1.45481955937998 123.14872621327146 176.61268686038704 1.08237782645030 110.56345968919865 120.56823510569328 0.99007983487068 119.13354092463807 -1.48027469166846 1.07697856310309 108.65080033489615 0.91944102902433 1.08353019861740 110.55964918263740 smallest SVD of gmat(i,j) is 0.00692552569 Product of SVD of gmat(i,i) is 2.52393691E-14 vector of singular values 2.6625216105 2.1666887841 1.6549875172 0.7964051386 0.3268402307 7.3113460169 5.3258002920 4.4875294845 4.2005974426 3.8216674825 3.7195682025 3.4011712237 3.1805776709 3.0579547403 2.9233013705 2.8006774998 2.7572974063 2.6751156243 2.3653874613 2.0705858734 1.8851387261 1.7210039325 1.5517536726 1.4451163954 1.1497965268 0.9301142964 0.8974203210 0.8767277544 0.7040602034 0.6573322814 0.6281737637 0.5602755662 0.5074817929 0.4706543682 0.4505081419 0.4128052946 0.4149369288 0.3111463727 0.2981567112 0.2654031811 0.2562462215 0.2345558626 0.2495860077 0.2479722872 0.2011163639 0.1990550952 0.1910746075 0.1600981087 0.1667251469 0.1192210548 0.0991642111 0.0879094806 0.0712733859 0.0551249083 0.0345101100 0.0263638108 0.0069255257 0.0112506405 kette( 3) angstroem,degree in Vri2 1 ch2 1.08235358 2 cc3 1.50763076 3 cch3 109.084187 4 oc4 1.22964638 5 occ4 120.636847 6 hc5 1.08149529 7 hcc5 108.626857 8 dih5 -52.7878275 9 hc6 1.08080199 10 hcc6 113.328422 11 dih6 -174.081692 12 nc7 1.35531555 13 ncc7 115.511187 14 dih7 -116.371312 15 cn8 1.46825429 16 cnc8 127.359389 17 dih8 178.894509 18 cc9 1.53070144 19 ccn9 103.693259 20 dih9 162.4102 21 oc10 1.23346477 22 occ10 118.594458 23 dih10 71.0230592 24 hc11 1.08378027 25 hcn11 109.056338 26 dih11 -85.6621176 27 hn12 0.994183943 28 hnc12 117.515762 29 dih12 11.0397986 30 cc13 1.52725329 31 ccn13 114.347093 32 dih13 36.2726712 33 hc14 1.07607041 34 hcc14 110.257593 35 dih14 -67.8633384 36 hc15 1.08417917 37 hcc15 109.468213 38 dih15 -187.570326 39 hc16 1.08315349 40 hcc16 112.019214 41 dih16 51.0290216 42 nc17 1.34415068 43 ncc17 118.323478 44 dih17 -105.267609 45 cn18 1.45481956 46 cnc18 123.148726 47 dih18 176.612687 48 hc19 1.08237783 49 hcn19 110.56346 50 dih19 120.568235 51 hn20 0.990079835 52 hnc20 119.133541 53 dih20 -1.48027469 54 hc21 1.07697856 55 hcn21 108.6508 56 dih21 0.919441029 57 hc22 1.0835302 58 hcn22 110.559649 Energy -492.626498 at iter 0kete( 3) iterNT= 1 Diag of Hessian 0.37856500000000 0.33002620000000 0.25600960000000 0.81656640000000 0.64709320000000 0.38073520000000 0.25796140000000 0.20281150000000 0.37966480000000 0.27347500000000 0.19404490000000 0.51956290000000 0.69394740000000 0.13638440000000 0.37538060000000 0.56674890000000 0.05909160000000 0.31354370000000 0.49350400000000 0.43680770000000 0.80264170000000 0.66590250000000 0.15705510000000 0.36740810000000 0.31507520000000 0.26405480000000 0.53158860000000 0.34234210000000 0.04926090000000 0.31777370000000 0.52245270000000 0.41165860000000 0.39576400000000 0.27442060000000 0.21152030000000 0.37162170000000 0.27154450000000 0.21593670000000 0.37361970000000 0.26115590000000 0.20965180000000 0.54982410000000 0.73535060000000 0.14856430000000 0.38761710000000 0.43664680000000 0.05441490000000 0.37344260000000 0.29785820000000 0.21030330000000 0.54880920000000 0.31908190000000 0.04202060000000 0.39350690000000 0.29324520000000 0.21796580000000 0.37084150000000 0.29881810000000 eigenvalues of H -0.00387785053 -0.000410592332 0.0132753764 0.0253488248 0.0287936929 0.0557298123 0.0685949884 0.0762877032 0.0830129594 0.126965881 0.141693477 0.147144476 0.148908829 0.181800184 0.190642691 0.206074565 0.21324793 0.220968731 0.24017678 0.260918029 0.265100119 0.270189413 0.275920753 0.281748893 0.296771147 0.300072555 0.315916229 0.340389766 0.350646536 0.354740256 0.356773246 0.362591546 0.36812236 0.37541444 0.380795382 0.381796503 0.3841678 0.393266592 0.395479583 0.401679763 0.406616365 0.407724407 0.413314431 0.428627144 0.464624819 0.48727167 0.494267053 0.509127718 0.529340296 0.544939016 0.573106049 0.596199559 0.671138713 0.7862475 0.834870799 0.892054459 1.16247596 1.24385937 first 10 eigenvector componentes phi psi of H 1 0.0453945427 0.00566351861 2 -0.540401275 -0.0304422687 3 0.256377043 -0.0188477693 4 0.0456426811 0.00814274305 5 -0.0647269916 -0.0108746988 6 0.037707754 -0.00461760336 7 0.204822151 -0.0125647104 8 -0.00961732063 -0.0105859787 9 0.0775429181 0.02057932 10 0.255476708 -0.00273387895 det of Hessian 1.2040542E-37 grad -0.00000520000000 0.00005940000000 0.00002220000000 -0.00011660000000 0.00037490000000 0.00005270000000 0.00013340000000 -0.00017100000000 0.00018740000000 -0.00025350000000 0.00059610000000 -0.00007120000000 -0.00011600000000 -0.00115130000000 -0.00038630000000 0.00092560000000 0.00112610000000 -0.00000060000000 -0.00288000000000 -0.00104690000000 0.00017460000000 -0.00040650000000 0.00172740000000 0.00001350000000 -0.00052020000000 0.00012670000000 0.00008500000000 0.00032140000000 0.00012090000000 -0.00029390000000 0.00065320000000 -0.00270830000000 0.00024790000000 -0.00021170000000 -0.00015030000000 0.00002630000000 -0.00006660000000 0.00058050000000 -0.00028390000000 0.00019840000000 -0.00015210000000 0.00073710000000 -0.00269850000000 0.00454450000000 0.00010670000000 0.00170790000000 -0.00122370000000 -0.00005460000000 -0.00008650000000 0.00061330000000 0.00002390000000 0.00002830000000 0.00071700000000 0.00013110000000 -0.00017170000000 0.00044130000000 0.00069800000000 -0.00003590000000 gradcont 0.00001732951388 0.00003084413624 -0.00008494916731 -0.00037375252940 0.00029772514113 0.00029058594569 -0.00020768089133 -0.00023453895550 -0.00009767035904 0.00008705899792 0.00001239504672 -0.00025141709543 0.00019289568277 0.00023453129497 -0.00006096572418 0.00064266222247 0.00067378333291 -0.00062799199298 0.00037373642453 -0.00068592656830 -0.00044693585538 0.00047150008053 -0.00012968387053 0.00055973009248 -0.00097737362416 -0.00086399524633 0.00053154913492 -0.00006081334891 -0.00146455787173 -0.00039716152246 -0.00002007902565 -0.00180506785007 0.00032590652792 0.00034603130291 0.00084153025714 0.00010439872229 -0.00002284670118 0.00092916578229 -0.00018335146702 -0.00000234536338 0.00092458404934 0.00075462093908 -0.00056962784507 -0.00062370443977 -0.00007426995306 -0.00015897017328 -0.00008973286861 0.00009680691646 -0.00012592500801 0.00010959696323 -0.00009488854106 0.00010201418559 0.00035619540492 0.00029371973779 -0.00005638117440 0.00039852153073 -0.00020466889469 0.00017199536922 full gradient norm 0.00234030811 projector by dyadic product print rgeq leave out rgrad 0.00000053196547 0.00000523292631 0.00000099172776 -0.00000731052504 -0.00004745032239 0.00000015698319 0.00000299778556 -0.00000114275657 0.00000254411359 0.00000185906169 0.00000838247380 0.00001860079236 -0.00004893600400 0.00000149378879 0.00001875889322 0.00013563962546 -0.00001121748202 -0.00004292101172 -0.00014098030012 -0.00001399982229 0.00002547336502 -0.00008254841818 -0.00002753676143 -0.00000713507569 0.00001764942661 -0.00001726786606 0.00000035797656 0.00000633296466 0.00002823322490 -0.00002516635221 0.00008048111678 0.00000425712596 -0.00001137590476 0.00001022259645 0.00001248781935 0.00000127041745 -0.00002017107969 -0.00002661067604 0.00000986323034 0.00000551936193 -0.00002666548896 0.00004888201256 -0.00012752242115 -0.00002187029175 0.00000438441636 0.00005948226356 0.00000179421751 0.00000835608741 -0.00000615695066 0.00001259001873 0.00001004775011 0.00001320582426 -0.00000264826477 0.00000776720964 -0.00000919877892 -0.00000225859463 -0.00000808261316 PES reduced grad norm 0.000297664522 tang from rgeq is -0.00011722063280 -0.00126273031275 0.00164922951075 0.00056757362900 0.00408360838077 0.00006880965283 0.00039788467199 -0.00161530586248 0.00019477483971 -0.00233712767965 0.00012925888282 -0.00101882536741 0.00310654330955 -0.00129527310990 -0.00289070875836 -0.02597060452020 0.00166113967758 0.00020997336295 0.00230894945965 0.20157063737200 0.00013661034238 0.00096329104105 -0.08660493703687 0.00112476695523 0.00520875732140 0.21171684501344 -0.00063974910392 0.00446870845253 0.04335584767092 -0.00024476466135 -0.01690994440848 0.20541181042858 0.00048112653041 -0.00753645805209 0.02261811235427 0.00031699374097 0.00959933711762 0.02413111979430 0.00220264262572 -0.00836848104698 0.02230836168344 -0.00041529063672 0.00115224378361 -0.09155790041704 0.00023216433401 -0.00020061773154 0.00658210367456 -0.00012359996989 -0.00049273397091 0.00164616040978 -0.00047696089615 0.00103778243420 0.00763048710629 -0.00010326293386 0.00072404493000 0.00113275574580 0.00045233381972 -0.00108174962813 test: rgeq*tang gives 1.03261919E-19 -3.53411262E-19 -5.48756581E-19 1.19114008E-18 -5.03984604E-19 -2.77701075E-19 -6.21063748E-19 -2.15093429E-19 -6.82893844E-19 3.07885888E-18 -1.18785783E-18 -9.31736242E-19 3.5075105E-19 -6.00122843E-19 2.76725664E-18 -1.41602733E-18 -7.61863784E-18 9.20523643E-18 4.47656913E-18 -6.91939097E-17 -1.95732373E-17 7.8951941E-18 2.54181353E-18 1.08808E-17 4.36751363E-18 6.47929945E-17 3.03961744E-18 6.65221296E-18 5.41254053E-19 -5.67272523E-18 -1.38351185E-17 -3.6571071E-17 2.46002191E-18 3.13915704E-18 6.91432995E-18 2.79733954E-18 -8.01174054E-18 2.79520873E-20 -4.89479164E-19 -7.98917505E-18 -6.79055726E-18 3.07303553E-18 1.61901878E-17 -3.78386558E-17 1.35525272E-19 -7.60804993E-18 5.23805175E-18 3.11708125E-19 1.08420217E-19 -4.14707331E-18 2.90807587E-18 -6.19181084E-19 -2.57074499E-19 -6.09863722E-19 3.32714542E-18 3.42878937E-18 -5.75982404E-19 tang * gmat * told -0.760426583 tcov is 0.00060141449181 0.00263023509166 0.00500888302961 0.00187000682677 0.00826215959770 -0.00380369524702 -0.21910604707693 0.14112247977930 -0.17959613838576 0.34356882904037 -0.48878306655279 0.27868545790706 1.06681692656580 0.47072888416838 0.17809369313443 -1.76084736107890 -0.54153036913540 0.27949221276227 3.52582187130980 1.51179380919601 -0.02571466128832 0.11559717187612 -0.68029831428547 -0.11270742759653 -0.04509777360792 -0.02100601710667 -0.01592885793023 -0.09876086975882 -0.67423755347204 0.03492015012356 -1.15134557126658 1.39090106619572 -0.05816044964588 0.04773610550745 0.27787595873809 -0.05272791609547 0.10711723054057 -0.14219093399836 0.12354841588610 -0.12443645260431 0.08150605736299 -0.02233983507416 1.59473564883655 -3.25672469363868 0.06059751383832 -0.72620096395887 1.39380027010411 0.12752164199826 -0.01843752313183 -0.37447731845546 0.02122182405821 0.13106651913006 -0.41542966046337 -0.03467271331357 0.12604656343435 -0.14922066902035 -0.46916078940808 0.21134608156216 detK is 1.574494E-35 bif of branches dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 3 |rgnorm| 0.000297664522 pred-step length 0.2 pred-step by tangent would be 0.00002344412656 0.00025254606255 -0.00032984590215 -0.00011351472580 -0.00081672167615 -0.00001376193057 -0.00007957693440 0.00032306117250 -0.00003895496794 0.00046742553593 -0.00002585177656 0.00020376507348 -0.00062130866191 0.00025905462198 0.00057814175167 0.00519412090404 -0.00033222793552 -0.00004199467259 -0.00046178989193 -0.04031412747440 -0.00002732206848 -0.00019265820821 0.01732098740737 -0.00022495339105 -0.00104175146428 -0.04234336900269 0.00012794982078 -0.00089374169051 -0.00867116953418 0.00004895293227 0.00338198888170 -0.04108236208572 -0.00009622530608 0.00150729161042 -0.00452362247085 -0.00006339874819 -0.00191986742352 -0.00482622395886 -0.00044052852514 0.00167369620940 -0.00446167233669 0.00008305812734 -0.00023044875672 0.01831158008341 -0.00004643286680 0.00004012354631 -0.00131642073491 0.00002471999398 0.00009854679418 -0.00032923208196 0.00009539217923 -0.00020755648684 -0.00152609742126 0.00002065258677 -0.00014480898600 -0.00022655114916 -0.00009046676394 0.00021634992563 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.010002891 Ag is ... -0.00000150323576 -0.00001640037761 0.00002103792029 0.00000660964929 0.00005353685813 0.00000084438666 0.00000545100154 -0.00002074167177 0.00000256874451 -0.00002982082127 0.00000144845097 -0.00001176910513 0.00004099759983 -0.00001593438162 -0.00003593123601 -0.00033926902363 0.00001009460346 0.00000171096115 0.00003236933546 0.00262242216530 0.00000042670933 0.00001669966884 -0.00102006503925 0.00001331802539 0.00006839171213 0.00275386890892 -0.00000857119952 0.00005385984775 0.00056320323380 -0.00000232084622 -0.00021883673546 0.00267549315446 0.00000632666722 -0.00009673223139 0.00026553443228 0.00000373892014 0.00012336641312 0.00028256564160 0.00002847099568 -0.00010705704153 0.00026089037870 -0.00000346947752 0.00000935964871 -0.00107911804906 0.00000255774981 -0.00000156096895 0.00008197298754 -0.00000140474159 -0.00000620195158 0.00002055028849 -0.00000590527835 0.00001220689926 0.00008953333897 -0.00000110918676 0.00000916237602 0.00001435856639 0.00000559974432 -0.00001284879759 tang*gmat*Ag -0.0125792845 pred-step length set to 0.2 pred-step by Branin used 0.00002389002448 0.00026064136579 -0.00033434305041 -0.00010504319219 -0.00085082917915 -0.00001341933084 -0.00008662949845 0.00032963495033 -0.00004082351596 0.00047392442835 -0.00002301936264 0.00018703932965 -0.00065155026704 0.00025323557100 0.00057103358531 0.00539179912640 -0.00016042747890 -0.00002719127942 -0.00051442643589 -0.04167658275663 -0.00000678143548 -0.00026539782178 0.01621128191633 -0.00021165539045 -0.00108690846502 -0.04376558702187 0.00013621693367 -0.00085596225945 -0.00895065123110 0.00003688381706 0.00347784099614 -0.04252000815965 -0.00010054592796 0.00153730734134 -0.00421997948623 -0.00005942041551 -0.00196058841855 -0.00449064628195 -0.00045247245977 0.00170139335687 -0.00414617432773 0.00005513832543 -0.00014874728378 0.01714977598597 -0.00004064878373 0.00002480754333 -0.00130274753022 0.00002232471562 0.00009856389705 -0.00032659341063 0.00009384904736 -0.00019399692920 -0.00142289966147 0.00001762764006 -0.00014561214720 -0.00022819208454 -0.00008899337813 0.00020419823438 along NT |Ag| = 0.0125846314 at node 3 ketten-point nach predictor phi & psi is { 160.022307, -104.284999 }, smallest SVD of gmat(i,j) is 0.00699872286 Product of SVD of gmat(i,i) is 2.65001236E-14 vector of singular values 2.6617867380 2.1667067429 1.6556985006 0.7960844447 0.3267509459 7.3712787197 5.3250632072 4.4688027891 4.2044810634 3.8238351050 3.7206698627 3.4021962180 3.1805187484 3.0562926896 2.9193099885 2.8014115533 2.7607704578 2.6766813166 2.3646524590 2.0713016475 1.8873934954 1.7235006292 1.5456764211 1.4492534947 1.1491055200 0.9296672580 0.8981046197 0.8757725934 0.7032051038 0.6298645163 0.6571871258 0.5612182427 0.5070261218 0.4707857543 0.4497174893 0.4153585227 0.4126760516 0.3112526014 0.2981319969 0.2657221819 0.2564706999 0.2349138305 0.2494353473 0.2478918088 0.2051075977 0.1997384247 0.1916706794 0.1591309864 0.1668622866 0.1206936405 0.0990786857 0.0883536124 0.0718649897 0.0549391689 0.0344225523 0.0260571980 0.0069987229 0.0112526424 4 1.08236622153788 1.50776868829694 109.06503028958791 1.22959078989222 120.58809855116370 1.08148818917116 108.62189385321068 -52.76894076298232 1.08078038981932 113.35557546723068 -174.08301138203646 1.35541452469127 115.47385631655405 -116.35680277206220 1.46855646845555 127.66831642015788 178.88531715807804 1.53068704952854 103.66378503124555 160.02230726806764 1.23346118484358 118.57925172715584 71.95189728074331 1.08366826232224 108.99406317525370 -88.16970107663431 0.99425602580259 117.46671926607033 10.52696403465507 1.52727281191421 114.54635825185365 33.83645418631789 1.07601720108568 110.34567456564886 -68.10512537273314 1.08414772307860 109.35587982401485 -187.82762142487366 1.08291404708374 112.11669616661914 50.79146329357332 1.34417985304047 118.31495533847323 -104.28499894185741 1.45479804897572 123.15014758081529 176.53804492455606 1.08238964017789 110.56910698455580 120.54952268150245 0.99012949763455 119.12242571927005 -1.56180083757254 1.07698789124600 108.64245737335088 0.90636658556045 1.08348310536234 110.57134887974227 smallest SVD of gmat(i,j) is 0.00699872286 Product of SVD of gmat(i,i) is 2.65001236E-14 vector of singular values 2.6617867380 2.1667067429 1.6556985006 0.7960844447 0.3267509459 7.3712787197 5.3250632072 4.4688027891 4.2044810634 3.8238351050 3.7206698627 3.4021962180 3.1805187484 3.0562926896 2.9193099885 2.8014115533 2.7607704578 2.6766813166 2.3646524590 2.0713016475 1.8873934954 1.7235006292 1.5456764211 1.4492534947 1.1491055200 0.9296672580 0.8981046197 0.8757725934 0.7032051038 0.6298645163 0.6571871258 0.5612182427 0.5070261218 0.4707857543 0.4497174893 0.4153585227 0.4126760516 0.3112526014 0.2981319969 0.2657221819 0.2564706999 0.2349138305 0.2494353473 0.2478918088 0.2051075977 0.1997384247 0.1916706794 0.1591309864 0.1668622866 0.1206936405 0.0990786857 0.0883536124 0.0718649897 0.0549391689 0.0344225523 0.0260571980 0.0069987229 0.0112526424 kette( 4) angstroem,degree in Vri2 1 ch2 1.08236622 2 cc3 1.50776869 3 cch3 109.06503 4 oc4 1.22959079 5 occ4 120.588099 6 hc5 1.08148819 7 hcc5 108.621894 8 dih5 -52.7689408 9 hc6 1.08078039 10 hcc6 113.355575 11 dih6 -174.083011 12 nc7 1.35541452 13 ncc7 115.473856 14 dih7 -116.356803 15 cn8 1.46855647 16 cnc8 127.668316 17 dih8 178.885317 18 cc9 1.53068705 19 ccn9 103.663785 20 dih9 160.022307 21 oc10 1.23346118 22 occ10 118.579252 23 dih10 71.9518973 24 hc11 1.08366826 25 hcn11 108.994063 26 dih11 -88.1697011 27 hn12 0.994256026 28 hnc12 117.466719 29 dih12 10.526964 30 cc13 1.52727281 31 ccn13 114.546358 32 dih13 33.8364542 33 hc14 1.0760172 34 hcc14 110.345675 35 dih14 -68.1051254 36 hc15 1.08414772 37 hcc15 109.35588 38 dih15 -187.827621 39 hc16 1.08291405 40 hcc16 112.116696 41 dih16 50.7914633 42 nc17 1.34417985 43 ncc17 118.314955 44 dih17 -104.284999 45 cn18 1.45479805 46 cnc18 123.150148 47 dih18 176.538045 48 hc19 1.08238964 49 hcn19 110.569107 50 dih19 120.549523 51 hn20 0.990129498 52 hnc20 119.122426 53 dih20 -1.56180084 54 hc21 1.07698789 55 hcn21 108.642457 56 dih21 0.906366586 57 hc22 1.08348311 58 hcn22 110.571349 Energy -492.626239 at iter 0kete( 4) iterNT= 1 Diag of Hessian 0.37853780000000 0.32986980000000 0.25602640000000 0.81653710000000 0.64793250000000 0.38075260000000 0.25800440000000 0.20284610000000 0.37970380000000 0.27348950000000 0.19391300000000 0.51925760000000 0.69542690000000 0.13547240000000 0.37487010000000 0.57095870000000 0.05814520000000 0.31317070000000 0.48853560000000 0.43717500000000 0.80279980000000 0.66516890000000 0.15682900000000 0.36756720000000 0.31575480000000 0.26494560000000 0.53125880000000 0.34226910000000 0.05009560000000 0.31771370000000 0.52525680000000 0.40709570000000 0.39576920000000 0.27438990000000 0.21020000000000 0.37166820000000 0.27229670000000 0.21620860000000 0.37424210000000 0.26151510000000 0.20909140000000 0.54971340000000 0.73235180000000 0.14862590000000 0.38765540000000 0.43643650000000 0.05427270000000 0.37340930000000 0.29787310000000 0.21029720000000 0.54860780000000 0.31897870000000 0.04187950000000 0.39347550000000 0.29327790000000 0.21800240000000 0.37094030000000 0.29871900000000 eigenvalues of H -0.00396649486 -0.000678088567 0.0132833916 0.0252668759 0.0286888311 0.0556550301 0.0695522569 0.0763292477 0.0830152208 0.126657657 0.141635988 0.147040231 0.148793165 0.181768453 0.190178025 0.205948274 0.213065417 0.221111674 0.240391507 0.260545727 0.264932332 0.269993338 0.275945448 0.281835332 0.29710229 0.299935655 0.31504619 0.339761437 0.350880199 0.354749806 0.356740854 0.362321022 0.367988516 0.375497938 0.380780882 0.381820338 0.384093742 0.393267711 0.39544458 0.402176391 0.406554939 0.407244326 0.413308194 0.428798208 0.464490189 0.487077438 0.4942574 0.509579892 0.52876472 0.544827379 0.57349702 0.596015762 0.67303073 0.785140187 0.835497579 0.888239792 1.16421183 1.24214582 first 10 eigenvector componentes phi psi of H 1 0.0427161884 -0.00539524886 2 -0.51352484 0.0299408254 3 0.241807261 0.0181516132 4 0.0428518586 -0.00721659601 5 -0.0593275727 0.0120816276 6 0.0353933422 0.00437941593 7 0.18891765 0.0120304353 8 -0.0108617167 0.0101815719 9 0.0733083823 -0.0197920796 10 0.2456809 0.00291058594 det of Hessian 2.01490202E-37 grad 0.00000170000000 0.00005000000000 0.00001200000000 -0.00009760000000 0.00027400000000 0.00005350000000 0.00012530000000 -0.00016180000000 0.00017040000000 -0.00023930000000 0.00058390000000 -0.00001720000000 -0.00011580000000 -0.00107510000000 -0.00034650000000 0.00086740000000 0.00110500000000 -0.00000160000000 -0.00284180000000 -0.00095450000000 0.00017570000000 -0.00042520000000 0.00164650000000 0.00001740000000 -0.00047330000000 0.00011950000000 0.00008530000000 0.00032360000000 0.00011830000000 -0.00026890000000 0.00067890000000 -0.00256220000000 0.00021650000000 -0.00018340000000 -0.00013020000000 0.00002480000000 -0.00007010000000 0.00052490000000 -0.00025890000000 0.00019760000000 -0.00016570000000 0.00073720000000 -0.00256940000000 0.00432590000000 0.00011150000000 0.00164590000000 -0.00116040000000 -0.00004740000000 -0.00007950000000 0.00059160000000 0.00002480000000 0.00003880000000 0.00068560000000 0.00012770000000 -0.00017170000000 0.00041890000000 0.00066240000000 -0.00000900000000 gradcont 0.00002293098550 0.00004205258744 -0.00007211186783 -0.00030183722445 0.00022033625452 0.00027612953924 -0.00020107455817 -0.00018842413153 -0.00010433041426 0.00010346991208 0.00003386031920 -0.00016454505339 0.00014802413874 0.00020235396807 -0.00003884780322 0.00057132006329 0.00064734969729 -0.00059618467251 0.00033830906545 -0.00064774318935 -0.00041509744072 0.00044336820126 -0.00007890914380 0.00050927092699 -0.00090275774607 -0.00080774136740 0.00048678369003 -0.00005254719962 -0.00134882241024 -0.00037036657163 -0.00002614060114 -0.00169865729675 0.00026932519740 0.00033623428615 0.00080960821419 0.00007655057772 -0.00001807152284 0.00084050966584 -0.00012429227631 -0.00001473052111 0.00085793317523 0.00073863673831 -0.00053205685777 -0.00059648728865 -0.00008122723675 -0.00014396254415 -0.00007700801730 0.00009943779508 -0.00012494948286 0.00011584839912 -0.00009017819046 0.00008923929269 0.00038234565030 0.00029810813386 -0.00006092618250 0.00041054932806 -0.00020397383074 0.00017823232466 full gradient norm 0.00219185786 projector by dyadic product print rgeq leave out rgrad 0.00000692662024 0.00000060843876 -0.00000733849488 0.00000205422585 -0.00011111480114 0.00000558931449 0.00000639438961 -0.00000691782031 0.00000184149735 -0.00000645406844 0.00004799720502 0.00006468371705 -0.00005464854323 -0.00002393955998 0.00002284783009 0.00014708462099 0.00006795143462 -0.00004018987942 -0.00034425951970 -0.00001266303327 0.00003972076350 -0.00012980884627 0.00004628310407 -0.00000141583285 0.00001713119892 -0.00001177527829 0.00000812024117 0.00003631010763 0.00003380297283 -0.00002385862122 0.00015667352798 -0.00008878908312 -0.00001991745539 0.00001895731351 0.00001823601473 0.00000197709163 -0.00002776437608 -0.00002868619345 0.00000896428715 0.00002172422902 -0.00005132412714 0.00010965713020 -0.00022508660298 0.00016211298811 0.00001820482877 0.00014281113014 -0.00004294859331 0.00001000571227 -0.00000624020634 0.00004385019915 0.00001216900109 0.00002503656671 0.00002939782923 0.00001524055456 -0.00002352531628 0.00001444670398 0.00001856749713 PES reduced grad norm 0.000590519006 tang from rgeq is -0.00009427220586 -0.00068069381681 0.00149361509496 0.00089442025806 0.00202957792886 0.00010234851801 -0.00012719243402 -0.00112996037918 0.00010016389678 -0.00189233075292 0.00060912497212 -0.00173801940433 0.00113089448648 -0.00199262073587 -0.00277736510088 -0.01381994965607 0.01209911496665 0.00095998239203 -0.00303322052236 0.12315702691377 0.00130847159355 -0.00344768424056 -0.14247142795652 0.00174556197990 0.00366518564468 0.12919502912167 -0.00010668410626 0.00604215424775 0.03060328538404 -0.00122309179290 -0.01078078205488 0.12401631586062 -0.00000274759146 -0.00498867865808 0.02932405788071 0.00049118139579 0.00705928416982 0.03115797627235 0.00177820415794 -0.00705190176810 0.02874937964363 -0.00181026912162 0.00544829490186 -0.14856808022284 0.00055783766458 -0.00069866816834 0.00545290816214 -0.00019366737501 -0.00058024405462 0.00189969815047 -0.00049678010177 0.00164895162110 0.01135331351732 -0.00019205896027 0.00061391058328 0.00118629270509 0.00047661923255 -0.00150473725918 test: rgeq*tang gives -9.84014057E-21 -1.01882182E-19 8.31759884E-19 -5.97581744E-19 -1.53418843E-18 -3.40660273E-19 1.11732993E-18 4.58456583E-20 6.22039821E-21 4.48821583E-19 1.15545882E-18 9.23795308E-19 -2.46891575E-18 -9.34065583E-19 6.59626908E-18 3.8834343E-18 2.41192632E-19 6.67038446E-20 9.19284858E-18 3.99039339E-17 -9.61551802E-18 -1.0000071E-17 -1.97555082E-17 1.05505895E-18 1.13523591E-17 -2.80620427E-17 6.92763101E-18 7.42080271E-19 -5.75850055E-19 1.66415504E-19 -1.40080191E-17 -2.37177696E-17 -2.13928759E-19 1.00680454E-18 -6.61215094E-19 6.27545535E-19 1.73668224E-19 -1.36732294E-18 -2.74205741E-18 2.79352789E-18 4.19810704E-19 -2.50213533E-18 1.03371901E-17 -3.18823201E-18 8.26704157E-19 -3.41862498E-18 -1.35355865E-18 -6.09863722E-20 1.66696084E-18 1.57209315E-18 -2.32087028E-19 -2.87991202E-20 1.71291238E-18 -1.27054942E-19 9.96110746E-19 -1.88380127E-18 -1.20617492E-18 tang * gmat * told -0.949185193 tcov is 0.00052932568895 0.00185133389054 0.00374750056843 0.00139198295392 0.00477877579458 -0.04098365554098 -0.10035930425237 0.18066835904455 -0.13774161020805 0.23575395766570 -0.44886849936393 0.21724868593336 0.74793652208747 0.34739044811258 0.15263354490678 -1.25995355517984 -0.98078016110290 0.27121688758468 3.18038554686469 0.90036271619840 -0.03523996807144 0.12292695201716 -0.93189932571615 -0.10842878815138 0.03947171254312 -0.04121270494049 -0.00980966703954 -0.09356360381546 -0.39871322251113 0.04203807647358 -1.36568695605757 1.38675963218395 -0.05578301168043 0.05579855762066 0.27087867187372 -0.06281000567772 0.12911685844341 -0.18839150789238 0.13170914292315 -0.14376859005804 0.02429881973582 0.00213564871499 1.55315293986010 -3.92025393877060 0.05696441981159 -0.71526166432426 1.07870246772246 0.14686933327839 -0.00362108073693 -0.49834078328441 0.03363719026194 0.14038092868700 -0.59709231016351 -0.05215604536690 0.13979416836897 -0.28522098399558 -0.43904321709516 0.15286622586293 detK is 2.14543296E-35 dstep by linsolve dstep norm Chartesian whould be 0.0137301221 dstep norm by gmat whould be 0.0210691256 dstep is -0.00001093791038 0.00004299927489 -0.00006651667501 0.00001867718763 -0.00000967034518 -0.00001687608570 0.00007660702898 -0.00005966526639 0.00000641677791 0.00000828250419 -0.00023148089614 -0.00013093676337 -0.00022816953566 0.00022241178358 -0.00012302831728 0.00098926933479 -0.00010855882377 0.00004442730759 0.00060234930223 -0.00661183479194 0.00004086476991 -0.00017483523153 -0.00246134603208 0.00004108357959 -0.00045154633655 -0.00671865072194 0.00001289764073 -0.00002551607364 -0.00273363164778 0.00007075845783 0.00022327956777 -0.00721213889402 0.00002723480208 0.00004342789180 0.00264078711154 0.00002021604014 -0.00020287971059 0.00297061066348 -0.00012195151031 0.00021005924644 0.00287393294796 -0.00018630166533 0.00038190626520 -0.00278543879589 0.00000344129701 -0.00020875450242 0.00012471696823 -0.00004146718202 0.00005456414353 -0.00008818832052 -0.00002588156375 0.00007660635190 0.00015964607025 -0.00004574778063 0.00003716743105 -0.00011667320173 0.00001597794169 -0.00019935838395 dstep phi & psi is -0.00661183479194 -0.00278543879589 point nach dstep addition in Bohr/radian 2.04536533325935 2.84931363992130 1.90347734592010 2.32360913561952 2.10464967178857 2.04370015393952 1.89588627983366 -0.92105141723594 2.04238589951997 1.97843628457465 -3.03855317776349 2.56123198387846 2.01517080755104 -2.03058688795118 2.77504723631267 2.22922172408378 3.12202918487377 2.89262450546639 1.80987669916178 2.78630428203894 2.33094531160613 2.06942351592665 1.25333615484578 2.04787785589157 1.90185370646237 -1.54557022308789 1.87888498564312 2.05015548075369 0.18099654957274 2.88619886087909 1.99943436174497 0.58334538928277 2.03340559295522 1.92593874947784 -1.18601787891840 2.04876303811097 1.90841726484884 -3.27523978399579 2.04628956018147 1.95701553865392 0.88935219245967 2.53994616078992 2.06536741527546 -1.82290201667081 2.74917405426298 2.14916677844989 3.08129483206753 2.04537905881535 1.92984951706499 2.10389787788104 1.87104819627418 2.07915513201023 -0.02709892059464 2.03516694941698 1.89620574136520 0.01570240782382 2.04750285421600 1.92963472298969 ketten-point nach dstep addition phi & psi { 159.643477, -104.444593 }, Nr j in vri2 is = 4 hypo |dstep| 0.0210691256 rg 0.000590519006 smallest SVD of gmat(i,j) is 0.00700626701 Product of SVD of gmat(i,i) is 2.63519222E-14 vector of singular values 2.6617543935 2.1666975913 1.6557300328 0.7960568730 0.3267437198 7.3820109980 5.3251597873 4.4655695056 4.2053445614 3.8237757472 3.7211168374 3.4021435057 3.1803926252 3.0564377285 2.9189467328 2.8013264140 2.7608443614 2.6771169756 2.3644866664 2.0714893656 1.8876903610 1.7237987148 1.5448474327 1.4496773137 1.1489902097 0.9296528620 0.8978529074 0.8759404526 0.7032221425 0.6299145603 0.6571421915 0.5612541903 0.5069723409 0.4707889243 0.4495032370 0.4154359309 0.4126813379 0.3112931323 0.2981315536 0.2657476062 0.2564879927 0.2349228032 0.2494137140 0.2478714104 0.2045786109 0.1997560120 0.1910510466 0.1589645312 0.1668314002 0.1209040059 0.0990852714 0.0883662295 0.0718950305 0.0548748991 0.0343881444 0.0260032171 0.0070062670 0.0112676903 4 1.08236043344652 1.50779144252722 109.06121916481327 1.22960067343164 120.58754448119434 1.08147925873358 108.62628311268651 -52.77235933095627 1.08078378543105 113.35605001976832 -174.09627426052586 1.35534523595852 115.46078316504607 -116.34405951545047 1.46849136469113 127.72499737828232 178.87909719559892 1.53071055944098 103.69829710432359 159.64347703671709 1.23348280954277 118.56923440620146 71.81087254009154 1.08369000281050 108.96819147571419 -88.55465141000582 0.99426285093832 117.46525730272951 10.37033847728059 1.52731025566758 114.55915122883776 33.42322906322733 1.07603161311844 110.34816280058118 -67.95381941547716 1.08415842094348 109.34425567275926 -187.65741796996127 1.08284951314087 112.12873167498108 50.95612752337058 1.34408126647114 118.33683695580828 -104.44459283019003 1.45479987003119 123.13818682877985 176.54519068052494 1.08236769669602 110.57223327971688 120.54446986289540 0.99011580170449 119.12681493995188 -1.55265379146045 1.07696368256950 108.64458691030195 0.89968170346709 1.08349156052270 110.55992648564281 smallest SVD of gmat(i,j) is 0.00700626701 Product of SVD of gmat(i,i) is 2.63519222E-14 vector of singular values 2.6617543935 2.1666975913 1.6557300328 0.7960568730 0.3267437198 7.3820109980 5.3251597873 4.4655695056 4.2053445614 3.8237757472 3.7211168374 3.4021435057 3.1803926252 3.0564377285 2.9189467328 2.8013264140 2.7608443614 2.6771169756 2.3644866664 2.0714893656 1.8876903610 1.7237987148 1.5448474327 1.4496773137 1.1489902097 0.9296528620 0.8978529074 0.8759404526 0.7032221425 0.6299145603 0.6571421915 0.5612541903 0.5069723409 0.4707889243 0.4495032370 0.4154359309 0.4126813379 0.3112931323 0.2981315536 0.2657476062 0.2564879927 0.2349228032 0.2494137140 0.2478714104 0.2045786109 0.1997560120 0.1910510466 0.1589645312 0.1668314002 0.1209040059 0.0990852714 0.0883662295 0.0718950305 0.0548748991 0.0343881444 0.0260032171 0.0070062670 0.0112676903 kette( 4) angstroem,degree in Vri2 1 ch2 1.08236043 2 cc3 1.50779144 3 cch3 109.061219 4 oc4 1.22960067 5 occ4 120.587544 6 hc5 1.08147926 7 hcc5 108.626283 8 dih5 -52.7723593 9 hc6 1.08078379 10 hcc6 113.35605 11 dih6 -174.096274 12 nc7 1.35534524 13 ncc7 115.460783 14 dih7 -116.34406 15 cn8 1.46849136 16 cnc8 127.724997 17 dih8 178.879097 18 cc9 1.53071056 19 ccn9 103.698297 20 dih9 159.643477 21 oc10 1.23348281 22 occ10 118.569234 23 dih10 71.8108725 24 hc11 1.08369 25 hcn11 108.968191 26 dih11 -88.5546514 27 hn12 0.994262851 28 hnc12 117.465257 29 dih12 10.3703385 30 cc13 1.52731026 31 ccn13 114.559151 32 dih13 33.4232291 33 hc14 1.07603161 34 hcc14 110.348163 35 dih14 -67.9538194 36 hc15 1.08415842 37 hcc15 109.344256 38 dih15 -187.657418 39 hc16 1.08284951 40 hcc16 112.128732 41 dih16 50.9561275 42 nc17 1.34408127 43 ncc17 118.336837 44 dih17 -104.444593 45 cn18 1.45479987 46 cnc18 123.138187 47 dih18 176.545191 48 hc19 1.0823677 49 hcn19 110.572233 50 dih19 120.54447 51 hn20 0.990115802 52 hnc20 119.126815 53 dih20 -1.55265379 54 hc21 1.07696368 55 hcn21 108.644587 56 dih21 0.899681703 57 hc22 1.08349156 58 hcn22 110.559926 Energy -492.626233 at iter 0kete( 4) iterNT= 2 Diag of Hessian 0.37854990000000 0.32984930000000 0.25601250000000 0.81642050000000 0.64840620000000 0.38077320000000 0.25799040000000 0.20282590000000 0.37969450000000 0.27353780000000 0.19391320000000 0.51949620000000 0.69627780000000 0.13529290000000 0.37504610000000 0.57285210000000 0.05798670000000 0.31308500000000 0.48818670000000 0.43710700000000 0.80271450000000 0.66546370000000 0.15695260000000 0.36748800000000 0.31591690000000 0.26508370000000 0.53123710000000 0.34227540000000 0.05028570000000 0.31762240000000 0.52702920000000 0.40641740000000 0.39573790000000 0.27447710000000 0.21015220000000 0.37163350000000 0.27233990000000 0.21630380000000 0.37439760000000 0.26149340000000 0.20899670000000 0.55003560000000 0.73235830000000 0.14845470000000 0.38766880000000 0.43668050000000 0.05431790000000 0.37346020000000 0.29782850000000 0.21025340000000 0.54865780000000 0.31893680000000 0.04187000000000 0.39353380000000 0.29325110000000 0.21799110000000 0.37092350000000 0.29876300000000 eigenvalues of H -0.00408569856 -0.00071257041 0.0133450476 0.0252538204 0.0286927248 0.0557047203 0.0697456788 0.0763476616 0.0829980465 0.126574141 0.141610772 0.147017898 0.148763568 0.181772008 0.190137898 0.205990986 0.213041326 0.221164463 0.240421311 0.260537357 0.264920125 0.270024707 0.275907747 0.281858085 0.297087744 0.300009747 0.315063735 0.339699908 0.35092732 0.354767541 0.356738896 0.36232004 0.367966826 0.375483967 0.380817925 0.381838921 0.384093418 0.393299786 0.395446342 0.402250898 0.406539385 0.407175488 0.413307965 0.428816706 0.464593499 0.487236488 0.494283605 0.509559843 0.528696783 0.544889867 0.573430178 0.596089242 0.673893767 0.785146761 0.8355537 0.88831594 1.16570949 1.24422406 first 10 eigenvector componentes phi psi of H 1 0.0428278333 -0.00535070058 2 -0.514957512 0.0297884423 3 0.242452192 0.0180206353 4 0.0430054976 -0.00708521144 5 -0.0594402131 0.0122548614 6 0.0354778711 0.00440680271 7 0.189524153 0.0118795389 8 -0.0108292131 0.0101739707 9 0.0735300569 -0.0196790849 10 0.246278019 0.00281190725 det of Hessian 2.20814688E-37 grad -0.00000450000000 0.00004920000000 0.00001850000000 -0.00010050000000 0.00039830000000 0.00005030000000 0.00012260000000 -0.00016070000000 0.00017320000000 -0.00024190000000 0.00055820000000 -0.00008010000000 -0.00005200000000 -0.00108890000000 -0.00038340000000 0.00072160000000 0.00108180000000 0.00004020000000 -0.00259560000000 -0.00096990000000 0.00013980000000 -0.00030670000000 0.00166010000000 0.00001930000000 -0.00050860000000 0.00013620000000 0.00008030000000 0.00029930000000 0.00008720000000 -0.00025390000000 0.00053850000000 -0.00256870000000 0.00024500000000 -0.00020950000000 -0.00015430000000 0.00002400000000 -0.00004400000000 0.00057430000000 -0.00027790000000 0.00018320000000 -0.00011840000000 0.00064960000000 -0.00242150000000 0.00432600000000 0.00009730000000 0.00155600000000 -0.00116040000000 -0.00006010000000 -0.00007510000000 0.00056850000000 0.00001230000000 0.00001400000000 0.00068110000000 0.00011620000000 -0.00015400000000 0.00042030000000 0.00066950000000 -0.00005660000000 gradcont 0.00002671469285 -0.00000510202496 -0.00008529547891 -0.00034392238703 0.00031529351338 0.00026727856714 -0.00019653292643 -0.00024724264535 -0.00008280430826 0.00006466228828 0.00000026368151 -0.00035671832482 0.00020464507397 0.00026056777751 -0.00011277577723 0.00068984275422 0.00066293834194 -0.00066373808858 0.00050212504438 -0.00074669380235 -0.00039605611183 0.00038500810738 -0.00011336481440 0.00053704950017 -0.00089217909561 -0.00076451738627 0.00059344399662 -0.00004446163581 -0.00145392592182 -0.00021992020829 -0.00011157573219 -0.00179460296336 0.00031191731979 0.00032743508289 0.00083265094420 0.00012507105169 -0.00004341827723 0.00095841152368 -0.00022568057450 -0.00000842131842 0.00096242124598 0.00063601975555 -0.00047263848681 -0.00048851162574 -0.00007735020261 -0.00013869688359 -0.00010865515486 0.00007838813184 -0.00010560592286 0.00008068630235 -0.00007760560243 0.00007970539792 0.00024717763307 0.00023947703923 -0.00004337579979 0.00031604987157 -0.00015467862686 0.00013031881341 full gradient norm 0.0022491172 projector by dyadic product print rgeq leave out rgrad 0.00000089668446 -0.00000179866817 -0.00000146773251 0.00000239678375 0.00000065429987 0.00000083039243 -0.00000017457152 -0.00000077825044 -0.00000084307391 -0.00000147770721 0.00000485995314 0.00000444805658 0.00001114120821 -0.00000353680990 -0.00000203429800 -0.00002215306364 0.00001100785795 0.00000035447972 -0.00001679432971 0.00000258254010 -0.00000060374076 -0.00000169738314 0.00000781510714 -0.00000012806406 -0.00000221110796 0.00000065327526 0.00000060895944 0.00000266224406 -0.00000004639881 -0.00000088544346 -0.00000071872252 -0.00001480902298 0.00000088997282 -0.00000055836657 -0.00000103416127 0.00000043447785 -0.00000028685586 0.00000270117071 -0.00000131992131 0.00000160156784 -0.00000030255502 0.00000163808556 -0.00000090712919 0.00002673132314 0.00000096918235 0.00000400349340 -0.00000658886197 -0.00000082641566 0.00000054352721 0.00000292746836 -0.00000074198745 -0.00000021126908 0.00000354626576 0.00000008133932 -0.00000100399549 0.00000268656736 0.00000471841899 PES reduced grad norm 4.73821418E-05 tang from rgeq is -0.00008682158279 -0.00057052321263 0.00144144972406 0.00096378407480 0.00163592092426 0.00010754906339 -0.00021772679115 -0.00102810843191 0.00008243332371 -0.00178841378200 0.00068552729588 -0.00189147477940 0.00078229612817 -0.00208309661107 -0.00276963188914 -0.01136953440146 0.01419312935473 0.00106099365698 -0.00374874712914 0.10626996675525 0.00149370334071 -0.00412264132075 -0.15139204743219 0.00184565557482 0.00314739061108 0.11148706227049 -0.00001397386135 0.00634403283392 0.02710199607480 -0.00136813391657 -0.00947069574094 0.10636047401515 -0.00005367129967 -0.00456686220131 0.03143861684233 0.00052369551556 0.00647869874445 0.03352376619778 0.00163262931596 -0.00662278803018 0.03094131493627 -0.00202340433926 0.00608204971511 -0.15792625506005 0.00060993511770 -0.00075431262690 0.00555116268757 -0.00020179103517 -0.00059129064072 0.00191491702481 -0.00049101960918 0.00171850107913 0.01226682833860 -0.00020351873793 0.00058024036071 0.00117336416838 0.00048178585462 -0.00155424315072 test: rgeq*tang gives 3.47184247E-20 -4.7804422E-20 6.04480431E-19 -2.930734E-19 8.00234377E-19 2.6557254E-19 -4.9946158E-19 1.51015387E-18 -6.0046695E-19 1.97845721E-18 -3.76929662E-18 1.48230766E-20 1.24278262E-18 1.44334414E-18 1.24979711E-18 -1.58352809E-18 -5.7047669E-19 -3.98317243E-19 7.16420467E-18 4.10927446E-17 -1.17195479E-17 1.79909798E-18 7.87147718E-18 -2.50356469E-18 3.19109075E-18 -2.71114071E-18 7.79393396E-18 4.5111916E-18 -1.57181522E-18 4.6571989E-18 -1.17531115E-17 9.12466242E-18 1.7057126E-18 1.99031567E-18 -3.31295761E-19 -2.39922082E-18 4.63750539E-20 -7.39205653E-18 -6.82920314E-19 -2.26197502E-19 -2.98737933E-18 -2.49874719E-18 2.7714918E-18 -4.95480393E-17 -1.51788304E-18 -1.62494801E-17 3.2881819E-18 -1.07911997E-18 -3.48299948E-18 -4.02510057E-18 -2.23172006E-18 2.00746808E-18 -1.74997007E-18 -9.3681844E-19 2.87313576E-18 1.12485975E-18 -3.02560169E-18 tang * gmat * told -0.929186984 tcov is 0.00050941176381 0.00168883806399 0.00346652085260 0.00130096012156 0.00409723101371 -0.04779057051839 -0.07647569886620 0.18742847863235 -0.12848754855169 0.21308784842458 -0.43692469312719 0.20394553477094 0.68327327456590 0.31927244073651 0.14625002643513 -1.15676863839605 -1.05602940229880 0.26570321131033 3.08226301394477 0.77282120348605 -0.03671835857183 0.12552112631342 -0.97096828822350 -0.10713189056753 0.05589584004001 -0.04609722468827 -0.00835564983486 -0.09139628389023 -0.34304770451287 0.04327600279262 -1.38657792587203 1.37361288164732 -0.05455871910319 0.05562794586734 0.26910665606715 -0.06419315113560 0.13198158546146 -0.19144987525967 0.13188142753856 -0.14436895220993 0.01555116215646 0.00713151811699 1.51527776324930 -3.99967489511851 0.05398571124478 -0.70041351705277 1.01683054147756 0.14873721106732 -0.00133008836758 -0.51270897205688 0.03610709802364 0.14042950486230 -0.62243381400656 -0.05600052643072 0.14266676087870 -0.30896918153365 -0.43555686117215 0.14112995335622 detK is 2.24080759E-35 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 4 |rgnorm| 4.73821418E-05 pred-step length 0.2 pred-step by tangent would be 0.00001736431656 0.00011410464253 -0.00028828994481 -0.00019275681496 -0.00032718418485 -0.00002150981268 0.00004354535823 0.00020562168638 -0.00001648666474 0.00035768275640 -0.00013710545918 0.00037829495588 -0.00015645922563 0.00041661932221 0.00055392637783 0.00227390688029 -0.00283862587095 -0.00021219873140 0.00074974942583 -0.02125399335105 -0.00029874066814 0.00082452826415 0.03027840948644 -0.00036913111496 -0.00062947812222 -0.02229741245410 0.00000279477227 -0.00126880656678 -0.00542039921496 0.00027362678331 0.00189413914819 -0.02127209480303 0.00001073425993 0.00091337244026 -0.00628772336847 -0.00010473910311 -0.00129573974889 -0.00670475323956 -0.00032652586319 0.00132455760604 -0.00618826298725 0.00040468086785 -0.00121640994302 0.03158525101201 -0.00012198702354 0.00015086252538 -0.00111023253751 0.00004035820703 0.00011825812814 -0.00038298340496 0.00009820392184 -0.00034370021583 -0.00245336566772 0.00004070374759 -0.00011604807214 -0.00023467283368 -0.00009635717092 0.00031084863014 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.0183445666 Ag is ... -0.00000156344525 -0.00001031506256 0.00002614137981 0.00001762394435 0.00002928457892 0.00000196692456 -0.00000408797525 -0.00001856277432 0.00000146123376 -0.00003240728703 0.00001258613963 -0.00003451414912 0.00001402625218 -0.00003798849979 -0.00005034031138 -0.00020472007572 0.00026021935144 0.00001940314833 -0.00006886927372 0.00191545534095 0.00002737460834 -0.00007579995134 -0.00276334618407 0.00003365517172 0.00005660805389 0.00200945372096 -0.00000017143420 0.00011587611869 0.00048939082688 -0.00002505597121 -0.00017091236109 0.00191614079358 -0.00000101616960 -0.00008263901385 0.00057432321092 0.00000957078913 0.00011721384936 0.00061261127792 0.00002952371422 -0.00011995777270 0.00056543365838 -0.00003705101846 0.00011145365476 -0.00288246975309 0.00001114991458 -0.00001386407282 0.00010084519256 -0.00000368661307 -0.00001074706157 0.00003483960970 -0.00000893234274 0.00003137384070 0.00022377586695 -0.00000372670517 0.00001051017803 0.00002133122250 0.00000877481498 -0.00002831796047 tang*gmat*Ag -0.0181933134 pred-step length set to 0.2 pred-step by Branin used 0.00001718693539 0.00011339336258 -0.00028737188377 -0.00019373981493 -0.00032192503498 -0.00002162237882 0.00004493906425 0.00020406036189 -0.00001606332576 0.00035625292880 -0.00013835928633 0.00037941363926 -0.00015419042677 0.00041760713572 0.00055339045664 0.00225048540769 -0.00286058829912 -0.00021329858360 0.00075707912381 -0.02105657825027 -0.00030092875062 0.00083326798207 0.03037743241181 -0.00036997091062 -0.00062229167703 -0.02208990134676 0.00000188457413 -0.00127382482299 -0.00537986765911 0.00027543999960 0.00187883759450 -0.02106411342310 0.00001117074056 0.00090844971663 -0.00631352836751 -0.00010521157341 -0.00128853048061 -0.00673442864196 -0.00032455384654 0.00131869439798 -0.00621580561995 0.00040730141429 -0.00122520872845 0.03168695641841 -0.00012257088108 0.00015240759103 -0.00110859002708 0.00004052689451 0.00011814232267 -0.00038299142364 0.00009819313971 -0.00034489226535 -0.00245996549866 0.00004096762652 -0.00011553826461 -0.00023449388046 -0.00009646143881 0.00031129900960 along NT |Ag| = 0.0181934151 at node 4 ketten-point nach predictor phi & psi is { 158.437024, -102.629064 }, smallest SVD of gmat(i,j) is 0.00706883351 Product of SVD of gmat(i,i) is 2.85698505E-14 vector of singular values 2.6614157296 2.1666969461 1.6560798507 0.7959184466 0.3267108706 7.4062838997 5.3246555356 4.4548730628 4.2084498242 3.8274926273 3.7202379528 3.4031504768 3.1810259868 3.0544992859 2.9166354168 2.8031227090 2.7647835794 2.6767276718 2.3651408430 2.0720409613 1.8892503431 1.7247710293 1.5413713930 1.4527049799 1.1485855522 0.9294027199 0.9000201567 0.8744674663 0.7021807169 0.6316179962 0.6570940754 0.5623560782 0.5068859489 0.4710254802 0.4493868428 0.4157754709 0.4123918336 0.3113910201 0.2981702046 0.2659243983 0.2566872080 0.2493431294 0.2478409618 0.2354012552 0.2131029934 0.2001394612 0.1930203483 0.1583527574 0.1670904048 0.1219472073 0.0989153895 0.0888491849 0.0723885525 0.0549614801 0.0343748335 0.0258238259 0.0070688335 0.0112232803 5 1.08236952837863 1.50785144769455 109.04475396859475 1.22949815076410 120.56909953522729 1.08146781666651 108.62885793142337 -52.76066753336339 1.08077528508740 113.37646180918604 -174.10420166375050 1.35554601295633 115.45194870428220 -116.32013238889380 1.46878420623136 127.85394069499746 178.71519755786522 1.53059768672155 103.74167454321152 158.43702396264396 1.23332356494834 118.61697714514710 73.55137122321466 1.08349422268816 108.93253678871785 -89.82030953683999 0.99426384821173 117.39227251596779 10.06209476368679 1.52745601219944 114.66680069422699 32.21634425554961 1.07603752441820 110.40021313564709 -68.31555794757389 1.08410274539137 109.27042831387453 -188.04327231156671 1.08267776668741 112.20428729903803 50.59998809231491 1.34429680104002 118.26663766610149 -102.62906394773626 1.45473500833152 123.14691914057936 176.48167315027095 1.08238914259930 110.57900233624001 120.52252607056103 0.99016776326242 119.10705406860767 -1.69359943337312 1.07698536169805 108.63796705531611 0.88624619369096 1.08344051534117 110.57776260519790 smallest SVD of gmat(i,j) is 0.00706883351 Product of SVD of gmat(i,i) is 2.85698505E-14 vector of singular values 2.6614157296 2.1666969461 1.6560798507 0.7959184466 0.3267108706 7.4062838997 5.3246555356 4.4548730628 4.2084498242 3.8274926273 3.7202379528 3.4031504768 3.1810259868 3.0544992859 2.9166354168 2.8031227090 2.7647835794 2.6767276718 2.3651408430 2.0720409613 1.8892503431 1.7247710293 1.5413713930 1.4527049799 1.1485855522 0.9294027199 0.9000201567 0.8744674663 0.7021807169 0.6316179962 0.6570940754 0.5623560782 0.5068859489 0.4710254802 0.4493868428 0.4157754709 0.4123918336 0.3113910201 0.2981702046 0.2659243983 0.2566872080 0.2493431294 0.2478409618 0.2354012552 0.2131029934 0.2001394612 0.1930203483 0.1583527574 0.1670904048 0.1219472073 0.0989153895 0.0888491849 0.0723885525 0.0549614801 0.0343748335 0.0258238259 0.0070688335 0.0112232803 kette( 5) angstroem,degree in Vri2 1 ch2 1.08236953 2 cc3 1.50785145 3 cch3 109.044754 4 oc4 1.22949815 5 occ4 120.5691 6 hc5 1.08146782 7 hcc5 108.628858 8 dih5 -52.7606675 9 hc6 1.08077529 10 hcc6 113.376462 11 dih6 -174.104202 12 nc7 1.35554601 13 ncc7 115.451949 14 dih7 -116.320132 15 cn8 1.46878421 16 cnc8 127.853941 17 dih8 178.715198 18 cc9 1.53059769 19 ccn9 103.741675 20 dih9 158.437024 21 oc10 1.23332356 22 occ10 118.616977 23 dih10 73.5513712 24 hc11 1.08349422 25 hcn11 108.932537 26 dih11 -89.8203095 27 hn12 0.994263848 28 hnc12 117.392273 29 dih12 10.0620948 30 cc13 1.52745601 31 ccn13 114.666801 32 dih13 32.2163443 33 hc14 1.07603752 34 hcc14 110.400213 35 dih14 -68.3155579 36 hc15 1.08410275 37 hcc15 109.270428 38 dih15 -188.043272 39 hc16 1.08267777 40 hcc16 112.204287 41 dih16 50.5999881 42 nc17 1.3442968 43 ncc17 118.266638 44 dih17 -102.629064 45 cn18 1.45473501 46 cnc18 123.146919 47 dih18 176.481673 48 hc19 1.08238914 49 hcn19 110.579002 50 dih19 120.522526 51 hn20 0.990167763 52 hnc20 119.107054 53 dih20 -1.69359943 54 hc21 1.07698536 55 hcn21 108.637967 56 dih21 0.886246194 57 hc22 1.08344052 58 hcn22 110.577763 Energy -492.625985 at iter 0kete( 5) iterNT= 1 Diag of Hessian 0.37853450000000 0.32976080000000 0.25603580000000 0.81675740000000 0.64854740000000 0.38080350000000 0.25802000000000 0.20282940000000 0.37970070000000 0.27352060000000 0.19379100000000 0.51894600000000 0.69674660000000 0.13475280000000 0.37436300000000 0.57353450000000 0.05704740000000 0.31281430000000 0.48029880000000 0.43702230000000 0.80377910000000 0.66409040000000 0.15554090000000 0.36793280000000 0.31655600000000 0.26573080000000 0.53113870000000 0.34214560000000 0.05028600000000 0.31747320000000 0.52661530000000 0.40439520000000 0.39561800000000 0.27440860000000 0.20944350000000 0.37177570000000 0.27291160000000 0.21615330000000 0.37481650000000 0.26181510000000 0.20846140000000 0.54950560000000 0.72926190000000 0.14839820000000 0.38778160000000 0.43633470000000 0.05405030000000 0.37340180000000 0.29785780000000 0.21025010000000 0.54845330000000 0.31876570000000 0.04162050000000 0.39346850000000 0.29329490000000 0.21803290000000 0.37101640000000 0.29865320000000 eigenvalues of H -0.00444228784 -0.00110010391 0.0131094486 0.0251632323 0.0285319366 0.0553187181 0.0694981614 0.0763438663 0.0829889386 0.126398033 0.141567015 0.146919815 0.148756412 0.181737722 0.189979389 0.205787827 0.212906417 0.221191555 0.240510873 0.260042345 0.264733896 0.269719117 0.275925878 0.281871087 0.297489587 0.29953997 0.313487747 0.33884236 0.351094327 0.354732557 0.356714828 0.361976587 0.367885754 0.37550485 0.380781817 0.381860257 0.384022126 0.393280948 0.395412137 0.40259347 0.406414576 0.406938219 0.413288737 0.428748898 0.464315706 0.486731735 0.494290319 0.509434768 0.528483108 0.544747491 0.574078754 0.595889179 0.673668893 0.783651007 0.836059465 0.884429536 1.16508659 1.2401263 first 10 eigenvector componentes phi psi of H 1 -0.0388261207 -0.00531727954 2 0.473259477 0.0296584678 3 -0.22043734 0.0176294666 4 -0.0387235303 -0.00646012296 5 0.0525212316 0.013128488 6 -0.0320367699 0.00408139576 7 -0.16762079 0.011705467 8 0.0119099305 0.00980608377 9 -0.0671369124 -0.0191927426 10 -0.229229086 0.00324372139 det of Hessian 3.46763845E-37 grad -0.00000060000000 0.00004550000000 0.00001380000000 -0.00009290000000 0.00035200000000 0.00004860000000 0.00011580000000 -0.00015130000000 0.00016040000000 -0.00022590000000 0.00053510000000 -0.00005210000000 -0.00004060000000 -0.00102640000000 -0.00035500000000 0.00067690000000 0.00102190000000 0.00003960000000 -0.00254460000000 -0.00086550000000 0.00014580000000 -0.00033780000000 0.00155340000000 0.00001760000000 -0.00047760000000 0.00012880000000 0.00007710000000 0.00028480000000 0.00008030000000 -0.00023150000000 0.00051300000000 -0.00245910000000 0.00022560000000 -0.00018650000000 -0.00013640000000 0.00002190000000 -0.00004340000000 0.00052970000000 -0.00025720000000 0.00018530000000 -0.00013510000000 0.00065910000000 -0.00232120000000 0.00405810000000 0.00009760000000 0.00150260000000 -0.00108920000000 -0.00004990000000 -0.00007310000000 0.00054340000000 0.00001540000000 0.00003040000000 0.00064000000000 0.00011470000000 -0.00015220000000 0.00039250000000 0.00062240000000 -0.00002950000000 gradcont 0.00003056450457 0.00000161997030 -0.00008009588591 -0.00031347677295 0.00028003075898 0.00025804746549 -0.00019038074481 -0.00022609835783 -0.00008226661802 0.00006997884204 0.00001103171381 -0.00028996536487 0.00017868638192 0.00024146714788 -0.00009852546756 0.00063034646362 0.00063484066139 -0.00062643594068 0.00046264055165 -0.00070572864138 -0.00036878856987 0.00036462145856 -0.00009409653024 0.00050085447462 -0.00084401348216 -0.00073139406495 0.00054233166219 -0.00004775600615 -0.00137010259126 -0.00021938828068 -0.00010398733453 -0.00170508951176 0.00027464203380 0.00032081068292 0.00079477810801 0.00011201303535 -0.00004291395510 0.00088691999229 -0.00018739656327 -0.00001099420859 0.00090572268108 0.00062890482676 -0.00045296402228 -0.00048339355977 -0.00008357222728 -0.00012995268256 -0.00010130234124 0.00008557184628 -0.00010912439965 0.00008193565018 -0.00007895381093 0.00007339734380 0.00027142071729 0.00025415863978 -0.00004845352561 0.00033351546943 -0.00015739945411 0.00014346049390 full gradient norm 0.00212171213 projector by dyadic product print rgeq leave out rgrad 0.00000444963681 -0.00000221906786 -0.00000488365620 0.00000337974185 -0.00002007407232 0.00000231166257 0.00000092076256 -0.00000166242918 -0.00000245078714 -0.00000093868010 0.00001734390570 0.00002701097670 0.00001848075068 -0.00001083387681 0.00000184100127 -0.00001902411309 0.00001996789620 0.00000231684822 -0.00013163105013 0.00004444455324 0.00001442528232 -0.00005241135960 0.00000736952987 -0.00000057869252 -0.00000377574595 0.00000196995544 0.00000253369643 0.00000723829665 -0.00000133579510 0.00000524380580 0.00000845712202 -0.00006944354008 -0.00000281190506 0.00000900510518 0.00000700968542 -0.00000015008074 -0.00000249794184 -0.00000514069884 0.00000159388653 0.00001537972133 -0.00002459711446 0.00005280694029 -0.00005626956929 0.00003530683497 0.00000746398293 0.00005040861393 -0.00000958764993 0.00000556184430 -0.00000232092404 0.00001419806227 0.00000319671104 0.00001710262307 0.00000601809845 0.00000604864796 -0.00000904279642 0.00000174227149 0.00000036890557 PES reduced grad norm 0.000204090104 tang from rgeq is -0.00009652873371 -0.00059820056727 0.00156303185492 0.00087520701755 0.00184730350139 0.00011625528012 -0.00025596114779 -0.00106855098226 0.00009496915557 -0.00186769583314 0.00081726583576 -0.00176841881267 0.00085412343223 -0.00231666191515 -0.00249588091133 -0.01253117647446 0.01461348833473 0.00101001020288 -0.00510882043064 0.11586071108921 0.00148149892269 -0.00454711381532 -0.14985901913724 0.00174671090088 0.00384837970781 0.12106047198364 -0.00002850920180 0.00626507497518 0.03075256278734 -0.00145792052497 -0.01011671951384 0.11664714149188 -0.00015860402215 -0.00442076369732 0.02428159632672 0.00051421127659 0.00680689722819 0.02557152786057 0.00186018574332 -0.00707685415485 0.02308770980110 -0.00199404635608 0.00629672265157 -0.15428367235290 0.00062500324509 -0.00071210320604 0.00319331827262 -0.00019766838276 -0.00060773237228 0.00203604162272 -0.00049587495757 0.00174144035674 0.00931347584062 -0.00019227382845 0.00059809103423 0.00128771589008 0.00050411597878 -0.00157765379722 test: rgeq*tang gives 6.57079191E-20 1.71444762E-19 5.36085829E-19 5.13937241E-19 1.47362557E-18 3.03618919E-19 -1.80940796E-19 -3.31189882E-19 1.55774653E-19 -1.06143816E-19 1.73429996E-19 -4.73385538E-19 1.89163633E-18 -1.50348348E-19 4.396101E-19 -9.86793384E-20 2.14616973E-18 2.40980873E-19 1.50526225E-17 -4.70209165E-17 -2.23786105E-18 -8.9158688E-18 9.46940483E-18 -3.44573003E-18 -1.15884695E-18 -1.65572707E-17 2.99592906E-18 -4.02901809E-18 3.85492635E-19 -3.71423947E-18 1.78180792E-17 1.68191097E-17 -9.61038288E-19 -4.77430121E-18 -4.89209173E-18 -3.72403329E-19 1.18129332E-18 5.40830537E-19 -1.49967183E-18 9.7763484E-19 3.79121359E-18 4.9670012E-18 -1.15704701E-17 -2.30223555E-18 -1.21972744E-19 1.00356464E-17 -5.00765878E-18 -4.7433845E-20 -1.0977547E-18 2.37169225E-18 4.46598121E-19 -2.87906499E-18 -1.93716435E-18 7.28448335E-20 -5.14996032E-19 1.0977547E-18 -1.04015646E-18 tang * gmat * told -0.998188259 tcov is 0.00055395908577 0.00184821824440 0.00379715484913 0.00134002074037 0.00452675288773 -0.04521138314239 -0.08554906897644 0.16579170194259 -0.12520197740721 0.21165255716545 -0.43285295985974 0.18305831989250 0.60723289242787 0.34423690271376 0.13926969107250 -1.06021719298592 -0.98111764316235 0.26470553294019 3.01761475778386 0.83117818593729 -0.03588521349648 0.10638228582004 -0.95148313882824 -0.10375312062163 0.04725192460785 -0.03306215165805 -0.00937736964184 -0.08747132920324 -0.36359572389300 0.04487748659304 -1.40149067214153 1.36662765418676 -0.05464789240764 0.06184347863745 0.25603578879886 -0.06370220328318 0.13367725135285 -0.20973694254199 0.13194614632920 -0.15054518413962 0.00151888900114 -0.00392463267522 1.59959988890987 -3.97229170210325 0.06028321054080 -0.74324792354905 0.95366738495879 0.14614255462938 0.00494790969135 -0.52605896349544 0.03232119825599 0.13972381652465 -0.62951219453479 -0.04807638877425 0.13003758171109 -0.30230285131383 -0.40126624121963 0.13324788807847 detK is 3.1895363E-35 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 5 |rgnorm| 0.000204090104 pred-step length 0.2 pred-step by tangent would be 0.00001930574674 0.00011964011345 -0.00031260637098 -0.00017504140351 -0.00036946070028 -0.00002325105602 0.00005119222956 0.00021371019645 -0.00001899383111 0.00037353916663 -0.00016345316715 0.00035368376253 -0.00017082468645 0.00046333238303 0.00049917618227 0.00250623529489 -0.00292269766695 -0.00020200204058 0.00102176408613 -0.02317214221784 -0.00029629978454 0.00090942276306 0.02997180382745 -0.00034934218018 -0.00076967594156 -0.02421209439673 0.00000570184036 -0.00125301499504 -0.00615051255747 0.00029158410499 0.00202334390277 -0.02332942829838 0.00003172080443 0.00088415273946 -0.00485631926534 -0.00010284225532 -0.00136137944564 -0.00511430557211 -0.00037203714866 0.00141537083097 -0.00461754196022 0.00039880927122 -0.00125934453031 0.03085673447058 -0.00012500064902 0.00014242064121 -0.00063866365452 0.00003953367655 0.00012154647446 -0.00040720832454 0.00009917499151 -0.00034828807135 -0.00186269516812 0.00003845476569 -0.00011961820685 -0.00025754317802 -0.00010082319576 0.00031553075944 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.0288080132 Ag is ... -0.00000234439589 -0.00001504435336 0.00003903760337 0.00002189699108 0.00004568856329 0.00000296218369 -0.00000670484288 -0.00002631657094 0.00000230451107 -0.00004647197195 0.00002116113522 -0.00004385299390 0.00002195821064 -0.00005844104340 -0.00006182689158 -0.00031389640727 0.00036636156708 0.00002538511997 -0.00012963565772 0.00289291838553 0.00003698015632 -0.00011366666363 -0.00374084702367 0.00004355954568 0.00009614425791 0.00302197392000 -0.00000070606888 0.00015699435464 0.00076935118486 -0.00003648958633 -0.00025192727577 0.00291232744362 -0.00000399270287 -0.00011026523889 0.00060114210311 0.00001282687956 0.00016991937347 0.00063311632917 0.00004650279697 -0.00017631810530 0.00057078609541 -0.00004926385478 0.00015664137397 -0.00385052303516 0.00001562428767 -0.00001717959244 0.00007909885115 -0.00000479691457 -0.00001534311365 0.00005104906613 -0.00001228329711 0.00004333725989 0.00023221208353 -0.00000465452292 0.00001475884485 0.00003246773443 0.00001249186781 -0.00003870638945 tang*gmat*Ag -0.024950504 pred-step length set to 0.2 pred-step by Branin used 0.00001879236661 0.00012059354186 -0.00031292025273 -0.00017552337725 -0.00036623346569 -0.00002374447171 0.00005374513153 0.00021095014346 -0.00001847265518 0.00037251316556 -0.00016962485427 0.00035151978482 -0.00017601410513 0.00046845565539 0.00049559616554 0.00251615198232 -0.00293670574716 -0.00020348375594 0.00103914224433 -0.02318925021697 -0.00029642803002 0.00091113690503 0.02998613375656 -0.00034916754281 -0.00077067962400 -0.02422374227024 0.00000565975454 -0.00125844593151 -0.00616701709235 0.00029249568599 0.00201941564049 -0.02334483065326 0.00003200497680 0.00088387153531 -0.00481867539528 -0.00010281856586 -0.00136205116874 -0.00507497655204 -0.00037276025485 0.00141334255470 -0.00457534566238 0.00039489252821 -0.00125561648526 0.03086528212313 -0.00012524221843 0.00013770933525 -0.00063404590341 0.00003845143117 0.00012298836476 -0.00040920254567 0.00009846128104 -0.00034738572937 -0.00186138127343 0.00003731003862 -0.00011830494346 -0.00026025705438 -0.00010013315610 0.00031026528589 along NT |Ag| = 0.0249505125 at node 5 ketten-point nach predictor phi & psi is { 157.108378, -100.860614 }, smallest SVD of gmat(i,j) is 0.00713702817 Product of SVD of gmat(i,i) is 3.10306913E-14 vector of singular values 2.6610348210 2.1666967436 1.6564682213 0.7957577161 0.3266718192 7.4336802328 5.3241648944 4.4434303974 4.2117291655 3.8315087173 3.7192947706 3.4042215269 3.1818024781 3.0527292578 2.9142727355 2.8051215916 2.7689110024 2.6760815049 2.3658935263 2.0727118424 1.8910875908 1.7258221614 1.5376782128 1.4557984974 1.1481462762 0.9294300449 0.9022475766 0.8730130478 0.7011405735 0.6334292328 0.6570435809 0.5636379601 0.5068263531 0.4713366094 0.4491733890 0.4161430072 0.4120676300 0.3115136241 0.2982796246 0.2661163718 0.2568995375 0.2493072697 0.2478531908 0.2363355790 0.2232647257 0.2004680682 0.1937881746 0.1576900155 0.1672888525 0.1230877513 0.0987171995 0.0892966818 0.0728785751 0.0550352606 0.0343564754 0.0256104421 0.0071370282 0.0111831997 6 1.08237947286813 1.50791526303165 109.02682495865044 1.22940526781767 120.54811590316451 1.08145525163655 108.63193730065339 -52.74858098036179 1.08076550978186 113.39780524155125 -174.11392045207606 1.35573202916599 115.44186383884556 -116.29329185674310 1.46904646435798 127.99810558531483 178.54693671157801 1.53049000778386 103.80121300858680 157.10837778484628 1.23316670203205 118.66918144476853 75.26945014468906 1.08330945123103 108.88838009856386 -91.20822774368857 0.99426684322405 117.32016887478821 9.70875070937268 1.52761079420944 114.78250468840602 30.87878397530896 1.07605446071804 110.45085524464417 -68.59164771270581 1.08404833616398 109.19238852982038 -188.33404705137903 1.08248051050806 112.28526586305588 50.33784009401619 1.34450576911093 118.19469614025168 -100.86061353490123 1.45466873302137 123.15480930434971 176.44534499570639 1.08240949021497 110.58604905052454 120.49908049154638 0.99021986671460 119.08715033229751 -1.80024872523128 1.07700510531495 108.63118868130786 0.87133456277078 1.08338752717105 110.59553949674662 smallest SVD of gmat(i,j) is 0.00713702817 Product of SVD of gmat(i,i) is 3.10306913E-14 vector of singular values 2.6610348210 2.1666967436 1.6564682213 0.7957577161 0.3266718192 7.4336802328 5.3241648944 4.4434303974 4.2117291655 3.8315087173 3.7192947706 3.4042215269 3.1818024781 3.0527292578 2.9142727355 2.8051215916 2.7689110024 2.6760815049 2.3658935263 2.0727118424 1.8910875908 1.7258221614 1.5376782128 1.4557984974 1.1481462762 0.9294300449 0.9022475766 0.8730130478 0.7011405735 0.6334292328 0.6570435809 0.5636379601 0.5068263531 0.4713366094 0.4491733890 0.4161430072 0.4120676300 0.3115136241 0.2982796246 0.2661163718 0.2568995375 0.2493072697 0.2478531908 0.2363355790 0.2232647257 0.2004680682 0.1937881746 0.1576900155 0.1672888525 0.1230877513 0.0987171995 0.0892966818 0.0728785751 0.0550352606 0.0343564754 0.0256104421 0.0071370282 0.0111831997 kette( 6) angstroem,degree in Vri2 1 ch2 1.08237947 2 cc3 1.50791526 3 cch3 109.026825 4 oc4 1.22940527 5 occ4 120.548116 6 hc5 1.08145525 7 hcc5 108.631937 8 dih5 -52.748581 9 hc6 1.08076551 10 hcc6 113.397805 11 dih6 -174.11392 12 nc7 1.35573203 13 ncc7 115.441864 14 dih7 -116.293292 15 cn8 1.46904646 16 cnc8 127.998106 17 dih8 178.546937 18 cc9 1.53049001 19 ccn9 103.801213 20 dih9 157.108378 21 oc10 1.2331667 22 occ10 118.669181 23 dih10 75.2694501 24 hc11 1.08330945 25 hcn11 108.88838 26 dih11 -91.2082277 27 hn12 0.994266843 28 hnc12 117.320169 29 dih12 9.70875071 30 cc13 1.52761079 31 ccn13 114.782505 32 dih13 30.878784 33 hc14 1.07605446 34 hcc14 110.450855 35 dih14 -68.5916477 36 hc15 1.08404834 37 hcc15 109.192389 38 dih15 -188.334047 39 hc16 1.08248051 40 hcc16 112.285266 41 dih16 50.3378401 42 nc17 1.34450577 43 ncc17 118.194696 44 dih17 -100.860614 45 cn18 1.45466873 46 cnc18 123.154809 47 dih18 176.445345 48 hc19 1.08240949 49 hcn19 110.586049 50 dih19 120.49908 51 hn20 0.990219867 52 hnc20 119.08715 53 dih20 -1.80024873 54 hc21 1.07700511 55 hcn21 108.631189 56 dih21 0.871334563 57 hc22 1.08338753 58 hcn22 110.595539 Energy -492.625751 at iter 0kete( 6) iterNT= 1 Diag of Hessian 0.37851720000000 0.32967020000000 0.25605870000000 0.81702800000000 0.64874900000000 0.38083610000000 0.25805200000000 0.20283280000000 0.37970960000000 0.27350540000000 0.19366300000000 0.51844040000000 0.69731360000000 0.13422650000000 0.37372350000000 0.57440440000000 0.05613080000000 0.31254420000000 0.47282130000000 0.43665300000000 0.80482020000000 0.66294110000000 0.15412710000000 0.36834960000000 0.31725900000000 0.26638910000000 0.53103010000000 0.34200840000000 0.05034200000000 0.31730320000000 0.52651910000000 0.40202270000000 0.39546290000000 0.27431240000000 0.20876720000000 0.37190820000000 0.27348550000000 0.21603660000000 0.37530770000000 0.26220200000000 0.20785860000000 0.54900340000000 0.72615450000000 0.14841130000000 0.38789930000000 0.43601010000000 0.05378180000000 0.37334560000000 0.29788590000000 0.21024360000000 0.54824550000000 0.31859110000000 0.04137170000000 0.39340760000000 0.29333870000000 0.21807500000000 0.37111340000000 0.29854350000000 eigenvalues of H -0.00482652312 -0.00146398883 0.0129278786 0.0250724299 0.028391507 0.0549482206 0.0693422179 0.0763438628 0.082978243 0.126239146 0.141538604 0.146821671 0.148740709 0.181702806 0.189815913 0.205585716 0.212762379 0.221225771 0.240588074 0.259483411 0.26455456 0.269463116 0.275943459 0.281887123 0.297107106 0.299766276 0.312040869 0.338042266 0.351285935 0.35470154 0.356689632 0.361647918 0.367802649 0.375522479 0.380748221 0.381884496 0.383955538 0.393266593 0.395375517 0.402978761 0.406166394 0.406803918 0.413272535 0.428705861 0.464050255 0.486215924 0.49430978 0.509399655 0.528253496 0.544604297 0.574588374 0.595721509 0.673647546 0.782068293 0.836519248 0.88062135 1.16437672 1.23654715 first 10 eigenvector componentes phi psi of H 1 0.0348448889 0.00523581662 2 -0.431406688 -0.0293779103 3 0.198533348 -0.01714227 4 0.0344643608 0.00578334989 5 -0.0457203862 -0.0140691758 6 0.0286266323 -0.00380013101 7 0.145876009 -0.0114221383 8 -0.012949932 -0.00944953759 9 0.0607624531 0.0186158653 10 0.212164562 -0.0035507142 det of Hessian 4.72433814E-37 grad 0.00000340000000 0.00004110000000 0.00000890000000 -0.00008480000000 0.00030300000000 0.00004660000000 0.00010820000000 -0.00014140000000 0.00014670000000 -0.00020940000000 0.00050950000000 -0.00002400000000 -0.00003090000000 -0.00095840000000 -0.00032430000000 0.00063000000000 0.00096030000000 0.00003790000000 -0.00247440000000 -0.00075830000000 0.00014900000000 -0.00036180000000 0.00143950000000 0.00001580000000 -0.00044360000000 0.00011980000000 0.00007380000000 0.00026990000000 0.00007250000000 -0.00020780000000 0.00048870000000 -0.00233460000000 0.00020430000000 -0.00016220000000 -0.00011900000000 0.00001990000000 -0.00004360000000 0.00048150000000 -0.00023560000000 0.00018760000000 -0.00015020000000 0.00066070000000 -0.00220570000000 0.00377800000000 0.00009700000000 0.00143890000000 -0.00101390000000 -0.00004010000000 -0.00007040000000 0.00051500000000 0.00001770000000 0.00004430000000 0.00059590000000 0.00011210000000 -0.00014890000000 0.00036330000000 0.00057390000000 -0.00000420000000 gradcont 0.00003451481836 0.00000775940265 -0.00007425992454 -0.00028088442470 0.00024284118615 0.00024672637166 -0.00018323022725 -0.00020311353515 -0.00008178641919 0.00007483359940 0.00002149519814 -0.00022345752532 0.00015156088457 0.00022041704960 -0.00008254162734 0.00056791713455 0.00060224447107 -0.00058576782415 0.00042111076182 -0.00065928971571 -0.00034251040171 0.00034329074129 -0.00007591272697 0.00046096726803 -0.00079072349154 -0.00069325329210 0.00049006951076 -0.00004980650091 -0.00127774683972 -0.00021691829256 -0.00009619440411 -0.00160412353977 0.00023607890468 0.00031152353000 0.00075212377143 0.00009775684076 -0.00004158637198 0.00081044742405 -0.00014888443592 -0.00001338572896 0.00084291379677 0.00061827327962 -0.00043088752247 -0.00047168396097 -0.00008836686992 -0.00012117419405 -0.00009282355639 0.00009139646432 -0.00011054349946 0.00008065265167 -0.00008021496115 0.00006723068700 0.00028809869091 0.00026474975070 -0.00005214842809 0.00034384261975 -0.00015756139986 0.00015359583282 full gradient norm 0.00198467496 projector by dyadic product print rgeq leave out rgrad 0.00000805701229 -0.00000290876617 -0.00000833094548 0.00000399370106 -0.00004014418914 0.00000391072065 0.00000225297033 -0.00000339720238 -0.00000348864646 -0.00000193010234 0.00003200100620 0.00004895985926 0.00002358704383 -0.00002179721096 0.00000479553539 -0.00001181391088 0.00003627114415 0.00000351572590 -0.00024904667568 0.00008089361524 0.00002784006350 -0.00009860118856 0.00001367806956 -0.00000096524426 -0.00000661701315 0.00000283137457 0.00000503145180 0.00001391955762 -0.00000278836541 0.00001053625968 0.00002338685503 -0.00013074654910 -0.00000635218940 0.00001810399262 0.00001325914913 -0.00000043562035 -0.00000587820042 -0.00001175521872 0.00000307188003 0.00003089153633 -0.00004828904765 0.00010154805733 -0.00011687475274 0.00006799115660 0.00001387233057 0.00009962088134 -0.00001823077171 0.00001104951835 -0.00000512421102 0.00002694511167 0.00000644555362 0.00003203653429 0.00001121210658 0.00001189661882 -0.00001687370149 0.00000292486538 0.00000023370235 PES reduced grad norm 0.000388078164 tang from rgeq is -0.00010426475176 -0.00059033595062 0.00166533142515 0.00080632315098 0.00193592065245 0.00012635657714 -0.00032452159387 -0.00107333871067 0.00010190323748 -0.00190862476783 0.00097270097150 -0.00169111524691 0.00081425247206 -0.00258412504664 -0.00221130357884 -0.01286523500340 0.01571598958640 0.00098020939000 -0.00678362397275 0.11979944989154 0.00152017625695 -0.00513980445890 -0.15126694280783 0.00167005455907 0.00440202835454 0.12468174354264 -0.00000827628965 0.00628521835566 0.03314140100730 -0.00157537820356 -0.01031139264354 0.12107580102977 -0.00027661820405 -0.00412003511122 0.01723933151916 0.00051031606401 0.00694597256868 0.01782485270952 0.00202823363733 -0.00732363357885 0.01534240051642 -0.00202130687649 0.00664392523881 -0.15355765947148 0.00065162325373 -0.00067892433945 0.00067719999371 -0.00019553274466 -0.00062209698308 0.00215993593849 -0.00049933899681 0.00177329389872 0.00642617479779 -0.00018384155633 0.00060742292114 0.00139878447073 0.00052725938126 -0.00161306563164 test: rgeq*tang gives 4.14482007E-19 -8.91263949E-19 -1.26228754E-18 4.17375485E-19 1.84674358E-18 -4.23683564E-19 2.57663452E-19 1.49713073E-19 2.14114047E-19 6.66932567E-19 -1.74393496E-18 -1.77538106E-18 3.93282691E-18 4.89966208E-18 -2.23616698E-19 -1.08386336E-17 -5.06652757E-18 -1.60110403E-18 4.79166538E-18 2.05839594E-17 7.60635587E-19 -5.03137571E-18 2.34005557E-17 1.82900883E-18 2.34988115E-18 7.16753986E-18 2.34326371E-18 1.81328578E-18 1.52307112E-18 3.2184605E-18 -1.81329637E-17 -1.86660651E-17 -1.57783709E-18 1.92276479E-18 1.75208765E-18 -2.61891999E-19 2.92506946E-18 -2.48455939E-18 2.1017005E-18 -1.53267965E-18 -1.39479857E-18 -5.81064602E-18 2.025764E-17 -5.80454738E-17 2.30392962E-19 -1.04727154E-17 -5.87840865E-19 2.10064171E-19 6.77626358E-20 2.57498016E-19 -4.75926637E-19 1.63731469E-18 -4.49287451E-18 -5.65818009E-19 1.40268656E-18 -2.45300742E-18 -3.11708125E-18 tang * gmat * told -0.998175811 tcov is 0.00059117637582 0.00195549377687 0.00403520966779 0.00134934871785 0.00474178004873 -0.04460381323703 -0.08694160477770 0.14501667562765 -0.11834966510684 0.20213036523202 -0.42320871465667 0.15634176444288 0.50548178279772 0.35976599376432 0.12909066693751 -0.92281933905873 -0.92380137765066 0.26021728527811 2.90493085568339 0.85092416078458 -0.03546178531974 0.08794679891607 -0.94472997351243 -0.09974269439735 0.04431027312738 -0.02139038924764 -0.00991223798133 -0.08206802986619 -0.36607268343024 0.04777058278871 -1.42148930332393 1.34890116063938 -0.05402105193560 0.06811853574525 0.24033995729884 -0.06358945682765 0.13672712873079 -0.23013796104564 0.13185542083164 -0.15604282215480 -0.01747159210420 -0.01438585951694 1.66777890098094 -3.96523861969978 0.06507149740111 -0.78234358916943 0.86213646753945 0.14337289682895 0.01279320790082 -0.54323506135303 0.02932697639437 0.13844439577163 -0.64487600262954 -0.04141511544308 0.11795882939250 -0.30519807122039 -0.36602286959309 0.12123005878728 detK is 3.9192495E-35 dstep by linsolve dstep norm Chartesian whould be 0.0038268505 dstep norm by gmat whould be 0.00653976292 dstep is -0.00001565001822 0.00002989596733 -0.00001677829305 -0.00000872704126 0.00007422603606 -0.00001484984793 0.00007436276970 -0.00007943028674 0.00001361306088 -0.00002489864363 -0.00019272348993 -0.00007210429820 -0.00016420940100 0.00016395983102 -0.00011363206170 0.00038920894535 -0.00037240596733 -0.00004229838329 0.00055561339638 -0.00145304343249 0.00000709091617 0.00000560586248 0.00002602980544 0.00000849665221 -0.00007906322805 -0.00131952600499 0.00000107045901 -0.00014152959197 -0.00070765842535 0.00001863270638 -0.00006205842165 -0.00146443683440 0.00000893202348 0.00000794121560 0.00146266869812 0.00000372914940 -0.00005537175735 0.00154476759581 -0.00003383116239 -0.00004058205435 0.00162943053198 -0.00014287908088 0.00018035662580 -0.00018824607614 -0.00000397559022 -0.00017044516183 0.00015007601320 -0.00003723603406 0.00004852402172 -0.00006385116613 -0.00002386697556 0.00004118158407 0.00008514027006 -0.00004012850702 0.00003938160232 -0.00008772137140 0.00002384315612 -0.00017465280926 dstep phi & psi is -0.00145304343249 -0.00018824607614 point nach dstep addition in Bohr/radian 2.04538566254315 2.84957752279306 1.90286027549055 2.32323114538608 2.10403573932396 2.04363993724104 1.89605932679915 -0.92071583701732 2.04236497659990 1.97914015202538 -3.03905388539401 2.56189081300433 2.01467639361814 -2.02953686532905 2.77598259087317 2.23437757041914 3.11585948486016 2.89216542474356 1.81222853392631 2.74060541013920 2.33035504574166 2.07117352667623 1.31372575081959 2.04716721409034 1.90038167193329 -1.59320339270988 1.87889360043080 2.04748168040722 0.16874200639592 2.88678542927108 2.00327055655832 0.53747200837200 2.03345770069608 1.92773901194538 -1.19568741398307 2.04855873712110 1.90571131144214 -3.28550442159399 2.04555841491769 1.95970699355224 0.88019047170932 2.54060547565153 2.06306694668755 -1.76053802420541 2.74892226557327 2.14928645021434 3.07970227215023 2.04542080110697 1.93013917177413 2.10304183274559 1.87122098371938 2.07850403559959 -0.03133512709666 2.03520509857508 1.89601127975945 0.01511993551757 2.04733010277720 1.93008163447593 ketten-point nach dstep addition phi & psi { 157.025125, -100.871399 }, Nr j in vri2 is = 6 hypo |dstep| 0.00653976292 rg 0.000388078164 smallest SVD of gmat(i,j) is 0.00713908107 Product of SVD of gmat(i,i) is 3.10220003E-14 vector of singular values 2.6610825639 2.1666862063 1.6564253870 0.7957714210 0.3266758974 7.4368149698 5.3243947205 4.4426445554 4.2120066805 3.8316486453 3.7194271765 3.4041388898 3.1817678700 3.0528069829 2.9143026415 2.8051748511 2.7689844871 2.6761589461 2.3659716903 2.0727739237 1.8911252121 1.7258722694 1.5374799605 1.4559838974 1.1481325697 0.9294223882 0.9022290130 0.8730665945 0.7011575228 0.6334337990 0.6570256291 0.5636615547 0.5068223990 0.4713506517 0.4491256166 0.4161748822 0.4120609464 0.3115180057 0.2982839382 0.2661113010 0.2569069337 0.2493022048 0.2478427136 0.2363243850 0.2230840179 0.2004742560 0.1937548026 0.1576524341 0.1672956499 0.1231621712 0.0987074658 0.0893099891 0.0728775770 0.0550232543 0.0343425399 0.0255995840 0.0071390811 0.0111875495 6 1.08237119123735 1.50793108329204 109.02586363326400 1.22940064966755 120.55236874179350 1.08144739343753 108.63619797354302 -52.75313200059263 1.08077271350152 113.39637865434435 -174.12496269474735 1.35569387322476 115.43245533313889 -116.28389765034335 1.46898633287655 128.02040561540480 178.52559942121900 1.53046762444934 103.83304731148688 157.02512452807034 1.23317045438229 118.66950263703190 75.27094154269382 1.08331394746455 108.88385010924657 -91.28383101531811 0.99426740968641 117.31205982642943 9.66820486794932 1.52762065421040 114.77894900273479 30.79487792468413 1.07605918734005 110.45131024278584 -68.50784296882850 1.08405030954433 109.18921596179543 -188.24553838712504 1.08246260783268 112.28294068259969 50.43119958723174 1.34443016077759 118.20502981379748 -100.87139924065765 1.45466662923019 123.14504351586262 176.45394371793546 1.08238978575958 110.58882927219537 120.49542208918170 0.99020723685841 119.08950986327676 -1.79537054705245 1.07698387022919 108.63344508092884 0.86630849837765 1.08340014442254 110.58553262781865 smallest SVD of gmat(i,j) is 0.00713908107 Product of SVD of gmat(i,i) is 3.10220003E-14 vector of singular values 2.6610825639 2.1666862063 1.6564253870 0.7957714210 0.3266758974 7.4368149698 5.3243947205 4.4426445554 4.2120066805 3.8316486453 3.7194271765 3.4041388898 3.1817678700 3.0528069829 2.9143026415 2.8051748511 2.7689844871 2.6761589461 2.3659716903 2.0727739237 1.8911252121 1.7258722694 1.5374799605 1.4559838974 1.1481325697 0.9294223882 0.9022290130 0.8730665945 0.7011575228 0.6334337990 0.6570256291 0.5636615547 0.5068223990 0.4713506517 0.4491256166 0.4161748822 0.4120609464 0.3115180057 0.2982839382 0.2661113010 0.2569069337 0.2493022048 0.2478427136 0.2363243850 0.2230840179 0.2004742560 0.1937548026 0.1576524341 0.1672956499 0.1231621712 0.0987074658 0.0893099891 0.0728775770 0.0550232543 0.0343425399 0.0255995840 0.0071390811 0.0111875495 kette( 6) angstroem,degree in Vri2 1 ch2 1.08237119 2 cc3 1.50793108 3 cch3 109.025864 4 oc4 1.22940065 5 occ4 120.552369 6 hc5 1.08144739 7 hcc5 108.636198 8 dih5 -52.753132 9 hc6 1.08077271 10 hcc6 113.396379 11 dih6 -174.124963 12 nc7 1.35569387 13 ncc7 115.432455 14 dih7 -116.283898 15 cn8 1.46898633 16 cnc8 128.020406 17 dih8 178.525599 18 cc9 1.53046762 19 ccn9 103.833047 20 dih9 157.025125 21 oc10 1.23317045 22 occ10 118.669503 23 dih10 75.2709415 24 hc11 1.08331395 25 hcn11 108.88385 26 dih11 -91.283831 27 hn12 0.99426741 28 hnc12 117.31206 29 dih12 9.66820487 30 cc13 1.52762065 31 ccn13 114.778949 32 dih13 30.7948779 33 hc14 1.07605919 34 hcc14 110.45131 35 dih14 -68.507843 36 hc15 1.08405031 37 hcc15 109.189216 38 dih15 -188.245538 39 hc16 1.08246261 40 hcc16 112.282941 41 dih16 50.4311996 42 nc17 1.34443016 43 ncc17 118.20503 44 dih17 -100.871399 45 cn18 1.45466663 46 cnc18 123.145044 47 dih18 176.453944 48 hc19 1.08238979 49 hcn19 110.588829 50 dih19 120.495422 51 hn20 0.990207237 52 hnc20 119.08951 53 dih20 -1.79537055 54 hc21 1.07698387 55 hcn21 108.633445 56 dih21 0.866308498 57 hc22 1.08340014 58 hcn22 110.585533 Energy -492.62575 at iter 0kete( 6) iterNT= 2 Diag of Hessian 0.37853480000000 0.32965210000000 0.25604420000000 0.81702810000000 0.64880710000000 0.38085490000000 0.25803410000000 0.20280870000000 0.37969220000000 0.27354650000000 0.19367570000000 0.51857550000000 0.69765990000000 0.13414550000000 0.37381110000000 0.57468150000000 0.05607860000000 0.31257190000000 0.47234160000000 0.43685590000000 0.80484580000000 0.66313360000000 0.15407430000000 0.36833370000000 0.31733910000000 0.26639430000000 0.53102430000000 0.34205060000000 0.05039540000000 0.31728990000000 0.52693630000000 0.40215250000000 0.39545650000000 0.27433270000000 0.20878010000000 0.37190310000000 0.27349400000000 0.21606170000000 0.37534450000000 0.26219990000000 0.20786360000000 0.54927340000000 0.72638530000000 0.14824080000000 0.38791830000000 0.43621050000000 0.05381100000000 0.37339090000000 0.29784540000000 0.21020510000000 0.54829500000000 0.31856280000000 0.04135310000000 0.39345840000000 0.29331380000000 0.21806290000000 0.37108540000000 0.29859010000000 eigenvalues of H -0.004961243 -0.00149751782 0.0129442923 0.0250644362 0.0283906164 0.0549628231 0.0693731299 0.0763540648 0.0829610367 0.126187052 0.141521709 0.146810961 0.148743144 0.181708734 0.18982808 0.205618591 0.212750564 0.221260855 0.240598497 0.259476255 0.264542454 0.269467856 0.275906345 0.28190284 0.297100611 0.299785808 0.311968676 0.337979277 0.351303277 0.35470725 0.356690975 0.361649298 0.367786973 0.375511527 0.380780235 0.381898814 0.383961488 0.393292461 0.395382346 0.402999336 0.406152089 0.406800908 0.41326903 0.428682587 0.464141479 0.486308945 0.494333058 0.509305056 0.528235942 0.544658367 0.57460704 0.595818352 0.673799785 0.782100848 0.836560441 0.880908685 1.16500019 1.23741127 first 10 eigenvector componentes phi psi of H 1 0.0348880214 -0.00522721851 2 -0.432150558 0.0292530879 3 0.198824399 0.0170407274 4 0.0345277107 -0.00566339935 5 -0.0458652641 0.0141818272 6 0.0286664516 0.00381143393 7 0.146142951 0.01133505 8 -0.0129369799 0.00942605957 9 0.0608863259 -0.0185460732 10 0.212441291 0.00350799431 det of Hessian 4.98442221E-37 grad -0.00000460000000 0.00004410000000 0.00001710000000 -0.00008960000000 0.00034860000000 0.00004350000000 0.00010740000000 -0.00014010000000 0.00015210000000 -0.00021080000000 0.00048510000000 -0.00007320000000 -0.00005280000000 -0.00095050000000 -0.00033420000000 0.00064700000000 0.00093920000000 0.00003490000000 -0.00226080000000 -0.00084910000000 0.00012290000000 -0.00026730000000 0.00144740000000 0.00001690000000 -0.00044360000000 0.00011860000000 0.00006980000000 0.00026000000000 0.00007630000000 -0.00022160000000 0.00047150000000 -0.00223800000000 0.00021380000000 -0.00018290000000 -0.00013470000000 0.00002090000000 -0.00003840000000 0.00050070000000 -0.00024230000000 0.00015920000000 -0.00010300000000 0.00056750000000 -0.00211990000000 0.00376670000000 0.00008440000000 0.00135950000000 -0.00101110000000 -0.00005200000000 -0.00006630000000 0.00049550000000 0.00001140000000 0.00001230000000 0.00059360000000 0.00010170000000 -0.00013400000000 0.00036600000000 0.00058260000000 -0.00005000000000 gradcont 0.00002144864254 -0.00000187553106 -0.00007434762549 -0.00030470145868 0.00027578897100 0.00023474736001 -0.00017542289123 -0.00022423780261 -0.00007245315905 0.00005808184220 -0.00000613442335 -0.00037384075424 0.00019079560203 0.00024498387749 -0.00013347757162 0.00067015611500 0.00059509085720 -0.00063946987487 0.00054535070231 -0.00072655225657 -0.00028871100982 0.00027978081352 -0.00007190682991 0.00045872192702 -0.00074785467330 -0.00062823874864 0.00058865512494 -0.00003884226728 -0.00130561223725 -0.00009882190495 -0.00016808587813 -0.00162651401071 0.00026673150327 0.00029743467166 0.00076480394333 0.00011616043850 -0.00004640650247 0.00087453930082 -0.00019862037414 -0.00001125302428 0.00089107763545 0.00050088104932 -0.00035714977986 -0.00036386586579 -0.00007019941971 -0.00010653251072 -0.00011394403621 0.00006904247787 -0.00009305091840 0.00006051867382 -0.00006440619322 0.00005528510034 0.00018924691792 0.00021028584391 -0.00003885511880 0.00026786579414 -0.00010781052084 0.00011041743738 full gradient norm 0.00199980033 projector by dyadic product print rgeq leave out rgrad 0.00000012310732 -0.00000053336416 -0.00000037549708 0.00000045391288 0.00000058570905 0.00000020484958 -0.00000005069150 -0.00000013858645 -0.00000022021103 -0.00000038556894 0.00000082406290 0.00000079534800 0.00000246035563 -0.00000060439972 -0.00000043374947 -0.00000392290700 0.00000205678948 0.00000002772430 -0.00000386316767 0.00000200393886 0.00000002049125 -0.00000036571803 0.00000134197587 -0.00000010318635 -0.00000041509658 -0.00000002871216 0.00000005544859 0.00000038653437 -0.00000005690166 -0.00000016498520 -0.00000041713961 -0.00000286817979 0.00000015811228 -0.00000003702830 -0.00000056375214 0.00000027576471 -0.00000014283072 0.00000044421647 -0.00000024074991 0.00000026743872 0.00000035733183 0.00000041224791 -0.00000142893057 0.00000403655441 0.00000009253436 0.00000121305354 -0.00000129965522 -0.00000012453795 -0.00000009777908 0.00000051835298 -0.00000001417602 -0.00000013751594 0.00000061387611 0.00000007447419 -0.00000009990751 0.00000051021197 0.00000079189677 PES reduced grad norm 9.08812512E-06 tang from rgeq is -0.00010308162549 -0.00058581405284 0.00167644614334 0.00080919566133 0.00192933293663 0.00012856428790 -0.00033422988910 -0.00106959142627 0.00010209823721 -0.00191332747235 0.00100059686116 -0.00170084352048 0.00079723385087 -0.00262079129391 -0.00221044376689 -0.01277546237522 0.01599898398854 0.00097095520427 -0.00688297973571 0.11949633359847 0.00152244398727 -0.00515791880626 -0.15164541253497 0.00167537138365 0.00440532171578 0.12435296342349 -0.00000255034153 0.00630134890491 0.03315448991699 -0.00158118967129 -0.01027798186162 0.12076490787563 -0.00027596547144 -0.00413066013970 0.01725446453450 0.00051184313186 0.00693294412691 0.01785637137749 0.00202736056259 -0.00731200078749 0.01534356318685 -0.00201716565405 0.00664105633623 -0.15390346696846 0.00065690104942 -0.00064715943738 0.00061118500322 -0.00019421952411 -0.00062559559683 0.00217429190075 -0.00049898919637 0.00175815601765 0.00641767661788 -0.00018140556515 0.00060545825253 0.00140867285969 0.00053808588703 -0.00161594271225 test: rgeq*tang gives -3.22749331E-20 -7.1097828E-19 4.43845264E-19 7.53541686E-19 -4.35163177E-19 -1.22219244E-19 -6.27009522E-19 1.46939041E-18 -9.43382945E-19 6.81649764E-19 -4.11446254E-18 5.9694647E-19 6.61003336E-19 3.15689179E-18 -8.34327453E-20 -8.79220199E-18 -6.72226523E-18 2.54469873E-18 1.94936162E-17 6.79256896E-17 -2.38185665E-18 5.50232603E-18 -1.85256693E-18 -1.89592443E-18 4.08312232E-18 -2.08284872E-17 9.94893136E-19 6.52892996E-18 -1.10912347E-18 7.01618566E-18 -4.24755259E-18 8.0057319E-18 2.26602489E-18 -1.23656222E-18 1.90815347E-18 3.5194219E-19 5.64600399E-19 -7.59259158E-18 4.55280209E-20 -2.55128971E-18 3.91180991E-18 -1.95834017E-18 2.42115898E-17 -5.29141482E-17 -5.69206141E-19 -9.48338088E-18 6.59499853E-18 8.65667672E-19 -6.91178885E-19 -2.24971951E-18 -1.5900926E-18 1.32221843E-18 -8.64312419E-18 -4.59091857E-19 1.15196481E-18 -1.42301535E-18 -1.18584613E-20 tang * gmat * told -0.997902518 tcov is 0.00059629781086 0.00196340907587 0.00405444431656 0.00135142334358 0.00474087182819 -0.04471533419890 -0.08647641970301 0.14343546548272 -0.11754975685644 0.20075302294681 -0.42213997810339 0.15384473283151 0.49580978159385 0.36011907248984 0.12780818873592 -0.90986107039786 -0.92085043534939 0.25896775315822 2.89014423291528 0.84634601856669 -0.03550018430777 0.08741712189823 -0.94610260730182 -0.09958717835780 0.04522875631659 -0.02101903848135 -0.00997642269993 -0.08149699301198 -0.36486067057286 0.04836613324959 -1.42274389791591 1.34962969176894 -0.05381933900121 0.06830790535175 0.24052317549868 -0.06372664756312 0.13740864998120 -0.23019097322691 0.13194682669342 -0.15607788538145 -0.01817633122749 -0.01509336810869 1.66634849417432 -3.96494891062794 0.06459929292848 -0.78309402693911 0.85490185582292 0.14305562328768 0.01345292216638 -0.54366743605094 0.02932757699630 0.13823825666446 -0.64596614968431 -0.04141971524905 0.11774735284950 -0.30694206533811 -0.36572012370315 0.11985848946930 detK is 3.99963688E-35 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 6 |rgnorm| 9.08812512E-06 pred-step length 0.2 pred-step by tangent would be 0.00002061632510 0.00011716281057 -0.00033528922867 -0.00016183913227 -0.00038586658733 -0.00002571285758 0.00006684597782 0.00021391828525 -0.00002041964744 0.00038266549447 -0.00020011937223 0.00034016870410 -0.00015944677017 0.00052415825878 0.00044208875338 0.00255509247504 -0.00319979679771 -0.00019419104085 0.00137659594714 -0.02389926671969 -0.00030448879745 0.00103158376125 0.03032908250699 -0.00033507427673 -0.00088106434316 -0.02487059268470 0.00000051006831 -0.00126026978098 -0.00663089798340 0.00031623793426 0.00205559637232 -0.02415298157513 0.00005519309429 0.00082613202794 -0.00345089290690 -0.00010236862637 -0.00138658882538 -0.00357127427550 -0.00040547211252 0.00146240015750 -0.00306871263737 0.00040343313081 -0.00132821126725 0.03078069339369 -0.00013138020988 0.00012943188748 -0.00012223700064 0.00003884390482 0.00012511911937 -0.00043485838015 0.00009979783927 -0.00035163120353 -0.00128353532358 0.00003628111303 -0.00012109165051 -0.00028173457194 -0.00010761717741 0.00032318854245 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.0414089596 Ag is ... -0.00000310811213 -0.00001768653475 0.00005059507238 0.00002445645509 0.00005813528658 0.00000388690862 -0.00001012916378 -0.00003225699398 0.00000306925879 -0.00005774074932 0.00003025012673 -0.00005136710168 0.00002404939585 -0.00007918923999 -0.00006671133664 -0.00038524913593 0.00048358323743 0.00002933501406 -0.00020800100599 0.00360326100210 0.00004601008940 -0.00015591371400 -0.00458053659980 0.00005059367404 0.00013279783900 0.00374962022699 -0.00000005957166 0.00019037826540 0.00100012338135 -0.00004779140373 -0.00030994980694 0.00364124120908 -0.00000833411266 -0.00012461487208 0.00052156024922 0.00001547352488 0.00020913034764 0.00053987242281 0.00006115408871 -0.00022058926901 0.00046395307676 -0.00006095488495 0.00020067127354 -0.00464869136716 0.00001984177923 -0.00001955408939 0.00001826416143 -0.00000586715731 -0.00001889067030 0.00006566028095 -0.00001506309278 0.00005309331088 0.00019380922573 -0.00000548080175 0.00001827418978 0.00004254428984 0.00001625263989 -0.00004879734161 tang*gmat*Ag -0.0301899026 pred-step length set to 0.2 pred-step by Branin used 0.00002059040581 0.00011716852971 -0.00033517872910 -0.00016201742876 -0.00038513061761 -0.00002574972283 0.00006710298226 0.00021369389820 -0.00002033301291 0.00038251691450 -0.00020039894312 0.00034029321535 -0.00015932077095 0.00052460738901 0.00044194463969 0.00255217177683 -0.00320360871763 -0.00019433656815 0.00137795064943 -0.02387063377023 -0.00030480445163 0.00103288636721 0.03034482142183 -0.00033516946552 -0.00087974992050 -0.02484022422020 0.00000039464623 -0.00126120473885 -0.00662554806530 0.00031660517934 0.00205333400061 -0.02412224241327 0.00005521125199 0.00082553996841 -0.00345519619336 -0.00010250793524 -0.00138543223373 -0.00357650941192 -0.00040512936874 0.00146134450189 -0.00307356418959 0.00040380969748 -0.00132939314585 0.03079632840132 -0.00013144644393 0.00012954057625 -0.00012099515091 0.00003886833714 0.00012514560342 -0.00043498167881 0.00009978893311 -0.00035172888642 -0.00128393392708 0.00003630883559 -0.00012106158601 -0.00028184446287 -0.00010766936240 0.00032326924693 along NT |Ag| = 0.0301899064 at node 6 ketten-point nach predictor phi & psi is { 155.657438, -99.1068996 }, smallest SVD of gmat(i,j) is 0.00721092516 Product of SVD of gmat(i,i) is 3.37803667E-14 vector of singular values 2.6606795396 2.1666864773 1.6568351315 0.7955984170 0.3266338413 7.4647358350 5.3239889406 4.4311012487 4.2153128910 3.8360512345 3.7182964420 3.4052794799 3.1827120039 3.0512303757 2.9120549910 2.8074780753 2.7732040453 2.6751479091 2.3669126925 2.0735471872 1.8931703246 1.7268963347 1.5337490286 1.4590678361 1.1476825916 0.9297739336 0.9045345198 0.8716406009 0.7001163547 0.6569798825 0.6353538537 0.5651389268 0.5068127888 0.4717493035 0.4488556404 0.4165557374 0.4116977850 0.3116789114 0.2985022702 0.2663105035 0.2571369666 0.2494600126 0.2480155499 0.2399323116 0.2316070834 0.2007927422 0.1941662355 0.1569666754 0.1674751998 0.1243665866 0.0984769025 0.0897205957 0.0733560365 0.0550993543 0.0343244632 0.0253641151 0.0111496211 0.0072109252 7 1.08238208720796 1.50799308619125 109.00665930655509 1.22931491375936 120.53030238267243 1.08143376727466 108.64004269124908 -52.74088824202304 1.08076195373733 113.41829525930760 -174.13644470849576 1.35587394859128 115.42332692530415 -116.25383986081877 1.46922019984594 128.16663428794212 178.34204616106572 1.53036478599368 103.91199806868815 155.65743794813929 1.23300915885576 118.72868266704792 77.00957175371103 1.08313658346895 108.83344415138424 -92.70707103631902 0.99426761852414 117.23979811723176 9.28858892390612 1.52778819441144 114.89659637581157 29.41277523130586 1.07608840386859 110.49861019916163 -68.70581112963124 1.08399606469554 109.10983654138641 -188.45045728340403 1.08224822266049 112.36666955562104 50.25509732974157 1.34464384761000 118.12886119663635 -99.10689958509458 1.45459707078617 123.15246564421506 176.44701120639309 1.08241035399233 110.59599958715144 120.47049947462729 0.99026004287362 119.06935728239598 -1.86893454281758 1.07700308403241 108.62650876293569 0.85016000005078 1.08334316826485 110.60405459145768 smallest SVD of gmat(i,j) is 0.00721092516 Product of SVD of gmat(i,i) is 3.37803667E-14 vector of singular values 2.6606795396 2.1666864773 1.6568351315 0.7955984170 0.3266338413 7.4647358350 5.3239889406 4.4311012487 4.2153128910 3.8360512345 3.7182964420 3.4052794799 3.1827120039 3.0512303757 2.9120549910 2.8074780753 2.7732040453 2.6751479091 2.3669126925 2.0735471872 1.8931703246 1.7268963347 1.5337490286 1.4590678361 1.1476825916 0.9297739336 0.9045345198 0.8716406009 0.7001163547 0.6569798825 0.6353538537 0.5651389268 0.5068127888 0.4717493035 0.4488556404 0.4165557374 0.4116977850 0.3116789114 0.2985022702 0.2663105035 0.2571369666 0.2494600126 0.2480155499 0.2399323116 0.2316070834 0.2007927422 0.1941662355 0.1569666754 0.1674751998 0.1243665866 0.0984769025 0.0897205957 0.0733560365 0.0550993543 0.0343244632 0.0253641151 0.0111496211 0.0072109252 kette( 7) angstroem,degree in Vri2 1 ch2 1.08238209 2 cc3 1.50799309 3 cch3 109.006659 4 oc4 1.22931491 5 occ4 120.530302 6 hc5 1.08143377 7 hcc5 108.640043 8 dih5 -52.7408882 9 hc6 1.08076195 10 hcc6 113.418295 11 dih6 -174.136445 12 nc7 1.35587395 13 ncc7 115.423327 14 dih7 -116.25384 15 cn8 1.4692202 16 cnc8 128.166634 17 dih8 178.342046 18 cc9 1.53036479 19 ccn9 103.911998 20 dih9 155.657438 21 oc10 1.23300916 22 occ10 118.728683 23 dih10 77.0095718 24 hc11 1.08313658 25 hcn11 108.833444 26 dih11 -92.707071 27 hn12 0.994267619 28 hnc12 117.239798 29 dih12 9.28858892 30 cc13 1.52778819 31 ccn13 114.896596 32 dih13 29.4127752 33 hc14 1.0760884 34 hcc14 110.49861 35 dih14 -68.7058111 36 hc15 1.08399606 37 hcc15 109.109837 38 dih15 -188.450457 39 hc16 1.08224822 40 hcc16 112.36667 41 dih16 50.2550973 42 nc17 1.34464385 43 ncc17 118.128861 44 dih17 -99.1068996 45 cn18 1.45459707 46 cnc18 123.152466 47 dih18 176.447011 48 hc19 1.08241035 49 hcn19 110.596 50 dih19 120.470499 51 hn20 0.990260043 52 hnc20 119.069357 53 dih20 -1.86893454 54 hc21 1.07700308 55 hcn21 108.626509 56 dih21 0.85016 57 hc22 1.08334317 58 hcn22 110.604055 Energy -492.625531 at iter 0kete( 7) iterNT= 1 Diag of Hessian 0.37851550000000 0.32956440000000 0.25606800000000 0.81725650000000 0.64902860000000 0.38088980000000 0.25806810000000 0.20281100000000 0.37970290000000 0.27352870000000 0.19354250000000 0.51809060000000 0.69824410000000 0.13365620000000 0.37320220000000 0.57552560000000 0.05518970000000 0.31230500000000 0.46520230000000 0.43617930000000 0.80589920000000 0.66217400000000 0.15261160000000 0.36873690000000 0.31809550000000 0.26704310000000 0.53092250000000 0.34190480000000 0.05045490000000 0.31709690000000 0.52692190000000 0.39957500000000 0.39526630000000 0.27420570000000 0.20816880000000 0.37203060000000 0.27405010000000 0.21595820000000 0.37588680000000 0.26264830000000 0.20719830000000 0.54876880000000 0.72327950000000 0.14833550000000 0.38804360000000 0.43589990000000 0.05353490000000 0.37333380000000 0.29787470000000 0.21019740000000 0.54808170000000 0.31838340000000 0.04110540000000 0.39339850000000 0.29335980000000 0.21810660000000 0.37119050000000 0.29847610000000 eigenvalues of H -0.00537502391 -0.00184259912 0.0128032728 0.0249730307 0.0282698573 0.0545939914 0.0692317156 0.0763543579 0.0829490386 0.126052214 0.141511473 0.146707644 0.148724499 0.181672734 0.189679005 0.20541502 0.21260389 0.221292029 0.240656735 0.258860021 0.264374078 0.269249244 0.275924772 0.281917627 0.296128166 0.30045926 0.310688162 0.337226078 0.351509983 0.354680188 0.356665198 0.361333165 0.367705964 0.375520157 0.380747306 0.381925234 0.38390065 0.393281327 0.395343162 0.403406429 0.405827876 0.406745587 0.413255481 0.428649574 0.463877762 0.485764204 0.494364135 0.509331102 0.52801737 0.544510689 0.574988135 0.595682528 0.673856541 0.780412153 0.836966938 0.877173153 1.16404601 1.23420221 first 10 eigenvector componentes phi psi of H 1 -0.0310548628 -0.005118341 2 0.391517123 0.0288771853 3 -0.177751952 0.0164991473 4 -0.0304154754 -0.00496889831 5 0.0394101624 0.0151548026 6 -0.0254021194 0.00356353567 7 -0.12519654 0.0109865807 8 0.0139413123 0.00908505982 9 -0.0547453713 -0.0179189039 10 -0.19598875 0.00372377139 det of Hessian 6.28784278E-37 grad -0.00000030000000 0.00003910000000 0.00001190000000 -0.00008140000000 0.00029620000000 0.00004130000000 0.00009900000000 -0.00012950000000 0.00013750000000 -0.00019340000000 0.00045710000000 -0.00004350000000 -0.00004410000000 -0.00087720000000 -0.00030030000000 0.00059930000000 0.00087450000000 0.00003280000000 -0.00218170000000 -0.00073450000000 0.00012530000000 -0.00028920000000 0.00132390000000 0.00001460000000 -0.00040670000000 0.00010790000000 0.00006650000000 0.00024390000000 0.00006770000000 -0.00019590000000 0.00044680000000 -0.00210330000000 0.00019050000000 -0.00015610000000 -0.00011660000000 0.00001880000000 -0.00003900000000 0.00044790000000 -0.00021960000000 0.00016330000000 -0.00011910000000 0.00056550000000 -0.00199360000000 0.00347070000000 0.00008290000000 0.00128810000000 -0.00093110000000 -0.00004210000000 -0.00006350000000 0.00046460000000 0.00001340000000 0.00002570000000 0.00054580000000 0.00009850000000 -0.00012970000000 0.00033510000000 0.00053090000000 -0.00002410000000 gradcont 0.00002579834853 0.00000432092716 -0.00006800828626 -0.00027061644770 0.00023626551170 0.00022200219392 -0.00016746262239 -0.00019890165088 -0.00007213577845 0.00006309450153 0.00000469436158 -0.00029895789444 0.00016097984236 0.00022129968137 -0.00011283143798 0.00059880747315 0.00055829523339 -0.00058939333868 0.00049228555999 -0.00067133114497 -0.00026716574813 0.00026204665461 -0.00005679372966 0.00041438013969 -0.00069142611330 -0.00059078172719 0.00052811622326 -0.00004079854646 -0.00120378038488 -0.00010311776054 -0.00015494740139 -0.00151157750686 0.00022617156875 0.00028587208586 0.00071418466503 0.00010003692322 -0.00004382278215 0.00078810291562 -0.00015784629521 -0.00001249299355 0.00081731865998 0.00049361555950 -0.00033884812561 -0.00035093488531 -0.00007432098070 -0.00009941508905 -0.00010448988255 0.00007518893706 -0.00009392171235 0.00005751303728 -0.00006665499554 0.00005074954910 0.00020264510676 0.00021958152592 -0.00004160360936 0.00027555189215 -0.00010848590571 0.00012034748193 full gradient norm 0.00184429847 projector by dyadic product print rgeq leave out rgrad 0.00000400301162 -0.00000156345983 -0.00000402114300 0.00000064408827 -0.00002086023971 0.00000185572679 0.00000110648559 -0.00000198742225 -0.00000127212482 -0.00000170083222 0.00001589787498 0.00002391384875 0.00000624523598 -0.00001179264587 0.00000377948799 0.00000627328157 0.00002071077725 0.00000102943085 -0.00012550589621 0.00004090269436 0.00001334998096 -0.00004600812647 0.00000646127493 -0.00000089084184 -0.00000293407609 -0.00000017730858 0.00000295886171 0.00000737779449 -0.00000186535456 0.00000583952823 0.00001685742206 -0.00006697146654 -0.00000413955906 0.00001049826665 0.00000560553008 0.00000001018258 -0.00000414560586 -0.00000786064768 0.00000092934565 0.00001850365890 -0.00002493576233 0.00004885173786 -0.00006355585361 0.00004270579098 0.00000609124254 0.00005062557424 -0.00001111611512 0.00000516141099 -0.00000318612043 0.00001364438197 0.00000300105525 0.00001436873606 0.00000555689080 0.00000591353326 -0.00000770962050 0.00000211861728 0.00000084068497 PES reduced grad norm 0.000198382511 tang from rgeq is -0.00011100805081 -0.00057190342232 0.00178179480693 0.00074290966700 0.00200354958042 0.00013958103910 -0.00041381385822 -0.00106742401075 0.00010869763337 -0.00194835348269 0.00117148761155 -0.00163172173330 0.00074066529331 -0.00290775178167 -0.00191653891808 -0.01293923098471 0.01738464168544 0.00093331452451 -0.00869806417657 0.12248392087625 0.00155956555879 -0.00572843362320 -0.15362953514574 0.00159416704986 0.00494768858801 0.12694171860590 0.00002748132746 0.00634083956137 0.03531355824614 -0.00169087404038 -0.01037859875186 0.12423087160941 -0.00038840812248 -0.00381822612077 0.00984314721456 0.00050399191076 0.00704388636952 0.00977944423387 0.00217394949830 -0.00745288720223 0.00719554296600 -0.00203906319733 0.00693830954797 -0.15358699452623 0.00068079507722 -0.00059655376225 -0.00211648238785 -0.00019104260374 -0.00063714805642 0.00230687253854 -0.00050464237151 0.00177483663445 0.00334404713576 -0.00017155672840 0.00061705549925 0.00152845016066 0.00056518554141 -0.00164951808232 test: rgeq*tang gives 1.01379256E-20 6.3527471E-20 7.26784047E-19 4.56233121E-19 -2.37169225E-19 -3.84920226E-20 9.9558135E-19 -4.47339275E-20 8.02563718E-20 6.90808308E-19 1.86209606E-18 5.1997235E-19 1.1218422E-18 -1.5013659E-19 -5.67512075E-20 7.09072456E-18 3.09272905E-18 -4.14961441E-18 1.14781435E-17 -1.18923426E-17 2.84941883E-18 -8.71088683E-18 -1.11564827E-17 5.7450539E-18 -5.18998263E-18 9.93739054E-18 6.4927193E-18 3.53906247E-18 -2.4500428E-18 -6.70156586E-18 9.02513605E-19 1.5027635E-17 -1.34844998E-18 -1.00752981E-17 -2.27057769E-19 -2.18608616E-18 6.15231793E-18 -1.11342481E-18 2.6447545E-18 1.77596339E-18 6.6052688E-18 2.31578808E-18 -1.53109676E-17 -2.3190068E-17 3.93023288E-19 2.10741797E-18 -3.32883948E-18 -3.76082629E-19 0. 3.04931861E-18 1.31279519E-18 -2.09979468E-18 -1.92509413E-18 6.94567017E-20 -5.42101086E-19 -1.76182853E-19 4.48927462E-19 tang * gmat * told -0.997987187 tcov is 0.00063465515186 0.00206963534803 0.00429243878834 0.00135870342006 0.00493574736238 -0.04410034276684 -0.08701131604941 0.12084259339078 -0.10950119517641 0.18919544730532 -0.40986169094908 0.12424839095190 0.38362098513354 0.37436118499314 0.11572391244805 -0.75699407446787 -0.85761853481183 0.25196147405290 2.75105999597015 0.86223316045076 -0.03510754245742 0.06895294400188 -0.94172456687671 -0.09530383045668 0.04374929209045 -0.00922648622351 -0.01046833312062 -0.07510449913608 -0.36476659831239 0.05248124252548 -1.44196870400599 1.32579475860636 -0.05277308146530 0.07472114108693 0.22304433524103 -0.06363767967299 0.14127611416119 -0.25159146408598 0.13170802796775 -0.16064315796017 -0.03957540642966 -0.02659950498560 1.72747437239013 -3.95538678366096 0.06835062952307 -0.82249434484144 0.74987934614043 0.13941794547565 0.02253269192145 -0.56043714512647 0.02648291494705 0.13629683689567 -0.66270596769375 -0.03502931409120 0.10546974695298 -0.31354932400964 -0.33099765363176 0.10644520060661 detK is 4.54007696E-35 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 7 |rgnorm| 0.000198382511 pred-step length 0.2 pred-step by tangent would be 0.00002220161016 0.00011438068446 -0.00035635896139 -0.00014858193340 -0.00040070991608 -0.00002791620782 0.00008276277164 0.00021348480215 -0.00002173952667 0.00038967069654 -0.00023429752231 0.00032634434666 -0.00014813305866 0.00058155035633 0.00038330778362 0.00258784619694 -0.00347692833709 -0.00018666290490 0.00173961283531 -0.02449678417525 -0.00031191311176 0.00114568672464 0.03072590702915 -0.00031883340997 -0.00098953771760 -0.02538834372118 -0.00000549626549 -0.00126816791227 -0.00706271164923 0.00033817480808 0.00207571975037 -0.02484617432188 0.00007768162450 0.00076364522415 -0.00196862944291 -0.00010079838215 -0.00140877727390 -0.00195588884677 -0.00043478989966 0.00149057744045 -0.00143910859320 0.00040781263947 -0.00138766190959 0.03071739890525 -0.00013615901544 0.00011931075245 0.00042329647757 0.00003820852075 0.00012742961128 -0.00046137450771 0.00010092847430 -0.00035496732689 -0.00066880942715 0.00003431134568 -0.00012341109985 -0.00030569003213 -0.00011303710828 0.00032990361646 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.0522373541 Ag is ... -0.00000351926068 -0.00001883911065 0.00005827160466 0.00002429874301 0.00006495001122 0.00000464648920 -0.00001398019357 -0.00003436719520 0.00000346169621 -0.00006345975812 0.00003942240136 -0.00005285015598 0.00002507092361 -0.00009600121895 -0.00006182276841 -0.00042420278088 0.00057050201488 0.00003072930246 -0.00028779993548 0.00400407378362 0.00005088632357 -0.00018706314080 -0.00501718996432 0.00005198300637 0.00016196626421 0.00414849923692 0.00000091951072 0.00020789000997 0.00115646589757 -0.00005532540753 -0.00033811900649 0.00406107823297 -0.00001274985057 -0.00012454651949 0.00031098739948 0.00001644787357 0.00023013030380 0.00030845552915 0.00007112861438 -0.00024280750042 0.00022352692923 -0.00006571041220 0.00022531236859 -0.00501394950805 0.00002222279393 -0.00001837109335 -0.00007060266620 -0.00000600415814 -0.00002111382501 0.00007570995346 -0.00001632167427 0.00005762492900 0.00010801806531 -0.00000534732507 0.00001992464543 0.00005045188104 0.00001829098248 -0.00005276754160 tang*gmat*Ag -0.0326422179 pred-step length set to 0.2 pred-step by Branin used 0.00002156261218 0.00011542777696 -0.00035703181069 -0.00014887910272 -0.00039795060129 -0.00002846917401 0.00008565705122 0.00021056880111 -0.00002120991301 0.00038881977729 -0.00024154219572 0.00032381443750 -0.00015361027564 0.00058820225099 0.00037878989393 0.00259910273353 -0.00349548238063 -0.00018827932685 0.00176335854625 -0.02453307612630 -0.00031178197939 0.00114614128554 0.03074046832967 -0.00031850138671 -0.00099237199527 -0.02541797506474 -0.00000563386885 -0.00127374811656 -0.00708570007344 0.00033898037547 0.00207166495280 -0.02488234403970 0.00007811870395 0.00076310013478 -0.00190542881026 -0.00010077659808 -0.00141001504145 -0.00188991596739 -0.00043580708192 0.00148768859262 -0.00136955597410 0.00040260960011 -0.00138049541282 0.03072061396017 -0.00013615970250 0.00011256022144 0.00043258458216 0.00003678765093 0.00012936501780 -0.00046387707926 0.00010000337135 -0.00035306961021 -0.00066182981697 0.00003276321572 -0.00012207888007 -0.00030912013742 -0.00011206937980 0.00032330825678 along NT |Ag| = 0.0326422481 at node 7 ketten-point nach predictor phi & psi is { 154.251796, -97.346738 }, smallest SVD of gmat(i,j) is 0.00728545626 Product of SVD of gmat(i,i) is 3.68606271E-14 vector of singular values 2.6602583654 2.1666863196 1.6572613579 0.7954141988 0.3265889533 7.4931578711 5.3237367852 4.4195128328 4.2185875330 3.8408549645 3.7169851762 3.4064995474 3.1838074726 3.0498983106 2.9100027171 2.8101680986 2.7774118704 2.6737723433 2.3680647822 2.0744287301 1.8954196687 1.7278898868 1.5299985358 1.4621466531 1.1472221077 0.9305315700 0.9068538456 0.8702743500 0.6990820569 0.6569388869 0.6373933249 0.5668433458 0.5068551001 0.4722468988 0.4485256641 0.4169480905 0.4112965758 0.3119240908 0.2989117634 0.2665315237 0.2574579280 0.2341852532 0.2533365356 0.2486160072 0.2462444264 0.2011107916 0.1944225360 0.1562599083 0.1676510601 0.1256348857 0.0982140039 0.0900929413 0.0738217283 0.0551769054 0.0343061242 0.0251088971 0.0111149713 0.0072854563 8 1.08239349764789 1.50805416792402 108.98620289049232 1.22923613035205 120.50750149258742 1.08141870204058 108.64495047880773 -52.72882353832891 1.08075072993771 113.44057299171037 -174.15028405699223 1.35604530376643 115.41452570475182 -116.22013835407574 1.46942064677203 128.31555190624761 178.14176977174188 1.53026515289122 104.01303107193937 154.25179621674036 1.23284417098153 118.79435172594353 78.77087086290048 1.08296803983845 108.77658542390813 -94.16341374257890 0.99426463720993 117.16681772542458 8.88260821165736 1.52796757505321 115.01529403509167 27.98712192239513 1.07612974249543 110.54233261656888 -68.81498415946776 1.08394273603068 109.02904862983536 -188.55874149280888 1.08201760354594 112.45190783386829 50.17662755201071 1.34485689937840 118.04976463523163 -97.34673804749139 1.45452501819379 123.15891486989477 176.47179647742502 1.08242982117365 110.60341165674515 120.44392127556709 0.99031296236463 119.04912788370007 -1.90685459837974 1.07702042157490 108.61951415828604 0.83244872067686 1.08328386371885 110.62257879019658 smallest SVD of gmat(i,j) is 0.00728545626 Product of SVD of gmat(i,i) is 3.68606271E-14 vector of singular values 2.6602583654 2.1666863196 1.6572613579 0.7954141988 0.3265889533 7.4931578711 5.3237367852 4.4195128328 4.2185875330 3.8408549645 3.7169851762 3.4064995474 3.1838074726 3.0498983106 2.9100027171 2.8101680986 2.7774118704 2.6737723433 2.3680647822 2.0744287301 1.8954196687 1.7278898868 1.5299985358 1.4621466531 1.1472221077 0.9305315700 0.9068538456 0.8702743500 0.6990820569 0.6569388869 0.6373933249 0.5668433458 0.5068551001 0.4722468988 0.4485256641 0.4169480905 0.4112965758 0.3119240908 0.2989117634 0.2665315237 0.2574579280 0.2341852532 0.2533365356 0.2486160072 0.2462444264 0.2011107916 0.1944225360 0.1562599083 0.1676510601 0.1256348857 0.0982140039 0.0900929413 0.0738217283 0.0551769054 0.0343061242 0.0251088971 0.0111149713 0.0072854563 kette( 8) angstroem,degree in Vri2 1 ch2 1.0823935 2 cc3 1.50805417 3 cch3 108.986203 4 oc4 1.22923613 5 occ4 120.507501 6 hc5 1.0814187 7 hcc5 108.64495 8 dih5 -52.7288235 9 hc6 1.08075073 10 hcc6 113.440573 11 dih6 -174.150284 12 nc7 1.3560453 13 ncc7 115.414526 14 dih7 -116.220138 15 cn8 1.46942065 16 cnc8 128.315552 17 dih8 178.14177 18 cc9 1.53026515 19 ccn9 104.013031 20 dih9 154.251796 21 oc10 1.23284417 22 occ10 118.794352 23 dih10 78.7708709 24 hc11 1.08296804 25 hcn11 108.776585 26 dih11 -94.1634137 27 hn12 0.994264637 28 hnc12 117.166818 29 dih12 8.88260821 30 cc13 1.52796758 31 ccn13 115.015294 32 dih13 27.9871219 33 hc14 1.07612974 34 hcc14 110.542333 35 dih14 -68.8149842 36 hc15 1.08394274 37 hcc15 109.029049 38 dih15 -188.558741 39 hc16 1.0820176 40 hcc16 112.451908 41 dih16 50.1766276 42 nc17 1.3448569 43 ncc17 118.049765 44 dih17 -97.346738 45 cn18 1.45452502 46 cnc18 123.158915 47 dih18 176.471796 48 hc19 1.08242982 49 hcn19 110.603412 50 dih19 120.443921 51 hn20 0.990312962 52 hnc20 119.049128 53 dih20 -1.9068546 54 hc21 1.07702042 55 hcn21 108.619514 56 dih21 0.832448721 57 hc22 1.08328386 58 hcn22 110.622579 Energy -492.62533 at iter 0kete( 8) iterNT= 1 Diag of Hessian 0.37849510000000 0.32947880000000 0.25609190000000 0.81744380000000 0.64927920000000 0.38092790000000 0.25810280000000 0.20281060000000 0.37971430000000 0.27351110000000 0.19340540000000 0.51763650000000 0.69887140000000 0.13319690000000 0.37263380000000 0.57637290000000 0.05432230000000 0.31204420000000 0.45839010000000 0.43519670000000 0.80696230000000 0.66140720000000 0.15110560000000 0.36912300000000 0.31890940000000 0.26767920000000 0.53082950000000 0.34175670000000 0.05051850000000 0.31688110000000 0.52701160000000 0.39678710000000 0.39504380000000 0.27405190000000 0.20762480000000 0.37215170000000 0.27458220000000 0.21587230000000 0.37647830000000 0.26315630000000 0.20647410000000 0.54827920000000 0.72020740000000 0.14851650000000 0.38817580000000 0.43561410000000 0.05325540000000 0.37327900000000 0.29790230000000 0.21018580000000 0.54786420000000 0.31820040000000 0.04086290000000 0.39334290000000 0.29340610000000 0.21815120000000 0.37130000000000 0.29836210000000 eigenvalues of H -0.0058164522 -0.00217378029 0.0127023128 0.0248806482 0.0281702969 0.0542319077 0.0690973227 0.076355172 0.0829346589 0.125935439 0.141520077 0.14659281 0.148705062 0.181636413 0.189547904 0.205214466 0.212459415 0.221322612 0.240697363 0.258198321 0.264219505 0.269063505 0.275940617 0.281932614 0.294906345 0.301228312 0.309615087 0.336512568 0.351730823 0.354657579 0.356638916 0.361028612 0.367626635 0.37551805 0.380717035 0.381954542 0.383846939 0.393274698 0.395301887 0.403816353 0.405497457 0.406718613 0.413243815 0.428622351 0.463621341 0.485205113 0.494406759 0.509404639 0.527811414 0.544361104 0.575246446 0.595584709 0.673977932 0.778582842 0.837318064 0.873540846 1.16285606 1.2314955 first 10 eigenvector componentes phi psi of H 1 -0.0275229268 0.00498478298 2 0.353859674 -0.0284170445 3 -0.158381073 -0.0159069861 4 -0.0266117189 0.00425711181 5 0.0335343526 -0.0161595988 6 -0.0224157193 -0.00334312017 7 -0.105785595 -0.0105794582 8 0.0149229028 -0.00875640109 9 -0.0490967827 0.0172528067 10 -0.180954386 -0.00385653343 det of Hessian 7.63131792E-37 grad 0.00000370000000 0.00003370000000 0.00000690000000 -0.00007330000000 0.00024420000000 0.00003880000000 0.00008990000000 -0.00011820000000 0.00012240000000 -0.00017540000000 0.00042540000000 -0.00001590000000 -0.00003770000000 -0.00079870000000 -0.00026480000000 0.00055280000000 0.00080540000000 0.00002990000000 -0.00207990000000 -0.00061830000000 0.00012480000000 -0.00030290000000 0.00119190000000 0.00001200000000 -0.00036760000000 0.00009540000000 0.00006280000000 0.00022630000000 0.00005860000000 -0.00016920000000 0.00042090000000 -0.00195380000000 0.00016620000000 -0.00012890000000 -0.00009910000000 0.00001680000000 -0.00003990000000 0.00039300000000 -0.00019640000000 0.00016710000000 -0.00013260000000 0.00055480000000 -0.00185200000000 0.00315900000000 0.00008000000000 0.00120550000000 -0.00084650000000 -0.00003280000000 -0.00006030000000 0.00043000000000 0.00001450000000 0.00003660000000 0.00049480000000 0.00009420000000 -0.00012350000000 0.00030270000000 0.00047740000000 -0.00000080000000 gradcont 0.00002966693449 0.00000964429942 -0.00006130022642 -0.00023662066076 0.00019715655128 0.00020742943929 -0.00015822179692 -0.00017293657776 -0.00007142007694 0.00006695060098 0.00001416684451 -0.00022677856636 0.00013184711022 0.00019622762148 -0.00009201581679 0.00052627311751 0.00051635470252 -0.00053544351077 0.00043737140600 -0.00060959410039 -0.00024687964971 0.00024400272321 -0.00004504936467 0.00036834559188 -0.00063151737175 -0.00054895739314 0.00046681675704 -0.00004223560637 -0.00109447523792 -0.00010686289615 -0.00014022911029 -0.00138529918145 0.00018607864672 0.00027130947613 0.00065845752690 0.00008375088592 -0.00004053395225 0.00069857901888 -0.00011905544590 -0.00001319015118 0.00073838016696 0.00048261391292 -0.00031901304366 -0.00033319554408 -0.00007690786716 -0.00009260986296 -0.00009430466138 0.00007963373524 -0.00009288139525 0.00005238392879 -0.00006901268113 0.00004652965652 0.00020860803020 0.00022447149419 -0.00004268779217 0.00027616426674 -0.00010690115691 0.00012712077860 full gradient norm 0.00168063573 projector by dyadic product print rgeq leave out rgrad 0.00000755253914 -0.00000270649491 -0.00000735439483 0.00000015507967 -0.00003966792591 0.00000348505785 0.00000225473448 -0.00000403642337 -0.00000184438739 -0.00000376938114 0.00003038631979 0.00004445644659 0.00000737470798 -0.00002389016920 0.00000744609949 0.00002185589700 0.00004099202489 0.00000145541932 -0.00023896417014 0.00007592755371 0.00002456977328 -0.00008516732939 0.00001238093214 -0.00000186914092 -0.00000610341034 -0.00000136294149 0.00000591083864 0.00001453876506 -0.00000368271616 0.00001141987686 0.00003596713055 -0.00013065005919 -0.00000806318727 0.00002025747385 0.00001031211168 -0.00000002275426 -0.00000869443294 -0.00001504810431 0.00000104263112 0.00003746205781 -0.00004829360174 0.00009223846680 -0.00012400777604 0.00008987469110 0.00001123217628 0.00009757395123 -0.00002282713106 0.00000951372160 -0.00000630024300 0.00002625389773 0.00000518969707 0.00002645498025 0.00001111371050 0.00001130619942 -0.00001428051527 0.00000457767926 0.00000283138647 PES reduced grad norm 0.000382022413 tang from rgeq is -0.00011919759004 -0.00055257075601 0.00189092188377 0.00068022577215 0.00206331269380 0.00015134311309 -0.00050437135278 -0.00105950103681 0.00011534805008 -0.00197825179749 0.00135857320438 -0.00157073939283 0.00066900954992 -0.00320710022352 -0.00161317507173 -0.01293808743401 0.01907538271477 0.00088961254674 -0.01063274338322 0.12461202802447 0.00159208575455 -0.00626102116385 -0.15609596863991 0.00150804379016 0.00546880241439 0.12858943417101 0.00006626493426 0.00638971779452 0.03725626806931 -0.00179366707114 -0.01038865186832 0.12680602599113 -0.00049065079650 -0.00351497764380 0.00220518506105 0.00049128717076 0.00712841205827 0.00152734692918 0.00229702379673 -0.00747352328968 -0.00120983625559 -0.00205164584355 0.00717395857498 -0.15359198112743 0.00070116644687 -0.00052410471894 -0.00504986044297 -0.00018658487544 -0.00064657835828 0.00245032736122 -0.00051407898395 0.00177423276681 0.00009867502050 -0.00016011495546 0.00063242477168 0.00165855976096 0.00059685731054 -0.00168128230609 test: rgeq*tang gives 1.4288387E-19 5.37336526E-20 -1.91197836E-19 1.00468695E-18 -2.51738192E-18 -8.03655596E-20 1.1280626E-18 -4.89637983E-19 -5.60974039E-19 4.12505045E-19 5.51418449E-19 -4.14410869E-19 -3.3459919E-18 -1.03253316E-18 3.54229179E-18 9.28835154E-18 5.3447779E-19 3.27441762E-18 -1.4215754E-17 6.07513206E-17 1.16602556E-17 -4.69933879E-18 1.98176064E-17 1.34635887E-18 8.09067342E-18 -3.04402465E-19 -7.84191044E-18 -1.49750131E-18 4.84171974E-19 1.00199762E-17 -2.35242225E-18 -3.79178534E-17 8.76890859E-19 6.4088101E-18 2.25641636E-18 2.46936574E-19 3.79682519E-18 -2.81998444E-18 -1.77305172E-18 -2.83835447E-19 -2.38937407E-18 -1.72625315E-18 -1.38100252E-17 1.99916716E-17 -3.65918233E-19 -6.19011678E-18 4.38932473E-18 9.82558219E-20 1.46367293E-18 9.35124374E-19 -1.64493798E-18 3.33815685E-18 -2.69779994E-18 -3.55753838E-19 9.08019319E-19 -2.87313576E-18 2.71050543E-19 tang * gmat * told -0.997804011 tcov is 0.00067427944713 0.00217496400666 0.00453138245066 0.00136447017181 0.00511087202097 -0.04338060524430 -0.08692294621429 0.09631767629468 -0.10032774636435 0.17578279651032 -0.39493203616489 0.09194636807113 0.26177884877958 0.38741636655070 0.10179314559810 -0.58974891424757 -0.78736528339318 0.24234426193825 2.58505580046879 0.87462932791224 -0.03474655873452 0.05063677115485 -0.93932892877370 -0.09078108306165 0.04367972106087 0.00266908910522 -0.01094716733158 -0.06773900924966 -0.36250041128125 0.05786561128231 -1.45938334329126 1.29621500708274 -0.05129841777405 0.08117904476609 0.20417527888692 -0.06353882085181 0.14592638224477 -0.27338592086505 0.13129614855234 -0.16407585035352 -0.06284430409826 -0.03907639197988 1.78011215724416 -3.94136121256043 0.07092271557172 -0.86147887376666 0.63158912735555 0.13484189570692 0.03287622840760 -0.57628599368724 0.02380144754054 0.13369093391604 -0.68035070847439 -0.02895837958063 0.09309926949883 -0.32379541721672 -0.29718117689931 0.09153037326944 detK is 4.93318361E-35 dstep by linsolve dstep norm Chartesian whould be 0.0034997688 dstep norm by gmat whould be 0.00698827101 dstep is -0.00001497923937 0.00002370986929 -0.00001873734132 -0.00000526693149 0.00005747272692 -0.00001290515273 0.00006726658403 -0.00006558610367 0.00001166751495 -0.00001709562041 -0.00016928376285 -0.00005827727361 -0.00012250473572 0.00015638023338 -0.00010591234133 0.00025894990562 -0.00047692905466 -0.00003448421734 0.00056941310375 -0.00097566240876 0.00000570093378 -0.00000019112447 0.00029277954089 0.00000880226269 -0.00007954901074 -0.00082311180089 -0.00000378502047 -0.00012414247404 -0.00057213005444 0.00001547778782 -0.00008764247902 -0.00099173646120 0.00001046003342 -0.00001083607597 0.00158170032145 0.00000106279046 -0.00003238818306 0.00165121138935 -0.00002492986917 -0.00007065075395 0.00173784224498 -0.00012441354696 0.00018144931227 -0.00000813019438 0.00000173158895 -0.00016215133758 0.00024664714452 -0.00003317968726 0.00004508439510 -0.00005925956361 -0.00002106784037 0.00004902193038 0.00020700448085 -0.00003671933393 0.00002906249684 -0.00008076937214 0.00002138395682 -0.00015374203850 dstep phi & psi is -0.00097566240876 -0.00000813019438 point nach dstep addition in Bohr/radian 2.04541283632178 2.84983382896903 1.90214932760944 2.32291498192311 2.10331013083199 2.04357281319146 1.89627935341666 -0.92035716042168 2.04233510118891 1.97989439309677 -3.03966511029570 2.56249664338356 2.01424095783583 -2.02826767545567 2.77669741306548 2.23978779483512 3.10868346470724 2.89174832463123 1.81593925622574 2.69122603783391 2.32974416024442 2.07335236320450 1.37510382011198 2.04652234550083 1.89843000100677 -1.64428470379571 1.87888457618769 2.04482258507776 0.15445862820274 2.88745649261370 2.00730791303270 0.48747568545783 2.03360149068543 1.92931681597260 -1.19946633866524 2.04835651537823 1.90288347598390 -3.28931963558395 2.04469254859784 1.96258537589281 0.87748519379060 2.54128748140213 2.06053850744114 -1.69902921203830 2.74865639101578 2.14936639967445 3.08026050872600 2.04546327740778 1.93043876679044 2.10208371442392 1.87139970818348 2.07784825903334 -0.03307388635987 2.03523745129245 1.89579720179021 0.01444820154513 2.04713174799182 1.93057446994115 ketten-point nach dstep addition phi & psi { 154.195895, -97.3472039 }, Nr j in vri2 is = 8 hypo |dstep| 0.00698827101 rg 0.000382022413 smallest SVD of gmat(i,j) is 0.00728723583 Product of SVD of gmat(i,i) is 3.68529408E-14 vector of singular values 2.6602933182 2.1666777354 1.6572309952 0.7954236747 0.3265919137 7.4951100663 5.3240120832 4.4189138544 4.2188007142 3.8410411510 3.7170477943 3.4064181767 3.1837899708 3.0499683390 2.9100706406 2.8102364745 2.7774532901 2.6738158929 2.3681538856 2.0744742369 1.8954304365 1.7278876745 1.5298224580 1.4623044498 1.1472205866 0.9305173316 0.9068443675 0.8703199020 0.6991008538 0.6569220677 0.6373964068 0.5668560588 0.5068536216 0.4722598840 0.4484927605 0.4169732988 0.4112820449 0.3119224401 0.2989145885 0.2665209991 0.2574616896 0.2341809655 0.2532495873 0.2485847063 0.2461756276 0.2011170164 0.1944168942 0.1562280580 0.1676590353 0.1256993282 0.0982018468 0.0901062756 0.0738198172 0.0551713388 0.0342930233 0.0251006760 0.0111185805 0.0072872358 8 1.08238557097789 1.50806671464317 108.98512931990713 1.22923334321268 120.51079443730262 1.08141187292968 108.64880457020493 -52.73258134529318 1.08075690411908 113.43959348480523 -174.15998330221856 1.35601446476955 115.40750670037028 -116.21117842663465 1.46936460038961 128.33038864306005 178.11444374957080 1.53024690463414 104.04565603983653 154.19589487805575 1.23284718778496 118.79434077531772 78.78764589505100 1.08297269779403 108.77202760129278 -94.21057457520281 0.99426263426389 117.15970488554865 8.84982757395140 1.52797576554361 115.01027249089881 27.93029960833875 1.07613527770526 110.54171175514453 -68.72435940589202 1.08394329843502 109.02719292362578 -188.46413404838259 1.08200441123082 112.44785984381636 50.27619857887866 1.34479106258219 118.06016091510078 -97.34720387331961 1.45452593451096 123.14962428253688 176.48592831794463 1.08241226324397 110.60599480232619 120.44052595265040 0.99030181374660 119.05193663343616 -1.89499411519503 1.07700099054537 108.62117931670990 0.82782097650319 1.08329517961846 110.61377002018851 smallest SVD of gmat(i,j) is 0.00728723583 Product of SVD of gmat(i,i) is 3.68529408E-14 vector of singular values 2.6602933182 2.1666777354 1.6572309952 0.7954236747 0.3265919137 7.4951100663 5.3240120832 4.4189138544 4.2188007142 3.8410411510 3.7170477943 3.4064181767 3.1837899708 3.0499683390 2.9100706406 2.8102364745 2.7774532901 2.6738158929 2.3681538856 2.0744742369 1.8954304365 1.7278876745 1.5298224580 1.4623044498 1.1472205866 0.9305173316 0.9068443675 0.8703199020 0.6991008538 0.6569220677 0.6373964068 0.5668560588 0.5068536216 0.4722598840 0.4484927605 0.4169732988 0.4112820449 0.3119224401 0.2989145885 0.2665209991 0.2574616896 0.2341809655 0.2532495873 0.2485847063 0.2461756276 0.2011170164 0.1944168942 0.1562280580 0.1676590353 0.1256993282 0.0982018468 0.0901062756 0.0738198172 0.0551713388 0.0342930233 0.0251006760 0.0111185805 0.0072872358 kette( 8) angstroem,degree in Vri2 1 ch2 1.08238557 2 cc3 1.50806671 3 cch3 108.985129 4 oc4 1.22923334 5 occ4 120.510794 6 hc5 1.08141187 7 hcc5 108.648805 8 dih5 -52.7325813 9 hc6 1.0807569 10 hcc6 113.439593 11 dih6 -174.159983 12 nc7 1.35601446 13 ncc7 115.407507 14 dih7 -116.211178 15 cn8 1.4693646 16 cnc8 128.330389 17 dih8 178.114444 18 cc9 1.5302469 19 ccn9 104.045656 20 dih9 154.195895 21 oc10 1.23284719 22 occ10 118.794341 23 dih10 78.7876459 24 hc11 1.0829727 25 hcn11 108.772028 26 dih11 -94.2105746 27 hn12 0.994262634 28 hnc12 117.159705 29 dih12 8.84982757 30 cc13 1.52797577 31 ccn13 115.010272 32 dih13 27.9302996 33 hc14 1.07613528 34 hcc14 110.541712 35 dih14 -68.7243594 36 hc15 1.0839433 37 hcc15 109.027193 38 dih15 -188.464134 39 hc16 1.08200441 40 hcc16 112.44786 41 dih16 50.2761986 42 nc17 1.34479106 43 ncc17 118.060161 44 dih17 -97.3472039 45 cn18 1.45452593 46 cnc18 123.149624 47 dih18 176.485928 48 hc19 1.08241226 49 hcn19 110.605995 50 dih19 120.440526 51 hn20 0.990301814 52 hnc20 119.051937 53 dih20 -1.89499412 54 hc21 1.07700099 55 hcn21 108.621179 56 dih21 0.827820977 57 hc22 1.08329518 58 hcn22 110.61377 Energy -492.62533 at iter 0kete( 8) iterNT= 2 Diag of Hessian 0.37851210000000 0.32946340000000 0.25607890000000 0.81743780000000 0.64937440000000 0.38094440000000 0.25808790000000 0.20278970000000 0.37969930000000 0.27354320000000 0.19341490000000 0.51775220000000 0.69919010000000 0.13312710000000 0.37272030000000 0.57672040000000 0.05426470000000 0.31206740000000 0.45790480000000 0.43540020000000 0.80698990000000 0.66161030000000 0.15104080000000 0.36910880000000 0.31899300000000 0.26768050000000 0.53083320000000 0.34177980000000 0.05055190000000 0.31686910000000 0.52741030000000 0.39694750000000 0.39503770000000 0.27407850000000 0.20765600000000 0.37215050000000 0.27457930000000 0.21588650000000 0.37650320000000 0.26315950000000 0.20647850000000 0.54851600000000 0.72042450000000 0.14834810000000 0.38818760000000 0.43581020000000 0.05328170000000 0.37331950000000 0.29786450000000 0.21015090000000 0.54790850000000 0.31816970000000 0.04084370000000 0.39338940000000 0.29338510000000 0.21814150000000 0.37127490000000 0.29840330000000 eigenvalues of H -0.00594870368 -0.00220782862 0.012716715 0.0248709768 0.028167997 0.0542402285 0.0690974482 0.0763627881 0.0829194715 0.125890918 0.141505204 0.146581613 0.148709416 0.181641571 0.189564579 0.205242243 0.212447114 0.221347144 0.240709199 0.258194856 0.264208201 0.269063262 0.275907856 0.281944886 0.294848341 0.301275496 0.309564533 0.336453398 0.351743054 0.354662311 0.356640055 0.361037416 0.367614236 0.375502966 0.380746004 0.381966821 0.38385409 0.393298488 0.395308607 0.403823224 0.405490616 0.406718266 0.413240617 0.428597293 0.463701541 0.485272734 0.494424847 0.509311185 0.527807388 0.544408112 0.575261099 0.595670581 0.674165315 0.778644827 0.837357411 0.873795259 1.16349557 1.23237824 first 10 eigenvector componentes phi psi of H 1 0.0275508273 -0.00497908196 2 -0.354375012 0.0283155959 3 0.158585696 0.0158214618 4 0.0266485099 -0.00416544833 5 -0.0336168989 0.0162517219 6 0.0224466503 0.00335423359 7 0.105946993 0.0105101739 8 -0.0149254496 0.00873723151 9 0.0491870711 -0.017196021 10 0.181177316 0.00381968437 det of Hessian 7.94761155E-37 grad -0.00000380000000 0.00003680000000 0.00001440000000 -0.00007480000000 0.00029040000000 0.00003610000000 0.00008950000000 -0.00011670000000 0.00012670000000 -0.00017560000000 0.00040400000000 -0.00006130000000 -0.00004460000000 -0.00079170000000 -0.00027830000000 0.00054030000000 0.00078200000000 0.00002900000000 -0.00188290000000 -0.00070780000000 0.00010250000000 -0.00022260000000 0.00120540000000 0.00001420000000 -0.00036950000000 0.00009880000000 0.00005810000000 0.00021660000000 0.00006360000000 -0.00018460000000 0.00039280000000 -0.00186390000000 0.00017810000000 -0.00015240000000 -0.00011220000000 0.00001740000000 -0.00003210000000 0.00041710000000 -0.00020190000000 0.00013260000000 -0.00008570000000 0.00047260000000 -0.00176650000000 0.00313680000000 0.00007020000000 0.00113260000000 -0.00084200000000 -0.00004330000000 -0.00005520000000 0.00041270000000 0.00000950000000 0.00001020000000 0.00049440000000 0.00008470000000 -0.00011160000000 0.00030480000000 0.00048510000000 -0.00004170000000 gradcont 0.00001789046990 -0.00000154991166 -0.00006184493656 -0.00025416589960 0.00022971395766 0.00019581065843 -0.00014938009755 -0.00019304947692 -0.00006040741644 0.00004962158206 -0.00000934844562 -0.00036061175049 0.00016554930104 0.00022116641151 -0.00013686962476 0.00061159367596 0.00051263064147 -0.00058075597750 0.00054050988718 -0.00067669232252 -0.00019392484107 0.00018427346601 -0.00003280493506 0.00036550806477 -0.00059188915253 -0.00049399186375 0.00054606139141 -0.00003034355542 -0.00112048186488 -0.00000035463780 -0.00020244128936 -0.00140470445320 0.00021938168525 0.00025503312837 0.00066563703500 0.00009891571378 -0.00004390075402 0.00075593881494 -0.00016506448371 -0.00001196586981 0.00077730908861 0.00037134537516 -0.00025120137063 -0.00024370393610 -0.00005865197822 -0.00007863289415 -0.00011330433459 0.00005785220585 -0.00007840350471 0.00004262570288 -0.00005350563819 0.00003619057400 0.00013347871717 0.00017524303289 -0.00003228621098 0.00021607636853 -0.00006086579459 0.00008908776847 full gradient norm 0.00170410201 projector by dyadic product print rgeq leave out rgrad 0.00000013545493 -0.00000039004906 -0.00000016118323 0.00000023600728 0.00000042256277 0.00000002499650 -0.00000003159960 -0.00000007935232 -0.00000021842140 -0.00000027548299 0.00000048468812 0.00000035546053 0.00000144482265 -0.00000021442321 -0.00000019451847 -0.00000207127989 0.00000114015151 -0.00000005677555 -0.00000234286300 0.00000136897790 0.00000011258098 -0.00000018120569 0.00000049488310 0.00000003236226 -0.00000022314599 -0.00000004550959 -0.00000001355109 0.00000028116083 -0.00000002318799 -0.00000009275483 -0.00000041753815 -0.00000151154658 0.00000008625546 -0.00000003230340 -0.00000043308007 0.00000021518015 -0.00000022281509 0.00000026973229 -0.00000020793498 0.00000017194170 0.00000042087199 0.00000008304506 -0.00000131728328 0.00000161983218 -0.00000004787045 0.00000082875383 -0.00000059973655 -0.00000007558672 -0.00000003804010 0.00000026432362 -0.00000001068274 -0.00000016336464 0.00000030363388 0.00000002212815 -0.00000002985281 0.00000026137954 0.00000031754387 PES reduced grad norm 5.03370403E-06 tang from rgeq is -0.00011855659168 -0.00055041337887 0.00190733742861 0.00068172207295 0.00206452710891 0.00015367595869 -0.00051517992794 -0.00105881916933 0.00011610638448 -0.00198612796421 0.00138845335598 -0.00157702751550 0.00066046041085 -0.00324715842075 -0.00161265488583 -0.01289986519729 0.01939666122617 0.00087883425097 -0.01072099813444 0.12468382793234 0.00158887133112 -0.00625975887872 -0.15628162333962 0.00151062169654 0.00548470062914 0.12865265984072 0.00006980407154 0.00639873556268 0.03737702855585 -0.00179858859974 -0.01038649353884 0.12688636368442 -0.00048825234070 -0.00354059830061 0.00216218008480 0.00049069207830 0.00713062889471 0.00149274462982 0.00230041339624 -0.00746864022501 -0.00127816070121 -0.00204067395322 0.00715317986696 -0.15372478044457 0.00070414615989 -0.00049027039508 -0.00512953563604 -0.00018500983658 -0.00064982249950 0.00246701342619 -0.00051476232917 0.00175668975717 0.00005235734398 -0.00015716166902 0.00063205354599 0.00167191534085 0.00060847183706 -0.00168218397916 test: rgeq*tang gives 1.05425823E-19 6.10578406E-19 1.09883996E-18 3.57977299E-19 1.4100981E-18 -3.31653104E-19 1.17214802E-19 -2.38069198E-19 -2.56915681E-19 1.11146605E-18 4.21716529E-19 3.33095707E-19 -2.17523355E-18 -7.47083059E-19 -3.81080123E-18 7.61059103E-19 1.2301036E-18 -6.44359139E-18 3.76844958E-18 -2.03626721E-18 1.17856164E-17 -8.80575452E-18 9.55601395E-18 1.17705816E-18 -1.4793351E-17 -3.60370167E-17 1.03726728E-17 1.70788312E-18 -6.32429209E-19 2.98303828E-18 -2.0440705E-17 2.62601389E-17 1.82787063E-18 -9.98334207E-19 6.47900795E-19 2.98367356E-19 -3.84235321E-19 -2.38524478E-18 -2.39752676E-18 3.48876989E-18 3.36055028E-18 3.6456298E-18 -3.00595052E-17 -1.63155486E-17 3.93023288E-19 -9.45288769E-19 -3.9387032E-18 -6.09863722E-20 -1.95156391E-18 1.57209315E-18 1.02279228E-19 6.11557788E-19 -2.53262851E-18 -5.4887735E-19 -2.98155597E-19 -5.55653613E-19 1.29934854E-18 tang * gmat * told -0.997552833 tcov is 0.00068102758255 0.00218859709786 0.00456364178279 0.00136890720908 0.00512630025862 -0.04323731795354 -0.08717283241830 0.09424720449166 -0.09969883949156 0.17491171148879 -0.39389001257740 0.08965490687924 0.25333998525684 0.38837147022396 0.10042673355102 -0.57908706845263 -0.78111819018768 0.24103035186435 2.56977451752689 0.87319226961323 -0.03476875573443 0.04998560781121 -0.93977942850795 -0.09061642941115 0.04432370423528 0.00325627490604 -0.01107865830056 -0.06713329756354 -0.36255860329287 0.05856568774657 -1.46013391358442 1.29702124224687 -0.05108143472835 0.08139332312948 0.20434014140359 -0.06364164231636 0.14666221305405 -0.27337804591454 0.13137497571235 -0.16404175039216 -0.06349212459200 -0.03998083473319 1.77944041203388 -3.93842474722146 0.07052634100411 -0.86290818594467 0.62438996409561 0.13437874400505 0.03363778286957 -0.57636124060226 0.02373404986775 0.13348590745358 -0.68086776721623 -0.02883235960123 0.09270435334129 -0.32517060362662 -0.29675374677494 0.09038052162005 detK is 4.99822669E-35 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 8 |rgnorm| 5.03370403E-06 pred-step length 0.2 pred-step by tangent would be 0.00002371131834 0.00011008267577 -0.00038146748572 -0.00013634441459 -0.00041290542178 -0.00003073519174 0.00010303598559 0.00021176383387 -0.00002322127690 0.00039722559284 -0.00027769067120 0.00031540550310 -0.00013209208217 0.00064943168415 0.00032253097717 0.00257997303946 -0.00387933224523 -0.00017576685019 0.00214419962689 -0.02493676558647 -0.00031777426622 0.00125195177574 0.03125632466792 -0.00030212433931 -0.00109694012583 -0.02573053196814 -0.00001396081431 -0.00127974711254 -0.00747540571117 0.00035971771995 0.00207729870777 -0.02537727273688 0.00009765046814 0.00070811966012 -0.00043243601696 -0.00009813841566 -0.00142612577894 -0.00029854892596 -0.00046008267925 0.00149372804500 0.00025563214024 0.00040813479064 -0.00143063597339 0.03074495608891 -0.00014082923198 0.00009805407902 0.00102590712721 0.00003700196732 0.00012996449990 -0.00049340268524 0.00010295246583 -0.00035133795143 -0.00001047146880 0.00003143233380 -0.00012641070920 -0.00033438306817 -0.00012169436741 0.00033643679583 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.0660261736 Ag is ... -0.00000401987644 -0.00001870203248 0.00006475647672 0.00002316037331 0.00007003520067 0.00000521888815 -0.00001751981289 -0.00003592752052 0.00000392894810 -0.00006742621815 0.00004718273299 -0.00005354340062 0.00002243918333 -0.00011030434347 -0.00005472206510 -0.00043778755996 0.00065891535610 0.00002984247104 -0.00036409740831 0.00423084540812 0.00005396065250 -0.00021258787705 -0.00530668105587 0.00005129185794 0.00018608144554 0.00436543114258 0.00000237502855 0.00021732611314 0.00126862310296 -0.00006109620136 -0.00035243871158 0.00430541101362 -0.00001657468625 -0.00012016873390 0.00007376972462 0.00001667760507 0.00024196521264 0.00005115312136 0.00007806322977 -0.00025344312388 -0.00004293433859 -0.00006930541168 0.00024289152807 -0.00521981979592 0.00002390253434 -0.00001662878184 -0.00017432171756 -0.00000628325536 -0.00002206393997 0.00008377629188 -0.00001747514522 0.00005962656607 0.00000176242123 -0.00000533681066 0.00002146090514 0.00005678352611 0.00002066326414 -0.00005711376542 tang*gmat*Ag -0.0339481807 pred-step length set to 0.2 pred-step by Branin used 0.00002368242573 0.00011017987798 -0.00038150188820 -0.00013644544297 -0.00041260060231 -0.00003074620155 0.00010321503018 0.00021166094284 -0.00002314673673 0.00039723022073 -0.00027796913359 0.00031544193679 -0.00013219667348 0.00064983948238 0.00032238584029 0.00257915175779 -0.00388188896700 -0.00017581189752 0.00214501862667 -0.02492531394035 -0.00031790010605 0.00125242571265 0.03126341866448 -0.00030217735190 -0.00109626753077 -0.02571820315269 -0.00001399208116 -0.00128034023344 -0.00747387958268 0.00035993799172 0.00207633337630 -0.02536460466052 0.00009764697560 0.00070795387904 -0.00043460192185 -0.00009825330448 -0.00142549734297 -0.00030136000867 -0.00045989638515 0.00149311752604 0.00025294043269 0.00040830117322 -0.00143095457445 0.03075169016473 -0.00014081775978 0.00009796567064 0.00102698707180 0.00003701674187 0.00012998599036 -0.00049355392941 0.00010295187810 -0.00035127988267 -0.00001038300816 0.00003144092214 -0.00012643331214 -0.00033453059105 -0.00012173414439 0.00033647614036 along NT |Ag| = 0.0339481815 at node 8 ketten-point nach predictor phi & psi is { 152.76778, -95.5852618 }, smallest SVD of gmat(i,j) is 0.00736329957 Product of SVD of gmat(i,i) is 4.02792616E-14 vector of singular values 2.6598519868 2.1666775073 1.6576765561 0.7952277920 0.3265443208 7.5233224693 5.3239643087 4.4075472847 4.2218866946 3.8462838665 3.7155245411 3.4077384789 3.1850459677 3.0489109537 2.9083370191 2.8133895656 2.7814880455 2.6720578489 2.3695445772 2.0754573635 1.8978671315 1.7288286588 1.5260860556 1.4653735178 1.1467565548 0.9317879088 0.9090911790 0.8690345117 0.6980773651 0.6568892994 0.6395710760 0.5688168946 0.5069544639 0.4728724345 0.4481041098 0.4173722913 0.4108418809 0.3123668034 0.2997061970 0.2672809981 0.2651453271 0.2574898207 0.2349486380 0.2487405175 0.2470193134 0.2014365575 0.1946050168 0.1555058738 0.1678408415 0.1270258704 0.0979063159 0.0904381019 0.0742701786 0.0552526474 0.0342757678 0.0248301026 0.0110876196 0.0073632996 9 1.08239810317454 1.50812501930814 108.96327087166777 1.22916113941300 120.48715416398235 1.08139560274484 108.65471835586243 -52.72045406648677 1.08074465539677 113.46235310012413 -174.17590976053131 1.35618138940931 115.39993238885553 -116.17394536664480 1.46953519958388 128.47816315464999 177.89202789350028 1.53015386900940 104.16855655507389 152.76777957517231 1.23267896233840 118.86609948336189 80.57890785155185 1.08281279246843 108.70921609807610 -95.68411908392665 0.99425522997538 117.08634679326346 8.42160581395785 1.52816623647533 115.12923763114460 26.47701480101552 1.07618695024567 110.58227452481776 -68.74926026197524 1.08389130503927 108.94551794153381 -188.48140070512730 1.08176104460938 112.53340917703801 50.29069099825230 1.34500712620057 117.97817325667458 -95.58526180033778 1.45445141698148 123.15523730204531 176.54477034322883 1.08243185165496 110.61344245102725 120.41224739531395 0.99035629351977 119.03180977857559 -1.89558901774594 1.07701762836041 108.61393522147840 0.80865378536940 1.08323076070065 110.63304868308721 smallest SVD of gmat(i,j) is 0.00736329957 Product of SVD of gmat(i,i) is 4.02792616E-14 vector of singular values 2.6598519868 2.1666775073 1.6576765561 0.7952277920 0.3265443208 7.5233224693 5.3239643087 4.4075472847 4.2218866946 3.8462838665 3.7155245411 3.4077384789 3.1850459677 3.0489109537 2.9083370191 2.8133895656 2.7814880455 2.6720578489 2.3695445772 2.0754573635 1.8978671315 1.7288286588 1.5260860556 1.4653735178 1.1467565548 0.9317879088 0.9090911790 0.8690345117 0.6980773651 0.6568892994 0.6395710760 0.5688168946 0.5069544639 0.4728724345 0.4481041098 0.4173722913 0.4108418809 0.3123668034 0.2997061970 0.2672809981 0.2651453271 0.2574898207 0.2349486380 0.2487405175 0.2470193134 0.2014365575 0.1946050168 0.1555058738 0.1678408415 0.1270258704 0.0979063159 0.0904381019 0.0742701786 0.0552526474 0.0342757678 0.0248301026 0.0110876196 0.0073632996 kette( 9) angstroem,degree in Vri2 1 ch2 1.0823981 2 cc3 1.50812502 3 cch3 108.963271 4 oc4 1.22916114 5 occ4 120.487154 6 hc5 1.0813956 7 hcc5 108.654718 8 dih5 -52.7204541 9 hc6 1.08074466 10 hcc6 113.462353 11 dih6 -174.17591 12 nc7 1.35618139 13 ncc7 115.399932 14 dih7 -116.173945 15 cn8 1.4695352 16 cnc8 128.478163 17 dih8 177.892028 18 cc9 1.53015387 19 ccn9 104.168557 20 dih9 152.76778 21 oc10 1.23267896 22 occ10 118.866099 23 dih10 80.5789079 24 hc11 1.08281279 25 hcn11 108.709216 26 dih11 -95.6841191 27 hn12 0.99425523 28 hnc12 117.086347 29 dih12 8.42160581 30 cc13 1.52816624 31 ccn13 115.129238 32 dih13 26.4770148 33 hc14 1.07618695 34 hcc14 110.582275 35 dih14 -68.7492603 36 hc15 1.08389131 37 hcc15 108.945518 38 dih15 -188.481401 39 hc16 1.08176104 40 hcc16 112.533409 41 dih16 50.290691 42 nc17 1.34500713 43 ncc17 117.978173 44 dih17 -95.5852618 45 cn18 1.45445142 46 cnc18 123.155237 47 dih18 176.54477 48 hc19 1.08243185 49 hcn19 110.613442 50 dih19 120.412247 51 hn20 0.990356294 52 hnc20 119.03181 53 dih20 -1.89558902 54 hc21 1.07701763 55 hcn21 108.613935 56 dih21 0.808653785 57 hc22 1.08323076 58 hcn22 110.633049 Energy -492.625148 at iter 0kete( 9) iterNT= 1 Diag of Hessian 0.37848920000000 0.32938160000000 0.25610420000000 0.81759090000000 0.64964060000000 0.38098520000000 0.25812420000000 0.20278730000000 0.37971280000000 0.27352210000000 0.19327280000000 0.51731470000000 0.69982140000000 0.13269990000000 0.37218540000000 0.57751920000000 0.05341980000000 0.31180840000000 0.45148820000000 0.43407790000000 0.80805480000000 0.66102980000000 0.14950510000000 0.36947940000000 0.31985840000000 0.26829830000000 0.53075450000000 0.34162860000000 0.05061050000000 0.31663120000000 0.52753170000000 0.39392300000000 0.39478820000000 0.27389390000000 0.20717380000000 0.37226410000000 0.27508080000000 0.21582220000000 0.37713760000000 0.26372840000000 0.20569540000000 0.54802730000000 0.71737050000000 0.14864320000000 0.38832580000000 0.43554430000000 0.05299670000000 0.37326420000000 0.29789300000000 0.21013760000000 0.54767990000000 0.31798610000000 0.04061310000000 0.39333510000000 0.29343420000000 0.21818850000000 0.37139520000000 0.29828360000000 eigenvalues of H -0.00639342516 -0.00252630777 0.0126513027 0.0247774526 0.0280903113 0.0538848751 0.0689548433 0.0763632073 0.0829037373 0.12579266 0.141535584 0.146450668 0.148690808 0.181604134 0.189453352 0.205047026 0.212310371 0.221372151 0.240729955 0.257502821 0.264067743 0.268901464 0.275923525 0.281958794 0.293450209 0.302034892 0.308754048 0.335775809 0.351973434 0.354647454 0.356613034 0.360746534 0.367537914 0.375488894 0.380716927 0.381998614 0.383808172 0.393295662 0.395264555 0.404158602 0.405247564 0.406703165 0.413231457 0.42857618 0.463446219 0.484693001 0.494477145 0.509437503 0.52762203 0.544251373 0.575393957 0.595609682 0.674321061 0.776656029 0.837649086 0.870241098 1.16200446 1.23008098 first 10 eigenvector componentes phi psi of H 1 0.0243794616 -0.00482185565 2 -0.320368052 0.0277993959 3 0.141246676 0.0151945467 4 0.0232105141 -0.00345224858 5 -0.0283661415 0.0172716698 6 0.0197890879 0.00315683375 7 0.0883276842 0.0100662657 8 -0.0159079569 0.00841789901 9 0.0441261261 -0.0165033551 10 0.167895229 0.00388709283 det of Hessian 9.32893584E-37 grad 0.00000050000000 0.00003100000000 0.00000910000000 -0.00006680000000 0.00023400000000 0.00003330000000 0.00007960000000 -0.00010470000000 0.00011070000000 -0.00015650000000 0.00036940000000 -0.00003210000000 -0.00004080000000 -0.00070690000000 -0.00023880000000 0.00049580000000 0.00070880000000 0.00002610000000 -0.00177100000000 -0.00058260000000 0.00010110000000 -0.00023350000000 0.00106250000000 0.00001100000000 -0.00032710000000 0.00008430000000 0.00005430000000 0.00019730000000 0.00005370000000 -0.00015570000000 0.00036720000000 -0.00170280000000 0.00015160000000 -0.00012270000000 -0.00009360000000 0.00001520000000 -0.00003340000000 0.00035720000000 -0.00017750000000 0.00013870000000 -0.00010030000000 0.00045820000000 -0.00161240000000 0.00280620000000 0.00006630000000 0.00104130000000 -0.00075200000000 -0.00003370000000 -0.00005190000000 0.00037520000000 0.00001010000000 0.00002080000000 0.00043930000000 0.00007970000000 -0.00010420000000 0.00027030000000 0.00042770000000 -0.00001770000000 gradcont 0.00002194626706 0.00000470746384 -0.00005458703018 -0.00021887654752 0.00018749002285 0.00017969105637 -0.00013917089013 -0.00016444091660 -0.00005984025861 0.00005376158412 0.00000045759696 -0.00027862003608 0.00013372456670 0.00019255241111 -0.00011089901817 0.00052879764925 0.00046518012194 -0.00051561479593 0.00047193623880 -0.00060251605338 -0.00017964929054 0.00017138320136 -0.00002555253771 0.00031598270978 -0.00052977464556 -0.00045289469792 0.00047513846370 -0.00003196086870 -0.00099954139268 -0.00001380752130 -0.00018013643866 -0.00126175251253 0.00017720505540 0.00023789451034 0.00060112575084 0.00008071974216 -0.00003918975870 0.00065559823518 -0.00012411096747 -0.00001129116450 0.00068633415553 0.00036518356524 -0.00023634769457 -0.00022672427489 -0.00006088407460 -0.00007373802156 -0.00010136534394 0.00006298625737 -0.00007685820243 0.00003578652270 -0.00005703251314 0.00003365986344 0.00013675943347 0.00017867181123 -0.00003227703633 0.00021411406384 -0.00006127136534 0.00009574101001 full gradient norm 0.00151885824 projector by dyadic product print rgeq leave out rgrad 0.00000395492678 -0.00000164905809 -0.00000368322909 -0.00000092606270 -0.00002057052168 0.00000162983784 0.00000100041572 -0.00000231900304 -0.00000072138870 -0.00000258301188 0.00001515484067 0.00002202718624 -0.00000037735666 -0.00001205664213 0.00000534815923 0.00001965350740 0.00002328494444 0.00000059112393 -0.00012006323746 0.00003997780603 0.00001121432157 -0.00003823905473 0.00000471658373 -0.00000143773641 -0.00000291270367 -0.00000247624433 0.00000328224786 0.00000739419124 -0.00000215464963 0.00000627848394 0.00002199523241 -0.00006781348277 -0.00000467785475 0.00001106324856 0.00000451992059 0.00000011348639 -0.00000541509307 -0.00000873432827 -0.00000043500245 0.00002244171380 -0.00002469468560 0.00004337845777 -0.00006275017427 0.00005383257952 0.00000462955695 0.00004772063975 -0.00001333665411 0.00000424661248 -0.00000347344295 0.00001312367330 0.00000175059361 0.00001170202614 0.00000553394258 0.00000536149208 -0.00000625282574 0.00000294624922 0.00000211060263 PES reduced grad norm 0.000195330268 tang from rgeq is -0.00012713106397 -0.00052630796980 0.00201907964028 0.00062260128988 0.00210917568099 0.00016589326305 -0.00061562798106 -0.00104568854341 0.00012285687139 -0.00201001184566 0.00158910648698 -0.00152207436315 0.00057644077505 -0.00354203808919 -0.00130129461982 -0.01274865920714 0.02137236005703 0.00083430251850 -0.01273677754042 0.12612518188035 0.00161284902930 -0.00673626532970 -0.15904188830890 0.00141850560754 0.00597456319850 0.12952976571763 0.00011543720692 0.00644006172383 0.03911697687918 -0.00189741188216 -0.01031133116842 0.12871531724666 -0.00057758279333 -0.00326481329203 -0.00555022341794 0.00047082283222 0.00719349814810 -0.00677920877600 0.00239915138803 -0.00735607956293 -0.00978701029921 -0.00203962720963 0.00732187943769 -0.15387724888502 0.00071926228702 -0.00039727011510 -0.00824166676090 -0.00017893484476 -0.00065728047546 0.00261936448501 -0.00053068724659 0.00174129084860 -0.00333693461839 -0.00014405488584 0.00065252363746 0.00181123687799 0.00064385079018 -0.00170947995162 test: rgeq*tang gives -9.27931211E-21 2.23272591E-19 9.23001215E-19 -5.45065702E-19 5.80217569E-19 1.64026607E-19 2.72479911E-19 8.65508853E-19 -3.32063385E-19 2.45110159E-19 -1.66611381E-18 3.96940815E-19 -1.87421921E-18 5.33800163E-18 6.76355808E-18 3.63355959E-18 -1.3279359E-18 8.91629232E-18 1.75090181E-17 -2.76608138E-17 -5.43795152E-18 -3.70661618E-18 -1.28266199E-17 4.26211097E-18 1.04342548E-17 5.66563398E-17 1.73227767E-17 8.55926793E-19 -1.04678714E-18 -2.9106699E-18 1.35274338E-17 2.96067661E-17 -2.67617413E-18 -1.50427757E-18 9.8959918E-19 1.18097569E-18 -2.03552605E-18 2.02102061E-18 -4.35269056E-19 -3.77459057E-20 7.3506578E-19 -1.22142151E-18 3.34069794E-18 9.00904243E-18 -1.35525272E-20 -7.6741185E-18 7.53181697E-18 5.42101086E-20 8.80914265E-19 -6.64073831E-19 5.20713504E-19 -1.32221843E-18 3.27018245E-18 -3.99799551E-19 4.7433845E-19 3.7947076E-19 5.65818009E-19 tang * gmat * told -0.997663121 tcov is 0.00072124922059 0.00229127337290 0.00480053665638 0.00137251520508 0.00527919008423 -0.04226023691886 -0.08679954769549 0.06778625359503 -0.08957598746753 0.15999443859070 -0.37635885401784 0.05513479729247 0.12373886448540 0.40038301498195 0.08482605622124 -0.40038123268817 -0.70245757201759 0.22889288718514 2.37756542547975 0.88390405890657 -0.03445305262262 0.03204817018206 -0.93864052060966 -0.08592029696121 0.04541347251201 0.01521251224538 -0.01160466073453 -0.05890724534519 -0.35886334074099 0.06525983806259 -1.47403119562336 1.26155526071324 -0.04917947567209 0.08778167251928 0.18439818167564 -0.06344445937857 0.15193988944579 -0.29483785436840 0.13071832273012 -0.16599420766053 -0.08793262211070 -0.05323217621922 1.82259415351231 -3.91716901129964 0.07187943441354 -0.90076784478571 0.49390225207749 0.12880450342603 0.04521927115698 -0.59064242434890 0.02123153352617 0.13027429156174 -0.69862101638163 -0.02310004378945 0.08031669954798 -0.33866802915355 -0.26417846131322 0.07410227862765 detK is 5.25442186E-35 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 9 |rgnorm| 0.000195330268 pred-step length 0.2 pred-step by tangent would be 0.00002542621279 0.00010526159396 -0.00040381592806 -0.00012452025798 -0.00042183513620 -0.00003317865261 0.00012312559621 0.00020913770868 -0.00002457137428 0.00040200236913 -0.00031782129740 0.00030441487263 -0.00011528815501 0.00070840761784 0.00026025892396 0.00254973184143 -0.00427447201141 -0.00016686050370 0.00254735550808 -0.02522503637607 -0.00032256980586 0.00134725306594 0.03180837766178 -0.00028370112151 -0.00119491263970 -0.02590595314353 -0.00002308744138 -0.00128801234477 -0.00782339537584 0.00037948237643 0.00206226623368 -0.02574306344933 0.00011551655867 0.00065296265841 0.00111004468359 -0.00009416456644 -0.00143869962962 0.00135584175520 -0.00047983027761 0.00147121591259 0.00195740205984 0.00040792544193 -0.00146437588754 0.03077544977700 -0.00014385245740 0.00007945402302 0.00164833335218 0.00003578696895 0.00013145609509 -0.00052387289700 0.00010613744932 -0.00034825816972 0.00066738692368 0.00002881097717 -0.00013050472749 -0.00036224737560 -0.00012877015804 0.00034189599032 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.0775017668 Ag is ... -0.00000404439955 -0.00001760750639 0.00006690111674 0.00002061170639 0.00006917680513 0.00000559610594 -0.00002098705670 -0.00003397824332 0.00000394240287 -0.00006628849941 0.00005406368970 -0.00004977850607 0.00002005681693 -0.00011850423473 -0.00004194637141 -0.00042304930298 0.00071184848999 0.00002787643843 -0.00042659205692 0.00417322987103 0.00005324447399 -0.00022256427766 -0.00525963670060 0.00004676407455 0.00019809810903 0.00428396604267 0.00000387787383 0.00021395881018 0.00129728631779 -0.00006285899138 -0.00033958505769 0.00425880439431 -0.00001918555963 -0.00010768737884 -0.00019942098785 0.00001556723939 0.00023779684776 -0.00024054927686 0.00007943207016 -0.00024200202397 -0.00034084452185 -0.00006629330260 0.00024018347456 -0.00508522875621 0.00002370072529 -0.00001162934834 -0.00027566343810 -0.00000561290941 -0.00002213118203 0.00008711937757 -0.00001735791096 0.00005702168660 -0.00011335008539 -0.00000443193952 0.00002134746863 0.00006061970040 0.00002107367006 -0.00005509026783 tang*gmat*Ag -0.0330396775 pred-step length set to 0.2 pred-step by Branin used 0.00002448201188 0.00010658372766 -0.00040497332489 -0.00012476908719 -0.00041874877648 -0.00003387497460 0.00012704119970 0.00020568090401 -0.00002386459411 0.00040126496113 -0.00032726437523 0.00030132482226 -0.00012141016822 0.00071734309221 0.00025391446845 0.00256084937248 -0.00430904092277 -0.00016874477596 0.00258229476698 -0.02526186196535 -0.00032230540709 0.00134725098649 0.03183822133565 -0.00028307752811 -0.00119914963721 -0.02593218254890 -0.00002347397975 -0.00129515940794 -0.00785287868203 0.00038050507944 0.00205561426472 -0.02577987124389 0.00011613617606 0.00065186528986 0.00120715743533 -0.00009423335515 -0.00143945848408 0.00145611979587 -0.00048082709412 0.00146491372721 0.00206323819408 0.00040129403634 -0.00145390548048 0.03078247565352 -0.00014346788203 0.00007039607250 0.00166867676533 0.00003397669120 0.00013396694715 -0.00052736076341 0.00010507284869 -0.00034517005305 0.00068614341873 0.00002682791215 -0.00012922288549 -0.00036694995275 -0.00012756549737 0.00033347857285 along NT |Ag| = 0.0330397647 at node 9 ketten-point nach predictor phi & psi is { 151.320381, -93.8215558 }, smallest SVD of gmat(i,j) is 0.00743965331 Product of SVD of gmat(i,i) is 4.40755639E-14 vector of singular values 2.6593970854 2.1666767505 1.6581354894 0.7950227004 0.3264945764 7.5511930215 5.3241986682 4.3965285987 4.2246547311 3.8519806071 3.7138005051 3.4091730135 3.1864481522 3.0481797016 2.9070644735 2.8170874244 2.7851982372 2.6699215922 2.3711997103 2.0765403340 1.9004811431 1.7297128959 1.5223912387 1.4684413249 1.1462908375 0.9337107781 0.9111614264 0.8678561325 0.6970763620 0.6418957343 0.6568656833 0.5710793710 0.5071158797 0.4736135822 0.4476571153 0.4177779957 0.4103631206 0.3134308792 0.3014225236 0.2667336655 0.2787513002 0.2577799249 0.2353928920 0.2487353989 0.2470992952 0.2017586248 0.1947557542 0.1680336482 0.1547713872 0.1284081780 0.0975782556 0.0907297212 0.0747037610 0.0553376690 0.0342586248 0.0245472682 0.0074396533 0.0110616520 10 1.08241105849385 1.50818142097282 108.94006760915620 1.22909511447306 120.46316162622796 1.08137767688504 108.66199728048593 -52.70866941866934 1.08073202680079 113.48534388904118 -174.19466062816235 1.35634084359577 115.39297609857287 -116.13284463468007 1.46966956529824 128.62488901679822 177.64513803296362 1.53006457314334 104.31651114782672 151.32038149070388 1.23250840570754 118.94329127943074 82.40310357541863 1.08266299433162 108.64050988432730 -97.16992370905112 0.99424280808356 117.01213962481694 7.97166900496386 1.52836759103826 115.24701565373203 24.99993697090785 1.07624840684700 110.61962365502735 -68.68009523518742 1.08384143890853 108.86304304497261 -188.39797118571215 1.08150660193670 112.61734255160796 50.40890583981910 1.34521948180280 117.89487060818661 -93.82155584876475 1.45437549706808 123.15927069992485 176.64037847999464 1.08244983134085 110.62111819175270 120.38203184905552 0.99041189566194 119.01203299116834 -1.85627589540724 1.07703182507635 108.60653129546571 0.78762910162129 1.08316325596456 110.65215559801754 smallest SVD of gmat(i,j) is 0.00743965331 Product of SVD of gmat(i,i) is 4.40755639E-14 vector of singular values 2.6593970854 2.1666767505 1.6581354894 0.7950227004 0.3264945764 7.5511930215 5.3241986682 4.3965285987 4.2246547311 3.8519806071 3.7138005051 3.4091730135 3.1864481522 3.0481797016 2.9070644735 2.8170874244 2.7851982372 2.6699215922 2.3711997103 2.0765403340 1.9004811431 1.7297128959 1.5223912387 1.4684413249 1.1462908375 0.9337107781 0.9111614264 0.8678561325 0.6970763620 0.6418957343 0.6568656833 0.5710793710 0.5071158797 0.4736135822 0.4476571153 0.4177779957 0.4103631206 0.3134308792 0.3014225236 0.2667336655 0.2787513002 0.2577799249 0.2353928920 0.2487353989 0.2470992952 0.2017586248 0.1947557542 0.1680336482 0.1547713872 0.1284081780 0.0975782556 0.0907297212 0.0747037610 0.0553376690 0.0342586248 0.0245472682 0.0074396533 0.0110616520 kette( 10) angstroem,degree in Vri2 1 ch2 1.08241106 2 cc3 1.50818142 3 cch3 108.940068 4 oc4 1.22909511 5 occ4 120.463162 6 hc5 1.08137768 7 hcc5 108.661997 8 dih5 -52.7086694 9 hc6 1.08073203 10 hcc6 113.485344 11 dih6 -174.194661 12 nc7 1.35634084 13 ncc7 115.392976 14 dih7 -116.132845 15 cn8 1.46966957 16 cnc8 128.624889 17 dih8 177.645138 18 cc9 1.53006457 19 ccn9 104.316511 20 dih9 151.320381 21 oc10 1.23250841 22 occ10 118.943291 23 dih10 82.4031036 24 hc11 1.08266299 25 hcn11 108.64051 26 dih11 -97.1699237 27 hn12 0.994242808 28 hnc12 117.01214 29 dih12 7.971669 30 cc13 1.52836759 31 ccn13 115.247016 32 dih13 24.999937 33 hc14 1.07624841 34 hcc14 110.619624 35 dih14 -68.6800952 36 hc15 1.08384144 37 hcc15 108.863043 38 dih15 -188.397971 39 hc16 1.0815066 40 hcc16 112.617343 41 dih16 50.4089058 42 nc17 1.34521948 43 ncc17 117.894871 44 dih17 -93.8215558 45 cn18 1.4543755 46 cnc18 123.159271 47 dih18 176.640378 48 hc19 1.08244983 49 hcn19 110.621118 50 dih19 120.382032 51 hn20 0.990411896 52 hnc20 119.012033 53 dih20 -1.8562759 54 hc21 1.07703183 55 hcn21 108.606531 56 dih21 0.787629102 57 hc22 1.08316326 58 hcn22 110.652156 Energy -492.624988 at iter 0kete( 10) iterNT= 1 Diag of Hessian 0.37846540000000 0.32930250000000 0.25612980000000 0.81771290000000 0.64993230000000 0.38102960000000 0.25816030000000 0.20278100000000 0.37972690000000 0.27350060000000 0.19312750000000 0.51690500000000 0.70048390000000 0.13229510000000 0.37169660000000 0.57830850000000 0.05259080000000 0.31155570000000 0.44544670000000 0.43242010000000 0.80911890000000 0.66064010000000 0.14794690000000 0.36983130000000 0.32077930000000 0.26889270000000 0.53069280000000 0.34147960000000 0.05066470000000 0.31637150000000 0.52771750000000 0.39065940000000 0.39451560000000 0.27368460000000 0.20675460000000 0.37236880000000 0.27554580000000 0.21578380000000 0.37781060000000 0.26435340000000 0.20486230000000 0.54756120000000 0.71436390000000 0.14905050000000 0.38846880000000 0.43531380000000 0.05271100000000 0.37321260000000 0.29791840000000 0.21011900000000 0.54744080000000 0.31780270000000 0.04039870000000 0.39328660000000 0.29348410000000 0.21823710000000 0.37152190000000 0.29816370000000 eigenvalues of H -0.00683522758 -0.00283839653 0.0126170152 0.0246820505 0.0280348579 0.0535405326 0.0687961011 0.0763635423 0.082885434 0.125704569 0.141587419 0.146299391 0.148676283 0.181566847 0.18936662 0.204863487 0.212186977 0.221393883 0.240732915 0.256795304 0.263939894 0.268757866 0.275934238 0.281973045 0.291943669 0.302716103 0.308227171 0.335126144 0.352211186 0.354641627 0.356585822 0.360472445 0.367464125 0.37546132 0.380691856 0.382033485 0.383771762 0.393298615 0.395218335 0.404216169 0.405298183 0.406693774 0.413224197 0.42855816 0.463199242 0.484108236 0.494539037 0.509599333 0.527460085 0.544090677 0.575413773 0.59559127 0.674493658 0.774470354 0.837878484 0.866813047 1.16026503 1.22829918 first 10 eigenvector componentes phi psi of H 1 0.0215959349 0.00465101089 2 -0.290430444 -0.0272433478 3 0.126112229 -0.0145418117 4 0.0201727973 0.00273851808 5 -0.0237613174 -0.0183024116 6 0.0174834113 -0.00297441527 7 0.0726354239 -0.00959743672 8 -0.0169057328 -0.00810538517 9 0.0397070315 0.0157997131 10 0.15654735 -0.00390316264 det of Hessian 1.07370613E-36 grad 0.00000440000000 0.00002500000000 0.00000430000000 -0.00005890000000 0.00017820000000 0.00003000000000 0.00006900000000 -0.00009180000000 0.00009420000000 -0.00013650000000 0.00033030000000 -0.00000620000000 -0.00004000000000 -0.00061600000000 -0.00019770000000 0.00045240000000 0.00062990000000 0.00002280000000 -0.00163060000000 -0.00045710000000 0.00009630000000 -0.00023390000000 0.00091110000000 0.00000760000000 -0.00028250000000 0.00006830000000 0.00004990000000 0.00017590000000 0.00004340000000 -0.00012610000000 0.00033940000000 -0.00152350000000 0.00012460000000 -0.00009360000000 -0.00007520000000 0.00001290000000 -0.00003480000000 0.00029600000000 -0.00015280000000 0.00014350000000 -0.00011110000000 0.00043320000000 -0.00143890000000 0.00245580000000 0.00006100000000 0.00093650000000 -0.00065640000000 -0.00002470000000 -0.00004790000000 0.00033330000000 0.00000940000000 0.00002880000000 0.00038080000000 0.00007330000000 -0.00009490000000 0.00023410000000 0.00036800000000 0.00000290000000 gradcont 0.00002518374602 0.00001031337070 -0.00004680297664 -0.00018379847458 0.00014569939550 0.00016123261459 -0.00012716395586 -0.00013500087458 -0.00005871113617 0.00005644767811 0.00000856188097 -0.00020098146684 0.00010308650174 0.00016236047840 -0.00008501768630 0.00044491062202 0.00041187438671 -0.00044625817715 0.00040109462697 -0.00052064076099 -0.00016624485487 0.00015839102685 -0.00002179595764 0.00026578058507 -0.00046433033999 -0.00040656382997 0.00040321409865 -0.00003267111427 -0.00086991971002 -0.00002680706276 -0.00015533976493 -0.00110565152626 0.00013690709281 0.00021668006947 0.00053074449443 0.00006233291005 -0.00003391562703 0.00055302446859 -0.00008689786885 -0.00000990861087 0.00058981841491 0.00035354963550 -0.00021952200390 -0.00020580944387 -0.00006081654300 -0.00006868320543 -0.00008830849390 0.00006599303906 -0.00007324192532 0.00002728630805 -0.00006031640405 0.00003141230736 0.00013298780149 0.00017663862985 -0.00003086962026 0.00020480048294 -0.00006024969572 0.00009857586432 full gradient norm 0.00132437353 projector by dyadic product print rgeq leave out rgrad 0.00000734931822 -0.00000287105720 -0.00000661247742 -0.00000266633256 -0.00003911559768 0.00000296458296 0.00000190301044 -0.00000440187001 -0.00000091551267 -0.00000510787319 0.00002789657160 0.00004000598548 -0.00000549297680 -0.00002284295018 0.00001071848771 0.00004593479365 0.00004470610938 0.00000102420046 -0.00022126828744 0.00007436714367 0.00001956857091 -0.00006721436513 0.00000811707092 -0.00000301754560 -0.00000575564013 -0.00000577704269 0.00000634840092 0.00001378580838 -0.00000428064459 0.00001217386933 0.00004471395428 -0.00012778430657 -0.00000880749426 0.00002058777051 0.00000856063752 0.00000002131043 -0.00001091052240 -0.00001638195505 -0.00000164744110 0.00004425544182 -0.00004655908623 0.00007908519210 -0.00011603246666 0.00010622563815 0.00000835466973 0.00008832523455 -0.00002583576406 0.00000769334514 -0.00000656038958 0.00002421145030 0.00000227248096 0.00002103346201 0.00001051309718 0.00000984050292 -0.00001128682840 0.00000587192489 0.00000469315031 PES reduced grad norm 0.000365066222 tang from rgeq is -0.00013586704038 -0.00049722128337 0.00213250016801 0.00056844376703 0.00213449278329 0.00017835933021 -0.00072565409921 -0.00102796904934 0.00012956186556 -0.00202730432240 0.00180221629148 -0.00147431353318 0.00047871145163 -0.00382191954015 -0.00098366865159 -0.01243702459063 0.02364282795214 0.00079367340304 -0.01480380687550 0.12682712743479 0.00162688753512 -0.00714693807461 -0.16206047092757 0.00132141325551 0.00641390421889 0.12957530818786 0.00016712615727 0.00646498294539 0.04063065673498 -0.00199570850104 -0.01014276956691 0.12970813988654 -0.00065141552322 -0.00303120646039 -0.01312452455289 0.00044356263844 0.00723036119491 -0.01484527490358 0.00247120303491 -0.00709662186528 -0.01817476025467 -0.00202275928748 0.00742345525901 -0.15416793406011 0.00072905633549 -0.00028237211758 -0.01150153754493 -0.00017104069327 -0.00066337502417 0.00278017805867 -0.00055512512363 0.00171283217635 -0.00681727284746 -0.00012920943907 0.00067862891139 0.00195889796079 0.00068284414021 -0.00173240201058 test: rgeq*tang gives -1.42465317E-20 3.8071484E-19 -5.27559251E-19 -2.72109334E-20 -1.58924557E-18 -3.58063326E-19 1.68392797E-18 -6.71008913E-19 5.98984643E-19 1.71894749E-19 6.80167457E-19 2.52373467E-18 -1.67156658E-18 -5.49724383E-19 9.19454264E-19 6.31505414E-18 7.57459213E-19 -1.01114558E-18 2.20397973E-18 2.85247874E-17 3.76590848E-18 -3.39321399E-18 9.89376834E-18 9.30296286E-18 1.10896531E-17 -2.80439903E-17 9.90405185E-18 1.82082967E-18 -2.46018073E-18 -4.92337901E-18 5.37632987E-18 -1.22184503E-18 -2.19873871E-18 -2.47725373E-18 -7.56138371E-18 6.66323762E-19 2.4639659E-18 8.25835948E-18 7.32683499E-19 2.15420331E-18 3.45742967E-18 1.44842634E-18 -1.37320981E-17 1.97104567E-17 -7.18283939E-19 1.91090633E-18 -1.01643954E-18 -6.4374504E-20 -1.35525272E-20 7.31836466E-19 1.42089777E-18 -4.36221968E-19 1.51873007E-18 1.37219337E-19 -2.98155597E-19 2.71050543E-19 8.046813E-19 tang * gmat * told -0.997555482 tcov is 0.00076164026759 0.00238866949124 0.00503120738142 0.00137307970329 0.00540191621699 -0.04101519287990 -0.08612373306146 0.03958565161059 -0.07857538547927 0.14365032339306 -0.35628210987804 0.01872846846780 -0.01248004173797 0.41113974147498 0.06771709158237 -0.21174760240118 -0.61586158090418 0.21434138651404 2.15977346057879 0.89222086906759 -0.03421205251199 0.01477911422594 -0.93864789567706 -0.08110729399303 0.04767015893128 0.02712015235581 -0.01219586207364 -0.04990583052169 -0.35364321527943 0.07325767024578 -1.48351525726759 1.22067310577328 -0.04684232146851 0.09396760477028 0.16389885269087 -0.06312763169494 0.15777121262210 -0.31522087393880 0.12979204108767 -0.16625823781179 -0.11289711144854 -0.06695745846307 1.85488420440438 -3.88785035280477 0.07196957419278 -0.93653947200707 0.35195951341489 0.12226662437679 0.05798100546181 -0.60304382752483 0.01895035874813 0.12653553305896 -0.71616469753664 -0.01778586856077 0.06806971825288 -0.35529935044932 -0.23312105183322 0.05642182833265 detK is 5.41003704E-35 dstep by linsolve dstep norm Chartesian whould be 0.00322027042 dstep norm by gmat whould be 0.00775816158 dstep is -0.00001497292273 0.00001911141400 -0.00002019294188 -0.00000273183336 0.00004454375625 -0.00001078724785 0.00006129643365 -0.00005213792539 0.00001046906776 -0.00001001371520 -0.00014677716684 -0.00004619719703 -0.00008749579390 0.00013914437601 -0.00009925988005 0.00015047189636 -0.00060051034909 -0.00002735832582 0.00055693516076 -0.00056714007849 0.00000606015371 -0.00000746114107 0.00045972358296 0.00001103209448 -0.00007028872004 -0.00039644212743 -0.00000707095402 -0.00010398759590 -0.00046460785127 0.00001457000411 -0.00010622787287 -0.00057065561864 0.00000884847945 -0.00001344037795 0.00156736874415 -0.00000006790691 -0.00001049469993 0.00161681385434 -0.00001445581625 -0.00010960286194 0.00171142983005 -0.00010419211271 0.00017038309318 0.00006944282152 0.00000687050181 -0.00014299703368 0.00035197514731 -0.00002821776384 0.00003864245060 -0.00005486037609 -0.00001502909992 0.00005068995249 0.00033631916895 -0.00003085807263 0.00001851495118 -0.00007402343035 0.00001760010310 -0.00012940900200 dstep phi & psi is -0.00056714007849 0.00006944282152 point nach dstep addition in Bohr/radian 2.04544602783666 2.85006970398868 1.90134265945446 2.32265103555960 2.10252332520944 2.04349740476745 1.89657090608020 -0.91999195650022 2.04229855892584 1.98068287456342 -3.04041712097136 2.56306721294557 2.01389985520023 -2.02676134850508 2.77717445349418 2.24507826786175 3.09989202446837 2.89137640963194 1.82122350478016 2.64047172184973 2.32911001488500 2.07594457876257 1.43866518369506 2.04594812271530 1.89606429511877 -1.69633153162474 1.87884003917275 2.04214309784048 0.13866726208677 2.88821150568896 2.01133363280085 0.43576055393477 2.03382412231654 1.93066319476355 -1.19712641440762 2.04816396081170 1.90000802545692 -3.28654806194241 2.04373736930232 1.96543380428411 0.88151280224742 2.54199288449898 2.05782403047939 -1.63742560339853 2.74837897587578 2.14939176438391 3.08330814771044 2.04550605307701 1.93074136217855 2.10100793935500 1.87159270381034 2.07720249905011 -0.03206180678034 2.03526486205411 1.89556006054375 0.01367269757098 2.04690004845315 1.93111501565235 ketten-point nach dstep addition phi & psi { 151.287887, -93.8175771 }, Nr j in vri2 is = 10 hypo |dstep| 0.00775816158 rg 0.000365066222 smallest SVD of gmat(i,j) is 0.0074411014 Product of SVD of gmat(i,i) is 4.40558707E-14 vector of singular values 2.6594221003 2.1666694957 1.6581144375 0.7950289941 0.3264967333 7.5521561880 5.3244927630 4.3961099531 4.2247646037 3.8522125334 3.7138028118 3.4090964659 3.1864455422 3.0482349303 2.9071717539 2.8171476152 2.7852001220 2.6699361719 2.3712890887 2.0765601763 1.9004663241 1.7296658660 1.5222358784 1.4685770446 1.1462987143 0.9336865353 0.9111462292 0.8678973624 0.6970988447 0.6418921224 0.6568507306 0.5710779519 0.5071139551 0.4736228380 0.4476365848 0.4177956066 0.4103423310 0.3134099784 0.3013974194 0.2786084150 0.2667190042 0.2577872369 0.2353991683 0.2487206630 0.2470786419 0.2017636768 0.1947569677 0.1680411679 0.1547428549 0.1284631804 0.0975648834 0.0907418341 0.0746997977 0.0553374426 0.0342462524 0.0245416900 0.0074411014 0.0110646897 10 1.08240313516647 1.50819153429488 108.93891063880132 1.22909366884949 120.46571379548431 1.08137196852083 108.66550930746052 -52.71165670176988 1.08073756679139 113.48477014541865 -174.20307034041622 1.35631639709842 115.38796295881831 -116.12487224913023 1.46961703924578 128.63351042146184 177.61073132414003 1.53005009574465 104.34842118224800 151.28788675756215 1.23251161260192 118.94286378753398 82.42944379666874 1.08266883226305 108.63648263729073 -97.19263816994990 0.99423906629683 117.00618157440384 7.94504893575136 1.52837530115034 115.24092924490263 24.96724081215085 1.07625308925943 110.61885357808970 -68.59029162051137 1.08384140297375 108.86244174295490 -188.30533457488258 1.08149895225022 112.61106277014781 50.50696354677319 1.34516434572591 117.90463284040186 -93.81757706814308 1.45437913278009 123.15107757334889 176.66054517058504 1.08243489914727 110.62333224109916 120.37888858101874 0.99040394260688 119.01493731153207 -1.83700622630751 1.07701549569190 108.60759212403416 0.78338787144411 1.08317256953554 110.64474100831421 smallest SVD of gmat(i,j) is 0.0074411014 Product of SVD of gmat(i,i) is 4.40558707E-14 vector of singular values 2.6594221003 2.1666694957 1.6581144375 0.7950289941 0.3264967333 7.5521561880 5.3244927630 4.3961099531 4.2247646037 3.8522125334 3.7138028118 3.4090964659 3.1864455422 3.0482349303 2.9071717539 2.8171476152 2.7852001220 2.6699361719 2.3712890887 2.0765601763 1.9004663241 1.7296658660 1.5222358784 1.4685770446 1.1462987143 0.9336865353 0.9111462292 0.8678973624 0.6970988447 0.6418921224 0.6568507306 0.5710779519 0.5071139551 0.4736228380 0.4476365848 0.4177956066 0.4103423310 0.3134099784 0.3013974194 0.2786084150 0.2667190042 0.2577872369 0.2353991683 0.2487206630 0.2470786419 0.2017636768 0.1947569677 0.1680411679 0.1547428549 0.1284631804 0.0975648834 0.0907418341 0.0746997977 0.0553374426 0.0342462524 0.0245416900 0.0074411014 0.0110646897 kette( 10) angstroem,degree in Vri2 1 ch2 1.08240314 2 cc3 1.50819153 3 cch3 108.938911 4 oc4 1.22909367 5 occ4 120.465714 6 hc5 1.08137197 7 hcc5 108.665509 8 dih5 -52.7116567 9 hc6 1.08073757 10 hcc6 113.48477 11 dih6 -174.20307 12 nc7 1.3563164 13 ncc7 115.387963 14 dih7 -116.124872 15 cn8 1.46961704 16 cnc8 128.63351 17 dih8 177.610731 18 cc9 1.5300501 19 ccn9 104.348421 20 dih9 151.287887 21 oc10 1.23251161 22 occ10 118.942864 23 dih10 82.4294438 24 hc11 1.08266883 25 hcn11 108.636483 26 dih11 -97.1926382 27 hn12 0.994239066 28 hnc12 117.006182 29 dih12 7.94504894 30 cc13 1.5283753 31 ccn13 115.240929 32 dih13 24.9672408 33 hc14 1.07625309 34 hcc14 110.618854 35 dih14 -68.5902916 36 hc15 1.0838414 37 hcc15 108.862442 38 dih15 -188.305335 39 hc16 1.08149895 40 hcc16 112.611063 41 dih16 50.5069635 42 nc17 1.34516435 43 ncc17 117.904633 44 dih17 -93.8175771 45 cn18 1.45437913 46 cnc18 123.151078 47 dih18 176.660545 48 hc19 1.0824349 49 hcn19 110.623332 50 dih19 120.378889 51 hn20 0.990403943 52 hnc20 119.014937 53 dih20 -1.83700623 54 hc21 1.0770155 55 hcn21 108.607592 56 dih21 0.783387871 57 hc22 1.08317257 58 hcn22 110.644741 Energy -492.624988 at iter 0kete( 10) iterNT= 2 Diag of Hessian 0.37848230000000 0.32928880000000 0.25611730000000 0.81770360000000 0.65005020000000 0.38104350000000 0.25814820000000 0.20276330000000 0.37971350000000 0.27352520000000 0.19313460000000 0.51700290000000 0.70077080000000 0.13223460000000 0.37178360000000 0.57869890000000 0.05253440000000 0.31157660000000 0.44500590000000 0.43262820000000 0.80914030000000 0.66084070000000 0.14788130000000 0.36981580000000 0.32086180000000 0.26888900000000 0.53070310000000 0.34148880000000 0.05068510000000 0.31636050000000 0.52809830000000 0.39084540000000 0.39451290000000 0.27371350000000 0.20679280000000 0.37236930000000 0.27553460000000 0.21579380000000 0.37782280000000 0.26436580000000 0.20487050000000 0.54775900000000 0.71457020000000 0.14890200000000 0.38847360000000 0.43548950000000 0.05273430000000 0.37324710000000 0.29788490000000 0.21008880000000 0.54747350000000 0.31777690000000 0.04038380000000 0.39332570000000 0.29346780000000 0.21823070000000 0.37150120000000 0.29819800000000 eigenvalues of H -0.00695191455 -0.00287047253 0.0126323794 0.0246722065 0.0280333527 0.0535458206 0.068779032 0.0763695211 0.0828730515 0.125666526 0.141576429 0.146289528 0.148682835 0.181571559 0.18938518 0.204887012 0.212177189 0.221409987 0.240744601 0.256798975 0.263930202 0.268753467 0.275906243 0.281982018 0.291855386 0.302770199 0.308214431 0.335073276 0.352219023 0.35464656 0.356586757 0.360488138 0.367453839 0.375443682 0.380716697 0.382043475 0.383779419 0.39331863 0.395225282 0.404196158 0.405315155 0.406693289 0.41322102 0.428535693 0.46326613 0.484154704 0.494551869 0.509514702 0.527465778 0.544125655 0.575426628 0.595663995 0.674715859 0.77456934 0.837918046 0.867034315 1.16087375 1.22917789 first 10 eigenvector componentes phi psi of H 1 0.0216266232 0.00463985608 2 -0.290922586 -0.0271569666 3 0.126325723 -0.0144652071 4 0.0202051179 0.00266968064 5 -0.0238082394 -0.0183750374 6 0.0175183164 -0.00298592418 7 0.072783624 -0.00954151537 8 -0.016917583 -0.00808667545 9 0.039792159 0.0157532181 10 0.156794547 -0.00386931639 det of Hessian 1.10709689E-36 grad -0.00000300000000 0.00002850000000 0.00001120000000 -0.00005780000000 0.00022420000000 0.00002790000000 0.00006900000000 -0.00009010000000 0.00009780000000 -0.00013560000000 0.00031170000000 -0.00004750000000 -0.00003470000000 -0.00061110000000 -0.00021480000000 0.00041790000000 0.00060340000000 0.00002230000000 -0.00145320000000 -0.00054670000000 0.00007920000000 -0.00017170000000 0.00093040000000 0.00001100000000 -0.00028520000000 0.00007630000000 0.00004490000000 0.00016710000000 0.00004910000000 -0.00014250000000 0.00030330000000 -0.00143860000000 0.00013740000000 -0.00011760000000 -0.00008660000000 0.00001350000000 -0.00002470000000 0.00032190000000 -0.00015580000000 0.00010230000000 -0.00006600000000 0.00036470000000 -0.00136390000000 0.00242110000000 0.00005410000000 0.00087430000000 -0.00064980000000 -0.00003340000000 -0.00004270000000 0.00031850000000 0.00000740000000 0.00000780000000 0.00038160000000 0.00006550000000 -0.00008600000000 0.00023520000000 0.00037430000000 -0.00003230000000 gradcont 0.00001365060460 -0.00000109992797 -0.00004768615155 -0.00019636905220 0.00017727394733 0.00015155393620 -0.00011803912342 -0.00015382495629 -0.00004671040375 0.00003950443374 -0.00001047357060 -0.00031692044006 0.00013164209061 0.00018509361021 -0.00012435168423 0.00051441947031 0.00040952346594 -0.00048350579070 0.00048228568070 -0.00058327425828 -0.00011540692337 0.00010359570526 -0.00000018504774 0.00026287613208 -0.00042806083236 -0.00035934998591 0.00046532077791 -0.00002146409526 -0.00089200312487 0.00006703627154 -0.00020794129324 -0.00112105637360 0.00016874170075 0.00020047299061 0.00053388196329 0.00007453208766 -0.00003587601675 0.00060112899934 -0.00012502993255 -0.00001126488599 0.00062074620553 0.00025179529590 -0.00015912512566 -0.00013612861749 -0.00004303872495 -0.00005531569644 -0.00010429909827 0.00004497465827 -0.00006186872252 0.00002744883894 -0.00004369230155 0.00002282898543 0.00008316222018 0.00013545960181 -0.00002420286838 0.00016192380326 -0.00001987356869 0.00006677374171 full gradient norm 0.00135209029 projector by dyadic product print rgeq leave out rgrad 0.00000003865815 -0.00000021531954 -0.00000004303516 0.00000013708211 0.00000030153845 0.00000004563360 -0.00000012947297 -0.00000005443008 -0.00000019672542 -0.00000022777930 0.00000013625074 0.00000010564439 0.00000085230039 0.00000002479881 -0.00000006815721 -0.00000087773774 0.00000047957820 -0.00000013542603 -0.00000117720174 0.00000086619911 0.00000014424373 0.00000003482993 0.00000006416225 0.00000006083065 -0.00000007257667 -0.00000002096394 0.00000002914795 0.00000007509021 -0.00000002497347 -0.00000003757694 -0.00000031259376 -0.00000060567354 -0.00000004863711 0.00000004671481 -0.00000030210846 0.00000023119273 -0.00000008686896 0.00000005545733 -0.00000006876967 0.00000004915316 0.00000049596924 -0.00000014155553 -0.00000096052991 0.00000035298266 -0.00000014004803 0.00000043255959 -0.00000013488696 -0.00000002540462 -0.00000010814156 0.00000004862560 0.00000005657613 -0.00000020179980 0.00000009646893 0.00000011820541 0.00000014595863 0.00000005850328 -0.00000001204011 PES reduced grad norm 2.55121014E-06 tang from rgeq is -0.00013569440436 -0.00049590840561 0.00215059339066 0.00056965119766 0.00213538363592 0.00018061688269 -0.00073763643304 -0.00102831658146 0.00013045326672 -0.00203504251909 0.00183164494877 -0.00147908299650 0.00047356943594 -0.00385887107149 -0.00098397170633 -0.01241119859968 0.02399000135288 0.00078509690960 -0.01488086357472 0.12696129470059 0.00162137427018 -0.00713616081185 -0.16217725535599 0.00132318462727 0.00642951111761 0.12970015208588 0.00016987992052 0.00646999534874 0.04077219944971 -0.00200205046070 -0.01014642641295 0.12984436977095 -0.00064899074494 -0.00306211210695 -0.01316739663165 0.00044107434239 0.00723662955665 -0.01488422962463 0.00247642789436 -0.00708922780680 -0.01824954653542 -0.00200945650735 0.00739790662138 -0.15422892994786 0.00073036058604 -0.00025028565633 -0.01157887229025 -0.00016934299870 -0.00066654062672 0.00279687966906 -0.00055705181172 0.00169611582026 -0.00686927516155 -0.00012627658574 0.00067937442630 0.00197326470822 0.00069395074198 -0.00173155025730 test: rgeq*tang gives -1.66180585E-21 1.97861603E-19 -2.21320445E-19 2.19487412E-19 2.58535631E-18 -2.76820955E-19 3.94651179E-19 2.74597494E-19 1.19908102E-20 3.290723E-19 -7.68576521E-19 -1.59401013E-18 1.70068334E-18 2.680224E-18 4.16443749E-18 1.35025522E-17 -2.00196237E-18 7.79609125E-18 1.18864133E-17 1.49466375E-17 5.37527108E-18 7.05578445E-18 -5.94432899E-17 -7.13217623E-18 -9.45321856E-19 -6.47408457E-18 1.94546263E-18 6.75164668E-19 -2.43625204E-18 -1.96299886E-18 -1.66563735E-18 -2.08454808E-17 4.09879243E-18 9.25171737E-19 -2.81217585E-18 6.39853982E-19 7.43247588E-18 3.50523409E-18 7.47083059E-19 -3.41388688E-18 4.76180747E-18 4.17926056E-18 8.58213782E-18 3.22990603E-17 2.30392962E-19 -2.1311349E-18 1.78893358E-18 -1.15196481E-19 8.40256684E-19 -2.07353665E-18 -6.77202841E-19 7.37765697E-19 8.58234958E-18 3.38813179E-21 4.60785923E-19 1.78893358E-18 -1.52635337E-18 tang * gmat * told -0.99736917 tcov is 0.00076849485457 0.00240227715404 0.00506554220892 0.00137720448462 0.00541724258608 -0.04077350906734 -0.08658133633826 0.03740502134438 -0.07800965728921 0.14293589444225 -0.35517637687642 0.01662389955196 -0.02011966784749 0.41212279446792 0.06630799712288 -0.20255236424797 -0.60851130815663 0.21301298238357 2.14390358509837 0.89198730799348 -0.03425031868088 0.01418342961678 -0.93879662355981 -0.08094668345398 0.04825167354748 0.02774806885938 -0.01236296159284 -0.04929523818596 -0.35398680651953 0.07404205644248 -1.48387764989902 1.22105981568993 -0.04660503751712 0.09416463757890 0.16400038831577 -0.06319805932842 0.15852318945766 -0.31513302356945 0.12984441236075 -0.16608591116695 -0.11353472244697 -0.06785738109732 1.85424375273809 -3.88380480845091 0.07161553759389 -0.93818125481522 0.34460548617287 0.12173393486048 0.05881558999976 -0.60293595432109 0.01887190936315 0.12638061362731 -0.71640596439693 -0.01761828510171 0.06760860093283 -0.35657001732990 -0.23266948213555 0.05538848974380 detK is 5.46240375E-35 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 10 |rgnorm| 2.55121014E-06 pred-step length 0.2 pred-step by tangent would be 0.00002713888087 0.00009918168112 -0.00043011867813 -0.00011393023953 -0.00042707672718 -0.00003612337654 0.00014752728661 0.00020566331629 -0.00002609065334 0.00040700850382 -0.00036632898975 0.00029581659930 -0.00009471388719 0.00077177421430 0.00019679434127 0.00248223971994 -0.00479800027058 -0.00015701938192 0.00297617271494 -0.02539225894012 -0.00032427485404 0.00142723216237 0.03243545107120 -0.00026463692545 -0.00128590222352 -0.02594003041718 -0.00003397598410 -0.00129399906975 -0.00815443988994 0.00040041009214 0.00202928528259 -0.02596887395419 0.00012979814899 0.00061242242139 0.00263347932633 -0.00008821486848 -0.00144732591133 0.00297684592493 -0.00049528557887 0.00141784556136 0.00364990930708 0.00040189130147 -0.00147958132428 0.03084578598957 -0.00014607211721 0.00005005713127 0.00231577445805 0.00003386859974 0.00013330812534 -0.00055937593381 0.00011141036234 -0.00033922316405 0.00137385503231 0.00002525531715 -0.00013587488526 -0.00039465294164 -0.00013879014840 0.00034631005146 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.0919740109 Ag is ... -0.00000422509676 -0.00001545770233 0.00006698487386 0.00001775069898 0.00006647528420 0.00000562764252 -0.00002299639021 -0.00003202586033 0.00000405019968 -0.00006338897923 0.00005706380616 -0.00004606369214 0.00001477176492 -0.00012021303143 -0.00003062169217 -0.00038644703450 0.00074733064726 0.00002444486153 -0.00046348729663 0.00395281278635 0.00005049994556 -0.00022223784319 -0.00505085146900 0.00004121286801 0.00020015121748 0.00403801814389 0.00000529377403 0.00020153090658 0.00126959945191 -0.00006237103641 -0.00031588816953 0.00404245301478 -0.00002021530811 -0.00009534073772 -0.00040978284788 0.00001375741173 0.00022528764844 -0.00046317693223 0.00007710217017 -0.00022069971539 -0.00056795079406 -0.00006259253656 0.00023036268539 -0.00480328413546 0.00002273277039 -0.00000776301163 -0.00036067758498 -0.00000527448148 -0.00002076580957 0.00008711446916 -0.00001734497922 0.00005279373955 -0.00021392825027 -0.00000392526407 0.00002117482686 0.00006146360503 0.00002160871018 -0.00005393145141 tang*gmat*Ag -0.031140398 pred-step length set to 0.2 pred-step by Branin used 0.00002713579150 0.00009927748665 -0.00043021205722 -0.00011400431596 -0.00042693920465 -0.00003614367731 0.00014769490138 0.00020568690305 -0.00002601251051 0.00040711733242 -0.00036649374740 0.00029584523514 -0.00009487203613 0.00077207125394 0.00019666859733 0.00248196591457 -0.00479975010242 -0.00015699774534 0.00297675895887 -0.02538704072386 -0.00032433718565 0.00142732820409 0.03243922210951 -0.00026469069369 -0.00128547628836 -0.02593427430124 -0.00003399939844 -0.00129433737671 -0.00815403479261 0.00040057956876 0.00202879980849 -0.02596275737241 0.00012983333081 0.00061232831456 0.00263184076994 -0.00008835732700 -0.00144691565591 0.00297476563562 -0.00049519065025 0.00141744953914 0.00364767842985 0.00040200215912 -0.00147951020993 0.03084921460900 -0.00014600179640 0.00004985813974 0.00231646096916 0.00003387549152 0.00013336894045 -0.00055949489531 0.00011139857051 -0.00033906913590 0.00137395963210 0.00002521010842 -0.00013599586441 -0.00039475156760 -0.00013878249113 0.00034637611927 along NT |Ag| = 0.0311403982 at node 10 ketten-point nach predictor phi & psi is { 149.833316, -92.0500473 }, smallest SVD of gmat(i,j) is 0.00751639853 Product of SVD of gmat(i,i) is 4.82377609E-14 vector of singular values 2.6589509528 2.1666683865 1.6585885778 0.7948141607 0.3264449237 7.5790607395 5.3250418272 4.3858015336 4.2269400365 3.8583745607 3.7118663490 3.4106764770 3.1880023087 3.0478538443 2.9065453874 2.8213749313 2.7884281782 2.6674228672 2.3732252836 2.0777259402 1.9032401987 1.7304872743 1.5186250484 1.4716401483 1.1458372924 0.9363873326 0.9129418878 0.8668412365 0.6961275249 0.6443854277 0.6568431699 0.5736838104 0.5073410553 0.4745098601 0.4471333741 0.4182041314 0.4098278303 0.3168807133 0.3047969845 0.2883691003 0.2669297546 0.2580545146 0.2357453800 0.2486942898 0.2470491446 0.2020869398 0.1948877601 0.1682479987 0.1540021501 0.1298923764 0.0972055831 0.0909915495 0.0751141768 0.0554275029 0.0342308112 0.0242511226 0.0075163985 0.0110442556 11 1.08241749480510 1.50824406966435 108.91426130343601 1.22903334037964 120.44125198075989 1.08135284211559 108.67397160203085 -52.69987171023285 1.08072380156730 113.50809625051340 -174.22406888552274 1.35647295161303 115.38252719151207 -116.08063582445359 1.46972111175781 128.77571659436347 177.33572589842333 1.52996701613783 104.51897690854031 149.83331645849071 1.23233998080044 119.02464367024193 84.28807432862894 1.08252876401740 108.56283027073283 -98.67856264365628 0.99422107459479 116.93202150487801 7.47785715251284 1.52858727867270 115.35717091230663 23.47968437866671 1.07632179408097 110.65393740646213 -68.43949825087549 1.08379464630237 108.77953958191752 -188.13489305760061 1.08123690871300 112.69227664704249 50.71596012744332 1.34537707605047 117.81986314896993 -92.05004725606234 1.45430187197731 123.15393423435273 176.79326860855264 1.08245282528061 110.63097371856456 120.34683188460994 0.99046289217599 118.99551008093161 -1.75828413755681 1.07702883630320 108.59980013491213 0.76077027248906 1.08309912902357 110.66458689822606 smallest SVD of gmat(i,j) is 0.00751639853 Product of SVD of gmat(i,i) is 4.82377609E-14 vector of singular values 2.6589509528 2.1666683865 1.6585885778 0.7948141607 0.3264449237 7.5790607395 5.3250418272 4.3858015336 4.2269400365 3.8583745607 3.7118663490 3.4106764770 3.1880023087 3.0478538443 2.9065453874 2.8213749313 2.7884281782 2.6674228672 2.3732252836 2.0777259402 1.9032401987 1.7304872743 1.5186250484 1.4716401483 1.1458372924 0.9363873326 0.9129418878 0.8668412365 0.6961275249 0.6443854277 0.6568431699 0.5736838104 0.5073410553 0.4745098601 0.4471333741 0.4182041314 0.4098278303 0.3168807133 0.3047969845 0.2883691003 0.2669297546 0.2580545146 0.2357453800 0.2486942898 0.2470491446 0.2020869398 0.1948877601 0.1682479987 0.1540021501 0.1298923764 0.0972055831 0.0909915495 0.0751141768 0.0554275029 0.0342308112 0.0242511226 0.0075163985 0.0110442556 kette( 11) angstroem,degree in Vri2 1 ch2 1.08241749 2 cc3 1.50824407 3 cch3 108.914261 4 oc4 1.22903334 5 occ4 120.441252 6 hc5 1.08135284 7 hcc5 108.673972 8 dih5 -52.6998717 9 hc6 1.0807238 10 hcc6 113.508096 11 dih6 -174.224069 12 nc7 1.35647295 13 ncc7 115.382527 14 dih7 -116.080636 15 cn8 1.46972111 16 cnc8 128.775717 17 dih8 177.335726 18 cc9 1.52996702 19 ccn9 104.518977 20 dih9 149.833316 21 oc10 1.23233998 22 occ10 119.024644 23 dih10 84.2880743 24 hc11 1.08252876 25 hcn11 108.56283 26 dih11 -98.6785626 27 hn12 0.994221075 28 hnc12 116.932022 29 dih12 7.47785715 30 cc13 1.52858728 31 ccn13 115.357171 32 dih13 23.4796844 33 hc14 1.07632179 34 hcc14 110.653937 35 dih14 -68.4394983 36 hc15 1.08379465 37 hcc15 108.77954 38 dih15 -188.134893 39 hc16 1.08123691 40 hcc16 112.692277 41 dih16 50.7159601 42 nc17 1.34537708 43 ncc17 117.819863 44 dih17 -92.0500473 45 cn18 1.45430187 46 cnc18 123.153934 47 dih18 176.793269 48 hc19 1.08245283 49 hcn19 110.630974 50 dih19 120.346832 51 hn20 0.990462892 52 hnc20 118.99551 53 dih20 -1.75828414 54 hc21 1.07702884 55 hcn21 108.5998 56 dih21 0.760770272 57 hc22 1.08309913 58 hcn22 110.664587 Energy -492.624851 at iter 0kete( 11) iterNT= 1 Diag of Hessian 0.37845540000000 0.32921460000000 0.25614490000000 0.81780290000000 0.65034290000000 0.38109050000000 0.25818510000000 0.20275440000000 0.37973000000000 0.27349910000000 0.19298510000000 0.51660400000000 0.70141150000000 0.13185550000000 0.37133110000000 0.57941000000000 0.05172660000000 0.31132620000000 0.43943660000000 0.43058460000000 0.81018960000000 0.66062170000000 0.14632810000000 0.37015020000000 0.32182590000000 0.26945360000000 0.53066180000000 0.34134130000000 0.05073030000000 0.31608060000000 0.52827890000000 0.38729670000000 0.39422340000000 0.27347420000000 0.20642290000000 0.37246270000000 0.27596040000000 0.21578720000000 0.37852860000000 0.26504400000000 0.20399270000000 0.54729830000000 0.71157140000000 0.14945460000000 0.38862020000000 0.43528220000000 0.05244600000000 0.37319570000000 0.29791080000000 0.21006780000000 0.54721350000000 0.31759830000000 0.04019420000000 0.39327910000000 0.29352120000000 0.21828250000000 0.37164070000000 0.29807140000000 eigenvalues of H -0.00735122014 -0.00317519203 0.0126221595 0.0245747428 0.0279997509 0.0532137292 0.0685976681 0.0763688573 0.0828533521 0.125589002 0.141652057 0.146118452 0.14867359 0.181533268 0.18932118 0.204718619 0.212074801 0.221424065 0.240726772 0.25609006 0.263813304 0.268620621 0.275914262 0.281994792 0.290285463 0.303298633 0.308022039 0.334451309 0.352457698 0.354654183 0.356558832 0.360234584 0.367384145 0.375403925 0.380693499 0.382080654 0.383752756 0.393326167 0.395176119 0.403957276 0.405677165 0.406687396 0.413216453 0.428525509 0.463019852 0.483559863 0.494621408 0.509722093 0.52733254 0.543953772 0.575335738 0.59568308 0.674857121 0.772160003 0.838076101 0.863704794 1.15881724 1.2277376 first 10 eigenvector componentes phi psi of H 1 0.0191980015 0.00444955893 2 -0.264726835 -0.0265865519 3 0.113212335 -0.0138009115 4 0.0175353573 0.0019727392 5 -0.019751679 -0.0193944525 6 0.0155347718 -0.0028121005 7 0.0588575564 -0.00906832435 8 -0.0179439942 -0.0077767987 9 0.0359548235 0.0150526922 10 0.147227086 -0.00385043446 det of Hessian 1.24456279E-36 grad 0.00000120000000 0.00002210000000 0.00000600000000 -0.00005020000000 0.00016260000000 0.00002420000000 0.00005760000000 -0.00007650000000 0.00008040000000 -0.00011430000000 0.00026950000000 -0.00001970000000 -0.00003810000000 -0.00051320000000 -0.00016900000000 0.00037910000000 0.00052020000000 0.00001940000000 -0.00130300000000 -0.00041010000000 0.00007330000000 -0.00016860000000 0.00076730000000 0.00000700000000 -0.00023710000000 0.00005780000000 0.00004030000000 0.00014380000000 0.00003790000000 -0.00011040000000 0.00027730000000 -0.00124800000000 0.00010800000000 -0.00008570000000 -0.00006670000000 0.00001090000000 -0.00002650000000 0.00025550000000 -0.00013000000000 0.00011020000000 -0.00007810000000 0.00033610000000 -0.00117620000000 0.00205110000000 0.00004780000000 0.00076020000000 -0.00054860000000 -0.00002420000000 -0.00003860000000 0.00027350000000 0.00000590000000 0.00001590000000 0.00031900000000 0.00005850000000 -0.00007550000000 0.00019680000000 0.00031050000000 -0.00001070000000 gradcont 0.00001690315097 0.00000611139317 -0.00003923119559 -0.00015998641588 0.00013137049265 0.00013146962647 -0.00010507805697 -0.00012144866163 -0.00004589482504 0.00004279384486 -0.00000210784820 -0.00022731072618 0.00009815923237 0.00015068187635 -0.00009291012344 0.00041850720898 0.00035016486408 -0.00040178645156 0.00039587830276 -0.00048541412181 -0.00010956174016 0.00009794767708 -0.00000323893073 0.00021143865251 -0.00036243497360 -0.00031487246329 0.00038199202399 -0.00002254449397 -0.00074950973161 0.00004058971426 -0.00017262102382 -0.00094743855032 0.00012584314045 0.00017705013613 0.00045485487416 0.00005456029733 -0.00002918070440 0.00048758559934 -0.00008579526817 -0.00000849539431 0.00051248609749 0.00024682558597 -0.00014879650488 -0.00011907664004 -0.00004319287286 -0.00005205749189 -0.00008852180320 0.00004853914836 -0.00005759613174 0.00001710351537 -0.00004809443592 0.00002217929330 0.00007754598024 0.00013228388560 -0.00002183314808 0.00015007897227 -0.00002281437058 0.00006968267809 full gradient norm 0.00113332886 projector by dyadic product print rgeq leave out rgrad 0.00000370179256 -0.00000154193971 -0.00000325663248 -0.00000249915516 -0.00002174041524 0.00000126690152 0.00000068421923 -0.00000236354709 -0.00000028281011 -0.00000284514138 0.00001298286936 0.00001949475013 -0.00000882902703 -0.00001004781933 0.00000779334102 0.00003431128848 0.00002380265925 0.00000092843159 -0.00010751842447 0.00004072301959 0.00000821169686 -0.00002720702373 0.00000133451074 -0.00000200645322 -0.00000234846464 -0.00000503668984 0.00000335686317 0.00000628480220 -0.00000254564641 0.00000689237459 0.00002732922656 -0.00006406836680 -0.00000516441687 0.00001116106867 0.00000435090875 -0.00000002449419 -0.00000623548025 -0.00000948152881 -0.00000178313122 0.00002601468030 -0.00002335243945 0.00003571810645 -0.00005406264307 0.00005804695585 0.00000314300278 0.00004072615585 -0.00001371675034 0.00000327802163 -0.00000353320760 0.00001131213955 -0.00000014599869 0.00000931194625 0.00000489994390 0.00000466976338 -0.00000457418088 0.00000320295228 0.00000232085296 PES reduced grad norm 0.000182600273 tang from rgeq is -0.00014438363966 -0.00046173217080 0.00225880044537 0.00052112724649 0.00213477479487 0.00019254392479 -0.00085398827767 -0.00100467995719 0.00013664447730 -0.00204121005073 0.00204855715198 -0.00143784067543 0.00036192069888 -0.00409793799744 -0.00066397516352 -0.01193414627572 0.02646698240389 0.00075764356851 -0.01694281965673 0.12686625919219 0.00162467668970 -0.00747160521728 -0.16534596114109 0.00122213304895 0.00679506958760 0.12884424750627 0.00022593372157 0.00646449294610 0.04199426663235 -0.00210428924302 -0.00987270748631 0.12989492460477 -0.00070738324014 -0.00287480041648 -0.02037703802406 0.00040573573615 0.00724159499607 -0.02251229185126 0.00251915098117 -0.00667071237452 -0.02627012275335 -0.00197667080071 0.00744340997906 -0.15459906361625 0.00073418516242 -0.00012145402271 -0.01491720788701 -0.00015955585910 -0.00067147223070 0.00295800694378 -0.00059182746951 0.00166355871343 -0.01035815999353 -0.00011047332506 0.00071081479217 0.00212202003511 0.00073320329026 -0.00174756659856 test: rgeq*tang gives 1.36104298E-20 2.59245021E-19 -2.24400865E-19 5.48771471E-19 5.000459E-18 -7.09456268E-20 -1.59559831E-19 -5.28283861E-19 7.2897773E-20 -1.25948505E-18 1.32412425E-18 -2.62580214E-19 2.3613161E-18 -3.11475191E-18 -5.08219768E-21 -4.69150374E-18 2.09704182E-18 7.36706906E-19 2.52500522E-18 4.28877133E-17 2.30223555E-18 7.8231963E-18 1.91617911E-17 -5.49962611E-18 4.40579555E-18 5.52551355E-18 -1.28295051E-18 -8.61591326E-20 -1.56444338E-18 -4.85042829E-18 1.02135762E-17 3.20864551E-17 7.24557277E-19 -2.70648202E-18 4.65711949E-18 2.06257817E-18 -8.87690529E-19 -7.0119505E-18 -4.99220043E-19 5.21809353E-18 -1.23804453E-18 -1.34170019E-18 -2.05625718E-17 -2.15637648E-17 1.49077799E-19 1.59242194E-18 2.32425841E-18 -2.47333621E-19 -4.60785923E-19 2.52077005E-18 1.27986678E-18 -2.22261445E-18 2.3293406E-19 1.52465931E-20 -2.71050543E-20 8.13151629E-20 -5.0567867E-18 tang * gmat * told -0.9975348 tcov is 0.00080627943696 0.00248619114857 0.00527327694171 0.00137153953223 0.00549294547957 -0.03929192036070 -0.08546605055748 0.00816747638702 -0.06634293057474 0.12539419150530 -0.33284354892833 -0.02081985475956 -0.16009664925308 0.42124928024440 0.04817788022605 -0.00796819927249 -0.51592289610933 0.19652471520211 1.90504999197512 0.89809252182041 -0.03412708703950 -0.00194751534467 -0.93967865276274 -0.07613645905119 0.05144953777847 0.03934971199827 -0.01303176338626 -0.03978840161755 -0.34720846679916 0.08319842087332 -1.48750737429502 1.17480284972764 -0.04386943278120 0.09996572529501 0.14336125932411 -0.06269595397640 0.16460616935561 -0.33365040095976 0.12858266617754 -0.16435952217301 -0.13819572687026 -0.08149360555246 1.87474096857690 -3.84603783920318 0.07052395152866 -0.97062698334928 0.19394190702237 0.11438304764967 0.07250880818874 -0.61310326144646 0.01688015973375 0.12228917231616 -0.73318165940130 -0.01282039044207 0.05573112632368 -0.37579689721746 -0.20349842958339 0.03661307461128 detK is 5.52510889E-35 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 11 |rgnorm| 0.000182600273 pred-step length 0.2 pred-step by tangent would be 0.00002887672793 0.00009234643416 -0.00045176008907 -0.00010422544930 -0.00042695495897 -0.00003850878496 0.00017079765553 0.00020093599144 -0.00002732889546 0.00040824201015 -0.00040971143040 0.00028756813509 -0.00007238413978 0.00081958759949 0.00013279503270 0.00238682925514 -0.00529339648078 -0.00015152871370 0.00338856393135 -0.02537325183844 -0.00032493533794 0.00149432104346 0.03306919222822 -0.00024442660979 -0.00135901391752 -0.02576884950125 -0.00004518674431 -0.00129289858922 -0.00839885332647 0.00042085784860 0.00197454149726 -0.02597898492095 0.00014147664803 0.00057496008330 0.00407540760481 -0.00008114714723 -0.00144831899921 0.00450245837025 -0.00050383019623 0.00133414247490 0.00525402455067 0.00039533416014 -0.00148868199581 0.03091981272325 -0.00014683703248 0.00002429080454 0.00298344157740 0.00003191117182 0.00013429444614 -0.00059160138876 0.00011836549390 -0.00033271174269 0.00207163199871 0.00002209466501 -0.00014216295843 -0.00042440400702 -0.00014664065805 0.00034951331971 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.103394231 Ag is ... -0.00000377573621 -0.00001291860394 0.00006243281727 0.00001435375295 0.00005828731365 0.00000541916838 -0.00002425739778 -0.00002710438729 0.00000363245367 -0.00005611390314 0.00005809665864 -0.00003907255255 0.00001080932734 -0.00011438901652 -0.00001699516784 -0.00032958619955 0.00073740934394 0.00002120268197 -0.00047374531222 0.00349732144267 0.00004463958633 -0.00020551184370 -0.00455984369558 0.00003348044959 0.00018787248045 0.00354922227837 0.00000633866770 0.00017908927597 0.00116132654946 -0.00005815982388 -0.00027020646665 0.00358043325455 -0.00001958030334 -0.00007897946052 -0.00058126053868 0.00001117550773 0.00019935017314 -0.00064055259683 0.00006945988960 -0.00018176454864 -0.00074533588688 -0.00005321246803 0.00020278685932 -0.00425793039962 0.00002007380871 -0.00000165990742 -0.00041634536555 -0.00000406663599 -0.00001895612017 0.00008210939869 -0.00001616120382 0.00004516141318 -0.00029075326294 -0.00000267353717 0.00001942329712 0.00005934617942 0.00001996065744 -0.00004658558701 tang*gmat*Ag -0.0275334204 pred-step length set to 0.2 pred-step by Branin used 0.00002742634773 0.00009383868572 -0.00045350206163 -0.00010426338006 -0.00042338978220 -0.00003936397777 0.00017620188203 0.00019688196131 -0.00002638556614 0.00040760247367 -0.00042200489449 0.00028381681153 -0.00007851723579 0.00083090363511 0.00012345019796 0.00239406176937 -0.00535642427107 -0.00015401291189 0.00344121065126 -0.02540398709791 -0.00032425486016 0.00149280536871 0.03312197986655 -0.00024319666444 -0.00136467583767 -0.02578098651933 -0.00004604307473 -0.00130087603632 -0.00843569147493 0.00042246371678 0.00196273682735 -0.02600769808968 0.00014222821141 0.00057369424827 0.00422218416786 -0.00008117711194 -0.00144804797314 0.00465287225441 -0.00050454559813 0.00132030879181 0.00541400141915 0.00038652691023 -0.00147301151529 0.03092892967058 -0.00014581295593 0.00001205730365 0.00302426656173 0.00002953939749 0.00013769424404 -0.00059642962165 0.00011739241589 -0.00032804532741 0.00211198548987 0.00001942014908 -0.00014108774315 -0.00043108121484 -0.00014499104315 0.00033839029979 along NT |Ag| = 0.0275336421 at node 11 ketten-point nach predictor phi & psi is { 148.377775, -90.2779501 }, smallest SVD of gmat(i,j) is 0.0075891417 Product of SVD of gmat(i,i) is 5.28204249E-14 vector of singular values 2.6584733249 2.1666657933 1.6590697952 0.7945933276 0.3263920367 7.6047374679 5.3259910832 4.3764240413 4.2282938167 3.8650196068 3.7097315055 3.4124222037 3.1896994403 3.0478774805 2.9067848863 2.8260812837 2.7910763785 2.6645415901 2.3754682792 2.0789618918 1.9061545821 1.7312407498 1.5151360458 1.4747102999 1.1453835922 0.9399640269 0.9144119307 0.8659303162 0.6952031982 0.6470635861 0.6568592499 0.5766899319 0.5076360233 0.4755587715 0.4465802242 0.4186173482 0.4092787495 0.3267125449 0.3076930408 0.2928738093 0.2671016227 0.2583271873 0.2360494558 0.2486668985 0.2469725591 0.2024112441 0.1950070763 0.1684708486 0.1532596004 0.1313633845 0.0968150226 0.0912009592 0.0755073272 0.0555235108 0.0342155987 0.0239562724 0.0075891417 0.0110307320 12 1.08243200819942 1.50829372694508 108.88827754910277 1.22897816658971 120.41699353296271 1.08133201160118 108.68406722629190 -52.68859120470005 1.08070983893073 113.53145015215482 -174.24824798509832 1.35662314096168 115.37802848524763 -116.03302855261066 1.46978643877182 128.91288623070437 177.02882539203216 1.52988551603643 104.71614375680036 148.37777520370045 1.23216839256372 119.11017511816596 86.18582399880023 1.08240006991916 108.48464010422533 -100.15570437434022 0.99419670965543 116.85748679774971 6.99452762998060 1.52881083678438 115.46962744967996 21.98955303173436 1.07639705798911 110.68680766587376 -68.19758491585604 1.08375168923615 108.69657254388152 -187.86830311274443 1.08096991475187 112.76792476905317 51.02615956144121 1.34558161722817 117.73546580531574 -90.27795010735406 1.45422471110457 123.15462506696940 176.96654632000443 1.08246845685241 110.63886301767225 120.31265898424834 0.99052501355063 118.97671446803626 -1.63727628165706 1.07703911300078 108.59171640262613 0.73607113805994 1.08302240308823 110.68397523438232 smallest SVD of gmat(i,j) is 0.0075891417 Product of SVD of gmat(i,i) is 5.28204249E-14 vector of singular values 2.6584733249 2.1666657933 1.6590697952 0.7945933276 0.3263920367 7.6047374679 5.3259910832 4.3764240413 4.2282938167 3.8650196068 3.7097315055 3.4124222037 3.1896994403 3.0478774805 2.9067848863 2.8260812837 2.7910763785 2.6645415901 2.3754682792 2.0789618918 1.9061545821 1.7312407498 1.5151360458 1.4747102999 1.1453835922 0.9399640269 0.9144119307 0.8659303162 0.6952031982 0.6470635861 0.6568592499 0.5766899319 0.5076360233 0.4755587715 0.4465802242 0.4186173482 0.4092787495 0.3267125449 0.3076930408 0.2928738093 0.2671016227 0.2583271873 0.2360494558 0.2486668985 0.2469725591 0.2024112441 0.1950070763 0.1684708486 0.1532596004 0.1313633845 0.0968150226 0.0912009592 0.0755073272 0.0555235108 0.0342155987 0.0239562724 0.0075891417 0.0110307320 kette( 12) angstroem,degree in Vri2 1 ch2 1.08243201 2 cc3 1.50829373 3 cch3 108.888278 4 oc4 1.22897817 5 occ4 120.416994 6 hc5 1.08133201 7 hcc5 108.684067 8 dih5 -52.6885912 9 hc6 1.08070984 10 hcc6 113.53145 11 dih6 -174.248248 12 nc7 1.35662314 13 ncc7 115.378028 14 dih7 -116.033029 15 cn8 1.46978644 16 cnc8 128.912886 17 dih8 177.028825 18 cc9 1.52988552 19 ccn9 104.716144 20 dih9 148.377775 21 oc10 1.23216839 22 occ10 119.110175 23 dih10 86.185824 24 hc11 1.08240007 25 hcn11 108.48464 26 dih11 -100.155704 27 hn12 0.99419671 28 hnc12 116.857487 29 dih12 6.99452763 30 cc13 1.52881084 31 ccn13 115.469627 32 dih13 21.989553 33 hc14 1.07639706 34 hcc14 110.686808 35 dih14 -68.1975849 36 hc15 1.08375169 37 hcc15 108.696573 38 dih15 -187.868303 39 hc16 1.08096991 40 hcc16 112.767925 41 dih16 51.0261596 42 nc17 1.34558162 43 ncc17 117.735466 44 dih17 -90.2779501 45 cn18 1.45422471 46 cnc18 123.154625 47 dih18 176.966546 48 hc19 1.08246846 49 hcn19 110.638863 50 dih19 120.312659 51 hn20 0.990525014 52 hnc20 118.976714 53 dih20 -1.63727628 54 hc21 1.07703911 55 hcn21 108.591716 56 dih21 0.736071138 57 hc22 1.0830224 58 hcn22 110.683975 Energy -492.624739 at iter 0kete( 12) iterNT= 1 Diag of Hessian 0.37842800000000 0.32914380000000 0.25617260000000 0.81788330000000 0.65065040000000 0.38114140000000 0.25822110000000 0.20274040000000 0.37974690000000 0.27347200000000 0.19283370000000 0.51622900000000 0.70206430000000 0.13149020000000 0.37093220000000 0.58010340000000 0.05093100000000 0.31108480000000 0.43429890000000 0.42817040000000 0.81122220000000 0.66057830000000 0.14478710000000 0.37046350000000 0.32283740000000 0.26998060000000 0.53064460000000 0.34119890000000 0.05076680000000 0.31578030000000 0.52851020000000 0.38348500000000 0.39392170000000 0.27321330000000 0.20610410000000 0.37254420000000 0.27634130000000 0.21581530000000 0.37926000000000 0.26576740000000 0.20308840000000 0.54687080000000 0.70861200000000 0.15013660000000 0.38876900000000 0.43511780000000 0.05216070000000 0.37314980000000 0.29793160000000 0.21004000000000 0.54693260000000 0.31742480000000 0.04003320000000 0.39323980000000 0.29357560000000 0.21833640000000 0.37178750000000 0.29794520000000 eigenvalues of H -0.00770437263 -0.00348047655 0.0126311313 0.0244739039 0.0279875144 0.0528969494 0.0683835901 0.0763678011 0.0828306306 0.125511484 0.1417498 0.145928026 0.148672339 0.181495744 0.189285308 0.204572749 0.211998539 0.221432733 0.24069078 0.255390546 0.263704103 0.268494339 0.27591267 0.282006963 0.288703111 0.303632831 0.308163615 0.333848922 0.352691407 0.354677713 0.356530679 0.36000946 0.367317675 0.375350412 0.380675664 0.382121072 0.383737581 0.393340393 0.395125148 0.403622582 0.406144675 0.406684502 0.413213728 0.428520868 0.46278355 0.482970286 0.49469864 0.509952588 0.527231987 0.543774063 0.575152711 0.595744921 0.674949886 0.769502579 0.838155185 0.860551718 1.1565509 1.22674795 first 10 eigenvector componentes phi psi of H 1 0.0170893675 0.00424577339 2 -0.241978447 -0.0260126278 3 0.101938576 -0.0131306539 4 0.015205265 0.00129451822 5 -0.0161752821 -0.0203965367 6 0.0138437775 -0.00264702869 7 0.0465477613 -0.00859935706 8 -0.019002744 -0.00746700511 9 0.0326514864 0.0143667426 10 0.13928 -0.00380692701 det of Hessian 1.37796367E-36 grad 0.00000470000000 0.00001590000000 0.00000160000000 -0.00004260000000 0.00010320000000 0.00002010000000 0.00004560000000 -0.00006190000000 0.00006270000000 -0.00009190000000 0.00022220000000 0.00000340000000 -0.00004370000000 -0.00040900000000 -0.00012260000000 0.00033850000000 0.00042980000000 0.00001640000000 -0.00111750000000 -0.00027690000000 0.00006350000000 -0.00015290000000 0.00059750000000 0.00000300000000 -0.00018690000000 0.00003850000000 0.00003480000000 0.00011770000000 0.00002680000000 -0.00007880000000 0.00024710000000 -0.00103610000000 0.00007870000000 -0.00005580000000 -0.00004700000000 0.00000800000000 -0.00002740000000 0.00018930000000 -0.00010390000000 0.00011430000000 -0.00008410000000 0.00029520000000 -0.00096550000000 0.00165910000000 0.00004000000000 0.00063030000000 -0.00044120000000 -0.00001590000000 -0.00003360000000 0.00022370000000 0.00000310000000 0.00002110000000 0.00025360000000 0.00004970000000 -0.00006280000000 0.00015660000000 0.00024450000000 0.00000650000000 gradcont 0.00001873916902 0.00001278621435 -0.00003033794768 -0.00012426156176 0.00008686306035 0.00010902664052 -0.00008977402643 -0.00008881899754 -0.00004381103412 0.00004399867208 0.00000418037226 -0.00014429079659 0.00006701005686 0.00011494326169 -0.00006304267954 0.00032219392876 0.00028459184334 -0.00031650896649 0.00030747570918 -0.00037958558009 -0.00010363778807 0.00009215653759 -0.00000936337552 0.00016114649218 -0.00029377930763 -0.00026435491595 0.00029790605962 -0.00002281467561 -0.00059806527849 0.00001472107777 -0.00013409937563 -0.00076071232603 0.00008570162530 0.00014931382485 0.00037005942177 0.00003505843261 -0.00002188993098 0.00037330037613 -0.00005136345334 -0.00000538607162 0.00040026021669 0.00023450753057 -0.00013549920479 -0.00009946630353 -0.00004111566587 -0.00004800747227 -0.00007117787426 0.00004916490919 -0.00005103445356 0.00000648108940 -0.00005115228392 0.00002104629467 0.00006606337409 0.00012194366947 -0.00001786419183 0.00013064624866 -0.00002467986214 0.00006778727006 full gradient norm 0.00090627047 projector by dyadic product print rgeq leave out rgrad 0.00000664854849 -0.00000251378319 -0.00000560962940 -0.00000544767554 -0.00004037554757 0.00000223830555 0.00000127052196 -0.00000415801321 -0.00000014068866 -0.00000509216497 0.00002240882862 0.00003392725961 -0.00002090198272 -0.00001711442376 0.00001509742631 0.00006995754289 0.00004317550467 0.00000201321702 -0.00018638610621 0.00007422843708 0.00001280526357 -0.00004277453476 0.00000091940536 -0.00000401477455 -0.00000406120045 -0.00001044104279 0.00000602643403 0.00001059478491 -0.00000470153385 0.00001255444816 0.00005240753049 -0.00011398190506 -0.00000943934316 0.00001964130220 0.00000833877699 -0.00000050866172 -0.00001161675727 -0.00001708376042 -0.00000403689012 0.00004873134346 -0.00004145926398 0.00006124427851 -0.00009151105265 0.00010678884904 0.00000521840953 0.00006992993138 -0.00002460033380 0.00000550155753 -0.00000628784540 0.00001949211872 -0.00000160899217 0.00001596882232 0.00000895973765 0.00000777373175 -0.00000755865044 0.00000581482303 0.00000447130240 PES reduced grad norm 0.000323588202 tang from rgeq is -0.00015270357104 -0.00042254758206 0.00236005069525 0.00047930951398 0.00210494240835 0.00020359510276 -0.00097546067126 -0.00097592014556 0.00014208189716 -0.00203552481562 0.00226607058190 -0.00140460191543 0.00023600836145 -0.00428574557157 -0.00034586426663 -0.01129142821129 0.02913297732285 0.00074869639037 -0.01895935562897 0.12589799218121 0.00161664214339 -0.00772491541037 -0.16865892932251 0.00111901557977 0.00706359766303 0.12700291376741 0.00028503040175 0.00642364488985 0.04289644640988 -0.00221501423576 -0.00948856680499 0.12888288441407 -0.00074897491899 -0.00274275521495 -0.02698385388783 0.00036320263213 0.00720846729084 -0.02945184815315 0.00253076764980 -0.00608836538046 -0.03366228298148 -0.00192628497082 0.00743869423435 -0.15508199792955 0.00073264976337 0.00002017715596 -0.01828623105779 -0.00014774573891 -0.00067589764140 0.00311668195994 -0.00063780909102 0.00163216073837 -0.01378263237346 -0.00009406755601 0.00074725341697 0.00226866765756 0.00077182914006 -0.00175645762540 test: rgeq*tang gives -1.12130949E-19 3.52603934E-19 3.54896879E-19 -6.68732512E-19 -3.23270124E-18 -1.55145996E-19 -7.50047675E-19 9.97381295E-20 4.26136982E-19 6.28286689E-19 -6.32627732E-19 4.26586968E-19 -2.7243756E-18 4.07719309E-18 1.08504921E-18 2.59170906E-18 1.21803338E-18 -7.90493498E-19 -7.7588218E-19 1.9839788E-17 -4.71458538E-18 1.08860674E-17 -1.17983219E-17 -2.50806456E-18 6.5267462E-18 1.09682296E-17 2.45885724E-18 7.39359178E-18 2.00601225E-18 5.15948944E-19 4.35374935E-18 -3.66765266E-19 1.37526387E-18 1.80619188E-18 6.04913873E-19 4.41519894E-18 -5.38554136E-18 7.7780918E-18 1.05053261E-18 1.707989E-18 -3.41285456E-18 1.74488787E-19 1.95664611E-17 5.50571416E-19 -2.98155597E-19 2.66307159E-18 -7.79609125E-18 -2.03287907E-19 -1.8973538E-19 1.80248611E-18 1.38235777E-18 3.33730981E-18 7.17691016E-18 4.7433845E-19 -2.57498016E-19 2.30392962E-19 1.6889837E-18 tang * gmat * told -0.997571797 tcov is 0.00084080807342 0.00255371790062 0.00545284831925 0.00135873172746 0.00551453358351 -0.03763690272866 -0.08378131513135 -0.02159618656445 -0.05414635622740 0.10679576503145 -0.30855018504446 -0.05875429230436 -0.30197783190321 0.42845167462194 0.02933128993812 0.18997145118807 -0.41932486702054 0.17848635136009 1.64849350352182 0.90083081590086 -0.03416645106359 -0.01657539548096 -0.94144786191679 -0.07141586729321 0.05555242917166 0.05048912687390 -0.01377178825152 -0.02993175502643 -0.33861677941592 0.09339089544779 -1.48498122014283 1.12419735178995 -0.04075329216797 0.10523123252514 0.12323307070526 -0.06202198875776 0.17083676880028 -0.34957974587835 0.12699392382935 -0.16055943192820 -0.16184750012812 -0.09460320837753 1.88292030583616 -3.80052498631168 0.06835429907666 -0.99894792803843 0.03645191224083 0.10637582269824 0.08697541413922 -0.62097482053512 0.01522696821915 0.11801528151217 -0.74902100034519 -0.00861293147241 0.04440942187948 -0.39731943398487 -0.17642491179011 0.01688997296424 detK is 5.52915594E-35 dstep by linsolve dstep norm Chartesian whould be 0.00274832535 dstep norm by gmat whould be 0.00795409333 dstep is -0.00001402067806 0.00001172653217 -0.00001691270309 0.00000087985359 0.00003156476156 -0.00000796562873 0.00004984921542 -0.00003640737167 0.00000814879183 -0.00000568908498 -0.00011252236529 -0.00003288644241 -0.00004746578339 0.00010092874353 -0.00008638471972 0.00003482197679 -0.00064356586120 -0.00002246381494 0.00049251148948 -0.00020706153782 0.00000823768598 -0.00002048938850 0.00049434301745 0.00001279422138 -0.00004952034129 -0.00002191461425 -0.00000886271379 -0.00006351403269 -0.00032874688344 0.00001629038214 -0.00011711183956 -0.00017719174415 0.00000607023532 -0.00000653607853 0.00135873802694 0.00000161448825 0.00000543718794 0.00139085055755 -0.00000450032736 -0.00014425982946 0.00148776852028 -0.00008182482962 0.00014659936663 0.00006081899478 0.00001027763073 -0.00011151016685 0.00040647755887 -0.00002156550979 0.00003115403156 -0.00004484061687 -0.00000655762048 0.00004303449391 0.00040276391044 -0.00002363026173 0.00000809128712 -0.00006211586472 0.00001427883687 -0.00010133871356 dstep phi & psi is -0.00020706153782 0.00006081899478 point nach dstep addition in Bohr/radian 2.04548656929782 2.85027454669322 1.90044203263252 2.32243364771718 2.10170456098414 2.04341393148364 1.89694465207903 -0.91962579500753 2.04225430964102 1.98149190528454 -3.04131814197853 2.56361398854985 2.01367900014492 -2.02505744487250 2.77740818756977 2.24998911752247 3.08909228423368 2.89104293515978 1.82813398587977 2.58947363249014 2.32846966052518 2.07884422294687 1.50472072868857 2.04545302957856 1.89336462265145 -1.74806870705956 1.87875113398579 2.03948437039476 0.12174878893578 2.88905083935663 2.01520805759713 0.38361290672854 2.03410225409409 1.93184268124785 -1.18891365144288 2.04799604086102 1.89711849901581 -3.27752957349483 2.04273313272660 1.96802730278560 0.89206225061670 2.54269958873870 2.05501810812080 -1.57558664012418 2.74809743875417 2.14934216966045 3.08905535280020 2.04554790245624 1.93104357939460 2.09980717422118 1.87181493717626 2.07657841908071 -0.02817309774793 2.03528586204987 1.89529106822333 0.01278474892381 2.04663055375575 1.93169844335784 ketten-point nach dstep addition phi & psi { 148.365911, -90.2744654 }, Nr j in vri2 is = 12 hypo |dstep| 0.00795409333 rg 0.000323588202 smallest SVD of gmat(i,j) is 0.00759024107 Product of SVD of gmat(i,i) is 5.27755549E-14 vector of singular values 2.6584902729 2.1666610990 1.6590563339 0.7945977358 0.3263936767 7.6047096629 5.3262663132 4.3761924822 4.2282942587 3.8652628848 3.7096865977 3.4123541940 3.1897047844 3.0479078513 2.9069145424 2.8261029074 2.7910576028 2.6645381143 2.3755359310 2.0789474191 1.9061152248 1.7311640802 1.5150122332 1.4748111323 1.1454000864 0.9399165109 0.9143878423 0.8659641931 0.6952312822 0.6470450909 0.6568475668 0.5766702657 0.5076305713 0.4755595458 0.4465707420 0.4186262037 0.4092557973 0.3265340155 0.3076598199 0.2928583155 0.2670851380 0.2583339488 0.2360540226 0.2486579458 0.2469510220 0.2024141818 0.1950087873 0.1684766141 0.1532347204 0.1314042251 0.0968028018 0.0912109680 0.0755021394 0.0555273933 0.0342047945 0.0239532787 0.0075902411 0.0110329284 12 1.08242458877809 1.50829993235701 108.88730852258799 1.22897863218805 120.41880206059524 1.08132779637311 108.68692337596974 -52.69067719345600 1.08071415108451 113.53112419159388 -174.25469504177997 1.35660573821045 115.37530889616687 -116.02724576153001 1.46974072595898 128.91488138302424 176.99195178406109 1.52987362870067 104.74436258672803 148.36591145139221 1.23217275175825 119.10900116267095 86.21414776755111 1.08240684032774 108.48180279764735 -100.15695998925585 0.99419201971052 116.85384771170862 6.97569182088565 1.52881945728107 115.46291743549027 21.97940069255132 1.07640027021845 110.68643317615648 -68.11973496084526 1.08375254358631 108.69688407180526 -187.78861324524598 1.08096753328183 112.75965928960755 51.11140241920614 1.34553831740461 117.74386533036815 -90.27446543561209 1.45423014979108 123.14823600498667 176.98983576877490 1.08245704487914 110.64064801220920 120.31008980613127 0.99052154340824 118.97918016292985 -1.61419960927003 1.07702660840812 108.59217999923277 0.73251216114322 1.08302995912128 110.67816895374885 smallest SVD of gmat(i,j) is 0.00759024107 Product of SVD of gmat(i,i) is 5.27755549E-14 vector of singular values 2.6584902729 2.1666610990 1.6590563339 0.7945977358 0.3263936767 7.6047096629 5.3262663132 4.3761924822 4.2282942587 3.8652628848 3.7096865977 3.4123541940 3.1897047844 3.0479078513 2.9069145424 2.8261029074 2.7910576028 2.6645381143 2.3755359310 2.0789474191 1.9061152248 1.7311640802 1.5150122332 1.4748111323 1.1454000864 0.9399165109 0.9143878423 0.8659641931 0.6952312822 0.6470450909 0.6568475668 0.5766702657 0.5076305713 0.4755595458 0.4465707420 0.4186262037 0.4092557973 0.3265340155 0.3076598199 0.2928583155 0.2670851380 0.2583339488 0.2360540226 0.2486579458 0.2469510220 0.2024141818 0.1950087873 0.1684766141 0.1532347204 0.1314042251 0.0968028018 0.0912109680 0.0755021394 0.0555273933 0.0342047945 0.0239532787 0.0075902411 0.0110329284 kette( 12) angstroem,degree in Vri2 1 ch2 1.08242459 2 cc3 1.50829993 3 cch3 108.887309 4 oc4 1.22897863 5 occ4 120.418802 6 hc5 1.0813278 7 hcc5 108.686923 8 dih5 -52.6906772 9 hc6 1.08071415 10 hcc6 113.531124 11 dih6 -174.254695 12 nc7 1.35660574 13 ncc7 115.375309 14 dih7 -116.027246 15 cn8 1.46974073 16 cnc8 128.914881 17 dih8 176.991952 18 cc9 1.52987363 19 ccn9 104.744363 20 dih9 148.365911 21 oc10 1.23217275 22 occ10 119.109001 23 dih10 86.2141478 24 hc11 1.08240684 25 hcn11 108.481803 26 dih11 -100.15696 27 hn12 0.99419202 28 hnc12 116.853848 29 dih12 6.97569182 30 cc13 1.52881946 31 ccn13 115.462917 32 dih13 21.9794007 33 hc14 1.07640027 34 hcc14 110.686433 35 dih14 -68.119735 36 hc15 1.08375254 37 hcc15 108.696884 38 dih15 -187.788613 39 hc16 1.08096753 40 hcc16 112.759659 41 dih16 51.1114024 42 nc17 1.34553832 43 ncc17 117.743865 44 dih17 -90.2744654 45 cn18 1.45423015 46 cnc18 123.148236 47 dih18 176.989836 48 hc19 1.08245704 49 hcn19 110.640648 50 dih19 120.31009 51 hn20 0.990521543 52 hnc20 118.97918 53 dih20 -1.61419961 54 hc21 1.07702661 55 hcn21 108.59218 56 dih21 0.732512161 57 hc22 1.08302996 58 hcn22 110.678169 Energy -492.62474 at iter 0kete( 12) iterNT= 2 Diag of Hessian 0.37844380000000 0.32913420000000 0.25616110000000 0.81786890000000 0.65079000000000 0.38115170000000 0.25821240000000 0.20272710000000 0.37973650000000 0.27348800000000 0.19283850000000 0.51630570000000 0.70230750000000 0.13144390000000 0.37101690000000 0.58054270000000 0.05088190000000 0.31110650000000 0.43394760000000 0.42838140000000 0.81122970000000 0.66075540000000 0.14473430000000 0.37044720000000 0.32290920000000 0.26996950000000 0.53065930000000 0.34119100000000 0.05077660000000 0.31576950000000 0.52888770000000 0.38369520000000 0.39392290000000 0.27324180000000 0.20614270000000 0.37254270000000 0.27632700000000 0.21582630000000 0.37926070000000 0.26578790000000 0.20310360000000 0.54702380000000 0.70879630000000 0.15002420000000 0.38876750000000 0.43525530000000 0.05218000000000 0.37317640000000 0.29790430000000 0.21001620000000 0.54694860000000 0.31741000000000 0.04002660000000 0.39326970000000 0.29356390000000 0.21833250000000 0.37177080000000 0.29797240000000 eigenvalues of H -0.00779162851 -0.00350711567 0.0126498307 0.0244646223 0.0279882357 0.0529011351 0.0683572533 0.0763717837 0.0828217192 0.125482209 0.141744761 0.145922593 0.14868162 0.18150005 0.189302501 0.204592819 0.211994128 0.221440084 0.240700539 0.255404202 0.263697673 0.268487114 0.2758895 0.282011865 0.288611951 0.303680177 0.308191755 0.333809238 0.352696043 0.354682363 0.356531416 0.360030489 0.367310975 0.37533352 0.380695062 0.38212822 0.383744256 0.393355462 0.395132021 0.403605861 0.406156937 0.406683727 0.413210206 0.428504361 0.462835158 0.482995685 0.494705847 0.509882132 0.527244229 0.543793076 0.575164954 0.595800115 0.675207348 0.769646803 0.838193152 0.860733995 1.15706993 1.22763104 first 10 eigenvector componentes phi psi of H 1 0.0171280038 0.00423754177 2 -0.242490146 -0.0259434833 3 0.102179904 -0.013069565 4 0.0152398561 0.00125313542 5 -0.0161916237 -0.0204427224 6 0.0138842198 -0.00265746144 7 0.0467189139 -0.00855738289 8 -0.019014955 -0.00745429953 9 0.0327324106 0.014333464 10 0.139549022 -0.00377517853 det of Hessian 1.40823979E-36 grad -0.00000200000000 0.00001900000000 0.00000750000000 -0.00003860000000 0.00014970000000 0.00001860000000 0.00004610000000 -0.00006010000000 0.00006530000000 -0.00009050000000 0.00020790000000 -0.00003180000000 -0.00002340000000 -0.00040770000000 -0.00014330000000 0.00027930000000 0.00040260000000 0.00001500000000 -0.00096950000000 -0.00036500000000 0.00005290000000 -0.00011450000000 0.00062070000000 0.00000730000000 -0.00019020000000 0.00005090000000 0.00002990000000 0.00011150000000 0.00003270000000 -0.00009510000000 0.00020240000000 -0.00095970000000 0.00009170000000 -0.00007850000000 -0.00005780000000 0.00000900000000 -0.00001650000000 0.00021480000000 -0.00010390000000 0.00006830000000 -0.00004410000000 0.00024330000000 -0.00091020000000 0.00161530000000 0.00003610000000 0.00058340000000 -0.00043360000000 -0.00002230000000 -0.00002850000000 0.00021250000000 0.00000490000000 0.00000520000000 0.00025450000000 0.00004370000000 -0.00005740000000 0.00015690000000 0.00024980000000 -0.00002150000000 gradcont 0.00000914403698 -0.00000086337111 -0.00003179848325 -0.00013111689256 0.00011835223409 0.00010120961915 -0.00008048021709 -0.00010543351098 -0.00003110045745 0.00002741778026 -0.00000902158274 -0.00023709656481 0.00008888781455 0.00013367981456 -0.00009448881586 0.00037129772534 0.00028256719832 -0.00034347520823 0.00036343256206 -0.00043298523408 -0.00005556283625 0.00004280347324 0.00001880227718 0.00015797119726 -0.00026300094027 -0.00022571433476 0.00033881681913 -0.00001198827421 -0.00061378552481 0.00009183399623 -0.00017470894398 -0.00076981286178 0.00011378569550 0.00013425796611 0.00036719084323 0.00004602621012 -0.00002378881208 0.00040991974763 -0.00008091908017 -0.00000854395404 0.00042241247779 0.00014505402187 -0.00008401654396 -0.00005184220593 -0.00002533638455 -0.00003523002076 -0.00008297087431 0.00003016487392 -0.00004264198359 0.00001497817932 -0.00003272414196 0.00001389356745 0.00004097135725 0.00009037626426 -0.00001525371056 0.00010503348171 0.00000839280973 0.00004347059172 full gradient norm 0.000930511626 projector by dyadic product print rgeq leave out rgrad 0.00000002760344 -0.00000016085246 -0.00000000213271 0.00000005963883 0.00000029942021 0.00000001363518 -0.00000002797815 -0.00000001535153 -0.00000009021079 -0.00000017026696 0.00000000306110 -0.00000003421285 0.00000032296019 0.00000008484423 -0.00000001602391 -0.00000013754677 0.00000028968505 0.00000002952797 -0.00000060969844 0.00000037413904 0.00000014851729 0.00000009338748 -0.00000008458511 0.00000000062763 0.00000005678901 -0.00000002663962 -0.00000004094406 0.00000004939784 -0.00000007958887 -0.00000003919228 -0.00000019137658 -0.00000017046764 -0.00000001526206 0.00000000204634 -0.00000021606244 0.00000014613167 -0.00000007641217 0.00000004300281 0.00000001467606 0.00000007114440 0.00000027072184 -0.00000014758580 -0.00000075227249 0.00000000972327 -0.00000009272132 0.00000029504540 -0.00000009838553 -0.00000003015560 -0.00000007975852 0.00000000715998 -0.00000000004164 -0.00000013935571 -0.00000006561130 0.00000007273275 0.00000008255739 -0.00000000271250 0.00000003305016 PES reduced grad norm 1.37767269E-06 tang from rgeq is -0.00015272390837 -0.00042193910418 0.00237689157415 0.00048052297130 0.00210337466842 0.00020549911450 -0.00098712972682 -0.00097666259443 0.00014274647231 -0.00204153707848 0.00229127906076 -0.00140852110400 0.00023299034156 -0.00431594322520 -0.00034761389175 -0.01126838343994 0.02946645622523 0.00074406458368 -0.01901453031690 0.12595657861378 0.00161081997190 -0.00770969815083 -0.16874610113294 0.00112075311292 0.00707036138246 0.12704634184009 0.00028707407963 0.00642745823292 0.04301514000708 -0.00222247343587 -0.00948960746313 0.12892507941112 -0.00074733017413 -0.00277284694424 -0.02698831157317 0.00035989036838 0.00721341554511 -0.02945322844671 0.00253599111242 -0.00607600465864 -0.03369665800912 -0.00191372591255 0.00741651331375 -0.15512767407512 0.00073256181404 0.00004646803171 -0.01834103041944 -0.00014624371997 -0.00067867729931 0.00313029288067 -0.00064075185380 0.00161933546677 -0.01381335921310 -0.00009144547553 0.00074827031356 0.00228081697186 0.00078100367505 -0.00175427333071 test: rgeq*tang gives 1.5113417E-19 -8.02563718E-20 -9.09402365E-19 3.3743675E-19 9.20724814E-19 3.31553842E-19 3.19979931E-19 -9.33006791E-19 1.04396811E-18 -2.30567662E-18 2.62082582E-18 -1.37441684E-18 -2.66868318E-18 -4.77768934E-18 1.46113183E-19 1.19181771E-17 6.36778194E-18 -4.15956705E-18 -2.10402984E-18 -1.22110917E-17 2.44284302E-18 -6.66614929E-18 -2.55098795E-17 2.07898943E-18 -6.21965705E-18 3.73374241E-17 -2.78750867E-17 5.48353248E-18 2.00598578E-18 1.96829281E-19 6.7492644E-18 1.9923062E-17 1.4685169E-18 6.66403171E-19 -3.09836711E-18 -4.49920079E-19 2.83186937E-18 1.16699964E-18 -4.12409754E-18 -1.34040317E-18 3.68485802E-18 2.65798939E-18 -2.63833822E-17 4.14453221E-17 7.04731412E-19 5.36341262E-18 -2.13791116E-18 -4.98055373E-19 -7.99599102E-19 2.76471554E-18 1.23857393E-18 5.45489218E-19 2.54067533E-18 6.99649214E-19 -8.40256684E-19 1.30104261E-18 4.41642979E-18 tang * gmat * told -0.99748672 tcov is 0.00084677418727 0.00256435255744 0.00548272459592 0.00136149726194 0.00552394272637 -0.03739940457154 -0.08419119593135 -0.02345723318155 -0.05367353671135 0.10619798975105 -0.30751975562278 -0.06042398288461 -0.30804224192263 0.42912245614678 0.02809683151853 0.19700358813734 -0.41281055591970 0.17737048641932 1.63437255100264 0.90094351521022 -0.03422588601226 -0.01696117455796 -0.94152562368230 -0.07128824339017 0.05609784041905 0.05101237686074 -0.01393348124663 -0.02939611620224 -0.33878664515606 0.09414449051335 -1.48511831161622 1.12412364148228 -0.04052636504125 0.10536430195311 0.12329999649243 -0.06206454980275 0.17151382972350 -0.34940248841105 0.12702053290972 -0.16027118937127 -0.16239890578093 -0.09529180675768 1.88214203851550 -3.79659975009588 0.06807586330761 -1.00033946039455 0.03000558590068 0.10588923997755 0.08774431138821 -0.62077187702449 0.01517015139898 0.11794481957996 -0.74908146633312 -0.00846629463685 0.04400715558821 -0.39840242918010 -0.17606983447475 0.01605399205476 detK is 5.57146232E-35 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 12 |rgnorm| 1.37767269E-06 pred-step length 0.2 pred-step by tangent would be 0.00003054478167 0.00008438782084 -0.00047537831483 -0.00009610459426 -0.00042067493368 -0.00004109982290 0.00019742594536 0.00019533251889 -0.00002854929446 0.00040830741570 -0.00045825581215 0.00028170422080 -0.00004659806831 0.00086318864504 0.00006952277835 0.00225367668799 -0.00589329124505 -0.00014881291674 0.00380290606338 -0.02519131572276 -0.00032216399438 0.00154193963017 0.03374922022659 -0.00022415062258 -0.00141407227649 -0.02540926836802 -0.00005741481593 -0.00128549164658 -0.00860302800142 0.00044449468717 0.00189792149263 -0.02578501588222 0.00014946603483 0.00055456938885 0.00539766231463 -0.00007197807368 -0.00144268310902 0.00589064568934 -0.00050719822248 0.00121520093173 0.00673933160182 0.00038274518251 -0.00148330266275 0.03102553481502 -0.00014651236281 -0.00000929360634 0.00366820608389 0.00002924874399 0.00013573545986 -0.00062605857613 0.00012815037076 -0.00032386709335 0.00276267184262 0.00001828909511 -0.00014965406271 -0.00045616339437 -0.00015620073501 0.00035085466614 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.116991985 Ag is ... -0.00000352667083 -0.00000976249326 0.00005491759980 0.00001110518243 0.00004859677508 0.00000474796823 -0.00002280443495 -0.00002257334241 0.00000329085047 -0.00004718218410 0.00005292783441 -0.00003254029913 0.00000539085128 -0.00009970949863 -0.00000802055298 -0.00026028535783 0.00068085726044 0.00001719818355 -0.00043927834073 0.00290931966391 0.00003721052282 -0.00017806075066 -0.00389803934086 0.00002589022981 0.00016331065998 0.00293446546540 0.00000662878434 0.00014849226122 0.00099362179852 -0.00005135157459 -0.00021918341968 0.00297784348029 -0.00001726548073 -0.00006405134490 -0.00062335439499 0.00000832983257 0.00016659072299 -0.00068024369318 0.00005857706123 -0.00014031147927 -0.00077824467688 -0.00004421346946 0.00017126343552 -0.00358339811030 0.00001691028634 0.00000110829336 -0.00042378620833 -0.00000338020527 -0.00001568269255 0.00007231621557 -0.00001480159028 0.00003737852801 -0.00031918557826 -0.00000210535158 0.00001729793068 0.00005269293902 0.00001804483476 -0.00004052482867 tang*gmat*Ag -0.0230988371 pred-step length set to 0.2 pred-step by Branin used 0.00003053548366 0.00008452800611 -0.00047550099006 -0.00009615360576 -0.00042077248001 -0.00004111001946 0.00019745093442 0.00019545003250 -0.00002849364620 0.00040852432253 -0.00045827271687 0.00028174837408 -0.00004667638661 0.00086332916031 0.00006944551284 0.00225366632566 -0.00589516480388 -0.00014890951785 0.00380346713450 -0.02519018285111 -0.00032218524672 0.00154172912769 0.03375095730287 -0.00022416911799 -0.00141401628617 -0.02540790637777 -0.00005739496129 -0.00128571200287 -0.00860321919935 0.00044462475872 0.00189778747525 -0.02578349251231 0.00014949220670 0.00055458501517 0.00539727943468 -0.00007212339300 -0.00144241652968 0.00588985226583 -0.00050718623378 0.00121487915635 0.00673838834442 0.00038281987158 -0.00148287495185 0.03102665366969 -0.00014641677582 -0.00000959609654 0.00366932936594 0.00002926731970 0.00013578772312 -0.00062614593915 0.00012815874796 -0.00032363991036 0.00276365061550 0.00001822906984 -0.00014977317278 -0.00045623888823 -0.00015624020035 0.00035088198002 along NT |Ag| = 0.0230988372 at node 12 ketten-point nach predictor phi & psi is { 146.92262, -88.4967691 }, smallest SVD of gmat(i,j) is 0.00765877036 Product of SVD of gmat(i,i) is 5.77644089E-14 vector of singular values 2.6580055613 2.1666579536 1.6595445210 0.7943712848 0.3263398425 7.6286237945 5.3276107587 4.3681984857 4.2284600265 3.8723562508 3.7073640555 3.4143107520 3.1915461440 3.0483586715 2.9082435989 2.7930841312 2.8310813909 2.6613042407 2.3780894819 2.0802263812 1.9091513776 1.7318635784 1.5117162303 1.4778729199 1.1449577828 0.9443999872 0.9155423195 0.8652050815 0.6943636224 0.6499144474 0.6569175317 0.5801252268 0.5079983501 0.4767884457 0.4459758908 0.4190426553 0.4086821524 0.3411253857 0.3087298705 0.2946485420 0.2672399467 0.2586168100 0.2363358611 0.2486407405 0.2468423949 0.2027365830 0.1951209562 0.1687158268 0.1525003652 0.1329009574 0.0963844241 0.0913786268 0.0758717286 0.0556299550 0.0341923993 0.0236589142 0.0076587704 0.0110266190 13 1.08244074745585 1.50834466263959 108.86006432249197 1.22892774990472 120.39469357316852 1.08130604189348 108.69823648126054 -52.67947873140147 1.08069907290031 113.55453091128439 -174.28095213452613 1.35675483298943 115.37263453619033 -115.97778064393053 1.46977747493196 129.04400695291582 176.65418371864826 1.52979482919837 104.96228520273974 146.92262027768075 1.23200225871350 119.19733573552428 88.14793519051187 1.08228821517078 108.40078563165946 -101.61272580224232 0.99416164761309 116.78018183970450 6.48276366671862 1.52905474250799 115.57165264907692 20.50211537904522 1.07647937806633 110.71820855715312 -67.81049362599012 1.08371437754055 108.61423969171469 -187.45114956584428 1.08069914195686 112.82926673842405 51.49748363505205 1.34574089690246 117.65890285342327 -88.49676911415402 1.45415266939070 123.14768618915082 177.20007285671542 1.08247253247362 110.64842807571391 120.27421428618075 0.99058936207894 118.96063696184083 -1.45585409172647 1.07703625481388 108.58359862848192 0.70637159819552 1.08294728038990 110.69827301046703 smallest SVD of gmat(i,j) is 0.00765877036 Product of SVD of gmat(i,i) is 5.77644089E-14 vector of singular values 2.6580055613 2.1666579536 1.6595445210 0.7943712848 0.3263398425 7.6286237945 5.3276107587 4.3681984857 4.2284600265 3.8723562508 3.7073640555 3.4143107520 3.1915461440 3.0483586715 2.9082435989 2.7930841312 2.8310813909 2.6613042407 2.3780894819 2.0802263812 1.9091513776 1.7318635784 1.5117162303 1.4778729199 1.1449577828 0.9443999872 0.9155423195 0.8652050815 0.6943636224 0.6499144474 0.6569175317 0.5801252268 0.5079983501 0.4767884457 0.4459758908 0.4190426553 0.4086821524 0.3411253857 0.3087298705 0.2946485420 0.2672399467 0.2586168100 0.2363358611 0.2486407405 0.2468423949 0.2027365830 0.1951209562 0.1687158268 0.1525003652 0.1329009574 0.0963844241 0.0913786268 0.0758717286 0.0556299550 0.0341923993 0.0236589142 0.0076587704 0.0110266190 kette( 13) angstroem,degree in Vri2 1 ch2 1.08244075 2 cc3 1.50834466 3 cch3 108.860064 4 oc4 1.22892775 5 occ4 120.394694 6 hc5 1.08130604 7 hcc5 108.698236 8 dih5 -52.6794787 9 hc6 1.08069907 10 hcc6 113.554531 11 dih6 -174.280952 12 nc7 1.35675483 13 ncc7 115.372635 14 dih7 -115.977781 15 cn8 1.46977747 16 cnc8 129.044007 17 dih8 176.654184 18 cc9 1.52979483 19 ccn9 104.962285 20 dih9 146.92262 21 oc10 1.23200226 22 occ10 119.197336 23 dih10 88.1479352 24 hc11 1.08228822 25 hcn11 108.400786 26 dih11 -101.612726 27 hn12 0.994161648 28 hnc12 116.780182 29 dih12 6.48276367 30 cc13 1.52905474 31 ccn13 115.571653 32 dih13 20.5021154 33 hc14 1.07647938 34 hcc14 110.718209 35 dih14 -67.8104936 36 hc15 1.08371438 37 hcc15 108.61424 38 dih15 -187.45115 39 hc16 1.08069914 40 hcc16 112.829267 41 dih16 51.4974836 42 nc17 1.3457409 43 ncc17 117.658903 44 dih17 -88.4967691 45 cn18 1.45415267 46 cnc18 123.147686 47 dih18 177.200073 48 hc19 1.08247253 49 hcn19 110.648428 50 dih19 120.274214 51 hn20 0.990589362 52 hnc20 118.960637 53 dih20 -1.45585409 54 hc21 1.07703625 55 hcn21 108.583599 56 dih21 0.706371598 57 hc22 1.08294728 58 hcn22 110.698273 Energy -492.624654 at iter 0kete( 13) iterNT= 1 Diag of Hessian 0.37841260000000 0.32906930000000 0.25619120000000 0.81794180000000 0.65106850000000 0.38120440000000 0.25824840000000 0.20271030000000 0.37975600000000 0.27345560000000 0.19268470000000 0.51593300000000 0.70289800000000 0.13110040000000 0.37065460000000 0.58110360000000 0.05011320000000 0.31087050000000 0.42935830000000 0.42552910000000 0.81223070000000 0.66084100000000 0.14324250000000 0.37074270000000 0.32394530000000 0.27045170000000 0.53066640000000 0.34105560000000 0.05080210000000 0.31545110000000 0.52908020000000 0.37957160000000 0.39361460000000 0.27295280000000 0.20585650000000 0.37261020000000 0.27666470000000 0.21589190000000 0.38001080000000 0.26654510000000 0.20218590000000 0.54660420000000 0.70581190000000 0.15086680000000 0.38891750000000 0.43510940000000 0.05189520000000 0.37313110000000 0.29792520000000 0.20998580000000 0.54663520000000 0.31724660000000 0.03990280000000 0.39323190000000 0.29362240000000 0.21838990000000 0.37193080000000 0.29783970000000 eigenvalues of H -0.00805226508 -0.00380823075 0.0126690759 0.0243616503 0.027996496 0.0526005936 0.068113206 0.0763695447 0.0827975842 0.1254066 0.141865633 0.14571951 0.148687564 0.181462303 0.189290124 0.20447121 0.211952029 0.221439635 0.240642297 0.254718799 0.26359425 0.268363708 0.275879682 0.282020772 0.287075911 0.303822526 0.308621138 0.33323155 0.352914174 0.354725999 0.356502418 0.359838187 0.36724931 0.375271203 0.380679401 0.382170325 0.383739686 0.393374035 0.395077915 0.403250858 0.406624853 0.406708844 0.413210453 0.428512454 0.462598995 0.482407843 0.494788411 0.510148444 0.527178482 0.543597588 0.574897385 0.595893219 0.675158857 0.76671064 0.838171169 0.857736102 1.15449831 1.22681484 first 10 eigenvector componentes phi psi of H 1 -0.0152701621 -0.00402249383 2 0.22244538 0.0253991324 3 -0.0923589029 0.0124176432 4 -0.0131858382 -0.000613404591 5 0.0129783638 0.0213970686 6 -0.0124234294 0.00248878199 7 -0.0357248395 0.00811899781 8 0.0201028851 0.00714293787 9 -0.0298413916 -0.0136846447 10 -0.132843835 0.00372904574 det of Hessian 1.52566909E-36 grad 0.00000210000000 0.00001250000000 0.00000260000000 -0.00003170000000 0.00008270000000 0.00001410000000 0.00003330000000 -0.00004480000000 0.00004680000000 -0.00006690000000 0.00015810000000 -0.00000620000000 -0.00003520000000 -0.00029700000000 -0.00009160000000 0.00024720000000 0.00030910000000 0.00001290000000 -0.00077800000000 -0.00021820000000 0.00004190000000 -0.00009460000000 0.00043990000000 0.00000250000000 -0.00013680000000 0.00002850000000 0.00002450000000 0.00008350000000 0.00002060000000 -0.00006060000000 0.00017670000000 -0.00074030000000 0.00005980000000 -0.00004540000000 -0.00003630000000 0.00000570000000 -0.00001830000000 0.00014310000000 -0.00007720000000 0.00007720000000 -0.00005210000000 0.00020020000000 -0.00068570000000 0.00120850000000 0.00002760000000 0.00044540000000 -0.00032170000000 -0.00001370000000 -0.00002340000000 0.00016020000000 0.00000080000000 0.00001130000000 0.00018560000000 0.00003450000000 -0.00004380000000 0.00011470000000 0.00017990000000 -0.00000270000000 gradcont 0.00001133207718 0.00000844069027 -0.00002221951417 -0.00009440574612 0.00006849311657 0.00007760264011 -0.00006465472571 -0.00006930725996 -0.00003003960998 0.00002988741164 -0.00000220339875 -0.00013988985452 0.00005509922917 0.00009270756554 -0.00005896490071 0.00026224652674 0.00021087528455 -0.00024615639116 0.00025865929506 -0.00030773781015 -0.00005940994468 0.00004734208221 0.00000337207753 0.00010895155372 -0.00019702720045 -0.00017830265845 0.00024317389886 -0.00001345252574 -0.00044925062125 0.00004900866570 -0.00012334262996 -0.00056656278060 0.00006992902851 0.00010535062887 0.00027497533238 0.00002567382769 -0.00001568185102 0.00028536416856 -0.00004486203121 -0.00000401060946 0.00030043016224 0.00014295033483 -0.00007919508225 -0.00003934720119 -0.00002422795612 -0.00003294602275 -0.00006182928003 0.00003187191457 -0.00003549044414 0.00000193889348 -0.00003728521197 0.00001422482072 0.00002822556751 0.00007954002913 -0.00001054943812 0.00008326018996 -0.00000043941297 0.00004202881647 full gradient norm 0.000678385299 projector by dyadic product print rgeq leave out rgrad 0.00000354586396 -0.00000116341442 -0.00000274969665 -0.00000413219383 -0.00002383607611 0.00000084624703 0.00000040659491 -0.00000195423132 0.00000017088729 -0.00000248676059 0.00000985074864 0.00001645186871 -0.00001828339167 -0.00000621265993 0.00001057438650 0.00004793584859 0.00002221649262 0.00000222470443 -0.00008709390675 0.00004234468558 0.00000428343931 -0.00001288458853 -0.00000277534906 -0.00000270511026 -0.00000112976509 -0.00000781528313 0.00000314940886 0.00000402567767 -0.00000277480069 0.00000718692199 0.00003223409267 -0.00005606897870 -0.00000560124645 0.00001057903298 0.00000476253646 -0.00000061360596 -0.00000658850192 -0.00001004109109 -0.00000309947205 0.00002854667775 -0.00002045967701 0.00002659993388 -0.00003718181851 0.00005665247633 0.00000179132832 0.00002959362286 -0.00001257428537 0.00000218040583 -0.00000313380683 0.00000867345700 -0.00000269417124 0.00000749255824 0.00000407177983 0.00000338982713 -0.00000280975674 0.00000281422723 0.00000179365787 PES reduced grad norm 0.000162066198 tang from rgeq is -0.00016025402894 -0.00037859379196 0.00246076209716 0.00044577374958 0.00204062227044 0.00021453281547 -0.00110648619897 -0.00094283232702 0.00014664756528 -0.00201952304401 0.00249380269977 -0.00138261107531 0.00009443569761 -0.00442336424862 -0.00003732776833 -0.01047447776960 0.03213529540509 0.00076288895824 -0.02091094784388 0.12405045971862 0.00159232864512 -0.00787539545755 -0.17211892238594 0.00101725732258 0.00721619077576 0.12415056873021 0.00034658520097 0.00634297858923 0.04351073978417 -0.00234396004960 -0.00899030704012 0.12674160907870 -0.00077395747139 -0.00268831035177 -0.03276740519785 0.00031211974359 0.00713437954142 -0.03547527264350 0.00251378605987 -0.00533290067942 -0.04019820013462 -0.00184777913150 0.00737908922583 -0.15571096221490 0.00072575019318 0.00018732915467 -0.02164099746397 -0.00013274857887 -0.00068178796283 0.00327242474954 -0.00069745127116 0.00160206978316 -0.01706212904850 -0.00007546379053 0.00078719345426 0.00241299310858 0.00081377113939 -0.00175379595185 test: rgeq*tang gives 1.19965591E-19 -3.08372932E-20 -4.224643E-19 -7.26436631E-19 1.16848195E-18 -1.9921487E-19 -2.32543631E-19 3.30660487E-19 -7.99387344E-20 5.82864547E-20 -5.76405921E-19 -1.09161371E-18 -6.09757843E-19 2.76916246E-18 2.99426147E-18 -6.61871545E-18 -7.59576795E-19 3.11157553E-18 -2.37169225E-18 1.24859539E-17 4.62479989E-19 -5.70561393E-18 -1.04699625E-17 2.32579365E-18 -9.49137475E-18 1.15467531E-17 7.21672071E-19 -6.43337405E-18 3.94547947E-18 -6.91602401E-19 4.0852399E-18 2.85949853E-17 1.3695464E-19 1.78676306E-18 8.04945998E-20 1.96471939E-18 -1.54467046E-18 1.31544217E-18 -7.75670421E-19 -1.14878843E-18 1.86537831E-18 1.61613886E-18 4.94328428E-18 -1.58022467E-17 1.49077799E-19 -3.04254235E-18 -2.53432258E-18 1.93123512E-19 4.7433845E-19 -1.00288701E-18 -5.24101636E-19 -1.0926725E-19 3.1776441E-18 -3.38813179E-19 1.49077799E-19 4.87890978E-19 1.04862679E-18 tang * gmat * told -0.997723489 tcov is 0.00087417917885 0.00260595811084 0.00561242408243 0.00133856022696 0.00547687476425 -0.03574509557332 -0.08159798008492 -0.05235830143370 -0.04131804948347 0.08695466927590 -0.28207573825055 -0.09750976776099 -0.44726661877221 0.43390297291265 0.00941901998450 0.39209194520588 -0.31719122257237 0.15878278275492 1.37102284827965 0.89991582691606 -0.03446301781814 -0.02949949878435 -0.94405755205554 -0.06682979209830 0.06072109690838 0.06130363265451 -0.01469234725171 -0.01964350840205 -0.32819124187137 0.10492041889792 -1.47590867198058 1.07015905664342 -0.03715134194422 0.10989000977352 0.10422232324324 -0.06120356094351 0.17743937386418 -0.36214954700395 0.12509407276718 -0.15438295647866 -0.18412732929133 -0.10711081544161 1.87848619244006 -3.74574944389753 0.06512328404592 -1.02340419180111 -0.12888724665380 0.09761493373887 0.10245892142961 -0.62637749905055 0.01392729515253 0.11375582340768 -0.76362725732755 -0.00495691805484 0.03356935536031 -0.42125889815181 -0.15147267060076 -0.00393797328977 detK is 5.52030729E-35 dstep by linsolve Predictor step ---------------- pstl= 0.2 Nr j in vri2 is = 13 |rgnorm| 0.000162066198 j1 in iteration= ( 2 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00254389905 tmin with gmat-norm 0.0109211962 |grad|= 0.00252286451 tmin with gmat-norm 0.00823513373 |grad|= 0.00250241284 tmin with gmat-norm 0.00540956875 |grad|= 0.00248317663 tmin with gmat-norm 0.00244313443 j1 in iteration= ( 3 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00251784711 tmin with gmat-norm 0.00960606003 |grad|= 0.00250446498 tmin with gmat-norm 0.00721029866 |grad|= 0.00249099097 tmin with gmat-norm 0.00469736408 |grad|= 0.00247802781 tmin with gmat-norm 0.00207874729 j1 in iteration= ( 4 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00249798344 tmin with gmat-norm 0.00838485263 |grad|= 0.00248998879 tmin with gmat-norm 0.00626105372 |grad|= 0.00248182775 tmin with gmat-norm 0.00404006965 |grad|= 0.00247376631 tmin with gmat-norm 0.0017432251 j1 in iteration= ( 5 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00248060273 tmin with gmat-norm 0.0071114411 |grad|= 0.00247738318 tmin with gmat-norm 0.00526996481 |grad|= 0.00247375886 tmin with gmat-norm 0.00336021242 |grad|= 0.00246986338 tmin with gmat-norm 0.00140066406 j1 in iteration= ( 6 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.0024688573 tmin with gmat-norm 0.00594367546 |grad|= 0.00246859312 tmin with gmat-norm 0.00436315372 |grad|= 0.00246788942 tmin with gmat-norm 0.00274088987 |grad|= 0.00246692604 tmin with gmat-norm 0.00109347002 j1 in iteration= ( 7 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00245942121 tmin with gmat-norm 0.00471321075 |grad|= 0.00246153156 tmin with gmat-norm 0.00341617495 |grad|= 0.0024632619 tmin with gmat-norm 0.00209843761 |grad|= 0.00246464909 tmin with gmat-norm 0.000787290917 j1 in iteration= ( 8 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00245496124 tmin with gmat-norm 0.00359077494 |grad|= 0.00245797617 tmin with gmat-norm 0.0025633218 |grad|= 0.00246073325 tmin with gmat-norm 0.00152315612 |grad|= 0.00246341575 tmin with gmat-norm 0.000534132295 j1 in iteration= ( 9 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00245261185 tmin with gmat-norm 0.00240644435 |grad|= 0.00245616697 tmin with gmat-norm 0.00166596766 |grad|= 0.00245950867 tmin with gmat-norm 0.000932363636 |grad|= 0.00246269469 tmin with gmat-norm 0.000361004601 new Ag - minimum = 0.000361004601 vri 1.0823505644 1.5076422737 109.0905884569 1.2297861218 120.6262660492 1.0815031958 108.6222048441 -52.7916234220 1.0807976750 113.3192167048 -174.0775512831 1.3550396323 115.4966425298 -116.3868168658 1.4679482506 127.4138739490 179.1064752656 1.5309072973 103.6535469592 162.2716057974 1.2336962589 118.5243873308 68.9968582536 1.0840260958 109.0374623572 -85.7949124095 0.9942327124 117.5937964242 10.9929278578 1.5271218019 114.3374507773 36.0657206018 1.0760647680 110.2327234081 -67.2730007380 1.0842427654 109.4940130938 -186.9250158860 1.0831666201 111.9921681234 51.6325528640 1.3438484549 118.4176138051 -107.4259984656 1.4548972585 123.1346132750 176.7159133318 1.0823519902 110.5580661711 120.5838210010 0.9900356384 119.1558848812 -1.2523021831 1.0769491062 108.6547925311 0.9263404785 1.0835642737 110.5407303525 vriold 1.0823501609 1.5076378232 109.0915636588 1.2297922488 120.6274823580 1.0815039485 108.6220632890 -52.7922820579 1.0807981514 113.3179987239 -174.0769842537 1.3550288582 115.4975934623 -116.3882356845 1.4679304643 127.4045108267 179.1148003232 1.5309138848 103.6516719042 162.3531926449 1.2337041886 118.5224173347 68.8999537223 1.0840374122 109.0396948161 -85.7092656621 0.9942320499 117.5980841669 11.0127328173 1.5271146910 114.3304433323 36.1476222262 1.0760653477 110.2291597969 -67.2508186697 1.0842457446 109.4987702168 -186.9012231961 1.0831770212 111.9876549494 51.6545223272 1.3438389156 118.4208260634 -107.5280609021 1.4549007106 123.1343514481 176.7208971655 1.0823511997 110.5576207208 120.5851251485 0.9900328272 119.1569238347 -1.2429128799 1.0769483348 108.6551505199 0.9271935484 1.0835669069 110.5399424322 vridir -0.0000059000 0.0000566000 0.0000221000 -0.0001134000 0.0004444000 0.0000549000 0.0001362000 -0.0001772000 0.0001928000 -0.0002665000 0.0006135000 -0.0000945000 -0.0000651000 -0.0012044000 -0.0004246000 0.0008170000 0.0011854000 0.0000441000 -0.0028527000 -0.0010823000 0.0001560000 -0.0003353000 0.0018336000 0.0000215000 -0.0005623000 0.0001504000 0.0000882000 0.0003288000 0.0000965000 -0.0002802000 0.0005960000 -0.0028290000 0.0002720000 -0.0002328000 -0.0001709000 0.0000260000 -0.0000469000 0.0006361000 -0.0003074000 0.0002011000 -0.0001285000 0.0007192000 -0.0026882000 0.0047643000 0.0001069000 0.0017213000 -0.0012784000 -0.0000656000 -0.0000837000 0.0006270000 0.0000151000 0.0000153000 0.0007519000 0.0001288000 -0.0001698000 0.0004628000 0.0007367000 -0.0000629000 j1 in iteration= ( 10 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00245461379 tmin with gmat-norm 0.00131793345 |grad|= 0.00245743977 tmin with gmat-norm 0.00085591394 |grad|= 0.00246037746 tmin with gmat-norm 0.000446268781 |grad|= 0.00246299028 tmin with gmat-norm 0.000388363134 j1 in iteration= ( 11 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00245621131 tmin with gmat-norm 0.000891526907 |grad|= 0.00245856275 tmin with gmat-norm 0.000687498201 |grad|= 0.00246092337 tmin with gmat-norm 0.000574789406 |grad|= 0.00246335956 tmin with gmat-norm 0.000611196814 j1 in iteration= ( 12 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00246193652 tmin with gmat-norm 0.000842123694 |grad|= 0.00246285569 tmin with gmat-norm 0.000823630789 |grad|= 0.00246388968 tmin with gmat-norm 0.000810586848 |grad|= 0.00246473287 tmin with gmat-norm 0.000794257007 j1 in iteration= ( 13 1) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00246690821 tmin with gmat-norm 0.00146163561 |grad|= 0.00246648948 tmin with gmat-norm 0.00127890522 |grad|= 0.00246629531 tmin with gmat-norm 0.00110302995 |grad|= 0.00246601463 tmin with gmat-norm 0.000935288366 smallest SVD of gmat(i,j) is 0.00765877036 Product of SVD of gmat(i,i) is 5.77644089E-14 vector of singular values 2.6580055613 2.1666579536 1.6595445210 0.7943712848 0.3263398425 7.6286237945 5.3276107587 4.3681984857 4.2284600265 3.8723562508 3.7073640555 3.4143107520 3.1915461440 3.0483586715 2.9082435989 2.7930841312 2.8310813909 2.6613042407 2.3780894819 2.0802263812 1.9091513776 1.7318635784 1.5117162303 1.4778729199 1.1449577828 0.9443999872 0.9155423195 0.8652050815 0.6943636224 0.6499144474 0.6569175317 0.5801252268 0.5079983501 0.4767884457 0.4459758908 0.4190426553 0.4086821524 0.3411253857 0.3087298705 0.2946485420 0.2672399467 0.2586168100 0.2363358611 0.2486407405 0.2468423949 0.2027365830 0.1951209562 0.1687158268 0.1525003652 0.1329009574 0.0963844241 0.0913786268 0.0758717286 0.0556299550 0.0341923993 0.0236589142 0.0076587704 0.0110266190 r_selected = grad_vri -0.00000590000000 0.00005660000000 0.00002210000000 -0.00011340000000 0.00044440000000 0.00005490000000 0.00013620000000 -0.00017720000000 0.00019280000000 -0.00026650000000 0.00061350000000 -0.00009450000000 -0.00006510000000 -0.00120440000000 -0.00042460000000 0.00081700000000 0.00118540000000 0.00004410000000 -0.00285270000000 -0.00108230000000 0.00015600000000 -0.00033530000000 0.00183360000000 0.00002150000000 -0.00056230000000 0.00015040000000 0.00008820000000 0.00032880000000 0.00009650000000 -0.00028020000000 0.00059600000000 -0.00282900000000 0.00027200000000 -0.00023280000000 -0.00017090000000 0.00002600000000 -0.00004690000000 0.00063610000000 -0.00030740000000 0.00020110000000 -0.00012850000000 0.00071920000000 -0.00268820000000 0.00476430000000 0.00010690000000 0.00172130000000 -0.00127840000000 -0.00006560000000 -0.00008370000000 0.00062700000000 0.00001510000000 0.00001530000000 0.00075190000000 0.00012880000000 -0.00016980000000 0.00046280000000 0.00073670000000 -0.00006290000000 Energy -492.624654 at iter 1kete( 1) iterNT= 1 Diag of Hessian 0.37841260000000 0.32906930000000 0.25619120000000 0.81794180000000 0.65106850000000 0.38120440000000 0.25824840000000 0.20271030000000 0.37975600000000 0.27345560000000 0.19268470000000 0.51593300000000 0.70289800000000 0.13110040000000 0.37065460000000 0.58110360000000 0.05011320000000 0.31087050000000 0.42935830000000 0.42552910000000 0.81223070000000 0.66084100000000 0.14324250000000 0.37074270000000 0.32394530000000 0.27045170000000 0.53066640000000 0.34105560000000 0.05080210000000 0.31545110000000 0.52908020000000 0.37957160000000 0.39361460000000 0.27295280000000 0.20585650000000 0.37261020000000 0.27666470000000 0.21589190000000 0.38001080000000 0.26654510000000 0.20218590000000 0.54660420000000 0.70581190000000 0.15086680000000 0.38891750000000 0.43510940000000 0.05189520000000 0.37313110000000 0.29792520000000 0.20998580000000 0.54663520000000 0.31724660000000 0.03990280000000 0.39323190000000 0.29362240000000 0.21838990000000 0.37193080000000 0.29783970000000 eigenvalues of H -0.00805226508 -0.00380823075 0.0126690759 0.0243616503 0.027996496 0.0526005936 0.068113206 0.0763695447 0.0827975842 0.1254066 0.141865633 0.14571951 0.148687564 0.181462303 0.189290124 0.20447121 0.211952029 0.221439635 0.240642297 0.254718799 0.26359425 0.268363708 0.275879682 0.282020772 0.287075911 0.303822526 0.308621138 0.33323155 0.352914174 0.354725999 0.356502418 0.359838187 0.36724931 0.375271203 0.380679401 0.382170325 0.383739686 0.393374035 0.395077915 0.403250858 0.406624853 0.406708844 0.413210453 0.428512454 0.462598995 0.482407843 0.494788411 0.510148444 0.527178482 0.543597588 0.574897385 0.595893219 0.675158857 0.76671064 0.838171169 0.857736102 1.15449831 1.22681484 first 10 eigenvector componentes phi psi of H 1 -0.0152701621 -0.00402249383 2 0.22244538 0.0253991324 3 -0.0923589029 0.0124176432 4 -0.0131858382 -0.000613404591 5 0.0129783638 0.0213970686 6 -0.0124234294 0.00248878199 7 -0.0357248395 0.00811899781 8 0.0201028851 0.00714293787 9 -0.0298413916 -0.0136846447 10 -0.132843835 0.00372904574 det of Hessian 1.52566909E-36 grad 0.00000210000000 0.00001250000000 0.00000260000000 -0.00003170000000 0.00008270000000 0.00001410000000 0.00003330000000 -0.00004480000000 0.00004680000000 -0.00006690000000 0.00015810000000 -0.00000620000000 -0.00003520000000 -0.00029700000000 -0.00009160000000 0.00024720000000 0.00030910000000 0.00001290000000 -0.00077800000000 -0.00021820000000 0.00004190000000 -0.00009460000000 0.00043990000000 0.00000250000000 -0.00013680000000 0.00002850000000 0.00002450000000 0.00008350000000 0.00002060000000 -0.00006060000000 0.00017670000000 -0.00074030000000 0.00005980000000 -0.00004540000000 -0.00003630000000 0.00000570000000 -0.00001830000000 0.00014310000000 -0.00007720000000 0.00007720000000 -0.00005210000000 0.00020020000000 -0.00068570000000 0.00120850000000 0.00002760000000 0.00044540000000 -0.00032170000000 -0.00001370000000 -0.00002340000000 0.00016020000000 0.00000080000000 0.00001130000000 0.00018560000000 0.00003450000000 -0.00004380000000 0.00011470000000 0.00017990000000 -0.00000270000000 gradcont 0.00001133207718 0.00000844069027 -0.00002221951417 -0.00009440574612 0.00006849311657 0.00007760264011 -0.00006465472571 -0.00006930725996 -0.00003003960998 0.00002988741164 -0.00000220339875 -0.00013988985452 0.00005509922917 0.00009270756554 -0.00005896490071 0.00026224652674 0.00021087528455 -0.00024615639116 0.00025865929506 -0.00030773781015 -0.00005940994468 0.00004734208221 0.00000337207753 0.00010895155372 -0.00019702720045 -0.00017830265845 0.00024317389886 -0.00001345252574 -0.00044925062125 0.00004900866570 -0.00012334262996 -0.00056656278060 0.00006992902851 0.00010535062887 0.00027497533238 0.00002567382769 -0.00001568185102 0.00028536416856 -0.00004486203121 -0.00000401060946 0.00030043016224 0.00014295033483 -0.00007919508225 -0.00003934720119 -0.00002422795612 -0.00003294602275 -0.00006182928003 0.00003187191457 -0.00003549044414 0.00000193889348 -0.00003728521197 0.00001422482072 0.00002822556751 0.00007954002913 -0.00001054943812 0.00008326018996 -0.00000043941297 0.00004202881647 full gradient norm 0.000678385299 projector by dyadic product rsel -0.00000590000000 0.00005660000000 0.00002210000000 -0.00011340000000 0.00044440000000 0.00005490000000 0.00013620000000 -0.00017720000000 0.00019280000000 -0.00026650000000 0.00061350000000 -0.00009450000000 -0.00006510000000 -0.00120440000000 -0.00042460000000 0.00081700000000 0.00118540000000 0.00004410000000 -0.00285270000000 -0.00108230000000 0.00015600000000 -0.00033530000000 0.00183360000000 0.00002150000000 -0.00056230000000 0.00015040000000 0.00008820000000 0.00032880000000 0.00009650000000 -0.00028020000000 0.00059600000000 -0.00282900000000 0.00027200000000 -0.00023280000000 -0.00017090000000 0.00002600000000 -0.00004690000000 0.00063610000000 -0.00030740000000 0.00020110000000 -0.00012850000000 0.00071920000000 -0.00268820000000 0.00476430000000 0.00010690000000 0.00172130000000 -0.00127840000000 -0.00006560000000 -0.00008370000000 0.00062700000000 0.00001510000000 0.00001530000000 0.00075190000000 0.00012880000000 -0.00016980000000 0.00046280000000 0.00073670000000 -0.00006290000000 Proj * rsel -8.99972506E-22 -5.59174094E-21 -5.31711698E-21 -4.48662764E-21 8.25857124E-20 -3.60650747E-21 -3.16313866E-20 -2.52257E-20 -3.21607822E-20 1.04185053E-19 3.36695597E-20 -1.50480697E-20 -1.05085025E-20 -3.19331421E-19 1.08526096E-20 2.02440874E-19 -1.82112084E-19 1.43598554E-20 2.88414719E-19 2.26581313E-20 1.20437497E-20 -5.91334876E-20 -1.36372305E-19 -5.10866746E-21 -1.22290382E-19 1.13290657E-20 1.51671837E-20 1.73112359E-20 -1.13820052E-21 -1.60406864E-20 6.50097787E-20 -1.79994501E-19 -1.25996151E-20 -3.5310686E-20 -3.97046694E-22 -8.43724225E-22 4.18222518E-21 -3.67400541E-20 -2.99637905E-20 -7.22624983E-21 -4.36751363E-21 2.32404665E-19 -5.50571416E-21 6.75085259E-19 -3.87782271E-21 1.19431646E-19 -4.64597572E-19 -2.06728979E-20 2.51462906E-22 1.43042689E-19 1.65436123E-21 -4.20207751E-21 -1.94817578E-20 -6.64391468E-21 8.17651492E-20 1.31131288E-19 -1.23878569E-19 0. Proj * grad 3.52413048E-06 -1.16199752E-06 -2.73445486E-06 -4.32772935E-06 -2.45684045E-05 8.48345164E-07 4.2430986E-07 -2.02780989E-06 2.62312342E-07 -2.5727502E-06 1.00145675E-05 1.66102255E-05 -1.94862891E-05 -6.28427897E-06 1.08891192E-05 4.99941348E-05 2.29704619E-05 2.25522808E-06 -8.94208424E-05 4.30434614E-05 4.24502451E-06 -1.36659405E-05 -2.69078884E-06 -2.68962803E-06 -1.0731236E-06 -7.80325842E-06 3.21045616E-06 4.13489781E-06 -2.69298163E-06 7.03412905E-06 3.28386834E-05 -5.74415022E-05 -5.85482906E-06 1.07928096E-05 4.95150841E-06 -5.75829248E-07 -6.97936955E-06 -1.04405763E-05 -3.00038804E-06 2.86588745E-05 -2.10829208E-05 2.66009079E-05 -3.68275313E-05 5.85025658E-05 1.79668667E-06 2.99159659E-05 -1.31223034E-05 2.13439995E-06 -3.19665738E-06 8.85596389E-06 -2.84480853E-06 7.60691587E-06 4.1078457E-06 3.41050742E-06 -2.81400745E-06 2.99023938E-06 2.07679203E-06 0. print rgeq leave out rgrad 0.00000352413048 -0.00000116199752 -0.00000273445486 -0.00000432772935 -0.00002456840454 0.00000084834516 0.00000042430986 -0.00000202780989 0.00000026231234 -0.00000257275020 0.00001001456754 0.00001661022554 -0.00001948628907 -0.00000628427897 0.00001088911919 0.00004999413477 0.00002297046188 0.00000225522808 -0.00008942084242 0.00004304346137 0.00000424502451 -0.00001366594050 -0.00000269078884 -0.00000268962803 -0.00000107312360 -0.00000780325842 0.00000321045616 0.00000413489781 -0.00000269298163 0.00000703412905 0.00003283868338 -0.00005744150216 -0.00000585482906 0.00001079280958 0.00000495150841 -0.00000057582925 -0.00000697936955 -0.00001044057634 -0.00000300038804 0.00002865887454 -0.00002108292083 0.00002660090787 -0.00003682753132 0.00005850256584 0.00000179668667 0.00002991596595 -0.00001312230342 0.00000213439995 -0.00000319665738 0.00000885596389 -0.00000284480853 0.00000760691587 0.00000410784570 0.00000341050742 -0.00000281400745 0.00000299023938 0.00000207679203 PES reduced grad norm 0.000166034226 tang from rgeq is -0.00016012061448 -0.00037909963752 0.00245961935678 0.00044614068883 0.00204035837852 0.00021452132741 -0.00110576000681 -0.00094228813640 0.00014647769710 -0.00201909708638 0.00249295552398 -0.00138235596639 0.00009694792597 -0.00442154086371 -0.00003915602322 -0.01048162005663 0.03211077928634 0.00076299590360 -0.02089931193009 0.12407903541292 0.00159164228199 -0.00786917947688 -0.17209910386207 0.00101769541814 0.00721413870337 0.12418259871921 0.00034629079791 0.00634385865375 0.04350142525656 -0.00234233150266 -0.00899052207815 0.12676875131997 -0.00077339952399 -0.00269023118461 -0.03273640855733 0.00031206821505 0.00713462801570 -0.03544012410112 0.00251306514624 -0.00533147773154 -0.04016209200948 -0.00184637681582 0.00737405760761 -0.15570630526769 0.00072549270413 0.00018773881977 -0.02161929455556 -0.00013257928580 -0.00068175579778 0.00327087298605 -0.00069725566054 0.00160145503239 -0.01704039419133 -0.00007528902573 0.00078664115091 0.00241183709663 0.00081316818385 -0.00175217843701 test: rgeq*tang gives 3.0722067E-19 3.41724855E-20 -1.05611774E-18 -4.75820758E-19 -2.76873895E-18 8.23077797E-20 9.4432924E-19 -1.22480964E-18 -3.59459607E-19 2.5463928E-20 2.89113521E-18 -2.95826257E-19 -2.95386858E-18 -1.0835669E-18 1.20702195E-18 -5.36277735E-19 2.93200455E-18 -7.95067476E-18 -1.16907487E-17 -3.07552369E-18 -6.6509027E-18 -7.33869346E-18 -1.89161515E-17 2.40657942E-18 -1.17568438E-17 9.11174517E-18 5.670515E-18 -5.16650393E-19 -1.60896555E-18 4.54570819E-18 1.65760113E-17 2.79292174E-17 -1.02035706E-18 3.97840787E-19 -1.06078701E-17 1.77213851E-18 1.10571681E-17 2.45067807E-18 5.38289438E-19 -4.32442083E-18 2.73771636E-18 -1.9075182E-18 -2.96326006E-17 2.66510447E-17 -1.68051337E-18 1.39929843E-18 -1.06048525E-18 -2.37169225E-19 -2.43945489E-19 1.16551734E-18 1.51491843E-18 -1.24259733E-18 1.01643954E-20 -5.25160427E-20 -9.48676901E-20 -1.08420217E-19 6.36968776E-19 tang * gmat * told 0.999999952 tcov is 0.00087374639387 0.00260475185284 0.00560995684362 0.00133838379842 0.00547543139916 -0.03576582231388 -0.08159656304650 -0.05218248194970 -0.04138527247726 0.08705598377870 -0.28224097149625 -0.09732202303645 -0.44659404260315 0.43391455971773 0.00954160043011 0.39105241707014 -0.31782309411240 0.15892086060888 1.37312389445441 0.89983278986025 -0.03445327190383 -0.02943604090979 -0.94401888878010 -0.06685698101448 0.06064695740701 0.06126389687212 -0.01468042113072 -0.01972390656654 -0.32828261146320 0.10482276750278 -1.47589432583258 1.07065976499181 -0.03718227062597 0.10986449945750 0.10435711172736 -0.06121464334000 0.17736943033290 -0.36207895349615 0.12510944143027 -0.15442910067261 -0.18397182163160 -0.10705595604366 1.87865633973388 -3.74609358045956 0.06517515524888 -1.02335240702558 -0.12787038423526 0.09767073440689 0.10235577523772 -0.62638309298350 0.01392267836620 0.11377475039557 -0.76353362759540 -0.00496161654441 0.03361684635236 -0.42107657396837 -0.15154908831667 -0.00378624596027 detK is 5.53643348E-35 dstep by linsolve dstep norm Chartesian whould be 0.00136680581 dstep norm by gmat whould be 0.00443573033 dstep is -0.00000787615835 0.00000290269304 -0.00000610731527 0.00000225541628 0.00001330806036 -0.00000296734401 0.00002220518227 -0.00001535456011 0.00000351653300 -0.00000302306711 -0.00004737314113 -0.00001297271170 -0.00000921259725 0.00003553622413 -0.00004294355654 -0.00002894135290 -0.00034772841049 -0.00001246513120 0.00024401572432 0.00005822458768 0.00000463518211 -0.00001092053958 0.00030151656517 0.00000810132046 -0.00001589517964 0.00017079803016 -0.00000552993611 -0.00001680378734 -0.00011499593068 0.00001117096859 -0.00007018836501 0.00009528879611 0.00000259074345 -0.00000278204817 0.00065196302589 0.00000177608813 0.00001008218567 0.00066502682969 0.00000138311125 -0.00009233229448 0.00071716706565 -0.00003543413925 0.00006272659682 0.00004486949376 0.00000583063052 -0.00004433062796 0.00025022701962 -0.00000910117395 0.00001359385127 -0.00001992887432 0.00000027117597 0.00001574815236 0.00024988614934 -0.00000978127018 0.00000144441159 -0.00002837692351 0.00000729809756 -0.00004507224815 dstep phi & psi is 0.00005822458768 0.00004486949376 point nach dstep addition in Bohr/radian 2.04550922862311 2.85036197739237 1.89996042432718 2.32233974952770 2.10129709656449 2.04336985412018 1.89716430819572 -0.91944569953515 2.04222933252782 1.98189740653995 -3.04182378783653 2.56388276421223 2.01362311116105 -2.02415857948805 2.77743468952607 2.25221384249524 3.08284939101931 2.89088156051073 1.83218146873859 2.56434167422671 2.32815211046057 2.08037503153498 1.53877320255661 2.04523696178105 1.89193471118564 -1.77330581540716 1.87868820908838 2.03818185460455 0.11303057380575 2.88950663508395 2.01703565670736 0.35792470301234 2.03425433704424 1.93239448421486 -1.18286440898231 2.04792569355615 1.89568616467180 -3.27097469439931 2.04222732960406 1.96914984964747 0.89951780602677 2.54304697447103 2.05359795976577 -1.54451511696073 2.74795685260887 2.14928824293595 3.09297490918575 2.04556806860200 1.93119296096899 2.09916109940771 1.87194336710019 2.07627052732271 -0.02515956098309 2.03529430984953 1.89514273946214 0.01230013311208 2.04648161165297 1.93200425308971 ketten-point nach dstep addition phi & psi { 146.925956, -88.4941983 }, Nr j in vri2 is = 1 hypo |dstep| 0.00443573033 rg 0.000166034226 smallest SVD of gmat(i,j) is 0.00765912868 Product of SVD of gmat(i,i) is 5.77325276E-14 vector of singular values 2.6580135335 2.1666562742 1.6595385218 0.7943738337 0.3263407526 7.6282016610 5.3277409393 4.3681135701 4.2284444404 3.8724959776 3.7073214593 3.4142787200 3.1915492993 3.0483662822 2.9083154476 2.7930714646 2.8310935079 2.6612896187 2.3781191335 2.0802011557 1.9091204390 1.7318098477 1.5116709776 1.4779106575 1.1449699281 0.9443694906 0.9155275177 0.8652207531 0.6943804827 0.6498980006 0.6569129459 0.5801104694 0.5079941350 0.4767832943 0.4459782491 0.4190438254 0.4086685563 0.3410159385 0.3087206015 0.2946524774 0.2672301429 0.2586196286 0.2363370040 0.2486372266 0.2468307598 0.2027373729 0.1951217167 0.1687180779 0.1524887507 0.1329154845 0.0963785191 0.0913834161 0.0758687552 0.0556342441 0.0341871192 0.0236583941 0.0076591287 0.0110274411 eps = 0.0001003 r_selected = grad_vri -0.00000590000000 0.00005660000000 0.00002210000000 -0.00011340000000 0.00044440000000 0.00005490000000 0.00013620000000 -0.00017720000000 0.00019280000000 -0.00026650000000 0.00061350000000 -0.00009450000000 -0.00006510000000 -0.00120440000000 -0.00042460000000 0.00081700000000 0.00118540000000 0.00004410000000 -0.00285270000000 -0.00108230000000 0.00015600000000 -0.00033530000000 0.00183360000000 0.00002150000000 -0.00056230000000 0.00015040000000 0.00008820000000 0.00032880000000 0.00009650000000 -0.00028020000000 0.00059600000000 -0.00282900000000 0.00027200000000 -0.00023280000000 -0.00017090000000 0.00002600000000 -0.00004690000000 0.00063610000000 -0.00030740000000 0.00020110000000 -0.00012850000000 0.00071920000000 -0.00268820000000 0.00476430000000 0.00010690000000 0.00172130000000 -0.00127840000000 -0.00006560000000 -0.00008370000000 0.00062700000000 0.00001510000000 0.00001530000000 0.00075190000000 0.00012880000000 -0.00016980000000 0.00046280000000 0.00073670000000 -0.00006290000000 1 1.08243657957345 1.50834619867819 108.85971439909994 1.22892894341930 120.39545606886645 1.08130447164307 108.69950874449783 -52.68035848289903 1.08070093376894 113.55435770229650 -174.28366641559612 1.35674796812787 115.37210669324523 -115.97574456825215 1.46975475018655 129.04234873552841 176.63426034815620 1.52978823293677 104.97626627398614 146.92595630084455 1.23200471154558 119.19671003469153 88.16521081728320 1.08229250220380 108.39987490494464 -101.60293979588906 0.99415872129770 116.77921905360242 6.47617488517825 1.52906065392841 115.56763115195959 20.50757502493974 1.07648074902835 110.71804915753359 -67.77313889591872 1.08371531740566 108.61481735840624 -187.41304633494485 1.08069987386762 112.82397648759674 51.53857428143804 1.34572214596848 117.66249682271210 -88.49419828151288 1.45415575482667 123.14514623124572 177.21440980897063 1.08246771634106 110.64920694602493 120.27307244578317 0.99058950557904 118.96153926451305 -1.44153666989986 1.07703107878999 108.58368138717050 0.70474572023045 1.08295114237578 110.69569056085474 smallest SVD of gmat(i,j) is 0.00765912868 Product of SVD of gmat(i,i) is 5.77325276E-14 vector of singular values 2.6580135335 2.1666562742 1.6595385218 0.7943738337 0.3263407526 7.6282016610 5.3277409393 4.3681135701 4.2284444404 3.8724959776 3.7073214593 3.4142787200 3.1915492993 3.0483662822 2.9083154476 2.7930714646 2.8310935079 2.6612896187 2.3781191335 2.0802011557 1.9091204390 1.7318098477 1.5116709776 1.4779106575 1.1449699281 0.9443694906 0.9155275177 0.8652207531 0.6943804827 0.6498980006 0.6569129459 0.5801104694 0.5079941350 0.4767832943 0.4459782491 0.4190438254 0.4086685563 0.3410159385 0.3087206015 0.2946524774 0.2672301429 0.2586196286 0.2363370040 0.2486372266 0.2468307598 0.2027373729 0.1951217167 0.1687180779 0.1524887507 0.1329154845 0.0963785191 0.0913834161 0.0758687552 0.0556342441 0.0341871192 0.0236583941 0.0076591287 0.0110274411 kette( 1) angstroem,degree in Vri2 1 ch2 1.08243658 2 cc3 1.5083462 3 cch3 108.859714 4 oc4 1.22892894 5 occ4 120.395456 6 hc5 1.08130447 7 hcc5 108.699509 8 dih5 -52.6803585 9 hc6 1.08070093 10 hcc6 113.554358 11 dih6 -174.283666 12 nc7 1.35674797 13 ncc7 115.372107 14 dih7 -115.975745 15 cn8 1.46975475 16 cnc8 129.042349 17 dih8 176.63426 18 cc9 1.52978823 19 ccn9 104.976266 20 dih9 146.925956 21 oc10 1.23200471 22 occ10 119.19671 23 dih10 88.1652108 24 hc11 1.0822925 25 hcn11 108.399875 26 dih11 -101.60294 27 hn12 0.994158721 28 hnc12 116.779219 29 dih12 6.47617489 30 cc13 1.52906065 31 ccn13 115.567631 32 dih13 20.507575 33 hc14 1.07648075 34 hcc14 110.718049 35 dih14 -67.7731389 36 hc15 1.08371532 37 hcc15 108.614817 38 dih15 -187.413046 39 hc16 1.08069987 40 hcc16 112.823976 41 dih16 51.5385743 42 nc17 1.34572215 43 ncc17 117.662497 44 dih17 -88.4941983 45 cn18 1.45415575 46 cnc18 123.145146 47 dih18 177.21441 48 hc19 1.08246772 49 hcn19 110.649207 50 dih19 120.273072 51 hn20 0.990589506 52 hnc20 118.961539 53 dih20 -1.44153667 54 hc21 1.07703108 55 hcn21 108.583681 56 dih21 0.70474572 57 hc22 1.08295114 58 hcn22 110.695691 r_selected = grad_vri -0.00000590000000 0.00005660000000 0.00002210000000 -0.00011340000000 0.00044440000000 0.00005490000000 0.00013620000000 -0.00017720000000 0.00019280000000 -0.00026650000000 0.00061350000000 -0.00009450000000 -0.00006510000000 -0.00120440000000 -0.00042460000000 0.00081700000000 0.00118540000000 0.00004410000000 -0.00285270000000 -0.00108230000000 0.00015600000000 -0.00033530000000 0.00183360000000 0.00002150000000 -0.00056230000000 0.00015040000000 0.00008820000000 0.00032880000000 0.00009650000000 -0.00028020000000 0.00059600000000 -0.00282900000000 0.00027200000000 -0.00023280000000 -0.00017090000000 0.00002600000000 -0.00004690000000 0.00063610000000 -0.00030740000000 0.00020110000000 -0.00012850000000 0.00071920000000 -0.00268820000000 0.00476430000000 0.00010690000000 0.00172130000000 -0.00127840000000 -0.00006560000000 -0.00008370000000 0.00062700000000 0.00001510000000 0.00001530000000 0.00075190000000 0.00012880000000 -0.00016980000000 0.00046280000000 0.00073670000000 -0.00006290000000 Energy -492.624654 at iter 1kete( 1) iterNT= 2 Diag of Hessian 0.37842160000000 0.32906600000000 0.25618490000000 0.81793080000000 0.65115930000000 0.38120840000000 0.25824510000000 0.20270480000000 0.37975160000000 0.27346110000000 0.19268680000000 0.51596740000000 0.70301890000000 0.13108050000000 0.37070180000000 0.58137960000000 0.05008780000000 0.31088500000000 0.42919540000000 0.42565450000000 0.81223160000000 0.66092070000000 0.14321610000000 0.37073290000000 0.32398000000000 0.27044180000000 0.53067600000000 0.34104390000000 0.05080230000000 0.31544430000000 0.52929750000000 0.37970700000000 0.39361660000000 0.27297040000000 0.20587950000000 0.37260840000000 0.27665590000000 0.21589770000000 0.38000640000000 0.26655800000000 0.20219770000000 0.54666940000000 0.70591260000000 0.15081940000000 0.38891520000000 0.43516350000000 0.05190400000000 0.37314240000000 0.29791300000000 0.20997550000000 0.54663650000000 0.31724480000000 0.03990290000000 0.39324430000000 0.29361760000000 0.21838850000000 0.37192220000000 0.29785260000000 eigenvalues of H -0.00808960607 -0.00382100141 0.0126809297 0.024356755 0.0279983024 0.0526021578 0.0680938211 0.0763707952 0.0827940924 0.125393793 0.141864846 0.145718651 0.148693915 0.18146492 0.189299566 0.204480573 0.211952272 0.221440242 0.240646913 0.254730114 0.263592274 0.268359537 0.275868383 0.282021487 0.287029718 0.303848279 0.308648206 0.333216446 0.352915403 0.354727838 0.356503126 0.359851632 0.367247446 0.375262143 0.380687452 0.382173056 0.383742793 0.393379949 0.395082213 0.40324324 0.40662777 0.406710022 0.413208128 0.428505493 0.462621092 0.482414287 0.494790498 0.51011315 0.527187426 0.543600887 0.574906997 0.595915176 0.675315294 0.766810224 0.838191629 0.857830215 1.15474419 1.22733525 first 10 eigenvector componentes phi psi of H 1 0.0152946893 0.0040185117 2 -0.222740424 -0.0253679616 3 0.0925041661 -0.0123896845 4 0.013205934 0.000601802096 5 -0.0129749792 -0.021412086 6 0.012448232 -0.00249717222 7 0.0358299929 -0.00810029108 8 -0.0201090052 -0.00713901478 9 0.0298858106 0.0136705673 10 0.133001545 -0.00371070082 det of Hessian 1.54063233E-36 grad -0.00000150000000 0.00001400000000 0.00000550000000 -0.00002810000000 0.00011020000000 0.00001360000000 0.00003370000000 -0.00004400000000 0.00004770000000 -0.00006610000000 0.00015210000000 -0.00002350000000 -0.00001610000000 -0.00029860000000 -0.00010530000000 0.00020270000000 0.00029400000000 0.00001090000000 -0.00070740000000 -0.00026820000000 0.00003880000000 -0.00008310000000 0.00045460000000 0.00000530000000 -0.00013940000000 0.00003730000000 0.00002180000000 0.00008150000000 0.00002390000000 -0.00006950000000 0.00014780000000 -0.00070150000000 0.00006750000000 -0.00005770000000 -0.00004240000000 0.00000650000000 -0.00001160000000 0.00015770000000 -0.00007630000000 0.00004990000000 -0.00003170000000 0.00017820000000 -0.00066680000000 0.00118110000000 0.00002640000000 0.00042680000000 -0.00031700000000 -0.00001630000000 -0.00002080000000 0.00015540000000 0.00000380000000 0.00000370000000 0.00018640000000 0.00003190000000 -0.00004210000000 0.00011480000000 0.00018260000000 -0.00001570000000 gradcont 0.00000668679029 -0.00000077198715 -0.00002337647194 -0.00009590176611 0.00008701364387 0.00007424585625 -0.00005958630626 -0.00007839799807 -0.00002274828945 0.00002036687855 -0.00000723265214 -0.00018312749917 0.00006508251586 0.00010184893310 -0.00007384940324 0.00028192777866 0.00021045718107 -0.00025877134351 0.00028095606132 -0.00033371370894 -0.00003352616381 0.00002229815433 0.00002095751038 0.00010873488449 -0.00018356190268 -0.00016046229971 0.00025783447444 -0.00000762136922 -0.00045662289097 0.00008517116385 -0.00014106924933 -0.00057103732843 0.00008509735118 0.00009764226940 0.00027207542219 0.00003171460191 -0.00001677559093 0.00030327570141 -0.00005908722353 -0.00000644239383 0.00031086910024 0.00009857166472 -0.00005407789146 -0.00002313675390 -0.00001673836845 -0.00002574300498 -0.00006660630511 0.00002212188550 -0.00003199641196 0.00001013437029 -0.00002563852718 0.00001019575848 0.00002474449481 0.00006611173532 -0.00001077781966 0.00007633471595 0.00001485574200 0.00003161080659 full gradient norm 0.000692944812 projector by dyadic product rsel -0.00000590000000 0.00005660000000 0.00002210000000 -0.00011340000000 0.00044440000000 0.00005490000000 0.00013620000000 -0.00017720000000 0.00019280000000 -0.00026650000000 0.00061350000000 -0.00009450000000 -0.00006510000000 -0.00120440000000 -0.00042460000000 0.00081700000000 0.00118540000000 0.00004410000000 -0.00285270000000 -0.00108230000000 0.00015600000000 -0.00033530000000 0.00183360000000 0.00002150000000 -0.00056230000000 0.00015040000000 0.00008820000000 0.00032880000000 0.00009650000000 -0.00028020000000 0.00059600000000 -0.00282900000000 0.00027200000000 -0.00023280000000 -0.00017090000000 0.00002600000000 -0.00004690000000 0.00063610000000 -0.00030740000000 0.00020110000000 -0.00012850000000 0.00071920000000 -0.00268820000000 0.00476430000000 0.00010690000000 0.00172130000000 -0.00127840000000 -0.00006560000000 -0.00008370000000 0.00062700000000 0.00001510000000 0.00001530000000 0.00075190000000 0.00012880000000 -0.00016980000000 0.00046280000000 0.00073670000000 -0.00006290000000 Proj * rsel 1.50464153E-21 -2.21221183E-20 -5.76379451E-21 3.19225542E-20 3.44107135E-21 -2.25456348E-20 -9.03678276E-20 2.99108509E-20 -9.45765225E-20 1.45530848E-19 -9.51853274E-20 4.46015786E-21 1.04026234E-20 3.5427153E-19 1.52730628E-19 -2.32192907E-19 -8.98701957E-19 -1.67355182E-20 8.35174486E-19 4.43421748E-19 -1.07467305E-20 -5.9927581E-20 -3.07684718E-19 -3.76863487E-21 1.21125711E-19 -2.70785845E-20 -1.99185092E-20 -1.04079173E-19 -1.64112634E-21 1.38331068E-19 -1.69088952E-19 7.52588774E-19 -2.3663983E-20 6.06157953E-20 3.84605898E-20 -7.08728349E-21 9.68132189E-21 -2.87673565E-19 1.58818678E-20 -9.88646268E-20 1.30760711E-20 -1.39019282E-19 1.11638942E-18 -2.02356171E-18 -1.19511055E-20 -6.66826688E-19 7.1574284E-20 4.52633231E-21 -2.19302124E-20 2.96461532E-21 -4.49986253E-21 -5.44284843E-21 -2.04558457E-19 2.47492439E-20 4.10546282E-20 9.68793933E-20 -1.32878294E-19 0. Proj * grad -3.68656922E-08 -3.61698001E-08 1.94460675E-08 2.19373733E-08 -6.25192869E-09 -1.45887284E-08 -7.60835119E-08 -5.63729933E-08 -1.12253312E-07 -1.0967284E-08 -4.1169123E-08 -6.50521889E-08 4.40751588E-08 7.77898805E-08 -3.92761269E-09 9.30967018E-08 3.39985683E-08 -3.63089785E-08 3.78372569E-08 1.98349375E-07 1.13736947E-07 5.0666678E-08 -1.12384195E-07 -3.17606131E-08 4.41391978E-08 2.47459479E-09 -7.2617957E-08 -3.87390507E-08 -3.09255426E-08 -1.35198235E-08 -1.36397276E-09 6.05011392E-08 4.70285225E-08 3.1807941E-08 -1.87028474E-08 5.22894911E-08 3.06778026E-08 -4.57174884E-08 -6.82226758E-08 2.94391025E-08 1.66569246E-07 -1.5359223E-07 -1.56331155E-07 -3.93352979E-07 -1.10009746E-07 -6.32345744E-08 2.89659443E-08 -3.19304084E-08 -4.33319387E-08 -8.90188103E-08 5.53681275E-08 -9.42296456E-08 -6.28281395E-08 -4.09659055E-08 8.50940029E-09 3.0752942E-08 -9.33973804E-08 0. print rgeq leave out rgrad -0.00000003686569 -0.00000003616980 0.00000001944607 0.00000002193737 -0.00000000625193 -0.00000001458873 -0.00000007608351 -0.00000005637299 -0.00000011225331 -0.00000001096728 -0.00000004116912 -0.00000006505219 0.00000004407516 0.00000007778988 -0.00000000392761 0.00000009309670 0.00000003399857 -0.00000003630898 0.00000003783726 0.00000019834938 0.00000011373695 0.00000005066668 -0.00000011238420 -0.00000003176061 0.00000004413920 0.00000000247459 -0.00000007261796 -0.00000003873905 -0.00000003092554 -0.00000001351982 -0.00000000136397 0.00000006050114 0.00000004702852 0.00000003180794 -0.00000001870285 0.00000005228949 0.00000003067780 -0.00000004571749 -0.00000006822268 0.00000002943910 0.00000016656925 -0.00000015359223 -0.00000015633116 -0.00000039335298 -0.00000011000975 -0.00000006323457 0.00000002896594 -0.00000003193041 -0.00000004333194 -0.00000008901881 0.00000005536813 -0.00000009422965 -0.00000006282814 -0.00000004096591 0.00000000850940 0.00000003075294 -0.00000009339738 PES reduced grad norm 6.59108696E-07 tang from rgeq is -0.00016024714639 -0.00037928737621 0.00246854952020 0.00044689197348 0.00203923588886 0.00021540346809 -0.00111209663359 -0.00094292524419 0.00014681368506 -0.00202196792754 0.00250523248032 -0.00138434467291 0.00009667407007 -0.00443621886422 -0.00004030619782 -0.01047336784467 0.03228751849394 0.00076188145592 -0.02092064928367 0.12407804070502 0.00158839222492 -0.00785928517799 -0.17214505650572 0.00101855009811 0.00721347343154 0.12417141433161 0.00034700809305 0.00634694056481 0.04355929010641 -0.00234650631695 -0.00899155979980 0.12675084842830 -0.00077239038298 -0.00270713585118 -0.03272255867447 0.00031003374861 0.00713724947783 -0.03542417864802 0.00251591371956 -0.00532343392929 -0.04016352647497 -0.00183995369594 0.00736269301851 -0.15573295309437 0.00072490702473 0.00020000335602 -0.02164493047050 -0.00013179714173 -0.00068308823856 0.00327750666009 -0.00069915364058 0.00159580159888 -0.01705082096434 -0.00007407385154 0.00078749339250 0.00241783760072 0.00081741946536 -0.00175084279939 test: rgeq*tang gives -2.12026243E-19 3.58850802E-19 5.10797263E-19 -8.59103167E-19 -5.49300866E-19 2.00998271E-19 -1.3355989E-19 1.36885818E-18 -1.41957428E-19 -1.08293162E-18 -1.71354765E-18 1.17801107E-18 1.41454502E-19 -3.84680013E-18 1.93928193E-18 6.56852875E-18 -1.12761261E-18 -8.54105672E-18 1.63206308E-17 -1.2643502E-17 -3.38813179E-19 -2.45470148E-18 -8.12219893E-18 3.73192129E-18 -9.8962565E-19 2.31877387E-17 -8.66467059E-18 5.35708634E-19 2.87300341E-18 -6.84635555E-18 1.42566233E-17 5.00596472E-18 -6.71803006E-19 -8.30838736E-18 -3.25477704E-18 -4.45503596E-18 6.86493734E-19 -7.40942071E-19 -1.40565118E-18 -4.97404216E-18 1.13431476E-17 2.76979774E-18 -1.36440067E-17 8.200973E-18 5.82758668E-19 4.90940296E-18 1.96850457E-18 -1.62630326E-19 -3.93023288E-19 -8.40256684E-19 2.8252784E-18 -2.53601664E-18 4.54856693E-18 1.6093626E-19 2.43945489E-19 1.05709712E-18 2.09047731E-18 tang * gmat * told 1.00002458 tcov is 0.00087672205297 0.00260977361066 0.00562524206603 0.00133965740160 0.00547959559532 -0.03564851161863 -0.08179767589565 -0.05302955066707 -0.04117374153629 0.08679600914201 -0.28174828794691 -0.09803266732781 -0.44914619773473 0.43414228721328 0.00895596455187 0.39389497203117 -0.31482701204616 0.15843352847953 1.36638410444800 0.89991390047557 -0.03449207669734 -0.02955945691980 -0.94404827607614 -0.06679953826370 0.06094066647076 0.06150652481414 -0.01475717460252 -0.01946021814940 -0.32827412536853 0.10520603932054 -1.47607501213538 1.07051366129065 -0.03706526220630 0.10990481142441 0.10440670791929 -0.06123672551555 0.17772400633464 -0.36196203795277 0.12512264605217 -0.15425944655016 -0.18424896451853 -0.10734452739354 1.87830513546231 -3.74423773920414 0.06507449787388 -1.02406329113287 -0.13097547007214 0.09743583339733 0.10275066972225 -0.62627847530428 0.01389746393346 0.11377538512233 -0.76353878412481 -0.00488670579212 0.03342647331828 -0.42159305136435 -0.15138227996493 -0.00415770784876 detK is 5.55967867E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 1 |rgnorm| 6.59108696E-07 pred-step length 0.351111 pred-step by tangent would be -0.00005626453581 -0.00013317196995 0.00086673489059 0.00015690868770 0.00071599815217 0.00007563052709 -0.00039046936112 -0.00033107142541 0.00005154789978 -0.00070993518101 0.00087961468140 -0.00048605864245 0.00003394332941 -0.00155760524164 -0.00001415194942 -0.00367731465731 0.01133650290593 0.00026750495987 -0.00734547009064 0.04356516494998 0.00055770198249 -0.00275948147813 -0.06044202293478 0.00035762414350 0.00253272987002 0.04359794945739 0.00012183835856 0.00222848064865 0.01529414590855 -0.00082388417945 -0.00315703555287 0.04450361714251 -0.00027119475976 -0.00095050517584 -0.01148925029875 0.00010885625951 0.00250596680141 -0.01243781878928 0.00088336498199 -0.00186911621035 -0.01410185594415 -0.00064602798214 0.00258512250842 -0.05467955289392 0.00025452283036 0.00007022337833 -0.00759977318243 -0.00004627542623 -0.00023983979453 0.00115076864093 -0.00024548053390 0.00056030349518 -0.00598673079961 -0.00002600814409 0.00027649759253 0.00084892937783 0.00028700496590 -0.00061474016614 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.127990727 Ag is ... -0.00000281648127 -0.00000665844611 0.00004333027635 0.00000784337204 0.00003578620182 0.00000377901943 -0.00001952610359 -0.00001656369009 0.00000256879209 -0.00003548937918 0.00004396184703 -0.00002429706408 0.00000170155590 -0.00007786117655 -0.00000070962082 -0.00018378876845 0.00056666046496 0.00001336788409 -0.00036711533156 0.00217748086649 0.00002787406981 -0.00013789157073 -0.00302068851184 0.00001787221804 0.00012658535197 0.00217912173602 0.00000608479893 0.00011136823072 0.00076443529640 -0.00004118207160 -0.00015778548805 0.00222437014309 -0.00001355174218 -0.00004750318925 -0.00057415252319 0.00000544636917 0.00012524207509 -0.00062156091806 0.00004414602627 -0.00009340781800 -0.00070469955347 -0.00003229104674 0.00012916861499 -0.00273269214792 0.00001271239822 0.00000352187557 -0.00037985419342 -0.00000231560130 -0.00001199020680 0.00005751282282 -0.00001226572933 0.00002798702959 -0.00029921578467 -0.00000130187792 0.00001382119459 0.00004243705153 0.00001434001684 -0.00003073196215 tang*gmat*Ag 0.0175476406 pred-step length set to 0.351111 pred-step by Branin used -0.00005635501520 -0.00013322894626 0.00086699613779 0.00015693814671 0.00071604663926 0.00007561445551 -0.00039069809425 -0.00033142311893 0.00005139899885 -0.00071010751072 0.00087963324480 -0.00048616031311 0.00003404645708 -0.00155792542837 -0.00001419881347 -0.00367743217501 0.01133831759018 0.00026747818963 -0.00734561607664 0.04356924673145 0.00055773267332 -0.00275907446979 -0.06044100092738 0.00035760547409 0.00253284817210 0.04360207891389 0.00012175083140 0.00222836856893 0.01529559710565 -0.00082401267723 -0.00315713215457 0.04450745495758 -0.00027115700889 -0.00095049201342 -0.01148822629368 0.00010897648096 0.00250597052523 -0.01243682156485 0.00088331848993 -0.00186899840625 -0.01410034374551 -0.00064611202989 0.00258453671995 -0.05467847743959 0.00025436256325 0.00007046926022 -0.00760050815126 -0.00004633290047 -0.00023991222457 0.00115077491892 -0.00024542515880 0.00055999288736 -0.00598701304284 -0.00002604929451 0.00027654848618 0.00084912358923 0.00028692960815 -0.00061491628328 along NT |Ag| = 0.0175476406 at node 1 ketten-point nach predictor phi & psi is { 149.42229, -91.6270443 }, smallest SVD of gmat(i,j) is 0.00753517864 Product of SVD of gmat(i,i) is 4.93872773E-14 vector of singular values 2.6588611202 2.1666637752 1.6586837501 0.7947745196 0.3264350780 7.5884108453 5.3255672385 4.3836007507 4.2272153143 3.8596524560 3.7116153495 3.4110401332 3.1884007727 3.0478979312 2.9064151406 2.8224503273 2.7891618377 2.6669913939 2.3737289855 2.0781349370 1.9040004249 1.7308640744 1.5177185933 1.4724220320 1.1456986916 0.9371957885 0.9133330694 0.8665575854 0.6958886111 0.6450389328 0.6568303020 0.5744098715 0.5073967779 0.4747886410 0.4469595874 0.4183207571 0.4097396168 0.3186159479 0.3057194907 0.2899216880 0.2669891514 0.2581225675 0.2358338473 0.2486871555 0.2470380432 0.2021667737 0.1949162586 0.1683107779 0.1538374555 0.1302742870 0.0971204589 0.0910499785 0.0752106200 0.0554232027 0.0342342880 0.0241779418 0.0075351786 0.0110410489 2 1.08240675779164 1.50827569697481 108.90938961903441 1.22901199148789 120.43648251954842 1.08134448507906 108.67712339246027 -52.69934762899373 1.08072813294053 113.51367153861632 -174.23326714275919 1.35649070323799 115.37405741155852 -116.06500712078548 1.46974723650004 128.83164739082261 177.28389809788465 1.52992977626136 104.55539347161120 149.42229027445845 1.23229985088730 119.03862671098595 84.70219652777247 1.08248173882068 108.54499641647732 -99.10472467677496 0.99422314904589 116.90689516879095 7.35254805125328 1.52862460531451 115.38674080273645 23.05766437063137 1.07633725895697 110.66358997628181 -68.43136578173676 1.08377298526051 108.75839889419856 -188.12562372668819 1.08116730575770 112.71689076617257 50.73068408887846 1.34538023829783 117.81057986990868 -91.62704429327113 1.45429035766252 123.14918382247298 176.77893276637539 1.08244319803256 110.63546098799721 120.33900699231771 0.99045963221268 118.99362449376476 -1.78456725180167 1.07701729410066 108.59952644838195 0.75339691855505 1.08310297894502 110.66045845279595 smallest SVD of gmat(i,j) is 0.00753517864 Product of SVD of gmat(i,i) is 4.93872773E-14 vector of singular values 2.6588611202 2.1666637752 1.6586837501 0.7947745196 0.3264350780 7.5884108453 5.3255672385 4.3836007507 4.2272153143 3.8596524560 3.7116153495 3.4110401332 3.1884007727 3.0478979312 2.9064151406 2.8224503273 2.7891618377 2.6669913939 2.3737289855 2.0781349370 1.9040004249 1.7308640744 1.5177185933 1.4724220320 1.1456986916 0.9371957885 0.9133330694 0.8665575854 0.6958886111 0.6450389328 0.6568303020 0.5744098715 0.5073967779 0.4747886410 0.4469595874 0.4183207571 0.4097396168 0.3186159479 0.3057194907 0.2899216880 0.2669891514 0.2581225675 0.2358338473 0.2486871555 0.2470380432 0.2021667737 0.1949162586 0.1683107779 0.1538374555 0.1302742870 0.0971204589 0.0910499785 0.0752106200 0.0554232027 0.0342342880 0.0241779418 0.0075351786 0.0110410489 kette( 2) angstroem,degree in Vri2 1 ch2 1.08240676 2 cc3 1.5082757 3 cch3 108.90939 4 oc4 1.22901199 5 occ4 120.436483 6 hc5 1.08134449 7 hcc5 108.677123 8 dih5 -52.6993476 9 hc6 1.08072813 10 hcc6 113.513672 11 dih6 -174.233267 12 nc7 1.3564907 13 ncc7 115.374057 14 dih7 -116.065007 15 cn8 1.46974724 16 cnc8 128.831647 17 dih8 177.283898 18 cc9 1.52992978 19 ccn9 104.555393 20 dih9 149.42229 21 oc10 1.23229985 22 occ10 119.038627 23 dih10 84.7021965 24 hc11 1.08248174 25 hcn11 108.544996 26 dih11 -99.1047247 27 hn12 0.994223149 28 hnc12 116.906895 29 dih12 7.35254805 30 cc13 1.52862461 31 ccn13 115.386741 32 dih13 23.0576644 33 hc14 1.07633726 34 hcc14 110.66359 35 dih14 -68.4313658 36 hc15 1.08377299 37 hcc15 108.758399 38 dih15 -188.125624 39 hc16 1.08116731 40 hcc16 112.716891 41 dih16 50.7306841 42 nc17 1.34538024 43 ncc17 117.81058 44 dih17 -91.6270443 45 cn18 1.45429036 46 cnc18 123.149184 47 dih18 176.778933 48 hc19 1.0824432 49 hcn19 110.635461 50 dih19 120.339007 51 hn20 0.990459632 52 hnc20 118.993624 53 dih20 -1.78456725 54 hc21 1.07701729 55 hcn21 108.599526 56 dih21 0.753396919 57 hc22 1.08310298 58 hcn22 110.660458 Energy -492.624821 at iter 1kete( 2) iterNT= 1 Diag of Hessian 0.37847970000000 0.32917390000000 0.25612830000000 0.81785990000000 0.65013120000000 0.38111020000000 0.25818640000000 0.20274270000000 0.37971620000000 0.27352120000000 0.19296060000000 0.51654640000000 0.70146850000000 0.13174850000000 0.37116990000000 0.57879790000000 0.05158460000000 0.31126580000000 0.43827040000000 0.42966520000000 0.81045720000000 0.66073370000000 0.14600540000000 0.37025930000000 0.32202630000000 0.26960300000000 0.53062740000000 0.34139670000000 0.05078980000000 0.31603760000000 0.52792900000000 0.38602220000000 0.39414410000000 0.27336210000000 0.20627900000000 0.37250580000000 0.27606180000000 0.21577610000000 0.37872430000000 0.26520720000000 0.20376670000000 0.54735840000000 0.71052220000000 0.14958740000000 0.38865010000000 0.43536380000000 0.05240950000000 0.37321580000000 0.29788660000000 0.21003770000000 0.54720610000000 0.31749650000000 0.04012640000000 0.39330390000000 0.29351050000000 0.21828290000000 0.37162730000000 0.29809150000000 eigenvalues of H -0.00745849468 -0.00324217134 0.0126037782 0.0245536879 0.0279857355 0.0531646584 0.0686342401 0.0763765162 0.0828383013 0.125551678 0.141665916 0.146065792 0.148651889 0.181531329 0.18929727 0.204685532 0.21204038 0.221459299 0.240717105 0.255893212 0.263767454 0.268583712 0.275887897 0.282013784 0.289923244 0.303370114 0.30792402 0.334292472 0.35252553 0.354652691 0.356554446 0.360154445 0.367349343 0.375417277 0.380708206 0.382094973 0.383751617 0.39334104 0.395180879 0.403896669 0.405773344 0.40668574 0.413211919 0.428533642 0.463022518 0.483483293 0.494646844 0.509818987 0.527276202 0.543972274 0.575258576 0.595751447 0.674544039 0.771352781 0.838083082 0.862701827 1.15810516 1.22629166 first 10 eigenvector componentes phi psi of H 1 -0.0185938624 0.00439226311 2 0.25854759 -0.0264104258 3 -0.110060691 -0.0135919919 4 -0.0169148769 0.00174125679 5 0.0189529461 -0.0196917343 6 -0.0150546593 -0.00276533307 7 -0.0555331715 -0.00892779766 8 0.0182143228 -0.00767475104 9 -0.0350797553 0.0148410993 10 -0.144932401 -0.00384998392 det of Hessian 1.27449044E-36 grad -0.00000860000000 0.00002500000000 0.00001270000000 -0.00006040000000 0.00008830000000 0.00002120000000 0.00005480000000 -0.00007310000000 0.00008210000000 -0.00010660000000 0.00024860000000 -0.00001430000000 -0.00013760000000 -0.00046760000000 -0.00012460000000 0.00053930000000 0.00052110000000 0.00001890000000 -0.00128150000000 -0.00030090000000 0.00004180000000 -0.00012540000000 0.00068320000000 -0.00000210000000 -0.00021360000000 0.00003030000000 0.00004310000000 0.00013020000000 0.00003260000000 -0.00009930000000 0.00032330000000 -0.00122580000000 0.00008350000000 -0.00006330000000 -0.00004410000000 0.00000330000000 -0.00004680000000 0.00020580000000 -0.00012530000000 0.00015090000000 -0.00011780000000 0.00027810000000 -0.00100480000000 0.00202000000000 0.00004180000000 0.00068970000000 -0.00054660000000 -0.00003020000000 -0.00003590000000 0.00025430000000 -0.00001980000000 0.00001680000000 0.00029070000000 0.00005020000000 -0.00006520000000 0.00019190000000 0.00031030000000 -0.00003770000000 gradcont -0.00001666932472 0.00004473078018 -0.00002075164040 -0.00015849113249 0.00007362608797 0.00012266662534 -0.00010380289440 -0.00009892699476 -0.00005492318391 0.00006142323248 -0.00001346550424 -0.00021995964068 0.00009648861155 0.00013553972539 -0.00008587832912 0.00044071099319 0.00032306433070 -0.00039621807945 0.00042166748276 -0.00047300369580 -0.00010757336799 0.00007839742920 -0.00003777400788 0.00016686108339 -0.00032058254483 -0.00027651991015 0.00041277282331 -0.00003089509566 -0.00070485234544 0.00006145914378 -0.00018850668104 -0.00089104544218 0.00009385721164 0.00017630771012 0.00045719393794 0.00002262907906 -0.00002242459812 0.00044010992123 -0.00005114526789 -0.00000681139738 0.00046908806137 0.00020909682571 -0.00011747475586 -0.00001614332023 -0.00003304323473 -0.00004567955996 -0.00008612820195 0.00003763705965 -0.00004225088527 -0.00003122541321 -0.00006252566643 0.00001845258149 -0.00003647912944 0.00009239637396 -0.00001106738474 0.00006096715361 0.00001101666329 0.00003248039108 full gradient norm 0.00107649371 projector by dyadic product print rgeq leave out rgrad -0.00000629341005 0.00000287237441 0.00000406006139 -0.00001606655934 -0.00008543704613 -0.00000026301492 0.00000155295751 -0.00000382411212 0.00000672533192 -0.00000241250497 0.00000875374032 0.00002264453389 -0.00011214932110 0.00000325710702 0.00004139628665 0.00021989593455 0.00005767089451 0.00000165921752 -0.00016624421356 0.00012222242355 -0.00001918780197 0.00000568467949 -0.00003364124163 -0.00001050537014 0.00000622975031 -0.00002849849626 0.00000861843504 0.00000165647892 -0.00000512642878 0.00001024347508 0.00009029532067 -0.00011980966809 -0.00002283770600 0.00002771256602 0.00002271291895 -0.00000686463366 -0.00002846456466 -0.00004288167201 -0.00000512275432 0.00007228046810 -0.00006756325286 -0.00000306940499 0.00004614493115 0.00015740907094 0.00000000771775 0.00001676215684 -0.00004681278179 -0.00000455384738 -0.00000317769856 0.00000917594977 -0.00002570330647 0.00001081850404 -0.00000325338655 -0.00000015403137 0.00000118287676 0.00001096952082 0.00002228901466 PES reduced grad norm 0.000432754893 tang from rgeq is -0.00014396941632 -0.00045095098830 0.00227191710672 0.00050754790701 0.00213952478233 0.00019456026334 -0.00086886580417 -0.00099655726358 0.00013675292443 -0.00203944684686 0.00208618775849 -0.00142615141730 0.00032371365734 -0.00412389571368 -0.00059093493834 -0.01180288525205 0.02671040216546 0.00074669352746 -0.01742680600847 0.12721411409444 0.00162662769784 -0.00754868929542 -0.16585185268123 0.00119844265926 0.00690116312125 0.12902405389666 0.00024035043308 0.00643446413810 0.04220493858262 -0.00212304445578 -0.00979414348753 0.13031714962323 -0.00072260691722 -0.00280787376175 -0.02211087257629 0.00040005724938 0.00723949487422 -0.02434831687214 0.00252233405669 -0.00656430583250 -0.02816410338504 -0.00196602894478 0.00746082778715 -0.15448824410306 0.00073844148528 -0.00009475944764 -0.01557596699536 -0.00015638562340 -0.00067043316533 0.00297499110812 -0.00059666182861 0.00166059964766 -0.01111910693941 -0.00010720028727 0.00071063125658 0.00213704382431 0.00074088958154 -0.00174576248254 test: rgeq*tang gives 1.18271938E-19 4.64491692E-19 9.21389867E-19 -3.72694497E-20 3.39279047E-18 -1.8471274E-19 1.86386953E-19 4.19069551E-19 -3.29548756E-19 6.64497347E-19 -2.15040489E-19 -1.93864666E-19 2.71299359E-18 2.48540643E-18 2.55973357E-18 -1.09097844E-18 1.2351858E-18 -4.82702901E-18 1.22667311E-17 4.77155364E-17 2.80537312E-18 2.45639555E-18 -3.40761355E-18 5.05096334E-19 5.88928112E-18 -3.21661821E-17 -7.8781608E-18 -2.35766327E-18 3.27616462E-18 -2.85757153E-18 -2.10361691E-17 1.74925009E-17 3.17367363E-18 3.0268193E-18 1.34541125E-17 -1.60674209E-18 -7.66167771E-18 -3.50586937E-18 -9.85628713E-19 -3.92703003E-18 -7.74463399E-18 -1.91429446E-19 -1.62969139E-18 -1.2390398E-17 1.76182853E-19 -1.42640348E-18 2.10064171E-19 3.28648784E-19 5.42101086E-20 1.35525272E-18 8.63338331E-19 -1.23497404E-18 2.06146644E-18 2.01593841E-19 -8.13151629E-20 3.11708125E-19 1.11469536E-18 tang * gmat * told 0.998871367 tcov is 0.00081309599858 0.00250336983234 0.00530548233238 0.00136984819806 0.00551250507389 -0.03895223224286 -0.08514026638841 0.00155871425062 -0.06372807145883 0.12136640168604 -0.32787773400401 -0.02948257355220 -0.19297093975243 0.42401766060468 0.04442325303074 0.03801698586708 -0.49422384602735 0.19268732774315 1.85463306375076 0.90122144490386 -0.03397601706349 -0.00594090121124 -0.93953264944333 -0.07508939946859 0.05148165851691 0.04194513549485 -0.01323983843474 -0.03791908196167 -0.34689787492555 0.08510469009601 -1.48471536523162 1.16410372831075 -0.04335504605817 0.10144371590135 0.13832372639659 -0.06240113296474 0.16533436069723 -0.33772240593440 0.12815975072604 -0.16368575450188 -0.14312363009436 -0.08457128592111 1.87808041798419 -3.83421670923759 0.06992647428262 -0.97579850242828 0.16201212297032 0.11276712325201 0.07502868566595 -0.61476229316364 0.01643827713055 0.12098531154226 -0.73640841604741 -0.01188064925255 0.05318422178505 -0.37960318748637 -0.19708765957475 0.03233916613941 detK is 5.50096611E-35 dstep by linsolve dstep norm Chartesian whould be 0.00429069677 dstep norm by gmat whould be 0.0142360959 dstep is 0.00001731044998 -0.00002786600246 -0.00003427482044 0.00001419888111 0.00000400262975 0.00000085890032 0.00002083219871 0.00001297707168 -0.00000865797761 -0.00000282911984 -0.00001725507755 0.00001265294453 0.00009110870773 -0.00000131908146 -0.00007488970309 -0.00035211882695 -0.00077867162962 0.00001673073376 0.00051170479724 0.00087946440350 0.00000036143467 0.00011267775631 0.00115623656179 0.00003622580763 -0.00004845402138 0.00116408402429 -0.00002011391782 0.00007141083996 -0.00007185259438 0.00004285115042 -0.00011339143857 0.00094389957514 0.00000925069744 -0.00003504117026 0.00170577464194 0.00002079256073 0.00001965363681 0.00180811321669 0.00000515235518 -0.00019003318863 0.00195598839806 0.00003465608501 -0.00010585579683 0.00022527560131 -0.00000831792406 0.00001421933384 0.00121299976449 0.00001102201095 -0.00002422291167 -0.00003773157302 0.00002872857552 -0.00002055882893 0.00118804581961 0.00001067430800 -0.00002184230794 -0.00001694885435 -0.00003269416314 0.00008569016052 dstep phi & psi is 0.00087946440350 0.00022527560131 point nach dstep addition in Bohr/radian 2.04547018405788 2.85020088244365 1.90079314564453 2.32251088655552 2.10201714583350 2.04344632747600 1.89679444230019 -0.91976414558240 2.04227207354905 1.98118446990939 -3.04096140966928 2.56340925684365 2.01374826632587 -2.02571782399789 2.77734560100950 2.24818429149328 3.09340903697987 2.89116576943414 1.82534755745919 2.60879038536166 2.32871020456854 2.07772863482151 1.47948843819102 2.04563079306278 1.89441910533635 -1.72853965246898 1.87878984600196 2.04048163401344 0.12825431831703 2.88872547355713 2.01376513311422 0.40337605754505 2.03399243073278 1.93140895103117 -1.19264686063406 2.04805546259782 1.89821178883384 -3.28160340274748 2.04311580044918 1.96709081805259 0.88737345067932 2.54243551852614 2.05607664068889 -1.59896831879901 2.74820289724805 2.14937293153001 3.08658740079899 2.04553275771249 1.93092882583275 2.10027414275362 1.87172667051690 2.07680996138114 -0.02995852820632 2.03527893486303 1.89539744564037 0.01313230784696 2.04673584709798 1.93147502696695 ketten-point nach dstep addition phi & psi { 149.47268, -91.614137 }, Nr j in vri2 is = 2 hypo |dstep| 0.0142360959 rg 0.000432754893 smallest SVD of gmat(i,j) is 0.00753502087 Product of SVD of gmat(i,i) is 4.92957966E-14 vector of singular values 2.6588491033 2.1666644944 1.6586938790 0.7947647474 0.3264334905 7.5854790323 5.3254161395 4.3832352833 4.2273846798 3.8601251561 3.7113325402 3.4110402211 3.1884052465 3.0478455452 2.9066051166 2.8225212861 2.7891131420 2.6667432595 2.3738005005 2.0780126576 1.9039124909 1.7306219246 1.5176887162 1.4724567867 1.1457362163 0.9371555781 0.9133183992 0.8666309330 0.6959146185 0.6450105799 0.6568363764 0.5743694709 0.5074050045 0.4747498518 0.4470003735 0.4183110545 0.4096809159 0.3185419415 0.3056730113 0.2898646385 0.2669622100 0.2581246123 0.2358253908 0.2486806001 0.2470205675 0.2021680483 0.1949197156 0.1683048887 0.1538052044 0.1302738960 0.0971047043 0.0910532471 0.0752083858 0.0554536247 0.0342195141 0.0241776337 0.0075350209 0.0110418549 2 1.08241591808483 1.50826095092528 108.90742581646418 1.22901950521019 120.43671185334166 1.08134493958941 108.67831698953350 -52.69860409755034 1.08072355133731 113.51350944198848 -174.23425578588581 1.35649739888610 115.37927755602880 -116.06508269858664 1.46970760658641 128.81147246799520 177.23928349953522 1.52993862978202 104.58471199707661 149.47267987340109 1.23230004215024 119.04508267091747 84.76844400339488 1.08250090868741 108.54222020553020 -99.03802757466775 0.99421250522180 116.91098670856364 7.34843120081662 1.52864728116072 115.38024395182310 23.11174583298975 1.07634215421393 110.66158226510100 -68.33363209319604 1.08378398820687 108.75952496464858 -188.02202646968763 1.08117003226592 112.70600266641208 50.84275396973201 1.34539857750334 117.80451477946640 -91.61413695198880 1.45428595600784 123.14999853029607 176.84843253396963 1.08244903062802 110.63407311738035 120.33684513241269 0.99047483471609 118.99244655962593 -1.71649723994228 1.07702294269969 108.59827497631231 0.75242582072594 1.08308567794358 110.66536813737737 smallest SVD of gmat(i,j) is 0.00753502087 Product of SVD of gmat(i,i) is 4.92957966E-14 vector of singular values 2.6588491033 2.1666644944 1.6586938790 0.7947647474 0.3264334905 7.5854790323 5.3254161395 4.3832352833 4.2273846798 3.8601251561 3.7113325402 3.4110402211 3.1884052465 3.0478455452 2.9066051166 2.8225212861 2.7891131420 2.6667432595 2.3738005005 2.0780126576 1.9039124909 1.7306219246 1.5176887162 1.4724567867 1.1457362163 0.9371555781 0.9133183992 0.8666309330 0.6959146185 0.6450105799 0.6568363764 0.5743694709 0.5074050045 0.4747498518 0.4470003735 0.4183110545 0.4096809159 0.3185419415 0.3056730113 0.2898646385 0.2669622100 0.2581246123 0.2358253908 0.2486806001 0.2470205675 0.2021680483 0.1949197156 0.1683048887 0.1538052044 0.1302738960 0.0971047043 0.0910532471 0.0752083858 0.0554536247 0.0342195141 0.0241776337 0.0075350209 0.0110418549 kette( 2) angstroem,degree in Vri2 1 ch2 1.08241592 2 cc3 1.50826095 3 cch3 108.907426 4 oc4 1.22901951 5 occ4 120.436712 6 hc5 1.08134494 7 hcc5 108.678317 8 dih5 -52.6986041 9 hc6 1.08072355 10 hcc6 113.513509 11 dih6 -174.234256 12 nc7 1.3564974 13 ncc7 115.379278 14 dih7 -116.065083 15 cn8 1.46970761 16 cnc8 128.811472 17 dih8 177.239283 18 cc9 1.52993863 19 ccn9 104.584712 20 dih9 149.47268 21 oc10 1.23230004 22 occ10 119.045083 23 dih10 84.768444 24 hc11 1.08250091 25 hcn11 108.54222 26 dih11 -99.0380276 27 hn12 0.994212505 28 hnc12 116.910987 29 dih12 7.3484312 30 cc13 1.52864728 31 ccn13 115.380244 32 dih13 23.1117458 33 hc14 1.07634215 34 hcc14 110.661582 35 dih14 -68.3336321 36 hc15 1.08378399 37 hcc15 108.759525 38 dih15 -188.022026 39 hc16 1.08117003 40 hcc16 112.706003 41 dih16 50.842754 42 nc17 1.34539858 43 ncc17 117.804515 44 dih17 -91.614137 45 cn18 1.45428596 46 cnc18 123.149999 47 dih18 176.848433 48 hc19 1.08244903 49 hcn19 110.634073 50 dih19 120.336845 51 hn20 0.990474835 52 hnc20 118.992447 53 dih20 -1.71649724 54 hc21 1.07702294 55 hcn21 108.598275 56 dih21 0.752425821 57 hc22 1.08308568 58 hcn22 110.665368 Energy -492.624822 at iter 1kete( 2) iterNT= 2 Diag of Hessian 0.37845960000000 0.32919020000000 0.25614380000000 0.81781520000000 0.65051160000000 0.38110990000000 0.25818770000000 0.20274190000000 0.37972650000000 0.27350460000000 0.19295200000000 0.51656570000000 0.70174310000000 0.13173200000000 0.37128850000000 0.57987610000000 0.05149540000000 0.31128180000000 0.43788620000000 0.43018060000000 0.81045430000000 0.66071180000000 0.14590740000000 0.37021750000000 0.32211890000000 0.26957810000000 0.53066520000000 0.34130360000000 0.05074540000000 0.31600070000000 0.52858520000000 0.38654480000000 0.39415120000000 0.27343460000000 0.20637020000000 0.37248380000000 0.27604720000000 0.21579650000000 0.37870580000000 0.26522700000000 0.20378270000000 0.54729530000000 0.71098750000000 0.14952660000000 0.38865690000000 0.43533140000000 0.05238860000000 0.37320220000000 0.29789790000000 0.21004530000000 0.54716010000000 0.31754530000000 0.04014650000000 0.39328960000000 0.29352600000000 0.21829250000000 0.37166480000000 0.29805920000000 eigenvalues of H -0.00750807251 -0.00326896483 0.0126337914 0.0245441449 0.027995174 0.053136492 0.0685277724 0.0763714808 0.0828417912 0.12554906 0.141668891 0.146069355 0.148678734 0.181526959 0.189323136 0.204694169 0.212049955 0.221432713 0.240726367 0.255925793 0.263781518 0.268585491 0.275898928 0.282001666 0.289836082 0.303433508 0.308039163 0.334273698 0.352518455 0.354661375 0.356552661 0.360190259 0.367362853 0.375380116 0.38070184 0.382095292 0.383753044 0.393339598 0.395168475 0.403867832 0.405795473 0.406685929 0.413213187 0.428511128 0.462996337 0.483435994 0.494645257 0.509724112 0.527313328 0.543925304 0.575310924 0.595732111 0.675052968 0.77162675 0.838129125 0.863059165 1.15865458 1.22806773 first 10 eigenvector componentes phi psi of H 1 -0.0186818586 0.00439761255 2 0.259231537 -0.0263984873 3 -0.110467459 -0.0135959815 4 -0.0169612429 0.00177484984 5 0.0188561016 -0.0196751401 6 -0.0151250525 -0.00278004305 7 -0.0558298822 -0.00892339868 8 0.0182075073 -0.00769382301 9 -0.0351602769 0.0148586269 10 -0.145333229 -0.00381935199 det of Hessian 1.29884907E-36 grad -0.00000250000000 0.00002270000000 0.00000910000000 -0.00004590000000 0.00018050000000 0.00002220000000 0.00005510000000 -0.00007180000000 0.00007800000000 -0.00010810000000 0.00024830000000 -0.00003870000000 -0.00002630000000 -0.00048760000000 -0.00017200000000 0.00033180000000 0.00048000000000 0.00001770000000 -0.00115460000000 -0.00043870000000 0.00006350000000 -0.00013570000000 0.00074180000000 0.00000870000000 -0.00022750000000 0.00006080000000 0.00003560000000 0.00013310000000 0.00003920000000 -0.00011360000000 0.00024100000000 -0.00114530000000 0.00011010000000 -0.00009430000000 -0.00006930000000 0.00001070000000 -0.00001920000000 0.00025750000000 -0.00012460000000 0.00008140000000 -0.00005150000000 0.00029090000000 -0.00109020000000 0.00192880000000 0.00004290000000 0.00069780000000 -0.00051730000000 -0.00002650000000 -0.00003420000000 0.00025380000000 0.00000630000000 0.00000590000000 0.00030440000000 0.00005220000000 -0.00006850000000 0.00018730000000 0.00029800000000 -0.00002560000000 gradcont 0.00001088745071 -0.00000175369453 -0.00003808761253 -0.00015669427304 0.00014257535025 0.00012091818335 -0.00009530323412 -0.00012568375293 -0.00003687830231 0.00003165298094 -0.00001017932722 -0.00027376953267 0.00010690005930 0.00015610192366 -0.00010915630369 0.00043222236026 0.00033443630369 -0.00040256847350 0.00041729328930 -0.00049815230138 -0.00007617644388 0.00006399974837 0.00001279066857 0.00019852949321 -0.00032539663834 -0.00027679020602 0.00039306836553 -0.00001568287143 -0.00072682024979 0.00008899851571 -0.00019260443249 -0.00091252959824 0.00013670052322 0.00016007853139 0.00043472535136 0.00005736148281 -0.00002863719423 0.00048845889375 -0.00009981013691 -0.00000963639534 0.00050314502159 0.00018450918172 -0.00011077095194 -0.00008054954771 -0.00003225899159 -0.00004249378456 -0.00009352718422 0.00003605887101 -0.00005027941888 0.00001926093951 -0.00003675420255 0.00001685268028 0.00005552821933 0.00010840302944 -0.00001882392213 0.00012709103783 -0.00000063726915 0.00005273687799 full gradient norm 0.00110072643 projector by dyadic product print rgeq leave out rgrad -0.00000010880993 -0.00000023921320 0.00000014316940 0.00000005948369 0.00000039070060 -0.00000005022623 -0.00000010001480 0.00000001675935 -0.00000013922800 -0.00000009116046 -0.00000034323849 -0.00000040043026 0.00000008414804 0.00000052700315 0.00000008462765 0.00000068096847 -0.00000042656056 -0.00000017313255 0.00000156066248 -0.00000005847267 0.00000027531344 0.00000019254746 -0.00000133323894 -0.00000001365872 0.00000039257213 -0.00000015508243 -0.00000014626509 -0.00000015818552 0.00000008985735 -0.00000003873607 -0.00000055072557 0.00000125537356 -0.00000013791503 0.00000005068610 -0.00000003654530 0.00000016255224 -0.00000019206539 -0.00000030271231 -0.00000001494456 -0.00000010310556 0.00000057930912 -0.00000058201650 -0.00000070895892 -0.00000210624470 -0.00000042512175 0.00000018042965 0.00000081820062 0.00000008679127 -0.00000027752394 -0.00000031460559 0.00000018017457 -0.00000030088272 -0.00000033488349 -0.00000000089506 0.00000031763960 -0.00000026657013 -0.00000057452941 PES reduced grad norm 3.94721606E-06 tang from rgeq is -0.00014638017816 -0.00045291602670 0.00229561321201 0.00051149694997 0.00213014224481 0.00019673689011 -0.00089087988743 -0.00099829058089 0.00013848141594 -0.00204541311867 0.00211933745848 -0.00143149802715 0.00033363013565 -0.00417025130934 -0.00058844297196 -0.01178856048277 0.02731803823050 0.00074952401778 -0.01747064574991 0.12681282587777 0.00161881098669 -0.00752436319102 -0.16618020195897 0.00119830711426 0.00687477039796 0.12858370283741 0.00024109439384 0.00646197909310 0.04233102932672 -0.00213344035522 -0.00979398770596 0.12984069051433 -0.00071682351494 -0.00286209203250 -0.02203333806191 0.00039366997609 0.00724281158311 -0.02425175287564 0.00252807256217 -0.00653586179042 -0.02813878240289 -0.00195560615630 0.00742396632091 -0.15472209942276 0.00073397240421 -0.00006808542831 -0.01576919342318 -0.00015569180847 -0.00067439811883 0.00300670202343 -0.00060372795175 0.00164512705745 -0.01121508522283 -0.00010445796321 0.00071987340293 0.00216672092841 0.00074890528667 -0.00174795514573 test: rgeq*tang gives -1.06643433E-19 -3.81111887E-19 -5.31691845E-19 -9.86899263E-19 2.42674939E-19 -3.38330105E-19 1.22991831E-19 2.44421945E-19 -1.60618623E-19 -1.78247496E-19 -3.50883398E-19 -1.27234937E-18 3.3153399E-18 -1.59030436E-19 5.08219768E-19 -7.30629444E-18 -1.5155537E-18 -6.20451634E-18 -3.75489706E-18 -3.67928878E-17 7.62329653E-19 -2.14468742E-18 -1.75384524E-17 -4.79674758E-18 6.41367392E-18 4.29573818E-17 -1.14187982E-18 1.23346526E-18 -3.974358E-18 -5.1287845E-19 -1.43836782E-19 1.65290009E-17 7.2058681E-19 -8.92825666E-19 -2.93216337E-18 -1.68334563E-18 -2.63702532E-18 1.93250567E-18 4.99040049E-18 -4.82340265E-18 5.15356021E-18 1.22650371E-18 -3.01204916E-18 -3.12775386E-17 1.20617492E-18 -5.63446317E-18 1.57886941E-18 1.93123512E-19 2.98155597E-19 -7.04731412E-19 -1.15196481E-19 3.89635156E-20 -8.28821739E-19 -9.31736242E-20 8.94466792E-19 -1.50433051E-18 1.12892551E-17 tang * gmat * told 0.999365523 tcov is 0.00081906825068 0.00251156449089 0.00534036216152 0.00137140270351 0.00551124262928 -0.03873568136269 -0.08546492530535 -0.00026336514661 -0.06314976044640 0.12066436968797 -0.32652296526230 -0.03106066420863 -0.19820147103041 0.42373254774057 0.04285580236323 0.04403087421044 -0.48839963677140 0.19157245615521 1.83564514673241 0.89918774312582 -0.03414600486071 -0.00591690373697 -0.93998147027417 -0.07490019905329 0.05268452840802 0.04247463648614 -0.01330801640313 -0.03709250212664 -0.34558367054095 0.08604027146412 -1.48767572895964 1.16329766174484 -0.04300986780288 0.10137833510010 0.13857704738466 -0.06259246995267 0.16655769802507 -0.33761153460259 0.12826355207029 -0.16349661717002 -0.14433334069947 -0.08523177850533 1.87757163749154 -3.83305750530222 0.06994657596134 -0.97896995053153 0.15227489521874 0.11217718033285 0.07644939924147 -0.61510217616633 0.01639085623848 0.12121030044652 -0.73710721965298 -0.01162484918620 0.05265526724510 -0.38146003447581 -0.19648128458983 0.03141198597975 detK is 5.57839017E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 2 |rgnorm| 3.94721606E-06 pred-step length 0.351111 pred-step by tangent would be -0.00005139569073 -0.00015902379905 0.00080601505048 0.00017959220560 0.00074791637372 0.00006907648622 -0.00031279772816 -0.00035051080415 0.00004862234843 -0.00071816704551 0.00074412269438 -0.00050261470381 0.00011714121056 -0.00146422110747 -0.00020660880033 -0.00413909325967 0.00959166372115 0.00026316612741 -0.00613413589990 0.04452537810677 0.00056838234435 -0.00264188668436 -0.05834769689002 0.00042073880919 0.00241380750920 0.04514715248695 0.00008465089372 0.00226887194136 0.01486289003793 -0.00074907437656 -0.00343877681743 0.04558849468718 -0.00025168462115 -0.00100491199562 -0.00773614736026 0.00013822185897 0.00254303081776 -0.00851505720392 0.00088763408538 -0.00229481296909 -0.00987983602826 -0.00068663483314 0.00260663623890 -0.05432463105043 0.00025770578481 -0.00002390554282 -0.00553673727201 -0.00005466510657 -0.00023678859790 0.00105568615415 -0.00021197552487 0.00057762220627 -0.00393773978767 -0.00003667633992 0.00025275547038 0.00076075955190 0.00026294888411 -0.00061372627917 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.107904159 Ag is ... -0.00000391475646 -0.00001210644193 0.00006127942550 0.00001364037501 0.00005688144085 0.00000524641575 -0.00002376056710 -0.00002667033607 0.00000369172750 -0.00005460412305 0.00005652280881 -0.00003819092514 0.00000890528697 -0.00011124916593 -0.00001571576413 -0.00031457089820 0.00072883171684 0.00001999004107 -0.00046594270663 0.00338453504757 0.00004316575441 -0.00020057120486 -0.00443190599484 0.00003196692032 0.00018350288607 0.00343189079886 0.00000642166195 0.00017231062885 0.00112969607629 -0.00005689657817 -0.00026139808832 0.00346543970985 -0.00001914002715 -0.00007635064928 -0.00058792496213 0.00001051443209 0.00019321858568 -0.00064715809631 0.00006745487613 -0.00017439633316 -0.00075072029488 -0.00005215887811 0.00019786277151 -0.00412627181101 0.00001953971942 -0.00000171986343 -0.00042040779615 -0.00000414750896 -0.00001801993798 0.00008020306366 -0.00001609701523 0.00004381067806 -0.00029909113024 -0.00000277752080 0.00001924100497 0.00005779526230 0.00001995934515 -0.00004662256835 tang*gmat*Ag 0.0266742393 pred-step length set to 0.351111 pred-step by Branin used -0.00005152964248 -0.00015935617716 0.00080661643138 0.00017954722199 0.00074872609294 0.00006905817274 -0.00031275854305 -0.00035105961147 0.00004859392914 -0.00071874993137 0.00074400544655 -0.00050270425176 0.00011721961719 -0.00146436433573 -0.00020686541162 -0.00414067288083 0.00959355662544 0.00026312739483 -0.00613316851750 0.04455037820043 0.00056818755232 -0.00264010356134 -0.05833684256300 0.00042077814828 0.00241543457531 0.04517371836391 0.00008452784936 0.00226811174222 0.01487010379354 -0.00074892534424 -0.00344076321622 0.04561532013544 -0.00025193872610 -0.00100499780724 -0.00773881169745 0.00013840067235 0.00254332159263 -0.00851849295123 0.00088790341978 -0.00229556570992 -0.00988167431857 -0.00068656335761 0.00260445265854 -0.05431380297582 0.00025719984509 -0.00002263843191 -0.00553379594355 -0.00005459334591 -0.00023719507725 0.00105570684557 -0.00021188379095 0.00057667663344 -0.00393691386896 -0.00003656029571 0.00025326788942 0.00076075465540 0.00026272334684 -0.00061368933212 along NT |Ag| = 0.0266742401 at node 2 ketten-point nach predictor phi & psi is { 152.025229, -94.7260887 }, smallest SVD of gmat(i,j) is 0.00740059873 Product of SVD of gmat(i,i) is 4.21535834E-14 vector of singular values 2.6596962114 2.1666681263 1.6578414755 0.7951570064 0.3265273943 7.5397721851 5.3245012476 4.4023049610 4.2231117202 3.8487629746 3.7149652212 3.4083393324 3.1857002406 3.0486112058 2.9075906887 2.8151684113 2.7833711399 2.6713347229 2.3703396425 2.0760536957 1.8991579211 1.7294476432 1.5243085030 1.4669021090 1.1465111872 0.9326653296 0.9101173090 0.8683902389 0.6975928881 0.6568597634 0.6406767042 0.5699174977 0.5070093181 0.4732496397 0.4478639789 0.4175874699 0.4106588816 0.3127544842 0.3003566482 0.2724668368 0.2665644901 0.2576412719 0.2351985765 0.2487430561 0.2470812697 0.2015904469 0.1946853583 0.1551744157 0.1679477843 0.1277152582 0.0977556510 0.0905943920 0.0744765511 0.0552648949 0.0342752065 0.0246957362 0.0074005987 0.0110751107 3 1.08238864977962 1.50817662329042 108.95364153402591 1.22911451748299 120.47961069881076 1.08138148359090 108.66039724487153 -52.71871833180101 1.08074926613033 113.47232810407668 -174.19162741353330 1.35623137932324 115.38599374542174 -116.14898459534335 1.46959813815407 128.57422938574143 177.78895380895045 1.53007787076577 104.23330732325940 152.02522853977018 1.23260071397419 118.89381587820347 81.42598910852399 1.08272357483489 108.68061441345762 -96.44976414745372 0.99425723542143 117.04093993986329 8.20042539570768 1.52825096704166 115.18310273970266 25.72531117813429 1.07620883401712 110.60400013188007 -68.77703334534132 1.08385722666911 108.90524655897961 -188.51010016738596 1.08163989039574 112.57447643861995 50.27657573236954 1.34503526391762 117.95373892589828 -94.72608865591468 1.45442206026818 123.14870144368282 176.53136937926166 1.08242014108121 110.62048284042761 120.39733267953544 0.99036271067248 119.02548769712162 -1.94206579068764 1.07700359582954 108.61278615757448 0.79601385206311 1.08322470511439 110.63020632844245 smallest SVD of gmat(i,j) is 0.00740059873 Product of SVD of gmat(i,i) is 4.21535834E-14 vector of singular values 2.6596962114 2.1666681263 1.6578414755 0.7951570064 0.3265273943 7.5397721851 5.3245012476 4.4023049610 4.2231117202 3.8487629746 3.7149652212 3.4083393324 3.1857002406 3.0486112058 2.9075906887 2.8151684113 2.7833711399 2.6713347229 2.3703396425 2.0760536957 1.8991579211 1.7294476432 1.5243085030 1.4669021090 1.1465111872 0.9326653296 0.9101173090 0.8683902389 0.6975928881 0.6568597634 0.6406767042 0.5699174977 0.5070093181 0.4732496397 0.4478639789 0.4175874699 0.4106588816 0.3127544842 0.3003566482 0.2724668368 0.2665644901 0.2576412719 0.2351985765 0.2487430561 0.2470812697 0.2015904469 0.1946853583 0.1551744157 0.1679477843 0.1277152582 0.0977556510 0.0905943920 0.0744765511 0.0552648949 0.0342752065 0.0246957362 0.0074005987 0.0110751107 kette( 3) angstroem,degree in Vri2 1 ch2 1.08238865 2 cc3 1.50817662 3 cch3 108.953642 4 oc4 1.22911452 5 occ4 120.479611 6 hc5 1.08138148 7 hcc5 108.660397 8 dih5 -52.7187183 9 hc6 1.08074927 10 hcc6 113.472328 11 dih6 -174.191627 12 nc7 1.35623138 13 ncc7 115.385994 14 dih7 -116.148985 15 cn8 1.46959814 16 cnc8 128.574229 17 dih8 177.788954 18 cc9 1.53007787 19 ccn9 104.233307 20 dih9 152.025229 21 oc10 1.23260071 22 occ10 118.893816 23 dih10 81.4259891 24 hc11 1.08272357 25 hcn11 108.680614 26 dih11 -96.4497641 27 hn12 0.994257235 28 hnc12 117.04094 29 dih12 8.2004254 30 cc13 1.52825097 31 ccn13 115.183103 32 dih13 25.7253112 33 hc14 1.07620883 34 hcc14 110.604 35 dih14 -68.7770333 36 hc15 1.08385723 37 hcc15 108.905247 38 dih15 -188.5101 39 hc16 1.08163989 40 hcc16 112.574476 41 dih16 50.2765757 42 nc17 1.34503526 43 ncc17 117.953739 44 dih17 -94.7260887 45 cn18 1.45442206 46 cnc18 123.148701 47 dih18 176.531369 48 hc19 1.08242014 49 hcn19 110.620483 50 dih19 120.397333 51 hn20 0.990362711 52 hnc20 119.025488 53 dih20 -1.94206579 54 hc21 1.0770036 55 hcn21 108.612786 56 dih21 0.796013852 57 hc22 1.08322471 58 hcn22 110.630206 Energy -492.625067 at iter 1kete( 3) iterNT= 1 Diag of Hessian 0.37851170000000 0.32931370000000 0.25609000000000 0.81772260000000 0.64943720000000 0.38101920000000 0.25812620000000 0.20276710000000 0.37969480000000 0.27355460000000 0.19322230000000 0.51717980000000 0.70008130000000 0.13246740000000 0.37189690000000 0.57700390000000 0.05307510000000 0.31170830000000 0.44859890000000 0.43294180000000 0.80858940000000 0.66104780000000 0.14879940000000 0.36968610000000 0.32025100000000 0.26858610000000 0.53069260000000 0.34167080000000 0.05069380000000 0.31653930000000 0.52720120000000 0.39205120000000 0.39466310000000 0.27373560000000 0.20689100000000 0.37233480000000 0.27531580000000 0.21579070000000 0.37746570000000 0.26402870000000 0.20531220000000 0.54806460000000 0.71554550000000 0.14877950000000 0.38839330000000 0.43561500000000 0.05289940000000 0.37328660000000 0.29786310000000 0.21009290000000 0.54763250000000 0.31782590000000 0.04047740000000 0.39336250000000 0.29342690000000 0.21819490000000 0.37139830000000 0.29829160000000 eigenvalues of H -0.00665367679 -0.00267666923 0.0126171141 0.0247344165 0.0280539028 0.0537491523 0.0689704205 0.076374328 0.0828790636 0.125714959 0.141553442 0.146374944 0.148665252 0.181595717 0.18940268 0.204972469 0.212237172 0.221426887 0.240729583 0.257141473 0.263980095 0.268824962 0.275889625 0.281985554 0.292715539 0.302363198 0.308366015 0.335442224 0.35209962 0.354641173 0.356603045 0.360595099 0.367477901 0.375503021 0.380735032 0.382023515 0.383793423 0.393317038 0.39526042 0.404257619 0.405202276 0.406697286 0.413223747 0.428580894 0.463419941 0.484504138 0.494521062 0.509539998 0.527511115 0.544249085 0.575388261 0.595686587 0.674047364 0.775498344 0.837771085 0.868362912 1.16100985 1.22795831 first 10 eigenvector componentes phi psi of H 1 0.0229436994 0.00473100576 2 -0.305407842 -0.0274646603 3 0.133553013 -0.0148096087 4 0.0216979089 0.00301466423 5 -0.0262458175 -0.0178337748 6 0.018609798 -0.00306520279 7 0.0804392511 -0.00979889035 8 -0.0164063077 -0.00823173397 9 0.041941699 0.0161037481 10 0.162088473 -0.00390027377 det of Hessian 1.0056467E-36 grad -0.00001010000000 0.00003390000000 0.00001680000000 -0.00008110000000 0.00015750000000 0.00002870000000 0.00007470000000 -0.00009830000000 0.00011120000000 -0.00014550000000 0.00033350000000 -0.00003470000000 -0.00015650000000 -0.00064020000000 -0.00018640000000 0.00067060000000 0.00068930000000 0.00001830000000 -0.00169190000000 -0.00047180000000 0.00006170000000 -0.00019180000000 0.00094170000000 0.00000220000000 -0.00029140000000 0.00005630000000 0.00005580000000 0.00017910000000 0.00004940000000 -0.00014510000000 0.00039600000000 -0.00162160000000 0.00011940000000 -0.00009600000000 -0.00006870000000 0.00000800000000 -0.00005920000000 0.00029110000000 -0.00016370000000 0.00016510000000 -0.00014260000000 0.00036620000000 -0.00137340000000 0.00269750000000 0.00005550000000 0.00092240000000 -0.00073090000000 -0.00004170000000 -0.00004800000000 0.00034230000000 -0.00001730000000 0.00001440000000 0.00039200000000 0.00006730000000 -0.00008740000000 0.00025940000000 0.00041760000000 -0.00005340000000 gradcont -0.00001387390498 0.00004601011282 -0.00003517133389 -0.00022479384355 0.00012899313532 0.00016392188529 -0.00013342770574 -0.00013830069474 -0.00006767498067 0.00007078215955 -0.00001684430825 -0.00029429790182 0.00013422699684 0.00017371618150 -0.00010525715062 0.00056427880272 0.00042039548360 -0.00051085455817 0.00051931699678 -0.00059874470000 -0.00014332040625 0.00010961567340 -0.00005005869870 0.00024879197707 -0.00045581055343 -0.00037457648829 0.00051960156217 -0.00003675973779 -0.00092818103490 0.00004732394748 -0.00021931901544 -0.00117531166040 0.00013032627049 0.00023468107667 0.00059612784199 0.00004665979840 -0.00003631248001 0.00059139149216 -0.00007664199946 -0.00001478089781 0.00063387165145 0.00027095745691 -0.00016780790687 -0.00007548895348 -0.00004594413237 -0.00005944111009 -0.00010012107865 0.00004768560646 -0.00005577222154 -0.00002319400505 -0.00006599093516 0.00002352515612 -0.00001303764314 0.00012133397262 -0.00001701746158 0.00009808861635 -0.00001161937864 0.00004580400034 full gradient norm 0.00141918986 projector by dyadic product print rgeq leave out rgrad -0.00000696237320 0.00000380005474 0.00000504719452 -0.00002079374924 -0.00007883243243 -0.00000049588330 0.00000226868295 -0.00000406483567 0.00000866873769 -0.00000377499270 0.00000723999258 0.00001555520897 -0.00012187974493 0.00000030130877 0.00003940276960 0.00023611845793 0.00005890291314 -0.00000515243085 -0.00017483085060 0.00010376838798 -0.00002126097988 -0.00001348707337 -0.00003341059429 -0.00000923372479 0.00000763178838 -0.00002368289342 0.00000889513830 0.00000424378087 -0.00000191881127 0.00000391068309 0.00007904651276 -0.00011713453793 -0.00002524991364 0.00002780330844 0.00002218481706 -0.00000582682998 -0.00003425852592 -0.00004717871348 -0.00000022432554 0.00005815478812 -0.00007426355183 -0.00001627138930 0.00005618785971 0.00016383976637 -0.00000134954326 0.00000701067520 -0.00005104540590 -0.00000681384436 -0.00000348824349 0.00000886067702 -0.00002533019741 0.00000626344236 -0.00000786128700 -0.00000119598852 0.00000289983579 0.00001328242635 0.00002582209052 PES reduced grad norm 0.000442218976 tang from rgeq is -0.00012822324333 -0.00051357440284 0.00206111795269 0.00059104833754 0.00214330869541 0.00017118498840 -0.00064984867600 -0.00103758020784 0.00012490210523 -0.00202077369733 0.00167531282719 -0.00149301609959 0.00052702007676 -0.00364943906936 -0.00115385781389 -0.01268361825891 0.02197209345480 0.00080234249760 -0.01371316350214 0.12750250579196 0.00161946002523 -0.00693469899509 -0.15996399431554 0.00137283774345 0.00623971767590 0.13064717587128 0.00013861609866 0.00642184970305 0.03992395600581 -0.00193543638966 -0.01027528196428 0.13032059014075 -0.00061861371891 -0.00312910116882 -0.00935837066140 0.00046087954160 0.00723267354546 -0.01085844059086 0.00244036055280 -0.00727715125438 -0.01395897049816 -0.00202654253715 0.00738201349287 -0.15356481599154 0.00072970618053 -0.00034455448459 -0.00962216948671 -0.00017426553006 -0.00065915595754 0.00267189529145 -0.00053600863626 0.00173256271943 -0.00492403289061 -0.00013719625226 0.00065512406409 0.00185878866269 0.00066192115037 -0.00171485839523 test: rgeq*tang gives 2.27557387E-20 1.18690492E-19 1.86234752E-19 4.37386638E-19 -2.08454808E-18 -1.60373777E-20 2.81373757E-19 -1.28060794E-19 -5.14704864E-19 -8.09816437E-19 -6.11451909E-19 -2.00746808E-19 -7.06531357E-19 -7.32895258E-19 1.17271712E-18 -8.33840409E-18 -2.67133016E-18 8.59124343E-18 -4.96276604E-18 -9.26802275E-18 2.82909004E-18 -2.26157797E-18 -5.10676164E-18 1.32624184E-18 -1.25114707E-18 3.53170387E-18 4.82578493E-18 7.85040723E-19 -8.88458152E-20 -5.27786229E-18 1.32506128E-17 -1.00856213E-17 -7.34854021E-19 -5.91176058E-19 3.2226692E-18 -1.72810603E-18 -1.49554255E-19 6.53909435E-19 -3.66765266E-19 -4.33657046E-18 6.38345205E-19 8.23316025E-19 -3.13741004E-18 -5.04696111E-17 -8.67361738E-19 -7.65717784E-19 -3.06117707E-18 3.28648784E-19 -4.20128342E-19 -1.11130723E-18 -1.15175305E-18 -4.2444821E-18 -3.67061728E-18 -8.97854924E-19 -9.48676901E-20 -2.42590236E-18 -1.41623909E-18 tang * gmat * told 0.999230655 tcov is 0.00073932815571 0.00234179927245 0.00490335659249 0.00137607384485 0.00536811669824 -0.04157636592363 -0.08707647133644 0.05469119816584 -0.08485223047736 0.15311596153117 -0.36798274540548 0.03846353668555 0.06104253136294 0.40737222848142 0.07756270414655 -0.31414498967179 -0.66097927953667 0.22273175523146 2.28706748989606 0.89379846540388 -0.03414422265028 0.02314015157157 -0.93710719304183 -0.08374079779316 0.04510472887264 0.02099797852016 -0.01199702267693 -0.05517161031286 -0.35953558655456 0.06860312617362 -1.47574490743252 1.24343968207097 -0.04830631455477 0.09096529706586 0.17442703738825 -0.06309428269026 0.15390630311084 -0.30465776189215 0.13021290128716 -0.16621062262084 -0.09885578036957 -0.05980745788814 1.84116168027922 -3.89949167669025 0.07201721186867 -0.91660343893838 0.43318384802970 0.12594581312233 0.05033462708709 -0.59604699399322 0.02003119642864 0.12819873666121 -0.70578682755288 -0.02049973679537 0.07452649419927 -0.34461216501681 -0.24925899957737 0.06632534166391 detK is 5.32613854E-35 dstep by linsolve dstep norm Chartesian whould be 0.00459811716 dstep norm by gmat whould be 0.0144378374 dstep is 0.00001823790146 -0.00003091198060 -0.00004102506676 0.00002371745971 -0.00003339911244 0.00000204837916 0.00000855857191 0.00002867104952 -0.00001202764119 0.00001118900275 0.00000533317606 0.00001734513856 0.00011454237455 0.00001702336503 -0.00006731426159 -0.00031486780287 -0.00070487732010 0.00003878702328 0.00051855843462 0.00035516184072 -0.00000597536323 0.00016983745585 0.00104758927685 0.00003679282711 -0.00012329029602 0.00055560048095 -0.00001967887026 0.00007951413930 -0.00027033447160 0.00003693110441 -0.00002423953143 0.00027434085171 0.00002042045806 -0.00007045148737 0.00209463005834 0.00001775400101 -0.00000318185055 0.00226023305554 -0.00001433857596 -0.00007963131858 0.00236812006954 0.00006446775117 -0.00016011764697 0.00008681862477 -0.00001090297871 0.00004551331628 0.00125975385021 0.00001754834221 -0.00002891164268 -0.00003652189108 0.00002681783728 -0.00002365188353 0.00132495104065 0.00001657352508 -0.00002687047210 -0.00001282227180 -0.00003694297667 0.00011324489057 dstep phi & psi is 0.00035516184072 0.00008681862477 point nach dstep addition in Bohr/radian 2.04543689231685 2.85001061428589 1.90155873700915 2.32271415123722 2.10273247281399 2.04351743402789 1.89649024232905 -0.92008653414435 2.04230863983699 1.98047690898077 -3.04021207104668 2.56292389773044 2.01398002831761 -2.02716516496859 2.77707142133628 2.24372875080958 3.10229771628521 2.89146768385225 1.81973294737631 2.65369592540281 2.32927241675763 2.07525836871602 1.42219918490487 2.04608836403817 1.89671124961564 -1.68281033362413 1.87885469498106 2.04282925989496 0.14285408763896 2.88801347931731 2.01030013036657 0.44926571853220 2.03376091246474 1.93033350173656 -1.19829104227317 2.04821161727120 1.90075192857593 -3.28786166264317 2.04398936529300 1.96471562102409 0.87985989643029 2.54181342291969 2.05852097570046 -1.65319530315006 2.74844919411442 2.14939580641438 3.08231335870565 2.04549571270879 1.93066271911283 2.10129332770810 1.87154160456322 2.07736298613105 -0.03257049103463 2.03525894809240 1.89562384305769 0.01388024023057 2.04696162746815 1.93097458252540 ketten-point nach dstep addition phi & psi { 152.045578, -94.7211143 }, Nr j in vri2 is = 3 hypo |dstep| 0.0144378374 rg 0.000442218976 smallest SVD of gmat(i,j) is 0.00740143708 Product of SVD of gmat(i,i) is 4.20712962E-14 vector of singular values 2.6596545700 2.1666716092 1.6578792937 0.7951351011 0.3265223105 7.5376322261 5.3242580284 4.4018028212 4.2233882380 3.8491934236 3.7147050332 3.4083631711 3.1857071592 3.0485548586 2.9077385708 2.8151863746 2.7833427228 2.6710640108 2.3703974191 2.0759843848 1.8991046788 1.7292226158 1.5241804235 1.4669674169 1.1465362582 0.9326222342 0.9101226445 0.8684806567 0.6976023843 0.6568654385 0.6406799857 0.5698799452 0.5070261656 0.4732207511 0.4478842613 0.4175824664 0.4105967705 0.3127471282 0.3003632535 0.2722706861 0.2665379055 0.2576450874 0.2351883921 0.2487321461 0.2470672182 0.2015965899 0.1946839626 0.1679389186 0.1551290714 0.1277312817 0.0977402358 0.0905946029 0.0744799537 0.0552947706 0.0342577067 0.0246899558 0.0074014371 0.0110765880 3 1.08239830085887 1.50816026537911 108.95129097082832 1.22912706821882 120.47769707061339 1.08138256754618 108.66088761492419 -52.71707560165675 1.08074290137841 113.47296918671633 -174.19132184505153 1.35624055797283 115.39255654010996 -116.14800922836669 1.46956251699038 128.55618878939251 177.74856731312155 1.53009839596909 104.26301853322414 152.04557781444535 1.23259755194899 118.90354684770244 81.48601155321558 1.08274304475533 108.67355039978594 -96.41793058455312 0.99424682181453 117.04549576449216 8.18493637130784 1.52827051013527 115.18171391684349 25.74102975120712 1.07621964005528 110.59996355896212 -68.65701988242751 1.08386662167934 108.90506425237083 -188.38059835158444 1.08163230275013 112.56991390011272 50.41225901878524 1.34506937877327 117.94456486043052 -94.72111431509371 1.45441629066186 123.15130916463740 176.60354795866294 1.08242942726152 110.61882632531047 120.39524012930029 0.99037690205703 119.02413254400741 -1.86615168740868 1.07701236615897 108.61124659291762 0.79527918999960 1.08320515573825 110.63669478277377 smallest SVD of gmat(i,j) is 0.00740143708 Product of SVD of gmat(i,i) is 4.20712962E-14 vector of singular values 2.6596545700 2.1666716092 1.6578792937 0.7951351011 0.3265223105 7.5376322261 5.3242580284 4.4018028212 4.2233882380 3.8491934236 3.7147050332 3.4083631711 3.1857071592 3.0485548586 2.9077385708 2.8151863746 2.7833427228 2.6710640108 2.3703974191 2.0759843848 1.8991046788 1.7292226158 1.5241804235 1.4669674169 1.1465362582 0.9326222342 0.9101226445 0.8684806567 0.6976023843 0.6568654385 0.6406799857 0.5698799452 0.5070261656 0.4732207511 0.4478842613 0.4175824664 0.4105967705 0.3127471282 0.3003632535 0.2722706861 0.2665379055 0.2576450874 0.2351883921 0.2487321461 0.2470672182 0.2015965899 0.1946839626 0.1679389186 0.1551290714 0.1277312817 0.0977402358 0.0905946029 0.0744799537 0.0552947706 0.0342577067 0.0246899558 0.0074014371 0.0110765880 kette( 3) angstroem,degree in Vri2 1 ch2 1.0823983 2 cc3 1.50816027 3 cch3 108.951291 4 oc4 1.22912707 5 occ4 120.477697 6 hc5 1.08138257 7 hcc5 108.660888 8 dih5 -52.7170756 9 hc6 1.0807429 10 hcc6 113.472969 11 dih6 -174.191322 12 nc7 1.35624056 13 ncc7 115.392557 14 dih7 -116.148009 15 cn8 1.46956252 16 cnc8 128.556189 17 dih8 177.748567 18 cc9 1.5300984 19 ccn9 104.263019 20 dih9 152.045578 21 oc10 1.23259755 22 occ10 118.903547 23 dih10 81.4860116 24 hc11 1.08274304 25 hcn11 108.67355 26 dih11 -96.4179306 27 hn12 0.994246822 28 hnc12 117.045496 29 dih12 8.18493637 30 cc13 1.52827051 31 ccn13 115.181714 32 dih13 25.7410298 33 hc14 1.07621964 34 hcc14 110.599964 35 dih14 -68.6570199 36 hc15 1.08386662 37 hcc15 108.905064 38 dih15 -188.380598 39 hc16 1.0816323 40 hcc16 112.569914 41 dih16 50.412259 42 nc17 1.34506938 43 ncc17 117.944565 44 dih17 -94.7211143 45 cn18 1.45441629 46 cnc18 123.151309 47 dih18 176.603548 48 hc19 1.08242943 49 hcn19 110.618826 50 dih19 120.39524 51 hn20 0.990376902 52 hnc20 119.024133 53 dih20 -1.86615169 54 hc21 1.07701237 55 hcn21 108.611247 56 dih21 0.79527919 57 hc22 1.08320516 58 hcn22 110.636695 Energy -492.625068 at iter 1kete( 3) iterNT= 2 Diag of Hessian 0.37849070000000 0.32933250000000 0.25610710000000 0.81764720000000 0.64987360000000 0.38101740000000 0.25813210000000 0.20277060000000 0.37970910000000 0.27353140000000 0.19320830000000 0.51718970000000 0.70036860000000 0.13245330000000 0.37201180000000 0.57820940000000 0.05296840000000 0.31170180000000 0.44813980000000 0.43348600000000 0.80859590000000 0.66096300000000 0.14868970000000 0.36964140000000 0.32036450000000 0.26858630000000 0.53073030000000 0.34156440000000 0.05065030000000 0.31649680000000 0.52791010000000 0.39253040000000 0.39465590000000 0.27382050000000 0.20699590000000 0.37231710000000 0.27530320000000 0.21580610000000 0.37746970000000 0.26403180000000 0.20530100000000 0.54794840000000 0.71607900000000 0.14870820000000 0.38840060000000 0.43555900000000 0.05287440000000 0.37326490000000 0.29788050000000 0.21010590000000 0.54759110000000 0.31787820000000 0.04049450000000 0.39334060000000 0.29344560000000 0.21820690000000 0.37144070000000 0.29825150000000 eigenvalues of H -0.00670538907 -0.002704691 0.012641112 0.0247236057 0.0280595008 0.05371791 0.0688618262 0.0763679777 0.0828854745 0.125718565 0.14154841 0.146372036 0.148688662 0.181589581 0.189424157 0.204973873 0.212240701 0.221395793 0.240742093 0.257161218 0.263996756 0.268827175 0.275907809 0.281972797 0.292660182 0.302424558 0.308443912 0.335413697 0.352093895 0.35464706 0.356600677 0.360622251 0.367494038 0.375463233 0.380723133 0.382023196 0.383795582 0.393311695 0.395247564 0.404222134 0.405232759 0.406697775 0.413225003 0.428548163 0.463375757 0.484446907 0.494516876 0.509441203 0.527545031 0.544201206 0.575432103 0.595650851 0.674570583 0.775692835 0.837799535 0.868746251 1.16167204 1.22985446 first 10 eigenvector componentes phi psi of H 1 0.0229985694 0.00473553761 2 -0.305654211 -0.0274667021 3 0.133762543 -0.0148219122 4 0.0217056571 0.00305086536 5 -0.0260841222 -0.0178284912 6 0.0186494791 -0.00307466253 7 0.0805581944 -0.00979812684 8 -0.0164002392 -0.00825194382 9 0.0419590188 0.0161276645 10 0.162313992 -0.00387510872 det of Hessian 1.02718676E-36 grad -0.00000320000000 0.00003070000000 0.00001220000000 -0.00006200000000 0.00024440000000 0.00003010000000 0.00007460000000 -0.00009720000000 0.00010550000000 -0.00014640000000 0.00033620000000 -0.00005210000000 -0.00003510000000 -0.00066010000000 -0.00023290000000 0.00044760000000 0.00065010000000 0.00002410000000 -0.00156310000000 -0.00059380000000 0.00008590000000 -0.00018380000000 0.00100430000000 0.00001180000000 -0.00030820000000 0.00008240000000 0.00004830000000 0.00018020000000 0.00005300000000 -0.00015380000000 0.00032630000000 -0.00155070000000 0.00014900000000 -0.00012760000000 -0.00009410000000 0.00001460000000 -0.00002600000000 0.00034860000000 -0.00016860000000 0.00011030000000 -0.00006970000000 0.00039400000000 -0.00147570000000 0.00261190000000 0.00005810000000 0.00094480000000 -0.00070030000000 -0.00003590000000 -0.00004630000000 0.00034360000000 0.00000860000000 0.00000790000000 0.00041210000000 0.00007070000000 -0.00009280000000 0.00025360000000 0.00040350000000 -0.00003460000000 gradcont 0.00001513553704 -0.00000243828871 -0.00005171489343 -0.00021185905551 0.00019309953230 0.00016342314359 -0.00012654020931 -0.00016606531536 -0.00004995532473 0.00004142969630 -0.00001094719450 -0.00033375084196 0.00014223915754 0.00019720544992 -0.00013099624308 0.00054460934211 0.00043922842521 -0.00051340880345 0.00050463160969 -0.00061345184604 -0.00013415045672 0.00012362270018 -0.00000904712536 0.00029115436241 -0.00047101526031 -0.00039517249254 0.00049092434043 -0.00002383981252 -0.00095775610226 0.00005412796527 -0.00020997025638 -0.00120256171366 0.00018399508517 0.00021509107479 0.00057112457601 0.00008225851447 -0.00003829481135 0.00064704229016 -0.00013822265523 -0.00001110380509 0.00066654672112 0.00028244259358 -0.00018174728191 -0.00016207714575 -0.00004787620681 -0.00006062181132 -0.00010857002486 0.00004842790061 -0.00006614286904 0.00003040032365 -0.00004537312141 0.00002546476244 0.00009438725355 0.00014692071523 -0.00002665750696 0.00017584484503 -0.00002991389672 0.00007299896584 full gradient norm 0.00145111455 projector by dyadic product print rgeq leave out rgrad 0.00000003611889 -0.00000034480154 0.00000007826654 0.00000019930203 0.00000064894337 -0.00000001236051 -0.00000010498180 -0.00000000673440 -0.00000024978334 -0.00000022615528 -0.00000030151495 -0.00000026724831 0.00000060700672 0.00000050704907 -0.00000000913896 -0.00000052019187 -0.00000008564925 -0.00000008861746 0.00000159090740 -0.00000016415709 0.00000033482261 0.00000011028193 -0.00000141993122 0.00000000736337 0.00000021858493 -0.00000009360692 -0.00000007723491 -0.00000014506620 0.00000007025886 -0.00000011177753 -0.00000060285723 0.00000099158237 -0.00000019056571 0.00000008957242 -0.00000036225117 0.00000033913710 -0.00000027559731 -0.00000029749577 0.00000000727905 -0.00000000228958 0.00000078157241 -0.00000047740758 -0.00000123647518 -0.00000129342732 -0.00000053408630 0.00000067602661 0.00000089565886 0.00000008125408 -0.00000039099136 -0.00000030619376 0.00000031772962 -0.00000049196932 -0.00000031318515 0.00000005387918 0.00000033440463 -0.00000024335960 -0.00000057606530 PES reduced grad norm 3.89513343E-06 tang from rgeq is -0.00013117320746 -0.00051282648911 0.00208834528496 0.00059679060422 0.00212626466478 0.00017374330160 -0.00067693410334 -0.00103787840863 0.00012678518602 -0.00202591011867 0.00171463767672 -0.00150135566924 0.00053053335127 -0.00370987271438 -0.00114857909127 -0.01261294561203 0.02269871599929 0.00080614432679 -0.01378940558972 0.12673827957826 0.00161555208414 -0.00692947016888 -0.16054063586181 0.00137298455997 0.00620740586842 0.12983396799232 0.00014146665151 0.00646021359765 0.04000235495498 -0.00194788453490 -0.01025006330212 0.12948710215591 -0.00061249563541 -0.00317409292311 -0.00928061473146 0.00045664202223 0.00722261052835 -0.01075088733478 0.00244149735606 -0.00724393460225 -0.01393374263117 -0.00202116795829 0.00735191163071 -0.15402246625571 0.00072535977245 -0.00031738032804 -0.00986816486042 -0.00017381304328 -0.00066280758162 0.00271003490478 -0.00054275274629 0.00171452101961 -0.00505715766145 -0.00013443236590 0.00066502715220 0.00189388730227 0.00067101784118 -0.00171956079475 test: rgeq*tang gives -1.26092104E-19 6.22516277E-19 1.90542708E-19 -3.14884498E-19 2.35496335E-18 -3.25637846E-19 1.2953516E-18 -3.79153123E-19 4.62691747E-19 4.66397517E-20 2.15771055E-18 -5.57771196E-19 -2.9423807E-18 -4.47445154E-18 -2.20567379E-18 5.12243175E-19 4.2393999E-18 -1.11179427E-17 1.64832612E-18 -4.51718436E-17 3.01543729E-19 -1.04015646E-18 -2.72820842E-17 -1.02773684E-17 -2.73302327E-17 -1.16656554E-17 1.97173388E-18 8.51612219E-19 1.42492118E-18 -4.42998231E-19 -3.56182648E-18 3.65892822E-17 5.99011112E-19 -6.91930627E-18 -1.52450049E-18 3.07234732E-19 -7.88010633E-18 7.53329927E-18 9.10136902E-19 2.1368656E-18 -8.30462865E-19 3.35255641E-18 -2.13079608E-17 4.21314188E-17 3.11708125E-19 9.55453165E-19 -8.4144253E-18 -3.25260652E-19 1.08420217E-19 1.92445886E-18 1.13947107E-18 -2.87991202E-18 4.96996582E-18 1.59242194E-19 -8.67361738E-19 8.80914265E-19 4.44861704E-18 tang * gmat * told 0.999822922 tcov is 0.00074624409440 0.00235022348455 0.00494114996479 0.00137692183786 0.00535729926404 -0.04148605086728 -0.08696726619959 0.05264842401568 -0.08396421758473 0.15181530705135 -0.36619115980261 0.03616664827465 0.05299276180651 0.40663224088064 0.07566040486753 -0.30370911795226 -0.65568868859157 0.22117532178279 2.26379108329308 0.88827320962488 -0.03433893090305 0.02309617361233 -0.93845947066927 -0.08347802809611 0.04674676533712 0.02151700935848 -0.01200510357383 -0.05419292376031 -0.35700324935413 0.06953612574391 -1.47964909252098 1.24306929850488 -0.04793302364410 0.09095845912733 0.17468046134129 -0.06337426475136 0.15527856707703 -0.30479785554668 0.13036151981972 -0.16627107400833 -0.10042342374430 -0.06057217431180 1.83952859880550 -3.90081687330267 0.07186903590323 -0.91986863487077 0.42111758212648 0.12534865331913 0.05189161071845 -0.59683501557453 0.02001385650182 0.12839775048987 -0.70728890743731 -0.02030722626058 0.07398255208339 -0.34720811875779 -0.24852299698939 0.06498685098086 detK is 5.40026209E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 3 |rgnorm| 3.89513343E-06 pred-step length 0.351111 pred-step by tangent would be -0.00004605635604 -0.00018005902142 0.00073324100135 0.00020953974584 0.00074655491271 0.00006100318437 -0.00023767900996 -0.00036441052593 0.00004451567345 -0.00071131932768 0.00060202814931 -0.00052714249038 0.00018627609550 -0.00130257711862 -0.00040327875331 -0.00442854394679 0.00796976887323 0.00028304614072 -0.00484161198601 0.04449920408100 0.00056723810781 -0.00243301320047 -0.05636758319808 0.00048206998184 0.00217948848187 0.04558613433575 0.00004967049748 0.00226825205648 0.01404526685060 -0.00068392368693 -0.00359890997607 0.04546434592507 -0.00021505395505 -0.00111445894033 -0.00325852591898 0.00016033203707 0.00253593800522 -0.00377475480300 0.00085723657818 -0.00254342512213 -0.00489229030897 -0.00070965430300 0.00258133704457 -0.05407898214951 0.00025468179507 -0.00011143572436 -0.00346482123231 -0.00006102767144 -0.00023271903279 0.00095152306545 -0.00019056645950 0.00060198718972 -0.00177562368367 -0.00004720068243 0.00023349834844 0.00066496466459 0.00023560174523 -0.00060375671021 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.0853353371 Ag is ... -0.00000425300320 -0.00001665757914 0.00006774541711 0.00001935311550 0.00006898681981 0.00000563339087 -0.00002194500817 -0.00003369090983 0.00000410238702 -0.00006573341301 0.00005558044187 -0.00004868073290 0.00001722529215 -0.00012029399145 -0.00003725491076 -0.00040911391747 0.00073620296106 0.00002614385312 -0.00044704022632 0.00411061484094 0.00005237224992 -0.00022457484728 -0.00520485493811 0.00004452045640 0.00020133820255 0.00421107237783 0.00000458018749 0.00020946077883 0.00129744484526 -0.00006315251735 -0.00033244569184 0.00419981987815 -0.00001987804493 -0.00010291100317 -0.00030113499942 0.00001483105348 0.00023417167515 -0.00034880981116 0.00007917533205 -0.00023489333775 -0.00045189979148 -0.00006552938885 0.00023823953109 -0.00499345202895 0.00002347779585 -0.00001018883494 -0.00031974966293 -0.00000563099818 -0.00002152286342 0.00008786180365 -0.00001758719946 0.00005551222391 -0.00016399559150 -0.00000434790828 0.00002159613646 0.00006140110959 0.00002173870664 -0.00005574692584 tang*gmat*Ag 0.032423936 pred-step length set to 0.351111 pred-step by Branin used -0.00004605474769 -0.00018038091396 0.00073359881145 0.00020957022824 0.00074704166239 0.00006100263340 -0.00023763720992 -0.00036483075104 0.00004442376137 -0.00071181130348 0.00060186722337 -0.00052715193614 0.00018652854148 -0.00130263467124 -0.00040342445912 -0.00443019611358 0.00797216461629 0.00028310549102 -0.00484089098085 0.04451285843614 0.00056712648521 -0.00243186695233 -0.05636212099781 0.00048210130354 0.00218024292104 0.04560068891680 0.00004959774764 0.00226820034391 0.01404971785493 -0.00068386340574 -0.00359997435695 0.04547883830698 -0.00021525456273 -0.00111439847636 -0.00326091840707 0.00016060190744 0.00253578869072 -0.00377717746521 0.00085737060840 -0.00254360340134 -0.00489351404204 -0.00070960197493 0.00257983852330 -0.05407288979220 0.00025423539873 -0.00011033244054 -0.00346249211660 -0.00006097672352 -0.00023306590612 0.00095143431806 -0.00019044754862 0.00060112850750 -0.00177586877657 -0.00004708245194 0.00023385936221 0.00066489783275 0.00023540322036 -0.00060367003822 along NT |Ag| = 0.0324239363 at node 3 ketten-point nach predictor phi & psi is { 154.595977, -97.8192627 }, smallest SVD of gmat(i,j) is 0.00726510576 Product of SVD of gmat(i,i) is 3.60580978E-14 vector of singular values 2.6604711628 2.1666728410 1.6570570756 0.7955050071 0.3266118975 7.4883254717 5.3243826535 4.4227437425 4.2175588695 3.8393306219 3.7176261520 3.4060441200 3.1834771784 3.0503496510 2.9105133481 2.8094745537 2.7763273229 2.6744854802 2.3677784441 2.0742421139 1.8948178921 1.7278082389 1.5310596762 1.4613749978 1.1473362306 0.9303074580 0.9062033188 0.8705831911 0.6993827736 0.6569292703 0.6368043138 0.5663984696 0.5068184449 0.4721350387 0.4485893406 0.4168649778 0.4114553187 0.3118419438 0.2987518166 0.2664704491 0.2573425627 0.2338397120 0.2452656564 0.2484732992 0.2512335586 0.2010201967 0.1943662568 0.1564777877 0.1676220458 0.1253138293 0.0982908241 0.0900104998 0.0736869483 0.0551241324 0.0343185488 0.0251829028 0.0111252231 0.0072651058 4 1.08237392974244 1.50806481193564 108.99332308690568 1.22923796797809 120.52049940532046 1.08141484874097 108.64727200563492 -52.73797886409000 1.08076640941428 113.43218540290134 -174.15683739305791 1.35596160125599 115.40324383837820 -116.22264469785443 1.46934903401727 128.30235724770304 178.20533870275665 1.53024820890324 103.98565590878997 154.59597675665589 1.23289766228056 118.76421113391707 78.25669987062015 1.08299816171042 108.79846911844236 -93.80520354649209 0.99427306780529 117.17545407229477 8.98992591398095 1.52790862530217 114.97545057823709 28.34677526353975 1.07610573227655 110.53611322907631 -68.84385674593672 1.08395160852610 109.05035424321140 -188.59701468048951 1.08208600361630 112.42417615933188 50.13188131501666 1.34469387367955 118.09237872078560 -97.81926271026197 1.45455082620516 123.14498758140199 176.40516177224785 1.08239715977765 110.60547263243808 120.44975330063136 0.99027612158132 119.05857467069906 -1.96790147406340 1.07698745120502 108.62464574747594 0.83337502991863 1.08332972572459 110.60210703709750 smallest SVD of gmat(i,j) is 0.00726510576 Product of SVD of gmat(i,i) is 3.60580978E-14 vector of singular values 2.6604711628 2.1666728410 1.6570570756 0.7955050071 0.3266118975 7.4883254717 5.3243826535 4.4227437425 4.2175588695 3.8393306219 3.7176261520 3.4060441200 3.1834771784 3.0503496510 2.9105133481 2.8094745537 2.7763273229 2.6744854802 2.3677784441 2.0742421139 1.8948178921 1.7278082389 1.5310596762 1.4613749978 1.1473362306 0.9303074580 0.9062033188 0.8705831911 0.6993827736 0.6569292703 0.6368043138 0.5663984696 0.5068184449 0.4721350387 0.4485893406 0.4168649778 0.4114553187 0.3118419438 0.2987518166 0.2664704491 0.2573425627 0.2338397120 0.2452656564 0.2484732992 0.2512335586 0.2010201967 0.1943662568 0.1564777877 0.1676220458 0.1253138293 0.0982908241 0.0900104998 0.0736869483 0.0551241324 0.0343185488 0.0251829028 0.0111252231 0.0072651058 kette( 4) angstroem,degree in Vri2 1 ch2 1.08237393 2 cc3 1.50806481 3 cch3 108.993323 4 oc4 1.22923797 5 occ4 120.520499 6 hc5 1.08141485 7 hcc5 108.647272 8 dih5 -52.7379789 9 hc6 1.08076641 10 hcc6 113.432185 11 dih6 -174.156837 12 nc7 1.3559616 13 ncc7 115.403244 14 dih7 -116.222645 15 cn8 1.46934903 16 cnc8 128.302357 17 dih8 178.205339 18 cc9 1.53024821 19 ccn9 103.985656 20 dih9 154.595977 21 oc10 1.23289766 22 occ10 118.764211 23 dih10 78.2566999 24 hc11 1.08299816 25 hcn11 108.798469 26 dih11 -93.8052035 27 hn12 0.994273068 28 hnc12 117.175454 29 dih12 8.98992591 30 cc13 1.52790863 31 ccn13 114.975451 32 dih13 28.3467753 33 hc14 1.07610573 34 hcc14 110.536113 35 dih14 -68.8438567 36 hc15 1.08395161 37 hcc15 109.050354 38 dih15 -188.597015 39 hc16 1.082086 40 hcc16 112.424176 41 dih16 50.1318813 42 nc17 1.34469387 43 ncc17 118.092379 44 dih17 -97.8192627 45 cn18 1.45455083 46 cnc18 123.144988 47 dih18 176.405162 48 hc19 1.08239716 49 hcn19 110.605473 50 dih19 120.449753 51 hn20 0.990276122 52 hnc20 119.058575 53 dih20 -1.96790147 54 hc21 1.07698745 55 hcn21 108.624646 56 dih21 0.83337503 57 hc22 1.08332973 58 hcn22 110.602107 Energy -492.625383 at iter 1kete( 4) iterNT= 1 Diag of Hessian 0.37853600000000 0.32946950000000 0.25605670000000 0.81749040000000 0.64883190000000 0.38093600000000 0.25806990000000 0.20278420000000 0.37968190000000 0.27357190000000 0.19346920000000 0.51785870000000 0.69869810000000 0.13326540000000 0.37275470000000 0.57519420000000 0.05461460000000 0.31215550000000 0.46024800000000 0.43512890000000 0.80668580000000 0.66192100000000 0.15156840000000 0.36905230000000 0.31863680000000 0.26749040000000 0.53082370000000 0.34192540000000 0.05056780000000 0.31697710000000 0.52660590000000 0.39728710000000 0.39512390000000 0.27402570000000 0.20768080000000 0.37212800000000 0.27445050000000 0.21590020000000 0.37631220000000 0.26302870000000 0.20671080000000 0.54878150000000 0.72066460000000 0.14837820000000 0.38814550000000 0.43593990000000 0.05338080000000 0.37335730000000 0.29783990000000 0.21014050000000 0.54799840000000 0.31817020000000 0.04089660000000 0.39342650000000 0.29335400000000 0.21811760000000 0.37120530000000 0.29847350000000 eigenvalues of H -0.00576858815 -0.00209036892 0.0127201769 0.0249076767 0.0281916608 0.05436731 0.0692303064 0.0763684767 0.0829164365 0.125916091 0.141515158 0.146621261 0.148695688 0.181658065 0.189580952 0.205298231 0.212487714 0.221368426 0.240683994 0.25836733 0.264232861 0.269108986 0.275884494 0.281952102 0.295201744 0.301014042 0.309805494 0.336677839 0.351683635 0.354665202 0.356650034 0.36109852 0.367620053 0.375543854 0.380767041 0.381959258 0.383864619 0.393306171 0.395331421 0.403714474 0.405580109 0.406724065 0.413242623 0.428647259 0.463819228 0.485477245 0.494418342 0.509391812 0.527835613 0.544489484 0.575160575 0.595731922 0.673591122 0.779025908 0.837250635 0.87436768 1.16302598 1.23109106 first 10 eigenvector componentes phi psi of H 1 0.0284560702 -0.00500789937 2 -0.364400158 0.028439691 3 0.163632725 0.0159714204 4 0.0276732082 -0.00432897047 5 -0.0353708272 0.0159612276 6 0.0232171548 0.00340295074 7 0.111101144 0.0106298769 8 -0.0146586259 0.00880217654 9 0.0507012557 -0.0173583057 10 0.18502563 0.0038147944 det of Hessian 7.37521434E-37 grad -0.00001110000000 0.00004130000000 0.00002000000000 -0.00009870000000 0.00022190000000 0.00003530000000 0.00009220000000 -0.00012090000000 0.00013670000000 -0.00018060000000 0.00040910000000 -0.00005360000000 -0.00016970000000 -0.00079370000000 -0.00024220000000 0.00077580000000 0.00083860000000 0.00002060000000 -0.00205010000000 -0.00062500000000 0.00008010000000 -0.00024760000000 0.00117530000000 0.00000620000000 -0.00036160000000 0.00008030000000 0.00006650000000 0.00022140000000 0.00006510000000 -0.00018710000000 0.00045820000000 -0.00197430000000 0.00015200000000 -0.00012610000000 -0.00009250000000 0.00001310000000 -0.00006910000000 0.00036880000000 -0.00019810000000 0.00017530000000 -0.00015910000000 0.00044410000000 -0.00169860000000 0.00330220000000 0.00006730000000 0.00112970000000 -0.00089460000000 -0.00005200000000 -0.00005880000000 0.00042040000000 -0.00001450000000 0.00001240000000 0.00048380000000 0.00008250000000 -0.00010740000000 0.00031960000000 0.00051310000000 -0.00006780000000 gradcont -0.00001000216508 0.00004480050021 -0.00004861709575 -0.00028279988913 0.00018052094111 0.00019946525395 -0.00015807690353 -0.00017133423295 -0.00007845425962 0.00007729325896 -0.00001812694661 -0.00034140596138 0.00016351510377 0.00020172192442 -0.00011243600268 0.00064865676932 0.00050114483350 -0.00059133259072 0.00057121114235 -0.00068064703283 -0.00019291963285 0.00015824804875 -0.00007346632312 0.00033185415654 -0.00059008642376 -0.00047576377931 0.00058779555177 -0.00004052902369 -0.00111326039730 -0.00000099905490 -0.00021941417352 -0.00140980828317 0.00016224541387 0.00028516449860 0.00070681248495 0.00007204002674 -0.00004691242131 0.00071521373175 -0.00010074569857 -0.00002152593945 0.00077081561449 0.00034266945101 -0.00023166973428 -0.00015511044773 -0.00005816039498 -0.00007475921714 -0.00010587904687 0.00005611239909 -0.00006720786381 -0.00001248341877 -0.00006696983847 0.00003166482527 0.00001870655551 0.00014729399981 -0.00002302534590 0.00013467309172 -0.00004345629202 0.00005935387463 full gradient norm 0.00170661115 projector by dyadic product print rgeq leave out rgrad -0.00000723030071 0.00000417712211 0.00000550502471 -0.00002432306798 -0.00006957362073 -0.00000070787979 0.00000286897582 -0.00000467784520 0.00001024609794 -0.00000580765093 0.00000671686247 0.00000838077669 -0.00012700213162 -0.00000375664084 0.00003628717229 0.00023994503119 0.00006111838430 -0.00000832436245 -0.00017906760156 0.00008486026040 -0.00002221747262 -0.00002768302198 -0.00002732383208 -0.00000790144655 0.00000720201831 -0.00001834453771 0.00000865127509 0.00000574625001 0.00000180746084 -0.00000332207802 0.00006729478407 -0.00011881198682 -0.00002639969586 0.00002658915146 0.00001959010302 -0.00000395291210 -0.00003833917009 -0.00004840605344 0.00000351789157 0.00004340228369 -0.00007481926133 -0.00002760978405 0.00006453993532 0.00017738503316 -0.00000281370400 0.00000073163058 -0.00005612142946 -0.00000897419100 -0.00000390274065 0.00000916246580 -0.00002440380665 0.00000236501711 -0.00000935710043 -0.00000197750304 0.00000396863366 0.00001605816455 0.00002991229434 PES reduced grad norm 0.000447044528 tang from rgeq is -0.00011340811226 -0.00056178954930 0.00184864628001 0.00069029215462 0.00207908778075 0.00014745641065 -0.00045761819202 -0.00106360727081 0.00011258665070 -0.00197580235265 0.00129232665750 -0.00157903418553 0.00069261209818 -0.00309192874695 -0.00170337144374 -0.01308319681875 0.01807332349575 0.00088540669051 -0.01006476628195 0.12555995821312 0.00157697811000 -0.00609071303330 -0.15461168266134 0.00153188082252 0.00539073200781 0.12974087368551 0.00005198074722 0.00633324048512 0.03689992538452 -0.00175402908086 -0.01046208936423 0.12772297700839 -0.00046621088752 -0.00359710923212 0.00413643855867 0.00049547282652 0.00714454892446 0.00358539210124 0.00227460965900 -0.00751803696388 0.00095318108650 -0.00203443112985 0.00710203122559 -0.15287080208251 0.00070152573142 -0.00053733850071 -0.00403244100627 -0.00018619263780 -0.00064438223465 0.00238529402478 -0.00050586484811 0.00177630087870 0.00109411316526 -0.00016275393233 0.00061862909970 0.00159853976090 0.00058905658277 -0.00166504256678 test: rgeq*tang gives -2.20327828E-20 -4.79897104E-20 -1.51986166E-19 -6.44274436E-19 1.69406589E-19 4.61689205E-19 6.72332402E-20 -9.54182615E-19 1.15831756E-18 -1.60946848E-18 1.87681325E-18 -2.56195703E-18 7.34033458E-19 -1.68877194E-18 -1.07319074E-18 -4.28196331E-18 2.40070313E-18 -1.02948384E-17 -6.41627458E-18 -5.74627151E-17 5.73102492E-18 -6.42389787E-18 -1.69625759E-17 1.0371389E-18 -1.25021004E-17 3.23655524E-17 -1.61339924E-17 2.32097615E-18 1.71432851E-18 -6.35031188E-18 1.93530088E-17 3.2584934E-17 -2.42825817E-18 -6.49541922E-18 -3.8218656E-18 1.67686054E-18 2.17491591E-18 2.01593841E-19 -7.64658993E-19 2.55459843E-18 7.07113692E-18 6.00207546E-18 -4.17079023E-17 4.00392474E-17 9.08019319E-19 1.34508832E-17 -5.4193168E-18 -6.33580645E-19 0. 2.50721752E-18 2.60272049E-18 -2.26327204E-18 2.15336951E-18 5.89534931E-19 -1.6737371E-18 9.62229428E-19 2.02271468E-18 tang * gmat * told 0.999722478 tcov is 0.00066258057507 0.00215354709157 0.00446326200012 0.00136855057718 0.00510972092977 -0.04327820064536 -0.08822555178137 0.10312452811689 -0.10360985462525 0.18096802198442 -0.40052438561209 0.10182170133457 0.29899038624832 0.38656437237955 0.10665017439286 -0.64207803652140 -0.80394743309625 0.24587820019439 2.64564739768930 0.88093583524309 -0.03461644605615 0.05499496816125 -0.93734872479281 -0.09220738486280 0.04190930940252 -0.00038295757685 -0.01101365283503 -0.07035639391643 -0.36796869092231 0.05602853964962 -1.45052026200721 1.30586749866248 -0.05194512143505 0.07959275289941 0.20935452462368 -0.06329065816653 0.14379078194789 -0.26705289360069 0.13131641203815 -0.16295268150359 -0.05500274092774 -0.03578049046548 1.76917412024946 -3.93763086832843 0.07029711060600 -0.84943742933291 0.67272364315132 0.13625815363114 0.02902126352182 -0.57072188352978 0.02438398863433 0.13407220190560 -0.67331963610001 -0.03050002872553 0.09654937986766 -0.31839767178909 -0.30671646217144 0.09647652170202 detK is 4.84521693E-35 dstep by linsolve dstep norm Chartesian whould be 0.00479119276 dstep norm by gmat whould be 0.0140119628 dstep is 0.00001786516327 -0.00003192761535 -0.00004108874135 0.00003085217470 -0.00006289100570 0.00000393775135 -0.00000483041033 0.00004338078581 -0.00001353051211 0.00002333356327 0.00003248169603 0.00002114303602 0.00013378906650 0.00002101681843 -0.00005819362663 -0.00027204501395 -0.00056870790568 0.00005081617197 0.00048467794595 0.00002189136182 -0.00001385125404 0.00022416178037 0.00097182803815 0.00003540713259 -0.00016589465687 0.00015620264058 -0.00001789651261 0.00008370858154 -0.00039480045797 0.00003623922544 0.00004399372017 -0.00014626392627 0.00003175449757 -0.00010693193394 0.00225549363263 0.00001139034887 -0.00001208666007 0.00246563056956 -0.00002975173705 0.00001697451436 0.00251597872312 0.00009391751538 -0.00022460709229 0.00002504546822 -0.00001269590576 0.00007848470617 0.00124370164637 0.00002359161512 -0.00003287849314 -0.00002832135806 0.00002470735967 -0.00003191253818 0.00137871612817 0.00002243918084 -0.00002957684175 -0.00000310632172 -0.00003837481256 0.00013776513932 dstep phi & psi is 0.00002189136182 0.00002504546822 point nach dstep addition in Bohr/radian 2.04540870273242 2.84979830575659 1.90225124707925 2.32295457364016 2.10341662347068 2.04358237441266 1.89624777470879 -0.92040798410958 2.04233953308625 1.97978843124056 -3.03957772212727 2.56241788883030 2.01430034592558 -2.02844678282141 2.77660980325054 2.23902650968205 3.10970117299581 2.89180160551525 1.81537673434141 2.69823067520077 2.32982569198880 2.07305066354406 1.36680889194521 2.04660587247430 1.89872559787981 -1.63705344206674 1.87888639621610 2.04518116882041 0.15650900503593 2.88736585513701 2.00674414972979 0.49459829291291 2.03357741239960 1.92911217132627 -1.19929646704761 2.04838360952751 1.90327563060657 -3.28917320953882 2.04481698416435 1.96218899213711 0.87748236111137 2.54119773846015 2.06087620713146 -1.70724314747404 2.74869073360739 2.14936395868000 3.08009456823542 2.04545832760039 1.93039677471357 2.10221644066811 1.87137586437426 2.07793220210037 -0.03296764368303 2.03523430482129 1.89582812557815 0.01454203174160 2.04715865587595 1.93050867762650 ketten-point nach dstep addition phi & psi { 154.597231, -97.8178277 }, Nr j in vri2 is = 4 hypo |dstep| 0.0140119628 rg 0.000447044528 smallest SVD of gmat(i,j) is 0.00726638306 Product of SVD of gmat(i,i) is 3.59948932E-14 vector of singular values 2.6604086096 2.1666787824 1.6571142730 0.7954749726 0.3266044615 7.4869004653 5.3240199930 4.4221606169 4.2179007580 3.8397038130 3.7173953568 3.4060899098 3.1834818519 3.0502913231 2.9106097513 2.8094784042 2.7763122625 2.6741991402 2.3678268337 2.0742117762 1.8947941850 1.7276064053 1.5308913227 1.4614431713 1.1473484671 0.9302734242 0.9062321532 0.8706784765 0.6993754962 0.6569357363 0.6368300957 0.5663708132 0.5068403769 0.4721092698 0.4486024460 0.4168618622 0.4113945845 0.3118459675 0.2987798657 0.2664566044 0.2573456813 0.2338146817 0.2451902360 0.2511433189 0.2484446764 0.2010293228 0.1943609177 0.1564276590 0.1676103428 0.1253363649 0.0982773930 0.0900079639 0.0736944594 0.0551535890 0.0342995777 0.0251736812 0.0111269250 0.0072663831 4 1.08238338357719 1.50804791657371 108.99096887542258 1.22925429424149 120.51689601609641 1.08141693250869 108.64699524350755 -52.73549332813162 1.08075924937753 113.43352231760814 -174.15497632894957 1.35597278966584 115.41090938729293 -116.22144052285032 1.46931823928446 128.28677021644523 178.17275413973300 1.53027509965621 104.01342590973115 154.59723103930565 1.23289033251454 118.77705465795997 78.31238151604974 1.08301689835309 108.78896405468635 -93.79625379436852 0.99426359738119 117.18025022076311 8.96730551381445 1.52792780226930 114.97797123274768 28.33839495780432 1.07612253602852 110.52998648051917 -68.71462647906719 1.08395763603754 109.04966172859568 -188.45574445392086 1.08207025967927 112.42514872737166 50.27603627831275 1.34474357267513 118.07950968224890 -97.81782771062610 1.45454410782295 123.14948442385641 176.47642062811019 1.08240964391941 110.60358883352991 120.44813060633210 0.99028919614951 119.05674621693355 -1.88890685816097 1.07699932550498 108.62295111925914 0.83319705079296 1.08330941865373 110.61000039820544 smallest SVD of gmat(i,j) is 0.00726638306 Product of SVD of gmat(i,i) is 3.59948932E-14 vector of singular values 2.6604086096 2.1666787824 1.6571142730 0.7954749726 0.3266044615 7.4869004653 5.3240199930 4.4221606169 4.2179007580 3.8397038130 3.7173953568 3.4060899098 3.1834818519 3.0502913231 2.9106097513 2.8094784042 2.7763122625 2.6741991402 2.3678268337 2.0742117762 1.8947941850 1.7276064053 1.5308913227 1.4614431713 1.1473484671 0.9302734242 0.9062321532 0.8706784765 0.6993754962 0.6569357363 0.6368300957 0.5663708132 0.5068403769 0.4721092698 0.4486024460 0.4168618622 0.4113945845 0.3118459675 0.2987798657 0.2664566044 0.2573456813 0.2338146817 0.2451902360 0.2511433189 0.2484446764 0.2010293228 0.1943609177 0.1564276590 0.1676103428 0.1253363649 0.0982773930 0.0900079639 0.0736944594 0.0551535890 0.0342995777 0.0251736812 0.0111269250 0.0072663831 kette( 4) angstroem,degree in Vri2 1 ch2 1.08238338 2 cc3 1.50804792 3 cch3 108.990969 4 oc4 1.22925429 5 occ4 120.516896 6 hc5 1.08141693 7 hcc5 108.646995 8 dih5 -52.7354933 9 hc6 1.08075925 10 hcc6 113.433522 11 dih6 -174.154976 12 nc7 1.35597279 13 ncc7 115.410909 14 dih7 -116.221441 15 cn8 1.46931824 16 cnc8 128.28677 17 dih8 178.172754 18 cc9 1.5302751 19 ccn9 104.013426 20 dih9 154.597231 21 oc10 1.23289033 22 occ10 118.777055 23 dih10 78.3123815 24 hc11 1.0830169 25 hcn11 108.788964 26 dih11 -93.7962538 27 hn12 0.994263597 28 hnc12 117.18025 29 dih12 8.96730551 30 cc13 1.5279278 31 ccn13 114.977971 32 dih13 28.338395 33 hc14 1.07612254 34 hcc14 110.529986 35 dih14 -68.7146265 36 hc15 1.08395764 37 hcc15 109.049662 38 dih15 -188.455744 39 hc16 1.08207026 40 hcc16 112.425149 41 dih16 50.2760363 42 nc17 1.34474357 43 ncc17 118.07951 44 dih17 -97.8178277 45 cn18 1.45454411 46 cnc18 123.149484 47 dih18 176.476421 48 hc19 1.08240964 49 hcn19 110.603589 50 dih19 120.448131 51 hn20 0.990289196 52 hnc20 119.056746 53 dih20 -1.88890686 54 hc21 1.07699933 55 hcn21 108.622951 56 dih21 0.833197051 57 hc22 1.08330942 58 hcn22 110.61 Energy -492.625382 at iter 1kete( 4) iterNT= 2 Diag of Hessian 0.37851570000000 0.32948920000000 0.25607400000000 0.81739270000000 0.64929630000000 0.38093180000000 0.25808020000000 0.20279230000000 0.37969790000000 0.27354410000000 0.19345150000000 0.51785890000000 0.69898020000000 0.13325850000000 0.37286320000000 0.57645020000000 0.05450170000000 0.31213630000000 0.45975040000000 0.43568710000000 0.80670610000000 0.66176240000000 0.15144830000000 0.36900800000000 0.31875790000000 0.26750640000000 0.53085820000000 0.34181740000000 0.05052390000000 0.31692810000000 0.52732440000000 0.39773970000000 0.39510190000000 0.27412320000000 0.20779890000000 0.37211870000000 0.27443770000000 0.21590390000000 0.37633370000000 0.26301210000000 0.20667930000000 0.54861290000000 0.72124810000000 0.14830830000000 0.38815230000000 0.43585400000000 0.05335250000000 0.37332820000000 0.29786290000000 0.21015900000000 0.54796150000000 0.31822610000000 0.04091120000000 0.39339710000000 0.29337530000000 0.21813080000000 0.37124910000000 0.29842810000000 eigenvalues of H -0.00581586018 -0.00211662484 0.0127361889 0.0248972565 0.028193346 0.0543333979 0.0691236892 0.0763613166 0.0829255102 0.125926019 0.141501658 0.146615625 0.148715439 0.181650747 0.189598846 0.205292462 0.212487892 0.221335172 0.240697307 0.258377412 0.264250587 0.269111319 0.275908223 0.281938794 0.29520342 0.301062439 0.309833341 0.336647314 0.351679091 0.35466733 0.356647178 0.361117235 0.367637761 0.375505608 0.380749672 0.381957149 0.383867512 0.393296368 0.395319266 0.403713148 0.405578702 0.406724088 0.413243556 0.428605537 0.463758367 0.4854172 0.494410998 0.509291257 0.527864449 0.544441896 0.57520796 0.595681453 0.674097463 0.779148864 0.837263321 0.874759101 1.16377478 1.23298126 first 10 eigenvector componentes phi psi of H 1 0.0284638516 -0.00501926981 2 -0.364084933 0.0284623562 3 0.163573467 0.0159996615 4 0.0276308736 -0.00437240055 5 -0.0351243765 0.0159633633 6 0.0232144492 0.00341041027 7 0.110979199 0.0106360414 8 -0.0146595866 0.00882863713 9 0.0506372763 -0.0173891928 10 0.185018384 0.00379700053 det of Hessian 7.54342976E-37 grad -0.00000400000000 0.00003790000000 0.00001500000000 -0.00007640000000 0.00030170000000 0.00003720000000 0.00009200000000 -0.00012000000000 0.00013030000000 -0.00018070000000 0.00041520000000 -0.00006410000000 -0.00004290000000 -0.00081500000000 -0.00028750000000 0.00055150000000 0.00080280000000 0.00002970000000 -0.00192960000000 -0.00073290000000 0.00010610000000 -0.00022710000000 0.00124000000000 0.00001460000000 -0.00038060000000 0.00010170000000 0.00005970000000 0.00022250000000 0.00006530000000 -0.00018980000000 0.00040290000000 -0.00191480000000 0.00018410000000 -0.00015760000000 -0.00011620000000 0.00001810000000 -0.00003210000000 0.00043040000000 -0.00020820000000 0.00013620000000 -0.00008610000000 0.00048660000000 -0.00182170000000 0.00322520000000 0.00007180000000 0.00116660000000 -0.00086470000000 -0.00004420000000 -0.00005710000000 0.00042430000000 0.00001070000000 0.00000980000000 0.00050890000000 0.00008730000000 -0.00011460000000 0.00031310000000 0.00049830000000 -0.00004250000000 gradcont 0.00001857263108 -0.00000292430778 -0.00006387699574 -0.00026125998550 0.00023837120317 0.00020150865656 -0.00015331004903 -0.00019973856815 -0.00006154795379 0.00004976734089 -0.00000979463229 -0.00036711353753 0.00017078501128 0.00022710016795 -0.00013962630158 0.00062326453083 0.00052611111784 -0.00059257478172 0.00054664456792 -0.00068762066147 -0.00020563690072 0.00019749920112 -0.00003983931894 0.00038068260155 -0.00061427897989 -0.00051382894415 0.00055508699721 -0.00003153023747 -0.00115160787462 -0.00001091055647 -0.00019952181705 -0.00144151630021 0.00022823297851 0.00026093262043 0.00068123054944 0.00010310145838 -0.00004452783947 0.00077746291124 -0.00017300684053 -0.00001138229666 0.00079739497297 0.00038943516142 -0.00026498989264 -0.00025942918504 -0.00006149371427 -0.00008143600969 -0.00011511111191 0.00005968660400 -0.00008013675517 0.00004387505012 -0.00005349545531 0.00003777352671 0.00013927347131 0.00018147644909 -0.00003357386617 0.00022289342770 -0.00006753427257 0.00009272345832 full gradient norm 0.00175042411 projector by dyadic product print rgeq leave out rgrad -0.00000000474118 -0.00000042739821 0.00000003470847 0.00000039022893 0.00000076897941 0.00000002377806 -0.00000022953421 -0.00000000680277 -0.00000025693243 -0.00000023619040 -0.00000023920147 -0.00000010814256 0.00000118327957 0.00000057453016 0.00000002320285 -0.00000174177278 0.00000009155758 -0.00000016286681 0.00000214149966 -0.00000000701263 0.00000046264804 -0.00000004740953 -0.00000164518308 0.00000004100598 0.00000016848083 -0.00000014524189 -0.00000002573361 -0.00000015103414 -0.00000004618246 -0.00000005906397 -0.00000068885750 0.00000089274811 -0.00000008820342 0.00000004343293 -0.00000047292660 0.00000049377467 -0.00000034107816 -0.00000034307426 -0.00000004024363 0.00000002261872 0.00000091538287 -0.00000041527905 -0.00000135173366 -0.00000100535873 -0.00000058867260 0.00000100016708 0.00000098455609 0.00000022186083 -0.00000042149770 -0.00000028089539 0.00000047484606 -0.00000056058644 -0.00000025849322 0.00000008146838 0.00000038219464 -0.00000029081083 -0.00000056562302 PES reduced grad norm 4.81447043E-06 tang from rgeq is -0.00011636666760 -0.00055791535788 0.00187599873317 0.00069820979821 0.00205243228404 0.00015017330230 -0.00048771853265 -0.00106216633511 0.00011433857856 -0.00197857068915 0.00133277681458 -0.00159124408011 0.00068774771241 -0.00316061451342 -0.00169662575449 -0.01294569256567 0.01885823580866 0.00089109714146 -0.01016557734443 0.12431065346379 0.00157915513772 -0.00611084491470 -0.15548492707647 0.00153351491038 0.00534538783278 0.12842632468478 0.00005718563331 0.00638462703350 0.03688200882840 -0.00176845584678 -0.01040362924415 0.12639770363353 -0.00046075579325 -0.00362467004883 0.00425967067263 0.00049450702601 0.00711495964262 0.00375290918894 0.00226950543162 -0.00747821182271 0.00103522562583 -0.00203693050574 0.00708861277503 -0.15361581262608 0.00069799238718 -0.00051422079838 -0.00430661321599 -0.00018632955286 -0.00064714313612 0.00242571840399 -0.00051162768733 0.00175914171881 0.00095180654906 -0.00016052359949 0.00062785174162 0.00163487742899 0.00059800087969 -0.00167242733690 test: rgeq*tang gives -2.72192052E-20 -7.20242703E-20 -1.33144315E-18 3.52577464E-20 -4.31775045E-19 -1.02489332E-19 4.19215134E-19 -3.63271255E-19 -5.77782349E-19 2.60356752E-19 1.47584903E-18 1.6281032E-18 2.27931272E-18 2.13918171E-18 -3.23990102E-18 1.26354022E-17 -1.11363657E-18 5.03561087E-18 -1.31239285E-17 3.95966727E-17 -9.41223011E-18 2.29037709E-18 5.0055412E-18 -7.35304008E-18 1.13689821E-17 -1.40879579E-17 -2.5204405E-17 4.62543517E-18 -2.27904802E-19 2.93830435E-18 -1.59644535E-17 -2.92141664E-18 2.43879314E-18 3.74086807E-18 -1.72847661E-19 3.49559909E-19 3.14905674E-18 -1.87236633E-18 -1.33672387E-18 1.94404649E-18 -8.51638689E-19 -5.98682887E-18 4.15384957E-18 -8.02817827E-18 -6.77626358E-19 -3.56092651E-18 4.05051155E-18 1.35525272E-20 6.50521303E-19 2.91379334E-18 -7.88799432E-19 2.64613093E-18 -3.32100443E-18 -1.18584613E-19 3.38813179E-19 -2.16840434E-18 1.34508832E-18 tang * gmat * told 1.0003511 tcov is 0.00066949779606 0.00215937069234 0.00449697006696 0.00136779314440 0.00508374717607 -0.04341253260408 -0.08742470955315 0.10135423345558 -0.10247353486979 0.17906336095972 -0.39848213524312 0.09915493438850 0.28924652127398 0.38500046559054 0.10461781921838 -0.62859657109210 -0.80131736543928 0.24416577009789 2.62060294099599 0.87102374525854 -0.03484237990328 0.05499198815484 -0.93986759552188 -0.09189603470360 0.04400826799142 -0.00000137658058 -0.01093460759038 -0.06934459918718 -0.36377398050557 0.05685367692526 -1.45560829725302 1.30589190502243 -0.05156743383200 0.07960330009693 0.20967972453257 -0.06366368182800 0.14522700733090 -0.26738338998007 0.13150954768365 -0.16327796730890 -0.05681430507483 -0.03642980900304 1.76665584542838 -3.94269564461452 0.07008482933655 -0.85247674813297 0.65921826474310 0.13577003158776 0.03059564104848 -0.57211429714464 0.02442401806367 0.13428579185889 -0.67576622846082 -0.03041354880980 0.09608576004302 -0.32164922766137 -0.30583615561358 0.09486135470309 detK is 4.91487279E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 4 |rgnorm| 4.81447043E-06 pred-step length 0.351111 pred-step by tangent would be -0.00004085761703 -0.00019589021922 0.00065868379120 0.00024514914046 0.00072063155168 0.00005272749835 -0.00017124334172 -0.00037293828409 0.00004014553266 -0.00069469793324 0.00046795260014 -0.00055870330021 0.00024147578705 -0.00110972652242 -0.00059570396529 -0.00454537506242 0.00662133403301 0.00031287400843 -0.00356924602698 0.04364683784833 0.00055445873956 -0.00214558486885 -0.05459246823075 0.00053843395370 0.00187682446735 0.04509189528640 0.00002007850490 0.00224171278236 0.01294967900175 -0.00062092430082 -0.00365282866754 0.04437962412047 -0.00016177642732 -0.00127266152552 0.00149561722954 0.00017362685641 0.00249814059508 0.00131768769824 0.00079684832160 -0.00262568243128 0.00036347910471 -0.00071518870680 0.00248888992005 -0.05393620158695 0.00024507280506 -0.00018054857874 -0.00151209927288 -0.00006542235564 -0.00022721907367 0.00085169641454 -0.00017963810893 0.00061765400803 0.00033418974925 -0.00005636160154 0.00022044565285 0.00057402344897 0.00020996468687 -0.00058720763469 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.0626683626 Ag is ... -0.00000394439485 -0.00001892855009 0.00006357811960 0.00002366059711 0.00006955543592 0.00000508916736 -0.00001653112540 -0.00003600719923 0.00000386728637 -0.00006706015990 0.00004515032285 -0.00005390513422 0.00002333555887 -0.00010706862693 -0.00005748388095 -0.00043872606088 0.00063907831561 0.00003018754923 -0.00034431363011 0.00421220837035 0.00005349278141 -0.00020694638789 -0.00526713209776 0.00005195509943 0.00018112226509 0.00435168904429 0.00000193235525 0.00021631863817 0.00124973752905 -0.00005990240412 -0.00035251260194 0.00428294148278 -0.00001561936026 -0.00012279247908 0.00014415009413 0.00001677871552 0.00024101278259 0.00012699559495 0.00007689021647 -0.00025334478672 0.00003501581583 -0.00006900130715 0.00024004350553 -0.00520374105941 0.00002360926471 -0.00001732983245 -0.00014572201947 -0.00000630250996 -0.00002195051550 0.00008217090876 -0.00001731979336 0.00005952669113 0.00003222578962 -0.00000542808642 0.00002129777518 0.00005538086442 0.00002024585003 -0.00005663958908 tang*gmat*Ag 0.0338776614 pred-step length set to 0.351111 pred-step by Branin used -0.00004088004767 -0.00019617712218 0.00065892910310 0.00024522046470 0.00072087852382 0.00005274456854 -0.00017133000632 -0.00037318171165 0.00004008088875 -0.00069501726838 0.00046794183164 -0.00055867745018 0.00024185174041 -0.00110966846391 -0.00059576788928 -0.00454699465187 0.00662346266222 0.00031286635818 -0.00356849609423 0.04365569005405 0.00055440379015 -0.00214481017397 -0.05458901035204 0.00053846712178 0.00187716674282 0.04510127976256 0.00002002709610 0.00224194498244 0.01295238730387 -0.00062083367149 -0.00365347094386 0.04438877411868 -0.00016188039398 -0.00127263182070 0.00149398398115 0.00017389605158 0.00249787722037 0.00131619327537 0.00079689682070 -0.00262568717252 0.00036290692872 -0.00071513548558 0.00248783154956 -0.05393202017511 0.00024468845126 -0.00017960787489 -0.00151027555065 -0.00006531975557 -0.00022749703176 0.00085162637008 -0.00017950382888 0.00061693974973 0.00033399085701 -0.00005625715483 0.00022073197488 0.00057397204493 0.00020982973209 -0.00058701757568 along NT |Ag| = 0.0338776616 at node 4 ketten-point nach predictor phi & psi is { 157.098518, -100.907905 }, smallest SVD of gmat(i,j) is 0.00713522487 Product of SVD of gmat(i,i) is 3.10097504E-14 vector of singular values 2.6611763170 2.1666785727 1.6563385232 0.7958145029 0.3266871248 7.4362364022 5.3249025140 4.4437071733 4.2115334191 3.8312662307 3.7196144829 3.4040437652 3.1817485739 3.0529099679 2.9143532096 2.8051528651 2.7688626790 2.6764355352 2.3659421184 2.0727465503 1.8910561660 1.7259838653 1.5378227797 1.4558160430 1.1481500833 0.9294450390 0.9021402330 0.8730138638 0.7012052352 0.6333397230 0.6570210938 0.5636408953 0.5068049566 0.4713616403 0.4491401440 0.4161647039 0.4121230269 0.3115054040 0.2982508558 0.2661105442 0.2568951076 0.2493048434 0.2478500497 0.2363149783 0.2229909643 0.2004536647 0.1937671642 0.1577284350 0.1673060396 0.1230938403 0.0987228987 0.0893037021 0.0728520687 0.0549981300 0.0343633042 0.0256197438 0.0071352249 0.0111863846 5 1.08236175079336 1.50794410413906 109.02872273232107 1.22938405928842 120.55819931337288 1.08144484372491 108.63717875716566 -52.75687506536649 1.08078045926479 113.39370076113289 -174.12816523673118 1.35567715036987 115.42476647139384 -116.28501984298346 1.46900297257861 128.02624661140652 178.55225059898049 1.53044066135883 103.80896614273929 157.09851785051006 1.23318371028762 118.65416608618300 75.18466159085359 1.08330184280671 108.89651778732545 -91.21214079331783 0.99427419526122 117.30870420715223 9.70942264669352 1.52759927132627 114.76864276546910 30.88168439226566 1.07603687263600 110.45707004775397 -68.62902750162414 1.08404965784054 109.19277955217335 -188.38033213363428 1.08249195920367 112.27470793289949 50.29682931384559 1.34436513937446 118.22205193128245 -100.90790487121095 1.45467359134057 123.13919365057818 176.38988821248580 1.08237507820257 110.59055421365731 120.49692520343795 0.99019420683935 119.09209426108092 -1.86977059150998 1.07696955550864 108.63559812992150 0.86608322678092 1.08342045573648 110.57636676835821 smallest SVD of gmat(i,j) is 0.00713522487 Product of SVD of gmat(i,i) is 3.10097504E-14 vector of singular values 2.6611763170 2.1666785727 1.6563385232 0.7958145029 0.3266871248 7.4362364022 5.3249025140 4.4437071733 4.2115334191 3.8312662307 3.7196144829 3.4040437652 3.1817485739 3.0529099679 2.9143532096 2.8051528651 2.7688626790 2.6764355352 2.3659421184 2.0727465503 1.8910561660 1.7259838653 1.5378227797 1.4558160430 1.1481500833 0.9294450390 0.9021402330 0.8730138638 0.7012052352 0.6333397230 0.6570210938 0.5636408953 0.5068049566 0.4713616403 0.4491401440 0.4161647039 0.4121230269 0.3115054040 0.2982508558 0.2661105442 0.2568951076 0.2493048434 0.2478500497 0.2363149783 0.2229909643 0.2004536647 0.1937671642 0.1577284350 0.1673060396 0.1230938403 0.0987228987 0.0893037021 0.0728520687 0.0549981300 0.0343633042 0.0256197438 0.0071352249 0.0111863846 kette( 5) angstroem,degree in Vri2 1 ch2 1.08236175 2 cc3 1.5079441 3 cch3 109.028723 4 oc4 1.22938406 5 occ4 120.558199 6 hc5 1.08144484 7 hcc5 108.637179 8 dih5 -52.7568751 9 hc6 1.08078046 10 hcc6 113.393701 11 dih6 -174.128165 12 nc7 1.35567715 13 ncc7 115.424766 14 dih7 -116.28502 15 cn8 1.46900297 16 cnc8 128.026247 17 dih8 178.552251 18 cc9 1.53044066 19 ccn9 103.808966 20 dih9 157.098518 21 oc10 1.23318371 22 occ10 118.654166 23 dih10 75.1846616 24 hc11 1.08330184 25 hcn11 108.896518 26 dih11 -91.2121408 27 hn12 0.994274195 28 hnc12 117.308704 29 dih12 9.70942265 30 cc13 1.52759927 31 ccn13 114.768643 32 dih13 30.8816844 33 hc14 1.07603687 34 hcc14 110.45707 35 dih14 -68.6290275 36 hc15 1.08404966 37 hcc15 109.19278 38 dih15 -188.380332 39 hc16 1.08249196 40 hcc16 112.274708 41 dih16 50.2968293 42 nc17 1.34436514 43 ncc17 118.222052 44 dih17 -100.907905 45 cn18 1.45467359 46 cnc18 123.139194 47 dih18 176.389888 48 hc19 1.08237508 49 hcn19 110.590554 50 dih19 120.496925 51 hn20 0.990194207 52 hnc20 119.092094 53 dih20 -1.86977059 54 hc21 1.07696956 55 hcn21 108.635598 56 dih21 0.866083227 57 hc22 1.08342046 58 hcn22 110.576367 Energy -492.625758 at iter 1kete( 5) iterNT= 1 Diag of Hessian 0.37855490000000 0.32963740000000 0.25602660000000 0.81713670000000 0.64833150000000 0.38086030000000 0.25801960000000 0.20279640000000 0.37967510000000 0.27357720000000 0.19369990000000 0.51859650000000 0.69737160000000 0.13416170000000 0.37372950000000 0.57338250000000 0.05621020000000 0.31260620000000 0.47300480000000 0.43632520000000 0.80479670000000 0.66337950000000 0.15421830000000 0.36836510000000 0.31720110000000 0.26634600000000 0.53100160000000 0.34215690000000 0.05042220000000 0.31734610000000 0.52620000000000 0.40184530000000 0.39549750000000 0.27423320000000 0.20868300000000 0.37190000000000 0.27348840000000 0.21606750000000 0.37528960000000 0.26221800000000 0.20792650000000 0.54949110000000 0.72588140000000 0.14829190000000 0.38791310000000 0.43632520000000 0.05384560000000 0.37342550000000 0.29781920000000 0.21018310000000 0.54833280000000 0.31851080000000 0.04134630000000 0.39349400000000 0.29328970000000 0.21804830000000 0.37104200000000 0.29863970000000 eigenvalues of H -0.00492001659 -0.00146846636 0.0129343043 0.0250756649 0.0283958698 0.0550019863 0.069454847 0.0763608242 0.0829504521 0.12617613 0.141541537 0.146819316 0.148729746 0.181717368 0.189824124 0.205634517 0.21275643 0.221291767 0.24058151 0.259486577 0.264530817 0.269472583 0.275879117 0.281915258 0.297025911 0.299772931 0.312014779 0.338024329 0.351297302 0.35470956 0.356695255 0.361647122 0.367772516 0.375541959 0.38080172 0.381901741 0.383960577 0.393305932 0.395394907 0.402976266 0.406169868 0.40680686 0.413268516 0.428727723 0.464219473 0.486379844 0.494343932 0.509393256 0.528226013 0.544707054 0.574548589 0.595881318 0.673302149 0.782081793 0.836548227 0.880652726 1.1642159 1.23570769 first 10 eigenvector componentes phi psi of H 1 -0.035023527 -0.00521711613 2 0.433976798 0.0292277314 3 -0.19966319 0.0170186861 4 -0.0347172333 -0.00563591795 5 0.0463601732 0.0141429978 6 -0.0287902517 0.00381727239 7 -0.147035237 0.0113352125 8 0.0128934115 0.00940791996 9 -0.0611770136 -0.0185273125 10 -0.213048661 0.0035140246 det of Hessian 4.84523033E-37 grad -0.00001200000000 0.00004720000000 0.00002290000000 -0.00011320000000 0.00028030000000 0.00004140000000 0.00010740000000 -0.00014110000000 0.00015900000000 -0.00021200000000 0.00047620000000 -0.00007110000000 -0.00017920000000 -0.00092930000000 -0.00029200000000 0.00086180000000 0.00097160000000 0.00002530000000 -0.00236150000000 -0.00076030000000 0.00009720000000 -0.00029320000000 0.00138520000000 0.00001010000000 -0.00042460000000 0.00010210000000 0.00007550000000 0.00025780000000 0.00007930000000 -0.00022500000000 0.00051260000000 -0.00228930000000 0.00018210000000 -0.00015450000000 -0.00011440000000 0.00001830000000 -0.00007700000000 0.00044030000000 -0.00022960000000 0.00018320000000 -0.00016900000000 0.00051310000000 -0.00198440000000 0.00384060000000 0.00007740000000 0.00131470000000 -0.00103980000000 -0.00006100000000 -0.00006850000000 0.00048970000000 -0.00001180000000 0.00001090000000 0.00056730000000 0.00009600000000 -0.00012470000000 0.00037280000000 0.00059770000000 -0.00008050000000 gradcont -0.00000622234106 0.00004138509286 -0.00006025431440 -0.00033206659291 0.00022712009035 0.00023051985410 -0.00017868649344 -0.00019899040886 -0.00008777913863 0.00008182329401 -0.00001795728431 -0.00036664768647 0.00018560474168 0.00022292867174 -0.00010860206556 0.00070210200925 0.00057007346776 -0.00064360484678 0.00058464746679 -0.00073022670642 -0.00025522551594 0.00022186212591 -0.00010475570538 0.00041322086223 -0.00072110402294 -0.00058125106723 0.00062531572245 -0.00004273605208 -0.00126861722189 -0.00007485463824 -0.00019576836063 -0.00160323668616 0.00019336877766 0.00032643338605 0.00079432064219 0.00009430241705 -0.00005311327418 0.00081570260247 -0.00012382246423 -0.00002753998485 0.00087993433427 0.00042401783003 -0.00030765942591 -0.00024881371830 -0.00006883484616 -0.00009285165659 -0.00010695474674 0.00006378972483 -0.00007740520468 0.00000140157521 -0.00006797151222 0.00004374829916 0.00005727093036 0.00017067950327 -0.00002811746871 0.00017176010294 -0.00007992587874 0.00007377070709 full gradient norm 0.00195176738 projector by dyadic product print rgeq leave out rgrad -0.00000748242342 0.00000386189251 0.00000597823011 -0.00002637064683 -0.00005997305597 -0.00000063643288 0.00000311289329 -0.00000541956454 0.00001137478580 -0.00000794336315 0.00000644860522 0.00000125779431 -0.00012935351948 -0.00000710182580 0.00003311237526 0.00023623049791 0.00006394995376 -0.00000846697068 -0.00017721344111 0.00006840730981 -0.00002224778743 -0.00003646382613 -0.00001877091681 -0.00000636235532 0.00000594801839 -0.00001305991813 0.00000796605865 0.00000604081727 0.00000541082380 -0.00001045339720 0.00005624819676 -0.00012316031650 -0.00002616793705 0.00002375285200 0.00001645658251 -0.00000160796457 -0.00004108909468 -0.00004675601014 0.00000577339650 0.00002921955095 -0.00007060871356 -0.00003758492767 0.00007393039844 0.00019261863058 -0.00000445236202 -0.00000328382368 -0.00006094069587 -0.00001077067401 -0.00000441166790 0.00000961177746 -0.00002336193327 -0.00000081507146 -0.00000842302157 -0.00000262099372 0.00000531432247 0.00001843823064 0.00003361548079 PES reduced grad norm 0.000448265629 tang from rgeq is -0.00010019577143 -0.00059888235114 0.00165284607733 0.00079862449535 0.00198249260309 0.00012569514331 -0.00029756666860 -0.00107793321586 0.00010168114177 -0.00191849929744 0.00095686058845 -0.00168053526651 0.00083150898720 -0.00254156812677 -0.00222639160409 -0.01309364794019 0.01510820443829 0.00095764221284 -0.00668471961327 0.12196103812438 0.00150288895698 -0.00505886059692 -0.15004021013288 0.00166932640451 0.00447319295098 0.12695151225068 -0.00001522267816 0.00622701972834 0.03340394638797 -0.00155419882961 -0.01043141146829 0.12333974623623 -0.00027322430495 -0.00415857555356 0.01718444123144 0.00050761000723 0.00700933836707 0.01773874826871 0.00204096478043 -0.00737350709704 0.01531349503111 -0.00199352437424 0.00658713901698 -0.15246132832039 0.00065585260686 -0.00065890884812 0.00095261608352 -0.00019279841133 -0.00062373339926 0.00213358418956 -0.00049453893298 0.00176637785908 0.00658674622199 -0.00018213727700 0.00059938685431 0.00137426628240 0.00052984737598 -0.00160200191257 test: rgeq*tang gives -9.96918074E-21 6.67514902E-19 6.76699916E-20 5.85829162E-19 4.70145637E-18 2.60462631E-19 4.9508414E-19 -3.31242822E-19 1.03930943E-18 -4.27804578E-19 1.38331068E-18 -1.06726151E-18 -4.74841376E-19 -9.2434588E-18 -2.19381533E-18 -3.15731531E-19 -2.68721203E-19 -1.60618623E-18 -1.24200441E-17 -1.11926934E-17 -2.22261445E-18 3.9387032E-18 7.9271696E-19 5.7268427E-18 -1.10872907E-17 1.61046374E-17 1.37510505E-19 -1.31570686E-18 3.05850362E-18 -2.68594148E-18 -9.25150561E-18 -1.21125711E-17 3.5710115E-18 9.7398201E-19 -3.72313332E-18 7.26383692E-19 9.30253934E-19 5.39581163E-18 -2.38100961E-18 1.01626748E-18 2.33325813E-18 6.86096687E-19 -1.28816771E-17 3.54618814E-17 3.93023288E-19 -7.65717784E-19 -4.2521054E-18 -3.42201311E-19 7.04731412E-19 9.48676901E-19 9.85946351E-19 -1.76945183E-18 9.30952737E-18 3.45589442E-19 6.09863722E-20 2.11419424E-18 3.99799551E-18 tang * gmat * told 1.00016032 tcov is 0.00059078330097 0.00196776741017 0.00403940880872 0.00135912624291 0.00481254523491 -0.04399747026393 -0.08923091885329 0.14486508318436 -0.11951809067142 0.20460334881055 -0.42517161837969 0.15802341734756 0.51247080646618 0.36355749758413 0.13036570151964 -0.93437240827751 -0.91771930746860 0.26104493450055 2.92287304310221 0.86577980979727 -0.03517693429371 0.08766388822627 -0.94071481001469 -0.10008858619475 0.04206909740411 -0.02123829990305 -0.01019688701094 -0.08272648127164 -0.37338029206989 0.04755309974183 -1.41535498897346 1.35095100608816 -0.05426365457202 0.06813921426735 0.24077974066866 -0.06323676986796 0.13581957420008 -0.22897603067547 0.13174030911489 -0.15542477703909 -0.01523704518232 -0.01467536988711 1.66973536770318 -3.95242672843215 0.06487696003582 -0.78035694269771 0.87436172671494 0.14335774802040 0.01165230434555 -0.54058032596112 0.02916793674000 0.13801860613052 -0.64103264874045 -0.04135479040661 0.11824803435659 -0.30197296205328 -0.36776885215933 0.12253600235523 detK is 3.93635401E-35 dstep by linsolve dstep norm Chartesian whould be 0.00469407654 dstep norm by gmat whould be 0.0131010762 dstep is 0.00001749843883 -0.00003098807967 -0.00003912140313 0.00003537200267 -0.00008364100040 0.00000534200743 -0.00001665729032 0.00005688971239 -0.00001381137684 0.00003304571591 0.00005991964849 0.00002504863786 0.00014997336435 0.00001108664491 -0.00004831035160 -0.00023472416244 -0.00042469664604 0.00005569104702 0.00041796934716 -0.00019735866415 -0.00002176561879 0.00026929892199 0.00088591303045 0.00003177905182 -0.00018434588424 -0.00011324887006 -0.00001527133251 0.00009011615849 -0.00046835443422 0.00003886182386 0.00009364972414 -0.00040283143920 0.00004150893418 -0.00013493557895 0.00220879514290 0.00000375373904 -0.00001095271437 0.00244876360936 -0.00004113830086 0.00009500055466 0.00243572504798 0.00012082297404 -0.00029041105725 -0.00001402622615 -0.00001278692919 0.00010806155426 0.00118293183612 0.00002854827456 -0.00003547921171 -0.00001725793905 0.00002298905477 -0.00004167457681 0.00135977171030 0.00002791952542 -0.00003364643860 0.00000985480206 -0.00003787451776 0.00015832528453 dstep phi & psi is -0.00019735866415 -0.00001402622615 point nach dstep addition in Bohr/radian 2.04538532112359 2.84957114055475 1.90287105477922 2.32323516610753 2.10405386099410 2.04364046098863 1.89605978741216 -0.92072427610885 2.04236580259817 1.97912645968810 -3.03904986064714 2.56188426001800 2.01469217103035 -2.02954536464040 2.77596572500966 2.23424479086774 3.11589993901199 2.89217016292044 1.81222620759435 2.74168900659068 2.33035833016016 2.07117515229208 1.31310579462363 2.04717611864791 1.90041841873839 -1.59206541117424 1.87889115197969 2.04751322996133 0.16899303790558 2.88678388328938 2.00318432851007 0.53858423559239 2.03345704093979 1.92770460392662 -1.19559368792356 2.04856125931813 1.90576255511257 -3.28540825265409 2.04557274268418 1.95965830551926 0.88028099308807 2.54060342594861 2.06307362762377 -1.76118919387530 2.74892263512946 2.14929241235937 3.07976722452089 2.04542155611940 1.93013379847010 2.10305080909914 1.87121934960016 2.07850746727329 -0.03127388111572 2.03520596719188 1.89601521111444 0.01512585858859 2.04733061109026 1.93007998533535 ketten-point nach dstep addition phi & psi { 157.08721, -100.908709 }, Nr j in vri2 is = 5 hypo |dstep| 0.0131010762 rg 0.000448265629 smallest SVD of gmat(i,j) is 0.00713665086 Product of SVD of gmat(i,i) is 3.09622135E-14 vector of singular values 2.6610999565 2.1666861900 1.6564088318 0.7957790413 0.3266779202 7.4353719490 5.3244005983 4.4431057808 4.2118954910 3.8315726368 3.7194151484 3.4041081069 3.1817494893 3.0528478101 2.9144050319 2.8051422216 2.7688574527 2.6761439026 2.3659781414 2.0727408552 1.8910537337 1.7258080108 1.5376448769 1.4558743088 1.1481508488 0.9294219154 0.9021882262 0.8731052616 0.7011837714 0.6333783021 0.6570291713 0.5636233027 0.5068296712 0.4713363257 0.4491512902 0.4161611476 0.4120676377 0.3115151650 0.2982817086 0.2661027466 0.2569001506 0.2493015679 0.2478398146 0.2362900028 0.2228636091 0.2004638647 0.1937554298 0.1576781324 0.1672913602 0.1231175703 0.0987124725 0.0892983334 0.0728618968 0.0550267397 0.0343436452 0.0256087132 0.0071366509 0.0111879627 5 1.08237101056594 1.50792770595787 109.02648124101563 1.22940277734114 120.55340703701864 1.08144767059275 108.63622436472509 -52.75361552492370 1.08077315060086 113.39559414120031 -174.12473209373630 1.35569040553465 115.43335931227732 -116.28438462501597 1.46897740784832 128.01279790744474 178.52791727340062 1.53047013178390 103.83291402248315 157.08721003191653 1.23317219242125 118.66959577795976 75.23542066890724 1.08331865955223 108.88595554610585 -91.21862947565690 0.99426611402223 117.31386748273950 9.68258791408871 1.52761983611234 114.77400849945640 30.85860385076556 1.07605883821215 110.44933880851414 -68.50247286114646 1.08405164423317 109.19215200786060 -188.24002831270599 1.08247018975817 112.28015106377509 50.43638608023019 1.34442907612181 118.20541260324909 -100.90870851477824 1.45466682479085 123.14538512161263 176.45766521467226 1.08239018529485 110.58852140455028 120.49593639635958 0.99020637211999 119.08970648369821 -1.79186141080526 1.07698432988129 108.63367033097936 0.86664786535104 1.08340041341015 110.58543813902247 smallest SVD of gmat(i,j) is 0.00713665086 Product of SVD of gmat(i,i) is 3.09622135E-14 vector of singular values 2.6610999565 2.1666861900 1.6564088318 0.7957790413 0.3266779202 7.4353719490 5.3244005983 4.4431057808 4.2118954910 3.8315726368 3.7194151484 3.4041081069 3.1817494893 3.0528478101 2.9144050319 2.8051422216 2.7688574527 2.6761439026 2.3659781414 2.0727408552 1.8910537337 1.7258080108 1.5376448769 1.4558743088 1.1481508488 0.9294219154 0.9021882262 0.8731052616 0.7011837714 0.6333783021 0.6570291713 0.5636233027 0.5068296712 0.4713363257 0.4491512902 0.4161611476 0.4120676377 0.3115151650 0.2982817086 0.2661027466 0.2569001506 0.2493015679 0.2478398146 0.2362900028 0.2228636091 0.2004638647 0.1937554298 0.1576781324 0.1672913602 0.1231175703 0.0987124725 0.0892983334 0.0728618968 0.0550267397 0.0343436452 0.0256087132 0.0071366509 0.0111879627 kette( 5) angstroem,degree in Vri2 1 ch2 1.08237101 2 cc3 1.50792771 3 cch3 109.026481 4 oc4 1.22940278 5 occ4 120.553407 6 hc5 1.08144767 7 hcc5 108.636224 8 dih5 -52.7536155 9 hc6 1.08077315 10 hcc6 113.395594 11 dih6 -174.124732 12 nc7 1.35569041 13 ncc7 115.433359 14 dih7 -116.284385 15 cn8 1.46897741 16 cnc8 128.012798 17 dih8 178.527917 18 cc9 1.53047013 19 ccn9 103.832914 20 dih9 157.08721 21 oc10 1.23317219 22 occ10 118.669596 23 dih10 75.2354207 24 hc11 1.08331866 25 hcn11 108.885956 26 dih11 -91.2186295 27 hn12 0.994266114 28 hnc12 117.313867 29 dih12 9.68258791 30 cc13 1.52761984 31 ccn13 114.774008 32 dih13 30.8586039 33 hc14 1.07605884 34 hcc14 110.449339 35 dih14 -68.5024729 36 hc15 1.08405164 37 hcc15 109.192152 38 dih15 -188.240028 39 hc16 1.08247019 40 hcc16 112.280151 41 dih16 50.4363861 42 nc17 1.34442908 43 ncc17 118.205413 44 dih17 -100.908709 45 cn18 1.45466682 46 cnc18 123.145385 47 dih18 176.457665 48 hc19 1.08239019 49 hcn19 110.588521 50 dih19 120.495936 51 hn20 0.990206372 52 hnc20 119.089706 53 dih20 -1.79186141 54 hc21 1.07698433 55 hcn21 108.63367 56 dih21 0.866647865 57 hc22 1.08340041 58 hcn22 110.585438 Energy -492.625756 at iter 1kete( 5) iterNT= 2 Diag of Hessian 0.37853520000000 0.32965610000000 0.25604390000000 0.81702550000000 0.64880080000000 0.38085420000000 0.25803280000000 0.20280810000000 0.37969150000000 0.27354620000000 0.19367980000000 0.51858610000000 0.69763360000000 0.13416540000000 0.37383040000000 0.57463100000000 0.05610170000000 0.31258170000000 0.47250800000000 0.43688730000000 0.80483090000000 0.66314440000000 0.15409310000000 0.36832450000000 0.31731840000000 0.26636930000000 0.53103130000000 0.34205340000000 0.05037840000000 0.31729120000000 0.52690130000000 0.40228710000000 0.39546200000000 0.27433940000000 0.20880960000000 0.37190060000000 0.27347500000000 0.21605890000000 0.37532430000000 0.26218420000000 0.20788210000000 0.54927420000000 0.72649960000000 0.14823810000000 0.38791760000000 0.43620910000000 0.05381510000000 0.37339020000000 0.29784670000000 0.21020650000000 0.54829910000000 0.31857100000000 0.04135990000000 0.39345760000000 0.29331360000000 0.21806240000000 0.37108510000000 0.29859080000000 eigenvalues of H -0.00495545716 -0.00148963651 0.0129440052 0.0250671696 0.0283940528 0.0549670867 0.0693549051 0.0763530734 0.0829618304 0.126192223 0.141521328 0.146814111 0.148746203 0.181709517 0.189838177 0.205623042 0.21275574 0.22125717 0.240594249 0.259492027 0.26454781 0.269473911 0.275907149 0.281901207 0.297117638 0.299773422 0.31199959 0.337997078 0.351294683 0.354707999 0.356691838 0.361658102 0.36779062 0.375509323 0.380779586 0.381898029 0.383964103 0.393291683 0.395383383 0.402984611 0.406163828 0.406803944 0.413269054 0.42868009 0.464144049 0.486320162 0.494332897 0.509293757 0.528248804 0.544659966 0.574604093 0.595820115 0.673776546 0.782148535 0.83654798 0.881038834 1.16501836 1.2375117 first 10 eigenvector componentes phi psi of H 1 0.0349836968 -0.00523546033 2 -0.433142035 0.0292736837 3 0.199345455 0.0170652059 4 0.0346285803 -0.00568995832 5 -0.0460334138 0.0141463451 6 0.0287480589 0.00381722027 7 0.146673203 0.0113534186 8 -0.0129085347 0.00943810876 9 0.0610385027 -0.0185712818 10 0.212834065 0.00350741845 det of Hessian 4.95602707E-37 grad -0.00000460000000 0.00004440000000 0.00001750000000 -0.00008940000000 0.00035270000000 0.00004350000000 0.00010770000000 -0.00014040000000 0.00015250000000 -0.00021140000000 0.00048580000000 -0.00007480000000 -0.00004990000000 -0.00095340000000 -0.00033640000000 0.00064430000000 0.00093930000000 0.00003480000000 -0.00225690000000 -0.00085730000000 0.00012400000000 -0.00026570000000 0.00145060000000 0.00001710000000 -0.00044520000000 0.00011900000000 0.00006980000000 0.00026040000000 0.00007640000000 -0.00022210000000 0.00047140000000 -0.00223990000000 0.00021520000000 -0.00018420000000 -0.00013590000000 0.00002110000000 -0.00003750000000 0.00050350000000 -0.00024350000000 0.00015930000000 -0.00010070000000 0.00056930000000 -0.00213050000000 0.00377330000000 0.00008420000000 0.00136450000000 -0.00101140000000 -0.00005170000000 -0.00006670000000 0.00049640000000 0.00001240000000 0.00001160000000 0.00059520000000 0.00010220000000 -0.00013420000000 0.00036630000000 0.00058300000000 -0.00004970000000 gradcont 0.00002181388737 -0.00000307874385 -0.00007480710161 -0.00030563987140 0.00027871116763 0.00023514337001 -0.00017579281134 -0.00022705940988 -0.00007175905759 0.00005685742352 -0.00000705206311 -0.00037792505352 0.00019272817196 0.00024782322474 -0.00013590927159 0.00067299034000 0.00059758510033 -0.00064222888135 0.00054827186069 -0.00072942478574 -0.00028968723201 0.00028221975402 -0.00007488067510 0.00046245254539 -0.00075101203104 -0.00063198411813 0.00059054288821 -0.00003870179600 -0.00131250660035 -0.00009888472841 -0.00016776521446 -0.00163349127049 0.00026988944467 0.00029744231363 0.00076666263177 0.00011792799029 -0.00004639851041 0.00088020423023 -0.00020259654999 -0.00001063929648 0.00089533894664 0.00050364299247 -0.00035894873292 -0.00036560545421 -0.00007104905804 -0.00010623579270 -0.00011530833888 0.00006922944333 -0.00009270905188 0.00005940349846 -0.00006330350337 0.00005512933188 0.00018804997218 0.00021239326100 -0.00003945850233 0.00026792857999 -0.00010905934398 0.00011136836490 full gradient norm 0.00200775914 projector by dyadic product print rgeq leave out rgrad 0.00000007271537 -0.00000042638811 -0.00000000288299 0.00000041117336 0.00000074157461 0.00000001998750 -0.00000016844631 -0.00000006014181 -0.00000019483442 -0.00000033582276 -0.00000008319977 0.00000004264446 0.00000165826619 0.00000046752372 -0.00000012289059 -0.00000275228070 0.00000048020374 -0.00000012656742 0.00000239747999 -0.00000013392484 0.00000045023771 -0.00000014720965 -0.00000158489828 0.00000007230840 0.00000013353420 -0.00000011464262 -0.00000005313483 -0.00000000488359 -0.00000002661577 -0.00000018561927 -0.00000062345079 0.00000062741995 -0.00000022009835 0.00000017426065 -0.00000054965144 0.00000050837295 -0.00000035587275 -0.00000028207559 -0.00000004360944 0.00000003168464 0.00000107015676 -0.00000029608357 -0.00000148416037 0.00000004274058 -0.00000046326659 0.00000125509086 0.00000107446224 0.00000025425901 -0.00000041080062 -0.00000017500612 0.00000044101660 -0.00000051738053 -0.00000029401452 0.00000019224755 0.00000027916434 -0.00000023096145 -0.00000045583255 PES reduced grad norm 5.44800979E-06 tang from rgeq is -0.00010302850366 -0.00058962457006 0.00167588567569 0.00080991826326 0.00193728597081 0.00012827195129 -0.00033058221616 -0.00107195626274 0.00010234709244 -0.00191535006301 0.00099573000891 -0.00169945657402 0.00081069477883 -0.00261270195645 -0.00221924705870 -0.01283900019772 0.01593233361199 0.00096855864451 -0.00681282801554 0.11984804810329 0.00151586170776 -0.00512006123956 -0.15137270124366 0.00167486911468 0.00440027294231 0.12473679746820 -0.00000587820171 0.00629605797720 0.03318808114923 -0.00157367515279 -0.01030950519983 0.12111837455315 -0.00027028491756 -0.00415554305559 0.01742908816232 0.00051102720436 0.00694562207702 0.01804876809277 0.00202617475367 -0.00731611486553 0.01553782716604 -0.00200954290500 0.00661032403894 -0.15367961622104 0.00065445986340 -0.00064477443084 0.00067689327243 -0.00019382396386 -0.00062531782484 0.00217241382245 -0.00049916668841 0.00175458217833 0.00647901514763 -0.00018104964545 0.00060646270613 0.00140783620126 0.00053764212604 -0.00161274009969 test: rgeq*tang gives -2.09384228E-19 3.7589734E-19 1.4279255E-18 5.6327691E-19 -2.05087852E-18 2.85111786E-19 -1.55920237E-19 4.81061774E-19 2.69568235E-19 -6.22039821E-20 -2.11546479E-19 7.28448335E-19 -4.19961582E-18 -1.20172799E-18 -3.81164826E-20 -7.89646465E-19 -1.61063315E-18 4.9360845E-19 9.66633999E-18 -5.09683018E-17 -1.89311864E-17 -3.95225573E-18 2.99070393E-17 5.57908839E-18 3.38956116E-18 -1.11056078E-17 9.2145538E-18 5.88687898E-19 2.2785451E-18 -6.45910268E-18 2.16594795E-17 -2.68424741E-18 2.44339889E-18 -5.48353248E-18 -1.75547578E-19 -5.17431252E-19 -1.00495165E-18 -2.35729269E-18 4.88314494E-19 -3.53000981E-19 6.56238776E-19 6.64920864E-18 -2.50552346E-17 4.40457133E-19 9.48676901E-19 8.10779937E-18 4.88229791E-18 5.04831637E-19 -1.02999206E-18 1.5449881E-18 9.6678223E-19 -1.46621403E-18 4.46111077E-18 -1.27054942E-19 -8.3348042E-19 1.20617492E-18 1.96850457E-18 tang * gmat * told 1.00079499 tcov is 0.00059601875898 0.00196489768847 0.00405655984710 0.00135392253111 0.00475336816830 -0.04452716975648 -0.08714993524950 0.14386646363642 -0.11803527911701 0.20171960971724 -0.42278207155998 0.15509900604752 0.50102494696942 0.36037691312827 0.12826019162241 -0.91756447503973 -0.92045221013352 0.25932264655244 2.89615823076399 0.84891539046454 -0.03546892784138 0.08783800932139 -0.94518226430762 -0.09973044650411 0.04488626169215 -0.02117809324430 -0.00999912274178 -0.08174096808362 -0.36628280425299 0.04823960033773 -1.42188720636876 1.35081791859933 -0.05387241029088 0.06812495676903 0.24116195473540 -0.06370748223349 0.13727960627329 -0.22943975166107 0.13196074940847 -0.15595242507121 -0.01731607390370 -0.01492580399373 1.66585976903434 -3.96308449908733 0.06464599557299 -0.78262324056646 0.85907727062961 0.14308828672565 0.01319219191205 -0.54287976689143 0.02933109493895 0.13828410295266 -0.64485969227798 -0.04146791597156 0.11797799684355 -0.30617224748920 -0.36665361434687 0.12058055950089 detK is 3.99787776E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 5 |rgnorm| 5.44800979E-06 pred-step length 0.351111 pred-step by tangent would be -0.00003617444095 -0.00020702367242 0.00058842189548 0.00028437121133 0.00068020241450 0.00004503769309 -0.00011607105250 -0.00037637563537 0.00003593518997 -0.00067250047597 0.00034961175916 -0.00059669789716 0.00028464385449 -0.00091734839663 -0.00077920205403 -0.00450791419842 0.00559401758684 0.00034007159423 -0.00239205885736 0.04207996801759 0.00053223572007 -0.00179770982188 -0.05314862050636 0.00058806496973 0.00154498423305 0.04379646169586 -0.00000206390128 0.00221061521243 0.01165270036039 -0.00055253465657 -0.00361978068022 0.04252599360773 -0.00009490000769 -0.00145905687779 0.00611954457376 0.00017942727275 0.00243868431309 0.00633712101382 0.00071141224394 -0.00256876840655 0.00545550203410 -0.00070557261892 0.00232095748364 -0.05395860373099 0.00022978805710 -0.00022638739519 0.00023766467378 -0.00006805372577 -0.00021955596680 0.00076275838961 -0.00017526291514 0.00061605310322 0.00227485348750 -0.00006356852207 0.00021293572721 0.00049430677646 0.00018877206452 -0.00056625078914 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.0411730621 Ag is ... -0.00000310344153 -0.00001778075027 0.00005050460327 0.00002440820789 0.00005836332515 0.00000386511483 -0.00000996754611 -0.00003231055282 0.00000308042136 -0.00005772526430 0.00003000154803 -0.00005120013975 0.00002445212722 -0.00007871696444 -0.00006686703942 -0.00038687858734 0.00048022410828 0.00002918260599 -0.00020520573721 0.00361078328130 0.00004567129110 -0.00015423275104 -0.00456053358459 0.00005046423424 0.00013256552359 0.00375807798105 -0.00000017979921 0.00018972601386 0.00099995739313 -0.00004741267737 -0.00031060298714 0.00364903518085 -0.00000815438808 -0.00012517527893 0.00052510051952 0.00001541542095 0.00020921482651 0.00054379369262 0.00006104212355 -0.00022040100436 0.00046820618113 -0.00006054503054 0.00019911301336 -0.00462997022917 0.00001969712775 -0.00001936887370 0.00002053573497 -0.00000583195872 -0.00001885768403 0.00006544407893 -0.00001503111902 0.00005282263008 0.00019514361638 -0.00000544590466 0.00001828480947 0.00004240909090 0.00001618894379 -0.00004857539071 tang*gmat*Ag 0.0301276215 pred-step length set to 0.351111 pred-step by Branin used -0.00003616788857 -0.00020721904639 0.00058858684622 0.00028445625099 0.00068017335575 0.00004504452275 -0.00011616300598 -0.00037655114883 0.00003589960865 -0.00067273731621 0.00034964172356 -0.00059669271372 0.00028496809221 -0.00091737716652 -0.00077927668569 -0.00450873054839 0.00559659070810 0.00034009767249 -0.00239149285161 0.04208051160427 0.00053225883288 -0.00179744741350 -0.05314901822608 0.00058811638058 0.00154493488509 0.04379710211640 -0.00000209540203 0.00221109025541 0.01165362621000 -0.00055255316226 -0.00361980534042 0.04252630393728 -0.00009503223965 -0.00145880806665 0.00611958591352 0.00017965320813 0.00243821527047 0.00633743844754 0.00071139240111 -0.00256858036033 0.00545653230988 -0.00070559921813 0.00232048750000 -0.05395824140572 0.00022955274468 -0.00022572723171 0.00023932597621 -0.00006796636284 -0.00021976976463 0.00076269332944 -0.00017517450616 0.00061560141520 0.00227422766026 -0.00006346724146 0.00021309341411 0.00049424075132 0.00018866793819 -0.00056610356628 along NT |Ag| = 0.0301276216 at node 5 ketten-point nach predictor phi & psi is { 159.498246, -104.000288 }, smallest SVD of gmat(i,j) is 0.00701637843 Product of SVD of gmat(i,i) is 2.68897913E-14 vector of singular values 2.6618103690 2.1666852833 1.6556870231 0.7960843641 0.3267523811 7.3853610200 5.3257227998 4.4644217646 4.2055696441 3.8244261758 3.7209923380 3.4022581673 3.1805376158 3.0560696947 2.9185788664 2.8017977840 2.7616741245 2.6772274503 2.3647086334 2.0715675047 1.8879234086 1.7240382920 1.5444921647 1.4502126137 1.1489323769 0.9295948219 0.8983339518 0.8755290936 0.7030248424 0.6302120019 0.6571271581 0.5614873109 0.5069480852 0.4708546624 0.4495305885 0.4155055697 0.4126612550 0.3112983275 0.2981086865 0.2657737951 0.2565227099 0.2350225437 0.2493980952 0.2478651935 0.2063761409 0.1998393782 0.1918266588 0.1589112594 0.1669231123 0.1210646525 0.0990526445 0.0884850212 0.0719811111 0.0548850779 0.0344081171 0.0259899765 0.0070163784 0.0112541610 6 1.08235187134865 1.50781805039012 109.06020478344246 1.22955330506649 120.59237809994229 1.08147150712130 108.62956871469538 -52.77519031668940 1.08079214785057 113.35704913196180 -174.10469909847973 1.35537464943291 115.44968678138318 -116.33694646528646 1.46856503249533 127.75446667405924 178.84857830312055 1.53065010367363 103.69589157428894 159.49824576526939 1.23345385159074 118.56660962647159 72.19020621569962 1.08362987725513 108.97447379532994 -88.70924035004508 0.99426500518353 117.44055362347815 10.35029151711676 1.52732743764910 114.56660892918472 33.29518160353663 1.07600854933005 110.36575526252793 -68.15184641321797 1.08414671259140 109.33185145348484 -187.87691983392551 1.08284664230437 112.13298224864826 50.74902235478510 1.34405568919520 118.33836674444186 -104.00028804122245 1.45478829883961 123.13245190381456 176.47137758314292 1.08235421905413 110.57592952447499 120.53963550553797 0.99011367378814 119.12497784692491 -1.66155776321095 1.07695074447243 108.64587968434458 0.89496577468422 1.08350025215682 110.55300279365579 smallest SVD of gmat(i,j) is 0.00701637843 Product of SVD of gmat(i,i) is 2.68897913E-14 vector of singular values 2.6618103690 2.1666852833 1.6556870231 0.7960843641 0.3267523811 7.3853610200 5.3257227998 4.4644217646 4.2055696441 3.8244261758 3.7209923380 3.4022581673 3.1805376158 3.0560696947 2.9185788664 2.8017977840 2.7616741245 2.6772274503 2.3647086334 2.0715675047 1.8879234086 1.7240382920 1.5444921647 1.4502126137 1.1489323769 0.9295948219 0.8983339518 0.8755290936 0.7030248424 0.6302120019 0.6571271581 0.5614873109 0.5069480852 0.4708546624 0.4495305885 0.4155055697 0.4126612550 0.3112983275 0.2981086865 0.2657737951 0.2565227099 0.2350225437 0.2493980952 0.2478651935 0.2063761409 0.1998393782 0.1918266588 0.1589112594 0.1669231123 0.1210646525 0.0990526445 0.0884850212 0.0719811111 0.0548850779 0.0344081171 0.0259899765 0.0070163784 0.0112541610 kette( 6) angstroem,degree in Vri2 1 ch2 1.08235187 2 cc3 1.50781805 3 cch3 109.060205 4 oc4 1.22955331 5 occ4 120.592378 6 hc5 1.08147151 7 hcc5 108.629569 8 dih5 -52.7751903 9 hc6 1.08079215 10 hcc6 113.357049 11 dih6 -174.104699 12 nc7 1.35537465 13 ncc7 115.449687 14 dih7 -116.336946 15 cn8 1.46856503 16 cnc8 127.754467 17 dih8 178.848578 18 cc9 1.5306501 19 ccn9 103.695892 20 dih9 159.498246 21 oc10 1.23345385 22 occ10 118.56661 23 dih10 72.1902062 24 hc11 1.08362988 25 hcn11 108.974474 26 dih11 -88.7092404 27 hn12 0.994265005 28 hnc12 117.440554 29 dih12 10.3502915 30 cc13 1.52732744 31 ccn13 114.566609 32 dih13 33.2951816 33 hc14 1.07600855 34 hcc14 110.365755 35 dih14 -68.1518464 36 hc15 1.08414671 37 hcc15 109.331851 38 dih15 -187.87692 39 hc16 1.08284664 40 hcc16 112.132982 41 dih16 50.7490224 42 nc17 1.34405569 43 ncc17 118.338367 44 dih17 -104.000288 45 cn18 1.4547883 46 cnc18 123.132452 47 dih18 176.471378 48 hc19 1.08235422 49 hcn19 110.57593 50 dih19 120.539636 51 hn20 0.990113674 52 hnc20 119.124978 53 dih20 -1.66155776 54 hc21 1.07695074 55 hcn21 108.64588 56 dih21 0.894965775 57 hc22 1.08350025 58 hcn22 110.553003 Energy -492.626183 at iter 1kete( 6) iterNT= 1 Diag of Hessian 0.37856910000000 0.32981340000000 0.25599850000000 0.81664620000000 0.64792540000000 0.38079190000000 0.25797560000000 0.20280510000000 0.37967250000000 0.27357410000000 0.19391420000000 0.51940130000000 0.69612300000000 0.13517220000000 0.37480910000000 0.57155970000000 0.05787770000000 0.31306190000000 0.48668840000000 0.43660260000000 0.80295990000000 0.66541640000000 0.15668990000000 0.36763290000000 0.31594490000000 0.26517340000000 0.53120610000000 0.34235840000000 0.05027500000000 0.31764460000000 0.52606610000000 0.40581770000000 0.39575970000000 0.27435940000000 0.20991080000000 0.37166180000000 0.27246140000000 0.21626130000000 0.37441780000000 0.26159410000000 0.20895020000000 0.55017960000000 0.73113740000000 0.14843180000000 0.38769980000000 0.43675220000000 0.05428760000000 0.37348980000000 0.29780200000000 0.21022250000000 0.54865370000000 0.31883380000000 0.04179480000000 0.39356280000000 0.29323270000000 0.21798470000000 0.37090040000000 0.29879410000000 eigenvalues of H -0.0041730838 -0.000797903002 0.013265769 0.0252409696 0.0286573644 0.0556373454 0.0696981133 0.0763529571 0.0829812896 0.126510123 0.141621156 0.146999661 0.148757483 0.181773737 0.190118552 0.205961969 0.213015433 0.221203824 0.240423318 0.260427107 0.264862495 0.269948663 0.275876599 0.281874194 0.297114674 0.299848804 0.314700888 0.339508911 0.35095401 0.354763078 0.356738366 0.362237038 0.367931691 0.375506171 0.380836987 0.381850811 0.384075974 0.393313888 0.395451542 0.402297885 0.406524097 0.407137601 0.413301357 0.428830306 0.464620966 0.487192171 0.494302588 0.509560817 0.528657589 0.544911313 0.573551509 0.596120954 0.673256234 0.784796226 0.835679016 0.887187765 1.16471509 1.24158994 first 10 eigenvector componentes phi psi of H 1 -0.0419983815 0.00534393327 2 0.506780729 -0.0297228799 3 -0.237975926 -0.0178942384 4 -0.0421588604 0.00689352136 5 0.0583149055 -0.0124248157 6 -0.0347703571 -0.00433003829 7 -0.185171866 -0.0118427476 8 0.0110199612 -0.01005857 9 -0.0722862731 0.0195449339 10 -0.242722748 -0.00292991818 det of Hessian 2.47794402E-37 grad -0.00001250000000 0.00005210000000 0.00002530000000 -0.00012520000000 0.00033290000000 0.00004670000000 0.00012090000000 -0.00015930000000 0.00017880000000 -0.00024050000000 0.00053650000000 -0.00008650000000 -0.00018550000000 -0.00104950000000 -0.00033670000000 0.00093220000000 0.00109170000000 0.00003250000000 -0.00263470000000 -0.00087910000000 0.00011260000000 -0.00033010000000 0.00157450000000 0.00001370000000 -0.00048160000000 0.00012180000000 0.00008300000000 0.00028950000000 0.00009220000000 -0.00025960000000 0.00056090000000 -0.00257260000000 0.00020980000000 -0.00018120000000 -0.00013380000000 0.00002310000000 -0.00008330000000 0.00050720000000 -0.00025860000000 0.00019020000000 -0.00017400000000 0.00057450000000 -0.00223590000000 0.00432400000000 0.00008630000000 0.00148020000000 -0.00116890000000 -0.00006890000000 -0.00007720000000 0.00055170000000 -0.00001030000000 0.00001000000000 0.00064340000000 0.00010830000000 -0.00014010000000 0.00042040000000 0.00067340000000 -0.00009170000000 gradcont -0.00000199785165 0.00003697660152 -0.00007069188482 -0.00037413556447 0.00026901018487 0.00025656889381 -0.00019539922025 -0.00022159951819 -0.00009503836771 0.00008451906754 -0.00001634074958 -0.00037333703892 0.00020192748319 0.00023939380947 -0.00009458020944 0.00073088930682 0.00063029441430 -0.00067061063419 0.00056482690488 -0.00075597772278 -0.00033035256664 0.00029728093540 -0.00013994264236 0.00048889741546 -0.00084680441768 -0.00069072913702 0.00063869986750 -0.00004441080498 -0.00139950363209 -0.00016851717883 -0.00015449796039 -0.00176128538412 0.00022539560575 0.00035862775128 0.00086208544026 0.00011056670505 -0.00005406438867 0.00089532074222 -0.00014450455817 -0.00003238929906 0.00096155443726 0.00051412248020 -0.00039506274413 -0.00035080115041 -0.00007601057456 -0.00011559318353 -0.00010477353207 0.00007064195488 -0.00008684198958 0.00001808883823 -0.00007257938774 0.00006141185442 0.00010063120399 0.00019206934393 -0.00003197031932 0.00020906060668 -0.00011755479092 0.00008845626660 full gradient norm 0.00216566663 projector by dyadic product print rgeq leave out rgrad -0.00000740766650 0.00000324812269 0.00000622532706 -0.00002732362390 -0.00005066491657 -0.00000068459478 0.00000334477579 -0.00000635737350 0.00001239289848 -0.00001048188509 0.00000698362665 -0.00000493635325 -0.00012931171002 -0.00000997347993 0.00002977539059 0.00022704127624 0.00006857252002 -0.00000556303515 -0.00017251359698 0.00005504110982 -0.00002204475019 -0.00004070009783 -0.00000809367917 -0.00000485680852 0.00000372527585 -0.00000801134890 0.00000687392970 0.00000571029575 0.00000891013850 -0.00001775731408 0.00004648800568 -0.00013086924172 -0.00002496520546 0.00001973139644 0.00001370505005 0.00000065920830 -0.00004282026421 -0.00004182259998 0.00000671920647 0.00001662910729 -0.00006309070257 -0.00004624682268 0.00008430524016 0.00021189754271 -0.00000596617818 -0.00000546672118 -0.00006550353433 -0.00001228015633 -0.00000495791288 0.00001053167712 -0.00002333292133 -0.00000320554281 -0.00000557043378 -0.00000286822965 0.00000645563194 0.00002095390777 0.00003754879829 PES reduced grad norm 0.000450573896 tang from rgeq is -0.00008876438215 -0.00062877216747 0.00147801485566 0.00090902996638 0.00188285987017 0.00010655467166 -0.00016584796347 -0.00108307921269 0.00009235174656 -0.00185665330722 0.00066840781028 -0.00179404138498 0.00095520729796 -0.00205618975913 -0.00271998618332 -0.01282508254432 0.01292334463617 0.00099207141188 -0.00368629066898 0.11712520349765 0.00140420274042 -0.00388856361330 -0.14643284247158 0.00178260740133 0.00357263520010 0.12275971495963 -0.00006131052181 0.00615717968931 0.02959597695859 -0.00131640624870 -0.01024595518902 0.11776761598020 -0.00005571522397 -0.00473595785321 0.02887018905406 0.00050505459771 0.00684654065734 0.03063130688438 0.00175628038906 -0.00694621198135 0.02819561422866 -0.00191215355635 0.00584323308787 -0.15243367719735 0.00059666625824 -0.00071347759167 0.00523712928533 -0.00019532247658 -0.00059440409126 0.00191453132401 -0.00049008400784 0.00169783294891 0.01137597732168 -0.00019533699236 0.00059159681092 0.00118481609259 0.00048484264490 -0.00152966738045 test: rgeq*tang gives 3.05229646E-20 1.29225464E-19 -1.39198946E-18 1.42809755E-18 4.4528522E-18 -2.88876285E-20 9.43928884E-19 -8.66038249E-19 9.07648743E-19 2.81109059E-20 3.50999865E-18 -1.16244684E-18 1.05294136E-18 -1.2250214E-18 -9.06325254E-20 -1.32878294E-17 -1.13841228E-18 -3.71402772E-18 1.21718635E-18 -2.65546947E-17 -9.7256323E-18 1.72286501E-18 -2.81532576E-19 -5.55473619E-18 2.70775257E-18 2.46954573E-17 -6.62842986E-19 -5.25086312E-18 3.07372375E-18 -5.62887804E-18 -4.8995562E-18 -7.59026224E-18 -3.17280013E-18 -5.98704063E-18 -3.27383528E-18 -1.34786765E-18 5.00514416E-18 2.93306334E-18 3.05990652E-19 -1.75124062E-19 1.87162518E-18 -2.01593841E-19 -8.09763498E-19 -1.80926238E-17 3.65918233E-19 -1.33153579E-18 -3.75066189E-18 -7.7588218E-19 -4.20128342E-19 -1.46367293E-18 1.42449766E-18 -3.42201311E-18 -1.74933479E-18 3.1340219E-19 -5.42101086E-20 -5.42101086E-20 2.18365094E-18 tang * gmat * told 1.00042954 tcov is 0.00052658259927 0.00180012286233 0.00365601361612 0.00135470634493 0.00452964903483 -0.04399937566209 -0.09006799077946 0.17980014816821 -0.13250195837923 0.22404458523384 -0.44269157644905 0.20603606259307 0.69802002733713 0.33967587896975 0.14851111900433 -1.18626478153492 -1.00440365205699 0.26859744350250 3.12495325496396 0.85072644462566 -0.03569335619595 0.11989062228880 -0.94769459377412 -0.10721737836570 0.04529147515355 -0.04108119250366 -0.00938880855797 -0.09208889619262 -0.37638711371801 0.04284310226275 -1.37626239027199 1.37932873312066 -0.05536686668937 0.05717414651995 0.26701108951394 -0.06318554676727 0.13030802191963 -0.19374845921784 0.13174655835697 -0.14508604797823 0.01776543706660 0.00246917444891 1.55175509623777 -3.95172160863201 0.05641201724937 -0.71404838970863 1.03890438853256 0.14750093079629 -0.00196410014109 -0.50782625891287 0.03415282985502 0.13987996873333 -0.61073154695436 -0.05264603070457 0.13897029475863 -0.29500395818823 -0.43075088122880 0.14513901608847 detK is 2.46451174E-35 dstep by linsolve dstep norm Chartesian whould be 0.00421205667 dstep norm by gmat whould be 0.0124052598 dstep is 0.00001626727199 -0.00003267918249 -0.00003413755385 0.00003560933890 -0.00008356187180 0.00000713297766 -0.00002391203419 0.00006594609635 -0.00001313366450 0.00003849140392 0.00008264127090 0.00003221191742 0.00017333053560 -0.00000435454133 -0.00003894766744 -0.00028042165827 -0.00036379058268 0.00005041171602 0.00035088740481 0.00021884515565 -0.00003486572803 0.00032943278790 0.00107428208405 0.00002438019391 -0.00016412550063 0.00029436228390 -0.00001460967095 0.00008919982113 -0.00039726338473 0.00005141376616 0.00008572798154 0.00004440465014 0.00005056918980 -0.00016537233138 0.00190129351601 -0.00000447198037 0.00001646694994 0.00214815125746 -0.00004416823056 0.00013657754012 0.00208217128068 0.00015234717304 -0.00037727579069 0.00024754493951 -0.00001373791526 0.00013809031099 0.00109252782934 0.00003276103154 -0.00003629327913 -0.00000687938245 0.00002344859976 -0.00005592001906 0.00128336311178 0.00003294972245 -0.00003686821461 0.00002261712241 -0.00003692594342 0.00017675703047 dstep phi & psi is 0.00021884515565 0.00024754493951 point nach dstep addition in Bohr/radian 2.04536542050700 2.84933124232587 1.90342550407159 2.32355523169743 2.10465047247805 2.04369263848903 1.89591971237199 -0.92103488116132 2.04238856854231 1.97849221377581 -3.03861757765269 2.56131977922168 2.01515046965816 -2.03046709634825 2.77514750065654 2.22945563866108 3.12113273913741 2.89256067230896 1.81018560214755 2.78398836335060 2.33085572326502 2.06970713766647 1.26103105848160 2.04778861522242 1.90179922812286 -1.54797394677394 1.87887444690672 2.04981352003786 0.18024940073084 2.88628274389328 1.99965025115119 0.58115494417981 2.03341257788994 1.92608042352858 -1.18757280849403 2.04873644054589 1.90821723733298 -3.27692266294910 2.04623996685473 1.95722630269905 0.88781969667864 2.54005017390352 2.06501683933308 -1.81489989034151 2.74913844995887 2.14920477543866 3.08109907832643 2.04538635078812 1.92987773542634 2.10380662304614 1.87106762369376 2.07906714866944 -0.02771629034368 2.03517544967286 1.89619143631394 0.01564271646231 2.04748235308502 1.92969063879953 ketten-point nach dstep addition phi & psi { 159.510785, -103.986105 }, Nr j in vri2 is = 6 hypo |dstep| 0.0124052598 rg 0.000450573896 smallest SVD of gmat(i,j) is 0.00701723865 Product of SVD of gmat(i,i) is 2.6868104E-14 vector of singular values 2.6617358276 2.1666934686 1.6557553790 0.7960506473 0.3267436108 7.3840150643 5.3250786279 4.4640646808 4.2058819418 3.8246879676 3.7207867518 3.4023345129 3.1805458335 3.0559957492 2.9186431660 2.8017871501 2.7616712022 2.6768976737 2.3647607011 2.0715641257 1.8879086062 1.7238522013 1.5443948845 1.4502268951 1.1489323628 0.9295851384 0.8984241770 0.8756008255 0.7029899654 0.6302511167 0.6571393190 0.5614778280 0.5069818239 0.4708273314 0.4495619783 0.4154949407 0.4126129916 0.3113122648 0.2981397655 0.2657666693 0.2565267933 0.2350119807 0.2493977485 0.2478607080 0.2063517905 0.1998459033 0.1918398281 0.1588735776 0.1669079971 0.1210725367 0.0990446722 0.0884774997 0.0719884959 0.0549185515 0.0343901693 0.0259825656 0.0070172387 0.0112543424 6 1.08236047961597 1.50780075731609 109.05824884566854 1.22957214871210 120.58759035732278 1.08147528172952 108.62819865604611 -52.77141188366362 1.08078519781647 113.35925452697106 -174.09996410240706 1.35539169524098 115.45961788961057 -116.33719596212840 1.46854442228281 127.73839969643163 178.82773463794510 1.53067678039779 103.71599594182457 159.51078466915197 1.23343540144695 118.58548473499762 72.25175804559913 1.08364277869470 108.96507009676070 -88.69237463339940 0.99425727408067 117.44566439680156 10.32753000164008 1.52735464463522 114.57152078075123 33.29772580260039 1.07603530938572 110.35628012581819 -68.04291031829094 1.08414434612193 109.33279494022526 -187.75383983216412 1.08282326948955 112.14080756533384 50.86832198231573 1.34413630782580 118.31675043375536 -103.98610476083887 1.45478102904987 123.14036389588736 176.53397481724949 1.08237155544080 110.57385007273982 120.53924134595491 0.99012608224945 119.12177386581776 -1.58802647275348 1.07696818071000 108.64376729123286 0.89626164035282 1.08348071179429 110.56313022557930 smallest SVD of gmat(i,j) is 0.00701723865 Product of SVD of gmat(i,i) is 2.6868104E-14 vector of singular values 2.6617358276 2.1666934686 1.6557553790 0.7960506473 0.3267436108 7.3840150643 5.3250786279 4.4640646808 4.2058819418 3.8246879676 3.7207867518 3.4023345129 3.1805458335 3.0559957492 2.9186431660 2.8017871501 2.7616712022 2.6768976737 2.3647607011 2.0715641257 1.8879086062 1.7238522013 1.5443948845 1.4502268951 1.1489323628 0.9295851384 0.8984241770 0.8756008255 0.7029899654 0.6302511167 0.6571393190 0.5614778280 0.5069818239 0.4708273314 0.4495619783 0.4154949407 0.4126129916 0.3113122648 0.2981397655 0.2657666693 0.2565267933 0.2350119807 0.2493977485 0.2478607080 0.2063517905 0.1998459033 0.1918398281 0.1588735776 0.1669079971 0.1210725367 0.0990446722 0.0884774997 0.0719884959 0.0549185515 0.0343901693 0.0259825656 0.0070172387 0.0112543424 kette( 6) angstroem,degree in Vri2 1 ch2 1.08236048 2 cc3 1.50780076 3 cch3 109.058249 4 oc4 1.22957215 5 occ4 120.58759 6 hc5 1.08147528 7 hcc5 108.628199 8 dih5 -52.7714119 9 hc6 1.0807852 10 hcc6 113.359255 11 dih6 -174.099964 12 nc7 1.3553917 13 ncc7 115.459618 14 dih7 -116.337196 15 cn8 1.46854442 16 cnc8 127.7384 17 dih8 178.827735 18 cc9 1.53067678 19 ccn9 103.715996 20 dih9 159.510785 21 oc10 1.2334354 22 occ10 118.585485 23 dih10 72.251758 24 hc11 1.08364278 25 hcn11 108.96507 26 dih11 -88.6923746 27 hn12 0.994257274 28 hnc12 117.445664 29 dih12 10.32753 30 cc13 1.52735464 31 ccn13 114.571521 32 dih13 33.2977258 33 hc14 1.07603531 34 hcc14 110.35628 35 dih14 -68.0429103 36 hc15 1.08414435 37 hcc15 109.332795 38 dih15 -187.75384 39 hc16 1.08282327 40 hcc16 112.140808 41 dih16 50.868322 42 nc17 1.34413631 43 ncc17 118.31675 44 dih17 -103.986105 45 cn18 1.45478103 46 cnc18 123.140364 47 dih18 176.533975 48 hc19 1.08237156 49 hcn19 110.57385 50 dih19 120.539241 51 hn20 0.990126082 52 hnc20 119.121774 53 dih20 -1.58802647 54 hc21 1.07696818 55 hcn21 108.643767 56 dih21 0.89626164 57 hc22 1.08348071 58 hcn22 110.56313 Energy -492.62618 at iter 1kete( 6) iterNT= 2 Diag of Hessian 0.37855100000000 0.32983170000000 0.25601550000000 0.81653830000000 0.64836110000000 0.38078360000000 0.25799130000000 0.20281960000000 0.37968820000000 0.27353980000000 0.19389280000000 0.51937580000000 0.69632660000000 0.13519560000000 0.37489800000000 0.57266260000000 0.05778340000000 0.31304240000000 0.48618250000000 0.43716020000000 0.80302420000000 0.66509220000000 0.15654030000000 0.36760330000000 0.31604630000000 0.26518970000000 0.53123420000000 0.34226490000000 0.05021380000000 0.31758140000000 0.52664790000000 0.40632800000000 0.39571180000000 0.27447070000000 0.21005270000000 0.37167350000000 0.27244300000000 0.21623420000000 0.37445510000000 0.26154380000000 0.20890150000000 0.54990970000000 0.73178720000000 0.14840590000000 0.38770280000000 0.43660140000000 0.05425290000000 0.37344920000000 0.29783310000000 0.21024990000000 0.54861910000000 0.31890010000000 0.04180890000000 0.39351990000000 0.29325870000000 0.21799930000000 0.37094200000000 0.29874250000000 eigenvalues of H -0.004196287 -0.000813881978 0.0132664396 0.0252351914 0.0286523903 0.055597257 0.0695829049 0.0763438175 0.0829942446 0.126534313 0.141596761 0.146996134 0.148774361 0.181765344 0.190135909 0.205945437 0.213017774 0.221166343 0.240430714 0.260431328 0.264877858 0.269946023 0.275907219 0.281857825 0.297254448 0.299823029 0.314650535 0.33948312 0.350951372 0.354757726 0.356734825 0.362240652 0.367951109 0.375480195 0.38081081 0.381844931 0.384080298 0.393295234 0.395441196 0.402302309 0.406526232 0.407133114 0.41330116 0.428775209 0.464529147 0.487129793 0.494288115 0.509453667 0.528681546 0.544861807 0.57362539 0.596052472 0.673640208 0.784818782 0.835666652 0.887567502 1.16548068 1.24319642 first 10 eigenvector componentes phi psi of H 1 -0.041911434 0.00537215177 2 0.505450141 -0.0298018703 3 -0.237405249 -0.0179668029 4 -0.0420230469 0.006967531 5 0.057922602 -0.0124159045 6 -0.0346899698 -0.00432706027 7 -0.18457678 -0.0118801475 8 0.0110510232 -0.0100950953 9 -0.0720753685 0.019607002 10 -0.24230188 -0.00293914019 det of Hessian 2.54054595E-37 grad -0.00000530000000 0.00005030000000 0.00001990000000 -0.00010120000000 0.00039850000000 0.00004910000000 0.00012180000000 -0.00015860000000 0.00017240000000 -0.00023880000000 0.00054890000000 -0.00008480000000 -0.00005740000000 -0.00107750000000 -0.00038020000000 0.00073010000000 0.00106120000000 0.00003930000000 -0.00255030000000 -0.00096920000000 0.00014030000000 -0.00030040000000 0.00163930000000 0.00001930000000 -0.00050310000000 0.00013440000000 0.00007880000000 0.00029420000000 0.00008640000000 -0.00025090000000 0.00053340000000 -0.00253130000000 0.00024320000000 -0.00020820000000 -0.00015370000000 0.00002380000000 -0.00004240000000 0.00056900000000 -0.00027510000000 0.00018000000000 -0.00011390000000 0.00064370000000 -0.00240860000000 0.00426420000000 0.00009510000000 0.00154230000000 -0.00114310000000 -0.00005850000000 -0.00007540000000 0.00056110000000 0.00001420000000 0.00001310000000 0.00067270000000 0.00011550000000 -0.00015170000000 0.00041390000000 0.00065870000000 -0.00005610000000 gradcont 0.00002432321104 -0.00000300929675 -0.00008449216840 -0.00034575637339 0.00031490864079 0.00026534538181 -0.00019501630526 -0.00024906051300 -0.00008141211761 0.00006328409984 -0.00000328210715 -0.00037086993606 0.00020909178337 0.00026158682579 -0.00012084120253 0.00070002776193 0.00065666252274 -0.00066690658975 0.00051524529066 -0.00074786368998 -0.00038481795831 0.00037553806651 -0.00011014153904 0.00053388591189 -0.00087971998613 -0.00074998739427 0.00060362927480 -0.00004590743303 -0.00144723786112 -0.00020311212064 -0.00012074513964 -0.00178569016332 0.00031110053479 0.00032447613703 0.00083061836312 0.00012547450441 -0.00004392861708 0.00095875033138 -0.00022729432429 -0.00000884256048 0.00096248549745 0.00062458178720 -0.00046206664119 -0.00047695096143 -0.00007685096610 -0.00013527108869 -0.00011150645442 0.00007770376608 -0.00010468604397 0.00007797631473 -0.00007496496779 0.00007742716092 0.00024169130785 0.00024024140970 -0.00004403931980 0.00031309053421 -0.00015146916615 0.00012986746542 full gradient norm 0.00223478089 projector by dyadic product print rgeq leave out rgrad -0.00000001787464 -0.00000037259248 0.00000011441177 0.00000032424006 0.00000063957423 -0.00000005062416 -0.00000013652113 0.00000004281604 -0.00000020911361 -0.00000020908311 -0.00000035151037 -0.00000019646662 0.00000088243411 0.00000076979478 -0.00000006602884 -0.00000134007168 -0.00000005956055 -0.00000018164891 0.00000365237758 -0.00000024334201 0.00000063702426 -0.00000021412970 -0.00000227713027 0.00000005157706 0.00000031340552 -0.00000024943302 -0.00000016329782 -0.00000016657964 0.00000000591565 -0.00000004380895 -0.00000018418938 0.00000143434857 -0.00000031493206 0.00000022013303 -0.00000069741952 0.00000052283738 -0.00000041157973 -0.00000048473635 0.00000010768425 -0.00000003990014 0.00000114289989 -0.00000018212920 -0.00000192043979 -0.00000116099573 -0.00000060494940 0.00000126230675 0.00000142018071 0.00000023007185 -0.00000046544186 -0.00000023772943 0.00000068134017 -0.00000059771493 -0.00000045763757 0.00000018851746 0.00000031777744 -0.00000043349470 -0.00000084945019 PES reduced grad norm 6.29074512E-06 tang from rgeq is -0.00009102714492 -0.00061392874523 0.00149410699538 0.00092411634539 0.00181552799867 0.00010897809736 -0.00020106633797 -0.00107138072776 0.00009156891785 -0.00184595289858 0.00070404961135 -0.00182013434546 0.00091684520650 -0.00212379304802 -0.00271312127901 -0.01244062690949 0.01376457241565 0.00100955981779 -0.00383863904688 0.11403637723599 0.00142942969009 -0.00399586964851 -0.14825924264035 0.00179297677374 0.00346626620181 0.11952326349160 -0.00004730477886 0.00624426653528 0.02914569618619 -0.00134233593304 -0.01004980900430 0.11452354081753 -0.00005650436180 -0.00469824600687 0.02927165746484 0.00051278079116 0.00674448194186 0.03111979563613 0.00173087083040 -0.00686643223774 0.02860033324761 -0.00194333574007 0.00591212392518 -0.15416961506958 0.00059791445761 -0.00071152796359 0.00497421295061 -0.00019732069483 -0.00059445881682 0.00194870965114 -0.00049392918341 0.00169377561705 0.01132457943587 -0.00019579928703 0.00059552720925 0.00121268678614 0.00049067080573 -0.00154363301369 test: rgeq*tang gives 4.503833E-20 -2.04611396E-19 3.30640634E-20 8.19504376E-20 8.5867965E-19 -1.79741384E-19 4.39778844E-20 -2.60092054E-19 -5.36013037E-20 1.59898645E-18 4.40457133E-20 -1.67183128E-19 2.73231653E-18 1.72413556E-18 -1.35694678E-18 -9.53632044E-18 -3.50459882E-18 -7.25271961E-19 6.11557788E-18 1.41471443E-17 1.29121702E-17 6.22908029E-18 3.09198789E-18 -7.77221551E-18 1.018663E-18 5.80551088E-18 -4.48903639E-18 3.59099618E-18 -3.28688488E-19 1.73919687E-18 -2.97529852E-17 -1.35766676E-17 -4.98822997E-19 2.10350045E-18 3.04031889E-18 1.1773758E-19 4.68991555E-19 5.17473603E-18 -8.38562618E-19 7.9688595E-19 -1.91101221E-18 1.72794721E-19 4.87890978E-18 2.29376522E-18 2.43945489E-19 -1.32509834E-17 1.22650371E-18 -1.67712524E-19 -1.27393755E-18 -1.42301535E-18 -2.00651517E-18 3.71339244E-18 -9.62102373E-18 1.35525272E-20 2.22261445E-18 -1.04354459E-18 4.15046144E-19 tang * gmat * told 1.00104328 tcov is 0.00052924420619 0.00178502964487 0.00364975043567 0.00134358083022 0.00442899126569 -0.04492541914714 -0.08658756292097 0.17984327478982 -0.13072335424598 0.22018427235738 -0.43993441116698 0.20323569459540 0.68614546353888 0.33444096017277 0.14637644448392 -1.16821707054903 -1.01328613593994 0.26708415381561 3.09673028638610 0.82616599606238 -0.03606361816377 0.12019257646071 -0.95423010528711 -0.10680265632155 0.04886539657594 -0.04135520992344 -0.00908642223388 -0.09121842348802 -0.36600609101392 0.04341335961991 -1.38425599666804 1.37850606170036 -0.05495018182270 0.05712165174676 0.26743781548577 -0.06373096378314 0.13176877421493 -0.19423563324472 0.13196714827306 -0.14572323225514 0.01547680714979 0.00276794110148 1.54726520830369 -3.96814501430228 0.05635277960227 -0.71562580930215 1.02155961326928 0.14748573022283 -0.00046517930939 -0.51123097676438 0.03443799072900 0.14023480321988 -0.61603804115611 -0.05293164411713 0.13884810187173 -0.30012632788714 -0.42902782234349 0.14296581581867 detK is 2.52028514E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 6 |rgnorm| 6.29074512E-06 pred-step length 0.351111 pred-step by tangent would be -0.00003196063188 -0.00021555713567 0.00052459740125 0.00032446741415 0.00063745185114 0.00003826340874 -0.00007059660299 -0.00037617355871 0.00003215085432 -0.00064813436817 0.00024719956309 -0.00063906919017 0.00032191443730 -0.00074568710088 -0.00095260672539 -0.00436804095482 0.00483289278543 0.00035446755719 -0.00134778839439 0.04003942644771 0.00050188848792 -0.00140299378816 -0.05205545094270 0.00062953386800 0.00121704419239 0.04196593256780 -0.00001660922821 0.00219243066747 0.01023337453363 -0.00047130891179 -0.00352859848931 0.04021047493998 -0.00001983930298 -0.00164960585372 0.01027760092414 0.00018004297636 0.00236806179909 0.01092650256560 0.00060772778813 -0.00241087988942 0.01004189160690 -0.00068232655503 0.00207581174349 -0.05413064771669 0.00020993434313 -0.00024982529482 0.00174650088330 -0.00006928146648 -0.00020872102963 0.00068421339432 -0.00017342396952 0.00059470325068 0.00397618441031 -0.00006874728347 0.00020909615397 0.00042578767017 0.00017227991727 -0.00054198653107 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian 0.02110603 Ag is ... -0.00000183843682 -0.00001240519634 0.00003017001669 0.00001865114807 0.00003667421162 0.00000219907031 -0.00000405428504 -0.00002163889573 0.00000184808737 -0.00003727619603 0.00001420593760 -0.00003673203185 0.00001853187408 -0.00004285887682 -0.00005477202823 -0.00025127096107 0.00027782421374 0.00002037272154 -0.00007741162605 0.00230285949684 0.00002884134876 -0.00008059231826 -0.00299198667515 0.00003618765437 0.00007000239300 0.00241366670855 -0.00000096203634 0.00012602992483 0.00058854778342 -0.00002708258127 -0.00020293093066 0.00231273921142 -0.00000114434393 -0.00009484625675 0.00059066137606 0.00001035804268 0.00013614928732 0.00062795940719 0.00003494732250 -0.00013861738688 0.00057715090977 -0.00003920957299 0.00011925846998 -0.00311122655804 0.00001205278944 -0.00001432046864 0.00010048128124 -0.00000397883452 -0.00001200909794 0.00003933156687 -0.00000996385815 0.00003415756665 0.00022851502885 -0.00000394590078 0.00001203016977 0.00002447498771 0.00000989673464 -0.00003114572280 tang*gmat*Ag 0.0201844053 pred-step length set to 0.351111 pred-step by Branin used -0.00003197990568 -0.00021579039561 0.00052481231727 0.00032443973552 0.00063795383932 0.00003825318352 -0.00007052494360 -0.00037641208907 0.00003214777850 -0.00064842545545 0.00024711458083 -0.00063895963156 0.00032236494530 -0.00074553709031 -0.00095276828479 -0.00437089898487 0.00483279710730 0.00035438678434 -0.00134658774844 0.04005861319707 0.00050169992381 -0.00140191640356 -0.05204609185890 0.00062949009736 0.00121770294187 0.04198612255632 -0.00001673477769 0.00219231091465 0.01023788382932 -0.00047110587894 -0.00353001634188 0.04023047242930 -0.00001990604767 -0.00164986596767 0.01027465011500 0.00018017982677 0.00236833886097 0.01092345539562 0.00060791432409 -0.00241127185181 0.01003963337003 -0.00068205686019 0.00207452036299 -0.05412028889641 0.00020966022059 -0.00024910686686 0.00174788812960 -0.00006921246968 -0.00020890019996 0.00068417896358 -0.00017332292311 0.00059417639329 0.00397505586547 -0.00006863958191 0.00020926674786 0.00042574636758 0.00017215529884 -0.00054178488272 along NT |Ag| = 0.0201844057 at node 6 ketten-point nach predictor phi & psi is { 161.805974, -107.086969 }, smallest SVD of gmat(i,j) is 0.00691198305 Product of SVD of gmat(i,i) is 2.35954512E-14 vector of singular values 2.6623905634 2.1666926189 1.6550860100 0.7963226649 0.3268097595 7.3360241094 5.3265258588 4.4846891297 4.1998830498 3.8186819567 3.7218031761 3.4006242619 3.1798995183 3.0595766316 2.9229370742 2.7991145344 2.7551724447 2.6768830825 2.3639983307 2.0706597798 1.8854166635 1.7219956145 1.5510867383 1.4445330963 1.1496792440 0.9305230969 0.8950637062 0.8779110174 0.7048157463 0.6572451693 0.6273564535 0.5598242892 0.5072370822 0.4705474587 0.4498059568 0.4130524968 0.4149215934 0.3111355940 0.2981423039 0.2654478569 0.2561771331 0.2343982468 0.2495688676 0.2479634268 0.1997658884 0.1979270516 0.1842660911 0.1600268429 0.1662211852 0.1192056546 0.0992837946 0.0875739484 0.0710789617 0.0547943568 0.0344535224 0.0262888033 0.0069119831 0.0113241040 7 1.08234355658319 1.50768656598688 109.08831837671725 1.22974383478062 120.62414242012325 1.08149552443708 108.62415787439615 -52.79297870789196 1.08080220968369 113.32210248475738 -174.08580547975953 1.35505357245551 115.47808804058245 -116.37991209120479 1.46804023915380 127.48796562998041 179.10463351758125 1.53086431375786 103.63884214649725 161.80597415627051 1.23370088954248 118.50516084122101 69.26973661883437 1.08397589041980 109.03483933657112 -86.28674699416844 0.99424841842005 117.57127456056449 10.91411754074920 1.52710534620670 114.36926574118255 35.60276209847250 1.07602477556175 110.26174976837618 -67.45421622616736 1.08423969315468 109.46849076246670 -187.12797193544768 1.08314496381018 112.00265186389609 51.44355060673335 1.34377537897518 118.43561169598945 -107.08696892465254 1.45489197643103 123.12609112365828 176.63412143091213 1.08233492978891 110.56188097284969 120.57844191330342 0.99003436373290 119.15581766570354 -1.36027254656899 1.07693185821718 108.65575739277067 0.92065511054688 1.08357181243086 110.53208823815505 smallest SVD of gmat(i,j) is 0.00691198305 Product of SVD of gmat(i,i) is 2.35954512E-14 vector of singular values 2.6623905634 2.1666926189 1.6550860100 0.7963226649 0.3268097595 7.3360241094 5.3265258588 4.4846891297 4.1998830498 3.8186819567 3.7218031761 3.4006242619 3.1798995183 3.0595766316 2.9229370742 2.7991145344 2.7551724447 2.6768830825 2.3639983307 2.0706597798 1.8854166635 1.7219956145 1.5510867383 1.4445330963 1.1496792440 0.9305230969 0.8950637062 0.8779110174 0.7048157463 0.6572451693 0.6273564535 0.5598242892 0.5072370822 0.4705474587 0.4498059568 0.4130524968 0.4149215934 0.3111355940 0.2981423039 0.2654478569 0.2561771331 0.2343982468 0.2495688676 0.2479634268 0.1997658884 0.1979270516 0.1842660911 0.1600268429 0.1662211852 0.1192056546 0.0992837946 0.0875739484 0.0710789617 0.0547943568 0.0344535224 0.0262888033 0.0069119831 0.0113241040 kette( 7) angstroem,degree in Vri2 1 ch2 1.08234356 2 cc3 1.50768657 3 cch3 109.088318 4 oc4 1.22974383 5 occ4 120.624142 6 hc5 1.08149552 7 hcc5 108.624158 8 dih5 -52.7929787 9 hc6 1.08080221 10 hcc6 113.322102 11 dih6 -174.085805 12 nc7 1.35505357 13 ncc7 115.478088 14 dih7 -116.379912 15 cn8 1.46804024 16 cnc8 127.487966 17 dih8 179.104634 18 cc9 1.53086431 19 ccn9 103.638842 20 dih9 161.805974 21 oc10 1.23370089 22 occ10 118.505161 23 dih10 69.2697366 24 hc11 1.08397589 25 hcn11 109.034839 26 dih11 -86.286747 27 hn12 0.994248418 28 hnc12 117.571275 29 dih12 10.9141175 30 cc13 1.52710535 31 ccn13 114.369266 32 dih13 35.6027621 33 hc14 1.07602478 34 hcc14 110.26175 35 dih14 -67.4542162 36 hc15 1.08423969 37 hcc15 109.468491 38 dih15 -187.127972 39 hc16 1.08314496 40 hcc16 112.002652 41 dih16 51.4435506 42 nc17 1.34377538 43 ncc17 118.435612 44 dih17 -107.086969 45 cn18 1.45489198 46 cnc18 123.126091 47 dih18 176.634121 48 hc19 1.08233493 49 hcn19 110.561881 50 dih19 120.578442 51 hn20 0.990034364 52 hnc20 119.155818 53 dih20 -1.36027255 54 hc21 1.07693186 55 hcn21 108.655757 56 dih21 0.920655111 57 hc22 1.08357181 58 hcn22 110.532088 Energy -492.626649 at iter 1kete( 7) iterNT= 1 Diag of Hessian 0.37858040000000 0.32999710000000 0.25597130000000 0.81602550000000 0.64755530000000 0.38072920000000 0.25793910000000 0.20281170000000 0.37967250000000 0.27356480000000 0.19411340000000 0.52027170000000 0.69491150000000 0.13630870000000 0.37597750000000 0.56957120000000 0.05963060000000 0.31353250000000 0.50109120000000 0.43599750000000 0.80122360000000 0.66798880000000 0.15891790000000 0.36687100000000 0.31485480000000 0.26397700000000 0.53142260000000 0.34252300000000 0.05012350000000 0.31786830000000 0.52617980000000 0.40932610000000 0.39589330000000 0.27440990000000 0.21136950000000 0.37142200000000 0.27140130000000 0.21644980000000 0.37370220000000 0.26114290000000 0.20978770000000 0.55082560000000 0.73634110000000 0.14872660000000 0.38751060000000 0.43719260000000 0.05469840000000 0.37354890000000 0.29778930000000 0.21026010000000 0.54896590000000 0.31913100000000 0.04221720000000 0.39363060000000 0.29318160000000 0.21792460000000 0.37077370000000 0.29893980000000 eigenvalues of H -0.00353830201 -8.68596894E-05 0.0136936818 0.0254059534 0.0289592477 0.056251882 0.0699800406 0.0763456473 0.0830088178 0.126926854 0.141741622 0.147193437 0.148782569 0.181827058 0.190457685 0.206268731 0.213247515 0.221108251 0.240203587 0.261158621 0.265195599 0.270545364 0.275878038 0.281825173 0.295885016 0.301001665 0.317501961 0.341135665 0.350664108 0.354817108 0.356779911 0.362875708 0.368097372 0.37544702 0.380871273 0.381804914 0.384208315 0.393327306 0.39550253 0.40170987 0.40661712 0.407700235 0.413341531 0.428968639 0.465017022 0.487894114 0.494298004 0.509892808 0.529115879 0.545103882 0.572203309 0.596434582 0.673421771 0.787266835 0.834651945 0.893961292 1.16461144 1.24825494 first 10 eigenvector componentes phi psi of H 1 0.0483333343 0.00537770182 2 -0.571565633 -0.0298379517 3 0.272719542 -0.0185543484 4 0.0489245699 0.00807697982 5 -0.0695515668 -0.0108142967 6 0.0402386942 -0.00496291094 7 0.220438429 -0.0120985142 8 -0.00902540714 -0.0107610806 9 0.0823093874 0.0203608446 10 0.268815585 -0.0020146707 det of Hessian 2.55888855E-38 grad -0.00001300000000 0.00005610000000 0.00002750000000 -0.00013470000000 0.00038020000000 0.00005170000000 0.00013310000000 -0.00017560000000 0.00019650000000 -0.00026600000000 0.00059100000000 -0.00010080000000 -0.00019070000000 -0.00115660000000 -0.00037710000000 0.00099370000000 0.00120160000000 0.00004090000000 -0.00287630000000 -0.00098420000000 0.00012740000000 -0.00036050000000 0.00174620000000 0.00001700000000 -0.00053350000000 0.00013950000000 0.00008940000000 0.00031750000000 0.00010370000000 -0.00029070000000 0.00060550000000 -0.00282890000000 0.00023590000000 -0.00020690000000 -0.00015130000000 0.00002780000000 -0.00008810000000 0.00057010000000 -0.00028580000000 0.00019720000000 -0.00017630000000 0.00063010000000 -0.00246080000000 0.00476040000000 0.00009420000000 0.00163010000000 -0.00128530000000 -0.00007610000000 -0.00008490000000 0.00060760000000 -0.00000940000000 0.00000890000000 0.00071330000000 0.00011950000000 -0.00015370000000 0.00046310000000 0.00074140000000 -0.00010150000000 gradcont 0.00000181439819 0.00003157482985 -0.00007967420356 -0.00040916956370 0.00030642785514 0.00027941561817 -0.00020886700341 -0.00023934135363 -0.00010136801285 0.00008654018236 -0.00001354733922 -0.00036630723600 0.00021385608260 0.00025216428771 -0.00007170103204 0.00074160166232 0.00068373108098 -0.00067760626170 0.00051717442802 -0.00076532260168 -0.00041557264470 0.00038198038068 -0.00017536169646 0.00055628883740 -0.00096576952210 -0.00080316012864 0.00063468608024 -0.00004623033327 -0.00151147242484 -0.00027540335467 -0.00010097018085 -0.00188899165988 0.00026134550891 0.00038092643615 0.00091266129842 0.00011946539100 -0.00004982543374 0.00095792759674 -0.00016405898511 -0.00003530305784 0.00101649241386 0.00061285376064 -0.00049144227359 -0.00045743068640 -0.00007998700416 -0.00014254893618 -0.00010117791763 0.00007658438943 -0.00009611976955 0.00003809161705 -0.00008060899763 0.00008360215924 0.00014906656314 0.00021205100152 -0.00003461907965 0.00024798966417 -0.00015428531251 0.00010385138371 full gradient norm 0.00235838329 projector by dyadic product print rgeq leave out rgrad -0.00000739221047 0.00000230323939 0.00000649455107 -0.00002691638423 -0.00004219011332 -0.00000048095684 0.00000364560433 -0.00000717621944 0.00001324884373 -0.00001269899820 0.00000788493583 -0.00001098032019 -0.00012882422057 -0.00001185055698 0.00002647075183 0.00021716372057 0.00007490954022 -0.00000101585058 -0.00016488623705 0.00004449671387 -0.00002087375715 -0.00004180646941 0.00000341306981 -0.00000343516525 0.00000095085670 -0.00000345110946 0.00000556829884 0.00000498454262 0.00001197937458 -0.00002437752081 0.00003901820986 -0.00014001244246 -0.00002262860221 0.00001437006836 0.00001113580190 0.00000308770714 -0.00004352282557 -0.00003449574951 0.00000637533941 0.00000605991947 -0.00005416424491 -0.00005348003937 0.00009426098698 0.00023206242828 -0.00000740554256 -0.00000594883450 -0.00007021556962 -0.00001374898417 -0.00000534542645 0.00001165355300 -0.00002375213931 -0.00000564223387 -0.00000136050000 -0.00000292089693 0.00000769028182 0.00002322118712 0.00004118668659 PES reduced grad norm 0.000455552258 tang from rgeq is -0.00008241648628 -0.00071895753927 0.00136120409282 0.00097474729293 0.00203939978287 0.00008827633709 -0.00000757481184 -0.00114068287388 0.00009545614272 -0.00185927096769 0.00039087828128 -0.00183168332978 0.00127790097404 -0.00163211993922 -0.00318480058460 -0.01381075479688 0.01025224333484 0.00090212027866 -0.00074724865812 0.12134134206338 0.00117587644647 -0.00223329804904 -0.13860149660598 0.00181145187834 0.00304429791900 0.12797055832199 -0.00013919028961 0.00599577636214 0.02771447007910 -0.00094447748965 -0.01071188899862 0.12185471355174 0.00019711901698 -0.00551372751894 0.03729125656453 0.00047724642960 0.00700448699137 0.04016556551673 0.00152460204410 -0.00658341817722 0.03766326486039 -0.00166574845988 0.00451049866930 -0.14727199140203 0.00050019859679 -0.00066208702174 0.00870820972620 -0.00018867852857 -0.00055150545988 0.00171824707305 -0.00048537590767 0.00152640766878 0.01483225411619 -0.00019439048568 0.00060730345990 0.00103589597725 0.00045375842074 -0.00142012692360 test: rgeq*tang gives -1.57945175E-19 3.29495816E-19 8.75875081E-19 -9.13736792E-20 -5.11734955E-18 1.72123051E-19 -3.99500112E-19 8.16751519E-19 3.75262065E-19 4.19969523E-19 5.45806855E-19 8.51162233E-19 -3.55092093E-19 -1.5657404E-18 2.36957467E-19 1.08623505E-17 -1.90603589E-18 6.85186127E-18 -2.30477665E-18 2.27441052E-17 1.04303637E-17 -1.98713929E-18 -1.93096513E-17 3.61974236E-19 -5.54901872E-18 3.70047585E-17 -9.72773665E-18 6.14522403E-19 -2.28434198E-18 -1.07154962E-18 1.08690209E-17 7.73383432E-18 -2.70616439E-18 -2.53728719E-18 -1.04630804E-17 -1.69290122E-18 -5.84029217E-19 -5.18384164E-19 2.53972241E-18 -8.53465104E-19 7.04180841E-18 -4.92634362E-18 -1.73370704E-17 -1.02778978E-17 -2.73761049E-18 3.78454321E-18 2.25310764E-19 7.76051586E-18 2.58853269E-18 2.18195687E-18 -4.9700717E-18 -6.99649214E-19 3.7252509E-18 -3.04931861E-20 -4.7433845E-20 2.43945489E-18 4.21822408E-19 tang * gmat * told 0.999581014 tcov is 0.00048596431737 0.00176365558658 0.00350649385514 0.00141638898337 0.00471433595693 -0.03978009791417 -0.10428037562092 0.20294832448207 -0.14735056507106 0.25167379501809 -0.46045565023771 0.25047524202906 0.88175246849512 0.33385847129413 0.16421652955747 -1.44136510953916 -1.02094022166415 0.27129153741588 3.30907303645546 0.91275782874076 -0.03522308296191 0.14926347408533 -0.93526012621736 -0.11426214306487 0.04166898903457 -0.05661607637909 -0.00925659881422 -0.09927569456715 -0.41017242115192 0.04101888644258 -1.32413387006031 1.40021593954096 -0.05599927519695 0.04724928991534 0.28792581495694 -0.06253806083880 0.12581356746124 -0.16178920377747 0.13141452193733 -0.13260610191212 0.04720596891790 0.01177470849159 1.44084588565076 -3.89209828411698 0.04648840842634 -0.66127183729099 1.20366508847051 0.14773777122358 -0.01345422270643 -0.46505447695973 0.03776584891760 0.13941733257187 -0.56834325311758 -0.06189871799217 0.15659654646866 -0.28311111309351 -0.49700993469817 0.17078180310999 detK is 3.08207396E-36 dstep by linsolve dstep norm Chartesian whould be 0.0246718804 dstep norm by gmat whould be 0.0475826952 dstep is 0.00001079588661 -0.00010762461507 0.00001733417321 -0.00001540692116 0.00020232529721 0.00000601282659 0.00002713721344 0.00000156057095 0.00000154110609 -0.00003607996242 0.00006935224432 0.00014080800097 0.00043445588402 0.00000832837460 -0.00002486273201 -0.00200526448172 -0.00155105782665 -0.00004423063139 0.00070335416239 0.01233027509851 -0.00018149018960 0.00085315418679 0.00759853368353 -0.00005560524863 0.00022397641052 0.01296287190083 -0.00007614855066 -0.00010979617543 0.00219464601019 0.00016651026267 -0.00082468683243 0.01275236301992 0.00009281277948 -0.00048647799778 -0.00011622017106 -0.00003363093096 0.00043730196035 -0.00004043400629 0.00005630966908 -0.00012836182657 -0.00004088816759 0.00033939768653 -0.00092966608959 0.00722063730698 -0.00004791017257 0.00022895427432 0.00086273487979 0.00004444190846 -0.00003322418677 0.00000462420275 0.00002320150353 -0.00013186849235 0.00050001984707 0.00004835323227 -0.00001888900801 0.00005443636435 -0.00003166113946 0.00022908989510 dstep phi & psi is 0.01233027509851 0.00722063730698 point nach dstep addition in Bohr/radian 2.04534423648792 2.84900782731518 1.90396765056206 2.32386426451177 2.10549075161458 2.04373690449915 1.89587632464184 -0.92140973267943 2.04242225742688 1.97780770835794 -3.03830111082754 2.56082162759109 2.01590729048748 -2.03120430506396 2.77416986963976 2.22307947519448 3.12441447841806 2.89287082846192 1.80954236856151 2.83637725164618 2.33117593299922 2.06915837544970 1.21658350030623 2.04836250007114 1.90324090747525 -1.49302495231679 1.87878156357837 2.05189603477708 0.19268193057034 2.88597814827701 1.99529554797688 0.63413777962903 2.03348548462175 1.92394407956314 -1.17741437855009 2.04888298944171 1.91102287815430 -3.26603964155977 2.04690419084790 1.95468666902067 0.89781844188109 2.53970751472985 2.06616169360649 -1.86179954193095 2.74930020000690 2.14918462284612 3.08370970133582 2.04536158022689 1.92963561103961 2.10449542621246 1.87091750227419 2.07952945657038 -0.02324121463114 2.03515516332321 1.89638181405379 0.01612289919424 2.04762284724442 1.92937794381191 ketten-point nach dstep addition phi & psi { 162.512447, -106.673257 }, Nr j in vri2 is = 7 hypo |dstep| 0.0475826952 rg 0.000455552258 smallest SVD of gmat(i,j) is 0.00690263652 Product of SVD of gmat(i,i) is 2.38748247E-14 vector of singular values 2.6625405643 2.1666916384 1.6549481130 0.7963944102 0.3268327529 7.3146841012 5.3259418552 4.4892803973 4.1995559936 3.8193549430 3.7207247828 3.4006492337 3.1801673050 3.0593299764 2.9239370015 2.7994243111 2.7552201256 2.6756659708 2.3646609971 2.0705257812 1.8848469304 1.7210183734 1.5524940189 1.4438727030 1.1498567224 0.9304873845 0.8958016883 0.8777472051 0.7047135756 0.6573117307 0.6273059664 0.5597797286 0.5074525114 0.4705526322 0.4502115504 0.4129624179 0.4148365878 0.3111246702 0.2981753598 0.2653606136 0.2561581328 0.2343752600 0.2496070834 0.2479803737 0.1997778498 0.1979170877 0.1862320325 0.1602242709 0.1663754916 0.1189224291 0.0992497976 0.0875834356 0.0710240607 0.0549694306 0.0344778728 0.0263703158 0.0069026365 0.0112982097 7 1.08234926951883 1.50762961350845 109.08931155169113 1.22973568179123 120.63573480583180 1.08149870628704 108.62571272220613 -52.79288929376194 1.08080302520169 113.32003525516997 -174.08183188882938 1.35512808482085 115.50298052931446 -116.37943491048604 1.46802708236613 127.37307243748018 179.01576444964516 1.53084090792195 103.67914137181745 162.51244688512287 1.23360484909577 118.55404297577667 69.70510053276088 1.08394646539727 109.04767223970401 -85.54402913812874 0.99420812235315 117.56498370305688 11.03986149563209 1.52719345961957 114.32201466589852 36.33341868399229 1.07607388995642 110.23387663206167 -67.46087515151522 1.08422189643718 109.49354631936181 -187.13028863337487 1.08317476159586 111.99529727292601 51.44120788728046 1.34395498044839 118.38234575228702 -106.67325687836333 1.45486662346630 123.13920923738003 176.68355249874577 1.08235844742780 110.55997736715538 120.57870686060649 0.99004664143655 119.14826215758274 -1.33162351943711 1.07695744563894 108.65467513232406 0.92377408450058 1.08355505808186 110.54521412237484 smallest SVD of gmat(i,j) is 0.00690263652 Product of SVD of gmat(i,i) is 2.38748247E-14 vector of singular values 2.6625405643 2.1666916384 1.6549481130 0.7963944102 0.3268327529 7.3146841012 5.3259418552 4.4892803973 4.1995559936 3.8193549430 3.7207247828 3.4006492337 3.1801673050 3.0593299764 2.9239370015 2.7994243111 2.7552201256 2.6756659708 2.3646609971 2.0705257812 1.8848469304 1.7210183734 1.5524940189 1.4438727030 1.1498567224 0.9304873845 0.8958016883 0.8777472051 0.7047135756 0.6573117307 0.6273059664 0.5597797286 0.5074525114 0.4705526322 0.4502115504 0.4129624179 0.4148365878 0.3111246702 0.2981753598 0.2653606136 0.2561581328 0.2343752600 0.2496070834 0.2479803737 0.1997778498 0.1979170877 0.1862320325 0.1602242709 0.1663754916 0.1189224291 0.0992497976 0.0875834356 0.0710240607 0.0549694306 0.0344778728 0.0263703158 0.0069026365 0.0112982097 kette( 7) angstroem,degree in Vri2 1 ch2 1.08234927 2 cc3 1.50762961 3 cch3 109.089312 4 oc4 1.22973568 5 occ4 120.635735 6 hc5 1.08149871 7 hcc5 108.625713 8 dih5 -52.7928893 9 hc6 1.08080303 10 hcc6 113.320035 11 dih6 -174.081832 12 nc7 1.35512808 13 ncc7 115.502981 14 dih7 -116.379435 15 cn8 1.46802708 16 cnc8 127.373072 17 dih8 179.015764 18 cc9 1.53084091 19 ccn9 103.679141 20 dih9 162.512447 21 oc10 1.23360485 22 occ10 118.554043 23 dih10 69.7051005 24 hc11 1.08394647 25 hcn11 109.047672 26 dih11 -85.5440291 27 hn12 0.994208122 28 hnc12 117.564984 29 dih12 11.0398615 30 cc13 1.52719346 31 ccn13 114.322015 32 dih13 36.3334187 33 hc14 1.07607389 34 hcc14 110.233877 35 dih14 -67.4608752 36 hc15 1.0842219 37 hcc15 109.493546 38 dih15 -187.130289 39 hc16 1.08317476 40 hcc16 111.995297 41 dih16 51.4412079 42 nc17 1.34395498 43 ncc17 118.382346 44 dih17 -106.673257 45 cn18 1.45486662 46 cnc18 123.139209 47 dih18 176.683552 48 hc19 1.08235845 49 hcn19 110.559977 50 dih19 120.578707 51 hn20 0.990046641 52 hnc20 119.148262 53 dih20 -1.33162352 54 hc21 1.07695745 55 hcn21 108.654675 56 dih21 0.923774085 57 hc22 1.08355506 58 hcn22 110.545214 Energy -492.626652 at iter 1kete( 7) iterNT= 2 Diag of Hessian 0.37857070000000 0.33004900000000 0.25599080000000 0.81613670000000 0.64747100000000 0.38072380000000 0.25794780000000 0.20281290000000 0.37966980000000 0.27351310000000 0.19410370000000 0.52009010000000 0.69440290000000 0.13655490000000 0.37594590000000 0.56832420000000 0.05960440000000 0.31358020000000 0.49916350000000 0.43656680000000 0.80173350000000 0.66716170000000 0.15821260000000 0.36699050000000 0.31486370000000 0.26383000000000 0.53156020000000 0.34243590000000 0.04962170000000 0.31776760000000 0.52471050000000 0.41148200000000 0.39580140000000 0.27448050000000 0.21180810000000 0.37149360000000 0.27127260000000 0.21619470000000 0.37358780000000 0.26103660000000 0.20982280000000 0.55031500000000 0.73712740000000 0.14865630000000 0.38754150000000 0.43694460000000 0.05461080000000 0.37349300000000 0.29782930000000 0.21029420000000 0.54893570000000 0.31918300000000 0.04219040000000 0.39356640000000 0.29321180000000 0.21793960000000 0.37080250000000 0.29888680000000 eigenvalues of H -0.00362983497 -0.000157166552 0.0135570854 0.0254028507 0.0289192138 0.0560738273 0.069242308 0.0763109953 0.0830186601 0.127028979 0.141717126 0.147201373 0.148855929 0.181818963 0.190636468 0.206217827 0.213285154 0.221011247 0.240136055 0.261150691 0.265206085 0.270457704 0.275905612 0.281772051 0.296190782 0.300727933 0.317096912 0.340980572 0.350616526 0.354784183 0.356782191 0.362829307 0.368144671 0.375393164 0.380831006 0.381794213 0.384210906 0.393293273 0.395495765 0.401604821 0.40662626 0.407810905 0.413333511 0.428760766 0.464847989 0.487694169 0.494281039 0.509446577 0.52931988 0.545041124 0.572465807 0.59635336 0.672466625 0.787125753 0.834572101 0.894402453 1.16396281 1.24819195 first 10 eigenvector componentes phi psi of H 1 0.0478105876 0.0055493619 2 -0.565410694 -0.030191371 3 0.269685018 -0.0188425904 4 0.0482793918 0.00833089392 5 -0.0687519002 -0.0105920704 6 0.0397857955 -0.00489583014 7 0.217990689 -0.0123872191 8 -0.00896894898 -0.0108111705 9 0.0813972248 0.0206416196 10 0.265876587 -0.00222200024 det of Hessian 4.60800244E-38 grad -0.00000760000000 0.00005890000000 0.00002480000000 -0.00011730000000 0.00043510000000 0.00005320000000 0.00013590000000 -0.00017540000000 0.00019360000000 -0.00026390000000 0.00060230000000 -0.00010190000000 -0.00009380000000 -0.00119000000000 -0.00041670000000 0.00087840000000 0.00116060000000 0.00004130000000 -0.00281840000000 -0.00108240000000 0.00015940000000 -0.00033330000000 0.00180740000000 0.00002250000000 -0.00055320000000 0.00014760000000 0.00008670000000 0.00032560000000 0.00010160000000 -0.00027680000000 0.00060400000000 -0.00278840000000 0.00026680000000 -0.00022880000000 -0.00016990000000 0.00002670000000 -0.00004860000000 0.00062580000000 -0.00030310000000 0.00019830000000 -0.00012590000000 0.00071520000000 -0.00269180000000 0.00469780000000 0.00010360000000 0.00171410000000 -0.00126200000000 -0.00006330000000 -0.00008560000000 0.00062000000000 0.00001750000000 0.00001510000000 0.00074310000000 0.00012890000000 -0.00016700000000 0.00045620000000 0.00072460000000 -0.00006330000000 gradcont 0.00002057764157 0.00000750231907 -0.00009185394644 -0.00039273475514 0.00034371089632 0.00029468941530 -0.00021136266277 -0.00026467507740 -0.00009210000443 0.00007185262462 -0.00000088529381 -0.00035571321421 0.00022549723430 0.00026258866861 -0.00009923580713 0.00072090390241 0.00069384592977 -0.00066661712897 0.00045071314347 -0.00073587247722 -0.00048814390168 0.00047593861035 -0.00013874586362 0.00059489755829 -0.00099695500405 -0.00085610709900 0.00060721594879 -0.00005590824973 -0.00154996175627 -0.00031901116881 -0.00006155700415 -0.00188922858871 0.00035005725537 0.00034256143155 0.00087404084218 0.00012461371916 -0.00003736334205 0.00101169905122 -0.00024532389333 -0.00000685358513 0.00099828823131 0.00075320354877 -0.00057621378152 -0.00059498935004 -0.00007561895988 -0.00017089331989 -0.00010587285547 0.00008688353511 -0.00011920237514 0.00010261127863 -0.00009164649534 0.00010792512799 0.00030951368001 0.00027095503923 -0.00004838662754 0.00036722426654 -0.00019405639641 0.00015188572554 full gradient norm 0.00244057247 projector by dyadic product print rgeq leave out rgrad -0.00000172400611 0.00000253029587 0.00000278992118 -0.00000436140550 -0.00000749181125 -0.00000147662115 0.00000025417486 0.00000107900304 0.00000158447073 0.00000151565638 -0.00000870377183 -0.00000778450458 -0.00002896488094 0.00000949949925 0.00000617237411 0.00006472423540 -0.00001997680705 -0.00000262056453 0.00002269284415 -0.00000450369642 0.00000403473773 0.00000063572077 -0.00001873939042 0.00000108747988 0.00000681209600 -0.00000218804773 -0.00000114112905 -0.00000186216818 0.00000549264225 0.00000225991339 0.00001042502362 0.00002908927546 -0.00000409327781 0.00000305277601 0.00000030463668 0.00000080578962 -0.00000189082820 -0.00000771181623 0.00000304924117 -0.00000198175797 0.00000207715514 -0.00000107369633 -0.00001453783305 -0.00004711486570 -0.00000286504190 -0.00000019632020 0.00001119840571 0.00000203308465 -0.00000224056120 -0.00000444884260 0.00000246143936 -0.00000013774688 -0.00000574064554 0.00000062406551 0.00000210911240 -0.00000471694474 -0.00000910249178 PES reduced grad norm 0.000102961259 tang from rgeq is -0.00012339981032 -0.00143354912872 0.00170170080224 0.00041876553437 0.00474232333001 0.00005714655262 0.00056879949278 -0.00176011746779 0.00022786417099 -0.00246572457094 -0.00000406428244 -0.00070152321681 0.00370561424821 -0.00111320645296 -0.00288556432170 -0.02970756181578 -0.00232054864376 -0.00007014636203 0.00407255807264 0.22703956950729 -0.00030699176309 0.00274580017307 -0.06280585210393 0.00089070274111 0.00595286375432 0.23862248355953 -0.00079568732443 0.00364039474651 0.04867570652709 0.00016696740354 -0.01880203870010 0.23239582644846 0.00062492108667 -0.00827285040530 0.01907970226801 0.00023749513717 0.01031759746096 0.02037524332823 0.00232912951649 -0.00871324002200 0.01892464060487 0.00011964377735 -0.00066231033584 -0.06713565176723 0.00009774120169 0.00004613249447 0.00673353725191 -0.00009332139340 -0.00045453354421 0.00155686755149 -0.00045867691930 0.00073715417612 0.00636523926372 -0.00006366690617 0.00076524148185 0.00112323861865 0.00044668596921 -0.00090456266252 test: rgeq*tang gives -2.36838353E-19 7.38573025E-19 -4.06372328E-19 -1.38691057E-18 5.82112805E-18 7.1771153E-19 -5.49661517E-19 -5.43821622E-19 -3.5432447E-19 -1.30027498E-18 1.36668766E-18 -4.29122773E-18 9.64368186E-18 -1.10929552E-17 -2.60356752E-18 -5.53753083E-18 -2.61521422E-19 7.29983582E-18 -9.20978924E-18 -9.8515861E-17 -4.70611505E-18 6.6559849E-18 2.44276096E-17 1.18122186E-17 -1.21991803E-17 7.4089196E-17 -3.25424764E-18 -2.59500455E-18 1.12235836E-18 -1.22896474E-17 4.57712252E-17 2.06925914E-17 3.9910869E-18 -3.05561842E-18 1.47171975E-20 3.18917169E-18 2.96143894E-19 1.12394919E-17 -4.58668341E-19 -4.04433086E-18 4.78885959E-18 8.83709474E-18 -3.31799746E-17 4.32495023E-18 6.91178885E-19 3.33764863E-17 -7.83505476E-18 -2.06676039E-19 1.44334414E-18 1.30781887E-18 7.31942346E-19 -9.92722614E-19 5.2986146E-18 4.48927462E-20 3.5914197E-19 3.42201311E-18 3.98783112E-18 tang * gmat * told 0.893567582 tcov is 0.00062756959810 0.00288388143804 0.00542235572087 0.00200089786348 0.00937504424898 0.00977611704023 -0.25850033952630 0.11793941844571 -0.18905719200756 0.37339522204549 -0.49074164563483 0.28590912802929 1.12801023777554 0.51262251559895 0.18182771058772 -1.85175083112035 -0.35483978270222 0.26747725341917 3.55493968922223 1.71237042685104 -0.02143724671327 0.11579574840504 -0.56962002381212 -0.11202040075670 -0.07399528552517 -0.01529799408865 -0.01755752011203 -0.09749431799103 -0.76241364567758 0.03160789599378 -1.03617916250131 1.36441857201131 -0.05783608986218 0.04352620900542 0.27306956831798 -0.04770186898390 0.09652757961416 -0.12277822101136 0.11769298986304 -0.11420176760533 0.10041039524366 -0.03276368452268 1.52013451047041 -2.91601710603741 0.05196071501022 -0.69470440056864 1.48897123234094 0.11605372071735 -0.02417704626166 -0.30819017716667 0.01721373074946 0.12265775372130 -0.33130914763591 -0.03023535456992 0.12178146164679 -0.09836004045461 -0.48702244155078 0.22355629375081 detK is 6.23595071E-36 dstep by linsolve dstep norm Chartesian whould be 0.057999286 dstep norm by gmat whould be 0.118903852 dstep is 0.00001170546093 0.00014857083032 -0.00005741872096 0.00018204126619 -0.00068323143339 0.00001383747285 -0.00017378886156 0.00015071323561 -0.00003907876275 0.00012066349477 0.00014511171461 -0.00032845137047 -0.00052500558487 -0.00020601011479 -0.00014203111174 0.00361925457347 0.00378371905122 0.00026746772980 -0.00128234382481 -0.02495748216615 0.00042153025211 -0.00143576889105 -0.02369341277416 0.00027196930524 -0.00076947476052 -0.02612277797267 0.00016153036441 0.00088045728338 -0.00487682556241 -0.00032506167905 0.00185645461743 -0.02631348965026 -0.00009285163742 0.00055671051813 0.00588294776017 0.00007860620696 -0.00070888342583 0.00645132038544 -0.00018849164189 0.00043276596674 0.00605056775558 -0.00051857112740 0.00155841977604 -0.02491772924820 0.00012359040707 -0.00024167889240 0.00055108575643 -0.00003386312646 -0.00002796162936 0.00009181978120 -0.00002359895903 0.00026336197259 0.00237879355578 -0.00004543268814 -0.00003393129782 0.00001163935010 0.00002325227626 -0.00017268618269 dstep phi & psi is -0.02495748216615 -0.02491772924820 point nach dstep addition in Bohr/radian 2.04535594194885 2.84915639814550 1.90391023184110 2.32404630577796 2.10480752018119 2.04375074197201 1.89570253578028 -0.92125901944383 2.04238317866413 1.97792837185272 -3.03815599911293 2.56049317622062 2.01538228490261 -2.03141031517875 2.77402783852802 2.22669872976795 3.12819819746928 2.89313829619172 1.80826002473669 2.81141976948003 2.33159746325132 2.06772260655865 1.19289008753206 2.04863446937638 1.90247143271474 -1.51914773028947 1.87894309394277 2.05277649206046 0.18780510500793 2.88565308659796 1.99715200259432 0.60782428997877 2.03339263298434 1.92450079008126 -1.17153143078992 2.04896159564866 1.91031399472847 -3.25958832117433 2.04671569920602 1.95511943498740 0.90386900963667 2.53918894360246 2.06772011338253 -1.88671727117914 2.74942379041396 2.14894294395372 3.08426078709226 2.04532771710043 1.92960764941025 2.10458724599366 1.87089390331516 2.07979281854297 -0.02086242107535 2.03510973063508 1.89634788275598 0.01613453854434 2.04764609952068 1.92920525762922 ketten-point nach dstep addition phi & psi { 161.082488, -108.100938 }, Nr j in vri2 is = 7 hypo |dstep| 0.118903852 rg 0.000102961259 smallest SVD of gmat(i,j) is 0.00691490038 Product of SVD of gmat(i,i) is 2.27657064E-14 vector of singular values 2.6620287984 2.1667197678 1.6554093126 0.7961539681 0.3267583794 7.3576990955 5.3256873652 4.4801797876 4.2002780079 3.8174175895 3.7230212981 3.4005771786 3.1795388350 3.0602582605 2.9221432710 2.7983189167 2.7541994679 2.6778366418 2.3630215133 2.0707393639 1.8859699861 1.7228151753 1.5495999041 1.4447434877 1.1495323053 0.9307774213 0.8938137789 0.8785600652 0.7051139325 0.6571967451 0.6271682264 0.5596971104 0.5070545381 0.4704911402 0.4492710921 0.4131475992 0.4149360215 0.3111649427 0.2981765359 0.2655326613 0.2561694309 0.2343358039 0.2495619550 0.2479563767 0.1996745416 0.1976483609 0.1801134499 0.1598056754 0.1656524597 0.1193998151 0.0993559725 0.0873966984 0.0710387821 0.0545941089 0.0343839770 0.0261858393 0.0069149004 0.0113730126 7 1.08235546378035 1.50770823378508 109.08602170128934 1.22983201385503 120.59658852796450 1.08150602876038 108.61575535383533 -52.78425406137804 1.08078234561653 113.32694876421520 -174.07351759995996 1.35495427588710 115.47289992484744 -116.39123842069208 1.46795192275862 127.58044045112995 179.23255558382260 1.53098244571144 103.60566848220181 161.08248847865252 1.23382791323936 118.47177947732638 68.34756796802397 1.08409038531726 109.00358458314314 -87.04075407671434 0.99429360051805 117.61543018982717 10.76043997131982 1.52702144443279 114.42838168115891 34.82576677109242 1.07602475499902 110.26577379540788 -67.12380707115064 1.08426349303944 109.45293029058043 -186.76065520013898 1.08307501614115 112.02009293652895 51.78787988601844 1.34368056449878 118.47163662885575 -108.10093761039413 1.45493202467575 123.12536205674066 176.71512738698382 1.08234052783777 110.55837528379260 120.58396774658576 0.99003415340856 119.16335168721318 -1.19532868730204 1.07693340370217 108.65273101215074 0.92444097014272 1.08356736265327 110.53531993284996 smallest SVD of gmat(i,j) is 0.00691490038 Product of SVD of gmat(i,i) is 2.27657064E-14 vector of singular values 2.6620287984 2.1667197678 1.6554093126 0.7961539681 0.3267583794 7.3576990955 5.3256873652 4.4801797876 4.2002780079 3.8174175895 3.7230212981 3.4005771786 3.1795388350 3.0602582605 2.9221432710 2.7983189167 2.7541994679 2.6778366418 2.3630215133 2.0707393639 1.8859699861 1.7228151753 1.5495999041 1.4447434877 1.1495323053 0.9307774213 0.8938137789 0.8785600652 0.7051139325 0.6571967451 0.6271682264 0.5596971104 0.5070545381 0.4704911402 0.4492710921 0.4131475992 0.4149360215 0.3111649427 0.2981765359 0.2655326613 0.2561694309 0.2343358039 0.2495619550 0.2479563767 0.1996745416 0.1976483609 0.1801134499 0.1598056754 0.1656524597 0.1193998151 0.0993559725 0.0873966984 0.0710387821 0.0545941089 0.0343839770 0.0261858393 0.0069149004 0.0113730126 kette( 7) angstroem,degree in Vri2 1 ch2 1.08235546 2 cc3 1.50770823 3 cch3 109.086022 4 oc4 1.22983201 5 occ4 120.596589 6 hc5 1.08150603 7 hcc5 108.615755 8 dih5 -52.7842541 9 hc6 1.08078235 10 hcc6 113.326949 11 dih6 -174.073518 12 nc7 1.35495428 13 ncc7 115.4729 14 dih7 -116.391238 15 cn8 1.46795192 16 cnc8 127.58044 17 dih8 179.232556 18 cc9 1.53098245 19 ccn9 103.605668 20 dih9 161.082488 21 oc10 1.23382791 22 occ10 118.471779 23 dih10 68.347568 24 hc11 1.08409039 25 hcn11 109.003585 26 dih11 -87.0407541 27 hn12 0.994293601 28 hnc12 117.61543 29 dih12 10.76044 30 cc13 1.52702144 31 ccn13 114.428382 32 dih13 34.8257668 33 hc14 1.07602475 34 hcc14 110.265774 35 dih14 -67.1238071 36 hc15 1.08426349 37 hcc15 109.45293 38 dih15 -186.760655 39 hc16 1.08307502 40 hcc16 112.020093 41 dih16 51.7878799 42 nc17 1.34368056 43 ncc17 118.471637 44 dih17 -108.100938 45 cn18 1.45493202 46 cnc18 123.125362 47 dih18 176.715127 48 hc19 1.08234053 49 hcn19 110.558375 50 dih19 120.583968 51 hn20 0.990034153 52 hnc20 119.163352 53 dih20 -1.19532869 54 hc21 1.0769334 55 hcn21 108.652731 56 dih21 0.92444097 57 hc22 1.08356736 58 hcn22 110.53532 Energy -492.626705 at iter 1kete( 7) iterNT= 3 Diag of Hessian 0.37855100000000 0.32999290000000 0.25598170000000 0.81549810000000 0.64859850000000 0.38070180000000 0.25796770000000 0.20285550000000 0.37972250000000 0.27353880000000 0.19409730000000 0.52054010000000 0.69578480000000 0.13620690000000 0.37636300000000 0.57344990000000 0.05975420000000 0.31350380000000 0.50508730000000 0.43625880000000 0.80039390000000 0.66879400000000 0.15995040000000 0.36653880000000 0.31489390000000 0.26404440000000 0.53129370000000 0.34242300000000 0.05072060000000 0.31788440000000 0.52958200000000 0.40772370000000 0.39590680000000 0.27454540000000 0.21125310000000 0.37132990000000 0.27140280000000 0.21678000000000 0.37389570000000 0.26112400000000 0.20971190000000 0.55097130000000 0.73738250000000 0.14890590000000 0.38743320000000 0.43725080000000 0.05480440000000 0.37353880000000 0.29780340000000 0.21028430000000 0.54897080000000 0.31925070000000 0.04234900000000 0.39363130000000 0.29319410000000 0.21792750000000 0.37079660000000 0.29891980000000 eigenvalues of H -0.00336661343 0.000140731518 0.0139676681 0.025418643 0.0290520051 0.0565025345 0.0709093686 0.0763819711 0.0830290176 0.126927424 0.141737979 0.147207455 0.148712013 0.181827086 0.190263582 0.20634361 0.213228795 0.221135472 0.240274383 0.261273118 0.26525451 0.270768181 0.275914303 0.281851549 0.2954684 0.301625377 0.318376234 0.341573905 0.350702387 0.354852554 0.356773789 0.363035399 0.36810172 0.375488398 0.380869645 0.381796104 0.384235409 0.393332598 0.395494385 0.401802495 0.4066128 0.407615397 0.413360921 0.429169832 0.46509025 0.48807843 0.494279856 0.510425949 0.528912088 0.545106632 0.571784563 0.596440321 0.675634285 0.787803617 0.834554331 0.895069693 1.16716895 1.25266991 first 10 eigenvector componentes phi psi of H 1 0.0496443115 0.00518338281 2 -0.58494234 -0.0295055988 3 0.27995346 -0.0183905756 4 0.0503449656 0.0080501576 5 -0.0711235354 -0.0108972036 6 0.0413761713 -0.00514140095 7 0.226795226 -0.011790993 8 -0.00896819276 -0.0108732036 9 0.0843216506 0.0201949639 10 0.275246011 -0.00159457974 det of Hessian -4.18916596E-38 grad -0.00000260000000 0.00004810000000 0.00001570000000 -0.00010160000000 0.00042080000000 0.00005730000000 0.00013260000000 -0.00017630000000 0.00018560000000 -0.00026620000000 0.00061940000000 -0.00006990000000 -0.00003420000000 -0.00118840000000 -0.00041830000000 0.00072110000000 0.00119600000000 0.00004280000000 -0.00287820000000 -0.00106510000000 0.00014340000000 -0.00034070000000 0.00180210000000 0.00001950000000 -0.00055440000000 0.00014720000000 0.00008880000000 0.00033200000000 0.00011450000000 -0.00028170000000 0.00058420000000 -0.00282490000000 0.00026590000000 -0.00022930000000 -0.00016720000000 0.00002520000000 -0.00005340000000 0.00062810000000 -0.00030350000000 0.00020120000000 -0.00013630000000 0.00069200000000 -0.00258060000000 0.00479440000000 0.00010840000000 0.00168180000000 -0.00128410000000 -0.00007030000000 -0.00007780000000 0.00062430000000 0.00000610000000 0.00001260000000 0.00074770000000 0.00012410000000 -0.00016870000000 0.00046630000000 0.00074580000000 -0.00006570000000 gradcont 0.00003504965346 -0.00001434492902 -0.00009165995390 -0.00035273311563 0.00033407582048 0.00028628666638 -0.00021005790348 -0.00025310313633 -0.00009151409241 0.00007136254293 0.00001089133432 -0.00030276657112 0.00019633218195 0.00026318723819 -0.00007404505289 0.00066161234468 0.00070646354597 -0.00065790633693 0.00043467549946 -0.00075260455864 -0.00047866915206 0.00045934111001 -0.00015278751999 0.00057073497023 -0.00098800855759 -0.00087115145699 0.00055962831089 -0.00004326231497 -0.00152895579684 -0.00032640700655 -0.00005713750577 -0.00188135105339 0.00034557424247 0.00034058887377 0.00085751845791 0.00012053059963 -0.00003635621245 0.00098986178441 -0.00023668227425 -0.00000266580725 0.00097493006752 0.00072404509989 -0.00055412817301 -0.00055781533454 -0.00008103155719 -0.00016140817939 -0.00010129982161 0.00008267240692 -0.00010964252297 0.00008760902536 -0.00008741966669 0.00009747210192 0.00026510686961 0.00024450361184 -0.00004233496504 0.00032924351731 -0.00018437614383 0.00013652488303 full gradient norm 0.00240034734 projector by dyadic product print rgeq leave out rgrad 0.00000306898119 -0.00000628378567 -0.00000553465836 0.00000735974020 -0.00000619919351 0.00000454964959 0.00000173301045 -0.00000603839539 0.00000034922478 -0.00001013500209 0.00002992204046 0.00002089978350 0.00002835096197 -0.00003115916142 -0.00001032552303 -0.00006390976845 0.00005701520254 0.00000042676770 -0.00013719955145 -0.00002517824676 -0.00000649170609 -0.00001852891633 0.00004029594684 -0.00000115815180 -0.00001411726707 0.00000268902182 0.00000405353540 0.00001607440408 0.00002177852796 -0.00001247143559 0.00001153681518 -0.00010667156065 0.00000455035861 -0.00000561545398 -0.00000299171429 0.00000021804898 -0.00000833640374 0.00001690695996 -0.00000813647145 0.00000797421734 -0.00001283151133 0.00000096080114 0.00000234156616 0.00021664964524 0.00000568574756 0.00002789875834 -0.00005575668545 -0.00000726861590 0.00000262266538 0.00002185064282 -0.00000840874847 -0.00000210091733 0.00002524119351 0.00000034325805 -0.00000554864298 0.00002162127192 0.00003794602642 PES reduced grad norm 0.000315811521 tang from rgeq is 0.00015189084915 0.00179087572571 -0.00195384287343 0.00028140782651 -0.00643873409258 -0.00003585160984 -0.00090853909821 0.00205987272482 -0.00032616795161 0.00272833766546 0.00006867623804 -0.00069673909001 -0.00504552529915 0.00097181280068 0.00204188649469 0.03935002046739 0.01404834098743 0.00092289920158 -0.00642408646647 -0.29731145746275 0.00161337472319 -0.00725011729066 -0.02369580417672 0.00005197461267 -0.00947231153121 -0.31227279468815 0.00116326878132 -0.00008416479252 -0.06973128303110 -0.00124654839182 0.02358550389466 -0.30895005507231 -0.00070351631808 0.00912089637756 0.00680354278520 0.00008003276533 -0.01189371855540 0.00826149571808 -0.00296696871199 0.00995615133627 0.00769387343292 -0.00174426882898 0.00579677756655 -0.02536428685470 0.00030148615676 -0.00089510344572 -0.00234478166812 -0.00001191438950 0.00032301015429 -0.00135420660909 0.00036467934138 0.00024212823195 0.00256792975012 -0.00008107514489 -0.00086099142257 -0.00118982268265 -0.00042688299139 0.00032360908349 test: rgeq*tang gives 4.53659762E-19 -2.31653585E-19 -9.28924655E-19 -1.29506044E-18 -1.04006646E-17 -3.24885525E-20 -8.05783725E-19 8.91793345E-19 1.12182235E-18 8.2684974E-19 -1.66407563E-18 3.59200203E-18 -2.16924476E-18 5.45939204E-18 8.59029051E-18 1.28143379E-17 3.91736856E-18 2.95717731E-18 9.66612824E-18 -2.21261946E-17 -1.70882544E-17 8.97812572E-18 -2.07134496E-17 -1.44081297E-17 2.78143121E-17 -2.9695784E-19 -1.64413975E-17 5.90100061E-18 2.03476505E-18 2.57134056E-18 3.42521595E-17 -4.01530675E-17 -2.60131097E-18 1.64113957E-18 -1.28929002E-18 8.83806089E-18 -1.12657367E-18 1.0523855E-18 -2.80741129E-18 -1.70062511E-17 -4.54507953E-18 -5.85299767E-18 9.27331671E-18 2.94089839E-18 -5.08219768E-19 -1.80460369E-17 -1.50305996E-18 7.69952949E-19 9.48676901E-20 -3.90651595E-18 -6.81006549E-18 4.95111933E-18 -5.31656111E-18 -3.24837135E-19 -1.30951294E-18 -3.40168432E-18 -7.52165257E-19 tang * gmat * told -0.630460334 tcov is -0.00073277662305 -0.00359618120770 -0.00670129395406 -0.00218122594616 -0.01225013465228 -0.05862391604175 0.37165379997139 0.00721606980033 0.19292796392482 -0.42402443245254 0.42954966605225 -0.24931230979810 -1.09340115885268 -0.61982700472732 -0.16120795293610 1.80367795687126 -0.41229572222694 -0.19690182418730 -3.11910940527869 -2.20739391484311 0.00346285017040 -0.06775590251401 0.10796099482160 0.08845032522086 0.16998633226033 -0.02858929568969 0.02335428999615 0.07927314911932 0.97464036191344 -0.01683165563177 0.57889197210195 -1.11712697822759 0.05077970536914 -0.03692512886375 -0.20482065136267 0.02472893598991 -0.05362785679354 0.07815718696303 -0.08478556591726 0.08396546604299 -0.12782525782341 0.07792034481846 -1.23785314662592 1.41841967844151 -0.03087958055108 0.57291145198760 -1.49864978945900 -0.06217646002506 0.03058583711132 0.08465398706194 0.00458835077127 -0.07908461933635 0.03403895872234 -0.00193433237640 -0.07060378890466 -0.09268221307381 0.41415576781159 -0.21911634444809 detK is 5.79987842E-36 bif of branches dstep by linsolve dstep norm Chartesian whould be 0.0660443413 dstep norm by gmat whould be 0.177147057 dstep is -0.00000351204360 0.00015045389917 0.00001379498123 0.00026397332172 -0.00046823483715 0.00000758010493 -0.00009818999317 0.00002259111825 -0.00001167931634 -0.00001584672116 0.00003007497215 -0.00059682740746 -0.00060757738886 -0.00016794488976 -0.00048842660579 0.00331611922300 0.00442472047153 0.00038248279576 -0.00098635504953 -0.01826858666609 0.00050474845087 -0.00142817906788 -0.03611832126697 0.00046232900347 -0.00078636204668 -0.01901288068522 0.00015199295981 0.00124322434985 -0.00516005315407 -0.00038388579432 0.00117408304643 -0.02002294342461 -0.00005654002148 0.00009340965135 0.01043456441733 0.00011877866398 -0.00017908855649 0.01134841461481 -0.00010794218655 0.00001958380191 0.01066675827528 -0.00060951942869 0.00168591002846 -0.03892209119398 0.00014851400239 -0.00019830161246 0.00225487224893 -0.00003364211409 -0.00010398854934 0.00017834825543 -0.00004763490977 0.00035057792588 0.00450260698028 -0.00003951215263 0.00001827579500 0.00004560132618 0.00001123564336 -0.00025346473779 dstep phi & psi is -0.01826858666609 -0.03892209119398 point nach dstep addition in Bohr/radian 2.04535242990526 2.84930685204468 1.90392402682233 2.32431027909968 2.10433928534404 2.04375832207695 1.89560434578711 -0.92123642832558 2.04237149934778 1.97791252513155 -3.03812592414078 2.55989634881316 2.01477470751375 -2.03157826006851 2.77353941192222 2.23001484899095 3.13262291794081 2.89352077898749 1.80727366968716 2.79315118281393 2.33210221170220 2.06629442749078 1.15677176626510 2.04909679837985 1.90168507066806 -1.53816061097469 1.87909508690259 2.05401971641031 0.18264505185386 2.88526920080364 1.99832608564075 0.58780134655416 2.03333609296286 1.92459419973261 -1.16109686637259 2.04908037431265 1.91013490617198 -3.24823990655952 2.04660775701947 1.95513901878931 0.91453576791195 2.53857942417377 2.06940602341099 -1.92563936237313 2.74957230441635 2.14874464234126 3.08651565934119 2.04529407498635 1.92950366086091 2.10476559424910 1.87084626840539 2.08014339646886 -0.01635981409507 2.03507021848246 1.89636615855098 0.01618013987052 2.04765733516403 1.92895179289143 ketten-point nach dstep addition phi & psi { 160.035776, -110.331009 }, Nr j in vri2 is = 7 hypo |dstep| 0.177147057 rg 0.000315811521 smallest SVD of gmat(i,j) is 0.00690796877 Product of SVD of gmat(i,i) is 2.11754398E-14 vector of singular values 2.6616973606 2.1667320084 1.6556882093 0.7959714027 0.3266980925 7.3965599685 5.3249846374 4.4749799648 4.1996117104 3.8149076383 3.7250903522 3.4001983929 3.1790018768 3.0621855446 2.9213650646 2.7968737149 2.7517089221 2.6797036238 2.3614184751 2.0709110847 1.8870558807 1.7241329679 1.5481161186 1.4443021741 1.1492553756 0.9316147678 0.8798975733 0.8913097497 0.7058795116 0.6264699300 0.6571160752 0.5594405963 0.5067400943 0.4704265066 0.4482842518 0.4133747179 0.4149532899 0.3112577147 0.2982334938 0.2656275064 0.2561139030 0.2341958231 0.2495776119 0.2479453753 0.1995052508 0.1972675733 0.1735216384 0.1595379467 0.1630447131 0.1195798853 0.0995215758 0.0869641490 0.0707644173 0.0541838628 0.0342807119 0.0260355017 0.0069079688 0.0114818511 7 1.08235360528741 1.50778785053856 109.08681209549863 1.22997170248389 120.56976064776690 1.08151003997810 108.61012948159292 -52.78295968563783 1.08077616519013 113.32604081396637 -174.07179443097345 1.35463844850852 115.43808830446831 -116.40086095414078 1.46769345859862 127.77044008844192 179.48607339433022 1.53118484683650 103.54915450032439 160.03577555690811 1.23409501454551 118.38995084371410 66.27814058029867 1.08433503922454 108.95852935635016 -88.13011190480195 0.99437403170713 117.68666169861329 10.46479070123814 1.52681830087307 114.49565168503833 33.67853661054617 1.07599483531614 110.27112577423742 -66.52595056434903 1.08432634798478 109.44266927205489 -186.11043893350919 1.08301789561118 112.02121500573409 52.39904012101275 1.34335802079360 118.56823215887343 -110.33100918290765 1.45501061488034 123.11400021118814 176.84432205118947 1.08232272520242 110.55241717875157 120.59418634898472 0.99000894610660 119.18343832291241 -0.93734830852742 1.07691249477703 108.65377813807959 0.92705373369321 1.08357330829810 110.52079747300692 smallest SVD of gmat(i,j) is 0.00690796877 Product of SVD of gmat(i,i) is 2.11754398E-14 vector of singular values 2.6616973606 2.1667320084 1.6556882093 0.7959714027 0.3266980925 7.3965599685 5.3249846374 4.4749799648 4.1996117104 3.8149076383 3.7250903522 3.4001983929 3.1790018768 3.0621855446 2.9213650646 2.7968737149 2.7517089221 2.6797036238 2.3614184751 2.0709110847 1.8870558807 1.7241329679 1.5481161186 1.4443021741 1.1492553756 0.9316147678 0.8798975733 0.8913097497 0.7058795116 0.6264699300 0.6571160752 0.5594405963 0.5067400943 0.4704265066 0.4482842518 0.4133747179 0.4149532899 0.3112577147 0.2982334938 0.2656275064 0.2561139030 0.2341958231 0.2495776119 0.2479453753 0.1995052508 0.1972675733 0.1735216384 0.1595379467 0.1630447131 0.1195798853 0.0995215758 0.0869641490 0.0707644173 0.0541838628 0.0342807119 0.0260355017 0.0069079688 0.0114818511 kette( 7) angstroem,degree in Vri2 1 ch2 1.08235361 2 cc3 1.50778785 3 cch3 109.086812 4 oc4 1.2299717 5 occ4 120.569761 6 hc5 1.08151004 7 hcc5 108.610129 8 dih5 -52.7829597 9 hc6 1.08077617 10 hcc6 113.326041 11 dih6 -174.071794 12 nc7 1.35463845 13 ncc7 115.438088 14 dih7 -116.400861 15 cn8 1.46769346 16 cnc8 127.77044 17 dih8 179.486073 18 cc9 1.53118485 19 ccn9 103.549155 20 dih9 160.035776 21 oc10 1.23409501 22 occ10 118.389951 23 dih10 66.2781406 24 hc11 1.08433504 25 hcn11 108.958529 26 dih11 -88.1301119 27 hn12 0.994374032 28 hnc12 117.686662 29 dih12 10.4647907 30 cc13 1.5268183 31 ccn13 114.495652 32 dih13 33.6785366 33 hc14 1.07599484 34 hcc14 110.271126 35 dih14 -66.5259506 36 hc15 1.08432635 37 hcc15 109.442669 38 dih15 -186.110439 39 hc16 1.0830179 40 hcc16 112.021215 41 dih16 52.3990401 42 nc17 1.34335802 43 ncc17 118.568232 44 dih17 -110.331009 45 cn18 1.45501061 46 cnc18 123.114 47 dih18 176.844322 48 hc19 1.08232273 49 hcn19 110.552417 50 dih19 120.594186 51 hn20 0.990008946 52 hnc20 119.183438 53 dih20 -0.937348309 54 hc21 1.07691249 55 hcn21 108.653778 56 dih21 0.927053734 57 hc22 1.08357331 58 hcn22 110.520797 Energy -492.626874 at iter 1kete( 7) iterNT= 4 Diag of Hessian 0.37854730000000 0.32993830000000 0.25594840000000 0.81469560000000 0.64953980000000 0.38068550000000 0.25796300000000 0.20288090000000 0.37974600000000 0.27361900000000 0.19414370000000 0.52139330000000 0.69721900000000 0.13602680000000 0.37712570000000 0.57797950000000 0.06027610000000 0.31353340000000 0.51500530000000 0.43520830000000 0.79867600000000 0.67127330000000 0.16217660000000 0.36585400000000 0.31477150000000 0.26405210000000 0.53106150000000 0.34258760000000 0.05186440000000 0.31802360000000 0.53480350000000 0.40405510000000 0.39600010000000 0.27463170000000 0.21102270000000 0.37110210000000 0.27130210000000 0.21743920000000 0.37411050000000 0.26117230000000 0.20969130000000 0.55174130000000 0.73878200000000 0.14923370000000 0.38730420000000 0.43754300000000 0.05507670000000 0.37358810000000 0.29778630000000 0.21028610000000 0.54905650000000 0.31940850000000 0.04260120000000 0.39369350000000 0.29317080000000 0.21790690000000 0.37081090000000 0.29896370000000 eigenvalues of H -0.00314358668 0.000667034934 0.0145016928 0.0254817559 0.0292819896 0.0570245892 0.0727799749 0.0765325815 0.0830524473 0.126902059 0.141793232 0.147248151 0.148577189 0.181843819 0.18996007 0.20652045 0.213226117 0.221293201 0.24034317 0.261489488 0.265356175 0.271315814 0.275929359 0.281939208 0.294372143 0.302780274 0.320242722 0.342614583 0.350722104 0.354964176 0.356771384 0.363423953 0.368067047 0.375577713 0.38091155 0.381801085 0.384293517 0.393371585 0.39550914 0.401898772 0.406604714 0.407529212 0.413394782 0.429661259 0.465402813 0.488750875 0.494297898 0.511671641 0.528596284 0.545199039 0.570726705 0.596610962 0.67891069 0.789027713 0.834282782 0.89730541 1.1702947 1.25859429 first 10 eigenvector componentes phi psi of H 1 0.0525841708 -0.00476027668 2 -0.615754492 0.0285587872 3 0.296214279 0.0178903613 4 0.0536340318 -0.00782603451 5 -0.0756324186 0.0109978946 6 0.0439168179 0.00556577626 7 0.241596787 0.0110601019 8 -0.00858548897 0.011065965 9 0.0890046045 -0.0197463863 10 0.289177291 0.000611680083 det of Hessian -2.08950198E-37 grad -0.00000420000000 0.00004810000000 0.00001690000000 -0.00010740000000 0.00044680000000 0.00005810000000 0.00013500000000 -0.00018040000000 0.00019060000000 -0.00027330000000 0.00062970000000 -0.00007980000000 -0.00003120000000 -0.00121720000000 -0.00042970000000 0.00072870000000 0.00121630000000 0.00004530000000 -0.00295430000000 -0.00106980000000 0.00014020000000 -0.00035710000000 0.00182260000000 0.00001680000000 -0.00057270000000 0.00015060000000 0.00008970000000 0.00033740000000 0.00012170000000 -0.00029470000000 0.00056930000000 -0.00292010000000 0.00027370000000 -0.00023590000000 -0.00017140000000 0.00002630000000 -0.00006010000000 0.00064450000000 -0.00031120000000 0.00020480000000 -0.00014530000000 0.00068650000000 -0.00257930000000 0.00492180000000 0.00010780000000 0.00170010000000 -0.00131840000000 -0.00007490000000 -0.00007980000000 0.00063540000000 0.00000030000000 0.00001160000000 0.00075830000000 0.00012480000000 -0.00016910000000 0.00047860000000 0.00076700000000 -0.00007670000000 gradcont 0.00003522804589 -0.00002112404063 -0.00009520113848 -0.00037203954642 0.00035531649623 0.00029090308922 -0.00021540584564 -0.00027144421830 -0.00009116626352 0.00006655354413 0.00000207616421 -0.00035331776755 0.00022167302190 0.00028464853115 -0.00004337943304 0.00070986921292 0.00075274229497 -0.00070552420776 0.00046509434696 -0.00079521632778 -0.00051491801760 0.00048340465208 -0.00017649700799 0.00059673219789 -0.00104322249694 -0.00090454437503 0.00061671733108 -0.00005435884919 -0.00159145249377 -0.00034428641637 -0.00008840936009 -0.00198924466042 0.00035409338032 0.00036603557589 0.00091708115011 0.00012250765467 -0.00004421055842 0.00104370053797 -0.00023689713805 -0.00000999800396 0.00103909395307 0.00074656843886 -0.00058596911519 -0.00055508088334 -0.00008048869457 -0.00017108819541 -0.00010039465836 0.00008199765340 -0.00010612493139 0.00007735194582 -0.00008990479001 0.00010741418037 0.00023719750777 0.00023609548914 -0.00003889379377 0.00031035337844 -0.00019286297462 0.00012714942927 full gradient norm 0.0024928454 projector by dyadic product print rgeq leave out rgrad 0.00000157303892 -0.00000728203443 -0.00000472443394 0.00000355976509 0.00001196296642 0.00000438138357 0.00000173086415 -0.00000701313603 0.00000194882972 -0.00001253476722 0.00002940179996 0.00001266647091 0.00003249912441 -0.00003871727444 -0.00001423689366 -0.00007071911888 0.00005640841674 0.00000214898024 -0.00016298675589 -0.00001078982574 -0.00001244306309 -0.00002901526247 0.00002845691997 -0.00000423734523 -0.00002250003605 0.00000343643148 0.00000339796048 0.00001567539010 0.00002727656674 -0.00002052957514 -0.00001387477950 -0.00015197675971 0.00000755312076 -0.00000810958277 -0.00000417756742 0.00000085948948 -0.00001420923296 0.00002208812543 -0.00001041488722 0.00000802743598 -0.00001956516918 -0.00001722366010 0.00005105309104 0.00026002214432 0.00000320036254 0.00001584035577 -0.00006750966759 -0.00001071163501 0.00000209887424 0.00002189230411 -0.00001447506572 -0.00000337076196 0.00002258000552 -0.00000122837517 -0.00000295389671 0.00002575891283 0.00004615291936 PES reduced grad norm 0.000383438476 tang from rgeq is 0.00014566925682 0.00151914204803 -0.00204125380726 -0.00008705108769 -0.00538967548271 -0.00006648196018 -0.00060912810370 0.00192409738975 -0.00028269387964 0.00272354771832 -0.00025685784478 0.00002349850939 -0.00395128031833 0.00164104737104 0.00264684232963 0.03327845825392 0.00729322133827 0.00036260359373 -0.00374412285311 -0.26631552036911 0.00077353617277 -0.00507395182764 0.02710273446065 -0.00065162391789 -0.00913277131145 -0.28019957207443 0.00081313769796 -0.00170856763941 -0.06728680541511 -0.00069296899235 0.02118979516792 -0.27690318861129 -0.00049715996491 0.00853232323147 -0.00614104649253 -0.00007154635321 -0.01125681470509 -0.00570408369844 -0.00281727000794 0.00989993922589 -0.00569558867957 -0.00070680909860 0.00328609282338 0.02825687943606 0.00007350252230 -0.00059405245835 -0.00394254322393 0.00005640861200 0.00044776105044 -0.00175326990759 0.00044361400714 -0.00021707647123 -0.00372544581983 -0.00000215602554 -0.00090930865651 -0.00137335878732 -0.00052236374652 0.00075633797254 test: rgeq*tang gives -2.0641465E-20 -8.27987941E-19 -2.41894081E-19 -1.04349165E-18 -5.53821905E-18 -1.17138287E-19 -1.5745019E-18 1.94626995E-18 7.86470092E-19 -2.57357726E-18 1.11130723E-18 4.80431794E-18 -2.46228507E-18 5.4978791E-18 5.90000799E-18 2.07369547E-17 1.32546892E-17 -8.4169664E-18 5.95464162E-18 -4.37848271E-17 -1.82035851E-17 -1.07937408E-17 -3.74573851E-18 -5.24265749E-18 -1.39820787E-17 6.02052225E-17 -2.9747678E-17 1.12951844E-18 -3.54663448E-18 -1.16100424E-18 5.07943953E-17 3.88870709E-17 -2.02399846E-18 -1.79956914E-17 2.13394069E-18 3.86434959E-18 -6.78049874E-18 -4.25152306E-18 -2.60351458E-18 1.03168613E-17 -1.2104617E-17 7.53181697E-18 3.02949804E-17 2.68695792E-17 6.77626358E-21 7.3115884E-18 -7.58602708E-18 -1.26207909E-19 8.36868552E-19 -2.03287907E-18 1.70200683E-19 -8.40256684E-19 8.44174211E-19 4.26904605E-19 -1.311207E-18 4.5400966E-19 1.58649271E-18 tang * gmat * told -0.801797599 tcov is -0.00075464066067 -0.00333696495992 -0.00636922420200 -0.00207963064074 -0.01065181023126 -0.03139942740270 0.31679576403904 -0.04945205637424 0.19055775616821 -0.39871880121676 0.47147586530653 -0.25424971509937 -1.05721365168274 -0.58967840990060 -0.17051210773461 1.73490185529660 0.00084075210381 -0.21680693584406 -3.38217496164404 -1.96388248011009 0.01412621215711 -0.11301635569556 0.39287113874634 0.10448142638932 0.10750936011750 0.00127631058881 0.02049158426490 0.09262197761088 0.86668549693965 -0.02783124742495 0.86369711346037 -1.32361677526062 0.05709663569756 -0.04457197466077 -0.24983792759013 0.03934112453008 -0.08443851944195 0.11497547057098 -0.10797030336678 0.10849003199672 -0.11154669644326 0.05900157521062 -1.28345034384338 2.32810690297305 -0.01922080877729 0.60859248571033 -1.53252670039760 -0.09269319641397 0.02775970240555 0.19479848936824 -0.01179492118425 -0.10082767339065 0.20292970320166 0.02573967844929 -0.11314384433948 0.03562520406673 0.51312875526110 -0.20904678666339 detK is 2.15267931E-35 bif of branches dstep by linsolve dstep norm Chartesian whould be 0.0182307473 dstep norm by gmat whould be 0.0381163527 dstep is -0.00000163660890 0.00007829432060 -0.00003078881969 0.00005364609783 -0.00012649477751 -0.00000380512070 0.00000558358489 0.00001770836082 0.00000605161390 0.00003635843714 -0.00003731690522 -0.00016850018750 -0.00023242254413 0.00004724183657 -0.00012484596198 0.00134384044054 0.00086582088914 0.00012119487569 -0.00004390193537 -0.00710770349998 0.00008388602886 -0.00010271797531 -0.00730728108452 0.00011828236362 -0.00033149777070 -0.00740470850295 0.00003932413841 0.00013921819229 -0.00281610760695 -0.00005049130085 0.00050515510993 -0.00772500244245 -0.00000336808853 0.00005602132005 0.00285348663397 0.00001413670262 -0.00011181177271 0.00308216158792 -0.00006004541307 0.00014865595555 0.00289998728058 -0.00004633631859 0.00007394304256 -0.00851677394875 0.00001965170975 0.00006605561092 0.00116721364620 0.00001315003788 -0.00004742640026 0.00000420250396 0.00000803158997 0.00002934537763 0.00169621806241 0.00001631189751 -0.00001001851576 -0.00001069617546 -0.00003897447172 0.00002472276744 dstep phi & psi is -0.00710770349998 -0.00851677394875 point nach dstep addition in Bohr/radian 2.04535079329636 2.84938514636527 1.90389323800264 2.32436392519752 2.10421279056653 2.04375451695626 1.89560992937200 -0.92121871996476 2.04237755096168 1.97794888356869 -3.03816324104599 2.55972784862565 2.01454228496961 -2.03153101823194 2.77341456596025 2.23135868943150 3.13348873882995 2.89364197386318 1.80722976775179 2.78604347931395 2.33218609773106 2.06619170951547 1.14946448518058 2.04921508074348 1.90135357289736 -1.54556531947764 1.87913441104099 2.05415893460261 0.17982894424690 2.88521870950280 1.99883124075067 0.58007634411171 2.03333272487434 1.92465022105266 -1.15824337973862 2.04909451101526 1.91002309439927 -3.24515774497160 2.04654771160640 1.95528767474487 0.91743575519253 2.53853308785517 2.06947996645355 -1.93415613632188 2.74959195612610 2.14881069795218 3.08768287298739 2.04530722502422 1.92945623446065 2.10476979675306 1.87085429999537 2.08017274184648 -0.01466359603266 2.03508653037997 1.89635614003521 0.01616944369505 2.04761836069231 1.92897651565888 ketten-point nach dstep addition phi & psi { 159.628534, -110.818984 }, Nr j in vri2 is = 7 hypo |dstep| 0.0381163527 rg 0.000383438476 smallest SVD of gmat(i,j) is 0.00691058028 Product of SVD of gmat(i,i) is 2.08685222E-14 vector of singular values 2.6615946238 2.1667284734 1.6557774553 0.7959102034 0.3266787527 7.4113282316 5.3241779677 4.4724908532 4.1996572012 3.8146422029 3.7254878822 3.4002140831 3.1788768938 3.0625676255 2.9210059366 2.7965005695 2.7513016301 2.6800326725 2.3610352138 2.0710885556 1.8875470774 1.7245105042 1.5474355289 1.4443975950 1.1490825939 0.9318269621 0.8802128260 0.8908250366 0.7059795699 0.6264161597 0.6570985228 0.5594558643 0.5066470392 0.4704160184 0.4479907599 0.4133978036 0.4149875307 0.3113237261 0.2982617136 0.2656600138 0.2561172970 0.2341837700 0.2495738068 0.2479360627 0.1994910981 0.1972534695 0.1725755140 0.1620457157 0.1593693391 0.1197444194 0.0995615049 0.0868721865 0.0707054465 0.0540879462 0.0342375473 0.0259768465 0.0069105803 0.0115120256 7 1.08235273923151 1.50782928209771 109.08504802606043 1.23000009076874 120.56251303082922 1.08150802639548 108.61044939744426 -52.78194507129285 1.08077936756544 113.32812399898044 -174.07393253216333 1.35454928207306 115.42477147352261 -116.39815419626763 1.46762739297830 127.84743647462051 179.53568127747641 1.53124898038567 103.54663910469554 159.62853414117399 1.23413940510845 118.38406553720328 65.85946421119684 1.08439763153911 108.93953593302417 -88.55437045383208 0.99439484113946 117.69463831352492 10.30343961945523 1.52679158203444 114.52459494106071 33.23592657043697 1.07599305300092 110.27433555946399 -66.36245782205927 1.08433382880365 109.43626292932936 -185.93384408137618 1.08298612095544 112.02973236465267 52.56519715411847 1.34333350067631 118.57246878316940 -110.81898438901794 1.45502101411452 123.11778491893607 176.91119846742490 1.08232968390093 110.54969984615801 120.59442713472683 0.99001319623985 119.18511968921173 -0.84016217166438 1.07692112665915 108.65320411940506 0.92644088797749 1.08355268390137 110.52221398325037 smallest SVD of gmat(i,j) is 0.00691058028 Product of SVD of gmat(i,i) is 2.08685222E-14 vector of singular values 2.6615946238 2.1667284734 1.6557774553 0.7959102034 0.3266787527 7.4113282316 5.3241779677 4.4724908532 4.1996572012 3.8146422029 3.7254878822 3.4002140831 3.1788768938 3.0625676255 2.9210059366 2.7965005695 2.7513016301 2.6800326725 2.3610352138 2.0710885556 1.8875470774 1.7245105042 1.5474355289 1.4443975950 1.1490825939 0.9318269621 0.8802128260 0.8908250366 0.7059795699 0.6264161597 0.6570985228 0.5594558643 0.5066470392 0.4704160184 0.4479907599 0.4133978036 0.4149875307 0.3113237261 0.2982617136 0.2656600138 0.2561172970 0.2341837700 0.2495738068 0.2479360627 0.1994910981 0.1972534695 0.1725755140 0.1620457157 0.1593693391 0.1197444194 0.0995615049 0.0868721865 0.0707054465 0.0540879462 0.0342375473 0.0259768465 0.0069105803 0.0115120256 kette( 7) angstroem,degree in Vri2 1 ch2 1.08235274 2 cc3 1.50782928 3 cch3 109.085048 4 oc4 1.23000009 5 occ4 120.562513 6 hc5 1.08150803 7 hcc5 108.610449 8 dih5 -52.7819451 9 hc6 1.08077937 10 hcc6 113.328124 11 dih6 -174.073933 12 nc7 1.35454928 13 ncc7 115.424771 14 dih7 -116.398154 15 cn8 1.46762739 16 cnc8 127.847436 17 dih8 179.535681 18 cc9 1.53124898 19 ccn9 103.546639 20 dih9 159.628534 21 oc10 1.23413941 22 occ10 118.384066 23 dih10 65.8594642 24 hc11 1.08439763 25 hcn11 108.939536 26 dih11 -88.5543705 27 hn12 0.994394841 28 hnc12 117.694638 29 dih12 10.3034396 30 cc13 1.52679158 31 ccn13 114.524595 32 dih13 33.2359266 33 hc14 1.07599305 34 hcc14 110.274336 35 dih14 -66.3624578 36 hc15 1.08433383 37 hcc15 109.436263 38 dih15 -185.933844 39 hc16 1.08298612 40 hcc16 112.029732 41 dih16 52.5651972 42 nc17 1.3433335 43 ncc17 118.572469 44 dih17 -110.818984 45 cn18 1.45502101 46 cnc18 123.117785 47 dih18 176.911198 48 hc19 1.08232968 49 hcn19 110.5497 50 dih19 120.594427 51 hn20 0.990013196 52 hnc20 119.18512 53 dih20 -0.840162172 54 hc21 1.07692113 55 hcn21 108.653204 56 dih21 0.926440888 57 hc22 1.08355268 58 hcn22 110.522214 Energy -492.626897 at iter 1kete( 7) iterNT= 5 Diag of Hessian 0.37854810000000 0.32989390000000 0.25593700000000 0.81450370000000 0.64975470000000 0.38068840000000 0.25796150000000 0.20288590000000 0.37973960000000 0.27365870000000 0.19414550000000 0.52163590000000 0.69774240000000 0.13590650000000 0.37730190000000 0.57915660000000 0.06031620000000 0.31350740000000 0.51698190000000 0.43513670000000 0.79834090000000 0.67155930000000 0.16260220000000 0.36567450000000 0.31482330000000 0.26413530000000 0.53099030000000 0.34270330000000 0.05217070000000 0.31801580000000 0.53623610000000 0.40307180000000 0.39600370000000 0.27466590000000 0.21090370000000 0.37106610000000 0.27131330000000 0.21760760000000 0.37420380000000 0.26120220000000 0.20965410000000 0.55175020000000 0.73932610000000 0.14933740000000 0.38728400000000 0.43744880000000 0.05511490000000 0.37357390000000 0.29780290000000 0.21030170000000 0.54904280000000 0.31949470000000 0.04266720000000 0.39367440000000 0.29318030000000 0.21791240000000 0.37086170000000 0.29893390000000 eigenvalues of H -0.00312368171 0.000781386603 0.0146367225 0.0255020251 0.0293306303 0.0571257448 0.0732509593 0.076601596 0.0830683977 0.126877959 0.141794781 0.147249368 0.148546901 0.181840288 0.189873867 0.20654004 0.213224119 0.221359309 0.240353963 0.261511873 0.265372807 0.271436619 0.275949021 0.281972006 0.29416432 0.303037502 0.320590922 0.342788085 0.350733834 0.355000753 0.356765815 0.363491481 0.368038009 0.375593821 0.380905169 0.381806064 0.384299144 0.393366902 0.39551133 0.401951753 0.40659903 0.40748208 0.413399173 0.429752767 0.46540992 0.48895788 0.494299453 0.511967734 0.528490149 0.545185052 0.570533543 0.596612267 0.679755677 0.78923134 0.834260213 0.897797554 1.17109262 1.26010564 first 10 eigenvector componentes phi psi of H 1 0.0531488205 -0.0046504672 2 -0.621847795 0.0282730732 3 0.299298341 0.0177085583 4 0.0542801367 -0.00765990125 5 -0.0764078363 0.0111455915 6 0.0443941639 0.00564212839 7 0.244069736 0.0108338137 8 -0.00860618583 0.0110753172 9 0.0899137652 -0.0195764715 10 0.292161793 0.000393314083 det of Hessian -2.50127883E-37 grad -0.00000510000000 0.00005480000000 0.00002070000000 -0.00011200000000 0.00045250000000 0.00005690000000 0.00013790000000 -0.00018090000000 0.00019480000000 -0.00027280000000 0.00062890000000 -0.00009060000000 -0.00005180000000 -0.00122780000000 -0.00043380000000 0.00079530000000 0.00121880000000 0.00004570000000 -0.00291540000000 -0.00109640000000 0.00015520000000 -0.00034150000000 0.00187000000000 0.00002120000000 -0.00057430000000 0.00015340000000 0.00009030000000 0.00033720000000 0.00009900000000 -0.00028730000000 0.00060280000000 -0.00289350000000 0.00027740000000 -0.00023780000000 -0.00017440000000 0.00002660000000 -0.00004900000000 0.00064940000000 -0.00031390000000 0.00020550000000 -0.00013200000000 0.00072590000000 -0.00271280000000 0.00488510000000 0.00010950000000 0.00174730000000 -0.00130800000000 -0.00006870000000 -0.00008380000000 0.00063990000000 0.00001300000000 0.00001370000000 0.00076760000000 0.00013020000000 -0.00017290000000 0.00047420000000 0.00075620000000 -0.00006550000000 gradcont 0.00003080614348 -0.00000897857050 -0.00009636955781 -0.00038586644430 0.00035782041270 0.00030075764275 -0.00022014783258 -0.00028336984381 -0.00009234686671 0.00006761000631 -0.00000173368015 -0.00039984977133 0.00025070728243 0.00029834280995 -0.00004487561216 0.00076675154969 0.00078524303615 -0.00073803810878 0.00046975918399 -0.00080662291856 -0.00058203374668 0.00054647339698 -0.00014546729863 0.00063121449449 -0.00107914128565 -0.00092747778639 0.00068228527199 -0.00007323194565 -0.00165113271585 -0.00035041924148 -0.00010455730042 -0.00206184001695 0.00037266204564 0.00037008014111 0.00096676032298 0.00011007101909 -0.00004068119510 0.00109399698413 -0.00024399391212 -0.00001857662927 0.00108205596384 0.00084031707830 -0.00065048218055 -0.00062119626178 -0.00007232890302 -0.00019634764516 -0.00009789599366 0.00008590981002 -0.00011759256110 0.00010902358388 -0.00010090558594 0.00013052663072 0.00031447348352 0.00026586436737 -0.00004485867908 0.00036769684049 -0.00021791670754 0.00014491753085 full gradient norm 0.00259102947 projector by dyadic product print rgeq leave out rgrad 0.00000087163272 -0.00000248718846 -0.00000166831917 0.00000277680515 0.00000270447788 0.00000133345148 0.00000004637688 -0.00000154859019 -0.00000034081158 -0.00000306438649 0.00000795141129 0.00000504733762 0.00001409038814 -0.00000877721233 -0.00000404487243 -0.00003161931047 0.00001900789397 0.00000106457578 -0.00002806497310 -0.00000095964538 -0.00000269401767 -0.00000212907613 0.00001413800774 -0.00000056103449 -0.00000517303760 0.00000117397271 0.00000102915155 0.00000440799353 0.00000132838010 -0.00000369805288 -0.00000043611878 -0.00003015271809 0.00000209761022 -0.00000217354287 -0.00000142507936 0.00000028433039 -0.00000153058059 0.00000557702155 -0.00000276781391 0.00000195841697 -0.00000193986365 -0.00000203190709 0.00000803780955 0.00006295597201 0.00000130211225 0.00000510145764 -0.00001407876805 -0.00000230354129 0.00000091621332 0.00000528750592 -0.00000228333120 -0.00000178575942 0.00000657107767 -0.00000016377869 -0.00000103843462 0.00000578108092 0.00001055562298 PES reduced grad norm 9.11316921E-05 tang from rgeq is 0.00014975740401 0.00153986881789 -0.00209721085444 -0.00001317990635 -0.00552288215764 -0.00006727472028 -0.00062365994888 0.00195215559819 -0.00029484417160 0.00276632847230 -0.00029959782967 -0.00011568478005 -0.00401563321594 0.00174397188393 0.00254581220546 0.03400230312952 0.00854864558594 0.00043364520920 -0.00354789100082 -0.27441923399772 0.00087185322874 -0.00547645509142 0.01895377770874 -0.00057572774074 -0.00974105163240 -0.28867987856494 0.00082067649795 -0.00133149954809 -0.07093041805284 -0.00077756293521 0.02163380191832 -0.28601483165643 -0.00047606527719 0.00857290811694 -0.00297843583310 -0.00003985620980 -0.01141352573762 -0.00217176909152 -0.00291305375133 0.01009267487033 -0.00242257927833 -0.00083321169724 0.00378571990959 0.01913888887546 0.00011011428041 -0.00070241699081 -0.00298815011439 0.00004736332422 0.00044543104017 -0.00180216522291 0.00043890176280 -0.00011091337215 -0.00266181724245 -0.00001752023120 -0.00093411215897 -0.00143827618019 -0.00054003335897 0.00071498065849 test: rgeq*tang gives -1.19337347E-19 -1.35666885E-18 -2.1505207E-18 -1.25922036E-18 1.4699198E-18 -9.0420519E-19 -1.43844723E-18 7.2662192E-19 -2.03548635E-18 1.97369265E-18 -4.74486681E-18 -2.3465989E-18 3.82764924E-18 5.11639664E-18 1.2250214E-19 -1.51696189E-17 -6.88531907E-18 1.37091753E-17 3.28352322E-18 1.53926639E-16 -9.92722614E-18 4.59091857E-18 -2.95021046E-17 -1.1282148E-17 3.99598381E-17 -9.91068121E-17 -4.77079065E-18 -7.89786755E-18 -3.93840831E-18 1.09538036E-17 -7.6404013E-17 -1.04298555E-16 -9.71189448E-19 1.2133244E-17 -6.7426999E-18 -1.1632277E-18 2.01623355E-17 1.21120418E-18 3.04947743E-18 -2.57991016E-19 -1.53189614E-17 -9.03106528E-18 3.93209635E-17 -5.81903164E-17 -1.36880524E-18 -3.85467754E-17 1.61317425E-17 8.046813E-19 6.09863722E-19 1.40946282E-18 -1.09627239E-18 1.1002958E-17 -2.64115461E-18 -1.41200392E-18 2.16840434E-18 -3.46944695E-18 -8.766791E-18 tang * gmat * told -0.77696279 tcov is -0.00077529541429 -0.00341710707034 -0.00653635845955 -0.00208942465656 -0.01090033105057 -0.03638575837681 0.32866669273312 -0.03319915347091 0.18994284107814 -0.40243008779010 0.46435840460477 -0.24587887270584 -1.03583711130388 -0.60423624597446 -0.16641842393282 1.70380853744641 -0.08322549719760 -0.20574712928270 -3.31454639587517 -2.01100674082436 0.01246426627854 -0.10856477996718 0.34877597934252 0.10185846879539 0.11576204189826 -0.00384067448199 0.02111539009347 0.09143330007887 0.88715957319788 -0.02730069280626 0.82063739994432 -1.30570435959944 0.05649111612391 -0.04512930027308 -0.24324687095042 0.03713480410266 -0.08133103712438 0.11231500455691 -0.10510994798698 0.10659717591997 -0.11352455188011 0.06518361438854 -1.24298502541757 2.18396191744249 -0.01449071497258 0.59538342401337 -1.52377261813009 -0.08675034977109 0.02721272807820 0.17179043063895 -0.00992312240200 -0.09589241876982 0.17483847884470 0.02308234584094 -0.10830725691165 0.02016543160667 0.50892261992559 -0.20525035767350 detK is 2.44726715E-35 bif of branches dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 7 |rgnorm| 9.11316921E-05 pred-step length 0.351111 pred-step by tangent would be -0.00005258147188 -0.00054066488052 0.00073635380031 0.00000462761010 0.00193914467725 0.00002362089431 0.00021897386831 -0.00068542330423 0.00010352303193 -0.00097128835624 0.00010519209357 0.00004061819881 0.00140993299408 -0.00061232771214 -0.00089386266927 -0.01193858265411 -0.00300152350032 -0.00015225760305 0.00124570355719 0.09635161166817 -0.00030611725900 0.00192284362360 -0.00665487984509 0.00020214434278 0.00342019037970 0.10135868084282 -0.00028814854587 0.00046750413783 0.02490445001295 0.00027301089974 -0.00759586582534 0.10042295355772 0.00016715175554 -0.00301004234185 0.00104576158380 0.00001399395368 0.00400741443526 0.00076253201749 0.00102280521568 -0.00354364916640 0.00085059423299 0.00029254979223 -0.00132920790317 -0.00671987441195 -0.00003866233511 0.00024662633206 0.00104917237481 -0.00001662978413 -0.00015639573795 0.00063276003358 -0.00015410323684 0.00003894290501 0.00093459331381 0.00000615154590 0.00032797705425 0.00050499458790 0.00018961165270 -0.00025103757398 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0207798115 Ag is ... 0.00000348863559 0.00003608858564 -0.00004894920401 -0.00000011172715 -0.00012920136065 -0.00000157187558 -0.00001458396654 0.00004555823723 -0.00000687537931 0.00006455761010 -0.00000703735950 -0.00000320439127 -0.00009425915605 0.00004067695316 0.00005897138555 0.00079634879376 0.00020279257304 0.00001044691420 -0.00008323744737 -0.00641858596222 0.00002068782984 -0.00012859643397 0.00041484684751 -0.00001305502617 -0.00022798868671 -0.00675190867761 0.00001926537163 -0.00003026309708 -0.00166047721614 -0.00001838504582 0.00050576026570 -0.00669064093054 -0.00001114178798 0.00020008656463 -0.00006069595807 -0.00000085391198 -0.00026643543365 -0.00004115647352 -0.00006807024415 0.00023556131571 -0.00004754755923 -0.00001982804820 0.00008930356253 0.00041627569491 0.00000267383612 -0.00001646836861 -0.00006723701412 0.00000109343283 0.00001029865072 -0.00004194452808 0.00001021271175 -0.00000234855727 -0.00005780803993 -0.00000042281931 -0.00002178525630 -0.00003354616904 -0.00001262452680 0.00001653269345 tang*gmat*Ag -0.0233076208 pred-step length set to 0.351111 pred-step by Branin used -0.00005255268358 -0.00054363718300 0.00073736908513 0.00000168305386 0.00194628474614 0.00002367867831 0.00021969235823 -0.00068628768103 0.00010357047174 -0.00097249356479 0.00010601053566 0.00004827083729 0.00141991660676 -0.00061275618974 -0.00088834287487 -0.01199617018080 -0.00305486017764 -0.00015737194756 0.00125388597544 0.09668935286452 -0.00031164074000 0.00193717215203 -0.00624923829948 0.00019666045444 0.00343441354653 0.10171051450915 -0.00029021287969 0.00045588222845 0.02501337029987 0.00027695168267 -0.00761875482909 0.10078757932524 0.00016783950170 -0.00301409696234 0.00091432177462 0.00001286330004 0.00401357398838 0.00061997966753 0.00102540776042 -0.00354848736304 0.00071625475752 0.00029868901973 -0.00134526572056 -0.00627076240645 -0.00004027857318 0.00024807892469 0.00101285601259 -0.00001647143362 -0.00015513851169 0.00063185089374 -0.00015384393006 0.00003537858393 0.00087081827744 0.00000636933514 0.00032817233358 0.00050533830890 0.00019017542707 -0.00024904791179 along NT |Ag| = 0.0233080072 at node 7 ketten-point nach predictor phi & psi is { 165.168426, -111.178273 }, smallest SVD of gmat(i,j) is 0.00678793787 Product of SVD of gmat(i,i) is 2.02895961E-14 vector of singular values 2.6632690140 2.1666846361 1.6541817735 0.7966713897 0.3268935428 7.2695182073 5.3268840730 4.5152468875 4.1912132032 3.8123316541 3.7220054120 3.3985512252 3.1802302658 3.0643655682 2.9294008703 2.7959269921 2.7477097541 2.6740163928 2.3640089163 2.0697673108 1.8826135831 1.7189796188 1.5605984641 1.4365085188 1.1507214516 0.9329114188 0.8801995125 0.8921624971 0.7071919600 0.6574543735 0.6237085337 0.5581607213 0.5079438577 0.4704523802 0.4501308157 0.4131368779 0.4144452213 0.3108645271 0.2983647112 0.2649700561 0.2557387378 0.2337218854 0.2498881095 0.2481311537 0.1988600494 0.1962177445 0.1731612884 0.1616032991 0.1628794447 0.1168079773 0.0994236655 0.0861810193 0.0697120750 0.0547842556 0.0345427431 0.0266516443 0.0067879379 0.0114086194 8 1.08232492955641 1.50754160176625 109.12729616290909 1.23000098140225 120.67402693337775 1.08152055660908 108.62303684245940 -52.82126645925230 1.08083417468418 113.27240422168263 -174.06785857583893 1.35457482589329 115.50612670298071 -116.43326254008214 1.46715730229892 127.16010654761565 179.36065068093944 1.53116570275962 103.61848147963566 165.16842602707629 1.23397449197487 118.49505732656455 65.50140922869163 1.08450169974211 109.13631333586723 -82.72678719521086 0.99424126713821 117.72075844137261 11.73660018013740 1.52693813851431 114.08807244082720 39.01062953784608 1.07608186981660 110.10164052314106 -66.31007104285079 1.08434063576707 109.66622378140829 -185.89832186276769 1.08352874322931 111.82641901351982 52.60623552909833 1.34349156005651 118.49539073446080 -111.17827261202015 1.45499969961719 123.13199879441689 176.96923084265009 1.08232096759595 110.54081106412919 120.63062952449989 0.98993178555975 119.18714673277198 -0.79026795925786 1.07692449716526 108.67200700921808 0.95539464052793 1.08365332037659 110.50794458889793 smallest SVD of gmat(i,j) is 0.00678793787 Product of SVD of gmat(i,i) is 2.02895961E-14 vector of singular values 2.6632690140 2.1666846361 1.6541817735 0.7966713897 0.3268935428 7.2695182073 5.3268840730 4.5152468875 4.1912132032 3.8123316541 3.7220054120 3.3985512252 3.1802302658 3.0643655682 2.9294008703 2.7959269921 2.7477097541 2.6740163928 2.3640089163 2.0697673108 1.8826135831 1.7189796188 1.5605984641 1.4365085188 1.1507214516 0.9329114188 0.8801995125 0.8921624971 0.7071919600 0.6574543735 0.6237085337 0.5581607213 0.5079438577 0.4704523802 0.4501308157 0.4131368779 0.4144452213 0.3108645271 0.2983647112 0.2649700561 0.2557387378 0.2337218854 0.2498881095 0.2481311537 0.1988600494 0.1962177445 0.1731612884 0.1616032991 0.1628794447 0.1168079773 0.0994236655 0.0861810193 0.0697120750 0.0547842556 0.0345427431 0.0266516443 0.0067879379 0.0114086194 kette( 8) angstroem,degree in Vri2 1 ch2 1.08232493 2 cc3 1.5075416 3 cch3 109.127296 4 oc4 1.23000098 5 occ4 120.674027 6 hc5 1.08152056 7 hcc5 108.623037 8 dih5 -52.8212665 9 hc6 1.08083417 10 hcc6 113.272404 11 dih6 -174.067859 12 nc7 1.35457483 13 ncc7 115.506127 14 dih7 -116.433263 15 cn8 1.4671573 16 cnc8 127.160107 17 dih8 179.360651 18 cc9 1.5311657 19 ccn9 103.618481 20 dih9 165.168426 21 oc10 1.23397449 22 occ10 118.495057 23 dih10 65.5014092 24 hc11 1.0845017 25 hcn11 109.136313 26 dih11 -82.7267872 27 hn12 0.994241267 28 hnc12 117.720758 29 dih12 11.7366002 30 cc13 1.52693814 31 ccn13 114.088072 32 dih13 39.0106295 33 hc14 1.07608187 34 hcc14 110.101641 35 dih14 -66.310071 36 hc15 1.08434064 37 hcc15 109.666224 38 dih15 -185.898322 39 hc16 1.08352874 40 hcc16 111.826419 41 dih16 52.6062355 42 nc17 1.34349156 43 ncc17 118.495391 44 dih17 -111.178273 45 cn18 1.4549997 46 cnc18 123.131999 47 dih18 176.969231 48 hc19 1.08232097 49 hcn19 110.540811 50 dih19 120.63063 51 hn20 0.989931786 52 hnc20 119.187147 53 dih20 -0.790267959 54 hc21 1.0769245 55 hcn21 108.672007 56 dih21 0.955394641 57 hc22 1.08365332 58 hcn22 110.507945 Energy -492.627354 at iter 1kete( 8) iterNT= 1 Diag of Hessian 0.37861250000000 0.33020110000000 0.25591800000000 0.81521830000000 0.64552460000000 0.38066220000000 0.25787620000000 0.20279730000000 0.37963060000000 0.27360470000000 0.19440900000000 0.52150270000000 0.69213080000000 0.13814950000000 0.37749330000000 0.56148170000000 0.06252660000000 0.31429120000000 0.52203130000000 0.43479360000000 0.79913040000000 0.67180520000000 0.16133380000000 0.36576770000000 0.31349060000000 0.26210890000000 0.53160590000000 0.34310180000000 0.04992150000000 0.31802910000000 0.52369480000000 0.41483930000000 0.39591860000000 0.27406730000000 0.21361510000000 0.37115600000000 0.26989640000000 0.21663600000000 0.37280800000000 0.26085890000000 0.21090720000000 0.55147850000000 0.74419930000000 0.14936290000000 0.38731750000000 0.43751560000000 0.05518890000000 0.37359780000000 0.29780360000000 0.21033860000000 0.54937750000000 0.31960980000000 0.04274570000000 0.39367670000000 0.29311590000000 0.21783770000000 0.37062880000000 0.29912280000000 eigenvalues of H -0.00268741791 0.00093088381 0.0143735354 0.0256694455 0.0293922019 0.0570601572 0.0706120353 0.0763506992 0.0830565004 0.127691905 0.141941559 0.147582472 0.148852652 0.181896808 0.191038669 0.206623544 0.213517261 0.221037386 0.239607986 0.261831928 0.265597555 0.271403507 0.275885609 0.281776027 0.294122389 0.302523597 0.320922633 0.343438032 0.350337376 0.354877923 0.35683959 0.363817613 0.368293716 0.375300431 0.380895092 0.381749928 0.384395652 0.393322954 0.395579588 0.401035037 0.406663889 0.408524557 0.41340223 0.429047956 0.465502543 0.488746406 0.494358949 0.510577864 0.529683508 0.545325445 0.569992408 0.597038831 0.672043892 0.79030084 0.832953535 0.904352683 1.15991353 1.25554178 first 10 eigenvector componentes phi psi of H 1 -0.0548057167 -0.00523626298 2 0.636250787 0.0288979859 3 -0.308088689 0.0187979004 4 -0.055943261 -0.00913169341 5 0.0819351905 0.00891804409 6 -0.0458648323 0.00602727558 7 -0.25801365 0.0118673294 8 0.00630225441 0.011649988 9 -0.0924721804 -0.0209604187 10 -0.293590123 0.000188515133 det of Hessian -2.43152452E-37 grad -0.00002190000000 0.00007710000000 0.00004050000000 -0.00015670000000 0.00009470000000 0.00005500000000 0.00015830000000 -0.00019560000000 0.00023510000000 -0.00029990000000 0.00064890000000 -0.00009750000000 -0.00064610000000 -0.00118300000000 -0.00032590000000 0.00198340000000 0.00136950000000 0.00000650000000 -0.00322320000000 -0.00130270000000 0.00018860000000 -0.00034850000000 0.00198890000000 0.00005870000000 -0.00048870000000 0.00014170000000 0.00010610000000 0.00046120000000 0.00020750000000 -0.00029990000000 0.00110600000000 -0.00275200000000 0.00018270000000 -0.00019440000000 -0.00016140000000 0.00004060000000 -0.00013120000000 0.00054160000000 -0.00028560000000 0.00019890000000 -0.00015780000000 0.00071150000000 -0.00303140000000 0.00525930000000 0.00010100000000 0.00189680000000 -0.00142690000000 -0.00007870000000 -0.00010430000000 0.00068590000000 0.00001350000000 -0.00001300000000 0.00082330000000 0.00014150000000 -0.00017030000000 0.00051540000000 0.00081820000000 -0.00011590000000 gradcont -0.00006872700628 0.00018756676828 -0.00003095561057 -0.00037596331243 0.00008183971564 0.00029773344260 -0.00020758164479 -0.00009801536059 -0.00016357473780 0.00017620660969 0.00001377348018 -0.00037228816549 0.00022665258655 0.00011991395607 0.00000551559705 0.00088047063006 0.00066201359392 -0.00067958546461 0.00042129739169 -0.00060373671110 -0.00056945996452 0.00054511997773 -0.00001584556069 0.00059272798682 -0.00099294830089 -0.00071490327875 0.00081175331553 -0.00004516921156 -0.00135886685387 -0.00032722510182 -0.00010305735681 -0.00180595659638 0.00021632432405 0.00037407395884 0.00100636552429 0.00001334043687 -0.00001934860585 0.00093335925217 -0.00007268743329 -0.00009193145060 0.00099051654845 0.00083183522339 -0.00065479264752 -0.00058558007692 -0.00004268007906 -0.00020467125762 -0.00007123869574 0.00008632079664 -0.00012639725474 0.00013823215239 -0.00010172629760 0.00015080713980 0.00038363825951 0.00027259447986 -0.00004732712472 0.00040479599268 -0.00022366265866 0.00015041516524 full gradient norm 0.00254679821 projector by dyadic product print rgeq leave out rgrad -0.00001593953785 0.00001991997326 0.00001817352313 -0.00004213789696 -0.00035425413221 -0.00000046260544 0.00002070424661 -0.00001658408589 0.00004032421987 -0.00003066895537 0.00002911296104 -0.00000203158080 -0.00058033286677 0.00003374247713 0.00010305122533 0.00115802752921 0.00017195223149 -0.00003805192896 -0.00034126603743 -0.00020930878196 0.00003100133973 -0.00000976390520 0.00013650959310 0.00003697967182 0.00007936235046 -0.00001024127247 0.00001699614208 0.00012903051604 0.00011001108515 -0.00001682856020 0.00050389229793 0.00010599108918 -0.00009208740766 0.00004078569302 0.00001125135282 0.00001433355662 -0.00008381937714 -0.00010101863974 0.00002495018056 -0.00000426083706 -0.00002798315484 -0.00001507023377 -0.00031565180419 0.00044617630039 -0.00000699549220 0.00015786042354 -0.00013539918402 -0.00001242774286 -0.00001974225728 0.00005247461544 -0.00000175474212 -0.00002845679168 0.00006369466244 0.00001138008049 0.00000124008022 0.00004785730786 0.00007395042934 PES reduced grad norm 0.00165002667 tang from rgeq is 0.00005357224820 0.00056778599059 -0.00098764049377 -0.00121092269173 -0.00122863647220 -0.00006971601429 -0.00001340358326 0.00093013684426 -0.00004414736503 0.00154288838861 -0.00011058236294 0.00221032509180 -0.00082140591698 0.00121385212021 0.00378151785065 0.00888394284385 -0.01030626233050 -0.00102057074910 -0.00109231663838 -0.08355977181851 -0.00132206445524 0.00160495578632 0.15115085291754 -0.00206970112543 -0.00123261898158 -0.08931124136927 -0.00002130372278 -0.00650221273006 -0.01551861593688 0.00071134530080 0.00788303651982 -0.08230456620222 -0.00036057423639 0.00516312721782 -0.05087617400732 -0.00049950922144 -0.00575203259320 -0.05571291902692 -0.00082999335682 0.00488511468890 -0.05271090631718 0.00186010619288 -0.00417221817594 0.16382612343835 -0.00048559789437 0.00080798960805 -0.01276924741791 0.00020571019312 0.00047184253715 -0.00141126816830 0.00046435329362 -0.00147294290113 -0.02069174090450 0.00023084394241 -0.00054071044228 -0.00074473803348 -0.00039010448577 0.00138870784133 test: rgeq*tang gives -7.51841002E-20 2.53646663E-19 5.54816507E-19 -7.2177795E-19 2.64528389E-18 -5.48917054E-19 1.57852531E-19 -3.88258727E-19 -3.47759964E-19 4.92126142E-19 6.89484819E-19 -7.686824E-20 1.39837199E-18 3.25535937E-18 -1.11003668E-18 -3.9230331E-18 6.41415699E-19 -8.71067507E-19 -7.91975806E-18 -8.31024025E-18 3.83028299E-18 3.94039727E-18 1.26858536E-17 4.89751803E-18 -2.73612818E-18 1.78324258E-18 -1.55957691E-17 3.13693358E-19 1.40377182E-18 -7.60400667E-19 -1.22402614E-17 -5.26600383E-18 3.0163902E-18 -2.4282317E-18 9.17405503E-18 9.07225226E-19 2.20551498E-18 -1.09457833E-17 1.0926725E-19 5.38448257E-18 -5.09590903E-18 3.56770277E-18 1.17398766E-17 -2.65121312E-18 3.48299948E-18 -1.84653183E-18 4.50113308E-18 -1.35864085E-18 2.48688873E-18 2.71050543E-20 -6.03405096E-19 -1.41115689E-18 1.12994195E-18 -2.38863291E-19 4.67562187E-19 9.08019319E-19 -4.47233396E-19 tang * gmat * told -0.729363069 tcov is -0.00034762809325 -0.00122163498891 -0.00241792510117 -0.00122778814156 -0.00311831015383 0.04972735464430 0.06323538371525 -0.25321747379572 0.14464916597905 -0.23232678439798 0.44969093864022 -0.28318682426679 -0.99153851715599 -0.24644430607872 -0.16733522476611 1.56590874987816 1.22211651019744 -0.26190680883993 -3.26761921357401 -0.67995393586959 0.03811561274818 -0.19124098667590 1.01726134811319 0.11917859551958 -0.07788475862001 0.08762206630732 0.00583592142480 0.10248608714925 0.31303806035866 -0.04543895652533 1.30888646086133 -1.35733111191301 0.05210227681633 -0.03473037909500 -0.30126855372780 0.06475923930181 -0.12845562499725 0.13226752295237 -0.13018039412149 0.11372018249621 -0.05422722117076 -0.03547431808149 -1.22211965214641 4.01255683895899 -0.03186129284642 0.57247299920063 -1.23391040837287 -0.15131166461953 0.02082217093228 0.45126245170262 -0.04789127217727 -0.13813761229009 0.58099681750498 0.08177215011607 -0.18247756986063 0.33017661613917 0.56111643259652 -0.18154481975444 detK is 4.12145382E-35 dstep by linsolve dstep norm Chartesian whould be 0.0230782098 dstep norm by gmat whould be 0.0345879832 dstep is 0.00003623531127 -0.00008367679018 -0.00014023808207 0.00012214407511 -0.00039540095009 0.00001967553569 -0.00013228899151 0.00020993401083 -0.00005927703170 0.00016875371646 0.00018331977380 0.00002446417168 0.00041466170605 0.00002785628759 0.00005660754467 -0.00005947923628 0.00116669947432 0.00003418648008 0.00024448823643 -0.01137298975253 0.00004424708682 -0.00031762235574 -0.00389110276288 -0.00002353253991 -0.00100722097707 -0.01200780998832 -0.00002089307202 0.00076919868079 -0.00454489928821 -0.00003405159426 0.00087335825136 -0.01269079568924 0.00009612208570 0.00000968852217 0.00306550255245 0.00002075469034 -0.00038536588193 0.00378028320069 -0.00022376365034 0.00067153459725 0.00333328238553 0.00005170255835 0.00032727874601 -0.00458228901919 0.00003371933187 -0.00007371326593 0.00081755414359 0.00001873169989 0.00001871993571 -0.00007911657031 0.00002213027382 0.00006600694126 0.00071659769454 0.00000255852233 -0.00011645295303 -0.00003528877514 -0.00002367658456 0.00018615626676 dstep phi & psi is -0.01137298975253 -0.00458228901919 point nach dstep addition in Bohr/radian 2.04533447592405 2.84875783239210 1.90449036900571 2.32448775232649 2.10576367436258 2.04379787117025 1.89569733273872 -0.92169507363495 2.04242184440172 1.97714514372036 -3.03787391073653 2.55980058363462 2.01637686328242 -2.03211591813408 2.77258283063004 2.21930304001442 3.13160057812663 2.89351878839570 1.80872814196366 2.87135984242594 2.33191870407789 2.06781125931175 1.13932414411822 2.04938820865800 1.90378076546682 -1.45586261495680 1.87882330508928 2.05538401551185 0.20029741525856 2.88546160959120 1.99208584417294 0.66817312774771 2.03359668646173 1.92164581261250 -1.15426355541155 2.04912812900565 1.91365130250572 -3.24075748210338 2.04734935571647 1.95241072197907 0.92148529233558 2.53888347943325 2.06846197947900 -1.94500918774752 2.74958539688478 2.14898506361093 3.08951328314357 2.04530948529048 1.92931981588467 2.10532253107648 1.87072258633912 2.08027412737167 -0.01307618006068 2.03509545823744 1.89656785941577 0.01663949322881 2.04778485953483 1.92891362401385 ketten-point nach dstep addition phi & psi { 164.516802, -111.440818 }, Nr j in vri2 is = 8 hypo |dstep| 0.0345879832 rg 0.00165002667 smallest SVD of gmat(i,j) is 0.00680127564 Product of SVD of gmat(i,i) is 2.01464194E-14 vector of singular values 2.6629284541 2.1667170271 1.6544997708 0.7965236740 0.3268541450 7.2788245768 5.3261104502 4.5091796484 4.1932107903 3.8123502246 3.7223235588 3.3986776132 3.1799949507 3.0644264917 2.9285007810 2.7960235688 2.7477308165 2.6747594479 2.3634930707 2.0697817026 1.8832437568 1.7193200877 1.5592955168 1.4369162581 1.1505617341 0.9329353869 0.8804090164 0.8918658460 0.7071553588 0.6574134870 0.6238969989 0.5582378760 0.5077945500 0.4703080079 0.4499562772 0.4131990022 0.4144371759 0.3109891447 0.2983854766 0.2650664877 0.2557527587 0.2337180826 0.2498628135 0.2481390043 0.1989387429 0.1962725412 0.1726273691 0.1612886923 0.1622750762 0.1170201331 0.0994755729 0.0862153842 0.0698449662 0.0546976101 0.0344803777 0.0265425955 0.0068012756 0.0114306056 8 1.08234410445225 1.50749732192762 109.11926111261749 1.23006561724599 120.65137212754645 1.08153096845140 108.61545724151134 -52.80923812636221 1.08080280663825 113.28207309748792 -174.05735512641760 1.35458777177197 115.52988506884701 -116.43166649235771 1.46718725771353 127.15669863838173 179.42749763729597 1.53118379346097 103.63248962383246 164.51680170876281 1.23399790651862 118.47685890596055 65.27846546099998 1.08448924686160 109.07860382439711 -83.41478403406600 0.99423021100358 117.76483027973015 11.47619663059370 1.52692011919144 114.13811218302088 38.28350050055732 1.07613273542024 110.10219563457545 -66.13443068314848 1.08435161867329 109.64414394263449 -185.68172758832605 1.08341033263653 111.86489511203712 52.79721854319417 1.34351891986483 118.51414242547688 -111.44081843536284 1.45501754311442 123.12777533535214 177.01607324496439 1.08233087998201 110.54188363744672 120.62609647889640 0.98994349639320 119.19092865195383 -0.74920993543377 1.07692585107661 108.66533474644616 0.95337274263272 1.08364079127095 110.51861055739602 smallest SVD of gmat(i,j) is 0.00680127564 Product of SVD of gmat(i,i) is 2.01464194E-14 vector of singular values 2.6629284541 2.1667170271 1.6544997708 0.7965236740 0.3268541450 7.2788245768 5.3261104502 4.5091796484 4.1932107903 3.8123502246 3.7223235588 3.3986776132 3.1799949507 3.0644264917 2.9285007810 2.7960235688 2.7477308165 2.6747594479 2.3634930707 2.0697817026 1.8832437568 1.7193200877 1.5592955168 1.4369162581 1.1505617341 0.9329353869 0.8804090164 0.8918658460 0.7071553588 0.6574134870 0.6238969989 0.5582378760 0.5077945500 0.4703080079 0.4499562772 0.4131990022 0.4144371759 0.3109891447 0.2983854766 0.2650664877 0.2557527587 0.2337180826 0.2498628135 0.2481390043 0.1989387429 0.1962725412 0.1726273691 0.1612886923 0.1622750762 0.1170201331 0.0994755729 0.0862153842 0.0698449662 0.0546976101 0.0344803777 0.0265425955 0.0068012756 0.0114306056 kette( 8) angstroem,degree in Vri2 1 ch2 1.0823441 2 cc3 1.50749732 3 cch3 109.119261 4 oc4 1.23006562 5 occ4 120.651372 6 hc5 1.08153097 7 hcc5 108.615457 8 dih5 -52.8092381 9 hc6 1.08080281 10 hcc6 113.282073 11 dih6 -174.057355 12 nc7 1.35458777 13 ncc7 115.529885 14 dih7 -116.431666 15 cn8 1.46718726 16 cnc8 127.156699 17 dih8 179.427498 18 cc9 1.53118379 19 ccn9 103.63249 20 dih9 164.516802 21 oc10 1.23399791 22 occ10 118.476859 23 dih10 65.2784655 24 hc11 1.08448925 25 hcn11 109.078604 26 dih11 -83.414784 27 hn12 0.994230211 28 hnc12 117.76483 29 dih12 11.4761966 30 cc13 1.52692012 31 ccn13 114.138112 32 dih13 38.2835005 33 hc14 1.07613274 34 hcc14 110.102196 35 dih14 -66.1344307 36 hc15 1.08435162 37 hcc15 109.644144 38 dih15 -185.681728 39 hc16 1.08341033 40 hcc16 111.864895 41 dih16 52.7972185 42 nc17 1.34351892 43 ncc17 118.514142 44 dih17 -111.440818 45 cn18 1.45501754 46 cnc18 123.127775 47 dih18 177.016073 48 hc19 1.08233088 49 hcn19 110.541884 50 dih19 120.626096 51 hn20 0.989943496 52 hnc20 119.190929 53 dih20 -0.749209935 54 hc21 1.07692585 55 hcn21 108.665335 56 dih21 0.953372743 57 hc22 1.08364079 58 hcn22 110.518611 Energy -492.627335 at iter 1kete( 8) iterNT= 2 Diag of Hessian 0.37857100000000 0.33026180000000 0.25594980000000 0.81479120000000 0.64764080000000 0.38063620000000 0.25792560000000 0.20284650000000 0.37970100000000 0.27350200000000 0.19433050000000 0.52155450000000 0.69361980000000 0.13801160000000 0.37780800000000 0.56841060000000 0.06206710000000 0.31418800000000 0.52201360000000 0.43430740000000 0.79898080000000 0.67206640000000 0.16160470000000 0.36573380000000 0.31369200000000 0.26237580000000 0.53167800000000 0.34257480000000 0.05004410000000 0.31798350000000 0.52809800000000 0.41318740000000 0.39583060000000 0.27449600000000 0.21367220000000 0.37110550000000 0.26999180000000 0.21673400000000 0.37308630000000 0.26073700000000 0.21054770000000 0.55134580000000 0.74376720000000 0.14938430000000 0.38727560000000 0.43761660000000 0.05518100000000 0.37357500000000 0.29781480000000 0.21034280000000 0.54933220000000 0.31957720000000 0.04275840000000 0.39367240000000 0.29315010000000 0.21786050000000 0.37065970000000 0.29907230000000 eigenvalues of H -0.00275533552 0.000947417206 0.0144311178 0.025627183 0.029404081 0.0570440806 0.0706499522 0.0763371795 0.0830568543 0.127632352 0.141920512 0.147516649 0.1488216 0.181886587 0.190905067 0.206637437 0.213488781 0.220942873 0.239826932 0.261874388 0.265594652 0.271532062 0.275928937 0.281732164 0.294031941 0.302785402 0.321092683 0.343554896 0.350408486 0.35488299 0.35682741 0.363879245 0.368346421 0.375361795 0.380885872 0.381741006 0.384429828 0.39333122 0.395553 0.401109586 0.406662792 0.408405374 0.413411769 0.429284277 0.465449387 0.488627217 0.494329979 0.510695427 0.529691622 0.545296844 0.56990171 0.596890409 0.674848221 0.790424052 0.833024521 0.903883578 1.16502679 1.25968403 first 10 eigenvector componentes phi psi of H 1 0.0547963022 0.00522318732 2 -0.635210599 -0.0292671885 3 0.307961315 -0.0190448263 4 0.0558670294 0.00958137517 5 -0.081207314 -0.00883960872 6 0.0458523503 -0.00603705358 7 0.257702814 -0.0119393478 8 -0.00641267593 -0.0118210023 9 0.0923258968 0.0210446469 10 0.293717585 -0.000145248578 det of Hessian -2.57650306E-37 grad -0.00000490000000 0.00005840000000 0.00002250000000 -0.00011800000000 0.00048900000000 0.00006140000000 0.00014820000000 -0.00019480000000 0.00020860000000 -0.00029350000000 0.00067870000000 -0.00009570000000 -0.00004480000000 -0.00131950000000 -0.00047020000000 0.00083530000000 0.00131670000000 0.00004840000000 -0.00313860000000 -0.00118910000000 0.00016980000000 -0.00036930000000 0.00201210000000 0.00002340000000 -0.00061750000000 0.00016590000000 0.00009720000000 0.00036490000000 0.00010550000000 -0.00030810000000 0.00064290000000 -0.00311180000000 0.00029890000000 -0.00025620000000 -0.00018710000000 0.00002880000000 -0.00005120000000 0.00069880000000 -0.00033700000000 0.00022170000000 -0.00014080000000 0.00078860000000 -0.00293840000000 0.00524310000000 0.00011820000000 0.00188810000000 -0.00140450000000 -0.00007260000000 -0.00009060000000 0.00068920000000 0.00001550000000 0.00001640000000 0.00082640000000 0.00014090000000 -0.00018690000000 0.00050930000000 0.00081150000000 -0.00006720000000 gradcont 0.00003470668794 -0.00001280834972 -0.00010352467870 -0.00041046577258 0.00038637278120 0.00031930069901 -0.00022804570200 -0.00028432396040 -0.00009774325072 0.00007214285719 0.00001143035802 -0.00028474260962 0.00021979493997 0.00028447736713 -0.00003483220791 0.00067058270448 0.00076916436052 -0.00064145061272 0.00031499895033 -0.00074504907876 -0.00064545244102 0.00061878530220 -0.00018217384956 0.00064847349498 -0.00114748286711 -0.00104165083045 0.00054635475657 -0.00005548027946 -0.00168999935465 -0.00049455060107 0.00003246418825 -0.00202436384993 0.00040809182602 0.00035487733478 0.00090492610253 0.00011546959916 -0.00002354433858 0.00105806787441 -0.00026522604978 0.00000324560175 0.00101054394648 0.00092707243324 -0.00073232056776 -0.00074478299505 -0.00007369610819 -0.00021985984484 -0.00009027239837 0.00009355409218 -0.00013041916722 0.00013417200596 -0.00011452435377 0.00014892647579 0.00038288908228 0.00029180967035 -0.00004864671597 0.00041852743653 -0.00024079883346 0.00017041508340 full gradient norm 0.00268664042 projector by dyadic product print rgeq leave out rgrad 0.00000154623052 -0.00000344010977 -0.00000164604993 0.00000589873582 0.00000345680600 0.00000141727869 -0.00000060959276 -0.00000119456801 -0.00000204970253 -0.00000232704500 0.00000840128371 0.00000754894652 0.00002632705205 -0.00000359490808 -0.00000628991861 -0.00005733904027 0.00002155395552 0.00000021715829 -0.00002179291288 -0.00000659910247 -0.00000064270536 -0.00000295744161 0.00000874266311 -0.00000009050106 -0.00000314145368 0.00000157575073 0.00000083431658 0.00000565922100 0.00000006589059 -0.00000195867921 -0.00000827854101 -0.00002088709312 0.00000171784706 -0.00000184703969 -0.00000037783111 0.00000039288244 0.00000004206975 0.00000380894306 -0.00000114046392 0.00000198187148 -0.00000040328436 0.00000281542502 -0.00000132256052 0.00003771422330 0.00000140304357 0.00000743955934 -0.00000774388117 -0.00000092665723 0.00000084906692 0.00000415143421 -0.00000099797981 -0.00000031649610 0.00000488801178 0.00000017550993 -0.00000137967070 0.00000365330742 0.00000659524973 PES reduced grad norm 8.68269637E-05 tang from rgeq is 0.00007280430871 0.00075928970428 -0.00119062976686 -0.00110231303583 -0.00198764303998 -0.00006972805855 -0.00010806076636 0.00113636983003 -0.00008741988151 0.00177909707775 -0.00010319414197 0.00199555474398 -0.00147168130471 0.00127605847397 0.00377915341911 0.01321217964705 -0.00876544000305 -0.00078677301700 -0.00210561050652 -0.11311426255765 -0.00098935519770 0.00043520923675 0.13659031087101 -0.00188213268509 -0.00208154068256 -0.12033079049958 0.00014582815946 -0.00616120443320 -0.02234526073560 0.00046797207371 0.01025814488317 -0.11316755718624 -0.00047239171091 0.00604408139151 -0.04714065467621 -0.00046135629832 -0.00676839442684 -0.05171000862253 -0.00108166402445 0.00563049391529 -0.04889065518996 0.00146251580825 -0.00296232671816 0.14821624318289 -0.00039354135431 0.00061216113726 -0.01230296830196 0.00018563654135 0.00047635740779 -0.00147424478982 0.00047020435543 -0.00130338349474 -0.01891380698692 0.00019865635702 -0.00060853110707 -0.00084442162774 -0.00041630227167 0.00130391738965 test: rgeq*tang gives 1.45054392E-20 1.45213211E-19 5.58042511E-19 -9.0314888E-20 -3.09188202E-18 2.78561343E-20 4.35057298E-19 -1.57495189E-19 -1.86691356E-19 6.12246002E-19 -1.61497419E-18 1.0810258E-19 -4.07524756E-18 1.96384589E-18 3.54165651E-18 1.0108703E-17 -4.39186583E-19 -1.91524737E-18 3.54059772E-18 -9.95390768E-18 -9.19623671E-18 -4.69425659E-18 -1.2502074E-17 -4.22642971E-19 2.59276785E-18 1.05546923E-17 9.63548947E-18 8.18199416E-18 -1.35986507E-18 5.20281545E-18 -2.36004555E-19 -3.84552958E-18 -1.18108157E-18 -5.9303953E-18 8.30886382E-18 -7.08879227E-18 -2.56846859E-18 -1.80807653E-17 2.07205435E-19 9.10671591E-18 8.64299184E-18 3.5016342E-18 -4.65868121E-18 -1.44910397E-17 1.02999206E-18 -6.82030929E-18 -4.99241219E-18 2.51399379E-18 -4.05220562E-18 -1.30104261E-18 1.22269206E-18 1.00373404E-18 -1.07255547E-18 -2.32087028E-19 -3.5914197E-19 -6.50521303E-19 -1.37388744E-18 tang * gmat * told -0.796867788 tcov is -0.00042448971015 -0.00162401845777 -0.00315943687009 -0.00143936806014 -0.00452580347178 0.03929757919184 0.10427468769464 -0.23280891951017 0.15695844439177 -0.26697354078774 0.46897359206976 -0.28957038301799 -1.04442139454107 -0.30529128037627 -0.17383199082152 1.65382879644955 1.07925575646756 -0.26371585712206 -3.40275511870780 -0.90872801971374 0.03565730634695 -0.18895032844727 0.95407115019145 0.12177419807520 -0.05235869412892 0.07920062590785 0.00757065747584 0.10324609475831 0.41061273756058 -0.04421919650202 1.27919674141999 -1.39671930340652 0.05437280724061 -0.03537397272671 -0.30602737921865 0.06327508377448 -0.12596106218119 0.12935097655861 -0.13105745384324 0.11477794600188 -0.06736049032678 -0.02292937465998 -1.25937889148238 3.87805362181527 -0.03010379206689 0.59299557153532 -1.33607841335451 -0.14696755727816 0.02328213726264 0.42169054505060 -0.04435000143768 -0.13690840906608 0.53763589102122 0.07678338507382 -0.17963901725184 0.29522261008728 0.57982321661475 -0.19516087963285 detK is 4.06338543E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 8 |rgnorm| 8.68269637E-05 pred-step length 0.351111 pred-step by tangent would be -0.00002556239364 -0.00026659496736 0.00041804320807 0.00038703423232 0.00069788333541 0.00002448228837 0.00003794132374 -0.00039899194739 0.00003069408202 -0.00062466055407 0.00003623259838 -0.00070066122171 0.00051672349458 -0.00044803816686 -0.00132690233614 -0.00463894160806 0.00307764240491 0.00027624466077 0.00073930301055 0.03971566184088 0.00034737349282 -0.00015280675032 -0.04795836064023 0.00066083748919 0.00073085183059 0.04224946418310 -0.00005120187089 0.00216326664974 0.00784566684214 -0.00016431014277 -0.00360174750808 0.03973437417122 0.00016586192601 -0.00212214346145 0.01655160240402 0.00016198727126 0.00237645773560 0.01815595283747 0.00037978413729 -0.00197692834909 0.01716604683440 -0.00051350538795 0.00104010549634 -0.05204035336019 0.00013817669845 -0.00021493650907 0.00431970750347 -0.00006517903167 -0.00016725432581 0.00051762356240 -0.00016509392144 0.00045763228222 0.00664084568498 -0.00006975043217 0.00021366196554 0.00029648572214 0.00014616830691 -0.00045781973860 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.02140475 Ag is ... 0.00000261814202 0.00002758011731 -0.00004306707767 -0.00003977395852 -0.00007186580242 -0.00000253402647 -0.00000382284236 0.00004100999918 -0.00000313178606 0.00006427672251 -0.00000390769937 0.00007181471648 -0.00005371972195 0.00004612133659 0.00013630622187 0.00047953321225 -0.00031665161536 -0.00002828332674 -0.00007637000140 -0.00409416749962 -0.00003556436546 0.00001532406734 0.00492182990481 -0.00006779976723 -0.00007548216964 -0.00435522194597 0.00000535335346 -0.00022263871320 -0.00080999610131 0.00001677450942 0.00037113423774 -0.00409674816815 -0.00001707502347 0.00021841297929 -0.00169888015775 -0.00001664193629 -0.00024458669926 -0.00186367220681 -0.00003913957023 0.00020342984915 -0.00176208461422 0.00005260359692 -0.00010657167391 0.00534054422012 -0.00001416413131 0.00002206234954 -0.00044353796308 0.00000669352333 0.00001716943817 -0.00005321205836 0.00001697554332 -0.00004698117728 -0.00068128177188 0.00000716709443 -0.00002196544840 -0.00003051635608 -0.00001505484486 0.00004697499348 tang*gmat*Ag -0.0360815694 pred-step length set to 0.351111 pred-step by Branin used -0.00002547720864 -0.00026838284420 0.00041908686128 0.00038704143258 0.00069932800650 0.00002465867795 0.00003720017915 -0.00039906937662 0.00003047549218 -0.00062547847099 0.00003802592496 -0.00069883088780 0.00052274802190 -0.00044880793488 -0.00132639941663 -0.00466635025363 0.00308134516636 0.00027522579357 0.00074315848478 0.03984045121863 0.00034607777216 -0.00014911890079 -0.04789445577088 0.00065976131143 0.00073451897064 0.04238077887650 -0.00005209362283 0.00216650315194 0.00788209328622 -0.00016323319068 -0.00361151699229 0.03986556377173 0.00016615750083 -0.00212538242461 0.01653184733102 0.00016194311810 0.00238007957945 0.01813544307848 0.00038086818346 -0.00197958119258 0.01714689155304 -0.00051188697999 0.00103705175137 -0.05196897574478 0.00013783153288 -0.00021468930150 0.00431607954076 -0.00006513485091 -0.00016707625269 0.00051780793419 -0.00016518945682 0.00045717506717 0.00662957077389 -0.00006974318371 0.00021374635391 0.00029695546066 0.00014649908984 -0.00045711489245 along NT |Ag| = 0.0360816005 at node 8 ketten-point nach predictor phi & psi is { 166.799491, -114.418421 }, smallest SVD of gmat(i,j) is 0.00673295593 Product of SVD of gmat(i,i) is 1.84813338E-14 vector of singular values 2.6635839616 2.1667102894 1.6538303052 0.7967792687 0.3269189468 7.2293399977 5.3269771489 4.5296953000 4.1881109793 3.8086256331 3.7220418601 3.3971135594 3.1811043875 3.0677483511 2.9330033139 2.7943578679 2.7434949464 2.6720393500 2.3638415771 2.0692804053 1.8820332769 1.7171095867 1.5661314301 1.4309237701 1.1512923902 0.9354010090 0.8911424597 0.8808526296 0.7088620579 0.6575524688 0.6214434572 0.5574153101 0.5083927002 0.4703428656 0.4501367103 0.4128643800 0.4145025654 0.3108451346 0.2985962913 0.2647587606 0.2332644590 0.2554431924 0.2501557885 0.2482874439 0.1984693268 0.1959386961 0.1704096001 0.1623751706 0.1567309508 0.1154044747 0.0995246355 0.0852230144 0.0688874021 0.0547231891 0.0345542895 0.0267240319 0.0067329559 0.0114980493 9 1.08233062249764 1.50735529988058 109.14327302120428 1.23027043069712 120.69144067112475 1.08154401725834 108.61758865479003 -52.83210311755274 1.08081893356990 113.24623582064642 -174.05517640138828 1.35421796649057 115.55983632448266 -116.45738129303768 1.46648535755703 126.88933646104810 179.60404571191899 1.53132943663991 103.67506946884930 166.79949143516978 1.23418104293997 118.46831502223345 62.53431526199522 1.08483837741906 109.12068866171326 -80.98654425315530 0.99420264425290 117.88896176759978 11.92780731312086 1.52683373992992 113.93118750012010 40.56762907028057 1.07622066215963 109.98042019085052 -65.18722559618925 1.08443731525798 109.78051245849881 -184.64264323228016 1.08361187934578 111.75147346362043 53.77966306856211 1.34324804101276 118.57356111442702 -114.41842143422201 1.45509048040110 123.11547454437458 177.26336638860860 1.08229641211247 110.53231087323660 120.65576468835357 0.98985608192050 119.21712285400403 -0.36936350716417 1.07688894458302 108.67758151050640 0.97038703736361 1.08371831523002 110.49241980310299 smallest SVD of gmat(i,j) is 0.00673295593 Product of SVD of gmat(i,i) is 1.84813338E-14 vector of singular values 2.6635839616 2.1667102894 1.6538303052 0.7967792687 0.3269189468 7.2293399977 5.3269771489 4.5296953000 4.1881109793 3.8086256331 3.7220418601 3.3971135594 3.1811043875 3.0677483511 2.9330033139 2.7943578679 2.7434949464 2.6720393500 2.3638415771 2.0692804053 1.8820332769 1.7171095867 1.5661314301 1.4309237701 1.1512923902 0.9354010090 0.8911424597 0.8808526296 0.7088620579 0.6575524688 0.6214434572 0.5574153101 0.5083927002 0.4703428656 0.4501367103 0.4128643800 0.4145025654 0.3108451346 0.2985962913 0.2647587606 0.2332644590 0.2554431924 0.2501557885 0.2482874439 0.1984693268 0.1959386961 0.1704096001 0.1623751706 0.1567309508 0.1154044747 0.0995246355 0.0852230144 0.0688874021 0.0547231891 0.0345542895 0.0267240319 0.0067329559 0.0114980493 kette( 9) angstroem,degree in Vri2 1 ch2 1.08233062 2 cc3 1.5073553 3 cch3 109.143273 4 oc4 1.23027043 5 occ4 120.691441 6 hc5 1.08154402 7 hcc5 108.617589 8 dih5 -52.8321031 9 hc6 1.08081893 10 hcc6 113.246236 11 dih6 -174.055176 12 nc7 1.35421797 13 ncc7 115.559836 14 dih7 -116.457381 15 cn8 1.46648536 16 cnc8 126.889336 17 dih8 179.604046 18 cc9 1.53132944 19 ccn9 103.675069 20 dih9 166.799491 21 oc10 1.23418104 22 occ10 118.468315 23 dih10 62.5343153 24 hc11 1.08483838 25 hcn11 109.120689 26 dih11 -80.9865443 27 hn12 0.994202644 28 hnc12 117.888962 29 dih12 11.9278073 30 cc13 1.52683374 31 ccn13 113.931188 32 dih13 40.5676291 33 hc14 1.07622066 34 hcc14 109.98042 35 dih14 -65.1872256 36 hc15 1.08443732 37 hcc15 109.780512 38 dih15 -184.642643 39 hc16 1.08361188 40 hcc16 111.751473 41 dih16 53.7796631 42 nc17 1.34324804 43 ncc17 118.573561 44 dih17 -114.418421 45 cn18 1.45509048 46 cnc18 123.115475 47 dih18 177.263366 48 hc19 1.08229641 49 hcn19 110.532311 50 dih19 120.655765 51 hn20 0.989856082 52 hnc20 119.217123 53 dih20 -0.369363507 54 hc21 1.07688894 55 hcn21 108.677582 56 dih21 0.970387037 57 hc22 1.08371832 58 hcn22 110.49242 Energy -492.627884 at iter 1kete( 9) iterNT= 1 Diag of Hessian 0.37859470000000 0.33046080000000 0.25590640000000 0.81408310000000 0.64658600000000 0.38059830000000 0.25788280000000 0.20282400000000 0.37968400000000 0.27351410000000 0.19452380000000 0.52255720000000 0.69196670000000 0.13941060000000 0.37902670000000 0.56392600000000 0.06406830000000 0.31474350000000 0.53734050000000 0.43122530000000 0.79762890000000 0.67606470000000 0.16313680000000 0.36500530000000 0.31284740000000 0.26108940000000 0.53189020000000 0.34267500000000 0.04983910000000 0.31809450000000 0.52766020000000 0.41554680000000 0.39570630000000 0.27426280000000 0.21548670000000 0.37086030000000 0.26896930000000 0.21683930000000 0.37264550000000 0.26069260000000 0.21106080000000 0.55214180000000 0.74778030000000 0.14975210000000 0.38716550000000 0.43821970000000 0.05551620000000 0.37366470000000 0.29778020000000 0.21034490000000 0.54966230000000 0.31971870000000 0.04302210000000 0.39378050000000 0.29308130000000 0.21778760000000 0.37051080000000 0.29926100000000 eigenvalues of H -0.00226681623 0.00164655792 0.0149085163 0.0257863709 0.0296968022 0.0575451868 0.0710108793 0.0763324506 0.0830571357 0.128221705 0.14211062 0.147828129 0.148894186 0.181942557 0.191342845 0.206897821 0.213615091 0.220852432 0.239411641 0.262226837 0.265794857 0.272202262 0.275910338 0.281654539 0.292738646 0.303810005 0.323119666 0.345193782 0.35032991 0.354919925 0.356871965 0.36469331 0.368526377 0.37527617 0.380942996 0.381713206 0.384602832 0.393373355 0.395600843 0.400730769 0.4066846 0.408870567 0.413465725 0.429595451 0.465905348 0.489047308 0.494431126 0.511354476 0.530195613 0.545509081 0.567852551 0.597413932 0.674609318 0.792541902 0.831670433 0.910872144 1.16257382 1.2644543 first 10 eigenvector componentes phi psi of H 1 0.057833805 0.00500242992 2 -0.664096804 -0.0281229247 3 0.324472567 -0.0189467276 4 0.0592337515 0.0104368508 5 -0.0876043093 -0.00744094081 6 0.0484946752 -0.00693538964 7 0.277253911 -0.0114615965 8 -0.00438453493 -0.0125428837 9 0.0970124941 0.0211516418 10 0.303275171 0.00159663367 det of Hessian -4.08722122E-37 grad -0.00001270000000 0.00006060000000 0.00003060000000 -0.00014550000000 0.00045680000000 0.00006230000000 0.00015570000000 -0.00020830000000 0.00022850000000 -0.00031840000000 0.00070350000000 -0.00011890000000 -0.00019540000000 -0.00135640000000 -0.00045580000000 0.00109220000000 0.00144410000000 0.00006010000000 -0.00334930000000 -0.00119550000000 0.00015540000000 -0.00040340000000 0.00209290000000 0.00002620000000 -0.00063030000000 0.00017440000000 0.00010300000000 0.00038030000000 0.00012480000000 -0.00035140000000 0.00070490000000 -0.00331890000000 0.00028660000000 -0.00026160000000 -0.00018300000000 0.00003700000000 -0.00009710000000 0.00069560000000 -0.00033960000000 0.00021360000000 -0.00017470000000 0.00073860000000 -0.00290490000000 0.00563100000000 0.00011040000000 0.00192720000000 -0.00151370000000 -0.00009030000000 -0.00009860000000 0.00071900000000 -0.00000890000000 0.00000450000000 0.00085680000000 0.00014100000000 -0.00018120000000 0.00054860000000 0.00087830000000 -0.00011900000000 gradcont 0.00001099111014 0.00001653425825 -0.00009348142019 -0.00045578457354 0.00036660778254 0.00031486740344 -0.00022900628771 -0.00025837438702 -0.00011301102404 0.00008914054547 -0.00000062560317 -0.00028612458242 0.00021700265788 0.00027216505223 0.00002455262363 0.00069088543555 0.00078630157265 -0.00061729666087 0.00029335918215 -0.00074319482272 -0.00066018024019 0.00061298985602 -0.00023551976681 0.00066228642280 -0.00120531194847 -0.00107643820987 0.00055795918057 -0.00004503577245 -0.00170429495049 -0.00056229642217 0.00006015992836 -0.00207232687563 0.00035343987180 0.00039450519584 0.00096140122725 0.00010605250374 -0.00002357816307 0.00102982403803 -0.00019550900350 -0.00003158476492 0.00103601852754 0.00087741727991 -0.00074948463487 -0.00071638130754 -0.00007246136730 -0.00022447794998 -0.00008304074650 0.00008764406380 -0.00011774287409 0.00010366357508 -0.00011387822019 0.00015616361376 0.00029181430893 0.00025065526385 -0.00003557012780 0.00034971723330 -0.00022607402795 0.00014093582991 full gradient norm 0.00274320405 projector by dyadic product print rgeq leave out rgrad -0.00000612467785 -0.00000247851415 0.00000597040348 -0.00001912007942 -0.00003846663763 0.00000111607019 0.00000391035994 -0.00001081744332 0.00001363184578 -0.00002139604202 0.00001977794288 -0.00001358339951 -0.00012284856411 -0.00001414271297 0.00001740030229 0.00018168505189 0.00012301747920 0.00001095225311 -0.00017007601900 0.00001068155244 -0.00001845597540 -0.00002972109902 0.00004942361217 0.00000223908031 -0.00000363836558 0.00000678500833 0.00000470450621 0.00001386509799 0.00001725447675 -0.00003912792110 0.00004068101705 -0.00016608875373 -0.00001653349558 -0.00000215339055 0.00000746144998 0.00000802400410 -0.00004483176124 -0.00001330888432 0.00000298542846 -0.00001051818368 -0.00003149171257 -0.00006292062507 0.00009099508386 0.00032137164347 -0.00000873592161 0.00000887762524 -0.00008897257079 -0.00001719133342 -0.00000531958243 0.00002023271424 -0.00002572836685 -0.00001255125913 0.00001883648778 -0.00000254262585 0.00000803554246 0.00003282727297 0.00005727630077 PES reduced grad norm 0.000514599106 tang from rgeq is 0.00005495713034 0.00070883037563 -0.00097783798347 -0.00122470504407 -0.00168293638064 -0.00005769685068 -0.00015793602388 0.00103918969389 -0.00006140947833 0.00162097589664 0.00009258243930 0.00220789754066 -0.00134034802064 0.00103283734870 0.00419285115774 0.01100325233522 -0.00823923868874 -0.00073347006553 -0.00336413637441 -0.09507392956333 -0.00098774392154 -0.00038734137449 0.14203601838474 -0.00198673311754 -0.00115957332358 -0.10206731744671 0.00006398356153 -0.00651731996024 -0.01546191918261 0.00017358818454 0.00888532973150 -0.09451480760311 -0.00058357112359 0.00587579287077 -0.05338269464043 -0.00045729107785 -0.00620956460943 -0.05914289251005 -0.00066829697390 0.00462446526481 -0.05607257484931 0.00146042240673 -0.00228003328518 0.15585933783549 -0.00036466049673 0.00064626215231 -0.01481245038086 0.00018932659663 0.00041715765191 -0.00123544715117 0.00044257869824 -0.00121637937829 -0.02202530039895 0.00021390048694 -0.00056569331931 -0.00063705723435 -0.00037665161002 0.00123991156674 test: rgeq*tang gives 1.09849585E-21 -1.67447826E-19 8.53223567E-19 -5.95040645E-19 -1.4293681E-19 3.27484113E-19 -1.63457506E-19 7.50841768E-19 1.20273385E-18 -1.18817547E-18 -4.25422298E-19 -1.95924015E-18 -1.51806833E-18 -3.92282134E-18 3.21491355E-18 6.09937837E-18 5.50973756E-18 -1.13075722E-17 9.57994263E-19 -1.99857424E-18 9.93230834E-18 -1.36711118E-18 -1.52076295E-17 -2.65518359E-19 -2.60441455E-18 -1.08260869E-17 -3.6433534E-18 -6.7021482E-19 1.0763208E-18 8.78729185E-18 -3.05630663E-18 -2.48519467E-18 1.48336645E-18 -5.75135371E-19 3.64382986E-18 5.7765E-19 -4.769669E-18 1.3440507E-17 1.07742591E-18 2.94317479E-19 -8.66062072E-18 -1.68220743E-18 -2.48688873E-17 3.0388154E-17 -6.50521303E-19 -2.99341444E-18 2.80706719E-18 -6.87790753E-19 -2.09386545E-18 -2.8460307E-19 2.87811208E-18 1.28156085E-18 3.86141145E-18 6.26804381E-19 -3.93023288E-19 -1.40946282E-18 -5.08219768E-21 tang * gmat * told -0.998722573 tcov is -0.00035118030714 -0.00137909513668 -0.00262323153839 -0.00137725474924 -0.00388570074476 0.04310961223245 0.08696356926544 -0.25905145999472 0.15711050891936 -0.26119955792833 0.46390053121335 -0.30950602590109 -1.12022066753023 -0.26161416320256 -0.17437854107017 1.74404879950658 1.16645624555480 -0.25523916848794 -3.36950019316685 -0.82159804145030 0.03664791262778 -0.21420769263592 0.99713811344037 0.12533920278487 -0.07104322680142 0.09643913298786 0.00565605019475 0.10388684929903 0.37098627434049 -0.05023868432659 1.26205930762585 -1.36301220146440 0.05136673347061 -0.02844151997777 -0.31009692887148 0.06439243576421 -0.12897215379061 0.11337486459090 -0.13019466989143 0.10026876344912 -0.06830320800974 -0.03334351352340 -1.12422221486738 3.92200252728612 -0.02060767054566 0.54425420437749 -1.36432898879610 -0.14733127499302 0.02876316849156 0.40773930407523 -0.05010649126792 -0.13355834639680 0.53890561879714 0.08851808396274 -0.19422940255058 0.32159167236137 0.62204135630848 -0.20726168344299 detK is 8.17032099E-35 dstep by linsolve dstep norm Chartesian whould be 0.0103318777 dstep norm by gmat whould be 0.0171572441 dstep is 0.00001480154459 0.00002293541850 -0.00006703117290 0.00004456016452 -0.00020522762507 0.00000827381370 -0.00004338831365 0.00011883122868 -0.00001204411460 0.00009905243688 0.00011109726289 -0.00000791498785 0.00004858433294 -0.00005394835065 -0.00001189815289 0.00062907067742 -0.00007349508705 0.00007173626921 -0.00012602045733 -0.00507921367797 0.00000574709880 0.00019425942936 -0.00178867034508 0.00004060191871 -0.00025395006046 -0.00533309915814 0.00002754853651 0.00011920217603 -0.00175123199780 0.00003840027750 0.00054316090238 -0.00537057992178 0.00003331269869 0.00001192144573 0.00138038764344 -0.00001729018934 -0.00011384335737 0.00163697837918 -0.00009091729252 0.00031754401814 0.00143824685447 0.00014097741793 -0.00034049222754 -0.00261296383513 0.00000927481854 0.00016603734589 0.00089656749892 0.00003914056630 -0.00004031420801 0.00000501467413 0.00003212126660 -0.00004668821845 0.00135724424411 0.00004033018257 -0.00006172941239 0.00003238505006 -0.00004416041955 0.00019539876180 dstep phi & psi is -0.00507921367797 -0.00261296383513 point nach dstep addition in Bohr/radian 2.04532380026001 2.84851238496640 1.90484242469409 2.32491935392358 2.10625777474402 2.04383080366191 1.89569114460422 -0.92197531178290 2.04244027577931 1.97661871768626 -3.03772478754868 2.55909383775897 2.01694819563726 -2.03261867441962 2.77124453306052 2.21526576043821 3.13460842820594 2.89386575045849 1.80934527999111 2.90612107996660 2.33227052894886 2.06785639984033 1.08964101800226 2.05008857188814 1.90426133437701 -1.41881493523845 1.87879876000296 2.05766972083982 0.20642827654698 2.88533677667800 1.98901748808303 0.70266811159766 2.03379615666124 1.91953235163361 -1.13635132043710 2.04927278193441 1.91591753872780 -3.22098506064573 2.04763930660742 1.95074868480463 0.94007043074309 2.53851256987119 2.06915853900283 -1.99959112732743 2.74973250323621 2.14893641165532 3.09472593018325 2.04528349100587 1.92911242542397 2.10584535368479 1.87058951814891 2.08068461422039 -0.00508936504268 2.03506604523630 1.89671987635729 0.01696883373953 2.04788719820512 1.92865190788320 ketten-point nach dstep addition phi & psi { 166.508474, -114.568133 }, Nr j in vri2 is = 9 hypo |dstep| 0.0171572441 rg 0.000514599106 smallest SVD of gmat(i,j) is 0.00673704928 Product of SVD of gmat(i,i) is 1.84122915E-14 vector of singular values 2.6634101528 2.1667187500 1.6539910461 0.7966973405 0.3268955891 7.2378648161 5.3258046165 4.5273793230 4.1884070704 3.8086583169 3.7222937092 3.3972651247 3.1810157367 3.0677242319 2.9326270032 2.7942179440 2.7434127765 2.6721416029 2.3636810052 2.0692643766 1.8822925170 1.7173085197 1.5654573154 1.4312674046 1.1511872097 0.9354775355 0.8911030906 0.8808704540 0.7088174259 0.6575442904 0.6215277443 0.5574703607 0.5083494984 0.4702680578 0.4500543515 0.4129072782 0.4144707973 0.3108939371 0.2986246656 0.2647856641 0.2332627640 0.2554646430 0.2501281267 0.2482676173 0.1984873587 0.1959423897 0.1703195124 0.1622435838 0.1562855328 0.1155242735 0.0995437621 0.0852123616 0.0689067973 0.0546894945 0.0345199094 0.0266864645 0.0067370493 0.0115108168 9 1.08233845513563 1.50736743677813 109.13943241787156 1.23029401091440 120.67968199427762 1.08154839557083 108.61510268751825 -52.82529458962257 1.08081256010063 113.25191110727408 -174.04881099706014 1.35421377806049 115.56262000173206 -116.46047230586566 1.46647906132735 126.92537955615872 179.59983475358354 1.53136739782864 103.66784902845602 166.50847392592254 1.23418408417287 118.47944526775288 62.43183199948817 1.08485986302342 109.10613839492920 -81.29210832900877 0.99421722230673 117.89579154924802 11.82746910992147 1.52685406047624 113.96230832766386 40.25991750484132 1.07623829047590 109.98110323938182 -65.10813520951535 1.08442816568625 109.77398971454525 -184.54885127927270 1.08356376799934 111.76966739581029 53.86206854385961 1.34332264302967 118.55405234668103 -114.56813323515506 1.45509538842240 123.12498778360906 177.31473592274310 1.08231712440265 110.53000103924514 120.65605200801883 0.98987307975823 119.21444781611319 -0.29159913960599 1.07691028639085 108.67404467567704 0.97224256406547 1.08369494654861 110.50361532756277 smallest SVD of gmat(i,j) is 0.00673704928 Product of SVD of gmat(i,i) is 1.84122915E-14 vector of singular values 2.6634101528 2.1667187500 1.6539910461 0.7966973405 0.3268955891 7.2378648161 5.3258046165 4.5273793230 4.1884070704 3.8086583169 3.7222937092 3.3972651247 3.1810157367 3.0677242319 2.9326270032 2.7942179440 2.7434127765 2.6721416029 2.3636810052 2.0692643766 1.8822925170 1.7173085197 1.5654573154 1.4312674046 1.1511872097 0.9354775355 0.8911030906 0.8808704540 0.7088174259 0.6575442904 0.6215277443 0.5574703607 0.5083494984 0.4702680578 0.4500543515 0.4129072782 0.4144707973 0.3108939371 0.2986246656 0.2647856641 0.2332627640 0.2554646430 0.2501281267 0.2482676173 0.1984873587 0.1959423897 0.1703195124 0.1622435838 0.1562855328 0.1155242735 0.0995437621 0.0852123616 0.0689067973 0.0546894945 0.0345199094 0.0266864645 0.0067370493 0.0115108168 kette( 9) angstroem,degree in Vri2 1 ch2 1.08233846 2 cc3 1.50736744 3 cch3 109.139432 4 oc4 1.23029401 5 occ4 120.679682 6 hc5 1.0815484 7 hcc5 108.615103 8 dih5 -52.8252946 9 hc6 1.08081256 10 hcc6 113.251911 11 dih6 -174.048811 12 nc7 1.35421378 13 ncc7 115.56262 14 dih7 -116.460472 15 cn8 1.46647906 16 cnc8 126.92538 17 dih8 179.599835 18 cc9 1.5313674 19 ccn9 103.667849 20 dih9 166.508474 21 oc10 1.23418408 22 occ10 118.479445 23 dih10 62.431832 24 hc11 1.08485986 25 hcn11 109.106138 26 dih11 -81.2921083 27 hn12 0.994217222 28 hnc12 117.895792 29 dih12 11.8274691 30 cc13 1.52685406 31 ccn13 113.962308 32 dih13 40.2599175 33 hc14 1.07623829 34 hcc14 109.981103 35 dih14 -65.1081352 36 hc15 1.08442817 37 hcc15 109.77399 38 dih15 -184.548851 39 hc16 1.08356377 40 hcc16 111.769667 41 dih16 53.8620685 42 nc17 1.34332264 43 ncc17 118.554052 44 dih17 -114.568133 45 cn18 1.45509539 46 cnc18 123.124988 47 dih18 177.314736 48 hc19 1.08231712 49 hcn19 110.530001 50 dih19 120.656052 51 hn20 0.98987308 52 hnc20 119.214448 53 dih20 -0.29159914 54 hc21 1.07691029 55 hcn21 108.674045 56 dih21 0.972242564 57 hc22 1.08369495 58 hcn22 110.503615 Energy -492.627876 at iter 1kete( 9) iterNT= 2 Diag of Hessian 0.37857750000000 0.33044340000000 0.25591950000000 0.81392370000000 0.64716000000000 0.38058770000000 0.25790220000000 0.20284740000000 0.37969920000000 0.27349070000000 0.19449570000000 0.52257890000000 0.69243570000000 0.13932350000000 0.37913850000000 0.56579970000000 0.06398570000000 0.31472620000000 0.53790510000000 0.43164270000000 0.79753640000000 0.67583190000000 0.16323910000000 0.36493150000000 0.31292730000000 0.26115850000000 0.53183550000000 0.34266200000000 0.05000380000000 0.31802670000000 0.52895530000000 0.41521480000000 0.39567380000000 0.27441090000000 0.21545680000000 0.37087300000000 0.26900050000000 0.21689690000000 0.37275710000000 0.26064140000000 0.21094690000000 0.55185020000000 0.74833760000000 0.14989340000000 0.38714300000000 0.43801450000000 0.05549860000000 0.37361690000000 0.29781700000000 0.21038020000000 0.54960700000000 0.31981180000000 0.04306460000000 0.39372840000000 0.29311420000000 0.21780460000000 0.37056380000000 0.29919790000000 eigenvalues of H -0.00223259597 0.00167570702 0.0149591848 0.0257927989 0.0297103496 0.0575639499 0.0712509004 0.0763418772 0.0830769119 0.128196369 0.142080937 0.147810739 0.148878739 0.181932443 0.191272848 0.206883797 0.213607227 0.220846624 0.239451967 0.262227933 0.265799632 0.27224974 0.275951876 0.281656735 0.292718338 0.303965027 0.323226402 0.345254225 0.350347619 0.354926571 0.356864251 0.364721664 0.368527693 0.375298748 0.38091311 0.381707231 0.384619224 0.393350709 0.395591378 0.400764706 0.406683464 0.408837777 0.413467856 0.42964595 0.465806529 0.489068603 0.494407938 0.511474066 0.53011462 0.545451075 0.567892978 0.597338143 0.675495838 0.792591713 0.831708835 0.91111925 1.16394857 1.26617001 first 10 eigenvector componentes phi psi of H 1 0.0578824533 0.00496120869 2 -0.664499369 -0.0281628597 3 0.324706401 -0.0189621132 4 0.059274993 0.0104469768 5 -0.0873318709 -0.00752590633 6 0.0485412381 -0.00694199681 7 0.27700194 -0.0114330876 8 -0.00454700307 -0.0125652682 9 0.0970503447 0.0211357385 10 0.303954527 0.00162612573 det of Hessian -4.14858322E-37 grad -0.00000610000000 0.00006400000000 0.00002470000000 -0.00012930000000 0.00051910000000 0.00006470000000 0.00015850000000 -0.00020720000000 0.00022380000000 -0.00031210000000 0.00071960000000 -0.00010560000000 -0.00006340000000 -0.00140710000000 -0.00049720000000 0.00092720000000 0.00139260000000 0.00005210000000 -0.00333830000000 -0.00126070000000 0.00018130000000 -0.00039310000000 0.00214280000000 0.00002480000000 -0.00065760000000 0.00017600000000 0.00010340000000 0.00038520000000 0.00011220000000 -0.00032770000000 0.00069410000000 -0.00331070000000 0.00031810000000 -0.00027220000000 -0.00020000000000 0.00003050000000 -0.00005480000000 0.00074400000000 -0.00035950000000 0.00023570000000 -0.00015030000000 0.00083950000000 -0.00312980000000 0.00558210000000 0.00012570000000 0.00200980000000 -0.00149490000000 -0.00007700000000 -0.00009690000000 0.00073350000000 0.00001720000000 0.00001730000000 0.00087950000000 0.00015020000000 -0.00019880000000 0.00054170000000 0.00086300000000 -0.00007210000000 gradcont 0.00003409550176 -0.00000746041002 -0.00011040317512 -0.00044471468819 0.00041037723579 0.00034280354380 -0.00023971773131 -0.00029287950342 -0.00010630392921 0.00007836140049 0.00001746229265 -0.00025230511046 0.00022948633191 0.00027930202833 0.00001303845851 0.00066563488772 0.00079572944182 -0.00061599845728 0.00020728308521 -0.00072423876933 -0.00077088014959 0.00072757791703 -0.00019304694411 0.00067324389118 -0.00124055489247 -0.00113897172045 0.00053379759033 -0.00007095991929 -0.00175953421171 -0.00061325351292 0.00008714968207 -0.00207660713618 0.00045185872250 0.00035721222963 0.00091867425574 0.00009677982185 -0.00001230195666 0.00107928470533 -0.00027530909513 0.00000998213564 0.00099947137920 0.00106398802906 -0.00085671550343 -0.00084290350040 -0.00006433721112 -0.00026350452559 -0.00007960046764 0.00009959253432 -0.00014184139759 0.00016124897934 -0.00013525089329 0.00018826044620 0.00044655922815 0.00031093878189 -0.00004898553620 0.00046386827687 -0.00027285720058 0.00018666772705 full gradient norm 0.00286543635 projector by dyadic product print rgeq leave out rgrad 0.00000077181316 -0.00000192281777 -0.00000104018150 0.00000277857836 0.00000150105625 0.00000075719619 -0.00000013405972 -0.00000081266239 -0.00000075687749 -0.00000170369372 0.00000504790281 0.00000446548196 0.00001242288757 -0.00000431834417 -0.00000266239533 -0.00002437141549 0.00001194791197 0.00000073610842 -0.00001572010163 -0.00000012993515 -0.00000039539880 -0.00000257136400 0.00000718023569 -0.00000024135304 -0.00000268126447 0.00000082700014 0.00000067221683 0.00000224200561 -0.00000019491015 -0.00000134711062 -0.00000006960053 -0.00001572382568 0.00000129776620 -0.00000105455872 -0.00000095036119 0.00000021743353 -0.00000017490895 0.00000312536427 -0.00000146688724 0.00000147599553 -0.00000063423881 0.00000183762299 0.00000118442976 0.00003305263793 0.00000119206326 0.00000497762854 -0.00000592950115 -0.00000059475538 0.00000058656974 0.00000322426253 -0.00000038718283 -0.00000052012565 0.00000375147209 0.00000018482458 -0.00000103154670 0.00000267031691 0.00000495512633 PES reduced grad norm 5.27830663E-05 tang from rgeq is 0.00006121060788 0.00076953463226 -0.00103410462351 -0.00118989090705 -0.00190738739910 -0.00005679288635 -0.00018822996446 0.00110178539335 -0.00007425087857 0.00168891754057 0.00010633844784 0.00213346414596 -0.00154467287432 0.00103745980131 0.00418971551529 0.01233207782278 -0.00769082944056 -0.00066596563938 -0.00367908460493 -0.10391850569797 -0.00088435834647 -0.00073522226732 0.13760132934302 -0.00192518183681 -0.00140578897583 -0.11133175448885 0.00011443605031 -0.00640037729892 -0.01753171253043 0.00010038654709 0.00960327630257 -0.10372562921352 -0.00061963602530 0.00614553177125 -0.05236818773974 -0.00044884275549 -0.00650412802607 -0.05807159225649 -0.00074098766598 0.00483970932544 -0.05504139606282 0.00133858061649 -0.00190313861702 0.15096804988719 -0.00033159078172 0.00059364789638 -0.01445709587283 0.00018396567320 0.00041176802080 -0.00126310995696 0.00044732084206 -0.00115884098991 -0.02132429820779 0.00020416709331 -0.00058994584480 -0.00067636839192 -0.00038259998062 0.00121683874324 test: rgeq*tang gives 2.83524427E-20 9.44309387E-20 4.36008555E-19 -5.5364191E-19 3.41078992E-18 -4.48437771E-19 -3.07181792E-19 9.56988412E-19 -1.01096029E-18 8.79908414E-19 -4.27550468E-18 -1.34641181E-18 4.63770391E-18 -3.41777794E-18 -1.19389294E-18 -1.82049615E-17 -6.55412919E-18 6.12891865E-18 4.33426759E-18 3.84286143E-17 -7.0261383E-18 3.82181266E-18 1.48336645E-18 5.92777479E-18 4.90177967E-18 1.96108774E-17 4.18828676E-18 -1.99619196E-18 1.46643902E-18 -7.0706737E-18 -3.55520904E-18 -2.7018657E-17 6.86043748E-19 7.81917289E-19 2.06554278E-18 -8.24665983E-19 -1.1130807E-18 7.80159696E-18 1.76902831E-18 -7.96075975E-18 2.94902462E-18 1.45181447E-18 1.01474547E-17 -1.78435961E-17 -4.47233396E-19 -7.2370495E-18 5.44811592E-18 4.11488606E-18 2.13452303E-18 -4.52654407E-18 5.23254603E-19 1.15789404E-18 1.6042804E-18 -5.57347679E-19 1.70761842E-18 2.30392962E-19 7.86046575E-19 tang * gmat * told -1.00031303 tcov is -0.00037130512783 -0.00149132795825 -0.00283257917702 -0.00143648144747 -0.00429593437596 0.04027891032512 0.09869134805601 -0.25262924283768 0.16037315866857 -0.27086606494094 0.46952276823927 -0.30968857909988 -1.12947699228170 -0.28027110307942 -0.17580892036297 1.76190767327520 1.12454728513063 -0.25480509818404 -3.40303468280238 -0.89020716194143 0.03601192442045 -0.21419493476926 0.97748697251617 0.12616354506152 -0.06337470522224 0.09406258252428 0.00613254112792 0.10364414108684 0.40019682444869 -0.05005658919148 1.25268416645157 -1.37389416710011 0.05193320201921 -0.02849333399241 -0.31192975577439 0.06396648712044 -0.12831480225147 0.11171602775231 -0.13041160232556 0.10031286255553 -0.07252950227060 -0.02939047359929 -1.13092650798308 3.88210463291363 -0.01947745360467 0.55039392338243 -1.39321339295001 -0.14581071341193 0.02904143850079 0.39821320235005 -0.04908383777372 -0.13346062121730 0.52551504046070 0.08708718864810 -0.19344564917702 0.31156916903206 0.62872058442315 -0.21069740463396 detK is 8.24775028E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 9 |rgnorm| 5.27830663E-05 pred-step length 0.351111 pred-step by tangent would be -0.00002149171774 -0.00027019207427 0.00036308550846 0.00041778378627 0.00066970469709 0.00001994060712 0.00006608961105 -0.00038684897124 0.00002607030023 -0.00059299752659 -0.00003733659876 -0.00074908272975 0.00054235163758 -0.00036426354830 -0.00147105520429 -0.00432992817643 0.00270033481571 0.00023382786161 0.00129176707472 0.03648693045412 0.00031050794339 0.00025814462550 -0.04831334034696 0.00067595251990 0.00049358797309 0.03908980365033 -0.00004017975606 0.00224724287380 0.00615557711827 -0.00003524682094 -0.00337181594587 0.03641920939879 0.00021756102448 -0.00215776380574 0.01838704676549 0.00015759362872 0.00228367089536 0.02038957482877 0.00026016892039 -0.00169927518096 0.01932563961301 -0.00046999037884 0.00066821290296 -0.05300654296394 0.00011642517096 -0.00020843630655 0.00507604538901 -0.00006459237148 -0.00014457628155 0.00044349180010 -0.00015705926818 0.00040688181881 0.00748719566803 -0.00007168531230 0.00020713647551 0.00023748038246 0.00013433506180 -0.00042724546798 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.034465081 Ag is ... 0.00000462449708 0.00005843041417 -0.00007831608476 -0.00009001941731 -0.00014460769924 -0.00000430667794 -0.00001423303696 0.00008341012337 -0.00000560366152 0.00012789580271 0.00000796210584 0.00016122937270 -0.00011751753607 0.00007856773967 0.00031698805180 0.00093621895776 -0.00058083133757 -0.00005024491854 -0.00027891565898 -0.00787907087201 -0.00006677716355 -0.00005596331164 0.01040459685387 -0.00014554047675 -0.00010668129971 -0.00844071936798 0.00000876165110 -0.00048444442764 -0.00133048120090 0.00000749713002 0.00072784874892 -0.00786502909179 -0.00004695857178 0.00046545520285 -0.00396049065965 -0.00003396037844 -0.00049261391397 -0.00439206825592 -0.00005616624404 0.00036649743176 -0.00416282845485 0.00010112216693 -0.00014374963222 0.01141498430747 -0.00002505383490 0.00004492336389 -0.00109345628279 0.00001391369497 0.00003113112501 -0.00009557566725 0.00003384980680 -0.00008763884067 -0.00161202876529 0.00001545002583 -0.00004464062557 -0.00005120669009 -0.00002898102103 0.00009199580368 tang*gmat*Ag -0.0756712945 pred-step length set to 0.351111 pred-step by Branin used -0.00002145742828 -0.00027111411260 0.00036338260005 0.00041768546032 0.00067097227720 0.00001998276383 0.00006604055851 -0.00038701867682 0.00002600070088 -0.00059342993796 -0.00003694376106 -0.00074809598605 0.00054527531526 -0.00036455026583 -0.00147080823556 -0.00434400774896 0.00269502749366 0.00023313383441 0.00129415429355 0.03655848307575 0.00030984259984 0.00025966688393 -0.04827679356753 0.00067530031681 0.00049499573659 0.03916450317227 -0.00004065360986 0.00224779719545 0.00617336425268 -0.00003478629721 -0.00337718071095 0.03649332993868 0.00021788535470 -0.00215968817040 0.01837647269639 0.00015757440701 0.00228570319132 0.02037897051694 0.00026060847981 -0.00170052920881 0.01931530964577 -0.00046920164678 0.00066699089043 -0.05296493931754 0.00011624850368 -0.00020844209492 0.00507358083938 -0.00006455882813 -0.00014444681679 0.00044346617390 -0.00015706136029 0.00040663970732 0.00747973045183 -0.00007168732420 0.00020713020368 0.00023759640490 0.00013447044504 -0.00042685579130 along NT |Ag| = 0.075671314 at node 9 ketten-point nach predictor phi & psi is { 168.603121, -117.602801 }, smallest SVD of gmat(i,j) is 0.00668348424 Product of SVD of gmat(i,i) is 1.72482868E-14 vector of singular values 2.6640232885 2.1667106938 1.6533617625 0.7969257735 0.3269536699 7.1933409199 5.3260876546 4.5465543910 4.1838234182 3.8056103376 3.7218635995 3.3957363656 3.1829475937 3.0705800934 2.9369217228 2.7927606540 2.7401439441 2.6686841029 2.3642641792 2.0688490348 1.8817767864 1.7152181460 1.5719488537 1.4253863642 1.1518673182 0.9385840904 0.8916081940 0.8801585957 0.7104697594 0.6576807035 0.6192406284 0.5569437160 0.5090184113 0.4703614497 0.4501711456 0.4146931893 0.4124252530 0.3107809718 0.2988873086 0.2645111589 0.2328233707 0.2551790193 0.2504773232 0.2484071861 0.1980947143 0.1957784908 0.1698841498 0.1631890460 0.1514381549 0.1140493915 0.0995784919 0.0842407904 0.0679710131 0.0547659446 0.0345906296 0.0268219658 0.0066834842 0.0115941888 10 1.08232710035661 1.50722396940648 109.16025270736404 1.23051504048233 120.71812587422941 1.08155896999124 108.61888653282679 -52.84746912656893 1.08082631907533 113.21791007612870 -174.05092771866455 1.35381790281877 115.59386197621107 -116.48135949767969 1.46570074333522 126.67648624404330 179.75424845583817 1.53149076690797 103.74199860808966 168.60312072778930 1.23434804577191 118.49432308439667 59.66577545821740 1.08521721646621 109.13449956173251 -79.04814757312823 0.99419570934859 118.02458084274646 12.18117682973701 1.52683565236542 113.76881012477482 42.35083130690300 1.07635359040943 109.85736222119489 -64.05524087351846 1.08451155044921 109.90495086164191 -183.38122226878565 1.08370167603102 111.67223424845210 54.96875427512320 1.34307435227714 118.59226810997212 -117.60280074372436 1.45515690446493 123.11304493120461 177.60543069410980 1.08228296135116 110.52172484621465 120.68146074833719 0.98978996648783 119.23774655530546 0.13695785049919 1.07687235110270 108.68591236224975 0.98585583539936 1.08376610522467 110.47915829207133 smallest SVD of gmat(i,j) is 0.00668348424 Product of SVD of gmat(i,i) is 1.72482868E-14 vector of singular values 2.6640232885 2.1667106938 1.6533617625 0.7969257735 0.3269536699 7.1933409199 5.3260876546 4.5465543910 4.1838234182 3.8056103376 3.7218635995 3.3957363656 3.1829475937 3.0705800934 2.9369217228 2.7927606540 2.7401439441 2.6686841029 2.3642641792 2.0688490348 1.8817767864 1.7152181460 1.5719488537 1.4253863642 1.1518673182 0.9385840904 0.8916081940 0.8801585957 0.7104697594 0.6576807035 0.6192406284 0.5569437160 0.5090184113 0.4703614497 0.4501711456 0.4146931893 0.4124252530 0.3107809718 0.2988873086 0.2645111589 0.2328233707 0.2551790193 0.2504773232 0.2484071861 0.1980947143 0.1957784908 0.1698841498 0.1631890460 0.1514381549 0.1140493915 0.0995784919 0.0842407904 0.0679710131 0.0547659446 0.0345906296 0.0268219658 0.0066834842 0.0115941888 kette( 10) angstroem,degree in Vri2 1 ch2 1.0823271 2 cc3 1.50722397 3 cch3 109.160253 4 oc4 1.23051504 5 occ4 120.718126 6 hc5 1.08155897 7 hcc5 108.618887 8 dih5 -52.8474691 9 hc6 1.08082632 10 hcc6 113.21791 11 dih6 -174.050928 12 nc7 1.3538179 13 ncc7 115.593862 14 dih7 -116.481359 15 cn8 1.46570074 16 cnc8 126.676486 17 dih8 179.754248 18 cc9 1.53149077 19 ccn9 103.741999 20 dih9 168.603121 21 oc10 1.23434805 22 occ10 118.494323 23 dih10 59.6657755 24 hc11 1.08521722 25 hcn11 109.1345 26 dih11 -79.0481476 27 hn12 0.994195709 28 hnc12 118.024581 29 dih12 12.1811768 30 cc13 1.52683565 31 ccn13 113.76881 32 dih13 42.3508313 33 hc14 1.07635359 34 hcc14 109.857362 35 dih14 -64.0552409 36 hc15 1.08451155 37 hcc15 109.904951 38 dih15 -183.381222 39 hc16 1.08370168 40 hcc16 111.672234 41 dih16 54.9687543 42 nc17 1.34307435 43 ncc17 118.592268 44 dih17 -117.602801 45 cn18 1.4551569 46 cnc18 123.113045 47 dih18 177.605431 48 hc19 1.08228296 49 hcn19 110.521725 50 dih19 120.681461 51 hn20 0.989789966 52 hnc20 119.237747 53 dih20 0.13695785 54 hc21 1.07687235 55 hcn21 108.685912 56 dih21 0.985855835 57 hc22 1.08376611 58 hcn22 110.479158 Energy -492.628448 at iter 1kete( 10) iterNT= 1 Diag of Hessian 0.37859670000000 0.33064670000000 0.25587580000000 0.81310730000000 0.64611150000000 0.38055500000000 0.25786500000000 0.20282290000000 0.37968650000000 0.27350110000000 0.19467470000000 0.52365290000000 0.69084650000000 0.14071420000000 0.38043540000000 0.56136500000000 0.06598060000000 0.31530130000000 0.55362700000000 0.42772370000000 0.79628810000000 0.68038820000000 0.16454380000000 0.36418520000000 0.31222640000000 0.25989280000000 0.53200650000000 0.34268080000000 0.04988650000000 0.31807180000000 0.52908110000000 0.41665470000000 0.39545130000000 0.27416230000000 0.21730060000000 0.37061910000000 0.26806060000000 0.21700300000000 0.37248000000000 0.26072430000000 0.21126800000000 0.55263030000000 0.75186410000000 0.15024080000000 0.38705940000000 0.43862290000000 0.05579100000000 0.37370380000000 0.29778590000000 0.21037850000000 0.54992030000000 0.31991490000000 0.04326000000000 0.39383740000000 0.29304960000000 0.21773230000000 0.37042610000000 0.29938180000000 eigenvalues of H -0.00175345365 0.00235216171 0.0154191517 0.0259434602 0.0299586076 0.0580089834 0.0717938036 0.0763442917 0.0830723068 0.128811892 0.142265948 0.148159327 0.14899695 0.18198568 0.191691743 0.207122788 0.21366774 0.220753311 0.238972623 0.262495832 0.265939254 0.27285373 0.275944824 0.28156262 0.291524526 0.30497787 0.324850244 0.346634531 0.350461693 0.354956242 0.356907395 0.365644508 0.368737524 0.375214912 0.380970455 0.381685092 0.384832091 0.393398533 0.395633044 0.400499034 0.406702182 0.409163816 0.413521123 0.430103554 0.466248774 0.489388976 0.494536441 0.512292112 0.530576007 0.545644252 0.565629376 0.597907986 0.675533354 0.794670579 0.830260356 0.918289098 1.16143441 1.27047034 first 10 eigenvector componentes phi psi of H 1 -0.0599186652 0.00460855378 2 0.682911793 -0.026421896 3 -0.335698346 -0.0184791054 4 -0.061605581 0.0111104745 5 0.0919562769 -0.00627395071 6 -0.0503096735 -0.00791291675 7 -0.29144442 -0.010596193 8 0.00265839365 -0.0132548883 9 -0.100123756 0.0208649347 10 -0.308919076 0.00370082458 det of Hessian -5.05135318E-37 grad -0.00001340000000 0.00006380000000 0.00003210000000 -0.00015280000000 0.00049360000000 0.00006520000000 0.00016400000000 -0.00021910000000 0.00024110000000 -0.00033560000000 0.00073800000000 -0.00013110000000 -0.00020070000000 -0.00143090000000 -0.00048280000000 0.00114720000000 0.00151040000000 0.00006910000000 -0.00350500000000 -0.00125330000000 0.00016510000000 -0.00041710000000 0.00220740000000 0.00002820000000 -0.00066740000000 0.00018530000000 0.00010690000000 0.00039520000000 0.00013100000000 -0.00037260000000 0.00073580000000 -0.00349700000000 0.00030790000000 -0.00028220000000 -0.00019650000000 0.00003970000000 -0.00009900000000 0.00074480000000 -0.00036110000000 0.00022050000000 -0.00017480000000 0.00077520000000 -0.00304990000000 0.00592820000000 0.00011560000000 0.00202580000000 -0.00159070000000 -0.00009490000000 -0.00010330000000 0.00075640000000 -0.00000880000000 0.00000330000000 0.00090540000000 0.00014840000000 -0.00019030000000 0.00057710000000 0.00092380000000 -0.00012500000000 gradcont 0.00001337562582 0.00001273854812 -0.00010058591393 -0.00048292710968 0.00039563714816 0.00033164569792 -0.00023627052727 -0.00026715258084 -0.00011730924195 0.00008935740662 0.00000413190575 -0.00026009496011 0.00022634737296 0.00027149460128 0.00007501350446 0.00067848344963 0.00081354401920 -0.00058491365877 0.00018344081031 -0.00072287529733 -0.00077868492860 0.00071667152985 -0.00024902252224 0.00068534789090 -0.00129175025734 -0.00117142395539 0.00053893882833 -0.00005836231873 -0.00176430927730 -0.00067914276537 0.00011400380929 -0.00211400438658 0.00040336959400 0.00039085065199 0.00096547432999 0.00008996283099 -0.00001195003677 0.00105066554292 -0.00021181947784 -0.00002363075554 0.00101939676969 0.00099948128688 -0.00086796503374 -0.00080745867131 -0.00006321948834 -0.00026627887991 -0.00007612709959 0.00009201770308 -0.00012687037305 0.00013135390702 -0.00013282369211 0.00019455283081 0.00034877921486 0.00026364265270 -0.00003381789408 0.00038964923815 -0.00024908490748 0.00015513932510 full gradient norm 0.00290224171 projector by dyadic product print rgeq leave out rgrad -0.00000648184850 -0.00000256735170 0.00000618624607 -0.00001983078300 -0.00002748924194 0.00000082601399 0.00000429623143 -0.00001132094133 0.00001502887974 -0.00002311061437 0.00001862950061 -0.00002029231917 -0.00012436581987 -0.00001865903918 0.00001507239452 0.00018921190220 0.00012043783215 0.00001738974894 -0.00016001512045 0.00001577040177 -0.00001782061598 -0.00002393793245 0.00005737922139 0.00000298978690 -0.00000806498483 0.00000894576511 0.00000347949789 0.00000965962478 0.00001784718306 -0.00004404643206 0.00003694944151 -0.00017980498326 -0.00001103850992 -0.00000922615769 0.00000389187994 0.00000921323067 -0.00004400655840 -0.00000107053734 -0.00000065258107 -0.00001530343509 -0.00002412500543 -0.00006811094240 0.00010219743513 0.00034173403385 -0.00000974752467 0.00000745861353 -0.00009168900339 -0.00001797953584 -0.00000515605412 0.00002119983192 -0.00002650577757 -0.00001464029118 0.00002374608233 -0.00000262676499 0.00000880205509 0.00003443550592 0.00005996911671 PES reduced grad norm 0.000535194856 tang from rgeq is 0.00004624702826 0.00075993782834 -0.00085722286046 -0.00126947212357 -0.00178667562959 -0.00004501636276 -0.00026187631594 0.00104044808957 -0.00005574468310 0.00157428042843 0.00030290023277 0.00228153675326 -0.00154800251042 0.00082882593841 0.00457883856353 0.01109712441336 -0.00663438150657 -0.00052494229146 -0.00485293283737 -0.09246636881246 -0.00080502472052 -0.00177685698928 0.14040778293365 -0.00196262635616 -0.00078548546817 -0.09993137647302 0.00005409717845 -0.00671606681620 -0.01214727124620 -0.00027868388105 0.00870539202201 -0.09216318626863 -0.00070931692619 0.00599327881700 -0.05600125763835 -0.00042952798306 -0.00618460636702 -0.06265424811075 -0.00040800238985 0.00403590995582 -0.05949116248427 0.00123497437437 -0.00093500321929 0.15527476643088 -0.00028772230003 0.00058615618065 -0.01633344730483 0.00018268937185 0.00034472076598 -0.00101822368906 0.00041501401725 -0.00103751272616 -0.02332497208943 0.00021190440301 -0.00055373788626 -0.00047792631811 -0.00034426775963 0.00112885845343 test: rgeq*tang gives 1.36951331E-19 3.74415032E-20 4.07983676E-19 -1.49977771E-18 -2.76810367E-18 7.386392E-20 -5.47540626E-19 9.67205747E-20 -4.72220868E-19 8.40150805E-19 -1.07573184E-18 2.78991477E-20 -1.35988493E-18 4.72220868E-20 3.95564386E-19 4.92157906E-18 -5.01147043E-18 -1.23677398E-18 2.82993708E-18 -5.72890734E-18 -3.70661618E-18 -1.06302635E-18 1.6062127E-17 1.03119644E-18 8.5107753E-18 5.50947287E-18 9.27250276E-18 1.41054809E-18 3.95511447E-19 3.87469928E-18 1.17864635E-17 1.44927337E-17 -1.24407964E-18 2.8460307E-18 5.00464123E-18 -3.50659729E-18 4.24202041E-18 -1.02717568E-17 -2.57392137E-18 7.70323526E-19 -8.91422768E-19 -6.31886579E-19 -5.86146799E-18 -1.71202299E-17 1.27393755E-18 -5.36680075E-18 3.60327816E-18 1.15196481E-19 1.43656788E-18 -9.21571847E-19 -9.53653219E-19 6.57297567E-19 -2.49641785E-18 1.71100655E-19 1.04354459E-18 -3.19839641E-18 -4.91279109E-18 tang * gmat * told -0.998729882 tcov is -0.00031343666947 -0.00133621431721 -0.00245413317002 -0.00141504454489 -0.00398491659884 0.04202566578084 0.08926942424409 -0.27073827614970 0.16122333697978 -0.26949544720049 0.46560165790293 -0.32425066042388 -1.19183913250240 -0.25150124482077 -0.17428477533964 1.83698437720185 1.17031908944217 -0.24451526660722 -3.34930089593133 -0.85714279651463 0.03623356277116 -0.23475097163664 1.00661554964351 0.12935064107841 -0.07644374341890 0.10658878267575 0.00464989680332 0.10227315616037 0.38127920995996 -0.05856141323218 1.23201087344675 -1.33709057571772 0.04852246575378 -0.02352098626618 -0.31237791325764 0.06470489436350 -0.13241357595878 0.09880739838080 -0.12939983176556 0.08529539657223 -0.07058255917514 -0.03511979284771 -1.01195556045245 3.89507162436474 -0.01151761391501 0.51360854269820 -1.41729170878953 -0.14466458601288 0.03449746118675 0.38352839224497 -0.05334174771865 -0.12867377892074 0.52220003467620 0.09617875588762 -0.20372479904154 0.33123216399236 0.66217542489241 -0.22417168446375 detK is 1.31618902E-34 dstep by linsolve dstep norm Chartesian whould be 0.0090672388 dstep norm by gmat whould be 0.0151395983 dstep is 0.00001446539757 0.00001938529019 -0.00005347202766 0.00004360311466 -0.00021199548446 0.00001078690266 -0.00005693130318 0.00012618745661 -0.00001285623546 0.00009948476883 0.00014190119777 0.00000211329917 0.00008172340299 -0.00007049961777 -0.00000260851828 0.00049766827286 0.00012782244466 0.00006984585313 -0.00018536600508 -0.00451379344652 -0.00000525189327 0.00023644458947 -0.00159867386438 0.00003313187657 -0.00018483950464 -0.00472676724795 0.00002634438384 0.00016130015976 -0.00151866371577 0.00005627865949 0.00049598673592 -0.00468877728853 0.00002289600124 0.00002364216522 0.00098198365616 -0.00002293710028 -0.00007993516153 0.00118183983834 -0.00007374025259 0.00028311467090 0.00100874121208 0.00016378653934 -0.00039996272876 -0.00239377851539 0.00001040769444 0.00018311553440 0.00084887060877 0.00004117191309 -0.00004237625463 0.00001104094402 0.00003190820007 -0.00004945378848 0.00129157449713 0.00004333543414 -0.00006272834412 0.00004087745362 -0.00004373462602 0.00020409599460 dstep phi & psi is -0.00451379344652 -0.00239377851539 point nach dstep addition in Bohr/radian 2.04531680822930 2.84826065614398 1.90515233526648 2.32538064249855 2.10671675153676 2.04386157332841 1.89570025385955 -0.92223614300311 2.04245342024473 1.97612477251713 -3.03761983011197 2.55834785507209 2.01757519435551 -2.03305372430322 2.76977111630668 2.21141942096211 3.13743127814427 2.89416873014603 1.81045406827958 2.93816576959583 2.33257511965543 2.06835251131373 1.03976555057035 2.05079700408151 1.90457149060896 -1.38437719931413 1.87878445077694 2.06007881819503 0.21108297708390 2.88535826904029 1.98613629410800 0.73447266424781 2.03403693801718 1.91739630562843 -1.11699286408454 2.04940741924115 1.91812330675759 -3.19942425029045 2.04782617483464 1.94933127026672 0.96039448160094 2.53820715476374 2.06942556716449 -2.05494984516036 2.74985915943433 2.14891108509480 3.10064838163140 2.04526010409085 1.92892560235255 2.10629986080271 1.87046436498867 2.08104180013923 0.00368193990627 2.03503769334623 1.89686427821685 0.01724730759805 2.04797793402414 1.92842914808650 ketten-point nach dstep addition phi & psi { 168.344499, -117.739954 }, Nr j in vri2 is = 10 hypo |dstep| 0.0151395983 rg 0.000535194856 smallest SVD of gmat(i,j) is 0.00668661723 Product of SVD of gmat(i,i) is 1.72040672E-14 vector of singular values 2.6638498932 2.1667210466 1.6535214829 0.7968463110 0.3269307923 7.2006023811 5.3248410787 4.5445915446 4.1840098335 3.8056515251 3.7220409912 3.3958747457 3.1828584660 3.0705586732 2.9366037587 2.7926124426 2.7400696651 2.6687466490 2.3641146410 2.0688101289 1.8820157054 1.7153860378 1.5714210851 1.4256450319 1.1517741418 0.9386741943 0.8916456656 0.8801128519 0.7104230712 0.6576742550 0.6193132918 0.5570044399 0.5089742321 0.4702789994 0.4501237333 0.4146662743 0.4124600558 0.3108305366 0.2989167999 0.2645395276 0.2328214232 0.2551969553 0.2504521622 0.2483991648 0.1981067999 0.1957732833 0.1698481188 0.1630797097 0.1511257853 0.1141424537 0.0996000761 0.0842341540 0.0679872571 0.0547379482 0.0345594242 0.0267914236 0.0066866172 0.0116057107 10 1.08233475511331 1.50723422765754 109.15718898583364 1.23053811425078 120.70597942760013 1.08156467817278 108.61562460940740 -52.84023911782142 1.08081951585032 113.22361013355281 -174.04279737886128 1.35381902112823 115.59854438232632 -116.48539882826665 1.46569936296716 126.70500053589680 179.76157214250111 1.53152772773186 103.73137791825113 168.34449941170678 1.23434526659042 118.50787036156703 59.57417819226107 1.08523474909557 109.12390903814735 -79.31897138927452 0.99420965019243 118.03382266120698 12.09416380764988 1.52686543374153 113.79722807165759 42.08218415511256 1.07636570644827 109.85871681749077 -63.99897735403355 1.08449941266170 109.90037091421596 -183.31350783346409 1.08366265438024 111.68845552433866 55.02655088964415 1.34316102435808 118.56935193347391 -117.73995415080779 1.45516241197817 123.12353667857002 177.65406739772195 1.08230474858348 110.51929686565413 120.68209334783604 0.98980685157564 119.23491306192267 0.21095961868448 1.07689528322075 108.68231829284778 0.98819794098695 1.08374296186343 110.49085213126821 smallest SVD of gmat(i,j) is 0.00668661723 Product of SVD of gmat(i,i) is 1.72040672E-14 vector of singular values 2.6638498932 2.1667210466 1.6535214829 0.7968463110 0.3269307923 7.2006023811 5.3248410787 4.5445915446 4.1840098335 3.8056515251 3.7220409912 3.3958747457 3.1828584660 3.0705586732 2.9366037587 2.7926124426 2.7400696651 2.6687466490 2.3641146410 2.0688101289 1.8820157054 1.7153860378 1.5714210851 1.4256450319 1.1517741418 0.9386741943 0.8916456656 0.8801128519 0.7104230712 0.6576742550 0.6193132918 0.5570044399 0.5089742321 0.4702789994 0.4501237333 0.4146662743 0.4124600558 0.3108305366 0.2989167999 0.2645395276 0.2328214232 0.2551969553 0.2504521622 0.2483991648 0.1981067999 0.1957732833 0.1698481188 0.1630797097 0.1511257853 0.1141424537 0.0996000761 0.0842341540 0.0679872571 0.0547379482 0.0345594242 0.0267914236 0.0066866172 0.0116057107 kette( 10) angstroem,degree in Vri2 1 ch2 1.08233476 2 cc3 1.50723423 3 cch3 109.157189 4 oc4 1.23053811 5 occ4 120.705979 6 hc5 1.08156468 7 hcc5 108.615625 8 dih5 -52.8402391 9 hc6 1.08081952 10 hcc6 113.22361 11 dih6 -174.042797 12 nc7 1.35381902 13 ncc7 115.598544 14 dih7 -116.485399 15 cn8 1.46569936 16 cnc8 126.705001 17 dih8 179.761572 18 cc9 1.53152773 19 ccn9 103.731378 20 dih9 168.344499 21 oc10 1.23434527 22 occ10 118.50787 23 dih10 59.5741782 24 hc11 1.08523475 25 hcn11 109.123909 26 dih11 -79.3189714 27 hn12 0.99420965 28 hnc12 118.033823 29 dih12 12.0941638 30 cc13 1.52686543 31 ccn13 113.797228 32 dih13 42.0821842 33 hc14 1.07636571 34 hcc14 109.858717 35 dih14 -63.9989774 36 hc15 1.08449941 37 hcc15 109.900371 38 dih15 -183.313508 39 hc16 1.08366265 40 hcc16 111.688456 41 dih16 55.0265509 42 nc17 1.34316102 43 ncc17 118.569352 44 dih17 -117.739954 45 cn18 1.45516241 46 cnc18 123.123537 47 dih18 177.654067 48 hc19 1.08230475 49 hcn19 110.519297 50 dih19 120.682093 51 hn20 0.989806852 52 hnc20 119.234913 53 dih20 0.210959619 54 hc21 1.07689528 55 hcn21 108.682318 56 dih21 0.988197941 57 hc22 1.08374296 58 hcn22 110.490852 Energy -492.628441 at iter 1kete( 10) iterNT= 2 Diag of Hessian 0.37858000000000 0.33063060000000 0.25588890000000 0.81295730000000 0.64665930000000 0.38054130000000 0.25788670000000 0.20284940000000 0.37970280000000 0.27347080000000 0.19464650000000 0.52365610000000 0.69123510000000 0.14065850000000 0.38053900000000 0.56315040000000 0.06592010000000 0.31529770000000 0.55432410000000 0.42815330000000 0.79622200000000 0.68013260000000 0.16462360000000 0.36412430000000 0.31227860000000 0.25993300000000 0.53195360000000 0.34266370000000 0.05002290000000 0.31799360000000 0.53028100000000 0.41643520000000 0.39543270000000 0.27429760000000 0.21727490000000 0.37063840000000 0.26808250000000 0.21705340000000 0.37257070000000 0.26067530000000 0.21116650000000 0.55230120000000 0.75247290000000 0.15041040000000 0.38703480000000 0.43839730000000 0.05577090000000 0.37365350000000 0.29782430000000 0.21041600000000 0.54986580000000 0.32001240000000 0.04330260000000 0.39378140000000 0.29308360000000 0.21774950000000 0.37047830000000 0.29931730000000 eigenvalues of H -0.00171510618 0.00238439488 0.0154661411 0.0259519628 0.0299718914 0.0580224059 0.0720126429 0.0763525424 0.083092676 0.128795804 0.142238808 0.148144995 0.148980278 0.181975381 0.191623198 0.207104608 0.213658955 0.220739918 0.239005613 0.262497854 0.265943084 0.272900774 0.275987634 0.28156215 0.291505887 0.30511754 0.324953542 0.346686488 0.350478778 0.354961262 0.356899629 0.365676765 0.368745421 0.37524409 0.380938588 0.381676498 0.38485414 0.393373352 0.395624721 0.400524467 0.406700687 0.409148479 0.413522958 0.430154875 0.466138852 0.489396293 0.494511236 0.512426967 0.530505706 0.545587211 0.565687667 0.59782962 0.676404922 0.794731929 0.830299078 0.918600941 1.16273783 1.27213118 first 10 eigenvector componentes phi psi of H 1 0.0599508821 -0.00458000396 2 -0.683115786 0.0265024116 3 0.335838978 0.0185252381 4 0.0616235734 -0.0111440388 5 -0.0916624749 0.00634247333 6 0.0503453323 0.00790935246 7 0.291100097 0.0105918349 8 -0.00283394866 0.0132810984 9 0.100132818 -0.0208697153 10 0.309526819 -0.00370629156 det of Hessian -5.06808855E-37 grad -0.00000660000000 0.00006790000000 0.00002630000000 -0.00013660000000 0.00054660000000 0.00006810000000 0.00016700000000 -0.00021810000000 0.00023580000000 -0.00032850000000 0.00075740000000 -0.00011190000000 -0.00006840000000 -0.00148180000000 -0.00052360000000 0.00097920000000 0.00146560000000 0.00005490000000 -0.00351440000000 -0.00132850000000 0.00019100000000 -0.00041380000000 0.00225610000000 0.00002610000000 -0.00069240000000 0.00018530000000 0.00010870000000 0.00040550000000 0.00011820000000 -0.00034520000000 0.00073130000000 -0.00348590000000 0.00033500000000 -0.00028670000000 -0.00021040000000 0.00003210000000 -0.00005770000000 0.00078340000000 -0.00037850000000 0.00024810000000 -0.00015840000000 0.00088410000000 -0.00329690000000 0.00587680000000 0.00013220000000 0.00211660000000 -0.00157390000000 -0.00008100000000 -0.00010210000000 0.00077230000000 0.00001820000000 0.00001820000000 0.00092610000000 0.00015820000000 -0.00020930000000 0.00057030000000 0.00090840000000 -0.00007600000000 gradcont 0.00003526309274 -0.00000653122597 -0.00011626942157 -0.00046939279854 0.00043199259945 0.00036048971139 -0.00024854374937 -0.00029973940543 -0.00011239374422 0.00008203543922 0.00002338705675 -0.00020609743413 0.00023034129483 0.00027946712089 0.00007465954700 0.00063680661688 0.00082228725745 -0.00057532299384 0.00007481002208 -0.00070692672779 -0.00090138580139 0.00083988585546 -0.00019986695727 0.00068380248579 -0.00132623798533 -0.00124522660058 0.00049811043831 -0.00007996163089 -0.00182234632355 -0.00073792495114 0.00014868101589 -0.00211394659433 0.00049398442962 0.00035422039926 0.00091704060714 0.00007504647608 -0.00000075370646 0.00108452820949 -0.00028102356842 0.00001992181167 0.00096999867259 0.00120293876747 -0.00098546188097 -0.00094311520027 -0.00005163751894 -0.00030984796199 -0.00006784616808 0.00010463228259 -0.00015332091763 0.00019297798811 -0.00015882761966 0.00023079762685 0.00051657598133 0.00032776883194 -0.00004805154618 0.00051192982265 -0.00029910334445 0.00020286309841 full gradient norm 0.00303442072 projector by dyadic product print rgeq leave out rgrad 0.00000063943246 -0.00000154947070 -0.00000081719616 0.00000254434589 0.00000131122299 0.00000073646747 -0.00000012045776 -0.00000067162177 -0.00000076992846 -0.00000149851694 0.00000462172661 0.00000405362157 0.00001147916153 -0.00000397416059 -0.00000260626751 -0.00002327734207 0.00001108758715 0.00000078830993 -0.00001407305540 -0.00000049360180 -0.00000041550228 -0.00000237937234 0.00000623163473 -0.00000028098269 -0.00000244527607 0.00000075582344 0.00000047661986 0.00000205501827 -0.00000020766648 -0.00000138830936 -0.00000000538051 -0.00001465348748 0.00000124989346 -0.00000104917352 -0.00000070186321 0.00000019741629 -0.00000015264707 0.00000289101922 -0.00000131329871 0.00000134578520 -0.00000072761511 0.00000162545359 0.00000158175149 0.00003089693899 0.00000103130004 0.00000452625592 -0.00000527449926 -0.00000050732725 0.00000060177911 0.00000295692352 -0.00000032803900 -0.00000057344349 0.00000350181945 0.00000015950837 -0.00000095158790 0.00000243400990 0.00000445256070 PES reduced grad norm 4.91661895E-05 tang from rgeq is 0.00005107892870 0.00079980784899 -0.00089859496031 -0.00124804887931 -0.00193156616306 -0.00004449623640 -0.00027741051458 0.00108325516055 -0.00006437971770 0.00161936849656 0.00031105474666 0.00223370121072 -0.00168560011586 0.00083708962492 0.00457698911923 0.01195619497450 -0.00636997760273 -0.00048074014865 -0.00506041936086 -0.09801849588728 -0.00073874463229 -0.00199290220281 0.13765754742789 -0.00192002302632 -0.00093134322551 -0.10574782988166 0.00008699991264 -0.00665083979328 -0.01349428492888 -0.00032412073953 0.00917089557015 -0.09793031943998 -0.00073510349664 0.00617323042106 -0.05546385475935 -0.00042639261070 -0.00636849542003 -0.06210743924262 -0.00045112124116 0.00416766261825 -0.05896003327773 0.00115684090300 -0.00069346940007 0.15216912855426 -0.00026408517700 0.00055657709316 -0.01601993124769 0.00017955232503 0.00033871238575 -0.00104079964466 0.00041903526174 -0.00099980728904 -0.02281933905905 0.00020571356195 -0.00057057241364 -0.00050810578749 -0.00034772361158 0.00111519203410 test: rgeq*tang gives -6.89802456E-20 4.19585711E-19 4.40199052E-19 5.61053448E-19 7.9002763E-18 -6.70347168E-21 2.51701134E-19 7.08331302E-20 3.53477437E-19 -4.84185208E-19 1.19897514E-18 -1.94685229E-18 8.77306434E-18 -5.39094119E-18 -2.77847983E-18 -1.01197144E-17 -1.49946007E-18 -4.73745527E-18 -5.43795152E-18 -1.29519808E-17 1.19728107E-17 5.6276869E-18 -1.0774312E-17 -7.31775586E-18 2.57032148E-18 -6.73820003E-18 -5.01795553E-18 -2.05561661E-18 4.02870046E-20 -5.79836404E-18 -1.91852963E-19 -1.95499439E-17 4.75624882E-18 -2.83194878E-18 1.10341923E-17 -1.48230766E-20 -6.77282251E-19 -7.11190038E-18 2.00640929E-19 -6.14159767E-18 6.57932842E-19 -8.14845695E-19 -3.28987597E-18 1.31273166E-17 1.45012041E-18 2.32764654E-18 1.82959117E-19 -1.00796921E-18 1.52465931E-18 -3.15773883E-18 -2.67133016E-18 -1.63689117E-18 -1.1504825E-18 2.91379334E-19 8.06375366E-19 7.04731412E-19 1.37388744E-18 tang * gmat * told -0.999663121 tcov is -0.00032764021865 -0.00141141870749 -0.00259779662835 -0.00145446929351 -0.00425331409896 0.04039152774620 0.09652277561232 -0.26653302097499 0.16312081289843 -0.27540129943703 0.46922098884731 -0.32357249401543 -1.19501886854815 -0.26373928699389 -0.17500511168487 1.84363745583149 1.14461714857615 -0.24394838756196 -3.36815235741562 -0.90103927312344 0.03586635313245 -0.23510408690963 0.99410516882014 0.12989652467316 -0.07176591306813 0.10511697360674 0.00486945515775 0.10193855962995 0.39955984932624 -0.05853254846254 1.22706953545798 -1.34474878226287 0.04887486219496 -0.02351792315863 -0.31404370769926 0.06448466057967 -0.13220496469049 0.09740477182897 -0.12960215901836 0.08540877941444 -0.07354778598317 -0.03267273877968 -1.01394602652404 3.87116319157606 -0.01060151965341 0.51711240768034 -1.43502561054578 -0.14370202246534 0.03455101323632 0.37739461223584 -0.05272741729053 -0.12869708453017 0.51380307524121 0.09532885989628 -0.20331939436199 0.32506043302124 0.66669040470320 -0.22604244919444 detK is 1.32920907E-34 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 10 |rgnorm| 4.91661895E-05 pred-step length 0.351111 pred-step by tangent would be -0.00001793437374 -0.00028082133367 0.00031550657511 0.00043820369006 0.00067819412708 0.00001562311806 0.00009740188319 -0.00038034280268 0.00002260442706 -0.00056857809220 -0.00010921474315 -0.00078427706580 0.00059183274228 -0.00029391137530 -0.00160703122664 -0.00419795157369 0.00223656920607 0.00016879315433 0.00177676890221 0.03441537210948 0.00025938136659 0.00069972988533 -0.04833307913495 0.00067414120479 0.00032700485125 0.03712922629758 -0.00003054662633 0.00233518301066 0.00473799187566 0.00011380235698 -0.00322000231453 0.03438441238889 0.00025810292381 -0.00216748910637 0.01947396950841 0.00014971113593 0.00223604879542 0.02180660509992 0.00015839363010 -0.00146331218956 0.02070151624418 -0.00040617956629 0.00024348473453 -0.05342825489582 0.00009272321058 -0.00019542033976 0.00562477408031 -0.00006304279639 -0.00011892564447 0.00036543620404 -0.00014712788979 0.00035104333706 0.00801212095636 -0.00007222829445 0.00020033425072 0.00017840153115 0.00012208958498 -0.00039155619028 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0421040324 Ag is ... 0.00000641873220 0.00010082607247 -0.00011312685851 -0.00015705000887 -0.00024322810360 -0.00000561163602 -0.00003486786189 0.00013631453217 -0.00000807524789 0.00020383933818 0.00003903212747 0.00028089223182 -0.00021270720726 0.00010540910147 0.00057590529437 0.00150716365324 -0.00080085400344 -0.00006037320660 -0.00063717819824 -0.01234613231426 -0.00009286630899 -0.00025091485838 0.01731657255684 -0.00024148699287 -0.00011737494680 -0.01331927380753 0.00001103601862 -0.00083717001147 -0.00170119474292 -0.00004084720135 0.00115490294287 -0.01233541642810 -0.00009255885846 0.00077712398877 -0.00697756121863 -0.00005366039882 -0.00080169797774 -0.00781362054646 -0.00005683210809 0.00052462347089 -0.00741758609899 0.00014546167118 -0.00008721538361 0.01914163171902 -0.00003320244590 0.00007007523093 -0.00201545085796 0.00002258868029 0.00004259078239 -0.00013095448428 0.00005272882840 -0.00012578383818 -0.00287009842386 0.00002589279562 -0.00007178423712 -0.00006394860064 -0.00004378226446 0.00014024942464 tang*gmat*Ag -0.125837357 pred-step length set to 0.351111 pred-step by Branin used -0.00001790952560 -0.00028132457760 0.00031564619059 0.00043820042106 0.00067865425908 0.00001565756847 0.00009728819419 -0.00038034436177 0.00002253153025 -0.00056875185465 -0.00010890731440 -0.00078374458645 0.00059349495395 -0.00029411213013 -0.00160688906860 -0.00420528309542 0.00223454022083 0.00016845312358 0.00177785252454 0.03444813799959 0.00025911527159 0.00070010181712 -0.04831664410632 0.00067379621762 0.00032749919262 0.03716339421101 -0.00003079266306 0.00233586902766 0.00474666800716 0.00011397172760 -0.00322240641355 0.03441823856906 0.00025825742413 -0.00216832881152 0.01946876848893 0.00014972306926 0.00223689507516 0.02180153849072 0.00015857276210 -0.00146380269245 0.02069652447079 -0.00040586667913 0.00024334807808 -0.05340891821094 0.00009264135594 -0.00019552368014 0.00562350439141 -0.00006302686187 -0.00011883666170 0.00036538877369 -0.00014712380452 0.00035096165385 0.00800813923428 -0.00007224599365 0.00020029214362 0.00017842917634 0.00012216113108 -0.00039132348587 along NT |Ag| = 0.125837363 at node 10 ketten-point nach predictor phi & psi is { 170.318232, -120.80006 }, smallest SVD of gmat(i,j) is 0.00664134361 Product of SVD of gmat(i,i) is 1.6504985E-14 vector of singular values 2.6644490183 2.1667102858 1.6529054350 0.7970616528 0.3269862767 7.1591228811 5.3245006634 4.5629709623 4.1798684522 3.8032169397 3.7214750137 3.3943539873 3.1856995741 3.0727546234 2.9407832386 2.7913218408 2.7377366786 2.6645716892 2.3649376259 2.0684268474 1.8821420164 1.7133785698 1.5776853956 1.4198465721 1.1524272672 0.9423837428 0.8927877980 0.8788167507 0.7120126176 0.6578122305 0.6171649294 0.5567361045 0.5097143138 0.4704205183 0.4502256912 0.4149220636 0.4119606644 0.3107501955 0.2992191511 0.2642951604 0.2323866135 0.2549352364 0.2508751380 0.2485262262 0.1978163469 0.1956447775 0.1481401404 0.1639552173 0.1699291384 0.1127672413 0.0996653932 0.0833090103 0.0670872489 0.0548873235 0.0346374461 0.0269130431 0.0066413436 0.0117129445 11 1.08232527780304 1.50708535714194 109.17527418051372 1.23076999986552 120.74486345269531 1.08157296379898 108.62119881237385 -52.86203124468147 1.08083143901947 113.19102305243848 -174.04903730838271 1.35340428146461 115.63254913861311 -116.50225021215714 1.46484903411856 126.46405556100538 179.88960186729869 1.53161686926217 103.83324136529284 170.31823234645682 1.23448238445055 118.54798324122837 56.80583838328877 1.08559130660356 109.14267335982383 -77.18966573210851 0.99419335542123 118.16765809902384 12.36612785331690 1.52692574496637 113.61259778285518 44.05420397866985 1.07650237035519 109.73448072703158 -62.88349907865994 1.08457864267675 110.02853556222901 -182.06437168137728 1.08374656744982 111.60458580737195 56.21237440159521 1.34294624901814 118.58329475140880 -120.80005977635895 1.45521143565944 123.11233399681653 177.97627046791911 1.08227139621341 110.51248802643462 120.70302858261223 0.98972899703189 119.25502168361476 0.66979220211624 1.07685705229754 108.69379418743564 0.99842117981266 1.08380760673280 110.46843094692964 smallest SVD of gmat(i,j) is 0.00664134361 Product of SVD of gmat(i,i) is 1.6504985E-14 vector of singular values 2.6644490183 2.1667102858 1.6529054350 0.7970616528 0.3269862767 7.1591228811 5.3245006634 4.5629709623 4.1798684522 3.8032169397 3.7214750137 3.3943539873 3.1856995741 3.0727546234 2.9407832386 2.7913218408 2.7377366786 2.6645716892 2.3649376259 2.0684268474 1.8821420164 1.7133785698 1.5776853956 1.4198465721 1.1524272672 0.9423837428 0.8927877980 0.8788167507 0.7120126176 0.6578122305 0.6171649294 0.5567361045 0.5097143138 0.4704205183 0.4502256912 0.4149220636 0.4119606644 0.3107501955 0.2992191511 0.2642951604 0.2323866135 0.2549352364 0.2508751380 0.2485262262 0.1978163469 0.1956447775 0.1481401404 0.1639552173 0.1699291384 0.1127672413 0.0996653932 0.0833090103 0.0670872489 0.0548873235 0.0346374461 0.0269130431 0.0066413436 0.0117129445 kette( 11) angstroem,degree in Vri2 1 ch2 1.08232528 2 cc3 1.50708536 3 cch3 109.175274 4 oc4 1.23077 5 occ4 120.744863 6 hc5 1.08157296 7 hcc5 108.621199 8 dih5 -52.8620312 9 hc6 1.08083144 10 hcc6 113.191023 11 dih6 -174.049037 12 nc7 1.35340428 13 ncc7 115.632549 14 dih7 -116.50225 15 cn8 1.46484903 16 cnc8 126.464056 17 dih8 179.889602 18 cc9 1.53161687 19 ccn9 103.833241 20 dih9 170.318232 21 oc10 1.23448238 22 occ10 118.547983 23 dih10 56.8058384 24 hc11 1.08559131 25 hcn11 109.142673 26 dih11 -77.1896657 27 hn12 0.994193355 28 hnc12 118.167658 29 dih12 12.3661279 30 cc13 1.52692574 31 ccn13 113.612598 32 dih13 44.054204 33 hc14 1.07650237 34 hcc14 109.734481 35 dih14 -62.8834991 36 hc15 1.08457864 37 hcc15 110.028536 38 dih15 -182.064372 39 hc16 1.08374657 40 hcc16 111.604586 41 dih16 56.2123744 42 nc17 1.34294625 43 ncc17 118.583295 44 dih17 -120.80006 45 cn18 1.45521144 46 cnc18 123.112334 47 dih18 177.97627 48 hc19 1.0822714 49 hcn19 110.512488 50 dih19 120.703029 51 hn20 0.989728997 52 hnc20 119.255022 53 dih20 0.669792202 54 hc21 1.07685705 55 hcn21 108.693794 56 dih21 0.99842118 57 hc22 1.08380761 58 hcn22 110.468431 Energy -492.629034 at iter 1kete( 11) iterNT= 1 Diag of Hessian 0.37859530000000 0.33084160000000 0.25584510000000 0.81207250000000 0.64554370000000 0.38051350000000 0.25785400000000 0.20282170000000 0.37969320000000 0.27347710000000 0.19481250000000 0.52477700000000 0.68961590000000 0.14202240000000 0.38189400000000 0.55850160000000 0.06788560000000 0.31590160000000 0.57017720000000 0.42343990000000 0.79512610000000 0.68517650000000 0.16564880000000 0.36338580000000 0.31170110000000 0.25867660000000 0.53208570000000 0.34259210000000 0.04995810000000 0.31796910000000 0.53071890000000 0.41701850000000 0.39512910000000 0.27404300000000 0.21910150000000 0.37038250000000 0.26723120000000 0.21713630000000 0.37243030000000 0.26086620000000 0.21130990000000 0.55303710000000 0.75545080000000 0.15069860000000 0.38697910000000 0.43900100000000 0.05601200000000 0.37373640000000 0.29779720000000 0.21041060000000 0.55015960000000 0.32007490000000 0.04341980000000 0.39388920000000 0.29302390000000 0.21767790000000 0.37035160000000 0.29949530000000 eigenvalues of H -0.00123768659 0.00302709578 0.015862847 0.0260917379 0.030145451 0.0583911465 0.0726830664 0.0763623935 0.0830827652 0.129425785 0.142410128 0.148497107 0.149184179 0.182025532 0.192026704 0.207318088 0.213651554 0.22063421 0.23844765 0.26271092 0.266031645 0.273368097 0.275992345 0.281446113 0.290454253 0.306069083 0.326191707 0.347587051 0.350852763 0.354978427 0.356941727 0.366644764 0.369037868 0.37516204 0.380994691 0.381659025 0.385124084 0.393425208 0.395660635 0.400355559 0.406717972 0.409337721 0.413564685 0.43075454 0.466550716 0.489617724 0.494656473 0.513332428 0.530928179 0.545750275 0.563278861 0.598440382 0.676514482 0.796774383 0.828763232 0.925950566 1.16005413 1.27548319 first 10 eigenvector componentes phi psi of H 1 -0.0612812872 -0.0041235901 2 0.694264565 0.0242284543 3 -0.342950353 0.0176847325 4 -0.0632163473 -0.0116040623 5 0.0950059201 0.00523238596 6 -0.051494672 0.00889002402 7 -0.301879413 0.00945261896 8 0.00107402331 0.0138976396 9 -0.102081044 -0.0202468701 10 -0.311340557 -0.00600634158 det of Hessian -5.07171042E-37 grad -0.00001360000000 0.00006550000000 0.00003340000000 -0.00015600000000 0.00052460000000 0.00006810000000 0.00017050000000 -0.00022840000000 0.00025050000000 -0.00035060000000 0.00076950000000 -0.00013960000000 -0.00019640000000 -0.00149160000000 -0.00050850000000 0.00117200000000 0.00157480000000 0.00007630000000 -0.00363680000000 -0.00130840000000 0.00017330000000 -0.00042530000000 0.00230490000000 0.00003070000000 -0.00069770000000 0.00019490000000 0.00011020000000 0.00041150000000 0.00013650000000 -0.00039050000000 0.00075800000000 -0.00364720000000 0.00032580000000 -0.00030020000000 -0.00020820000000 0.00004210000000 -0.00010000000000 0.00078700000000 -0.00037870000000 0.00022670000000 -0.00017380000000 0.00080630000000 -0.00317690000000 0.00617910000000 0.00012010000000 0.00211060000000 -0.00165560000000 -0.00009880000000 -0.00010700000000 0.00078820000000 -0.00000930000000 0.00000200000000 0.00094770000000 0.00015450000000 -0.00019780000000 0.00060130000000 0.00096270000000 -0.00012960000000 gradcont 0.00001647727527 0.00000593885330 -0.00010582565395 -0.00049937793016 0.00041961791623 0.00034256296073 -0.00024061804404 -0.00027255607987 -0.00011995149753 0.00008784217117 0.00000924643286 -0.00022110305076 0.00022707706655 0.00027440243772 0.00013741191547 0.00064437189292 0.00083878471254 -0.00053797612113 0.00005012584332 -0.00070400292356 -0.00090251350245 0.00082425543634 -0.00025591159467 0.00069346035559 -0.00136785731272 -0.00127135557874 0.00049958020522 -0.00006523939109 -0.00181470752606 -0.00079906851877 0.00017335761012 -0.00213704442681 0.00045032633764 0.00038157273691 0.00095308384188 0.00007055865756 -0.00000031541849 0.00105460434295 -0.00022355509179 -0.00001206051427 0.00098348814282 0.00112526878654 -0.00099048864122 -0.00089932641794 -0.00004968154104 -0.00031128587649 -0.00006802449660 0.00009554551587 -0.00013632802494 0.00016402618480 -0.00015568012973 0.00023661494586 0.00041315834803 0.00027477928248 -0.00003074279401 0.00043292050743 -0.00026578571256 0.00016929707427 full gradient norm 0.00304941892 projector by dyadic product print rgeq leave out rgrad -0.00000639574505 -0.00000361200514 0.00000641457043 -0.00001753177770 -0.00001803913573 0.00000106379714 0.00000419160602 -0.00001202813940 0.00001507960088 -0.00002518746699 0.00002037959098 -0.00002420981475 -0.00011690898349 -0.00002095514161 0.00000996214453 0.00017439384814 0.00012735528468 0.00002245124688 -0.00015348167758 0.00001315341268 -0.00001718538518 -0.00001587852788 0.00006596408806 0.00000444720653 -0.00001109787125 0.00001125255173 0.00000250249376 0.00001001541893 0.00001866769442 -0.00004835894278 0.00003024814381 -0.00019282080340 -0.00000632836390 -0.00001593719443 0.00000047918158 0.00001035243580 -0.00004273227843 0.00001028363133 -0.00000334610639 -0.00001885519846 -0.00001689376926 -0.00007188646808 0.00010555392587 0.00036160307305 -0.00001043133125 0.00000878914418 -0.00009459668967 -0.00001869845341 -0.00000479726449 0.00002259527880 -0.00002773800844 -0.00001668222047 0.00002958486464 -0.00000277254879 0.00000953601541 0.00003619335730 0.00006314497910 PES reduced grad norm 0.000548882174 tang from rgeq is 0.00003705036649 0.00080405105280 -0.00073869462546 -0.00130124489126 -0.00188836418036 -0.00003339606449 -0.00035627395615 0.00103218822844 -0.00004818979314 0.00151978685341 0.00049961316460 0.00234753455871 -0.00173590773827 0.00065249528796 0.00493927378768 0.01111560166802 -0.00517945136798 -0.00029153349096 -0.00605167018905 -0.08909936394435 -0.00063099828231 -0.00305869285461 0.13995926158524 -0.00191253946545 -0.00046759587187 -0.09697585877117 0.00002931969574 -0.00698158375060 -0.00873543675339 -0.00074062770039 0.00844115980923 -0.08918882515568 -0.00078956109551 0.00593930293450 -0.05740132019703 -0.00039847519498 -0.00615001103459 -0.06477852969112 -0.00016804447629 0.00348598135817 -0.06160312944224 0.00101103095023 0.00035113469312 0.15544286266573 -0.00021932356708 0.00053820241907 -0.01733678029387 0.00017657671527 0.00026673430848 -0.00078766462653 0.00038234045133 -0.00087490124626 -0.02395805195938 0.00021065238768 -0.00053178248833 -0.00031079190018 -0.00030809715588 0.00101690348221 test: rgeq*tang gives 2.49312237E-20 1.91627969E-19 4.58314308E-19 8.10187014E-19 -1.02512162E-18 -7.80329103E-20 -6.38848131E-20 3.16313866E-19 -2.48948277E-19 -1.98576287E-19 -2.40451478E-18 -9.464005E-19 -2.23117743E-18 -3.60031354E-18 -1.07700239E-18 -9.62917642E-19 1.23306821E-18 -6.50526597E-18 6.18249348E-18 -2.64494508E-17 -8.86165869E-18 -3.47537618E-18 -5.14561928E-18 -1.34732502E-18 -1.04447633E-17 5.21274664E-18 -1.16334681E-20 5.97211167E-19 1.56964139E-18 9.83219963E-18 7.24784917E-18 1.33674505E-17 -5.04296947E-18 -2.62156697E-19 -1.58500511E-17 1.96088127E-18 3.55250912E-19 -2.2315083E-18 1.21072772E-18 2.930734E-19 -2.11091198E-18 4.85688692E-18 -1.59987583E-17 -3.20686674E-17 -4.20128342E-19 1.84653183E-18 1.27054942E-18 -3.38813179E-21 -6.25449128E-18 -1.53143557E-18 3.44530651E-19 -1.16043514E-18 -5.03349329E-18 -1.1773758E-19 6.4374504E-19 -1.17906986E-18 7.89434707E-19 tang * gmat * told -0.997967916 tcov is -0.00027743828746 -0.00129601222340 -0.00229022527447 -0.00144617200717 -0.00408093944209 0.04165889090079 0.08923350246834 -0.27953399467758 0.16304755874822 -0.27371522588860 0.46436119508099 -0.33196904706497 -1.23657086703505 -0.24198919524229 -0.17071705790746 1.89117451944727 1.17127220555096 -0.23229591144762 -3.27680775922185 -0.88680039976868 0.03564280372470 -0.25069752387790 1.01764090693959 0.13229518513184 -0.08264023844099 0.11354988972765 0.00357972490837 0.09863005208235 0.38740560666588 -0.06947887149659 1.20914557204381 -1.30487152254371 0.04492054170578 -0.02067410674140 -0.31193671166186 0.06508783636513 -0.13782210332980 0.08713970791235 -0.12849860064931 0.07047015858950 -0.06844225547282 -0.03606541126512 -0.90762614104873 3.87536451059111 -0.00499430990450 0.48844671751400 -1.44068209077102 -0.14219896883761 0.04015827260867 0.36777751682826 -0.05581582047938 -0.12286589511244 0.51288073668759 0.10215173302458 -0.20933488055246 0.34139933722338 0.68566299599808 -0.23800484689005 detK is 1.88281476E-34 dstep by linsolve dstep norm Chartesian whould be 0.00778856911 dstep norm by gmat whould be 0.0132653758 dstep is 0.00001406062368 0.00002049948933 -0.00005355348664 0.00003741428626 -0.00020124506086 0.00001084989213 -0.00005343652117 0.00012712278715 -0.00001059314346 0.00010107803335 0.00014437899408 0.00001039130637 0.00009011592648 -0.00007298298339 0.00000732836325 0.00042955822065 0.00004382603726 0.00006524835132 -0.00022842864300 -0.00390260693628 -0.00001435343028 0.00025858773175 -0.00133886110243 0.00002351532357 -0.00013886325396 -0.00409252404911 0.00002611575260 0.00014420843632 -0.00140181670437 0.00006757983410 0.00045070824594 -0.00399913988171 0.00001820764433 0.00002929704409 0.00065656879169 -0.00002825186726 -0.00004669643488 0.00080431185228 -0.00006206257560 0.00025216045315 0.00064656676319 0.00018155964807 -0.00044099466250 -0.00208758720135 0.00001188667721 0.00019483223474 0.00077966285476 0.00004278449257 -0.00004380771931 0.00001433292405 0.00003355067480 -0.00005141472015 0.00118427819242 0.00004622242719 -0.00006507807839 0.00004648205351 -0.00004473466424 0.00020933515199 dstep phi & psi is -0.00390260693628 -0.00208758720135 point nach dstep addition in Bohr/radian 2.04531295932740 2.84799983105571 1.90541442797042 2.32585625720588 2.10719416073499 2.04388808078900 1.89574410553257 -0.92248936457773 2.04246535863151 1.97565709869582 -3.03758435843229 2.55757450179201 2.01825880523594 -2.03342081941674 2.76817155560133 2.20764369608734 3.13970964440236 2.89440243162093 1.81200349216112 2.96871130065914 2.33281988149676 2.06931120086260 0.99011004536160 2.05149431562271 1.90476012654762 -1.35130632915223 1.87877977386648 2.06255889565901 0.21442782838669 2.88553982060199 1.98336459594039 0.76489176293515 2.03431340308564 1.91525727386099 -1.09686752680392 2.04952889044315 1.92031350539788 -3.17681839994744 2.04792268502115 1.94811962802743 0.98173757283491 2.53798284773267 2.06922792058008 -2.11044635057265 2.74996368746748 2.14891039364940 3.10705154887757 2.04523986172155 1.92876295797154 2.10667958250045 1.87035079185896 2.08134134707293 0.01287435733298 2.03501166977979 1.89699949228208 0.01747221882790 2.04805536049098 1.92824715975262 ketten-point nach dstep addition phi & psi { 170.094629, -120.91967 }, Nr j in vri2 is = 11 hypo |dstep| 0.0132653758 rg 0.000548882174 smallest SVD of gmat(i,j) is 0.00664346743 Product of SVD of gmat(i,i) is 1.64799437E-14 vector of singular values 2.6642836218 2.1667199950 1.6530586251 0.7969858074 0.3269645665 7.1654178887 5.3232225738 4.5613282458 4.1799610361 3.8032681112 3.7216109668 3.3944927927 3.1856241050 3.0727288654 2.9405134233 2.7911718424 2.7376564388 2.6645924161 2.3648195017 2.0683711962 1.8823562850 1.7135092407 1.5772506004 1.4200691313 1.1523403690 0.9424788606 0.8928515482 0.8787554844 0.7119617596 0.6578080875 0.6172280809 0.5567980348 0.5096768417 0.4703350732 0.4502021267 0.4148995777 0.4119881942 0.3108004639 0.2992470434 0.2643191800 0.2323831962 0.2549528314 0.2508496157 0.2485205271 0.1978193173 0.1956378845 0.1479507462 0.1638625238 0.1699064383 0.1128439852 0.0996888502 0.0833071382 0.0670976831 0.0548657368 0.0346100342 0.0268904581 0.0066434674 0.0117238691 11 1.08233271836268 1.50709620500163 109.17220579172721 1.23078979864789 120.73333295997094 1.08157870531310 108.61813712521534 -52.85474764544144 1.08082583337086 113.19681439719567 -174.04076500130756 1.35340978030566 115.63771240090743 -116.50643182911413 1.46485291212035 126.48866743429417 179.89211291428603 1.53165139719352 103.82015336802775 170.09462943817741 1.23447478894438 118.56279922700605 56.72912729217106 1.08560375037358 109.13471708138078 -77.42415008949449 0.99420717527866 118.17592063385895 12.28580967188319 1.52696150666495 113.63842146333933 43.82507013999020 1.07651200542306 109.73615932402302 -62.84588045764457 1.08456369243642 110.02586005357159 -182.01828800647218 1.08371372535793 111.61903353720938 56.24941994858621 1.34304232622067 118.55802761826384 -120.91966971328819 1.45521772581645 123.12349706166650 178.02094185928578 1.08229403678582 110.50997802898843 120.70384979867454 0.98974675127967 119.25207583712240 0.73764634483695 1.07688151214612 108.69006548817603 1.00108440532257 1.08378393417427 110.48042496773510 smallest SVD of gmat(i,j) is 0.00664346743 Product of SVD of gmat(i,i) is 1.64799437E-14 vector of singular values 2.6642836218 2.1667199950 1.6530586251 0.7969858074 0.3269645665 7.1654178887 5.3232225738 4.5613282458 4.1799610361 3.8032681112 3.7216109668 3.3944927927 3.1856241050 3.0727288654 2.9405134233 2.7911718424 2.7376564388 2.6645924161 2.3648195017 2.0683711962 1.8823562850 1.7135092407 1.5772506004 1.4200691313 1.1523403690 0.9424788606 0.8928515482 0.8787554844 0.7119617596 0.6578080875 0.6172280809 0.5567980348 0.5096768417 0.4703350732 0.4502021267 0.4148995777 0.4119881942 0.3108004639 0.2992470434 0.2643191800 0.2323831962 0.2549528314 0.2508496157 0.2485205271 0.1978193173 0.1956378845 0.1479507462 0.1638625238 0.1699064383 0.1128439852 0.0996888502 0.0833071382 0.0670976831 0.0548657368 0.0346100342 0.0268904581 0.0066434674 0.0117238691 kette( 11) angstroem,degree in Vri2 1 ch2 1.08233272 2 cc3 1.50709621 3 cch3 109.172206 4 oc4 1.2307898 5 occ4 120.733333 6 hc5 1.08157871 7 hcc5 108.618137 8 dih5 -52.8547476 9 hc6 1.08082583 10 hcc6 113.196814 11 dih6 -174.040765 12 nc7 1.35340978 13 ncc7 115.637712 14 dih7 -116.506432 15 cn8 1.46485291 16 cnc8 126.488667 17 dih8 179.892113 18 cc9 1.5316514 19 ccn9 103.820153 20 dih9 170.094629 21 oc10 1.23447479 22 occ10 118.562799 23 dih10 56.7291273 24 hc11 1.08560375 25 hcn11 109.134717 26 dih11 -77.4241501 27 hn12 0.994207175 28 hnc12 118.175921 29 dih12 12.2858097 30 cc13 1.52696151 31 ccn13 113.638421 32 dih13 43.8250701 33 hc14 1.07651201 34 hcc14 109.736159 35 dih14 -62.8458805 36 hc15 1.08456369 37 hcc15 110.02586 38 dih15 -182.018288 39 hc16 1.08371373 40 hcc16 111.619034 41 dih16 56.2494199 42 nc17 1.34304233 43 ncc17 118.558028 44 dih17 -120.91967 45 cn18 1.45521773 46 cnc18 123.123497 47 dih18 178.020942 48 hc19 1.08229404 49 hcn19 110.509978 50 dih19 120.70385 51 hn20 0.989746751 52 hnc20 119.252076 53 dih20 0.737646345 54 hc21 1.07688151 55 hcn21 108.690065 56 dih21 1.00108441 57 hc22 1.08378393 58 hcn22 110.480425 Energy -492.629027 at iter 1kete( 11) iterNT= 2 Diag of Hessian 0.37857910000000 0.33082300000000 0.25585830000000 0.81194510000000 0.64603770000000 0.38049970000000 0.25787520000000 0.20284790000000 0.37970680000000 0.27344630000000 0.19478490000000 0.52476560000000 0.68994630000000 0.14198030000000 0.38198150000000 0.56009800000000 0.06784280000000 0.31590920000000 0.57094620000000 0.42385780000000 0.79508360000000 0.68489980000000 0.16570910000000 0.36333950000000 0.31173260000000 0.25869760000000 0.53203180000000 0.34259120000000 0.05007820000000 0.31788500000000 0.53177040000000 0.41687920000000 0.39511640000000 0.27416530000000 0.21908050000000 0.37040830000000 0.26724410000000 0.21717610000000 0.37250690000000 0.26081910000000 0.21121770000000 0.55267900000000 0.75607170000000 0.15088710000000 0.38695240000000 0.43875910000000 0.05598950000000 0.37368410000000 0.29783680000000 0.21044960000000 0.55010230000000 0.32017510000000 0.04346210000000 0.39382950000000 0.29305940000000 0.21769590000000 0.37040470000000 0.29942890000000 eigenvalues of H -0.00119434092 0.00305626874 0.0159042178 0.0261027376 0.030157862 0.0584003575 0.0728864509 0.0763733829 0.0831037104 0.129412473 0.142383592 0.148487261 0.14916212 0.182015122 0.191962006 0.207296055 0.213643086 0.220619182 0.238476062 0.262711526 0.266034463 0.273410711 0.27603609 0.281444277 0.290437733 0.306190254 0.326288918 0.347617597 0.350877487 0.354982839 0.3569339 0.366673204 0.369053799 0.375194988 0.3809614 0.381649531 0.385150599 0.393397632 0.395652538 0.400372387 0.406715858 0.409337393 0.413566673 0.430801388 0.46643178 0.48961886 0.494629277 0.513470918 0.53086622 0.545691641 0.56334391 0.598357304 0.677323617 0.796840633 0.828807054 0.92628674 1.16122014 1.27700242 first 10 eigenvector componentes phi psi of H 1 -0.0613021886 -0.00410175568 2 0.694383921 0.0243404476 3 -0.34303259 0.0177491362 4 -0.0632211054 -0.0116412363 5 0.0947142769 0.00529657882 6 -0.0515227619 0.00887743558 7 -0.301468829 0.00947110899 8 0.00125337162 0.0139197746 9 -0.102078017 -0.0202684999 10 -0.311910132 -0.00598772301 det of Hessian -4.99455203E-37 grad -0.00000690000000 0.00007090000000 0.00002760000000 -0.00014280000000 0.00057010000000 0.00007100000000 0.00017420000000 -0.00022750000000 0.00024610000000 -0.00034250000000 0.00078930000000 -0.00011730000000 -0.00007290000000 -0.00154490000000 -0.00054580000000 0.00102490000000 0.00152740000000 0.00005710000000 -0.00366390000000 -0.00138540000000 0.00019930000000 -0.00043140000000 0.00235210000000 0.00002730000000 -0.00072190000000 0.00019320000000 0.00011330000000 0.00042260000000 0.00012320000000 -0.00035990000000 0.00076300000000 -0.00363410000000 0.00034930000000 -0.00029890000000 -0.00021930000000 0.00003330000000 -0.00006010000000 0.00081670000000 -0.00039460000000 0.00025850000000 -0.00016520000000 0.00092200000000 -0.00343830000000 0.00612600000000 0.00013780000000 0.00220690000000 -0.00164080000000 -0.00008440000000 -0.00010650000000 0.00080510000000 0.00001900000000 0.00001910000000 0.00096530000000 0.00016500000000 -0.00021830000000 0.00059450000000 0.00094690000000 -0.00007940000000 gradcont 0.00003664650083 -0.00000639198059 -0.00012122770210 -0.00049024331133 0.00045060663218 0.00037513282341 -0.00025504285568 -0.00030376438026 -0.00011717306326 0.00008489954367 0.00002952347171 -0.00015571158047 0.00022877469552 0.00027740436555 0.00014438371275 0.00060048607236 0.00084051870493 -0.00052601756362 -0.00007177772623 -0.00068782937627 -0.00103422519873 0.00095204005167 -0.00019625836085 0.00067768327907 -0.00139876920339 -0.00134217873594 0.00045713048699 -0.00008963753031 -0.00187017593620 -0.00085784423177 0.00020631937951 -0.00212740985644 0.00053507029176 0.00034614609717 0.00090149389412 0.00004887085931 0.00000974693695 0.00107605280238 -0.00028379723926 0.00003282075634 0.00092368755034 0.00134175869548 -0.00111477033284 -0.00103396261660 -0.00003565120640 -0.00035785805602 -0.00005544658653 0.00010873167064 -0.00016462104012 0.00022662343030 -0.00018401097591 0.00027554797719 0.00058795709883 0.00034202041308 -0.00004617772543 0.00055954205341 -0.00031888049536 0.00021793506802 full gradient norm 0.00319312743 projector by dyadic product print rgeq leave out rgrad 0.00000065142509 -0.00000154248474 -0.00000068584652 0.00000234095000 0.00000131130352 0.00000073334960 -0.00000012272831 -0.00000070126684 -0.00000066521305 -0.00000140596847 0.00000407978108 0.00000365079167 0.00001042165648 -0.00000338535995 -0.00000235337416 -0.00002078038934 0.00001020350854 0.00000065629722 -0.00001272197470 -0.00000016146220 -0.00000036479894 -0.00000224867253 0.00000527067088 -0.00000021790498 -0.00000221079201 0.00000070265538 0.00000041259444 0.00000176803915 -0.00000031059678 -0.00000127130344 0.00000017807583 -0.00001325566531 0.00000116650441 -0.00000093868465 -0.00000056465295 0.00000002253351 -0.00000007257006 0.00000255398328 -0.00000115795388 0.00000111159572 -0.00000073252138 0.00000149408077 0.00000233405462 0.00002816024610 0.00000097841662 0.00000380372806 -0.00000457257071 -0.00000043839224 0.00000062784405 0.00000260109655 -0.00000032652862 -0.00000048250913 0.00000294126714 0.00000014855062 -0.00000097254577 0.00000216109647 0.00000399578601 PES reduced grad norm 4.44305825E-05 tang from rgeq is 0.00004106261050 0.00083395185610 -0.00077061017517 -0.00128639247510 -0.00199428652640 -0.00003299538463 -0.00036568024297 0.00106459877552 -0.00005437278736 0.00155278382200 0.00050723575601 0.00231262463569 -0.00184090178394 0.00065739974166 0.00493843762649 0.01174415826016 -0.00502980633863 -0.00025836985221 -0.00620794524100 -0.09302477080266 -0.00058380270997 -0.00320542749784 0.13804603603339 -0.00187924792112 -0.00056168547952 -0.10108704367918 0.00005376891163 -0.00694170030486 -0.00971189264940 -0.00077118072686 0.00877984525147 -0.09325071285051 -0.00081035628095 0.00607382742436 -0.05709966667165 -0.00039807957194 -0.00627889676327 -0.06449168087776 -0.00019580764912 0.00357461305701 -0.06131949764738 0.00095523225459 0.00051930571226 0.15322654420813 -0.00020060323921 0.00052250243658 -0.01704983284584 0.00017458907862 0.00025989903165 -0.00080647598343 0.00038567572073 -0.00084841578145 -0.02355394941726 0.00020643058613 -0.00054423413219 -0.00033562307543 -0.00030968378928 0.00100754660205 test: rgeq*tang gives 1.89007461E-19 -7.38321562E-19 -2.154559E-18 1.19114008E-19 -4.67731593E-18 6.33951221E-21 6.6412677E-19 -8.52856299E-20 -2.21234418E-19 -2.3757686E-18 -3.55753838E-19 1.71222416E-18 -1.0412351E-18 5.47416218E-18 2.19318006E-18 4.23415888E-18 2.42209071E-18 -3.55647959E-18 -8.97770221E-18 2.21096775E-17 -4.91279109E-20 2.59107379E-18 1.73741281E-17 -3.50639876E-18 1.13345714E-17 -2.20658436E-17 3.62516205E-18 6.97213995E-19 -2.57097661E-18 6.83613822E-18 -2.19836814E-18 1.72625315E-18 2.18322742E-18 4.30165682E-18 -5.51100811E-19 -5.68908356E-18 -2.57169791E-18 -4.22161221E-18 1.88253073E-18 -8.30542275E-19 2.63681356E-18 -4.09963946E-19 1.06539804E-17 -1.47807249E-17 1.20617492E-18 -4.64512868E-18 -2.69187071E-18 -3.18484388E-18 -1.13841228E-18 8.74138002E-19 7.96528608E-19 7.77576246E-19 -6.71485369E-19 -4.12505045E-19 6.64073831E-19 -1.02999206E-18 -1.29934854E-18 tang * gmat * told -0.998693711 tcov is -0.00028800145476 -0.00135152713269 -0.00239772580216 -0.00147553050182 -0.00427822226721 0.04060485634470 0.09424484350003 -0.27648976387991 0.16429003013939 -0.27775946208449 0.46698454339543 -0.33098686141869 -1.23705556010730 -0.25099234561409 -0.17105884786137 1.89339307860522 1.15366062613524 -0.23175738965870 -3.28843637896507 -0.91812172460042 0.03541067981498 -0.25111878666729 1.00867537431904 0.13269653564880 -0.07935585231501 0.11248005671103 0.00369073618612 0.09830367199792 0.40028351228554 -0.06952125202068 1.20626208769880 -1.31072751883951 0.04516503507140 -0.02065907110186 -0.31349255213160 0.06495461891525 -0.13778921726141 0.08583287432122 -0.12867866517552 0.07058382658143 -0.07082449812601 -0.03442611179210 -0.90781419494125 3.85941818902079 -0.00430523381926 0.49070132173270 -1.45276493305340 -0.14154605771529 0.04015890471407 0.36350240081283 -0.05539339656543 -0.12293838781556 0.50702754892242 0.10155379258169 -0.20903979343857 0.33702316163372 0.68871181093705 -0.23916727634424 detK is 1.89840001E-34 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 11 |rgnorm| 4.44305825E-05 pred-step length 0.351111 pred-step by tangent would be -0.00001441753423 -0.00029280967015 0.00027056970922 0.00045166654832 0.00070021593657 0.00001158504249 0.00012839435579 -0.00037379234067 0.00001909088374 -0.00054519948052 -0.00017809605353 -0.00081198794846 0.00064636086626 -0.00023082028070 -0.00173393977347 -0.00412350315088 0.00176602033336 0.00009071649718 0.00217967786151 0.03266202030129 0.00020497955330 0.00112546085420 -0.04846948175772 0.00065982461683 0.00019721395040 0.03549277299324 -0.00001887885633 0.00243730733574 0.00340995234002 0.00027077003619 -0.00308270024609 0.03274135103966 0.00028452500416 -0.00213258762079 0.02004832106475 0.00013977011658 0.00220458972145 0.02264373856467 0.00006875021949 -0.00125508596506 0.02152995013847 -0.00033539255214 -0.00018233394794 -0.05379952516346 0.00007043400392 -0.00018345635301 0.00598638386034 -0.00006130014598 -0.00009125340890 0.00028316258902 -0.00013541498798 0.00029788811344 0.00827005073385 -0.00007248004953 0.00019108659039 0.00011784095364 0.00010873338494 -0.00035376069499 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0414931149 Ag is ... 0.00000758552249 0.00015442755087 -0.00014259397763 -0.00023798352544 -0.00036902811717 -0.00000611671906 -0.00006760666625 0.00019694215578 -0.00001003384795 0.00028729957885 0.00009374402692 0.00042766976290 -0.00034104188048 0.00012167349856 0.00091353922166 0.00217461188796 -0.00093002545214 -0.00004770090819 -0.00114869712686 -0.01721721878385 -0.00010794424137 -0.00059299314518 0.02553355871725 -0.00034755409883 -0.00010399105477 -0.01870902907570 0.00001001444156 -0.00128442913453 -0.00179891806028 -0.00014269443856 0.00162480472645 -0.01725924745726 -0.00014995145736 0.00112381554227 -0.01056167348820 -0.00007364577597 -0.00116175286675 -0.01192921021140 -0.00003626334663 0.00066139069164 -0.01134238395450 0.00017664406533 0.00009599211211 0.02834097790797 -0.00003709281506 0.00009671423438 -0.00315375548532 0.00003229402518 0.00004804722813 -0.00014916563170 0.00007134579305 -0.00015694399199 -0.00435614472580 0.00003819615043 -0.00010065340600 -0.00006208285833 -0.00005730984903 0.00018632061490 tang*gmat*Ag -0.18499347 pred-step length set to 0.351111 pred-step by Branin used -0.00001439705060 -0.00029309797267 0.00027063827358 0.00045168422633 0.00070040217821 0.00001160931418 0.00012831503645 -0.00037378917343 0.00001904388481 -0.00054528433325 -0.00017792281291 -0.00081170192610 0.00064728530114 -0.00023093195195 -0.00173386479502 -0.00412733564795 0.00176515507129 0.00009053461904 0.00218018609510 0.03267766594978 0.00020487431245 0.00112547979740 -0.04846178193740 0.00065964525883 0.00019737130557 0.03550906857001 -0.00001900705219 0.00243780059494 0.00341428218941 0.00027082894484 -0.00308382130418 0.03275743486991 0.00028460250717 -0.00213296173677 0.02004567883181 0.00013977705086 0.00220496542285 0.02264121465998 0.00006882653594 -0.00125529589621 0.02152743939614 -0.00033526412316 -0.00018218959826 -0.05379016323099 0.00007040083738 -0.00018356016051 0.00598571520350 -0.00006129290568 -0.00009119192190 0.00028311103815 -0.00013541176548 0.00029787408799 0.00826780701144 -0.00007249492847 0.00019103656747 0.00011783104642 0.00010877204534 -0.00035362986842 along NT |Ag| = 0.184993473 at node 11 ketten-point nach predictor phi & psi is { 171.966922, -124.001619 }, smallest SVD of gmat(i,j) is 0.00659951895 Product of SVD of gmat(i,i) is 1.62033463E-14 vector of singular values 2.6648801233 2.1667060147 1.6524460917 0.7971935994 0.3270192615 7.1264301226 5.3222596830 4.5791280227 4.1762223143 3.7209758562 3.8013722466 3.3929638463 3.1893983849 3.0741523559 2.9446062227 2.7900093604 2.7361996068 2.6597902891 2.3658545430 2.0679802748 1.8831164815 1.7116092489 1.5832908584 1.4143740996 1.1529772900 0.9467325812 0.8941338333 0.8773560570 0.7134858802 0.6579484627 0.6152021178 0.5567626103 0.5104759222 0.4705162146 0.4503093573 0.4151614050 0.4115121483 0.3107577530 0.2995793144 0.2641078391 0.2319469720 0.2547192243 0.2486311580 0.2513607137 0.1976800943 0.1954693053 0.1646839004 0.1702264009 0.1468546820 0.1115511477 0.0998280410 0.0824363071 0.0662496420 0.0550871465 0.0347061747 0.0270200798 0.0065995190 0.0118654897 12 1.08232509977363 1.50694110427533 109.18771222269791 1.23102881958319 120.77346304905525 1.08158484869596 108.62548903530875 -52.87616418767255 1.08083591095802 113.16557190602360 -174.05095922764562 1.35298024625897 115.67479911709063 -116.51966325541828 1.46393539062893 126.25218851920077 179.99324885084056 1.53169930603792 103.94506883079798 171.96692179594177 1.23458320373269 118.62728446982405 53.95247169796552 1.08595281951867 109.14602562427449 -75.38963031023198 0.99419711718248 118.31559632032554 12.48143363291862 1.52710482313236 113.46173151646832 45.70193292024971 1.07666261054382 109.61394961769628 -61.69734765421041 1.08463765924660 110.15219526725174 -180.72104195335669 1.08375014678253 111.54711037975912 57.48285137926304 1.34286491213441 118.54758892313134 -124.00161906961777 1.45525498032528 123.11297983910079 178.36389808047056 1.08226160198560 110.50475311669730 120.72007086641975 0.98967509447842 119.26914276532278 1.21135679609061 1.07684314949231 108.70101107730972 1.00783562703039 1.08384149384648 110.46016346860779 smallest SVD of gmat(i,j) is 0.00659951895 Product of SVD of gmat(i,i) is 1.62033463E-14 vector of singular values 2.6648801233 2.1667060147 1.6524460917 0.7971935994 0.3270192615 7.1264301226 5.3222596830 4.5791280227 4.1762223143 3.7209758562 3.8013722466 3.3929638463 3.1893983849 3.0741523559 2.9446062227 2.7900093604 2.7361996068 2.6597902891 2.3658545430 2.0679802748 1.8831164815 1.7116092489 1.5832908584 1.4143740996 1.1529772900 0.9467325812 0.8941338333 0.8773560570 0.7134858802 0.6579484627 0.6152021178 0.5567626103 0.5104759222 0.4705162146 0.4503093573 0.4151614050 0.4115121483 0.3107577530 0.2995793144 0.2641078391 0.2319469720 0.2547192243 0.2486311580 0.2513607137 0.1976800943 0.1954693053 0.1646839004 0.1702264009 0.1468546820 0.1115511477 0.0998280410 0.0824363071 0.0662496420 0.0550871465 0.0347061747 0.0270200798 0.0065995190 0.0118654897 kette( 12) angstroem,degree in Vri2 1 ch2 1.0823251 2 cc3 1.5069411 3 cch3 109.187712 4 oc4 1.23102882 5 occ4 120.773463 6 hc5 1.08158485 7 hcc5 108.625489 8 dih5 -52.8761642 9 hc6 1.08083591 10 hcc6 113.165572 11 dih6 -174.050959 12 nc7 1.35298025 13 ncc7 115.674799 14 dih7 -116.519663 15 cn8 1.46393539 16 cnc8 126.252189 17 dih8 179.993249 18 cc9 1.53169931 19 ccn9 103.945069 20 dih9 171.966922 21 oc10 1.2345832 22 occ10 118.627284 23 dih10 53.9524717 24 hc11 1.08595282 25 hcn11 109.146026 26 dih11 -75.3896303 27 hn12 0.994197117 28 hnc12 118.315596 29 dih12 12.4814336 30 cc13 1.52710482 31 ccn13 113.461732 32 dih13 45.7019329 33 hc14 1.07666261 34 hcc14 109.61395 35 dih14 -61.6973477 36 hc15 1.08463766 37 hcc15 110.152195 38 dih15 -180.721042 39 hc16 1.08375015 40 hcc16 111.54711 41 dih16 57.4828514 42 nc17 1.34286491 43 ncc17 118.547589 44 dih17 -124.001619 45 cn18 1.45525498 46 cnc18 123.11298 47 dih18 178.363898 48 hc19 1.0822616 49 hcn19 110.504753 50 dih19 120.720071 51 hn20 0.989675094 52 hnc20 119.269143 53 dih20 1.2113568 54 hc21 1.07684315 55 hcn21 108.701011 56 dih21 1.00783563 57 hc22 1.08384149 58 hcn22 110.460163 Energy -492.629639 at iter 1kete( 12) iterNT= 1 Diag of Hessian 0.37859050000000 0.33104210000000 0.25581480000000 0.81101760000000 0.64483740000000 0.38047670000000 0.25784640000000 0.20281650000000 0.37970040000000 0.27344750000000 0.19493850000000 0.52591910000000 0.68827120000000 0.14328360000000 0.38338340000000 0.55517030000000 0.06975270000000 0.31654430000000 0.58676580000000 0.41838990000000 0.79415370000000 0.69039250000000 0.16644830000000 0.36262510000000 0.31126650000000 0.25745160000000 0.53212180000000 0.34242200000000 0.05006160000000 0.31779010000000 0.53240950000000 0.41655550000000 0.39475350000000 0.27391840000000 0.22082240000000 0.37015420000000 0.26649000000000 0.21722400000000 0.37248520000000 0.26110300000000 0.21119250000000 0.55335810000000 0.75843420000000 0.15108530000000 0.38692300000000 0.43935500000000 0.05617470000000 0.37376270000000 0.29781350000000 0.21044000000000 0.55037340000000 0.32019490000000 0.04349600000000 0.39393570000000 0.29300530000000 0.21762570000000 0.37029030000000 0.29959950000000 eigenvalues of H -0.000717759388 0.00366438669 0.0162050482 0.026229207 0.0302353508 0.0586841453 0.0736667036 0.0763980144 0.0830880975 0.130039631 0.142536535 0.148789387 0.149496367 0.182061798 0.192342438 0.207479745 0.213565443 0.220495211 0.237831866 0.262888846 0.266081891 0.27370494 0.276046572 0.281307089 0.289549143 0.307030313 0.327219789 0.348046771 0.351419772 0.354984424 0.356974402 0.367516997 0.369544665 0.375117572 0.381015782 0.381636427 0.385499026 0.393452881 0.395682824 0.400286719 0.40673244 0.40939953 0.413587138 0.431538707 0.466802059 0.489752144 0.494780746 0.51441162 0.531239489 0.545807413 0.560847438 0.599002053 0.677391751 0.798851749 0.827196572 0.933783322 1.15837235 1.27912241 first 10 eigenvector componentes phi psi of H 1 -0.0621459013 -0.0035760926 2 0.700587419 0.0216204554 3 -0.347470808 0.0165951386 4 -0.0642995171 -0.0118859451 5 0.0971410182 0.00433171027 6 -0.0522449396 0.0098038787 7 -0.309651103 0.00809402245 8 -0.000391170494 0.0144276155 9 -0.103255743 -0.019343081 10 -0.311623942 -0.00840066267 det of Hessian -3.87295969E-37 grad -0.00001360000000 0.00006650000000 0.00003430000000 -0.00015810000000 0.00055140000000 0.00007050000000 0.00017580000000 -0.00023600000000 0.00025810000000 -0.00036290000000 0.00079480000000 -0.00014740000000 -0.00019150000000 -0.00154080000000 -0.00053030000000 0.00119250000000 0.00162700000000 0.00008230000000 -0.00374300000000 -0.00135120000000 0.00018020000000 -0.00042900000000 0.00238410000000 0.00003330000000 -0.00072210000000 0.00020230000000 0.00011290000000 0.00042510000000 0.00014080000000 -0.00040490000000 0.00077580000000 -0.00377000000000 0.00034090000000 -0.00031510000000 -0.00021900000000 0.00004380000000 -0.00010010000000 0.00082260000000 -0.00039340000000 0.00023180000000 -0.00017220000000 0.00083130000000 -0.00327990000000 0.00638270000000 0.00012370000000 0.00217870000000 -0.00170790000000 -0.00010200000000 -0.00010960000000 0.00081390000000 -0.00000980000000 0.00000090000000 0.00098250000000 0.00015960000000 -0.00020410000000 0.00062110000000 0.00099440000000 -0.00013340000000 gradcont 0.00001973434462 -0.00000113137541 -0.00011030130205 -0.00051205363837 0.00044038844346 0.00035079888931 -0.00024269140133 -0.00027513893443 -0.00012160318545 0.00008573428283 0.00001450377074 -0.00017913084594 0.00022594243863 0.00027447645843 0.00020598124148 0.00060420023759 0.00085478137421 -0.00048408394758 -0.00009502359337 -0.00068281932735 -0.00102804977309 0.00093180453277 -0.00025231578556 0.00068522531811 -0.00142962512359 -0.00136015857901 0.00045682772790 -0.00007321833834 -0.00184952449987 -0.00091272883129 0.00022776137692 -0.00213555894529 0.00049592596592 0.00036758252216 0.00092661044499 0.00004723699469 0.00000995641496 0.00104537225050 -0.00023292208509 0.00000302723170 0.00093143446084 0.00125177421107 -0.00111248594974 -0.00098060883017 -0.00003337595274 -0.00035727732360 -0.00005965517676 0.00009812003485 -0.00014543156860 0.00019803884404 -0.00017981965295 0.00028024413664 0.00047837505459 0.00028412556948 -0.00002700505178 0.00047565366368 -0.00027583927445 0.00018248431166 full gradient norm 0.00318544631 projector by dyadic product print rgeq leave out rgrad -0.00000616447114 -0.00000483066671 0.00000644827325 -0.00001518661475 -0.00000865915700 0.00000131177381 0.00000415270661 -0.00001268208231 0.00001512203990 -0.00002704094208 0.00002163102426 -0.00002830551229 -0.00010945713069 -0.00002294390483 0.00000480602624 0.00016286829147 0.00013308882828 0.00002672257240 -0.00014785878222 0.00001277845550 -0.00001640042415 -0.00000643511399 0.00007328886076 0.00000620442872 -0.00001345629167 0.00001275702697 0.00000174514481 0.00001072679833 0.00001918499404 -0.00005177539201 0.00002468555902 -0.00020472692358 -0.00000189048313 -0.00002171167473 -0.00000362171483 0.00001103326264 -0.00004099384684 0.00002094916794 -0.00000599634369 -0.00002163811088 -0.00001025670190 -0.00007507836570 0.00010792859103 0.00037844743090 -0.00001102170091 0.00000941596096 -0.00009678472927 -0.00001932700113 -0.00000411631089 0.00002371752601 -0.00002882991285 -0.00001838196468 0.00003491116078 -0.00000272137584 0.00000989200013 0.00003785207502 0.00006596709954 PES reduced grad norm 0.000562790943 tang from rgeq is 0.00002777515770 0.00084444163672 -0.00062406315993 -0.00131732501283 -0.00199846190694 -0.00002266136372 -0.00044505342231 0.00101877590144 -0.00003939945623 0.00146246013928 0.00068496640987 0.00239686698669 -0.00191435959959 0.00048303275921 0.00526998505285 0.01115965292386 -0.00381935214081 -0.00003685676155 -0.00702872258601 -0.08572795180538 -0.00045980158962 -0.00423841037278 0.14027974882131 -0.00183015061480 -0.00020997083619 -0.09400848656959 -0.00000330558175 -0.00729008188026 -0.00538894028138 -0.00120746706435 0.00815589691633 -0.08636105224053 -0.00083022841338 0.00575461390733 -0.05777338054273 -0.00036185369047 -0.00613118434027 -0.06567172012345 0.00004351042348 0.00300407248109 -0.06257854384123 0.00078272339476 0.00157190402364 0.15597274579956 -0.00015857634388 0.00050069622895 -0.01783664435511 0.00017063826534 0.00018489856291 -0.00054647253357 0.00034504195416 -0.00072825052474 -0.02389562036170 0.00020962316753 -0.00050048837192 -0.00013965064550 -0.00026855113493 0.00090255356013 test: rgeq*tang gives -2.52455523E-21 4.18467363E-19 -1.06043066E-18 -1.07117904E-18 3.75987337E-18 3.94664414E-19 3.46979106E-19 -4.50250951E-19 6.93799393E-19 -1.78374551E-18 2.53781659E-18 6.85143775E-19 2.03617456E-18 -3.85315288E-18 -1.23878569E-18 -5.27029194E-18 5.88645547E-18 -3.86299964E-18 -6.73984116E-18 -4.9644601E-18 5.47183284E-19 1.01440666E-17 -4.13906885E-17 -2.01807585E-18 -1.43423854E-18 -1.98191945E-17 2.91749911E-18 -5.00624265E-18 -4.67671375E-19 3.5826582E-18 3.75140304E-18 2.15489417E-17 1.47325499E-18 -4.00350123E-18 -8.66927634E-18 2.14329776E-18 -1.10888524E-18 1.06284635E-17 -1.26483195E-18 2.26332497E-18 -4.19786882E-18 -1.465367E-19 -3.37356282E-17 3.56550049E-17 -4.47233396E-19 6.06814403E-18 8.43644815E-19 1.18754019E-18 4.72983198E-18 2.39202104E-18 -1.69385414E-18 -9.94840197E-19 3.05461257E-18 1.00458108E-18 -1.24005623E-18 3.85569398E-18 1.95325798E-18 tang * gmat * told -0.997063068 tcov is -0.00024363365437 -0.00126247391405 -0.00213928920389 -0.00147247561492 -0.00419149012725 0.04177264224092 0.08774027155111 -0.28538601464025 0.16306506547807 -0.27482093897042 0.46100281620192 -0.33356827794081 -1.25767290227964 -0.23431246506860 -0.16419357310350 1.91285554466220 1.16775690345238 -0.21911661145089 -3.15927052989412 -0.91131368661836 0.03479493200988 -0.26153937482825 1.02782103496108 0.13418316195345 -0.08865481845304 0.11678543928335 0.00257390599528 0.09332252098086 0.39148804883446 -0.08258676059115 1.19265326382988 -1.27098335156396 0.04079371779829 -0.02005652382098 -0.30993475223084 0.06544406114119 -0.14488229038390 0.07771681985990 -0.12755835804732 0.05627181822522 -0.06349752271575 -0.03631726576779 -0.81297222388598 3.86049586384663 -0.00121501131306 0.46789259691138 -1.43756158541467 -0.14021307272137 0.04622202925738 0.36062776921318 -0.05730960256273 -0.11628948002938 0.51013288277801 0.10609165284268 -0.21079980616764 0.34987198626277 0.69094844644806 -0.24805852744361 detK is 2.48532032E-34 dstep by linsolve dstep norm Chartesian whould be 0.00699250397 dstep norm by gmat whould be 0.0121155742 dstep is 0.00001330454488 0.00002399323854 -0.00005319637063 0.00003188618201 -0.00019799790945 0.00001090655642 -0.00005262822965 0.00013009600328 -0.00000888161521 0.00010413441634 0.00014941376940 0.00001789161640 0.00009293169233 -0.00007438508349 0.00001821488597 0.00039007515477 -0.00000679754075 0.00006454169111 -0.00026899795921 -0.00352922472125 -0.00002059105785 0.00026614854085 -0.00118592634233 0.00001391522768 -0.00010144016008 -0.00370155853152 0.00002640418539 0.00013067148491 -0.00132860645454 0.00007582447712 0.00041956113440 -0.00355754605616 0.00001256051350 0.00003898432603 0.00040971924539 -0.00003212738826 -0.00002327230332 0.00050629652423 -0.00005193878869 0.00022467765788 0.00036567856506 0.00019410344169 -0.00046554876450 -0.00189936203125 0.00001362003951 0.00020497441676 0.00071789854715 0.00004407874273 -0.00004635570973 0.00001726669464 0.00003489011996 -0.00005258594805 0.00109069229967 0.00004806350193 -0.00006617707579 0.00005068404954 -0.00004611663398 0.00021306873116 dstep phi & psi is -0.00352922472125 -0.00189936203125 point nach dstep addition in Bohr/radian 2.04531186682167 2.84773072632158 1.90563186987337 2.32633982761421 2.10769656500375 2.04391059665960 1.89581979233936 -0.92273305774788 2.04247552090112 1.97521594877891 -3.03761286747580 2.55678069148231 2.01899902222941 -2.03372613645218 2.76645590569228 2.20390643559416 3.14146800193291 2.89455750793106 1.81391468029701 2.99785974188768 2.33300416475136 2.07070282920085 0.94046233708187 2.05216787610922 1.90485605769311 -1.31949881911373 1.87878717099969 2.06512736773886 0.21651350412156 2.88588647402395 1.98070033577061 0.79409165174890 2.03461056610630 1.91316329645025 -1.07641212872672 2.04963654010576 1.92249519851741 -3.15367088876324 2.04793957276840 1.94708900978909 1.00363069079611 2.53784168705119 2.06858018221731 -2.16613587583490 2.75004770834437 2.14893180790565 3.11375516262823 2.04522264755860 1.92862541033991 2.10697996023324 1.87025027021345 2.08158663521287 0.02223285664409 2.03498723835327 1.89712435177376 0.01764073392387 2.04811801590233 1.92810659861535 ketten-point nach dstep addition phi & psi { 171.764712, -124.110444 }, Nr j in vri2 is = 12 hypo |dstep| 0.0121155742 rg 0.000562790943 smallest SVD of gmat(i,j) is 0.00660074936 Product of SVD of gmat(i,i) is 1.61917825E-14 vector of singular values 2.6647175005 2.1667150374 1.6525973326 0.7971193554 0.3269978590 7.1320938518 5.3209684254 4.5777024288 4.1762358170 3.7210806441 3.8014319229 3.3931035193 3.1893288079 3.0741271639 2.9443655867 2.7898555415 2.7361133554 2.6597843406 2.3657549318 2.0679110272 1.8833175562 1.7117151345 1.5829208675 1.4145716977 1.1528929135 0.9468294481 0.8942021750 0.8772945471 0.7134328737 0.6579454522 0.6152574661 0.5568261502 0.5104411955 0.4704272378 0.4503022184 0.4151428351 0.4115342431 0.3108089889 0.2996054712 0.2641291797 0.2319425673 0.2547365266 0.2486276507 0.2513346035 0.1976726253 0.1954655097 0.1646034151 0.1702084667 0.1467535785 0.1116174129 0.0998534563 0.0824389545 0.0662567122 0.0550691601 0.0346820201 0.0270038096 0.0066007494 0.0118763391 12 1.08233214023370 1.50695380094699 109.18466429515175 1.23104569301955 120.76211860440357 1.08159062019553 108.62247365984325 -52.86871023569532 1.08083121101091 113.17153836862832 -174.04239844919147 1.35298971409211 115.68012371088547 -116.52392520679375 1.46394502952891 126.27453817943500 179.99285938044176 1.53173346002089 103.92965638291813 171.76471211289470 1.23457230741704 118.64253365805614 53.88452312321039 1.08596018313808 109.14021353118387 -75.60171399335134 0.99421108967193 118.32308324497170 12.40531008984978 1.52714494770697 113.48577059890357 45.49810054422954 1.07666925727955 109.61618325506237 -61.67387247048222 1.08462065816943 110.15086186248168 -180.69203329911170 1.08372266196653 111.55998346140613 57.50380321786191 1.34296762722489 118.52091494356128 -124.11044449861865 1.45526218773787 123.12472400818049 178.40503063765954 1.08228492744551 110.50209713015292 120.72106017515618 0.98969355752986 119.26612981241473 1.27384886209333 1.07686858359542 108.69721941013697 1.01073960918040 1.08381708998125 110.47237140774399 smallest SVD of gmat(i,j) is 0.00660074936 Product of SVD of gmat(i,i) is 1.61917825E-14 vector of singular values 2.6647175005 2.1667150374 1.6525973326 0.7971193554 0.3269978590 7.1320938518 5.3209684254 4.5777024288 4.1762358170 3.7210806441 3.8014319229 3.3931035193 3.1893288079 3.0741271639 2.9443655867 2.7898555415 2.7361133554 2.6597843406 2.3657549318 2.0679110272 1.8833175562 1.7117151345 1.5829208675 1.4145716977 1.1528929135 0.9468294481 0.8942021750 0.8772945471 0.7134328737 0.6579454522 0.6152574661 0.5568261502 0.5104411955 0.4704272378 0.4503022184 0.4151428351 0.4115342431 0.3108089889 0.2996054712 0.2641291797 0.2319425673 0.2547365266 0.2486276507 0.2513346035 0.1976726253 0.1954655097 0.1646034151 0.1702084667 0.1467535785 0.1116174129 0.0998534563 0.0824389545 0.0662567122 0.0550691601 0.0346820201 0.0270038096 0.0066007494 0.0118763391 kette( 12) angstroem,degree in Vri2 1 ch2 1.08233214 2 cc3 1.5069538 3 cch3 109.184664 4 oc4 1.23104569 5 occ4 120.762119 6 hc5 1.08159062 7 hcc5 108.622474 8 dih5 -52.8687102 9 hc6 1.08083121 10 hcc6 113.171538 11 dih6 -174.042398 12 nc7 1.35298971 13 ncc7 115.680124 14 dih7 -116.523925 15 cn8 1.46394503 16 cnc8 126.274538 17 dih8 179.992859 18 cc9 1.53173346 19 ccn9 103.929656 20 dih9 171.764712 21 oc10 1.23457231 22 occ10 118.642534 23 dih10 53.8845231 24 hc11 1.08596018 25 hcn11 109.140214 26 dih11 -75.601714 27 hn12 0.99421109 28 hnc12 118.323083 29 dih12 12.4053101 30 cc13 1.52714495 31 ccn13 113.485771 32 dih13 45.4981005 33 hc14 1.07666926 34 hcc14 109.616183 35 dih14 -61.6738725 36 hc15 1.08462066 37 hcc15 110.150862 38 dih15 -180.692033 39 hc16 1.08372266 40 hcc16 111.559983 41 dih16 57.5038032 42 nc17 1.34296763 43 ncc17 118.520915 44 dih17 -124.110444 45 cn18 1.45526219 46 cnc18 123.124724 47 dih18 178.405031 48 hc19 1.08228493 49 hcn19 110.502097 50 dih19 120.72106 51 hn20 0.989693558 52 hnc20 119.26613 53 dih20 1.27384886 54 hc21 1.07686858 55 hcn21 108.697219 56 dih21 1.01073961 57 hc22 1.08381709 58 hcn22 110.472371 Energy -492.629632 at iter 1kete( 12) iterNT= 2 Diag of Hessian 0.37857510000000 0.33101970000000 0.25582750000000 0.81090890000000 0.64529000000000 0.38046280000000 0.25786730000000 0.20284290000000 0.37971210000000 0.27341620000000 0.19491120000000 0.52589440000000 0.68855830000000 0.14325110000000 0.38345600000000 0.55663530000000 0.06972490000000 0.31656030000000 0.58762510000000 0.41879700000000 0.79412730000000 0.69010940000000 0.16649870000000 0.36259240000000 0.31127970000000 0.25745540000000 0.53206610000000 0.34243420000000 0.05017250000000 0.31770120000000 0.53336080000000 0.41646910000000 0.39474790000000 0.27402770000000 0.22080420000000 0.37018440000000 0.26649620000000 0.21725680000000 0.37255000000000 0.26105970000000 0.21110880000000 0.55297830000000 0.75905970000000 0.15128670000000 0.38689400000000 0.43909800000000 0.05615040000000 0.37370900000000 0.29785430000000 0.21048050000000 0.55031390000000 0.32029730000000 0.04353800000000 0.39387350000000 0.29304140000000 0.21764390000000 0.37034480000000 0.29953110000000 eigenvalues of H -0.000669011017 0.003690756 0.0162423786 0.02624233 0.0302467307 0.0586910649 0.0738598596 0.0764159871 0.0831096581 0.130027463 0.14251082 0.148784531 0.14946669 0.182051144 0.192278511 0.207453888 0.21355592 0.220479657 0.237857945 0.262887559 0.266083891 0.27374421 0.27609019 0.281304837 0.289532594 0.307136529 0.327315707 0.348058294 0.351451873 0.354988361 0.356966442 0.367533868 0.369576273 0.375153232 0.380981531 0.381626387 0.38553042 0.393423827 0.395675098 0.400297822 0.406729555 0.409412136 0.413589448 0.431581896 0.466675931 0.489748937 0.494751284 0.514557517 0.531185182 0.545749544 0.560913314 0.598912512 0.678169694 0.798927719 0.827248748 0.934151648 1.15943261 1.28054046 first 10 eigenvector componentes phi psi of H 1 -0.0621609816 -0.003556734 2 0.700678063 0.0217565305 3 -0.347522266 0.0166730595 4 -0.0642966395 -0.011922261 5 0.0968509291 0.00439611739 6 -0.0522685726 0.00978648607 7 -0.30919057 0.00812810817 8 -0.00020635104 0.0144471166 9 -0.103246918 -0.0193772101 10 -0.312187465 -0.00836469716 det of Hessian -3.67265413E-37 grad -0.00000730000000 0.00007350000000 0.00002860000000 -0.00014770000000 0.00058890000000 0.00007330000000 0.00018000000000 -0.00023500000000 0.00025440000000 -0.00035380000000 0.00081520000000 -0.00012160000000 -0.00007630000000 -0.00159610000000 -0.00056370000000 0.00106160000000 0.00157740000000 0.00005910000000 -0.00378520000000 -0.00143140000000 0.00020590000000 -0.00044560000000 0.00242980000000 0.00002820000000 -0.00074570000000 0.00019950000000 0.00011710000000 0.00043650000000 0.00012730000000 -0.00037170000000 0.00078850000000 -0.00375410000000 0.00036080000000 -0.00030890000000 -0.00022650000000 0.00003440000000 -0.00006200000000 0.00084370000000 -0.00040760000000 0.00026700000000 -0.00017080000000 0.00095250000000 -0.00355250000000 0.00632800000000 0.00014230000000 0.00227980000000 -0.00169500000000 -0.00008720000000 -0.00011010000000 0.00083160000000 0.00001970000000 0.00001970000000 0.00099720000000 0.00017040000000 -0.00022540000000 0.00061410000000 0.00097810000000 -0.00008200000000 gradcont 0.00003738056905 -0.00000578956955 -0.00012526607603 -0.00050690998251 0.00046539316901 0.00038660421837 -0.00025929531180 -0.00030427464736 -0.00012118506643 0.00008733724551 0.00003602273495 -0.00010192624650 0.00022397062449 0.00027277938483 0.00022109335067 0.00055642022624 0.00084978404836 -0.00046847279414 -0.00022950208159 -0.00066858142444 -0.00116679257070 0.00106162996235 -0.00018158677949 0.00065360161709 -0.00145617043533 -0.00142777423807 0.00041104475110 -0.00009912719886 -0.00190237066983 -0.00097009163023 0.00025841308532 -0.00211635255080 0.00057418146103 0.00033335595592 0.00087119378243 0.00002009766741 0.00001818368230 0.00105394653923 -0.00028421078563 0.00004935751231 0.00086152398186 0.00147745337488 -0.00124176120525 -0.00111287271619 -0.00001777965502 -0.00040611018535 -0.00004291498786 0.00011220259838 -0.00017557211822 0.00026156170825 -0.00020937929084 0.00032096082941 0.00065965140200 0.00035331491235 -0.00004329044174 0.00060612887128 -0.00033162603655 0.00023201232892 full gradient norm 0.00333931336 projector by dyadic product print rgeq leave out rgrad 0.00000050305308 -0.00000135640754 -0.00000062838528 0.00000227732536 0.00000115817116 0.00000069192979 -0.00000013149660 -0.00000064389723 -0.00000058790414 -0.00000134005989 0.00000381473448 0.00000338110447 0.00000979809419 -0.00000321912993 -0.00000214468828 -0.00001892446932 0.00000964760596 0.00000077548458 -0.00001235770670 -0.00000000265221 -0.00000041801373 -0.00000214852563 0.00000476980790 -0.00000023485446 -0.00000202936463 0.00000058827395 0.00000045096916 0.00000164510953 -0.00000032620721 -0.00000112110612 0.00000025938346 -0.00001260217417 0.00000106602735 -0.00000101004106 -0.00000047597086 0.00000001366438 0.00000002765925 0.00000242507352 -0.00000104770885 0.00000103491949 -0.00000085214895 0.00000132105467 0.00000278259293 0.00002696850774 0.00000091925854 0.00000329232676 -0.00000425032855 -0.00000044063013 0.00000059754967 0.00000236029099 -0.00000027052569 -0.00000053503596 0.00000277362487 0.00000005538354 -0.00000083077737 0.00000202322595 0.00000377640570 PES reduced grad norm 4.19485411E-05 tang from rgeq is 0.00003112369586 0.00086884290740 -0.00065007274963 -0.00130605001546 -0.00208324300965 -0.00002217163793 -0.00045160045519 0.00104544343114 -0.00004417340537 0.00148857298880 0.00069346131295 0.00236924081690 -0.00200133466010 0.00048383733900 0.00527025267117 0.01166059234586 -0.00372050757603 -0.00000936792613 -0.00715809776339 -0.08875209885745 -0.00042338599851 -0.00434561330111 0.13882970300186 -0.00180200993560 -0.00027563883824 -0.09717580755067 0.00001651551074 -0.00726416664928 -0.00615257278770 -0.00122963436887 0.00842396922280 -0.08947940597438 -0.00084829506485 0.00586239719484 -0.05759548378748 -0.00036289566819 -0.00623032225114 -0.06552183683230 0.00002467148986 0.00306851119796 -0.06242574075932 0.00073934492555 0.00169636609032 0.15425031246202 -0.00014277309477 0.00049458575691 -0.01756721180196 0.00016930897997 0.00017726904902 -0.00056211947636 0.00034779354896 -0.00070914098669 -0.02355016065933 0.00020665032066 -0.00050997999566 -0.00016057929431 -0.00026886615105 0.00089544543298 test: rgeq*tang gives -1.7536229E-22 -3.32433962E-19 1.83402485E-20 7.01766797E-19 9.85628713E-19 -6.45862622E-21 -4.60785923E-19 4.12769743E-19 -5.06737461E-19 -4.36486666E-19 -2.48360648E-18 -1.46023186E-18 2.72583143E-18 -1.53101205E-18 -1.96151655E-18 -1.23785395E-17 -1.35715854E-18 2.44562235E-18 8.41103717E-19 -3.62940912E-17 2.55380434E-18 8.72613342E-18 2.26791483E-17 6.86255506E-19 5.94828887E-19 2.38221664E-17 -8.19261516E-18 -3.21679291E-18 -5.00096855E-19 2.75600698E-18 1.47521376E-18 -1.41454502E-18 1.08631975E-18 6.01816909E-19 -2.32139967E-19 5.08194622E-18 -3.35340344E-18 1.68178392E-18 2.16078105E-18 2.75521289E-18 -7.01581508E-20 -6.62295061E-18 1.36592533E-17 -4.1289468E-17 -8.94466792E-19 -5.21094669E-18 -7.47083059E-19 9.79170087E-19 -1.03134732E-17 -2.71728169E-18 -1.01686305E-18 9.53759099E-19 -6.58229303E-18 1.13502415E-19 -6.23416249E-19 -3.40168432E-18 -7.79270311E-20 tang * gmat * told -0.997673572 tcov is -0.00025209465707 -0.00130694170610 -0.00222591250450 -0.00149630471823 -0.00434974984022 0.04103704690781 0.09149793176742 -0.28302154229601 0.16395533044255 -0.27783970436633 0.46307419929197 -0.33247218996950 -1.25683237641793 -0.24148689472935 -0.16435159193887 1.91287934063860 1.15469436694699 -0.21864277582204 -3.16709346943311 -0.93557853275849 0.03463575673757 -0.26196927182958 1.02080257806089 0.13449877244444 -0.08610844745975 0.11591830041419 0.00262606899041 0.09302474718117 0.40136908237722 -0.08266800046298 1.19088166876440 -1.27578799734777 0.04098010656787 -0.02004874532231 -0.31140967756620 0.06535194807525 -0.14493628802496 0.07647502216136 -0.12772230565550 0.05638373765252 -0.06556660350504 -0.03518296394569 -0.81219934852641 3.84898528541353 -0.00070327375032 0.46933674939803 -1.44648962181824 -0.13975961655589 0.04624218217533 0.35746432513493 -0.05698930653435 -0.11637831907717 0.50572818517316 0.10562271048585 -0.21053885148562 0.34641058853552 0.69296860660899 -0.24883201999454 detK is 2.50380906E-34 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 12 |rgnorm| 4.19485411E-05 pred-step length 0.351111 pred-step by tangent would be -0.00001092787198 -0.00030506030206 0.00022824769320 0.00045856852698 0.00073144953636 0.00000778470596 0.00015856188742 -0.00036706668855 0.00001550976853 -0.00052265435067 -0.00024348189505 -0.00083186651246 0.00070269061384 -0.00016988061193 -0.00185044368563 -0.00409416223915 0.00130631113553 0.00000328918191 0.00251328686380 0.03116183818194 0.00014865548132 0.00152579263177 -0.04874463585069 0.00063270551050 0.00009677982813 0.03411949496492 -0.00000579877749 0.00255052881640 0.00216023598406 0.00043173815289 -0.00295774825779 0.03141720371107 0.00029784572852 -0.00205835214148 0.02022240790810 0.00012741666095 0.00218753467592 0.02300543765203 -0.00000866243148 -0.00107738803523 0.02191836426374 -0.00025959213615 -0.00059561279434 -0.05415898145885 0.00005012920408 -0.00017365449969 0.00616804130300 -0.00005944624527 -0.00006224111307 0.00019736633146 -0.00012211414077 0.00024898720098 0.00826872045926 -0.00007255720074 0.00017905958626 0.00005638115660 0.00009440186316 -0.00031440074142 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0305112168 Ag is ... 0.00000779372464 0.00021782477016 -0.00016292394019 -0.00032730244474 -0.00052209299284 -0.00000556491209 -0.00011313535284 0.00026197563658 -0.00001105172118 0.00037305310966 0.00017371567591 0.00059362741656 -0.00050184428926 0.00012128877615 0.00132067706523 0.00292333743474 -0.00093209071353 -0.00000229296062 -0.00179393474664 -0.02224560237944 -0.00010607351907 -0.00108894788237 0.03478785620843 -0.00045151690628 -0.00006910226348 -0.02435673551220 0.00000417896132 -0.00182056373010 -0.00154317258018 -0.00030815355217 0.00211134075313 -0.02242797754349 -0.00021260176245 0.00146919915128 -0.01443232667492 -0.00009094381744 -0.00156140070147 -0.01641868445005 0.00000616098280 0.00076901245558 -0.01564280842994 0.00018524692581 0.00042499131996 0.03865161950596 -0.00003576889444 0.00012399214022 -0.00440206146225 0.00004242669388 0.00004440029336 -0.00014083709809 0.00008715340366 -0.00017770989708 -0.00590082388238 0.00005179402967 -0.00012777795532 -0.00004022941725 -0.00006738933293 0.00022434558319 tang*gmat*Ag -0.250595735 pred-step length set to 0.351111 pred-step by Branin used -0.00001091982847 -0.00030519542791 0.00022827358709 0.00045858517194 0.00073150723051 0.00000779702751 0.00015851453623 -0.00036705543840 0.00001548462450 -0.00052268666852 -0.00024339394461 -0.00083173448677 0.00070313666572 -0.00016993834039 -0.00185040756271 -0.00409590341197 0.00130595718730 0.00000321267916 0.00251349138225 0.03116843016634 0.00014862016390 0.00152573058925 -0.04874144778706 0.00063262270548 0.00009681954379 0.03412634987100 -0.00000585516463 0.00255080139063 0.00216214719564 0.00043175555813 -0.00295821060266 0.03142395696520 0.00029787744442 -0.00205850263643 0.02022120859810 0.00012742185960 0.00218768671197 0.02300430489478 -0.00000863218531 -0.00107746738479 0.02191722093373 -0.00025955043932 -0.00059545756737 -0.05415498680768 0.00005011598560 -0.00017372603797 0.00616775140245 -0.00005944426331 -0.00006220948390 0.00019732759679 -0.00012211109097 0.00024899026884 0.00826767528992 -0.00007256888662 0.00017903036336 0.00005636564751 0.00009441954780 -0.00031433177324 along NT |Ag| = 0.250595736 at node 12 ketten-point nach predictor phi & psi is { 173.550532, -127.213297 }, smallest SVD of gmat(i,j) is 0.00655200129 Product of SVD of gmat(i,i) is 1.63025759E-14 vector of singular values 2.6653190565 2.1666974965 1.6519814681 0.7973237100 0.3270529365 7.0951562508 5.3194238356 4.5951125752 4.1728559904 3.8000205704 3.7204311543 3.3915564119 3.1940039389 3.0747401535 2.9483929581 2.7887941802 2.7354664951 2.6544515536 2.3669718395 2.0674797668 1.8847113450 1.7099604058 1.5887231087 1.4090032829 1.1535225579 0.9515453226 0.8954216115 0.8760020489 0.7148918907 0.6580888189 0.6133411282 0.5570048742 0.5112856775 0.4706438091 0.4504282286 0.4154087735 0.4110955793 0.3108090796 0.2999597281 0.2639553386 0.2315004508 0.2545413319 0.2487214100 0.2519429759 0.1977308341 0.1952136026 0.1653894120 0.1706937059 0.1473817963 0.1103938367 0.1000909565 0.0816163803 0.0654737261 0.0553450249 0.0348086822 0.0271529306 0.0065520013 0.0120602885 13 1.08232636171087 1.50679229852477 109.19774340836783 1.23128836577703 120.80403088171990 1.08159474620370 108.63155587383122 -52.88974096332613 1.08083940511913 113.14159062828246 -174.05634389508492 1.35254957927367 115.72041047456439 -116.53366195655093 1.46296583627719 126.03986019881820 180.06768521607864 1.53173516009703 104.07366883207922 173.55053162930756 1.23465095379986 118.72995158217117 51.09184385602168 1.08629495256757 109.14576088246048 -73.64641816040975 0.99420799125307 118.46923340016318 12.52919199980566 1.52737342284803 113.31627761514733 47.29856066788333 1.07682688719270 109.49823974096493 -60.51528255218280 1.08468808689570 110.27620707894548 -179.37398370779877 1.08371809401200 111.49824912721671 58.75956748574779 1.34283027908398 118.48679773780742 -127.21329670632130 1.45528870796827 123.11477023933612 178.75841676484322 1.08225347090444 110.49853278925224 120.73236621372139 0.98962893914057 119.28039590406934 1.74755176625998 1.07683018180465 108.70747709444151 1.01396912291713 1.08386705464087 110.45436152363098 smallest SVD of gmat(i,j) is 0.00655200129 Product of SVD of gmat(i,i) is 1.63025759E-14 vector of singular values 2.6653190565 2.1666974965 1.6519814681 0.7973237100 0.3270529365 7.0951562508 5.3194238356 4.5951125752 4.1728559904 3.8000205704 3.7204311543 3.3915564119 3.1940039389 3.0747401535 2.9483929581 2.7887941802 2.7354664951 2.6544515536 2.3669718395 2.0674797668 1.8847113450 1.7099604058 1.5887231087 1.4090032829 1.1535225579 0.9515453226 0.8954216115 0.8760020489 0.7148918907 0.6580888189 0.6133411282 0.5570048742 0.5112856775 0.4706438091 0.4504282286 0.4154087735 0.4110955793 0.3108090796 0.2999597281 0.2639553386 0.2315004508 0.2545413319 0.2487214100 0.2519429759 0.1977308341 0.1952136026 0.1653894120 0.1706937059 0.1473817963 0.1103938367 0.1000909565 0.0816163803 0.0654737261 0.0553450249 0.0348086822 0.0271529306 0.0065520013 0.0120602885 kette( 13) angstroem,degree in Vri2 1 ch2 1.08232636 2 cc3 1.5067923 3 cch3 109.197743 4 oc4 1.23128837 5 occ4 120.804031 6 hc5 1.08159475 7 hcc5 108.631556 8 dih5 -52.889741 9 hc6 1.08083941 10 hcc6 113.141591 11 dih6 -174.056344 12 nc7 1.35254958 13 ncc7 115.72041 14 dih7 -116.533662 15 cn8 1.46296584 16 cnc8 126.03986 17 dih8 180.067685 18 cc9 1.53173516 19 ccn9 104.073669 20 dih9 173.550532 21 oc10 1.23465095 22 occ10 118.729952 23 dih10 51.0918439 24 hc11 1.08629495 25 hcn11 109.145761 26 dih11 -73.6464182 27 hn12 0.994207991 28 hnc12 118.469233 29 dih12 12.529192 30 cc13 1.52737342 31 ccn13 113.316278 32 dih13 47.2985607 33 hc14 1.07682689 34 hcc14 109.49824 35 dih14 -60.5152826 36 hc15 1.08468809 37 hcc15 110.276207 38 dih15 -179.373984 39 hc16 1.08371809 40 hcc16 111.498249 41 dih16 58.7595675 42 nc17 1.34283028 43 ncc17 118.486798 44 dih17 -127.213297 45 cn18 1.45528871 46 cnc18 123.11477 47 dih18 178.758417 48 hc19 1.08225347 49 hcn19 110.498533 50 dih19 120.732366 51 hn20 0.989628939 52 hnc20 119.280396 53 dih20 1.74755177 54 hc21 1.07683018 55 hcn21 108.707477 56 dih21 1.01396912 57 hc22 1.08386705 58 hcn22 110.454362 Energy -492.630257 at iter 1kete( 13) iterNT= 1 Diag of Hessian 0.37858250000000 0.33124660000000 0.25578440000000 0.80996250000000 0.64400180000000 0.38044430000000 0.25784150000000 0.20280770000000 0.37970900000000 0.27341140000000 0.19505270000000 0.52706710000000 0.68681830000000 0.14446630000000 0.38489400000000 0.55139360000000 0.07155960000000 0.31722700000000 0.60324150000000 0.41262560000000 0.79337270000000 0.69601060000000 0.16695090000000 0.36191850000000 0.31091630000000 0.25622240000000 0.53211200000000 0.34216040000000 0.05020090000000 0.31753510000000 0.53409720000000 0.41520400000000 0.39434760000000 0.27379980000000 0.22239900000000 0.36993620000000 0.26584400000000 0.21725520000000 0.37262960000000 0.26142330000000 0.21092750000000 0.55358970000000 0.76075260000000 0.15136860000000 0.38688860000000 0.43968470000000 0.05627600000000 0.37378320000000 0.29783450000000 0.21046630000000 0.55055940000000 0.32027180000000 0.04348530000000 0.39397780000000 0.29299360000000 0.21757570000000 0.37024370000000 0.29969300000000 eigenvalues of H -0.000196961576 0.00426680793 0.0164190637 0.0263545688 0.0302151336 0.0588849877 0.0747105088 0.0764859754 0.0830881392 0.130638024 0.142644745 0.149025383 0.149927538 0.182093977 0.192628197 0.207600989 0.213407755 0.220332337 0.237121192 0.263040822 0.266097329 0.273857928 0.276093142 0.281152679 0.28881883 0.30780553 0.328024496 0.348221415 0.35194545 0.354971652 0.357004042 0.368077397 0.370348347 0.375086012 0.381033628 0.381617061 0.385980284 0.393481802 0.395699959 0.400277436 0.406745887 0.409368056 0.413583127 0.432440207 0.466994813 0.48980325 0.494901114 0.515483593 0.531493418 0.545788991 0.558394109 0.599582148 0.678090377 0.800905561 0.825576398 0.941740159 1.15643548 1.28123481 first 10 eigenvector componentes phi psi of H 1 0.0626496966 -0.00299113 2 -0.703312702 0.0186991259 3 0.350017736 0.0152683831 4 0.0649937095 -0.011953752 5 -0.0985853928 0.00357001744 6 0.0526806512 0.0106163777 7 0.315415583 0.00658695946 8 0.00174485198 0.0148238606 9 0.103865849 -0.0182126611 10 0.31043537 -0.0107837994 det of Hessian -1.32155394E-37 grad -0.00001360000000 0.00006710000000 0.00003510000000 -0.00015890000000 0.00057340000000 0.00007230000000 0.00017960000000 -0.00024180000000 0.00026370000000 -0.00037240000000 0.00081410000000 -0.00015390000000 -0.00018540000000 -0.00157820000000 -0.00054810000000 0.00120530000000 0.00166680000000 0.00008750000000 -0.00382260000000 -0.00138200000000 0.00018520000000 -0.00042830000000 0.00244420000000 0.00003560000000 -0.00074040000000 0.00020770000000 0.00011500000000 0.00043580000000 0.00014410000000 -0.00041550000000 0.00078820000000 -0.00386470000000 0.00035260000000 -0.00032670000000 -0.00022890000000 0.00004510000000 -0.00009900000000 0.00085170000000 -0.00040480000000 0.00023550000000 -0.00017010000000 0.00084980000000 -0.00335710000000 0.00653780000000 0.00012640000000 0.00222910000000 -0.00174700000000 -0.00010450000000 -0.00011120000000 0.00083320000000 -0.00001060000000 0.00000000000000 0.00100990000000 0.00016320000000 -0.00020860000000 0.00063600000000 0.00101840000000 -0.00013580000000 gradcont 0.00002246193354 -0.00000782893451 -0.00011370692789 -0.00052048649350 0.00045723783518 0.00035620552459 -0.00024280803812 -0.00027463692266 -0.00012250034518 0.00008326436436 0.00002017012592 -0.00013395754267 0.00022201691937 0.00027163836259 0.00027932526700 0.00055751147948 0.00086093780256 -0.00042389337319 -0.00024894291717 -0.00066105567008 -0.00115317783370 0.00103678851100 -0.00023794703096 0.00065929368558 -0.00147526535850 -0.00143577691741 0.00041044556934 -0.00008158822188 -0.00186847108001 -0.00101674461567 0.00027562637129 -0.00210959465815 0.00053805586061 0.00034971010413 0.00088558586953 0.00002189392332 0.00001778759278 0.00102277492191 -0.00023976718171 0.00002172779283 0.00086479803380 0.00137634423026 -0.00123134173427 -0.00104858222701 -0.00001526915035 -0.00040344592470 -0.00005126201322 0.00010014976355 -0.00015413892799 0.00023254355636 -0.00020486733906 0.00032430047114 0.00054275119168 0.00029064818565 -0.00002217767783 0.00051662288166 -0.00027877955955 0.00019448011092 full gradient norm 0.00330806213 projector by dyadic product print rgeq leave out rgrad -0.00000599134988 -0.00000589145713 0.00000659980207 -0.00001265916539 0.00000030099737 0.00000150086579 0.00000395624627 -0.00001328257591 0.00001506478914 -0.00002872114266 0.00002292934717 -0.00003203263783 -0.00010144692828 -0.00002500369313 -0.00000053511134 0.00015169539795 0.00013810612574 0.00003062856432 -0.00014375318448 0.00001373593733 -0.00001597786771 0.00000410345541 0.00007958629336 0.00000787356310 -0.00001525695504 0.00001374390190 0.00000125712864 0.00001177895575 0.00001965343440 -0.00005415359915 0.00001959737720 -0.00021641674516 0.00000182833322 -0.00002648072049 -0.00000850706672 0.00001157035538 -0.00003851767951 0.00003138434839 -0.00000837643247 -0.00002383890511 -0.00000438617948 -0.00007768155422 0.00010960733322 0.00039375054399 -0.00001145842345 0.00000930856608 -0.00009837316614 -0.00001990212742 -0.00000326033636 0.00002461972401 -0.00003007298591 -0.00001973090626 0.00004024846967 -0.00000290070103 0.00001037437139 0.00003917232579 0.00006835041575 PES reduced grad norm 0.000576978389 tang from rgeq is 0.00001844254777 0.00088104607434 -0.00051506548149 -0.00131730613270 -0.00211507441305 -0.00001277065099 -0.00052843761434 0.00100125871072 -0.00003007947908 0.00140400375099 0.00085772111320 0.00242585232903 -0.00208360615672 0.00031019578289 0.00556570318754 0.01125039200010 -0.00256653685856 0.00023300296408 -0.00782910239278 -0.08257031083205 -0.00028984270037 -0.00531287558408 0.14119082191365 -0.00171197223983 -0.00000739795511 -0.09127984362838 -0.00003985700874 -0.00762707462317 -0.00215094490466 -0.00167341894917 0.00787573999444 -0.08390265280778 -0.00083780182388 0.00546928846141 -0.05728749164051 -0.00031774593482 -0.00613684137120 -0.06547980072613 0.00022450447945 0.00260233745100 -0.06256891341587 0.00054920226583 0.00271559221829 0.15671406768209 -0.00010558186816 0.00047166044216 -0.01784151051257 0.00016491944266 0.00010092469366 -0.00029744322724 0.00030298736331 -0.00059612576003 -0.02312742553209 0.00020848435908 -0.00045956460828 0.00003224762265 -0.00022649647333 0.00078568811110 test: rgeq*tang gives -1.12066429E-19 -5.104697E-20 1.82305644E-19 -1.11326599E-18 -2.30329434E-18 4.45009935E-19 -1.59136315E-19 7.0735192E-19 1.44207359E-19 -1.55658186E-18 1.6093626E-20 -8.51744568E-19 -3.0126712E-18 9.70699758E-19 3.38241432E-18 -1.56489337E-19 5.1018912E-18 -3.44361245E-18 7.98497959E-18 -7.50555895E-18 3.213643E-18 7.71392905E-18 2.13850938E-17 -1.9033095E-19 -2.91336982E-18 -9.95443708E-18 -4.47288983E-18 -6.63138124E-18 5.56891076E-20 3.64814443E-18 1.17479235E-17 -6.79108665E-18 7.78899735E-19 -2.19460943E-18 3.22476031E-18 -9.32424456E-19 6.07572763E-18 8.59886672E-18 1.99349204E-18 2.87202403E-18 -6.72010794E-18 -2.18449797E-18 -4.81961747E-18 1.68051337E-18 -1.78215732E-18 -2.35729269E-18 -2.40303247E-18 -1.62206809E-18 1.63307952E-18 1.02999206E-18 -1.68347798E-20 -1.71524172E-18 -1.58543392E-18 1.39760436E-19 -8.16539761E-19 -6.4374504E-19 2.19635643E-18 tang * gmat * told -0.996210563 tcov is -0.00021246912929 -0.00123545100361 -0.00200309261744 -0.00149321640854 -0.00431403369398 0.04228261761918 0.08511493083887 -0.28859034499612 0.16158851777348 -0.27333671336552 0.45604008416561 -0.32993193621344 -1.25822553750835 -0.22861408271397 -0.15525750013286 1.90652952979791 1.16038125591730 -0.20516494593098 -3.00455523193563 -0.92866106340861 0.03367670548690 -0.26737452695866 1.03606145643450 0.13504384299742 -0.09417819847571 0.11621713156684 0.00167842314874 0.08669801165225 0.39407857460628 -0.09743020502905 1.18227809586963 -1.23938810572277 0.03637156927866 -0.02167806896800 -0.30713923315189 0.06573541607844 -0.15339294649637 0.07042310942758 -0.12667808143191 0.04320917292800 -0.05670362347234 -0.03593383196902 -0.72757530539445 3.85034287063157 0.00019739317855 0.45071495524087 -1.41071519509722 -0.13888078108077 0.05281882567860 0.36169349773592 -0.05777975335615 -0.10913370896661 0.51345247710434 0.10798389100643 -0.20834957177265 0.35572400413685 0.67860996163235 -0.25347090884150 detK is 3.0871358E-34 dstep by linsolve dstep norm Chartesian whould be 0.00645216338 dstep norm by gmat whould be 0.0113358742 dstep is 0.00001286894245 0.00002807619938 -0.00005445691700 0.00002657535683 -0.00019696473893 0.00001095425459 -0.00005065862832 0.00013281870413 -0.00000721844542 0.00010756343352 0.00015195348904 0.00002408398639 0.00009100827107 -0.00007236405686 0.00002933149170 0.00036986097510 -0.00004503827317 0.00006545538646 -0.00030382169789 -0.00327785909026 -0.00002473214262 0.00026552725976 -0.00108569713530 0.00000497590929 -0.00007045613563 -0.00343425545236 0.00002662375452 0.00011621646008 -0.00128785810560 0.00008119759550 0.00039478520893 -0.00324512209619 0.00000803876270 0.00004876675594 0.00022291602713 -0.00003553515225 -0.00000639188944 0.00026835746478 -0.00004348865886 0.00019948852181 0.00014717067692 0.00020316616977 -0.00048075667809 -0.00176970481003 0.00001546907226 0.00021564276265 0.00065475292679 0.00004516671531 -0.00004925606601 0.00002126820223 0.00003650193711 -0.00005426812176 0.00099324851570 0.00005014067274 -0.00006729027363 0.00005544023985 -0.00004712610701 0.00021360199719 dstep phi & psi is -0.00327785909026 -0.00176970481003 point nach dstep addition in Bohr/radian 2.04531381593565 2.84745360709304 1.90580568654346 2.32682498814299 2.10823110749534 2.04392934794170 1.89592764824727 -0.92296729448216 2.04248378708021 1.97480082554391 -3.03770430793137 2.55597304098195 2.01979316716620 -2.03396843884942 2.76463482962126 2.20018039315729 3.14272892084704 2.89462617599667 1.81612434998138 3.02575031296375 2.33312805277263 2.07249408704986 0.89063519215952 2.05280547472401 1.90488242110128 -1.28880672469509 1.87880793958957 2.06779438558957 0.21738779321160 2.88639942717758 1.97813691037688 0.82227048661792 2.03491648231342 1.91115356056977 -1.05596800410150 2.04972842681311 1.92467649333994 -3.13039822640368 2.04788745192422 1.94621103092612 1.02569508240676 2.53778530278163 2.06750396797185 -2.22206056745261 2.75011329340221 2.14897372463032 3.12057766695747 2.04520837001059 1.92851394478999 2.10719855603226 1.87016466105960 2.08178135735995 0.03149378044971 2.03496481013939 1.89723609186348 0.01775253981123 2.04816530934313 1.92800586883930 ketten-point nach dstep addition phi & psi { 173.362724, -127.314693 }, Nr j in vri2 is = 13 hypo |dstep| 0.0113358742 rg 0.000576978389 smallest SVD of gmat(i,j) is 0.00655240304 Product of SVD of gmat(i,i) is 1.63011749E-14 vector of singular values 2.6651563177 2.1667059502 1.6521325605 0.7972495687 0.3270316665 7.1003839238 5.3181339091 4.5938513227 4.1728005206 3.8000900616 3.7205097544 3.3916979716 3.1939360104 3.0747173612 2.9481722106 2.7886362400 2.7353736248 2.6544258574 2.3668847855 2.0673999502 1.8849053696 1.7100466561 1.5884045503 1.4091819086 1.1534384296 0.9516404488 0.8954876129 0.8759444249 0.7148380408 0.6580863457 0.6133888835 0.5570708384 0.5112517164 0.4705507173 0.4504332827 0.4153934985 0.4111138101 0.3108613570 0.2999837620 0.2639744173 0.2314952503 0.2545578491 0.2487194705 0.2519162761 0.1977125081 0.1952145602 0.1653184803 0.1706788634 0.1473480164 0.1104528063 0.1001178778 0.0816227506 0.0654788363 0.0553286090 0.0347877869 0.0271419835 0.0065524030 0.0120712326 13 1.08233317166012 1.50680715580569 109.19462325683429 1.23130242884648 120.79274563337917 1.08160054294404 108.62865334820995 -52.88213101208034 1.08083558528334 113.14775355910102 -174.04763760141313 1.35256232396701 115.72562486443800 -116.53780811162939 1.46298135783001 126.06105167186223 180.06510471308923 1.53176979758663 104.05626113093096 173.36272413614205 1.23463786611710 118.74516517361907 51.02963799185780 1.08629758570467 109.14172404321693 -73.84318650512408 0.99422207993347 118.47589211288744 12.45540316517172 1.52741639075368 113.33889714160837 47.11262886632677 1.07683114112159 109.50103387028270 -60.50251040454366 1.08466928250796 110.27584085065489 -179.35860795754678 1.08369508081094 111.50967897766645 58.76799974446894 1.34293778996235 118.45925240896665 -127.31469332370544 1.45529689384660 123.12712565961415 178.79593134446267 1.08227737209450 110.49571062453234 120.73358479195650 0.98964825512869 119.27728656970639 1.80446071465827 1.07685671509892 108.70362164573028 1.01714561470058 1.08384211658566 110.46660001666014 smallest SVD of gmat(i,j) is 0.00655240304 Product of SVD of gmat(i,i) is 1.63011749E-14 vector of singular values 2.6651563177 2.1667059502 1.6521325605 0.7972495687 0.3270316665 7.1003839238 5.3181339091 4.5938513227 4.1728005206 3.8000900616 3.7205097544 3.3916979716 3.1939360104 3.0747173612 2.9481722106 2.7886362400 2.7353736248 2.6544258574 2.3668847855 2.0673999502 1.8849053696 1.7100466561 1.5884045503 1.4091819086 1.1534384296 0.9516404488 0.8954876129 0.8759444249 0.7148380408 0.6580863457 0.6133888835 0.5570708384 0.5112517164 0.4705507173 0.4504332827 0.4153934985 0.4111138101 0.3108613570 0.2999837620 0.2639744173 0.2314952503 0.2545578491 0.2487194705 0.2519162761 0.1977125081 0.1952145602 0.1653184803 0.1706788634 0.1473480164 0.1104528063 0.1001178778 0.0816227506 0.0654788363 0.0553286090 0.0347877869 0.0271419835 0.0065524030 0.0120712326 kette( 13) angstroem,degree in Vri2 1 ch2 1.08233317 2 cc3 1.50680716 3 cch3 109.194623 4 oc4 1.23130243 5 occ4 120.792746 6 hc5 1.08160054 7 hcc5 108.628653 8 dih5 -52.882131 9 hc6 1.08083559 10 hcc6 113.147754 11 dih6 -174.047638 12 nc7 1.35256232 13 ncc7 115.725625 14 dih7 -116.537808 15 cn8 1.46298136 16 cnc8 126.061052 17 dih8 180.065105 18 cc9 1.5317698 19 ccn9 104.056261 20 dih9 173.362724 21 oc10 1.23463787 22 occ10 118.745165 23 dih10 51.029638 24 hc11 1.08629759 25 hcn11 109.141724 26 dih11 -73.8431865 27 hn12 0.99422208 28 hnc12 118.475892 29 dih12 12.4554032 30 cc13 1.52741639 31 ccn13 113.338897 32 dih13 47.1126289 33 hc14 1.07683114 34 hcc14 109.501034 35 dih14 -60.5025104 36 hc15 1.08466928 37 hcc15 110.275841 38 dih15 -179.358608 39 hc16 1.08369508 40 hcc16 111.509679 41 dih16 58.7679997 42 nc17 1.34293779 43 ncc17 118.459252 44 dih17 -127.314693 45 cn18 1.45529689 46 cnc18 123.127126 47 dih18 178.795931 48 hc19 1.08227737 49 hcn19 110.495711 50 dih19 120.733585 51 hn20 0.989648255 52 hnc20 119.277287 53 dih20 1.80446071 54 hc21 1.07685672 55 hcn21 108.703622 56 dih21 1.01714561 57 hc22 1.08384212 58 hcn22 110.4666 Energy -492.630251 at iter 1kete( 13) iterNT= 2 Diag of Hessian 0.37856770000000 0.33122030000000 0.25579700000000 0.80987050000000 0.64441740000000 0.38043040000000 0.25786210000000 0.20283400000000 0.37971870000000 0.27338020000000 0.19502580000000 0.52703110000000 0.68707140000000 0.14444120000000 0.38495210000000 0.55275260000000 0.07154460000000 0.31725010000000 0.60419590000000 0.41302210000000 0.79335710000000 0.69573010000000 0.16699660000000 0.36189800000000 0.31091390000000 0.25621100000000 0.53205460000000 0.34218530000000 0.05030610000000 0.31744320000000 0.53497290000000 0.41515660000000 0.39434760000000 0.27389690000000 0.22238460000000 0.36997020000000 0.26584440000000 0.21728210000000 0.37268460000000 0.26138430000000 0.21085170000000 0.55319330000000 0.76137810000000 0.15157850000000 0.38685720000000 0.43941260000000 0.05625040000000 0.37372820000000 0.29787620000000 0.21050820000000 0.55049740000000 0.32037680000000 0.04352690000000 0.39391290000000 0.29303020000000 0.21759430000000 0.37029930000000 0.29962340000000 eigenvalues of H -0.000142651938 0.00429002917 0.0164528304 0.0263693357 0.0302252615 0.0588908098 0.0748820081 0.0765271324 0.0831103938 0.130626225 0.142619413 0.149022574 0.149892781 0.182083542 0.192563826 0.207571193 0.213397429 0.220317522 0.237146526 0.263037536 0.266098862 0.273894468 0.276135996 0.281150236 0.288802252 0.307898827 0.328121668 0.348220207 0.351980584 0.354975263 0.356996014 0.368080973 0.370396678 0.375122647 0.380998321 0.381606535 0.386017085 0.393451153 0.395692553 0.400283798 0.40674224 0.409392282 0.413585615 0.432479282 0.466863063 0.489798384 0.494869609 0.515637607 0.531447921 0.545734201 0.558455506 0.599484449 0.67885141 0.80099235 0.825638124 0.942148938 1.15740513 1.28256695 first 10 eigenvector componentes phi psi of H 1 0.0626601971 -0.00297269833 2 -0.703394735 0.0188515048 3 0.350047608 0.0153551813 4 0.0649848321 -0.0119854055 5 -0.0982941928 0.00363692457 6 0.0527018764 0.0105956918 7 0.31490969 0.00663167482 8 0.00155289438 0.0148407741 9 0.103854417 -0.0182574082 10 0.311004018 -0.0107366018 det of Hessian -9.71627818E-38 grad -0.00000750000000 0.00007540000000 0.00002930000000 -0.00015160000000 0.00060320000000 0.00007500000000 0.00018440000000 -0.00024070000000 0.00026070000000 -0.00036220000000 0.00083480000000 -0.00012490000000 -0.00007890000000 -0.00163490000000 -0.00057730000000 0.00108950000000 0.00161540000000 0.00006050000000 -0.00387750000000 -0.00146620000000 0.00021100000000 -0.00045650000000 0.00248880000000 0.00002900000000 -0.00076380000000 0.00020440000000 0.00011990000000 0.00044700000000 0.00013040000000 -0.00038080000000 0.00080810000000 -0.00384500000000 0.00036960000000 -0.00031630000000 -0.00023190000000 0.00003520000000 -0.00006360000000 0.00086430000000 -0.00041750000000 0.00027350000000 -0.00017500000000 0.00097570000000 -0.00363900000000 0.00648110000000 0.00014580000000 0.00233510000000 -0.00173610000000 -0.00008940000000 -0.00011280000000 0.00085180000000 0.00002020000000 0.00002020000000 0.00102140000000 0.00017460000000 -0.00023090000000 0.00062890000000 0.00100180000000 -0.00008410000000 gradcont 0.00003819354951 -0.00000534535430 -0.00012841793459 -0.00051989943846 0.00047675387279 0.00039484424177 -0.00026126444953 -0.00030157357123 -0.00012426361457 0.00008938313783 0.00004260447834 -0.00004617450299 0.00021624640332 0.00026595117207 0.00030295008865 0.00050616148607 0.00085029971665 -0.00040594030174 -0.00039409272525 -0.00065068818761 -0.00129591634477 0.00116721913098 -0.00015631988936 0.00061288044406 -0.00149807389652 -0.00150006637810 0.00036114950111 -0.00010835203754 -0.00191938226911 -0.00107220950825 0.00030347635163 -0.00208263148124 0.00061081994165 0.00031710905272 0.00082754791876 -0.00001027267730 0.00002387948049 0.00101969216723 -0.00028262468095 0.00006929305786 0.00078634077013 0.00160809054131 -0.00136401183846 -0.00117791446081 0.00000154562011 -0.00045304411653 -0.00003056268434 0.00011449203140 -0.00018580051202 0.00029660725913 -0.00023425367529 0.00036564598348 0.00072947202930 0.00036203218329 -0.00003995209813 0.00065022393371 -0.00033717812039 0.00024448212468 full gradient norm 0.00347197213 projector by dyadic product print rgeq leave out rgrad 0.00000049432127 -0.00000129128538 -0.00000064483051 0.00000205356471 0.00000105146248 0.00000061216312 -0.00000014687401 -0.00000059936803 -0.00000053815939 -0.00000110057325 0.00000352608513 0.00000314463725 0.00000930852789 -0.00000297448562 -0.00000197986267 -0.00001751025012 0.00000921891004 0.00000074583595 -0.00001217791857 0.00000028371323 -0.00000037527420 -0.00000217865745 0.00000432754636 -0.00000013184869 -0.00000190053409 0.00000061255616 0.00000039167190 0.00000148596054 -0.00000035457667 -0.00000113748827 0.00000053805499 -0.00001179070061 0.00000104823986 -0.00000086305235 -0.00000033567718 -0.00000002921237 -0.00000005192077 0.00000240376976 -0.00000098231225 0.00000101559204 -0.00000088639273 0.00000120578716 0.00000342956473 0.00002561782783 0.00000095373839 0.00000279064438 -0.00000390672735 -0.00000051398726 0.00000061096443 0.00000223399409 -0.00000026004257 -0.00000053103651 0.00000259827776 0.00000007990182 -0.00000082614385 0.00000182001988 0.00000359381730 PES reduced grad norm 3.97052383E-05 tang from rgeq is 0.00002144543794 0.00090206866960 -0.00053697336767 -0.00130819030404 -0.00218742048212 -0.00001222925240 -0.00053356746938 0.00102442827247 -0.00003377559861 0.00142570247646 0.00086748927878 0.00240287635960 -0.00215942794898 0.00030770700979 0.00556705725432 0.01167270309611 -0.00249247248321 0.00025761516549 -0.00794273681345 -0.08503586214672 -0.00026033566385 -0.00539484801539 0.14002944634267 -0.00168704039811 -0.00005549451197 -0.09386306425077 -0.00002285029477 -0.00761028608589 -0.00278015857308 -0.00169036497929 0.00809995800019 -0.08643709563349 -0.00085420005017 0.00555914922832 -0.05717678599659 -0.00031937884533 -0.00621866747922 -0.06540488073755 0.00021147805983 0.00265156499164 -0.06248764300639 0.00051353143927 0.00281053955476 0.15530069381651 -0.00009165366170 0.00047269375458 -0.01758357468149 0.00016403085013 0.00009235201214 -0.00031074235470 0.00030515328874 -0.00058243972927 -0.02282080577476 0.00020642466774 -0.00046684181570 0.00001397882436 -0.00022571664145 0.00078008790250 test: rgeq*tang gives -8.4044859E-20 2.97765168E-19 5.43523837E-20 -4.69679769E-19 3.44594179E-18 1.08009936E-19 4.21240073E-19 -2.8698535E-19 2.94529238E-19 8.41738991E-20 6.33898282E-19 -2.222138E-18 4.09070591E-18 -1.94394061E-19 -2.86403015E-19 -9.06817591E-18 -6.2807493E-19 5.07295973E-18 -1.75166413E-17 2.5181019E-17 9.06325254E-18 3.290723E-18 5.11507315E-18 -4.2744492E-18 2.77562109E-18 -1.54202348E-18 -5.74960671E-18 -5.04163275E-18 1.54726119E-18 3.53919482E-18 -1.18956248E-17 -2.84937648E-17 8.12939871E-19 4.34951418E-18 -1.94923457E-18 -2.59464721E-18 8.15385679E-18 1.06673212E-18 -3.49236978E-18 4.69213901E-18 1.02957516E-17 -3.19077311E-18 5.1211612E-18 1.48705104E-17 7.31836466E-19 -6.53062402E-19 -1.10114283E-18 -1.79062765E-18 -4.22838847E-18 6.77626358E-20 -9.05160583E-19 2.20990896E-18 5.00638823E-18 6.09863722E-19 -3.38813179E-19 4.40457133E-19 1.57886941E-18 tang * gmat * told -0.996741646 tcov is -0.00021947591450 -0.00127315189182 -0.00207638978357 -0.00151377483411 -0.00444902064914 0.04173844980050 0.08809525888265 -0.28666179037933 0.16226691732543 -0.27572594182096 0.45776290071492 -0.32880294748981 -1.25668830051527 -0.23462459670149 -0.15532101237905 1.90539304077068 1.15013840823309 -0.20476120625236 -3.01022558036887 -0.94843533284980 0.03356175025060 -0.26779393192437 1.03024890848751 0.13530236090693 -0.09206618758480 0.11546186011734 0.00169308025626 0.08643802641412 0.40209482766897 -0.09753243874120 1.18118994381128 -1.24351345117939 0.03652337624427 -0.02168487686115 -0.30853675105080 0.06566631851314 -0.15349650797254 0.06925447158467 -0.12683120014102 0.04332483698254 -0.05856286049138 -0.03515304340203 -0.72618509899101 3.84161340021440 0.00057435328886 0.45153083814529 -1.41766692486793 -0.13857161609728 0.05288556389285 0.35926840728795 -0.05752197741810 -0.10921847572138 0.50997751938061 0.10759342601324 -0.20809940244628 0.35278441602357 0.67986380389203 -0.25398663976250 detK is 3.10809536E-34 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 13 |rgnorm| 3.97052383E-05 Agmin, Agminx, AgNT = 0.000361004601 0.00039999999 0.39999999 new xstart is 1.0823331717 1.5068071558 109.1946232568 1.2313024288 120.7927456334 1.0816005429 108.6286533482 -52.8821310121 1.0808355853 113.1477535591 -174.0476376014 1.3525623240 115.7256248644 -116.5378081116 1.4629813578 126.0610516719 180.0651047131 1.5317697976 104.0562611309 173.3627241361 1.2346378661 118.7451651736 51.0296379919 1.0862975857 109.1417240432 -73.8431865051 0.9942220799 118.4758921129 12.4554031652 1.5274163908 113.3388971416 47.1126288663 1.0768311411 109.5010338703 -60.5025104045 1.0846692825 110.2758408507 -179.3586079575 1.0836950808 111.5096789777 58.7679997445 1.3429377900 118.4592524090 -127.3146933237 1.4552968938 123.1271256596 178.7959313445 1.0822773721 110.4957106245 120.7335847920 0.9896482551 119.2772865697 1.8044607147 1.0768567151 108.7036216457 1.0171456147 1.0838421166 110.4666000167 iteration 2 Ag minimum 0.000361004601 j1 in iteration= ( 2 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00265956591 tmin with gmat-norm 0.00979749792 |grad|= 0.00261080862 tmin with gmat-norm 0.00713652416 |grad|= 0.00256156764 tmin with gmat-norm 0.00459673686 |grad|= 0.00251209532 tmin with gmat-norm 0.00218975535 j1 in iteration= ( 3 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00260447431 tmin with gmat-norm 0.00787549406 |grad|= 0.00256959046 tmin with gmat-norm 0.00575787741 |grad|= 0.00253437643 tmin with gmat-norm 0.00372525059 |grad|= 0.0024986457 tmin with gmat-norm 0.0017811304 j1 in iteration= ( 4 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.0025574176 tmin with gmat-norm 0.00598887261 |grad|= 0.00253431681 tmin with gmat-norm 0.00439264024 |grad|= 0.00251074194 tmin with gmat-norm 0.00285211427 |grad|= 0.00248686355 tmin with gmat-norm 0.0013717295 j1 in iteration= ( 5 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00251860668 tmin with gmat-norm 0.00411986493 |grad|= 0.0025049164 tmin with gmat-norm 0.00303566171 |grad|= 0.00249105127 tmin with gmat-norm 0.00197634508 |grad|= 0.00247704514 tmin with gmat-norm 0.00095796574 j1 in iteration= ( 6 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00248781058 tmin with gmat-norm 0.00228344093 |grad|= 0.00248165906 tmin with gmat-norm 0.00168550761 |grad|= 0.00247541307 tmin with gmat-norm 0.00110249161 |grad|= 0.00246905613 tmin with gmat-norm 0.00056751116 j1 in iteration= ( 7 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00248247523 tmin with gmat-norm 0.00155575099 |grad|= 0.00247768413 tmin with gmat-norm 0.00109873504 |grad|= 0.00247283522 tmin with gmat-norm 0.000647496515 |grad|= 0.00246786354 tmin with gmat-norm 0.000250068525 new Ag - minimum = 0.000250068525 vri 1.0823506097 1.5076461697 109.0904730313 1.2297905794 120.6249378613 1.0815032964 108.6219599389 -52.7914217897 1.0807972936 113.3194022735 -174.0774758924 1.3550294166 115.4951452162 -116.3870530602 1.4679415661 127.4229065016 179.1154170575 1.5309144157 103.6513197122 162.2165418045 1.2337054912 118.5214639601 68.9314958777 1.0840338361 109.0354222234 -85.8524011187 0.9942360900 117.5958972969 10.9785635195 1.5271149223 114.3413496141 36.0067665595 1.0760632740 110.2335903279 -67.2540310939 1.0842446626 109.4928099654 -186.9043664734 1.0831628597 111.9929507117 51.6519829534 1.3438377267 118.4208399505 -107.4966856723 1.4548998367 123.1342626843 176.7199817722 1.0823515255 110.5578918727 120.5840419622 0.9900351708 119.1564939397 -1.2437159329 1.0769485233 108.6547594391 0.9263425704 1.0835640323 110.5403445948 vriold 1.0823505644 1.5076422737 109.0905884569 1.2297861218 120.6262660492 1.0815031958 108.6222048441 -52.7916234220 1.0807976750 113.3192167048 -174.0775512831 1.3550396323 115.4966425298 -116.3868168658 1.4679482506 127.4138739490 179.1064752656 1.5309072973 103.6535469592 162.2716057974 1.2336962589 118.5243873308 68.9968582536 1.0840260958 109.0374623572 -85.7949124095 0.9942327124 117.5937964242 10.9929278578 1.5271218019 114.3374507773 36.0657206018 1.0760647680 110.2327234081 -67.2730007380 1.0842427654 109.4940130938 -186.9250158860 1.0831666201 111.9921681234 51.6325528640 1.3438484549 118.4176138051 -107.4259984656 1.4548972585 123.1346132750 176.7159133318 1.0823519902 110.5580661711 120.5838210010 0.9900356384 119.1558848812 -1.2523021831 1.0769491062 108.6547925311 0.9263404785 1.0835642737 110.5407303525 vridir -0.0000058000 0.0000566000 0.0000220000 -0.0001133000 0.0004462000 0.0000549000 0.0001362000 -0.0001773000 0.0001928000 -0.0002667000 0.0006138000 -0.0000947000 -0.0000632000 -0.0012054000 -0.0004253000 0.0008129000 0.0011874000 0.0000444000 -0.0028505000 -0.0010826000 0.0001558000 -0.0003340000 0.0018368000 0.0000215000 -0.0005630000 0.0001507000 0.0000883000 0.0003285000 0.0000946000 -0.0002803000 0.0005956000 -0.0028303000 0.0002725000 -0.0002332000 -0.0001711000 0.0000260000 -0.0000464000 0.0006369000 -0.0003078000 0.0002011000 -0.0001279000 0.0007196000 -0.0026902000 0.0047671000 0.0001070000 0.0017220000 -0.0012788000 -0.0000656000 -0.0000836000 0.0006272000 0.0000152000 0.0000150000 0.0007526000 0.0001288000 -0.0001699000 0.0004630000 0.0007371000 -0.0000630000 j1 in iteration= ( 8 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00245126055 tmin with gmat-norm 0.00226824163 |grad|= 0.00245424844 tmin with gmat-norm 0.00174945505 |grad|= 0.00245709001 tmin with gmat-norm 0.00123090679 |grad|= 0.00246002528 tmin with gmat-norm 0.000729551984 j1 in iteration= ( 9 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00245151875 tmin with gmat-norm 0.00422756895 |grad|= 0.00245470325 tmin with gmat-norm 0.00323009331 |grad|= 0.00245756384 tmin with gmat-norm 0.00222243257 |grad|= 0.00246029275 tmin with gmat-norm 0.0012045003 j1 in iteration= ( 10 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00246240167 tmin with gmat-norm 0.00626101844 |grad|= 0.00246299641 tmin with gmat-norm 0.00479100296 |grad|= 0.00246314382 tmin with gmat-norm 0.00327610108 |grad|= 0.00246313486 tmin with gmat-norm 0.00173296661 j1 in iteration= ( 11 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00248495683 tmin with gmat-norm 0.00835864663 |grad|= 0.00247971805 tmin with gmat-norm 0.00641840036 |grad|= 0.00247417069 tmin with gmat-norm 0.00439438754 |grad|= 0.00246838044 tmin with gmat-norm 0.0023001573 j1 in iteration= ( 12 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00252015542 tmin with gmat-norm 0.0105400618 |grad|= 0.00250507098 tmin with gmat-norm 0.00811316286 |grad|= 0.00249030585 tmin with gmat-norm 0.00556503494 |grad|= 0.0024760663 tmin with gmat-norm 0.0029017043 j1 in iteration= ( 13 2) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00256906349 tmin with gmat-norm 0.0127569207 |grad|= 0.0025396656 tmin with gmat-norm 0.00985219423 |grad|= 0.0025115071 tmin with gmat-norm 0.0067780558 |grad|= 0.00248559077 tmin with gmat-norm 0.00353093277 smallest SVD of gmat(i,j) is 0.00655240304 Product of SVD of gmat(i,i) is 1.63011749E-14 vector of singular values 2.6651563177 2.1667059502 1.6521325605 0.7972495687 0.3270316665 7.1003839238 5.3181339091 4.5938513227 4.1728005206 3.8000900616 3.7205097544 3.3916979716 3.1939360104 3.0747173612 2.9481722106 2.7886362400 2.7353736248 2.6544258574 2.3668847855 2.0673999502 1.8849053696 1.7100466561 1.5884045503 1.4091819086 1.1534384296 0.9516404488 0.8954876129 0.8759444249 0.7148380408 0.6580863457 0.6133888835 0.5570708384 0.5112517164 0.4705507173 0.4504332827 0.4153934985 0.4111138101 0.3108613570 0.2999837620 0.2639744173 0.2314952503 0.2545578491 0.2487194705 0.2519162761 0.1977125081 0.1952145602 0.1653184803 0.1706788634 0.1473480164 0.1104528063 0.1001178778 0.0816227506 0.0654788363 0.0553286090 0.0347877869 0.0271419835 0.0065524030 0.0120712326 r_selected = grad_vri -0.00000580000000 0.00005660000000 0.00002200000000 -0.00011330000000 0.00044620000000 0.00005490000000 0.00013620000000 -0.00017730000000 0.00019280000000 -0.00026670000000 0.00061380000000 -0.00009470000000 -0.00006320000000 -0.00120540000000 -0.00042530000000 0.00081290000000 0.00118740000000 0.00004440000000 -0.00285050000000 -0.00108260000000 0.00015580000000 -0.00033400000000 0.00183680000000 0.00002150000000 -0.00056300000000 0.00015070000000 0.00008830000000 0.00032850000000 0.00009460000000 -0.00028030000000 0.00059560000000 -0.00283030000000 0.00027250000000 -0.00023320000000 -0.00017110000000 0.00002600000000 -0.00004640000000 0.00063690000000 -0.00030780000000 0.00020110000000 -0.00012790000000 0.00071960000000 -0.00269020000000 0.00476710000000 0.00010700000000 0.00172200000000 -0.00127880000000 -0.00006560000000 -0.00008360000000 0.00062720000000 0.00001520000000 0.00001500000000 0.00075260000000 0.00012880000000 -0.00016990000000 0.00046300000000 0.00073710000000 -0.00006300000000 Energy -492.630251 at iter 2kete( 1) iterNT= 1 Diag of Hessian 0.37856770000000 0.33122030000000 0.25579700000000 0.80987050000000 0.64441740000000 0.38043040000000 0.25786210000000 0.20283400000000 0.37971870000000 0.27338020000000 0.19502580000000 0.52703110000000 0.68707140000000 0.14444120000000 0.38495210000000 0.55275260000000 0.07154460000000 0.31725010000000 0.60419590000000 0.41302210000000 0.79335710000000 0.69573010000000 0.16699660000000 0.36189800000000 0.31091390000000 0.25621100000000 0.53205460000000 0.34218530000000 0.05030610000000 0.31744320000000 0.53497290000000 0.41515660000000 0.39434760000000 0.27389690000000 0.22238460000000 0.36997020000000 0.26584440000000 0.21728210000000 0.37268460000000 0.26138430000000 0.21085170000000 0.55319330000000 0.76137810000000 0.15157850000000 0.38685720000000 0.43941260000000 0.05625040000000 0.37372820000000 0.29787620000000 0.21050820000000 0.55049740000000 0.32037680000000 0.04352690000000 0.39391290000000 0.29303020000000 0.21759430000000 0.37029930000000 0.29962340000000 eigenvalues of H -0.000142651938 0.00429002917 0.0164528304 0.0263693357 0.0302252615 0.0588908098 0.0748820081 0.0765271324 0.0831103938 0.130626225 0.142619413 0.149022574 0.149892781 0.182083542 0.192563826 0.207571193 0.213397429 0.220317522 0.237146526 0.263037536 0.266098862 0.273894468 0.276135996 0.281150236 0.288802252 0.307898827 0.328121668 0.348220207 0.351980584 0.354975263 0.356996014 0.368080973 0.370396678 0.375122647 0.380998321 0.381606535 0.386017085 0.393451153 0.395692553 0.400283798 0.40674224 0.409392282 0.413585615 0.432479282 0.466863063 0.489798384 0.494869609 0.515637607 0.531447921 0.545734201 0.558455506 0.599484449 0.67885141 0.80099235 0.825638124 0.942148938 1.15740513 1.28256695 first 10 eigenvector componentes phi psi of H 1 0.0626601971 -0.00297269833 2 -0.703394735 0.0188515048 3 0.350047608 0.0153551813 4 0.0649848321 -0.0119854055 5 -0.0982941928 0.00363692457 6 0.0527018764 0.0105956918 7 0.31490969 0.00663167482 8 0.00155289438 0.0148407741 9 0.103854417 -0.0182574082 10 0.311004018 -0.0107366018 det of Hessian -9.71627818E-38 grad -0.00000750000000 0.00007540000000 0.00002930000000 -0.00015160000000 0.00060320000000 0.00007500000000 0.00018440000000 -0.00024070000000 0.00026070000000 -0.00036220000000 0.00083480000000 -0.00012490000000 -0.00007890000000 -0.00163490000000 -0.00057730000000 0.00108950000000 0.00161540000000 0.00006050000000 -0.00387750000000 -0.00146620000000 0.00021100000000 -0.00045650000000 0.00248880000000 0.00002900000000 -0.00076380000000 0.00020440000000 0.00011990000000 0.00044700000000 0.00013040000000 -0.00038080000000 0.00080810000000 -0.00384500000000 0.00036960000000 -0.00031630000000 -0.00023190000000 0.00003520000000 -0.00006360000000 0.00086430000000 -0.00041750000000 0.00027350000000 -0.00017500000000 0.00097570000000 -0.00363900000000 0.00648110000000 0.00014580000000 0.00233510000000 -0.00173610000000 -0.00008940000000 -0.00011280000000 0.00085180000000 0.00002020000000 0.00002020000000 0.00102140000000 0.00017460000000 -0.00023090000000 0.00062890000000 0.00100180000000 -0.00008410000000 gradcont 0.00003819354951 -0.00000534535430 -0.00012841793459 -0.00051989943846 0.00047675387279 0.00039484424177 -0.00026126444953 -0.00030157357123 -0.00012426361457 0.00008938313783 0.00004260447834 -0.00004617450299 0.00021624640332 0.00026595117207 0.00030295008865 0.00050616148607 0.00085029971665 -0.00040594030174 -0.00039409272525 -0.00065068818761 -0.00129591634477 0.00116721913098 -0.00015631988936 0.00061288044406 -0.00149807389652 -0.00150006637810 0.00036114950111 -0.00010835203754 -0.00191938226911 -0.00107220950825 0.00030347635163 -0.00208263148124 0.00061081994165 0.00031710905272 0.00082754791876 -0.00001027267730 0.00002387948049 0.00101969216723 -0.00028262468095 0.00006929305786 0.00078634077013 0.00160809054131 -0.00136401183846 -0.00117791446081 0.00000154562011 -0.00045304411653 -0.00003056268434 0.00011449203140 -0.00018580051202 0.00029660725913 -0.00023425367529 0.00036564598348 0.00072947202930 0.00036203218329 -0.00003995209813 0.00065022393371 -0.00033717812039 0.00024448212468 full gradient norm 0.00347197213 projector by dyadic product rsel -0.00000580000000 0.00005660000000 0.00002200000000 -0.00011330000000 0.00044620000000 0.00005490000000 0.00013620000000 -0.00017730000000 0.00019280000000 -0.00026670000000 0.00061380000000 -0.00009470000000 -0.00006320000000 -0.00120540000000 -0.00042530000000 0.00081290000000 0.00118740000000 0.00004440000000 -0.00285050000000 -0.00108260000000 0.00015580000000 -0.00033400000000 0.00183680000000 0.00002150000000 -0.00056300000000 0.00015070000000 0.00008830000000 0.00032850000000 0.00009460000000 -0.00028030000000 0.00059560000000 -0.00283030000000 0.00027250000000 -0.00023320000000 -0.00017110000000 0.00002600000000 -0.00004640000000 0.00063690000000 -0.00030780000000 0.00020110000000 -0.00012790000000 0.00071960000000 -0.00269020000000 0.00476710000000 0.00010700000000 0.00172200000000 -0.00127880000000 -0.00006560000000 -0.00008360000000 0.00062720000000 0.00001520000000 0.00001500000000 0.00075260000000 0.00012880000000 -0.00016990000000 0.00046300000000 0.00073710000000 -0.00006300000000 Proj * rsel 3.01093743E-21 -4.58588932E-20 -9.87984524E-21 1.34731178E-20 -5.2727801E-20 -2.59271491E-20 -8.0229902E-20 1.6210093E-19 -1.29860739E-19 1.87458979E-19 -5.71747239E-21 3.35901503E-20 3.13534539E-20 2.67238895E-19 2.68191807E-19 -1.38913403E-19 -4.64174055E-19 -2.20757962E-20 1.37049931E-18 2.86932411E-19 -3.23460707E-20 8.90443386E-20 -1.01855712E-18 -1.28643129E-20 3.89423398E-19 -9.95793109E-20 -4.86779247E-20 -1.09373129E-19 -3.77459057E-20 2.35792797E-19 -3.098023E-19 1.1028369E-18 -6.78155753E-20 1.47913128E-19 7.1944861E-20 -1.34003259E-20 2.06993676E-20 -2.68932961E-19 2.07311314E-19 -1.26843184E-19 7.48300669E-20 -3.97893727E-19 1.81095644E-18 -1.88718941E-18 -3.33254525E-20 -8.43221299E-19 7.13201742E-19 4.50118602E-20 1.47171975E-20 -5.16266581E-19 -6.17076737E-21 -2.84881003E-21 -2.29122412E-19 -3.63694772E-20 3.76929662E-20 -3.27272355E-19 -1.20702195E-19 0. Proj * grad 3.50445888E-07 -1.20952367E-06 -4.7755337E-07 1.75439985E-06 -7.42923346E-07 6.91469091E-07 4.98741377E-08 -7.19990342E-07 -2.59649532E-07 -1.21484165E-06 4.00626098E-06 3.27883201E-06 6.64278968E-06 -3.36078036E-06 -1.64575236E-06 -1.0780597E-05 8.22423312E-06 4.03483199E-07 -1.92765509E-05 -8.73669174E-07 1.20781135E-07 -4.42259884E-06 2.64499865E-06 -1.00790793E-07 -1.76533876E-06 4.23759417E-07 3.83728975E-07 2.36698718E-06 2.35652051E-06 -1.40689957E-06 1.94041877E-06 -1.4117759E-05 7.6439576E-07 -6.5793428E-07 -3.11846292E-07 8.34601747E-09 -7.96432893E-07 2.23982994E-06 -8.84957853E-07 1.3060917E-06 -1.88413291E-06 1.70329978E-06 2.25336707E-06 2.87102423E-05 9.7280861E-07 4.32968623E-06 -5.21203412E-06 -6.08749952E-07 3.54702805E-07 2.86902393E-06 -3.73582328E-07 -1.02877298E-07 2.73696972E-06 2.65960271E-07 -9.36076476E-07 2.21785408E-06 4.1166096E-06 0. print rgeq leave out rgrad 0.00000035044589 -0.00000120952367 -0.00000047755337 0.00000175439985 -0.00000074292335 0.00000069146909 0.00000004987414 -0.00000071999034 -0.00000025964953 -0.00000121484165 0.00000400626098 0.00000327883201 0.00000664278968 -0.00000336078036 -0.00000164575236 -0.00001078059702 0.00000822423312 0.00000040348320 -0.00001927655088 -0.00000087366917 0.00000012078114 -0.00000442259884 0.00000264499865 -0.00000010079079 -0.00000176533876 0.00000042375942 0.00000038372897 0.00000236698718 0.00000235652051 -0.00000140689957 0.00000194041877 -0.00001411775897 0.00000076439576 -0.00000065793428 -0.00000031184629 0.00000000834602 -0.00000079643289 0.00000223982994 -0.00000088495785 0.00000130609170 -0.00000188413291 0.00000170329978 0.00000225336707 0.00002871024230 0.00000097280861 0.00000432968623 -0.00000521203412 -0.00000060874995 0.00000035470281 0.00000286902393 -0.00000037358233 -0.00000010287730 0.00000273696972 0.00000026596027 -0.00000093607648 0.00000221785408 0.00000411660960 PES reduced grad norm 4.27390107E-05 tang from rgeq is 0.00002144375930 0.00090208248275 -0.00053696460276 -0.00130818901790 -0.00218746003911 -0.00001222741885 -0.00053357950489 0.00102443719894 -0.00003377541449 0.00142570795927 0.00086751009004 0.00240286924254 -0.00215948039482 0.00030768188892 0.00556706178176 0.01167294417391 -0.00249234223502 0.00025763670395 -0.00794286450275 -0.08503694519042 -0.00026031662569 -0.00539489698103 0.14002869895142 -0.00168702640253 -0.00005545924634 -0.09386419753022 -0.00002283546841 -0.00761029917427 -0.00278007005919 -0.00169037897627 0.00810005756070 -0.08643814675102 -0.00085421218253 0.00555919212565 -0.05717682314424 -0.00031937903505 -0.00621870340485 -0.06540494946846 0.00021147851019 0.00265156592669 -0.06248769596189 0.00051350950979 0.00281058585633 0.15529997008730 -0.00009164832059 0.00047269539651 -0.01758365563026 0.00016402906685 0.00009234632595 -0.00031072776209 0.00030515321703 -0.00058243344384 -0.02282079164751 0.00020642437203 -0.00046683952196 0.00001398945270 -0.00022571563808 0.00078008157032 test: rgeq*tang gives 7.47308053E-20 5.287537E-19 -8.26346814E-19 5.60365234E-19 1.12549503E-19 9.69455678E-20 9.00912184E-19 -7.6627365E-19 1.97146918E-19 -6.80432154E-19 1.91980017E-18 -9.27606956E-19 -4.65616658E-19 -1.5399059E-18 -8.27127673E-19 -3.97279628E-18 3.73245068E-18 7.96713896E-19 2.14299336E-19 2.34225786E-17 5.76151811E-18 4.98902406E-19 -1.85098934E-17 -3.84988386E-18 -8.05200108E-18 -9.60641241E-18 -4.95264135E-18 -4.62101471E-18 -1.62668045E-18 1.46491701E-18 7.46913653E-18 -1.25966505E-17 -1.14682967E-18 -3.67543478E-18 1.0252275E-17 4.40629186E-19 3.67985523E-18 -2.1319184E-17 -3.93875614E-18 1.62034756E-18 4.79995042E-18 -8.5635031E-18 -1.25072885E-17 2.95275685E-17 -1.76860479E-18 -1.59665711E-18 -1.62460919E-18 2.11419424E-18 -4.8179234E-18 6.4374504E-19 -1.27880799E-18 4.47656913E-19 -3.78750782E-18 -3.84552958E-19 9.48676901E-20 8.60585474E-19 2.67069488E-18 tang * gmat * told 1. tcov is -0.00021947406749 -0.00127315890783 -0.00207639274588 -0.00151378477745 -0.00444908022462 0.04173797560285 0.08809710166425 -0.28666187404270 0.16226776262957 -0.27572801488434 0.45776402774628 -0.32880458804653 -1.25669634729759 -0.23462602539355 -0.15532189657984 1.90540485592594 1.15013377547034 -0.20476182018932 -3.01024019495430 -0.94844434678804 0.03356159792823 -0.26779448786636 1.03024567286977 0.13530257921795 -0.09206476531343 0.11546198507992 0.00169295545562 0.08643831563127 0.40209930599232 -0.09753176556609 1.18118772643492 -1.24351477750558 0.03652355385342 -0.02168449130612 -0.30853726807845 0.06566628113759 -0.15349591255865 0.06925378777051 -0.12683117479155 0.04332484008091 -0.05856396081468 -0.03515343720912 -0.72618274705108 3.84160689605412 0.00057426784058 0.45152867706723 -1.41767548948129 -0.13857166951596 0.05288624857393 0.35926639395985 -0.05752192717690 -0.10921832091629 0.50997499800252 0.10759346272538 -0.20809973844563 0.35278213069300 0.67986499841220 -0.25398789342161 detK is 3.10138878E-34 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 1 |rgnorm| 4.27390107E-05 pred-step length 0.351111 pred-step by tangent would be 0.00000752913977 0.00031673108260 -0.00018853417864 -0.00045931955426 -0.00076804128179 -0.00000429318126 -0.00018734563354 0.00035969116936 -0.00001185891956 0.00050058174729 0.00030459233522 0.00084367382262 -0.00075821732090 0.00010803049570 0.00195465662925 0.00409849910185 -0.00087508877448 0.00009045908076 -0.00278882709842 -0.02985740686275 -0.00009140003076 -0.00189420767390 0.04916561651753 -0.00059233352722 -0.00001947235144 -0.03295675225903 -0.00000801778415 -0.00267205975338 -0.00097611317855 -0.00059351065274 0.00284401931020 -0.03034938414390 -0.00029992329362 0.00195189350643 -0.02007541155100 -0.00011213749238 -0.00218345517118 -0.02296439721282 0.00007425243119 0.00093099396409 -0.02194011741687 0.00018029883749 0.00098682761060 0.05452752779732 -0.00003217873349 0.00016596855336 -0.00617381491199 0.00005759240969 0.00003242381085 -0.00010909993528 0.00010714265119 -0.00020449878890 -0.00801263097615 0.00007247786769 -0.00016391249140 0.00000491185073 -0.00007925124340 0.00027389522024 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.00807196811 Ag is ... 0.00000683498771 0.00028759761950 -0.00017118683362 -0.00041704691903 -0.00069734350868 -0.00000390057855 -0.00017008899933 0.00032657838927 -0.00001076287714 0.00045450877992 0.00027653542659 0.00076600087147 -0.00068849056157 0.00009810702437 0.00177473931017 0.00372147917670 -0.00079452919374 0.00008213875347 -0.00253212820868 -0.02710997628200 -0.00008298961207 -0.00171982573356 0.04464007727404 -0.00053780541283 -0.00001769249128 -0.02992407656652 -0.00000727507309 -0.00242616563619 -0.00088661343839 -0.00053887861477 0.00258228894380 -0.02755670156738 -0.00027231928685 0.00177224563959 -0.01822743724486 -0.00010181715025 -0.00198249601539 -0.02085051932281 0.00006741359456 0.00084531317713 -0.01992051657755 0.00016370606607 0.00089594494106 0.04950832207571 -0.00002921739744 0.00015070728183 -0.00560549527406 0.00005229246471 0.00002943515804 -0.00009905505585 0.00009728042720 -0.00018568046208 -0.00727496367090 0.00006580915138 -0.00014882010106 0.00000446113294 -0.00007196038534 0.00024867593120 tang*gmat*Ag 0.318794166 pred-step length set to 0.351111 pred-step by Branin used 0.00000752786478 0.00031675199442 -0.00018854040260 -0.00045932384141 -0.00076803468525 -0.00000429598839 -0.00018733127854 0.00035968432672 -0.00001185393261 0.00050058328985 0.00030456840377 0.00084365198915 -0.00075828429629 0.00010805233955 0.00195464836270 0.00409873333954 -0.00087507228738 0.00009046533148 -0.00278881536511 -0.02985817153482 -0.00009140244340 -0.00189416808147 0.04916533569456 -0.00059232387744 -0.00001948601629 -0.03295754307751 -0.00000801256253 -0.00267211114402 -0.00097649130539 -0.00059350587212 0.00284406099934 -0.03035018230094 -0.00029992486509 0.00195190190350 -0.02007519085358 -0.00011213856869 -0.00218346580162 -0.02296418027278 0.00007424745228 0.00093100434987 -0.02193990119533 0.00018030129393 0.00098676876208 0.05452708469978 -0.00003217922640 0.00016598479562 -0.00617373610694 0.00005759346173 0.00003241906186 -0.00010909647497 0.00010714194849 -0.00020450328063 -0.00801244202267 0.00007248036332 -0.00016390630737 0.00000491336736 -0.00007925516079 0.00027388473280 along NT |Ag| = 0.318794166 at node 1 ketten-point nach predictor phi & psi is { 171.651977, -124.190521 }, smallest SVD of gmat(i,j) is 0.00660060415 Product of SVD of gmat(i,i) is 1.61784559E-14 vector of singular values 2.6645446356 2.1667272098 1.6527560714 0.7970456720 0.3269753762 7.1358954337 5.3207108637 4.5768749595 4.1756554372 3.7210028032 3.8014304827 3.3932137801 3.1892411742 3.0741482868 2.9440890490 2.7897069184 2.7360926772 2.6598641039 2.3655479474 2.0678995689 1.8834441583 1.7117636764 1.5826432926 1.4145998260 1.1528121432 0.9468243971 0.8941833740 0.8772261608 0.7134265066 0.6579382336 0.6152883748 0.5568247515 0.5103851009 0.4703682933 0.4502717675 0.4151063259 0.4115287447 0.3108154500 0.2996262863 0.2641395037 0.2319416921 0.2547383852 0.2486342044 0.2513230731 0.1976725283 0.1954614958 0.1645767899 0.1701986518 0.1467189450 0.1116549802 0.0998548292 0.0824466135 0.0662683433 0.0550543018 0.0346754975 0.0269938613 0.0066006042 0.0118830744 2 1.08233715523354 1.50697477369791 109.18382068741387 1.23105936520206 120.74874048705405 1.08159826960549 108.61792005649563 -52.86152261804240 1.08082931245402 113.17643486912641 -174.03018711716865 1.35300876525445 115.68217837425310 -116.53161716855865 1.46401571292281 126.29589179538667 180.01496676386495 1.53181766976565 103.89647377943118 171.65197690996706 1.23458949803994 118.63663733602182 53.84660424732104 1.08598414149092 109.14060757671514 -75.73151464121378 0.99421783986911 118.32279142075930 12.39945433420839 1.52710232105544 113.50184983481046 45.37369149955995 1.07667242776036 109.61286961224296 -61.65273412228362 1.08460994134879 110.15073747454164 -180.67435857734716 1.08373437086017 111.56302159803528 57.51093599330498 1.34303320127273 118.51579009482727 -124.19052147705446 1.45527986533787 123.13663588794044 178.44220231896728 1.08230784923381 110.49756809996684 120.72733402433249 0.98970495219103 119.26556939473900 1.34538159960990 1.07689507004519 108.69423050600940 1.01742712991560 1.08380017657192 110.48229245604449 smallest SVD of gmat(i,j) is 0.00660060415 Product of SVD of gmat(i,i) is 1.61784559E-14 vector of singular values 2.6645446356 2.1667272098 1.6527560714 0.7970456720 0.3269753762 7.1358954337 5.3207108637 4.5768749595 4.1756554372 3.7210028032 3.8014304827 3.3932137801 3.1892411742 3.0741482868 2.9440890490 2.7897069184 2.7360926772 2.6598641039 2.3655479474 2.0678995689 1.8834441583 1.7117636764 1.5826432926 1.4145998260 1.1528121432 0.9468243971 0.8941833740 0.8772261608 0.7134265066 0.6579382336 0.6152883748 0.5568247515 0.5103851009 0.4703682933 0.4502717675 0.4151063259 0.4115287447 0.3108154500 0.2996262863 0.2641395037 0.2319416921 0.2547383852 0.2486342044 0.2513230731 0.1976725283 0.1954614958 0.1645767899 0.1701986518 0.1467189450 0.1116549802 0.0998548292 0.0824466135 0.0662683433 0.0550543018 0.0346754975 0.0269938613 0.0066006042 0.0118830744 kette( 2) angstroem,degree in Vri2 1 ch2 1.08233716 2 cc3 1.50697477 3 cch3 109.183821 4 oc4 1.23105937 5 occ4 120.74874 6 hc5 1.08159827 7 hcc5 108.61792 8 dih5 -52.8615226 9 hc6 1.08082931 10 hcc6 113.176435 11 dih6 -174.030187 12 nc7 1.35300877 13 ncc7 115.682178 14 dih7 -116.531617 15 cn8 1.46401571 16 cnc8 126.295892 17 dih8 180.014967 18 cc9 1.53181767 19 ccn9 103.896474 20 dih9 171.651977 21 oc10 1.2345895 22 occ10 118.636637 23 dih10 53.8466042 24 hc11 1.08598414 25 hcn11 109.140608 26 dih11 -75.7315146 27 hn12 0.99421784 28 hnc12 118.322791 29 dih12 12.3994543 30 cc13 1.52710232 31 ccn13 113.50185 32 dih13 45.3736915 33 hc14 1.07667243 34 hcc14 109.61287 35 dih14 -61.6527341 36 hc15 1.08460994 37 hcc15 110.150737 38 dih15 -180.674359 39 hc16 1.08373437 40 hcc16 111.563022 41 dih16 57.510936 42 nc17 1.3430332 43 ncc17 118.51579 44 dih17 -124.190521 45 cn18 1.45527987 46 cnc18 123.136636 47 dih18 178.442202 48 hc19 1.08230785 49 hcn19 110.497568 50 dih19 120.727334 51 hn20 0.989704952 52 hnc20 119.265569 53 dih20 1.3453816 54 hc21 1.07689507 55 hcn21 108.694231 56 dih21 1.01742713 57 hc22 1.08380018 58 hcn22 110.482292 Energy -492.629627 at iter 2kete( 2) iterNT= 1 Diag of Hessian 0.37856410000000 0.33099000000000 0.25583660000000 0.81082620000000 0.64542060000000 0.38044440000000 0.25788670000000 0.20287290000000 0.37971740000000 0.27338980000000 0.19489530000000 0.52581720000000 0.68852700000000 0.14326070000000 0.38338160000000 0.55717580000000 0.06975050000000 0.31644640000000 0.58849720000000 0.41863630000000 0.79397030000000 0.69012540000000 0.16665990000000 0.36253290000000 0.31127030000000 0.25750450000000 0.53203330000000 0.34248970000000 0.05025730000000 0.31774210000000 0.53345620000000 0.41583760000000 0.39474150000000 0.27408250000000 0.22078740000000 0.37020950000000 0.26649120000000 0.21721590000000 0.37252690000000 0.26108240000000 0.21107840000000 0.55271130000000 0.75867630000000 0.15141750000000 0.38684580000000 0.43886580000000 0.05613650000000 0.37365730000000 0.29789690000000 0.21053160000000 0.55026840000000 0.32030920000000 0.04355450000000 0.39381130000000 0.29306980000000 0.21765840000000 0.37038340000000 0.29947920000000 eigenvalues of H -0.000558361803 0.00372018503 0.0162556531 0.0262543135 0.0302452604 0.0587029318 0.074030156 0.0764331384 0.0831381918 0.130045738 0.14252617 0.14878594 0.149456087 0.18204642 0.192232169 0.20739521 0.213529088 0.220476319 0.237892051 0.262880359 0.26607763 0.273743122 0.276130962 0.281310262 0.289476833 0.30722044 0.327347888 0.34807623 0.351487978 0.354990091 0.356961655 0.367564884 0.369602044 0.375149142 0.380945975 0.381610433 0.38553339 0.393390441 0.395671831 0.40027525 0.406725592 0.409425132 0.413591411 0.431644914 0.466587302 0.489741534 0.494714502 0.514796348 0.531176007 0.545699806 0.56088204 0.598786347 0.678571549 0.799007922 0.827266437 0.933789247 1.15950065 1.27974487 first 10 eigenvector componentes phi psi of H 1 0.06215381 -0.00351142465 2 -0.700733132 0.021827187 3 0.347508258 0.0167243555 4 0.064285739 -0.0119980209 5 -0.0966008675 0.00436050606 6 0.0522828532 0.00979033406 7 0.308553725 0.00815917804 8 -2.1742644E-05 0.0144617131 9 0.103222947 -0.0194147803 10 0.312785978 -0.00837028231 det of Hessian -3.10200695E-37 grad -0.00000200000000 0.00007890000000 0.00002110000000 -0.00013570000000 0.00051610000000 0.00007650000000 0.00018560000000 -0.00023550000000 0.00025320000000 -0.00034740000000 0.00084160000000 -0.00007750000000 -0.00007760000000 -0.00160650000000 -0.00055600000000 0.00107850000000 0.00158150000000 0.00008740000000 -0.00407170000000 -0.00134850000000 0.00025230000000 -0.00056510000000 0.00248250000000 0.00004070000000 -0.00074340000000 0.00021930000000 0.00011710000000 0.00044740000000 0.00012990000000 -0.00037120000000 0.00077610000000 -0.00385900000000 0.00036410000000 -0.00031580000000 -0.00020410000000 0.00003280000000 -0.00005790000000 0.00086520000000 -0.00040040000000 0.00026240000000 -0.00020440000000 0.00106610000000 -0.00362610000000 0.00627370000000 0.00016060000000 0.00238440000000 -0.00168700000000 -0.00007210000000 -0.00011310000000 0.00085810000000 0.00002200000000 0.00007200000000 0.00102360000000 0.00018510000000 -0.00024770000000 0.00061110000000 0.00096730000000 -0.00003880000000 gradcont 0.00003810972335 0.00002743346685 -0.00012206972572 -0.00046470001226 0.00040565971202 0.00040743332696 -0.00026600555423 -0.00027646381039 -0.00013051748318 0.00011312868926 0.00006959725847 0.00003810256391 0.00018612624747 0.00024618244028 0.00031274684611 0.00046603816656 0.00087045025898 -0.00040608449057 -0.00040833000608 -0.00065053963177 -0.00122190098925 0.00113846235511 -0.00007204368239 0.00064219305944 -0.00150239949653 -0.00149895163684 0.00032380018716 -0.00011059195668 -0.00188301288442 -0.00109330258315 0.00030913608949 -0.00209529776525 0.00057462868662 0.00033072090131 0.00085208263663 -0.00001819376314 0.00001761051615 0.00100315890765 -0.00023871853856 0.00004928858975 0.00079744621162 0.00160562779273 -0.00134244100347 -0.00129463051348 -0.00002347495459 -0.00042731547252 -0.00000675888162 0.00012658777610 -0.00020925559367 0.00036447723190 -0.00023198862094 0.00034464583795 0.00091798739559 0.00042110011971 -0.00006744248545 0.00077673949721 -0.00038433537693 0.00028822182592 full gradient norm 0.00345296761 projector by dyadic product print rgeq leave out rgrad 0.00000587622452 0.00000203891246 -0.00000877533438 0.00001815797206 -0.00008982610002 0.00000194746102 0.00000064452079 0.00000526803571 -0.00000861656675 0.00001477053087 0.00000807817079 0.00005109973481 0.00000822368786 0.00003039673009 0.00002154453236 -0.00002539360535 -0.00003095327468 0.00002710614334 -0.00020080724315 0.00012163804545 0.00004072831380 -0.00011153810532 -0.00001181882680 0.00001150365049 0.00002113696618 0.00001465395950 -0.00000280872844 0.00000130693891 0.00000143606217 0.00000943891940 -0.00003270677986 -0.00001553823199 -0.00000594675539 0.00000087854443 0.00002824862329 -0.00000250721336 0.00000510979615 0.00000030906969 0.00001758308737 -0.00001068771563 -0.00003071566967 0.00008890497182 0.00002711020680 -0.00019987756927 0.00001529723733 0.00004597609988 0.00004957170934 0.00001698281524 0.00000042627064 0.00000638137622 0.00000135885988 0.00005163045383 0.00000159197025 0.00001019349690 -0.00001698094040 -0.00001763999173 -0.00003365949871 PES reduced grad norm 0.00038384536 tang from rgeq is 0.00003301476980 0.00088031956939 -0.00065212532378 -0.00129639258883 -0.00212677152662 -0.00002010859178 -0.00046442294489 0.00106231884528 -0.00004575339750 0.00149732011930 0.00072269425813 0.00235096474668 -0.00203991133763 0.00045751556089 0.00527186672835 0.01192506037905 -0.00342411027764 -0.00000079469740 -0.00725017394235 -0.09046550971098 -0.00040075942801 -0.00441656520403 0.13785907560544 -0.00178855457876 -0.00032888555054 -0.09895923848179 0.00002859097044 -0.00721889892862 -0.00648967844416 -0.00124118040330 0.00856346476882 -0.09127307358255 -0.00085687743192 0.00589827647947 -0.05725155842858 -0.00036156187172 -0.00628024793705 -0.06515489021883 0.00001093397869 0.00311105547609 -0.06207084410826 0.00071301809463 0.00176238253740 0.15320159654363 -0.00013136121508 0.00051153838195 -0.01753144088468 0.00016960854638 0.00017142153103 -0.00055913670230 0.00034977337532 -0.00070445789360 -0.02339338901442 0.00020710390548 -0.00051524121217 -0.00016600707932 -0.00026227459365 0.00088750737438 test: rgeq*tang gives 2.3438659E-19 4.39782153E-19 -6.2363297E-19 -2.76344499E-19 1.34657063E-18 1.47489612E-19 -1.39217806E-19 -2.94449828E-19 -3.45457094E-19 5.17484191E-19 -1.41878019E-19 2.78324439E-18 -2.41637986E-18 3.4398008E-18 3.26086509E-18 1.06853206E-17 -1.55345843E-18 7.48321845E-18 2.90617004E-18 -1.34737531E-17 -3.59057266E-18 -3.19670234E-18 1.08066052E-17 2.87925028E-18 -3.2547241E-18 2.93293628E-17 1.13764664E-17 1.15369858E-18 1.61822667E-18 -3.22605733E-18 1.29159819E-17 -1.32183727E-17 1.26705541E-18 7.60423828E-19 -4.3542258E-18 -5.5661976E-19 -6.48014615E-18 -5.30962603E-18 -4.44480539E-19 -1.50054534E-18 -1.25862479E-17 1.28749008E-18 5.58364119E-18 3.25260652E-18 -7.45388994E-19 -4.98902406E-18 -6.1494592E-18 9.58841296E-19 -7.44033741E-18 4.94667241E-19 -1.85023759E-18 -9.82558219E-19 -8.06565948E-18 -2.26157797E-19 4.5400966E-19 -5.28548559E-18 -9.69005692E-19 tang * gmat * told 1.00329749 tcov is -0.00025239824105 -0.00132244324232 -0.00225013534668 -0.00150478059156 -0.00442272636711 0.04067075365718 0.09340296335415 -0.28229088851438 0.16459816203036 -0.27966013331922 0.46440691805351 -0.33237462890612 -1.25797899897465 -0.24539977021138 -0.16508577563151 1.91392979496034 1.14880110928446 -0.21840255915520 -3.17651875403174 -0.95217859972894 0.03465688194277 -0.26278307199133 1.01696344847570 0.13473584004153 -0.08434141329529 0.11586998085065 0.00268011335561 0.09292348624764 0.40726692564968 -0.08249872724809 1.18695113122035 -1.27587479623810 0.04107817034653 -0.01995222051936 -0.31100796652811 0.06519122934422 -0.14443118396037 0.07647213211109 -0.12765273266873 0.05609995222470 -0.06604654969441 -0.03489042012519 -0.81032284747530 3.84221837503571 -0.00047280569733 0.47011970296399 -1.45394925418482 -0.13955824193821 0.04652340787219 0.35548135140837 -0.05689095579183 -0.11667326558069 0.50289940139518 0.10542868137930 -0.21038055721152 0.34409999183338 0.69445772736251 -0.25005096223680 detK is 2.51133112E-34 dstep by linsolve dstep norm Chartesian whould be 0.00289801918 dstep norm by gmat whould be 0.00490657011 dstep is -0.00001057188144 -0.00002208910392 0.00001080322017 -0.00002950596733 0.00022821691330 -0.00001623208518 0.00008616927692 -0.00012756239248 0.00000710711078 -0.00008125501298 -0.00022581359544 -0.00005125662285 -0.00009355840411 0.00014709198618 -0.00013351185291 -0.00013904027044 -0.00032742893609 -0.00015175176516 0.00056041597818 0.00104211801093 -0.00003188051087 0.00012123125957 0.00048618142205 -0.00003667652825 -0.00001991066666 0.00129481218423 -0.00000678752738 -0.00003995832007 -0.00019340126996 0.00007771278567 -0.00021270482305 0.00121016606540 -0.00000992628736 0.00007857079984 -0.00025942964584 0.00001887785275 -0.00002408178186 -0.00021312589523 -0.00002654037019 -0.00003586510025 -0.00002599961180 -0.00012409111766 0.00005329255410 0.00112498671065 -0.00003297264726 -0.00019571854125 -0.00062064819821 -0.00004284869478 0.00007549953030 -0.00010687141219 -0.00002193859770 0.00000743014169 -0.00112949486268 -0.00004790187934 0.00005520952153 -0.00011537405142 0.00002929847951 -0.00017820435408 dstep phi & psi is 0.00104211801093 0.00112498671065 point nach dstep addition in Bohr/radian 2.04531077191897 2.84774826998356 1.90562794936103 2.32633615833425 2.10769128972340 2.04390881986812 1.89582648624565 -0.92273517254792 2.04247904025838 1.97522015382079 -3.03762555312304 2.55676543634825 2.01894132446580 -2.03371329452370 2.76645596613104 2.20414008622640 3.14152641962357 2.89456488956299 1.81389595059444 2.99693425943985 2.33300476981836 2.07072115022796 0.94028670927613 2.05217647431833 1.90484302441832 -1.32046945558837 1.87879313949966 2.06508231612549 0.21621790063625 2.88588363409112 1.98076826655317 0.79313047038238 2.03460663116096 1.91318403327310 -1.07630262460092 2.04963516609717 1.92246894575646 -3.15357553257169 2.04793515900632 1.94710617017574 1.00372918159964 2.53784151295789 2.06854402928803 -2.16640849604217 2.75004814152856 2.14894399088470 3.11378328265231 2.04522311477755 1.92862186338215 2.10698258814510 1.87024986441039 2.08158428422101 0.02235184356437 2.03498938862337 1.89712739507764 0.01764207912717 2.04811535266186 1.92810154921803 ketten-point nach dstep addition phi & psi { 171.711686, -124.126064 }, Nr j in vri2 is = 2 hypo |dstep| 0.00490657011 rg 0.00038384536 smallest SVD of gmat(i,j) is 0.00660102826 Product of SVD of gmat(i,i) is 1.61931785E-14 vector of singular values 2.6647121804 2.1667127583 1.6526017660 0.7971149910 0.3269963997 7.1341915248 5.3208187097 4.5773147067 4.1761731156 3.7211168902 3.8014673751 3.3931130783 3.1892817746 3.0741409243 2.9443087782 2.7898243467 2.7361172966 2.6598494935 2.3657386991 2.0679127155 1.8833627111 1.7117655783 1.5828512722 1.4146328351 1.1528625659 0.9468335915 0.8942047831 0.8772822177 0.7134263333 0.6579411087 0.6152666961 0.5568436843 0.5104231280 0.4704074966 0.4502946608 0.4151433036 0.4115444572 0.3108166170 0.2996074243 0.2641317588 0.2319466537 0.2547391035 0.2486236759 0.2513240470 0.1976710182 0.1954653192 0.1645851461 0.1702077674 0.1467301947 0.1116380524 0.0998562693 0.0824459683 0.0662593331 0.0550596234 0.0346789274 0.0270006377 0.0066010283 0.0118789524 2 1.08233156083630 1.50696308465063 109.18443966633961 1.23104375132073 120.76181635310120 1.08158967995822 108.62285719242500 -52.86883140481289 1.08083307337407 113.17177929978251 -174.04312528324417 1.35298164142497 115.67681787251787 -116.52318941848530 1.46394506151172 126.28792537464663 179.99620646759143 1.53173736621125 103.92858325000110 171.71168587421025 1.23457262760462 118.64358337559426 53.87446039109808 1.08596473311317 109.13946677953945 -75.65732736722067 0.99421424806526 118.32050197764522 12.38837325760117 1.52714344487964 113.48966274607332 45.44302890815460 1.07666717499670 109.61737138750134 -61.66759834618569 1.08461993107559 110.14935769006716 -180.68656979174312 1.08372032630485 111.56096667914342 57.50944632526856 1.34296753509871 118.51884353328022 -124.12606448602632 1.45526241696902 123.12542204146764 178.40664179637182 1.08228517468707 110.50189390444183 120.72121074341577 0.98969334278819 119.26599511050232 1.28066631049533 1.07686972146905 108.69739377860658 1.01081668365297 1.08381568065545 110.47208209858567 smallest SVD of gmat(i,j) is 0.00660102826 Product of SVD of gmat(i,i) is 1.61931785E-14 vector of singular values 2.6647121804 2.1667127583 1.6526017660 0.7971149910 0.3269963997 7.1341915248 5.3208187097 4.5773147067 4.1761731156 3.7211168902 3.8014673751 3.3931130783 3.1892817746 3.0741409243 2.9443087782 2.7898243467 2.7361172966 2.6598494935 2.3657386991 2.0679127155 1.8833627111 1.7117655783 1.5828512722 1.4146328351 1.1528625659 0.9468335915 0.8942047831 0.8772822177 0.7134263333 0.6579411087 0.6152666961 0.5568436843 0.5104231280 0.4704074966 0.4502946608 0.4151433036 0.4115444572 0.3108166170 0.2996074243 0.2641317588 0.2319466537 0.2547391035 0.2486236759 0.2513240470 0.1976710182 0.1954653192 0.1645851461 0.1702077674 0.1467301947 0.1116380524 0.0998562693 0.0824459683 0.0662593331 0.0550596234 0.0346789274 0.0270006377 0.0066010283 0.0118789524 kette( 2) angstroem,degree in Vri2 1 ch2 1.08233156 2 cc3 1.50696308 3 cch3 109.18444 4 oc4 1.23104375 5 occ4 120.761816 6 hc5 1.08158968 7 hcc5 108.622857 8 dih5 -52.8688314 9 hc6 1.08083307 10 hcc6 113.171779 11 dih6 -174.043125 12 nc7 1.35298164 13 ncc7 115.676818 14 dih7 -116.523189 15 cn8 1.46394506 16 cnc8 126.287925 17 dih8 179.996206 18 cc9 1.53173737 19 ccn9 103.928583 20 dih9 171.711686 21 oc10 1.23457263 22 occ10 118.643583 23 dih10 53.8744604 24 hc11 1.08596473 25 hcn11 109.139467 26 dih11 -75.6573274 27 hn12 0.994214248 28 hnc12 118.320502 29 dih12 12.3883733 30 cc13 1.52714344 31 ccn13 113.489663 32 dih13 45.4430289 33 hc14 1.07666717 34 hcc14 109.617371 35 dih14 -61.6675983 36 hc15 1.08461993 37 hcc15 110.149358 38 dih15 -180.68657 39 hc16 1.08372033 40 hcc16 111.560967 41 dih16 57.5094463 42 nc17 1.34296754 43 ncc17 118.518844 44 dih17 -124.126064 45 cn18 1.45526242 46 cnc18 123.125422 47 dih18 178.406642 48 hc19 1.08228517 49 hcn19 110.501894 50 dih19 120.721211 51 hn20 0.989693343 52 hnc20 119.265995 53 dih20 1.28066631 54 hc21 1.07686972 55 hcn21 108.697394 56 dih21 1.01081668 57 hc22 1.08381568 58 hcn22 110.472082 Energy -492.629629 at iter 2kete( 2) iterNT= 2 Diag of Hessian 0.37857630000000 0.33100820000000 0.25582590000000 0.81091110000000 0.64530450000000 0.38046500000000 0.25786460000000 0.20284140000000 0.37970770000000 0.27342630000000 0.19491290000000 0.52591900000000 0.68865220000000 0.14322120000000 0.38346210000000 0.55677940000000 0.06971460000000 0.31655770000000 0.58771080000000 0.41881700000000 0.79411790000000 0.69009590000000 0.16651300000000 0.36257760000000 0.31128940000000 0.25747050000000 0.53205160000000 0.34247350000000 0.05020790000000 0.31770060000000 0.53349820000000 0.41636310000000 0.39475390000000 0.27404200000000 0.22078270000000 0.37018480000000 0.26650500000000 0.21726810000000 0.37255600000000 0.26105980000000 0.21110150000000 0.55297410000000 0.75908790000000 0.15129530000000 0.38689380000000 0.43907470000000 0.05615190000000 0.37370850000000 0.29785490000000 0.21048210000000 0.55031480000000 0.32030310000000 0.04353990000000 0.39387080000000 0.29304130000000 0.21764330000000 0.37034810000000 0.29953040000000 eigenvalues of H -0.000673259264 0.00368650008 0.0162466405 0.0262463647 0.0302470678 0.0586951325 0.073912412 0.0764245178 0.0831114216 0.130010673 0.142508972 0.148782741 0.149459866 0.182050869 0.192265588 0.207450246 0.213555004 0.220493996 0.23786538 0.262880517 0.266083473 0.27375014 0.276090025 0.281311114 0.289525799 0.307147856 0.327319386 0.348060632 0.351453269 0.354990942 0.356965623 0.36753227 0.369575291 0.375154469 0.380981071 0.381627816 0.385531438 0.393422261 0.395675692 0.400301888 0.40672934 0.409410396 0.413588946 0.431593479 0.466673967 0.489780873 0.494754621 0.514588046 0.531168731 0.545751172 0.560925169 0.598911588 0.678262502 0.798932118 0.827273169 0.934150986 1.15954687 1.28064273 first 10 eigenvector componentes phi psi of H 1 -0.0621586775 -0.00354761872 2 0.700779932 0.021749016 3 -0.34751832 0.0166620638 4 -0.0643029323 -0.0118929173 5 0.096841452 0.00442487869 6 -0.0522656026 0.00978590327 7 -0.309103214 0.00811495752 8 -0.000180565322 0.0144412609 9 -0.103252416 -0.0193657521 10 -0.31226628 -0.00836716649 det of Hessian -3.69799553E-37 grad -0.00000780000000 0.00007530000000 0.00002950000000 -0.00015100000000 0.00059230000000 0.00007270000000 0.00018070000000 -0.00023520000000 0.00025610000000 -0.00035370000000 0.00081380000000 -0.00012660000000 -0.00008590000000 -0.00159840000000 -0.00056410000000 0.00108520000000 0.00157380000000 0.00005820000000 -0.00378020000000 -0.00143540000000 0.00020690000000 -0.00044190000000 0.00243620000000 0.00002870000000 -0.00074670000000 0.00019970000000 0.00011710000000 0.00043570000000 0.00012580000000 -0.00037190000000 0.00079130000000 -0.00375370000000 0.00036140000000 -0.00030950000000 -0.00022690000000 0.00003450000000 -0.00006180000000 0.00084470000000 -0.00040830000000 0.00026660000000 -0.00016940000000 0.00095550000000 -0.00357500000000 0.00631840000000 0.00014180000000 0.00228520000000 -0.00169630000000 -0.00008690000000 -0.00011110000000 0.00083190000000 0.00002010000000 0.00002050000000 0.00099830000000 0.00017100000000 -0.00022540000000 0.00061390000000 0.00097720000000 -0.00008330000000 gradcont 0.00003598480272 -0.00000201060977 -0.00012617971478 -0.00051533660276 0.00046811883727 0.00038854767867 -0.00026030819527 -0.00030764855171 -0.00012128195034 0.00008759609040 0.00003363502464 -0.00011819646259 0.00023166439342 0.00027522335063 0.00022383725756 0.00057440614526 0.00085506998385 -0.00047900525219 -0.00022406965753 -0.00067194481117 -0.00117899087574 0.00107153898764 -0.00017747830403 0.00066229154848 -0.00146782132660 -0.00142816453118 0.00042942977940 -0.00010253374182 -0.00191359290270 -0.00097059294485 0.00025174529844 -0.00213412042362 0.00057586577061 0.00033747306931 0.00088533215193 0.00001983709988 0.00001634133973 0.00106759110532 -0.00028578813710 0.00004675873195 0.00087720441741 0.00148986876107 -0.00125435526376 -0.00112578399527 -0.00001298605581 -0.00041272521439 -0.00004325670443 0.00011231161520 -0.00017874825140 0.00026948592631 -0.00021463434494 0.00032738624519 0.00067448327588 0.00035566562469 -0.00004303326010 0.00061684453584 -0.00033392216912 0.00023343815855 full gradient norm 0.00335986802 projector by dyadic product print rgeq leave out rgrad -0.00000009433181 0.00000010330702 0.00000027160343 -0.00000047375769 -0.00000050502489 -0.00000023813507 -0.00000025034601 0.00000035430505 -0.00000004703899 0.00000062788018 -0.00000167226418 -0.00000078503842 -0.00000193478805 0.00000305041909 0.00000093804815 0.00000521074690 -0.00000373627645 -0.00000078821852 0.00000687020046 0.00000290282372 -0.00000009019022 0.00000184020240 -0.00000410540053 0.00000013588517 0.00000128123938 -0.00000051451647 -0.00000021215531 -0.00000073310326 0.00000011789477 0.00000049634351 0.00000000759116 0.00000653321815 -0.00000063354837 0.00000032100359 0.00000041721147 -0.00000004265049 -0.00000015465452 -0.00000146208057 0.00000063183922 -0.00000057411588 0.00000052326912 -0.00000053428039 -0.00000089852543 -0.00001499496670 -0.00000035629239 -0.00000258631299 0.00000266697855 0.00000025376430 -0.00000003209305 -0.00000137501481 -0.00000009416490 0.00000057154780 -0.00000157687524 -0.00000011897626 0.00000032293529 -0.00000122489136 -0.00000208414129 PES reduced grad norm 2.08822724E-05 tang from rgeq is 0.00003125098037 0.00087319037148 -0.00065199307154 -0.00130374246863 -0.00209847690324 -0.00002202252905 -0.00045512936720 0.00104953583083 -0.00004497169624 0.00149330612188 0.00069607344500 0.00236469298489 -0.00201387688018 0.00048038045581 0.00526842042887 0.01174764151050 -0.00365972322730 -0.00000454625034 -0.00717413044385 -0.08933123572534 -0.00041709973932 -0.00436346946896 0.13855333341976 -0.00179836510472 -0.00028946725154 -0.09777682298472 0.00001976859113 -0.00725476847464 -0.00628064140357 -0.00123249740705 0.00846873030133 -0.09007577388490 -0.00085169807099 0.00588266560851 -0.05753186509116 -0.00036247436230 -0.00624861996491 -0.06545758219239 0.00002054614648 0.00308111106362 -0.06236112704283 0.00073151071949 0.00171755583251 0.15393700630507 -0.00014093729040 0.00049141877205 -0.01753660967200 0.00016888604733 0.00017717076390 -0.00056465768423 0.00034808720030 -0.00070583186075 -0.02349758374644 0.00020598272092 -0.00051147966875 -0.00016360321269 -0.00026942522632 0.00089428577673 test: rgeq*tang gives -4.22953991E-20 -1.77665161E-19 1.15588895E-18 5.9811114E-19 -5.6084169E-19 -7.22161762E-20 -3.39964614E-19 3.01384911E-19 -5.69417899E-19 8.94149155E-19 9.6318234E-19 7.74399872E-19 -4.63662527E-18 7.07272511E-19 -3.7714142E-19 3.74912664E-18 4.65190495E-18 7.38334797E-18 -1.99899776E-19 1.2082078E-17 -6.94990533E-18 9.46135802E-19 -2.26004802E-17 -1.15945509E-17 4.34845539E-18 -3.33954386E-17 -3.02986994E-18 -1.16913046E-18 -1.84868249E-19 3.28254384E-18 1.09953347E-17 -3.63800651E-18 -4.36936652E-18 5.96099437E-19 -8.23141324E-18 -3.79949863E-18 -1.80650952E-18 5.71397838E-18 9.07278166E-19 2.99857604E-18 -7.92705048E-18 -4.26565792E-18 -7.02529126E-18 2.28698896E-19 -1.8973538E-18 -3.86247024E-19 -8.91078661E-19 -3.44403596E-18 1.13908991E-17 -4.05220562E-18 -3.37542629E-19 5.87840865E-19 -2.5864151E-18 -3.21025487E-19 -8.67361738E-19 -4.67562187E-19 -1.39929843E-18 tang * gmat * told 1.00317919 tcov is -0.00025292244815 -0.00131322023280 -0.00223666745202 -0.00150002756049 -0.00437617350415 0.04092720525562 0.09212157504809 -0.28259814494101 0.16409889481850 -0.27832813150316 0.46348200555477 -0.33220506391189 -1.25628795508260 -0.24286699811633 -0.16450659786049 1.91209708747364 1.15253127395986 -0.21856756669255 -3.16915047316881 -0.93977392461572 0.03459619113105 -0.26199974377329 1.01953059657986 0.13455511568176 -0.08560930653040 0.11577671033142 0.00264076732246 0.09300493421633 0.40320783265658 -0.08264465108317 1.19010277198305 -1.27657067304288 0.04102595460657 -0.02005061737863 -0.31154253835894 0.06531551092418 -0.14487086560525 0.07635484135527 -0.12773806340782 0.05638618680617 -0.06589148080624 -0.03500013269389 -0.81183513288104 3.84661046643580 -0.00054864903584 0.46916810956293 -1.44822946830979 -0.13969966554134 0.04630867295014 0.35684784643606 -0.05692425577694 -0.11637685086304 0.50492654170948 0.10555465099696 -0.21053987947320 0.34572258844354 0.69334037365293 -0.24878826002531 detK is 2.49331274E-34 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 2 |rgnorm| 2.08822724E-05 pred-step length 0.351111 pred-step by tangent would be 0.00001097256297 0.00030658674452 -0.00022892193934 -0.00045775832190 -0.00073679832397 -0.00000773235220 -0.00015980092725 0.00036850357510 -0.00001579005724 0.00052431620576 0.00024439904335 0.00083026971862 -0.00070709432528 0.00016866686222 0.00184980036520 0.00412472615839 -0.00128496908206 -0.00000159623850 -0.00251891611427 -0.03136517950676 -0.00014644830657 -0.00153206212871 0.04864759945034 -0.00063142577028 -0.00010163513616 -0.03433051809499 0.00000694096980 -0.00254722901390 -0.00220520228385 -0.00043274339709 0.00297346436483 -0.03162659504450 -0.00029904056140 0.00206546860447 -0.02020007068402 -0.00012726873582 -0.00219395920450 -0.02298287714115 0.00000721397804 0.00108181198666 -0.02189567767714 0.00025684146023 0.00060305274591 0.05404897622078 -0.00004948463297 0.00017254253647 -0.00615729655855 0.00005929774896 0.00006220660408 -0.00019825752417 0.00012221724499 -0.00024782533046 -0.00825026012680 0.00007232279913 -0.00017958613797 -0.00005744288761 -0.00009459816064 0.00031399357335 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0307217449 Ag is ... 0.00000782833817 0.00021865374878 -0.00016329275578 -0.00032650191183 -0.00052551348597 -0.00000551465418 -0.00011397492787 0.00026284073433 -0.00001126891695 0.00037397214747 0.00017431351651 0.00059223132570 -0.00050425720519 0.00012030608004 0.00131940484783 0.00294159595272 -0.00091679386274 -0.00000114940706 -0.00179659272585 -0.02236999628147 -0.00010445521002 -0.00109283000638 0.03469935245146 -0.00045039897712 -0.00007245989570 -0.02448496718642 0.00000493665854 -0.00181679298051 -0.00157249518010 -0.00030864516440 0.00212071937342 -0.02255634915738 -0.00021328853851 0.00147320670192 -0.01440832259350 -0.00009077334975 -0.00156482259261 -0.01639319639750 0.00000515450360 0.00077157639713 -0.01561772685349 0.00018318812984 0.00043024162187 0.03855214302358 -0.00003529721638 0.00012304079469 -0.00439180102805 0.00004229383517 0.00004437737235 -0.00014142645213 0.00008717754497 -0.00017676611458 -0.00588490341293 0.00005157967422 -0.00012809652409 -0.00004098805076 -0.00006747246393 0.00022395580331 tang*gmat*Ag 0.250434128 pred-step length set to 0.351111 pred-step by Branin used 0.00001097540366 0.00030655461003 -0.00022893797773 -0.00045775874786 -0.00073677484451 -0.00000773159697 -0.00015979391966 0.00036850517890 -0.00001579912743 0.00052431246420 0.00024438918782 0.00083031388262 -0.00070697333915 0.00016867025449 0.00184981799242 0.00412414516190 -0.00128535360881 -0.00000161147949 -0.00251883988056 -0.03136294495191 -0.00014644718580 -0.00153215793604 0.04864881813608 -0.00063146359741 -0.00010158945452 -0.03432815403072 0.00000692124166 -0.00254716082738 -0.00220465301604 -0.00043272342020 0.00297326848561 -0.03162421343472 -0.00029903253483 0.00206544963681 -0.02020060364175 -0.00012726508917 -0.00219389597629 -0.02298341536278 0.00000722666247 0.00108175735770 -0.02189619977656 0.00025683147909 0.00060320279596 0.05405046671503 -0.00004948702898 0.00017250435012 -0.00615734630214 0.00005929635426 0.00006221749296 -0.00019828121459 0.00012222373708 -0.00024782775335 -0.00825068987338 0.00007231518785 -0.00017959253024 -0.00005746563224 -0.00009459702833 0.00031398814029 along NT |Ag| = 0.250434128 at node 2 ketten-point nach predictor phi & psi is { 169.914721, -121.029201 }, smallest SVD of gmat(i,j) is 0.00664411723 Product of SVD of gmat(i,i) is 1.64592822E-14 vector of singular values 2.6641063243 2.1667303980 1.6532213435 0.7969087982 0.3269407438 7.1716827462 5.3228660671 4.5600573340 4.1793490800 3.8032764387 3.7216004669 3.3946093446 3.1855006145 3.0727639969 2.9401477934 2.7909936674 2.7376304551 2.6647752213 2.3645737497 2.0683649385 1.8825490024 1.7136523932 1.5768723598 1.4201612138 1.1522301957 0.9424865846 0.8928113748 0.8786720348 0.7119524675 0.6577961869 0.6172710500 0.5568159928 0.5095945058 0.4702627520 0.4501525860 0.4148692682 0.4119952439 0.3108131311 0.2992657195 0.2643354245 0.2323862298 0.2549578141 0.2508272766 0.2485232094 0.1978246143 0.1956285879 0.1638143068 0.1698958059 0.1478303994 0.1129053704 0.0996946961 0.0833165686 0.0671124936 0.0548348996 0.0346014660 0.0268742220 0.0066441172 0.0117333122 3 1.08233736876825 1.50712530632086 109.17132248634395 1.23080151588792 120.71960226373217 1.08158558857439 108.61370167516559 -52.84771761316938 1.08082471283811 113.20182019136024 -174.02912281411517 1.35342102449227 115.63631128364236 -116.51352532469866 1.46492394277636 126.52422148835340 179.92256113005419 1.53173651345325 103.78426435445796 169.91472148144467 1.23449513111198 118.55579719163190 56.66183237018723 1.08563057705709 109.13364613250708 -77.62418572689202 0.99421791062764 118.17456041136464 12.26205594351301 1.52691445756817 113.66001848297790 43.63109493388841 1.07650893383619 109.73571293540425 -62.82500768744000 1.08455258530863 110.02365670896108 -182.00342250102727 1.08372415048892 111.62294681067723 56.25488648097783 1.34310344442821 118.55340450794696 -121.02920083855354 1.45523622956804 123.13530581275373 178.05385183752597 1.08231655295806 110.50545870422820 120.70985006657520 0.98975802078722 119.25179562607926 0.80793659901723 1.07690798900825 108.68710388451207 1.00752414543283 1.08376562207720 110.49007229398099 smallest SVD of gmat(i,j) is 0.00664411723 Product of SVD of gmat(i,i) is 1.64592822E-14 vector of singular values 2.6641063243 2.1667303980 1.6532213435 0.7969087982 0.3269407438 7.1716827462 5.3228660671 4.5600573340 4.1793490800 3.8032764387 3.7216004669 3.3946093446 3.1855006145 3.0727639969 2.9401477934 2.7909936674 2.7376304551 2.6647752213 2.3645737497 2.0683649385 1.8825490024 1.7136523932 1.5768723598 1.4201612138 1.1522301957 0.9424865846 0.8928113748 0.8786720348 0.7119524675 0.6577961869 0.6172710500 0.5568159928 0.5095945058 0.4702627520 0.4501525860 0.4148692682 0.4119952439 0.3108131311 0.2992657195 0.2643354245 0.2323862298 0.2549578141 0.2508272766 0.2485232094 0.1978246143 0.1956285879 0.1638143068 0.1698958059 0.1478303994 0.1129053704 0.0996946961 0.0833165686 0.0671124936 0.0548348996 0.0346014660 0.0268742220 0.0066441172 0.0117333122 kette( 3) angstroem,degree in Vri2 1 ch2 1.08233737 2 cc3 1.50712531 3 cch3 109.171322 4 oc4 1.23080152 5 occ4 120.719602 6 hc5 1.08158559 7 hcc5 108.613702 8 dih5 -52.8477176 9 hc6 1.08082471 10 hcc6 113.20182 11 dih6 -174.029123 12 nc7 1.35342102 13 ncc7 115.636311 14 dih7 -116.513525 15 cn8 1.46492394 16 cnc8 126.524221 17 dih8 179.922561 18 cc9 1.53173651 19 ccn9 103.784264 20 dih9 169.914721 21 oc10 1.23449513 22 occ10 118.555797 23 dih10 56.6618324 24 hc11 1.08563058 25 hcn11 109.133646 26 dih11 -77.6241857 27 hn12 0.994217911 28 hnc12 118.17456 29 dih12 12.2620559 30 cc13 1.52691446 31 ccn13 113.660018 32 dih13 43.6310949 33 hc14 1.07650893 34 hcc14 109.735713 35 dih14 -62.8250077 36 hc15 1.08455259 37 hcc15 110.023657 38 dih15 -182.003423 39 hc16 1.08372415 40 hcc16 111.622947 41 dih16 56.2548865 42 nc17 1.34310344 43 ncc17 118.553405 44 dih17 -121.029201 45 cn18 1.45523623 46 cnc18 123.135306 47 dih18 178.053852 48 hc19 1.08231655 49 hcn19 110.505459 50 dih19 120.70985 51 hn20 0.989758021 52 hnc20 119.251796 53 dih20 0.807936599 54 hc21 1.07690799 55 hcn21 108.687104 56 dih21 1.00752415 57 hc22 1.08376562 58 hcn22 110.490072 Energy -492.62902 at iter 2kete( 3) iterNT= 1 Diag of Hessian 0.37856870000000 0.33078450000000 0.25586530000000 0.81186540000000 0.64616370000000 0.38048290000000 0.25789250000000 0.20287710000000 0.37971030000000 0.27342910000000 0.19477060000000 0.52470840000000 0.68998550000000 0.14195200000000 0.38191020000000 0.56073910000000 0.06785820000000 0.31579760000000 0.57199470000000 0.42368390000000 0.79490210000000 0.68493790000000 0.16590780000000 0.36326750000000 0.31172650000000 0.25876380000000 0.53198350000000 0.34267460000000 0.05020790000000 0.31792840000000 0.53199900000000 0.41605830000000 0.39512440000000 0.27422100000000 0.21901410000000 0.37043120000000 0.26724870000000 0.21715910000000 0.37249000000000 0.26085050000000 0.21118100000000 0.55241980000000 0.75570630000000 0.15102620000000 0.38690320000000 0.43851950000000 0.05597810000000 0.37363350000000 0.29787930000000 0.21050040000000 0.55005710000000 0.32019190000000 0.04348080000000 0.39376730000000 0.29308780000000 0.21771030000000 0.37044690000000 0.29937580000000 eigenvalues of H -0.00108418864 0.00308914471 0.0159243265 0.0261180023 0.0301591906 0.0584205393 0.0731304669 0.0763902499 0.0831329016 0.129414328 0.142396537 0.148487619 0.149141112 0.182009571 0.191897068 0.20723761 0.213615698 0.220629415 0.238513611 0.262698795 0.266028226 0.27341718 0.276077867 0.281457118 0.290360886 0.306286833 0.326349175 0.347672734 0.350896692 0.354988071 0.35692822 0.366728451 0.369055908 0.375193791 0.380926792 0.381635246 0.385153107 0.393364768 0.395649748 0.400358424 0.406711969 0.409340022 0.413568993 0.430882797 0.466344261 0.489635914 0.494595403 0.513752854 0.53083155 0.545642051 0.563306227 0.598234973 0.677797988 0.796933591 0.828843246 0.925901679 1.16132993 1.27629651 first 10 eigenvector componentes phi psi of H 1 -0.0613053687 -0.00404354225 2 0.694636844 0.0243795221 3 -0.343079223 0.0177728438 4 -0.063230827 -0.0116729841 5 0.0944740267 0.00529795973 6 -0.0515428921 0.00888354568 7 -0.300830758 0.00947283093 8 0.00149843165 0.0139268108 9 -0.102074392 -0.0202751374 10 -0.312616159 -0.0060068227 det of Hessian -4.61083173E-37 grad -0.00000200000000 0.00007700000000 0.00002080000000 -0.00013500000000 0.00049540000000 0.00007370000000 0.00017990000000 -0.00022820000000 0.00024600000000 -0.00033670000000 0.00081450000000 -0.00007430000000 -0.00008810000000 -0.00155280000000 -0.00053440000000 0.00106910000000 0.00153500000000 0.00008190000000 -0.00394280000000 -0.00130080000000 0.00024370000000 -0.00055140000000 0.00240210000000 0.00003830000000 -0.00071940000000 0.00021210000000 0.00011370000000 0.00043200000000 0.00012360000000 -0.00035900000000 0.00076250000000 -0.00373600000000 0.00034970000000 -0.00030280000000 -0.00019290000000 0.00003170000000 -0.00005890000000 0.00082920000000 -0.00038620000000 0.00025570000000 -0.00020260000000 0.00103690000000 -0.00352550000000 0.00606880000000 0.00015560000000 0.00231180000000 -0.00163620000000 -0.00006940000000 -0.00011050000000 0.00083100000000 0.00002190000000 0.00007090000000 0.00098800000000 0.00017970000000 -0.00024000000000 0.00059120000000 0.00093550000000 -0.00003600000000 gradcont 0.00003583833839 0.00003090729427 -0.00011787787565 -0.00045611730820 0.00039024110197 0.00039528173753 -0.00026220749181 -0.00027590543162 -0.00012700034535 0.00011169644547 0.00006090182929 -0.00002305523264 0.00019554793188 0.00025302771812 0.00023583740809 0.00052291806330 0.00086757804255 -0.00047277574560 -0.00024071649209 -0.00066552864077 -0.00109822266243 0.00103322424644 -0.00009767186660 0.00067613098719 -0.00145556509698 -0.00141405048064 0.00038305504021 -0.00010418845721 -0.00185752563208 -0.00098262617826 0.00025633438878 -0.00212480916521 0.00052853295164 0.00035026845796 0.00090334213973 0.00000662719713 0.00001050495177 0.00103090739750 -0.00022924723998 0.00002506767705 0.00087412980074 0.00147640653233 -0.00122149026993 -0.00121962977188 -0.00003920515813 -0.00038379803627 -0.00002040018080 0.00012476939826 -0.00019957815638 0.00032634546753 -0.00021041277500 0.00030330694385 0.00084030433296 0.00041011265678 -0.00006896581899 0.00072863335338 -0.00037393751741 0.00027414422862 full gradient norm 0.00330376265 projector by dyadic product print rgeq leave out rgrad 0.00000561869188 0.00000265207579 -0.00000809848644 0.00001382720518 -0.00009071384776 0.00000158514065 0.00000099209757 0.00000469552938 -0.00000725582664 0.00001362846974 0.00000823222825 0.00005009484846 -0.00000508252986 0.00003057434355 0.00002426028564 0.00000130092594 -0.00002473012737 0.00002357760009 -0.00019847565432 0.00012126824649 0.00003904617328 -0.00011266843310 -0.00001066090445 0.00001005829734 0.00002013853942 0.00001414536787 -0.00000228801604 0.00000049305471 -0.00000066349170 0.00000919298863 -0.00001986084206 -0.00001820971915 -0.00000824716162 0.00000352395629 0.00003185141047 -0.00000245275671 0.00000204953504 -0.00000741118252 0.00001811609668 -0.00000845843744 -0.00003459470836 0.00009165677981 0.00000825946492 -0.00019310794186 0.00001504827048 0.00004983665208 0.00004359020286 0.00001677003230 -0.00000068575152 0.00000713042287 0.00000193377300 0.00005119648652 -0.00000059094985 0.00001051249755 -0.00001682487061 -0.00001698178286 -0.00003273065259 PES reduced grad norm 0.000376664238 tang from rgeq is 0.00004335394504 0.00085245739933 -0.00077596208444 -0.00127189651196 -0.00206348441573 -0.00003053280528 -0.00038489744400 0.00108794528238 -0.00005750980813 0.00156905610122 0.00054034802518 0.00228423475964 -0.00190061527105 0.00062362201289 0.00493785585963 0.01216628794287 -0.00460438876017 -0.00024373237103 -0.00633723982026 -0.09587055321500 -0.00054883390027 -0.00332149306075 0.13648266811156 -0.00185904536941 -0.00065158539641 -0.10405696291232 0.00007163203322 -0.00687269274419 -0.01029496501020 -0.00079158251009 0.00900661633569 -0.09623066872555 -0.00082367902813 0.00614362985496 -0.05661299491404 -0.00039352310562 -0.00637084318847 -0.06396185839959 -0.00021911550921 0.00364586148490 -0.06081115019520 0.00091459973696 0.00063133925038 0.15153765892245 -0.00018567652801 0.00053310907921 -0.01698434010080 0.00017399110629 0.00025443232534 -0.00080527675242 0.00038784160882 -0.00083918111563 -0.02331223478882 0.00020568444316 -0.00055255883680 -0.00034430105224 -0.00030385108804 0.00099630696016 test: rgeq*tang gives -2.01501197E-21 -4.97248045E-19 2.29628647E-19 -6.39192238E-19 -2.57709774E-19 -1.75190236E-19 -7.79667358E-20 -2.16046341E-19 -2.05564308E-19 -7.70376466E-19 4.77303066E-19 7.41947922E-19 3.09140556E-19 3.93700914E-18 -9.11619209E-19 -4.7433845E-20 -2.89685268E-19 6.52368894E-18 -5.19993526E-18 7.28448335E-18 -1.80672128E-18 -2.35813973E-18 -8.73931537E-18 -9.53216468E-19 -2.50827632E-18 1.1595881E-17 -2.99463866E-18 -1.09611357E-19 -2.53729381E-19 2.40425008E-18 9.22270649E-18 -3.40608889E-17 5.9083195E-18 -1.5784459E-18 5.06753343E-18 -1.70739872E-17 6.91377408E-18 -8.78479045E-18 8.8387888E-19 -8.1672505E-19 3.6413417E-18 8.86843496E-19 4.00985397E-18 -2.21753226E-17 4.87890978E-19 5.55653613E-18 2.19720347E-18 8.77526133E-19 1.16551734E-18 -1.5991982E-18 -6.48403721E-19 -3.46436475E-19 -8.79431957E-19 -6.77626358E-21 1.12485975E-18 2.52077005E-18 -2.59192082E-19 tang * gmat * told 1.00227213 tcov is -0.00028963801183 -0.00137761391437 -0.00244017192654 -0.00148976552183 -0.00439554752251 0.03993103192553 0.09751378922413 -0.27499205716996 0.16531065809808 -0.28070302891294 0.46906169751832 -0.33077848952768 -1.23871687251927 -0.25736575664784 -0.17214152122494 1.89518895994680 1.14294252143362 -0.23143341616411 -3.30288554988143 -0.94333630980620 0.03531451671599 -0.25194729377986 1.00229139765901 0.13303490925492 -0.07657992418028 0.11218575498223 0.00380288645105 0.09821186661385 0.40987470961874 -0.06927675510900 1.20062548835870 -1.31207991634676 0.04536715070983 -0.02056611818972 -0.31322226220363 0.06469221885511 -0.13711964908543 0.08569001725473 -0.12861220412832 0.07028745354929 -0.07191369871156 -0.03369746654899 -0.90564333409701 3.84708743506073 -0.00373668025227 0.49112780331048 -1.46412288071605 -0.14118739736688 0.04059808705212 0.36010409281510 -0.05517307761648 -0.12312692474445 0.50244412025538 0.10124956338692 -0.20892193264432 0.33335955969985 0.69117788184793 -0.24047154741042 detK is 1.90443126E-34 dstep by linsolve dstep norm Chartesian whould be 0.00392382551 dstep norm by gmat whould be 0.00682385224 dstep is -0.00001031235797 -0.00003063482711 0.00000943596136 -0.00002623797882 0.00022364827432 -0.00001528079199 0.00008377848902 -0.00012346054751 0.00000577210082 -0.00007913052182 -0.00021884905396 -0.00004094932319 -0.00005477296920 0.00014026422716 -0.00013106576109 -0.00027689117998 -0.00044034766248 -0.00014843740421 0.00058655108923 0.00162789131173 -0.00003379384636 0.00012829755513 0.00091088070403 -0.00003993544075 -0.00000306153484 0.00190564140495 -0.00001088857061 -0.00003303904219 -0.00000996128394 0.00008282126996 -0.00026243027987 0.00182335192537 -0.00000183569713 0.00004941285490 -0.00025490486519 0.00001949179116 -0.00000855342069 -0.00017313192783 -0.00002710684460 -0.00003884376357 -0.00000224384779 -0.00012033073077 0.00005289095113 0.00153698964181 -0.00003425032902 -0.00019245164513 -0.00054128481068 -0.00004199492634 0.00007463660986 -0.00010406625842 -0.00002093284274 0.00000219600398 -0.00108569331353 -0.00004786048120 0.00005450117791 -0.00011345768579 0.00003031416886 -0.00017418281839 dstep phi & psi is 0.00162789131173 0.00153698964181 point nach dstep addition in Bohr/radian 2.04531143496467 2.84802418976648 1.90540844734466 2.32585216160756 2.10717816315320 2.04388580747915 1.89575047081501 -0.92249012791653 2.04246901323176 1.97566533576317 -3.03760001298918 2.55755480090767 2.01817957815744 -2.03340436004205 2.76817471836237 2.20798734020832 3.13980071835228 2.89441484067929 1.81196366180311 2.96719920579968 2.33282452878621 2.06931728984705 0.98984640811624 2.05150507528016 1.90473837342895 -1.35289196821415 1.87878917217071 2.06250211625591 0.21400328633628 2.88553373194090 1.98347910475891 0.76332960887303 2.03430576292900 1.91529889576481 -1.09675813310785 2.04952739279915 1.92026649635948 -3.17673207986230 2.04791527882420 1.94814908376987 0.98183073797528 2.53797801370620 2.06920012303512 -2.11082103968533 2.74996440417057 2.14892404358969 3.10708465153950 2.04524041620548 1.92875871748498 2.10668024067209 1.87035115530474 2.08133865247164 0.01301546037745 2.03501384333002 1.89700230372531 0.01747115580914 2.04805106980238 1.92824135453993 ketten-point nach dstep addition phi & psi { 170.007993, -120.941138 }, Nr j in vri2 is = 3 hypo |dstep| 0.00682385224 rg 0.000376664238 smallest SVD of gmat(i,j) is 0.00664419346 Product of SVD of gmat(i,i) is 1.64805456E-14 vector of singular values 2.6642702709 2.1667176207 1.6530710168 0.7969774116 0.3269617895 7.1686267600 5.3230478690 4.5606880955 4.1799012995 3.8033124413 3.7216790413 3.3945090261 3.1855564904 3.0727438407 2.9404102302 2.7911359985 2.7376664108 2.6647060909 2.3647863762 2.0683737307 1.8824278799 1.7135976732 1.5771136898 1.4201768603 1.1522979704 0.9424791223 0.8928456571 0.8787397119 0.7119510233 0.6578009279 0.6172475894 0.5568226620 0.5096481467 0.4703091917 0.4501853545 0.4148995661 0.4120044418 0.3108109255 0.2992487336 0.2643249766 0.2323897181 0.2549575402 0.2508349096 0.2485147112 0.1978209816 0.1956373900 0.1638328267 0.1699049098 0.1479015736 0.1128793536 0.0996928666 0.0833175319 0.0671041515 0.0548500158 0.0346049983 0.0268839828 0.0066441935 0.0117275212 3 1.08233191170488 1.50710909507282 109.17186312710948 1.23078763135117 120.73241636604519 1.08157750232966 108.61850182903778 -52.85479138153299 1.08082776730151 113.19728634639405 -174.04166194135482 1.35339935504942 115.63317302365135 -116.50548877640369 1.46485458578097 126.50835679223313 179.89733106728036 1.53165796378266 103.81787125659984 170.00799278383545 1.23447724818339 118.56314810011938 56.71402199057209 1.08560944413758 109.13347071948031 -77.51500051627725 0.99421214864575 118.17266741367305 12.26148520398053 1.52695828468511 113.64498233540834 43.73556530458818 1.07650796242736 109.73854408346571 -62.83961266050572 1.08456289991756 110.02316663405161 -182.01334222986759 1.08370980616833 111.62072122694697 56.25475791796875 1.34303976816471 118.55643493624478 -120.94113781824053 1.45521810507929 123.12427914564203 178.02283850211933 1.08229433020600 110.50973506700366 120.70388750913193 0.98974694360684 119.25192144784030 0.74573095382457 1.07688266233906 108.69022657200901 1.00102349883341 1.08378166364025 110.48009235354624 smallest SVD of gmat(i,j) is 0.00664419346 Product of SVD of gmat(i,i) is 1.64805456E-14 vector of singular values 2.6642702709 2.1667176207 1.6530710168 0.7969774116 0.3269617895 7.1686267600 5.3230478690 4.5606880955 4.1799012995 3.8033124413 3.7216790413 3.3945090261 3.1855564904 3.0727438407 2.9404102302 2.7911359985 2.7376664108 2.6647060909 2.3647863762 2.0683737307 1.8824278799 1.7135976732 1.5771136898 1.4201768603 1.1522979704 0.9424791223 0.8928456571 0.8787397119 0.7119510233 0.6578009279 0.6172475894 0.5568226620 0.5096481467 0.4703091917 0.4501853545 0.4148995661 0.4120044418 0.3108109255 0.2992487336 0.2643249766 0.2323897181 0.2549575402 0.2508349096 0.2485147112 0.1978209816 0.1956373900 0.1638328267 0.1699049098 0.1479015736 0.1128793536 0.0996928666 0.0833175319 0.0671041515 0.0548500158 0.0346049983 0.0268839828 0.0066441935 0.0117275212 kette( 3) angstroem,degree in Vri2 1 ch2 1.08233191 2 cc3 1.5071091 3 cch3 109.171863 4 oc4 1.23078763 5 occ4 120.732416 6 hc5 1.0815775 7 hcc5 108.618502 8 dih5 -52.8547914 9 hc6 1.08082777 10 hcc6 113.197286 11 dih6 -174.041662 12 nc7 1.35339936 13 ncc7 115.633173 14 dih7 -116.505489 15 cn8 1.46485459 16 cnc8 126.508357 17 dih8 179.897331 18 cc9 1.53165796 19 ccn9 103.817871 20 dih9 170.007993 21 oc10 1.23447725 22 occ10 118.563148 23 dih10 56.714022 24 hc11 1.08560944 25 hcn11 109.133471 26 dih11 -77.5150005 27 hn12 0.994212149 28 hnc12 118.172667 29 dih12 12.2614852 30 cc13 1.52695828 31 ccn13 113.644982 32 dih13 43.7355653 33 hc14 1.07650796 34 hcc14 109.738544 35 dih14 -62.8396127 36 hc15 1.0845629 37 hcc15 110.023167 38 dih15 -182.013342 39 hc16 1.08370981 40 hcc16 111.620721 41 dih16 56.2547579 42 nc17 1.34303977 43 ncc17 118.556435 44 dih17 -120.941138 45 cn18 1.45521811 46 cnc18 123.124279 47 dih18 178.022839 48 hc19 1.08229433 49 hcn19 110.509735 50 dih19 120.703888 51 hn20 0.989746944 52 hnc20 119.251921 53 dih20 0.745730954 54 hc21 1.07688266 55 hcn21 108.690227 56 dih21 1.0010235 57 hc22 1.08378166 58 hcn22 110.480092 Energy -492.629022 at iter 2kete( 3) iterNT= 2 Diag of Hessian 0.37858070000000 0.33080740000000 0.25585590000000 0.81194440000000 0.64606810000000 0.38050240000000 0.25787210000000 0.20284640000000 0.37970220000000 0.27345900000000 0.19478640000000 0.52479670000000 0.69008030000000 0.14193280000000 0.38198810000000 0.56033120000000 0.06782430000000 0.31590230000000 0.57106910000000 0.42388780000000 0.79506110000000 0.68489540000000 0.16573930000000 0.36331960000000 0.31174700000000 0.25872180000000 0.53200980000000 0.34264020000000 0.05013450000000 0.31788530000000 0.53197580000000 0.41669520000000 0.39512710000000 0.27418440000000 0.21903820000000 0.37040800000000 0.26725990000000 0.21719530000000 0.37251750000000 0.26082080000000 0.21120560000000 0.55267980000000 0.75608710000000 0.15089720000000 0.38695210000000 0.43873150000000 0.05599140000000 0.37368360000000 0.29783770000000 0.21045140000000 0.55010150000000 0.32018250000000 0.04346510000000 0.39382670000000 0.29305920000000 0.21769530000000 0.37041010000000 0.29942710000000 eigenvalues of H -0.00120057416 0.00305162073 0.0159105192 0.0261072228 0.0301593055 0.0584072108 0.0729706357 0.0763822354 0.0831059033 0.129387108 0.142380724 0.148481373 0.149154202 0.182014634 0.191940897 0.207291991 0.213640134 0.2206381 0.238487758 0.262702102 0.266033292 0.273419542 0.276035887 0.281453624 0.290426876 0.306208299 0.326296056 0.347624533 0.350876862 0.354986938 0.356932782 0.366675052 0.369047443 0.375197996 0.380961181 0.381651585 0.385152018 0.393396258 0.395653324 0.400380792 0.406715487 0.409330991 0.413565852 0.430820468 0.466430279 0.489661772 0.494633009 0.513518025 0.53083949 0.545692595 0.563360765 0.598355906 0.677464626 0.796846063 0.828841825 0.926268721 1.16139871 1.27713067 first 10 eigenvector componentes phi psi of H 1 -0.0613013241 -0.00408891507 2 0.694538776 0.0243260832 3 -0.343037847 0.017729597 4 -0.0632320893 -0.0115964006 5 0.0946939832 0.00534186032 6 -0.0515205589 0.00887567914 7 -0.301342711 0.00944936785 8 0.00129471821 0.0139100309 9 -0.102087012 -0.0202482608 10 -0.312045241 -0.00599026362 det of Hessian -5.02557163E-37 grad -0.00000770000000 0.00007310000000 0.00002870000000 -0.00014640000000 0.00057340000000 0.00007030000000 0.00017500000000 -0.00022760000000 0.00024790000000 -0.00034240000000 0.00078740000000 -0.00012320000000 -0.00008480000000 -0.00154730000000 -0.00054580000000 0.00105440000000 0.00152250000000 0.00005630000000 -0.00365870000000 -0.00139020000000 0.00020070000000 -0.00042770000000 0.00235780000000 0.00002780000000 -0.00072270000000 0.00019320000000 0.00011320000000 0.00042170000000 0.00012190000000 -0.00036000000000 0.00076660000000 -0.00363270000000 0.00034970000000 -0.00029950000000 -0.00021980000000 0.00003350000000 -0.00005980000000 0.00081750000000 -0.00039520000000 0.00025800000000 -0.00016380000000 0.00092500000000 -0.00346250000000 0.00611420000000 0.00013710000000 0.00221280000000 -0.00164170000000 -0.00008400000000 -0.00010770000000 0.00080520000000 0.00001970000000 0.00001980000000 0.00096620000000 0.00016550000000 -0.00021810000000 0.00059410000000 0.00094560000000 -0.00008070000000 gradcont 0.00003443889593 -0.00000162148808 -0.00012208163841 -0.00049941722573 0.00045311870654 0.00037743976095 -0.00025628165214 -0.00030744729983 -0.00011778473388 0.00008530648752 0.00002660885254 -0.00017545644748 0.00023802837501 0.00028008724737 0.00014724043264 0.00062207682250 0.00084682606132 -0.00053841069917 -0.00006384766810 -0.00069209315755 -0.00104681978245 0.00096235321170 -0.00019192943398 0.00068745993309 -0.00141141352111 -0.00134216084966 0.00047945386501 -0.00009375521654 -0.00188286736774 -0.00085756695265 0.00019771299037 -0.00214828960034 0.00053656124032 0.00035092646617 0.00091822386999 0.00004852150519 0.00000762840410 0.00109189334231 -0.00028519111344 0.00002971422854 0.00094205227403 0.00135451933563 -0.00112793209305 -0.00104715962090 -0.00003088331856 -0.00036465197484 -0.00005581753063 0.00010901472111 -0.00016791905465 0.00023474780852 -0.00018893491734 0.00028224798569 0.00060336825013 0.00034446223524 -0.00004595901340 0.00057078055674 -0.00032142554624 0.00021952762242 full gradient norm 0.00321573801 projector by dyadic product print rgeq leave out rgrad -0.00000023855546 0.00000028659296 0.00000039796899 -0.00000064454032 -0.00000061664705 -0.00000032643192 -0.00000021530105 0.00000048864079 -0.00000012870809 0.00000069780315 -0.00000222666508 -0.00000137262108 -0.00000349598365 0.00000339400795 0.00000132971759 0.00000863995432 -0.00000503780077 -0.00000081864439 0.00000834269924 0.00000251721670 0.00000027016224 0.00000197628891 -0.00000516229783 0.00000014119697 0.00000157470257 -0.00000066891239 -0.00000039406081 -0.00000090078116 0.00000020126667 0.00000059360414 0.00000038683330 0.00000835628896 -0.00000085924769 0.00000050152867 0.00000031261387 0.00000005214517 -0.00000010844370 -0.00000184379763 0.00000077114290 -0.00000070629252 0.00000073771662 -0.00000073370510 -0.00000167619031 -0.00001846418227 -0.00000055078717 -0.00000247715422 0.00000341987504 0.00000039151064 -0.00000015228218 -0.00000166517487 0.00000014586949 0.00000050316068 -0.00000198675161 -0.00000019552698 0.00000046886673 -0.00000152910709 -0.00000264668431 PES reduced grad norm 2.64803261E-05 tang from rgeq is 0.00004136084575 0.00084116184480 -0.00077463572323 -0.00128195928613 -0.00202067471498 -0.00003268868777 -0.00037147102667 0.00107164735715 -0.00005582105051 0.00156091533213 0.00051073770447 0.00230386974453 -0.00186239345359 0.00065166653229 0.00493524596598 0.01189938861822 -0.00492327396449 -0.00025093660490 -0.00623642864322 -0.09409575245948 -0.00057256002994 -0.00323879528278 0.13752309335075 -0.00187276520123 -0.00059134451303 -0.10220110403763 0.00005963911659 -0.00692234663386 -0.00995352082995 -0.00077669767553 0.00886262999474 -0.09435940706120 -0.00081556491043 0.00610878968610 -0.05697183712477 -0.00039691883281 -0.00631396216561 -0.06435441176059 -0.00020466042410 0.00360071834606 -0.06118519553551 0.00094151351645 0.00055682777635 0.15264494750726 -0.00019749697881 0.00051644331106 -0.01700332531460 0.00017377471608 0.00025993506200 -0.00081051223346 0.00038619459669 -0.00084296101243 -0.02346448871137 0.00020523306488 -0.00054692804412 -0.00034049834511 -0.00031076447135 0.00100533897975 test: rgeq*tang gives 1.1470679E-19 6.79426303E-19 -6.9476554E-19 -9.92510856E-19 3.05736542E-18 5.00080311E-20 -1.11437772E-20 -6.75032319E-19 1.11739528E-18 -3.69571063E-19 1.31395986E-18 -1.19246357E-18 3.29397217E-18 -2.39329159E-18 3.96623178E-19 1.378652E-18 5.59952306E-18 8.06491833E-18 -7.8333607E-18 -2.67238895E-19 -6.67546666E-18 9.06325254E-19 -1.08955966E-17 -2.08502454E-19 -2.12817028E-19 -1.74146798E-17 5.11698559E-18 -2.250818E-18 -1.21596874E-18 1.1660732E-17 5.31407295E-19 3.8692465E-18 2.40488536E-18 -8.79008441E-19 2.824749E-18 -2.54324289E-18 -1.06953791E-18 5.14403109E-18 -2.52479346E-18 3.98457533E-18 3.94958228E-18 3.27462937E-18 -3.17467949E-18 -9.15134396E-18 -4.7433845E-19 1.81095644E-18 -4.00985397E-18 4.76032516E-19 -3.71339244E-18 2.77826807E-19 9.08019319E-19 -7.52588774E-19 2.8176551E-18 2.03287907E-19 -7.18283939E-19 -1.19262239E-18 3.4270953E-18 tang * gmat * told 1.00219229 tcov is -0.00028968366535 -0.00136299741332 -0.00241773026225 -0.00148189825388 -0.00432451207938 0.04037241659106 0.09544023364963 -0.27569362830042 0.16457626051891 -0.27869508998714 0.46770926834277 -0.33058897167743 -1.23638390799734 -0.25348913200262 -0.17132653683241 1.89253802336745 1.14940816537292 -0.23165086037546 -3.29241321841178 -0.92607420712794 0.03533194797414 -0.25112047350536 1.00632620811606 0.13279131662387 -0.07842226575839 0.11221148607873 0.00373645967404 0.09826474303023 0.40369820297441 -0.06946594661847 1.20483128657085 -1.31207341426287 0.04525364151833 -0.02067372497482 -0.31368327312707 0.06487872688574 -0.13765474884341 0.08566530510521 -0.12869930316139 0.07059923995899 -0.07139160863747 -0.03403076497650 -0.90769871848196 3.85475296231242 -0.00404472539830 0.49067634719449 -1.45600302450932 -0.14141309258582 0.04025043159128 0.36236017290851 -0.05527227782654 -0.12292356278216 0.50551467566614 0.10141213817513 -0.20901177753392 0.33577048631445 0.68943121125036 -0.23917515213932 detK is 1.88748891E-34 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 3 |rgnorm| 2.64803261E-05 pred-step length 0.351111 pred-step by tangent would be 0.00001452224791 0.00029534117649 -0.00027198312342 -0.00045011000691 -0.00070948111985 -0.00001147735785 -0.00013042756364 0.00037626717522 -0.00001959938486 0.00054805454318 0.00017932562616 0.00080891400987 -0.00065390682788 0.00022880728782 0.00173281914636 0.00417800623713 -0.00172861564495 -0.00008810660228 -0.00218967869735 -0.03303805374180 -0.00020103212467 -0.00113717665053 0.04828587082947 -0.00065754846257 -0.00020762756331 -0.03588393183976 0.00002093994986 -0.00243051204896 -0.00349479065213 -0.00027270709755 0.00311176688008 -0.03313062577266 -0.00028635381126 0.00214486325548 -0.02000343870471 -0.00013936256831 -0.00221690156993 -0.02259554186767 -0.00007185852617 0.00126425181920 -0.02148279518967 0.00033057575228 0.00019550835738 0.05359532016422 -0.00006934336173 0.00018132892739 -0.00597005455453 0.00006101421434 0.00009126605955 -0.00028457976080 0.00013559717104 -0.00029597288404 -0.00823864009594 0.00007205958664 -0.00019203245250 -0.00011955271445 -0.00010911282430 0.00035298557452 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0417508157 Ag is ... 0.00000764710908 0.00015535475523 -0.00014313073153 -0.00023685925428 -0.00037328096923 -0.00000603752410 -0.00006862723762 0.00019799197135 -0.00001031913957 0.00028838213729 0.00009436388320 0.00042573541957 -0.00034388706343 0.00012040216183 0.00091185547926 0.00219753516145 -0.00091018980498 -0.00004640627272 -0.00115208795411 -0.01738083865851 -0.00010580655150 -0.00059845697206 0.02541089009124 -0.00034606687035 -0.00010918370696 -0.01887816312140 0.00001098752481 -0.00127888282275 -0.00183797764312 -0.00014346840749 0.00163710279003 -0.01742935309536 -0.00015066191889 0.00112857521260 -0.01052685810842 -0.00007333468698 -0.00116644358488 -0.01189085650744 -0.00003778981922 0.00066518087598 -0.01130530689946 0.00017396791030 0.00010300265711 0.02820520241087 -0.00003649245938 0.00009536079125 -0.00314167708509 0.00003210382345 0.00004804342239 -0.00014977572539 0.00007135571006 -0.00015574187204 -0.00433592454043 0.00003791215144 -0.00010105990280 -0.00006293025494 -0.00005741045235 0.00018574751160 tang*gmat*Ag 0.184759116 pred-step length set to 0.351111 pred-step by Branin used 0.00001453234979 0.00029523178253 -0.00027200159365 -0.00045012062713 -0.00070937259544 -0.00001147354003 -0.00013041726120 0.00037625834204 -0.00001961020096 0.00054803325664 0.00017932645450 0.00080905554915 -0.00065351324827 0.00022880886269 0.00173286436039 0.00417613366216 -0.00172969896009 -0.00008818916804 -0.00218939536046 -0.03303005415876 -0.00020107177767 -0.00113729070197 0.04829013676650 -0.00065765569169 -0.00020748962838 -0.03587552721529 0.00002088038135 -0.00243035274236 -0.00349284072463 -0.00027264330349 0.00311110383569 -0.03312224962229 -0.00028631364909 0.00214471241158 -0.02000494339048 -0.00013936316482 -0.00221667639512 -0.02259704736644 -0.00007181470353 0.00126409092166 -0.02148428545408 0.00033060369595 0.00019574333608 0.05360036885987 -0.00006934923760 0.00018122095035 -0.00597035426820 0.00006100919801 0.00009130036097 -0.00028462955203 0.00013560237305 -0.00029596744838 -0.00823986835230 0.00007204718023 -0.00019205138073 -0.00011959087647 -0.00010910119976 0.00035298931705 along NT |Ag| = 0.184759117 at node 3 ketten-point nach predictor phi & psi is { 168.11551, -117.870063 }, smallest SVD of gmat(i,j) is 0.00668822825 Product of SVD of gmat(i,i) is 1.71700162E-14 vector of singular values 2.6636666790 2.1667317624 1.6536899479 0.7967666798 0.3269062386 7.2083471750 5.3245064491 4.5430127457 4.1834506648 3.8056295931 3.7221044814 3.3959972683 3.1827263338 3.0705938176 2.9361597533 2.7924302809 2.7400341715 2.6690158568 2.3638292079 2.0688097099 1.8822538704 1.7156101847 1.5709426369 1.4257913990 1.1516538789 0.9386869816 0.8915551397 0.8800387278 0.7104136711 0.6576594123 0.6193689378 0.5570297077 0.5088745289 0.4702084678 0.4500501366 0.4146419565 0.4124761932 0.3108444562 0.2989307759 0.2645626961 0.2328265911 0.2552045396 0.2504267534 0.2483986496 0.1981185149 0.1957638409 0.1698296051 0.1630161694 0.1508983711 0.1142225611 0.0996088172 0.0842406965 0.0680065995 0.0546943308 0.0345498769 0.0267687115 0.0066882282 0.0116161965 4 1.08233960189116 1.50726532496237 109.15627858365187 1.23054943783671 120.69177230990942 1.08157143079537 108.61102947033743 -52.83323336636079 1.08081739003283 113.22868633927541 -174.03138729227749 1.35382748869412 115.59572947237935 -116.49237899415499 1.46577157786533 126.74763162761079 179.79822661627128 1.53161129609714 103.69242814178844 168.11551006878983 1.23437084560929 118.49798614231202 59.48084304083476 1.08526142782580 109.12158243938912 -79.57051682944264 0.99422319806477 118.03341845772913 12.06136017039744 1.52681400810070 113.82323545620142 41.83780017855118 1.07635645180953 109.86142705387044 -63.98581149505731 1.08448915212638 109.89616043108089 -183.30805768345130 1.08367180347396 111.69314830224016 55.02379902606032 1.34321471605975 118.56765020335712 -117.87006287843614 1.45518140705295 123.13466234133668 177.68076239770343 1.08232661487463 110.51496619239595 120.68757943694960 0.98981870127325 119.23496376204376 0.27362126983721 1.07692078805477 108.67922283835804 0.99417144629048 1.08372392978706 110.50031715178319 smallest SVD of gmat(i,j) is 0.00668822825 Product of SVD of gmat(i,i) is 1.71700162E-14 vector of singular values 2.6636666790 2.1667317624 1.6536899479 0.7967666798 0.3269062386 7.2083471750 5.3245064491 4.5430127457 4.1834506648 3.8056295931 3.7221044814 3.3959972683 3.1827263338 3.0705938176 2.9361597533 2.7924302809 2.7400341715 2.6690158568 2.3638292079 2.0688097099 1.8822538704 1.7156101847 1.5709426369 1.4257913990 1.1516538789 0.9386869816 0.8915551397 0.8800387278 0.7104136711 0.6576594123 0.6193689378 0.5570297077 0.5088745289 0.4702084678 0.4500501366 0.4146419565 0.4124761932 0.3108444562 0.2989307759 0.2645626961 0.2328265911 0.2552045396 0.2504267534 0.2483986496 0.1981185149 0.1957638409 0.1698296051 0.1630161694 0.1508983711 0.1142225611 0.0996088172 0.0842406965 0.0680065995 0.0546943308 0.0345498769 0.0267687115 0.0066882282 0.0116161965 kette( 4) angstroem,degree in Vri2 1 ch2 1.0823396 2 cc3 1.50726532 3 cch3 109.156279 4 oc4 1.23054944 5 occ4 120.691772 6 hc5 1.08157143 7 hcc5 108.611029 8 dih5 -52.8332334 9 hc6 1.08081739 10 hcc6 113.228686 11 dih6 -174.031387 12 nc7 1.35382749 13 ncc7 115.595729 14 dih7 -116.492379 15 cn8 1.46577158 16 cnc8 126.747632 17 dih8 179.798227 18 cc9 1.5316113 19 ccn9 103.692428 20 dih9 168.11551 21 oc10 1.23437085 22 occ10 118.497986 23 dih10 59.480843 24 hc11 1.08526143 25 hcn11 109.121582 26 dih11 -79.5705168 27 hn12 0.994223198 28 hnc12 118.033418 29 dih12 12.0613602 30 cc13 1.52681401 31 ccn13 113.823235 32 dih13 41.8378002 33 hc14 1.07635645 34 hcc14 109.861427 35 dih14 -63.9858115 36 hc15 1.08448915 37 hcc15 109.89616 38 dih15 -183.308058 39 hc16 1.0836718 40 hcc16 111.693148 41 dih16 55.023799 42 nc17 1.34321472 43 ncc17 118.56765 44 dih17 -117.870063 45 cn18 1.45518141 46 cnc18 123.134662 47 dih18 177.680762 48 hc19 1.08232661 49 hcn19 110.514966 50 dih19 120.687579 51 hn20 0.989818701 52 hnc20 119.234964 53 dih20 0.27362127 54 hc21 1.07692079 55 hcn21 108.679223 56 dih21 0.994171446 57 hc22 1.08372393 58 hcn22 110.500317 Energy -492.628433 at iter 2kete( 4) iterNT= 1 Diag of Hessian 0.37856900000000 0.33059130000000 0.25589530000000 0.81287640000000 0.64677920000000 0.38052470000000 0.25790380000000 0.20287880000000 0.37970850000000 0.27345560000000 0.19463190000000 0.52360300000000 0.69129040000000 0.14060640000000 0.38046670000000 0.56383130000000 0.06593040000000 0.31518790000000 0.55549160000000 0.42795670000000 0.79601120000000 0.68020460000000 0.16486510000000 0.36404850000000 0.31227110000000 0.26001110000000 0.53189630000000 0.34274560000000 0.05018440000000 0.31804080000000 0.53057910000000 0.41546210000000 0.39545340000000 0.27434190000000 0.21715990000000 0.37065670000000 0.26809660000000 0.21706000000000 0.37256060000000 0.26071670000000 0.21112640000000 0.55206090000000 0.75208490000000 0.15055830000000 0.38698520000000 0.43816810000000 0.05576170000000 0.37360440000000 0.29786630000000 0.21046500000000 0.54981790000000 0.32003120000000 0.04332390000000 0.39372160000000 0.29311190000000 0.21776430000000 0.37052270000000 0.29926330000000 eigenvalues of H -0.00160005905 0.00242529522 0.0154930194 0.0259672344 0.0299774329 0.0580514191 0.0723042534 0.0763680272 0.0831211988 0.128790077 0.142250813 0.148143318 0.148953492 0.181969356 0.19154417 0.207050404 0.213631545 0.220754602 0.239043805 0.262484861 0.265937073 0.272914064 0.276030438 0.281578408 0.291409166 0.305223292 0.325051081 0.34678593 0.350473833 0.35496955 0.356893611 0.365741292 0.368733901 0.375247534 0.380905315 0.381663086 0.384855675 0.393342631 0.395621818 0.40051965 0.406697056 0.409138396 0.41352593 0.4302493 0.466056032 0.489418087 0.494477987 0.512736682 0.530451682 0.545536389 0.56563593 0.597710906 0.676908395 0.794828321 0.830339826 0.918173132 1.16283551 1.27144143 first 10 eigenvector componentes phi psi of H 1 0.0599737658 -0.00451258623 2 -0.683579436 0.0265135657 3 0.335994992 0.0185241456 4 0.0616579205 -0.0111474301 5 -0.0914415313 0.00636657683 6 0.0503803226 0.00791673057 7 0.290555828 0.0105715037 8 -0.0030808256 0.0132808767 9 0.100158254 -0.0208487902 10 0.310333007 -0.00373472078 det of Hessian -4.84621129E-37 grad -0.00000160000000 0.00007300000000 0.00001980000000 -0.00013050000000 0.00046780000000 0.00007080000000 0.00017200000000 -0.00021890000000 0.00023520000000 -0.00032320000000 0.00078190000000 -0.00006650000000 -0.00008960000000 -0.00148530000000 -0.00050820000000 0.00103270000000 0.00147820000000 0.00007660000000 -0.00378910000000 -0.00123880000000 0.00023290000000 -0.00053640000000 0.00229570000000 0.00003520000000 -0.00068860000000 0.00020260000000 0.00010950000000 0.00041420000000 0.00011820000000 -0.00034350000000 0.00074090000000 -0.00358470000000 0.00033140000000 -0.00028570000000 -0.00018090000000 0.00003030000000 -0.00005970000000 0.00078580000000 -0.00036830000000 0.00024800000000 -0.00020060000000 0.00099700000000 -0.00337820000000 0.00582530000000 0.00014960000000 0.00221720000000 -0.00157090000000 -0.00006630000000 -0.00010630000000 0.00079710000000 0.00002140000000 0.00006850000000 0.00094370000000 0.00017230000000 -0.00023030000000 0.00056670000000 0.00089690000000 -0.00003190000000 gradcont 0.00003428899843 0.00003099934486 -0.00011178579100 -0.00043687193230 0.00036931430194 0.00037860751975 -0.00025562386445 -0.00026979494446 -0.00012311087296 0.00010950817911 0.00005387183163 -0.00006940857429 0.00019610365259 0.00025507135798 0.00016304972605 0.00055870672227 0.00085033042865 -0.00052427257132 -0.00008602171058 -0.00067787892993 -0.00096253932799 0.00091677157479 -0.00011688360452 0.00068468383311 -0.00138308772807 -0.00131582822559 0.00042391348935 -0.00009504506395 -0.00180661934277 -0.00086263554259 0.00020179731986 -0.00211499724582 0.00047766283776 0.00036287942148 0.00092789451348 0.00003022663122 0.00000231282864 0.00103388774413 -0.00021618622586 0.00000692184199 0.00092348705355 0.00133319154046 -0.00108647327505 -0.00111823643025 -0.00005747729855 -0.00033393337337 -0.00003391231210 0.00012197003487 -0.00018612235750 0.00028061902055 -0.00018379495177 0.00025636087690 0.00074621209525 0.00039398586402 -0.00006986901925 0.00066759405592 -0.00035437991041 0.00025706994049 full gradient norm 0.0031234774 projector by dyadic product print rgeq leave out rgrad 0.00000565953318 0.00000215696933 -0.00000773616033 0.00001131122570 -0.00009068339725 0.00000208476354 0.00000152613468 0.00000301641939 -0.00000611689599 0.00001061336182 0.00001364112678 0.00005203065379 -0.00001049612123 0.00002343125738 0.00002412404493 0.00001523887579 -0.00000800167166 0.00002102702188 -0.00022128977172 0.00011622941699 0.00003789391911 -0.00011835102044 -0.00000331905887 0.00000828966150 0.00001607537573 0.00001397730174 -0.00000102013442 0.00000303506052 -0.00000020548942 0.00000733571548 -0.00000457895877 -0.00004217297348 -0.00000967289500 0.00000618329950 0.00003325622875 -0.00000224273494 -0.00000162373458 -0.00001137184157 0.00001695591590 -0.00000370553829 -0.00004051477699 0.00009631722846 -0.00001102824904 -0.00014141045052 0.00001567412930 0.00006186963231 0.00002970190139 0.00001580782353 -0.00000166259074 0.00001206910185 0.00000237501650 0.00004972534523 0.00000171298797 0.00001108829770 -0.00001764574363 -0.00001281101059 -0.00002568653544 PES reduced grad norm 0.000368254765 tang from rgeq is 0.00005396599929 0.00082627525127 -0.00090892285739 -0.00122721297564 -0.00203165351210 -0.00004171764670 -0.00030367039932 0.00111408316214 -0.00006941043387 0.00164418225260 0.00034725348408 0.00219212066107 -0.00177044002906 0.00079693065162 0.00457461551724 0.01257019037981 -0.00578554085643 -0.00045895936440 -0.00523731637427 -0.10227943720265 -0.00068887349348 -0.00216589040113 0.13532098538046 -0.00189188271932 -0.00107101271376 -0.11020325319878 0.00011188446662 -0.00655126862886 -0.01439642950098 -0.00035599446952 0.00950496586524 -0.10239888002617 -0.00075187109147 0.00627883837765 -0.05478375833023 -0.00041769121645 -0.00651184683242 -0.06135119414587 -0.00048810465306 0.00427721342016 -0.05824321183928 0.00109929417679 -0.00052656472976 0.14966632156124 -0.00024527490002 0.00055892890338 -0.01594034556602 0.00017781515609 0.00033375545441 -0.00104001804217 0.00042131088890 -0.00098498939443 -0.02249654828707 0.00020354760574 -0.00058204754673 -0.00051902525274 -0.00034221510835 0.00109953811963 test: rgeq*tang gives 1.86760839E-19 5.54356594E-19 4.14538255E-19 1.43889722E-19 6.04230953E-18 -2.79388524E-20 1.22774779E-18 -2.07893649E-19 5.56288888E-19 -1.7295354E-19 1.27139645E-18 -2.16390448E-18 6.00163871E-18 -3.64012409E-19 -1.80142732E-18 -8.73470963E-18 -8.42014277E-18 1.63360892E-18 4.34019682E-18 -4.88399197E-18 -4.15893177E-19 1.16805843E-18 -2.34520659E-17 1.05786474E-18 7.15107566E-19 -5.6778736E-18 -5.99107065E-18 -1.43775902E-18 1.79118682E-18 -4.84044919E-18 -1.73101771E-18 -2.43564324E-17 5.94924178E-18 -5.28548559E-18 -5.31190243E-18 -1.85407571E-18 5.09355322E-18 6.37519348E-18 3.49263448E-18 -5.18021528E-18 8.51723392E-18 -3.2085608E-18 -1.14620498E-17 -8.45338881E-19 7.18283939E-19 -7.7537396E-18 -6.75932292E-19 2.13452303E-18 -3.17806762E-18 -8.67361738E-19 5.54065427E-19 -1.58861029E-18 -4.26459913E-18 4.21822408E-19 1.5449881E-18 -1.8973538E-19 4.91279109E-19 tang * gmat * told 1.00106361 tcov is -0.00033124730856 -0.00145115829462 -0.00266418450531 -0.00147559551726 -0.00442480098473 0.03925481042270 0.10161061232158 -0.26411948501910 0.16469079391233 -0.27987782366440 0.47217805395895 -0.32357524737498 -1.19862892633491 -0.27297272644452 -0.17651138504720 1.84858641906281 1.12738879066790 -0.24363928231853 -3.38954083642108 -0.93718086592469 0.03561984167787 -0.23585630791220 0.98448092246747 0.13035148552184 -0.06767569642307 0.10450430652229 0.00507973743628 0.10189919167010 0.41378965314965 -0.05816236372554 1.21918718053186 -1.34742808632816 0.04920814604277 -0.02344377760038 -0.31383825280040 0.06408400746617 -0.13127010768795 0.09712737198017 -0.12951767901573 0.08508338002856 -0.07535807119770 -0.03135357506312 -1.01256272013739 3.85129736502272 -0.00974059834379 0.51766378064175 -1.45157762565427 -0.14311962164908 0.03517234365354 0.37224048544622 -0.05234902411512 -0.12874876236374 0.50689609314331 0.09484682664630 -0.20317636419143 0.31964713183488 0.67034162126110 -0.22775982007006 detK is 1.3376252E-34 dstep by linsolve dstep norm Chartesian whould be 0.0041921714 dstep norm by gmat whould be 0.00775722745 dstep is -0.00001058557811 -0.00002806760781 0.00000584990015 -0.00002481904020 0.00021883105651 -0.00001544561489 0.00008683999919 -0.00012107247742 0.00000776552757 -0.00007555103742 -0.00021874512007 -0.00004159927429 -0.00005184928087 0.00014198293295 -0.00013274464732 -0.00027820080681 -0.00051107710532 -0.00014071505569 0.00061822494061 0.00176912508844 -0.00003778016497 0.00015966299808 0.00116252293127 -0.00003608894899 0.00000231715789 0.00205556691437 -0.00001215661273 -0.00005423964173 -0.00001710656390 0.00008720533330 -0.00028307453519 0.00196336474956 0.00000655885999 0.00001870429321 -0.00008326518864 0.00001812470712 0.00000145932070 0.00002634727220 -0.00002980158883 -0.00003555038862 0.00017741846025 -0.00011304052102 0.00001795555909 0.00167423031143 -0.00003433399399 -0.00018130282552 -0.00042171470439 -0.00004080335714 0.00007107911294 -0.00009760176516 -0.00002117148237 -0.00000251927578 -0.00092253054386 -0.00004569798028 0.00005551053121 -0.00010820670357 0.00002991240652 -0.00017231080124 dstep phi & psi is 0.00176912508844 0.00167423031143 point nach dstep addition in Bohr/radian 2.04531538173636 2.84829135394120 1.90514229565116 2.32537722194022 2.10668762161427 2.04385888832424 1.89570689355300 -0.92223494205191 2.04245716855837 1.97613781798238 -3.03763943165475 2.55832225718254 2.01747421562830 -2.03303356824641 2.76977483807544 2.21188527306367 3.13755994228687 2.89418593645555 1.81039249138327 2.93593827672936 2.33258567684357 2.06833966214316 1.03929906781400 2.05081133063947 1.90453320095846 -1.38671192851506 1.87879789593933 2.06001752387182 0.21049333904775 2.88534829397069 1.98630713405942 0.73217072400030 2.03402600813990 1.91746231246960 -1.11684634168697 2.04940615434146 1.91805127928505 -3.19930277995654 2.04781366253185 1.94937762430292 0.96052387098145 2.53819557688112 2.06941382193030 -2.05554644051404 2.74986072093896 2.14892396171451 3.10069258256690 2.04526062204636 1.92892109695889 2.10629800935491 1.87046558619541 2.08104016574748 0.00385306148129 2.03504019252998 1.89686576287578 0.01724335822911 2.04797188100914 1.92842203305574 ketten-point nach dstep addition phi & psi { 168.216873, -117.774137 }, Nr j in vri2 is = 4 hypo |dstep| 0.00775722745 rg 0.000368254765 smallest SVD of gmat(i,j) is 0.00668801211 Product of SVD of gmat(i,i) is 1.72012603E-14 vector of singular values 2.6638255784 2.1667188142 1.6535441518 0.7968324689 0.3269264248 7.2051199863 5.3246441027 4.5436459083 4.1839726693 3.8056952734 3.7221542543 3.3958988763 3.1827770131 3.0705732716 2.9364431468 2.7925713881 2.7400878699 2.6689108550 2.3640578448 2.0688169487 1.8821237468 1.7155216058 1.5711968916 1.4258053814 1.1517187354 0.9386763758 0.8916211830 0.8800979483 0.7104097271 0.6576639648 0.6193441842 0.5570373034 0.5089342014 0.4702487608 0.4500913354 0.4146660932 0.4124834857 0.3108439939 0.2989184556 0.2645495399 0.2328302612 0.2552041389 0.2504342807 0.2483908411 0.1981128148 0.1957744020 0.1698432543 0.1630357679 0.1510296188 0.1141963542 0.0996055246 0.0842461165 0.0679978929 0.0547147308 0.0345518993 0.0267801298 0.0066880121 0.0116107387 4 1.08233400024596 1.50725047222791 109.15661375824352 1.23053630416974 120.70431040597114 1.08156325733015 108.61600503582250 -52.84017030838583 1.08082149937195 113.22435758365964 -174.04392046454345 1.35380547531205 115.59275872739154 -116.48424397127117 1.46570133244185 126.73169189540006 179.76894405490387 1.53153683291631 103.72784982194952 168.21687347057360 1.23435085321230 118.50713415831731 59.54745069889960 1.08524233038152 109.12171520275743 -79.45274151983035 0.99421676506407 118.03031075515165 12.06038003647645 1.52686015516343 113.80701647992166 41.95029269321737 1.07635992260784 109.86249873093861 -63.99058223898398 1.08449874330578 109.89624404399837 -183.30654809594091 1.08365603315651 111.69111141499663 55.03396435511890 1.34315489760808 118.56867898112003 -117.77413654691505 1.45516323829062 123.12427445453984 177.65659992479607 1.08230502267366 110.51903872561057 120.68198726768981 0.98980749781025 119.23481941817278 0.22076416279270 1.07689660573148 108.68240335753939 0.98797165881315 1.08373975874669 110.49044447003132 smallest SVD of gmat(i,j) is 0.00668801211 Product of SVD of gmat(i,i) is 1.72012603E-14 vector of singular values 2.6638255784 2.1667188142 1.6535441518 0.7968324689 0.3269264248 7.2051199863 5.3246441027 4.5436459083 4.1839726693 3.8056952734 3.7221542543 3.3958988763 3.1827770131 3.0705732716 2.9364431468 2.7925713881 2.7400878699 2.6689108550 2.3640578448 2.0688169487 1.8821237468 1.7155216058 1.5711968916 1.4258053814 1.1517187354 0.9386763758 0.8916211830 0.8800979483 0.7104097271 0.6576639648 0.6193441842 0.5570373034 0.5089342014 0.4702487608 0.4500913354 0.4146660932 0.4124834857 0.3108439939 0.2989184556 0.2645495399 0.2328302612 0.2552041389 0.2504342807 0.2483908411 0.1981128148 0.1957744020 0.1698432543 0.1630357679 0.1510296188 0.1141963542 0.0996055246 0.0842461165 0.0679978929 0.0547147308 0.0345518993 0.0267801298 0.0066880121 0.0116107387 kette( 4) angstroem,degree in Vri2 1 ch2 1.082334 2 cc3 1.50725047 3 cch3 109.156614 4 oc4 1.2305363 5 occ4 120.70431 6 hc5 1.08156326 7 hcc5 108.616005 8 dih5 -52.8401703 9 hc6 1.0808215 10 hcc6 113.224358 11 dih6 -174.04392 12 nc7 1.35380548 13 ncc7 115.592759 14 dih7 -116.484244 15 cn8 1.46570133 16 cnc8 126.731692 17 dih8 179.768944 18 cc9 1.53153683 19 ccn9 103.72785 20 dih9 168.216873 21 oc10 1.23435085 22 occ10 118.507134 23 dih10 59.5474507 24 hc11 1.08524233 25 hcn11 109.121715 26 dih11 -79.4527415 27 hn12 0.994216765 28 hnc12 118.030311 29 dih12 12.06038 30 cc13 1.52686016 31 ccn13 113.807016 32 dih13 41.9502927 33 hc14 1.07635992 34 hcc14 109.862499 35 dih14 -63.9905822 36 hc15 1.08449874 37 hcc15 109.896244 38 dih15 -183.306548 39 hc16 1.08365603 40 hcc16 111.691111 41 dih16 55.0339644 42 nc17 1.3431549 43 ncc17 118.568679 44 dih17 -117.774137 45 cn18 1.45516324 46 cnc18 123.124274 47 dih18 177.6566 48 hc19 1.08230502 49 hcn19 110.519039 50 dih19 120.681987 51 hn20 0.989807498 52 hnc20 119.234819 53 dih20 0.220764163 54 hc21 1.07689661 55 hcn21 108.682403 56 dih21 0.987971659 57 hc22 1.08373976 58 hcn22 110.490444 Energy -492.628434 at iter 2kete( 4) iterNT= 2 Diag of Hessian 0.37858130000000 0.33061140000000 0.25588610000000 0.81295000000000 0.64670980000000 0.38054450000000 0.25788340000000 0.20284800000000 0.37969810000000 0.27348620000000 0.19464760000000 0.52369570000000 0.69141320000000 0.14059190000000 0.38054900000000 0.56349050000000 0.06589370000000 0.31528650000000 0.55450550000000 0.42818420000000 0.79618090000000 0.68014700000000 0.16467700000000 0.36409710000000 0.31229960000000 0.25996830000000 0.53192320000000 0.34271950000000 0.05010550000000 0.31799480000000 0.53057770000000 0.41614770000000 0.39544710000000 0.27432080000000 0.21720830000000 0.37063650000000 0.26810660000000 0.21708360000000 0.37258900000000 0.26068020000000 0.21114770000000 0.55230990000000 0.75247050000000 0.15042410000000 0.38703390000000 0.43836880000000 0.05577400000000 0.37365300000000 0.29782530000000 0.21041770000000 0.54986310000000 0.32002120000000 0.04330690000000 0.39377820000000 0.29308380000000 0.21774940000000 0.37048600000000 0.29931450000000 eigenvalues of H -0.00172192862 0.00238168827 0.0154767652 0.0259566257 0.0299748639 0.05803417 0.0721349067 0.0763627264 0.0830952731 0.128762383 0.142234916 0.14813596 0.148971262 0.181974698 0.191592764 0.207101066 0.213653834 0.220763492 0.239021242 0.262486658 0.265940611 0.272913539 0.2759879 0.28157439 0.291488443 0.30514619 0.324969735 0.346699493 0.350477225 0.35496758 0.356898036 0.365682424 0.368734351 0.375249085 0.380938523 0.38167911 0.384856097 0.393371975 0.395625307 0.400538739 0.406700183 0.409134555 0.413522125 0.430183991 0.466139094 0.489450503 0.494515034 0.512494321 0.530466469 0.545587485 0.565704179 0.597828163 0.676606663 0.794740721 0.83034224 0.918564137 1.16299008 1.27229294 first 10 eigenvector componentes phi psi of H 1 0.0599555878 0.00455834052 2 -0.683364602 -0.0264723376 3 0.335878481 -0.0184909237 4 0.0616446804 0.0110818013 5 -0.0916367007 -0.00640508564 6 0.0503475918 -0.00790801372 7 0.290959942 -0.0105558477 8 -0.00288994745 -0.0132671583 9 0.100152171 0.0208322734 10 0.309738161 0.00371562075 det of Hessian -5.10132512E-37 grad -0.00000740000000 0.00007010000000 0.00002750000000 -0.00014050000000 0.00054990000000 0.00006740000000 0.00016790000000 -0.00021830000000 0.00023780000000 -0.00032840000000 0.00075500000000 -0.00011820000000 -0.00008170000000 -0.00148370000000 -0.00052340000000 0.00101230000000 0.00145990000000 0.00005400000000 -0.00350870000000 -0.00133310000000 0.00019260000000 -0.00041040000000 0.00226080000000 0.00002670000000 -0.00069300000000 0.00018530000000 0.00010860000000 0.00040440000000 0.00011700000000 -0.00034510000000 0.00073530000000 -0.00348350000000 0.00033530000000 -0.00028710000000 -0.00021090000000 0.00003220000000 -0.00005740000000 0.00078390000000 -0.00037890000000 0.00024750000000 -0.00015690000000 0.00088720000000 -0.00332100000000 0.00586320000000 0.00013140000000 0.00212230000000 -0.00157420000000 -0.00008050000000 -0.00010340000000 0.00077220000000 0.00001900000000 0.00001900000000 0.00092650000000 0.00015880000000 -0.00020910000000 0.00056970000000 0.00090660000000 -0.00007740000000 gradcont 0.00003302307854 -0.00000165907907 -0.00011707881025 -0.00047915290446 0.00043457594520 0.00036281109148 -0.00024972971148 -0.00030406750019 -0.00011266284543 0.00008229035577 0.00001993102546 -0.00022815719604 0.00024102951393 0.00028278588292 0.00007687618618 0.00066130148668 0.00082950630047 -0.00058988347334 0.00008536053653 -0.00071193403617 -0.00091418031044 0.00085033197383 -0.00019569424421 0.00069467097863 -0.00133911555444 -0.00124442487634 0.00052366745246 -0.00008496209192 -0.00183602890459 -0.00073627002273 0.00013826999003 -0.00213750625494 0.00049522738693 0.00035966863807 0.00093606638422 0.00007428382585 -0.00000302150976 0.00110191861139 -0.00028191429080 0.00001612338058 0.00099055652897 0.00121620801657 -0.00099879340141 -0.00095535247592 -0.00004678535078 -0.00031671525442 -0.00006834857155 0.00010491389352 -0.00015655775621 0.00020047351441 -0.00016380318659 0.00023764180884 0.00053090390999 0.00033052804276 -0.00004796146583 0.00052266551763 -0.00030196493543 0.00020425217184 full gradient norm 0.00305842315 projector by dyadic product print rgeq leave out rgrad -0.00000024432149 0.00000027044765 0.00000035777117 -0.00000071752153 -0.00000059375016 -0.00000033219831 -0.00000013507121 0.00000044168961 -0.00000006462356 0.00000063783767 -0.00000226818434 -0.00000136504227 -0.00000372777900 0.00000344739231 0.00000130863278 0.00000939464476 -0.00000504011418 -0.00000077795273 0.00000806923990 0.00000254440594 0.00000038367038 0.00000166838314 -0.00000532935971 0.00000017464001 0.00000159431049 -0.00000062426748 -0.00000033903662 -0.00000088282593 0.00000028841603 0.00000071667004 0.00000048584133 0.00000834773889 -0.00000089351618 0.00000060762559 0.00000019251603 0.00000012282047 -0.00000015457192 -0.00000186752461 0.00000084445608 -0.00000060464625 0.00000089504851 -0.00000059763025 -0.00000199890925 -0.00001815086600 -0.00000060993112 -0.00000219627473 0.00000350373759 0.00000043319142 -0.00000025953045 -0.00000160026917 0.00000024718735 0.00000049393489 -0.00000201097350 -0.00000010541242 0.00000051203082 -0.00000152054309 -0.00000278803955 PES reduced grad norm 2.65205214E-05 tang from rgeq is 0.00005170835539 0.00081239740792 -0.00090653952400 -0.00123960619351 -0.00197909113198 -0.00004410270506 -0.00028735185077 0.00109574959341 -0.00006702451860 0.00163368211928 0.00031633660962 0.00221703581014 -0.00172406062789 0.00082905605746 0.00457228731867 0.01223778507388 -0.00617596673516 -0.00046742720206 -0.00511459455772 -0.09999734553997 -0.00071785785536 -0.00205900155555 0.13666664685923 -0.00190810195992 -0.00099065832886 -0.10781124301692 0.00009748862592 -0.00661434538917 -0.01394506590290 -0.00033610497901 0.00932314253437 -0.09998882208632 -0.00074286438897 0.00623268506715 -0.05520859258978 -0.00042357500025 -0.00643446414682 -0.06182626075741 -0.00046857985581 0.00421785657805 -0.05868983656910 0.00113162374327 -0.00062211018172 0.15108309925361 -0.00025851846510 0.00054482769171 -0.01595196930866 0.00017804729248 0.00033900613075 -0.00104662764754 0.00041982663247 -0.00098982259253 -0.02266685027238 0.00020361088947 -0.00057535078089 -0.00051602908560 -0.00034926237817 0.00111042513658 test: rgeq*tang gives 2.00674017E-20 -5.62218119E-20 5.80933907E-19 -1.26631426E-19 1.13248305E-18 -1.09029022E-19 -3.06864155E-19 6.82496797E-19 -6.24660329E-19 -4.69520951E-19 -2.40218544E-18 -5.27754466E-19 1.33780913E-18 -1.30061909E-18 1.31713623E-18 -4.45920495E-18 -4.78213626E-18 -5.92436019E-18 7.54706356E-18 -1.35288102E-17 -1.33458511E-17 -8.76509694E-18 2.61880353E-17 -3.62913913E-19 1.9653282E-18 8.02817827E-18 -5.89151119E-19 -4.57546022E-18 -2.29222667E-18 -2.30842948E-18 1.03560366E-18 1.67305948E-17 -2.12314102E-18 2.06136056E-18 -5.89852569E-18 8.766791E-20 7.54754002E-18 -6.78261633E-18 3.14312751E-18 -4.48157191E-18 7.96930948E-18 3.93531507E-18 6.6509027E-18 -2.78470552E-17 3.7947076E-19 -3.27462937E-18 -7.60635587E-19 1.20448085E-18 -2.87991202E-18 -5.55653613E-19 1.45869661E-18 -2.58683862E-18 -6.14903568E-18 -3.5914197E-19 -1.11130723E-18 -1.07064965E-18 1.24852656E-18 tang * gmat * told 1.00101918 tcov is -0.00033092177863 -0.00143272396652 -0.00263523020044 -0.00146585990734 -0.00433721787826 0.03988991210980 0.09884243657153 -0.26507194357506 0.16370920225507 -0.27723989898579 0.47049757183488 -0.32310382421481 -1.19482320596305 -0.26817976365073 -0.17546476808703 1.84377939676725 1.13620357021233 -0.24379801750595 -3.37564246216559 -0.91599412358176 0.03571082336944 -0.23503971150518 0.98974319737704 0.13006268612797 -0.07001775802964 0.10460898272526 0.00497539483189 0.10187954969480 0.40592276044735 -0.05844022899802 1.22434752081376 -1.34697891160033 0.04903064046195 -0.02355795483316 -0.31429916080137 0.06433592778080 -0.13194365502061 0.09714367339900 -0.12962233128375 0.08540873650009 -0.07452504638686 -0.03187738996479 -1.01444871913937 3.86199118202271 -0.01019090440108 0.51746207459468 -1.44115769820252 -0.14341963651838 0.03470974963594 0.37525729679605 -0.05250058747702 -0.12863509134484 0.51091500489755 0.09504599435741 -0.20321544714824 0.32274430973439 0.66802687608811 -0.22629355452702 detK is 1.31960891E-34 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 4 |rgnorm| 2.65205214E-05 pred-step length 0.351111 pred-step by tangent would be 0.00001815537237 0.00028524166629 -0.00031829599881 -0.00043523937021 -0.00069488066644 -0.00001548494488 -0.00010089239568 0.00038472973549 -0.00002353304575 0.00057360376258 0.00011106926334 0.00077842566033 -0.00060533665112 0.00029109070139 0.00160538037275 0.00429682095508 -0.00216844985635 -0.00016411883234 -0.00179579040976 -0.03511016798988 -0.00025204778945 -0.00072293809517 0.04798516304539 -0.00066995558725 -0.00034783103651 -0.03785371334691 0.00003422932894 -0.00232236942394 -0.00489626603423 -0.00011801015528 0.00327345789838 -0.03510717531155 -0.00026082785848 0.00218836428661 -0.01938434415279 -0.00014872184191 -0.00225921114105 -0.02170788024080 -0.00016452354175 0.00148093584097 -0.02060664720761 0.00039732554412 -0.00021842972801 0.05304693806203 -0.00009076867680 0.00019129499567 -0.00560091189593 0.00006251436291 0.00011902878158 -0.00036748247995 0.00014740574875 -0.00034753760028 -0.00795858046599 0.00007149002301 -0.00020201198803 -0.00018118348827 -0.00012262986286 0.00038988248013 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.042380151 Ag is ... 0.00000650180753 0.00010200989648 -0.00011390553430 -0.00015576213689 -0.00024858680357 -0.00000553887614 -0.00003610182024 0.00013767278805 -0.00000842731308 0.00020525231962 0.00003975448847 0.00027864866706 -0.00021638385012 0.00010416924959 0.00057452262140 0.00153646085380 -0.00077665339014 -0.00005878616239 -0.00064243746263 -0.01255894744797 -0.00009023354135 -0.00025871248573 0.01717467062118 -0.00023981361793 -0.00012436418367 -0.01354047234438 0.00001220955339 -0.00083100156223 -0.00175088346559 -0.00004218775466 0.00117098256761 -0.01255761787246 -0.00009331122154 0.00078299698738 -0.00693774658108 -0.00005322668776 -0.00080830539747 -0.00776925525303 -0.00005884489477 0.00052984252952 -0.00737516430988 0.00014221712392 -0.00007809307137 0.01898650296491 -0.00003248668746 0.00006839842922 -0.00200451646827 0.00002236777165 0.00004261903145 -0.00013153509514 0.00005275044787 -0.00012436895601 -0.00284874515087 0.00002557521773 -0.00007230225274 -0.00006485768385 -0.00004387194177 0.00013952718423 tang*gmat*Ag 0.125646991 pred-step length set to 0.351111 pred-step by Branin used 0.00001816880846 0.00028505892595 -0.00031830038446 -0.00043526548871 -0.00069465698601 -0.00001547796967 -0.00010088380106 0.00038471617411 -0.00002354948783 0.00057356205425 0.00011109090564 0.00077866258559 -0.00060466827276 0.00029109307458 0.00160545993125 0.00429352343116 -0.00217029904809 -0.00016427347629 -0.00179524280883 -0.03509502699338 -0.00025215079388 -0.00072295243752 0.04799331564609 -0.00067014098352 -0.00034752628760 -0.03783782394171 0.00003411867177 -0.00232217089681 -0.00489271117198 -0.00011789048364 0.00327222205437 -0.03509131159538 -0.00026075113797 0.00218802574990 -0.01938700711545 -0.00014873794571 -0.00225874818417 -0.02171059509193 -0.00016443759948 0.00148060480009 -0.02060933781340 0.00039741497634 -0.00021822517047 0.05305634383966 -0.00009078158644 0.00019113422758 -0.00560146937903 0.00006250504298 0.00011909565395 -0.00036756485635 0.00014740712944 -0.00034753962357 -0.00796060246141 0.00007146800798 -0.00020204316661 -0.00018123988296 -0.00012259681690 0.00038989814370 along NT |Ag| = 0.125646993 at node 4 ketten-point nach predictor phi & psi is { 166.206077, -114.734232 }, smallest SVD of gmat(i,j) is 0.0067400293 Product of SVD of gmat(i,i) is 1.83527484E-14 vector of singular values 2.6632139658 2.1667301556 1.6541715525 0.7966114561 0.3268692126 7.2477059381 5.3254844366 4.5253292852 4.1879496296 3.8085748614 3.7224719068 3.3973971290 3.1808743110 3.0677610043 2.9320715812 2.7940221096 2.7433652992 2.6725188082 2.3633323342 2.0692775951 1.8825970035 1.7176415852 1.5648227810 1.4314917212 1.1510526915 0.9355003068 0.8909151821 0.8808383120 0.7088103269 0.6575252874 0.6215995642 0.5575035830 0.5082291334 0.4702027585 0.4499387666 0.4129357395 0.4144539909 0.3109102869 0.2986341727 0.2648194672 0.2332705081 0.2554755865 0.2501012799 0.2482625941 0.1985051319 0.1959418105 0.1702555982 0.1621570588 0.1558928986 0.1156342541 0.0995567578 0.0852135534 0.0689327490 0.0546287382 0.0345076538 0.0266537425 0.0067400293 0.0115231773 5 1.08234361476278 1.50740131887502 109.13837648945521 1.23030597165390 120.66450949215535 1.08155506674351 108.61022481975576 -52.81812769512828 1.08080903752299 113.25722026891184 -174.03755542445842 1.35421752569735 115.55811378708876 -116.46756556652321 1.46655090502373 126.97769266915154 179.64459507820379 1.53144990315950 103.62498998500563 166.20607652637872 1.23421742079408 118.46571203453777 62.29726515156078 1.08488770713960 109.10180341305393 -81.62068915444289 0.99423481988282 117.89726016242594 11.78004833377381 1.52679777022276 113.99450099471913 39.93970862564873 1.07622193908474 109.98786337284511 -65.10137593269414 1.08442003459552 109.76682730505991 -184.55047357506209 1.08356901654948 111.77594382182592 53.85313627070484 1.34336520050070 118.55617559977162 -114.73423194495943 1.45511519875673 123.13522563918556 177.33565936781977 1.08233809890914 110.52586240399326 120.66092735256062 0.98988550228305 119.21490686437453 -0.23534476416084 1.07693442496252 108.67082713672346 0.97758737835949 1.08367488332237 110.51278398827856 smallest SVD of gmat(i,j) is 0.0067400293 Product of SVD of gmat(i,i) is 1.83527484E-14 vector of singular values 2.6632139658 2.1667301556 1.6541715525 0.7966114561 0.3268692126 7.2477059381 5.3254844366 4.5253292852 4.1879496296 3.8085748614 3.7224719068 3.3973971290 3.1808743110 3.0677610043 2.9320715812 2.7940221096 2.7433652992 2.6725188082 2.3633323342 2.0692775951 1.8825970035 1.7176415852 1.5648227810 1.4314917212 1.1510526915 0.9355003068 0.8909151821 0.8808383120 0.7088103269 0.6575252874 0.6215995642 0.5575035830 0.5082291334 0.4702027585 0.4499387666 0.4129357395 0.4144539909 0.3109102869 0.2986341727 0.2648194672 0.2332705081 0.2554755865 0.2501012799 0.2482625941 0.1985051319 0.1959418105 0.1702555982 0.1621570588 0.1558928986 0.1156342541 0.0995567578 0.0852135534 0.0689327490 0.0546287382 0.0345076538 0.0266537425 0.0067400293 0.0115231773 kette( 5) angstroem,degree in Vri2 1 ch2 1.08234361 2 cc3 1.50740132 3 cch3 109.138376 4 oc4 1.23030597 5 occ4 120.664509 6 hc5 1.08155507 7 hcc5 108.610225 8 dih5 -52.8181277 9 hc6 1.08080904 10 hcc6 113.25722 11 dih6 -174.037555 12 nc7 1.35421753 13 ncc7 115.558114 14 dih7 -116.467566 15 cn8 1.46655091 16 cnc8 126.977693 17 dih8 179.644595 18 cc9 1.5314499 19 ccn9 103.62499 20 dih9 166.206077 21 oc10 1.23421742 22 occ10 118.465712 23 dih10 62.2972652 24 hc11 1.08488771 25 hcn11 109.101803 26 dih11 -81.6206892 27 hn12 0.99423482 28 hnc12 117.89726 29 dih12 11.7800483 30 cc13 1.52679777 31 ccn13 113.994501 32 dih13 39.9397086 33 hc14 1.07622194 34 hcc14 109.987863 35 dih14 -65.1013759 36 hc15 1.08442003 37 hcc15 109.766827 38 dih15 -184.550474 39 hc16 1.08356902 40 hcc16 111.775944 41 dih16 53.8531363 42 nc17 1.3433652 43 ncc17 118.556176 44 dih17 -114.734232 45 cn18 1.4551152 46 cnc18 123.135226 47 dih18 177.335659 48 hc19 1.0823381 49 hcn19 110.525862 50 dih19 120.660927 51 hn20 0.989885502 52 hnc20 119.214907 53 dih20 -0.235344764 54 hc21 1.07693442 55 hcn21 108.670827 56 dih21 0.977587378 57 hc22 1.08367488 58 hcn22 110.512784 Energy -492.627867 at iter 2kete( 5) iterNT= 1 Diag of Hessian 0.37856560000000 0.33040280000000 0.25592520000000 0.81383380000000 0.64728670000000 0.38057100000000 0.25791970000000 0.20287750000000 0.37970820000000 0.27347750000000 0.19448000000000 0.52253470000000 0.69252250000000 0.13924310000000 0.37907090000000 0.56658280000000 0.06399240000000 0.31461720000000 0.53923590000000 0.43141820000000 0.79728180000000 0.67594700000000 0.16354470000000 0.36484730000000 0.31292040000000 0.26125380000000 0.53176570000000 0.34273750000000 0.05021220000000 0.31807750000000 0.52939310000000 0.41404100000000 0.39570790000000 0.27444070000000 0.21528210000000 0.37088270000000 0.26903040000000 0.21693790000000 0.37276130000000 0.26069560000000 0.21090070000000 0.55163830000000 0.74792030000000 0.15005890000000 0.38709250000000 0.43779860000000 0.05549360000000 0.37356990000000 0.29785830000000 0.21042700000000 0.54955620000000 0.31983390000000 0.04309100000000 0.39367200000000 0.29314210000000 0.21781980000000 0.37061120000000 0.29914270000000 eigenvalues of H -0.00210670545 0.00172883016 0.0149995782 0.0258075551 0.0297216028 0.0576079484 0.0716101112 0.0763580012 0.0831046484 0.128182488 0.14209333 0.147807575 0.148844607 0.181925821 0.191174571 0.206835906 0.213579363 0.220867174 0.239492282 0.262216044 0.265794161 0.272274098 0.27599527 0.281677223 0.29259352 0.304091733 0.323380837 0.345387372 0.35033322 0.354939025 0.356857755 0.364785509 0.368508764 0.37530928 0.38088189 0.381694902 0.384619215 0.393322902 0.39558804 0.400774438 0.406679986 0.408810345 0.413472148 0.429757687 0.465731618 0.489098072 0.494375329 0.511820798 0.530035399 0.545400126 0.567818627 0.59722397 0.676067605 0.792690192 0.831754045 0.910648443 1.16406957 1.26553946 first 10 eigenvector componentes phi psi of H 1 0.0579469825 -0.00487903483 2 -0.665391067 0.0281333379 3 0.325090006 0.0189270004 4 0.0593583176 -0.0104180684 5 -0.0871600277 0.00757830615 6 0.0486092555 0.00695448273 7 0.276662228 0.0113799279 8 -0.00479209592 0.0125583571 9 0.097139181 -0.0210805037 10 0.304958894 -0.0016741616 det of Hessian -4.08090762E-37 grad -0.00000090000000 0.00006800000000 0.00001810000000 -0.00012480000000 0.00043630000000 0.00006740000000 0.00016280000000 -0.00020790000000 0.00022250000000 -0.00030720000000 0.00074350000000 -0.00005740000000 -0.00008890000000 -0.00140650000000 -0.00047830000000 0.00098510000000 0.00140990000000 0.00007050000000 -0.00360710000000 -0.00116520000000 0.00022000000000 -0.00051660000000 0.00217110000000 0.00003210000000 -0.00065160000000 0.00019110000000 0.00010480000000 0.00039360000000 0.00011170000000 -0.00032450000000 0.00071350000000 -0.00340610000000 0.00030990000000 -0.00026510000000 -0.00016860000000 0.00002870000000 -0.00005980000000 0.00073590000000 -0.00034730000000 0.00023890000000 -0.00019730000000 0.00094900000000 -0.00320390000000 0.00553820000000 0.00014240000000 0.00210480000000 -0.00149300000000 -0.00006280000000 -0.00010120000000 0.00075700000000 0.00002050000000 0.00006550000000 0.00089210000000 0.00016360000000 -0.00021880000000 0.00053790000000 0.00085120000000 -0.00002740000000 gradcont 0.00003333508625 0.00003016425749 -0.00010511150589 -0.00041363179897 0.00034555063215 0.00035891195175 -0.00024675786375 -0.00026055208010 -0.00011804012110 0.00010663269833 0.00004736935104 -0.00011055243394 0.00019315080504 0.00025382886560 0.00009734707920 0.00058507211248 0.00082286208382 -0.00056584283449 0.00005477033600 -0.00068777782450 -0.00082975128539 0.00079964523691 -0.00012551907986 0.00067491709862 -0.00129455146755 -0.00120661013108 0.00045842127327 -0.00008603895138 -0.00173852358415 -0.00073640095222 0.00014288029725 -0.00207797775798 0.00042422963225 0.00037061444011 0.00093573826667 0.00005081828391 -0.00000714150339 0.00102102455194 -0.00020015775730 -0.00000760932051 0.00095469544752 0.00118965029878 -0.00095135574496 -0.00100391069761 -0.00007267559195 -0.00028553773430 -0.00004722577627 0.00011816257768 -0.00017195803920 0.00023539411888 -0.00015862055202 0.00021139208293 0.00065049168793 0.00037485824214 -0.00006956437421 0.00060418578185 -0.00032811927998 0.00023848425525 full gradient norm 0.00293040058 projector by dyadic product print rgeq leave out rgrad 0.00000593711512 0.00000127918689 -0.00000783388495 0.00000875950751 -0.00008968633937 0.00000268316891 0.00000224567588 0.00000110353646 -0.00000477513723 0.00000718941441 0.00001994460980 0.00005423358659 -0.00001439902141 0.00001444113285 0.00002304914867 0.00002684295097 0.00001017750029 0.00001816070491 -0.00024689367912 0.00011098290229 0.00003634094201 -0.00012287647389 0.00000585636899 0.00000675552152 0.00001207169221 0.00001345288807 0.00000071081630 0.00000635994513 0.00000018429470 0.00000592127056 0.00001139900554 -0.00006970570075 -0.00001132652954 0.00000979918051 0.00003309489616 -0.00000194913676 -0.00000510307901 -0.00001488596940 0.00001553862676 0.00000184071527 -0.00004652982338 0.00010072619944 -0.00003265739539 -0.00008131922550 0.00001626701409 0.00007488409593 0.00001446600356 0.00001453012968 -0.00000265123718 0.00001764851624 0.00000258204312 0.00004781780571 0.00000492537201 0.00001176889173 -0.00001851967938 -0.00000789039697 -0.00001770302723 PES reduced grad norm 0.000374837205 tang from rgeq is 0.00006541693440 0.00081349692693 -0.00105644600421 -0.00115530709311 -0.00207684265489 -0.00005346714347 -0.00022908028535 0.00115016375560 -0.00008327807653 0.00173328029904 0.00014941852985 0.00206401747781 -0.00168557938214 0.00098750641553 0.00418493068252 0.01336297875641 -0.00677537274108 -0.00062523202273 -0.00395667327373 -0.11121409152894 -0.00080145221928 -0.00103089619136 0.13359465363685 -0.00187958658303 -0.00165106831190 -0.11896956713388 0.00015435960619 -0.00623972732907 -0.01912593768683 0.00004266339721 0.01016574599547 -0.11138639077455 -0.00064300121117 0.00632389409902 -0.05124506488249 -0.00043296127225 -0.00675224021499 -0.05681064450140 -0.00080675444719 0.00502996895695 -0.05385779986325 0.00124247794851 -0.00161554526582 0.14670132256108 -0.00030419723927 0.00057776258394 -0.01434357792083 0.00018006691079 0.00040691404065 -0.00126250932354 0.00044994454032 -0.00112918415610 -0.02082909801668 0.00019885794176 -0.00060761776631 -0.00069153681616 -0.00037793541637 0.00119161945022 test: rgeq*tang gives 1.25622265E-19 2.5875533E-19 1.26294763E-18 3.32989827E-19 -3.88152848E-19 -1.97567126E-19 -6.80538034E-20 1.17388179E-18 -2.89526449E-19 8.39939046E-19 -1.20299854E-18 2.12393512E-19 -1.83958351E-18 1.93229391E-18 5.6931202E-18 6.21012793E-18 -4.15024968E-18 5.4207991E-18 -8.61517211E-18 3.22876254E-17 2.7045762E-18 4.1750254E-18 -9.54172027E-18 -5.4638125E-18 2.94926284E-17 4.52716346E-17 -3.4176853E-18 1.89671853E-18 1.76505123E-18 8.50180204E-18 -4.35883155E-18 -4.03335914E-17 2.90082315E-18 2.83904268E-18 -4.46550476E-18 -2.31028236E-18 2.78075623E-18 -1.70804194E-18 -2.60081466E-18 -4.62408521E-18 1.20156918E-18 -1.77368699E-18 6.01054579E-18 8.03326047E-18 2.0464316E-18 -6.8101449E-18 5.69206141E-18 -7.28448335E-19 6.26126755E-18 1.5449881E-18 -1.31565393E-18 -5.95464162E-19 -1.2493736E-18 -4.86196912E-19 8.94466792E-19 -2.33103467E-18 -1.21972744E-18 tang * gmat * told 0.999697223 tcov is -0.00037974004591 -0.00156274488198 -0.00295457536380 -0.00147363177891 -0.00459009435294 0.03808084837503 0.10777932134545 -0.24821098083177 0.16315089067553 -0.27870064431767 0.47426318725901 -0.31031729644636 -1.13802015161137 -0.29546211025777 -0.17812527339922 1.77506266971777 1.09273260794644 -0.25455252620837 -3.43829047183387 -0.94954926299753 0.03546398965124 -0.21469100620330 0.96071188433458 0.12684101977326 -0.05645041491866 0.09268108154183 0.00655903923450 0.10372635544764 0.42435661080766 -0.04946534755134 1.23996740145114 -1.37913554566290 0.05250528706484 -0.02847925664195 -0.31180373072537 0.06328785482318 -0.12683143332942 0.11110966247942 -0.13027396271321 0.09989013123541 -0.07577083457998 -0.02680827885788 -1.13196771295977 3.84559893666126 -0.01822162553669 0.55190143256428 -1.42052258118284 -0.14472071231985 0.03003163302672 0.38947110502966 -0.04833653520368 -0.13326264318096 0.51357698679630 0.08613070007715 -0.19306043120820 0.30228223417728 0.63441047678568 -0.21358391778905 detK is 8.37560856E-35 dstep by linsolve dstep norm Chartesian whould be 0.00400161761 dstep norm by gmat whould be 0.00799246503 dstep is -0.00001142849317 -0.00002113894141 0.00000323791425 -0.00002234179702 0.00020525362397 -0.00001553712013 0.00008760699954 -0.00011703694418 0.00000945933700 -0.00006973605151 -0.00021713179062 -0.00004564728243 -0.00005980899537 0.00014527186410 -0.00013369225467 -0.00022145545786 -0.00054021976353 -0.00012800838136 0.00064486047590 0.00162613797504 -0.00003872749924 0.00018363838084 0.00128146708879 -0.00003000606179 -0.00000065550994 0.00191139347939 -0.00001222520238 -0.00007835617337 -0.00008661726553 0.00008723836749 -0.00028111007055 0.00180695557322 0.00001414414965 -0.00000904469675 0.00017934874493 0.00001591200452 0.00000409780203 0.00031040472921 -0.00003355769209 -0.00002839955144 0.00044138996708 -0.00010799883896 -0.00000829238359 0.00164691791411 -0.00003311712640 -0.00016919614894 -0.00028477946305 -0.00003928629977 0.00006690583671 -0.00009097499045 -0.00002120948194 -0.00000567738980 -0.00071803286081 -0.00004355584798 0.00005582185806 -0.00010336385632 0.00002944522816 -0.00017054376441 dstep phi & psi is 0.00162613797504 0.00164691791411 point nach dstep addition in Bohr/radian 2.04532212205166 2.84855527392572 1.90482723318094 2.32491961465449 2.10619821825224 2.04382787323444 1.89569361675148 -0.92196726282198 2.04244307840755 1.97664164398513 -3.03774547253972 2.55905527248570 2.01680973836018 -2.03259720330774 2.77124660575203 2.21595734103697 3.13484942347525 2.89389365459789 1.80924210905034 2.90246938771101 2.33229479855044 2.06780034808647 1.08857385054889 2.05011118359415 1.90418501916091 -1.42263835897738 1.87881978940873 2.05761699680165 0.20551401061023 2.88531764185454 1.98929824604323 0.69888636797813 2.03377940115159 1.91964129352276 -1.13605400005750 2.04927332840026 1.91579662890291 -3.22070297031926 2.04761566724028 1.95082982955157 0.94035592313513 2.53848499301850 2.06918730437624 -2.00084317876027 2.74973682222613 2.14894589979315 3.09480633372482 2.04528384078955 1.92910709844956 2.10583946950810 1.87059178384291 2.08068694873412 -0.00482557384093 2.03506810468999 1.89671954156723 0.01695875448983 2.04787872942039 1.92864138743503 ketten-point nach dstep addition phi & psi { 166.299247, -114.63987 }, Nr j in vri2 is = 5 hypo |dstep| 0.00799246503 rg 0.000374837205 smallest SVD of gmat(i,j) is 0.00673973751 Product of SVD of gmat(i,i) is 1.83945253E-14 vector of singular values 2.6633622146 2.1667171878 1.6540353661 0.7966720369 0.3268876905 7.2448980817 5.3255682388 4.5258442340 4.1884201458 3.8086843899 3.7224995141 3.3973007963 3.1809110283 3.0677480987 2.9323553977 2.7941594024 2.7434370833 2.6724011561 2.3635678021 2.0692819395 1.8824754164 1.7175375360 1.5650635683 1.4315162109 1.1511078195 0.9354911207 0.8910239164 0.8808705425 0.7088045713 0.6575278812 0.6215760101 0.5575171021 0.5082881098 0.4702318150 0.4499855407 0.4129422482 0.4144727028 0.3109129814 0.2986271795 0.2648047945 0.2332750801 0.2554756133 0.2501053784 0.2482555155 0.1984995523 0.1959514977 0.1702872335 0.1621724140 0.1560652230 0.1156133807 0.0995522212 0.0852240608 0.0689242895 0.0546506574 0.0345072745 0.0266648867 0.0067397375 0.0115188421 5 1.08233756706625 1.50739013263195 109.13856200827733 1.23029414888722 120.67626965862966 1.08154684485581 108.61524433112388 -52.82483341812870 1.08081404318723 113.25322468744962 -174.04999615975518 1.35419337020220 115.55468698405082 -116.45924210176385 1.46648015814817 126.96500420596787 179.61364276550407 1.53138216405936 103.66193776893583 166.29924736997609 1.23419692708952 118.47623373879775 62.37068780790239 1.08487182861975 109.10176585510038 -81.51117437423655 0.99422835058605 117.89277068435844 11.77508552998740 1.52684393476643 113.97839457397299 40.04323955456372 1.07622942384441 109.98734514989047 -65.09110000646913 1.08442845486345 109.76706209182345 -184.53268869399960 1.08355125858831 111.77431664737551 53.87842605313356 1.34330804999157 118.55570048118589 -114.63987049854566 1.45509767393282 123.12553141386630 177.31934270636862 1.08231730950015 110.52969582609133 120.65571486952597 0.98987427871155 119.21458157389786 -0.27648501695579 1.07691137620652 108.67402549361940 0.97166506559249 1.08369046506192 110.50301255027981 smallest SVD of gmat(i,j) is 0.00673973751 Product of SVD of gmat(i,i) is 1.83945253E-14 vector of singular values 2.6633622146 2.1667171878 1.6540353661 0.7966720369 0.3268876905 7.2448980817 5.3255682388 4.5258442340 4.1884201458 3.8086843899 3.7224995141 3.3973007963 3.1809110283 3.0677480987 2.9323553977 2.7941594024 2.7434370833 2.6724011561 2.3635678021 2.0692819395 1.8824754164 1.7175375360 1.5650635683 1.4315162109 1.1511078195 0.9354911207 0.8910239164 0.8808705425 0.7088045713 0.6575278812 0.6215760101 0.5575171021 0.5082881098 0.4702318150 0.4499855407 0.4129422482 0.4144727028 0.3109129814 0.2986271795 0.2648047945 0.2332750801 0.2554756133 0.2501053784 0.2482555155 0.1984995523 0.1959514977 0.1702872335 0.1621724140 0.1560652230 0.1156133807 0.0995522212 0.0852240608 0.0689242895 0.0546506574 0.0345072745 0.0266648867 0.0067397375 0.0115188421 kette( 5) angstroem,degree in Vri2 1 ch2 1.08233757 2 cc3 1.50739013 3 cch3 109.138562 4 oc4 1.23029415 5 occ4 120.67627 6 hc5 1.08154684 7 hcc5 108.615244 8 dih5 -52.8248334 9 hc6 1.08081404 10 hcc6 113.253225 11 dih6 -174.049996 12 nc7 1.35419337 13 ncc7 115.554687 14 dih7 -116.459242 15 cn8 1.46648016 16 cnc8 126.965004 17 dih8 179.613643 18 cc9 1.53138216 19 ccn9 103.661938 20 dih9 166.299247 21 oc10 1.23419693 22 occ10 118.476234 23 dih10 62.3706878 24 hc11 1.08487183 25 hcn11 109.101766 26 dih11 -81.5111744 27 hn12 0.994228351 28 hnc12 117.892771 29 dih12 11.7750855 30 cc13 1.52684393 31 ccn13 113.978395 32 dih13 40.0432396 33 hc14 1.07622942 34 hcc14 109.987345 35 dih14 -65.0911 36 hc15 1.08442845 37 hcc15 109.767062 38 dih15 -184.532689 39 hc16 1.08355126 40 hcc16 111.774317 41 dih16 53.8784261 42 nc17 1.34330805 43 ncc17 118.5557 44 dih17 -114.63987 45 cn18 1.45509767 46 cnc18 123.125531 47 dih18 177.319343 48 hc19 1.08231731 49 hcn19 110.529696 50 dih19 120.655715 51 hn20 0.989874279 52 hnc20 119.214582 53 dih20 -0.276485017 54 hc21 1.07691138 55 hcn21 108.674025 56 dih21 0.971665066 57 hc22 1.08369047 58 hcn22 110.503013 Energy -492.627867 at iter 2kete( 5) iterNT= 2 Diag of Hessian 0.37857890000000 0.33041760000000 0.25591550000000 0.81389690000000 0.64725760000000 0.38059110000000 0.25789930000000 0.20284720000000 0.37969560000000 0.27350960000000 0.19449560000000 0.52263670000000 0.69269750000000 0.13922480000000 0.37915960000000 0.56637600000000 0.06394900000000 0.31470720000000 0.53824810000000 0.43166520000000 0.79745170000000 0.67589610000000 0.16334730000000 0.36488820000000 0.31295950000000 0.26121320000000 0.53179020000000 0.34272440000000 0.05013890000000 0.31803030000000 0.52946310000000 0.41472140000000 0.39569430000000 0.27444060000000 0.21534850000000 0.37086610000000 0.26903970000000 0.21695180000000 0.37279240000000 0.26065330000000 0.21091500000000 0.55187820000000 0.74831030000000 0.14991640000000 0.38713980000000 0.43798700000000 0.05550590000000 0.37361670000000 0.29781810000000 0.21038190000000 0.54960180000000 0.31982350000000 0.04307280000000 0.39372590000000 0.29311450000000 0.21780480000000 0.37057490000000 0.29919370000000 eigenvalues of H -0.00223707105 0.00167999221 0.0149820952 0.0257976341 0.0297173728 0.0575885099 0.0714497481 0.0763553657 0.0830803989 0.128150315 0.142076042 0.147798786 0.148864599 0.18193137 0.191223465 0.206882228 0.2135975 0.22087858 0.239475198 0.262214595 0.265795534 0.27227257 0.275952839 0.281674487 0.29268223 0.304020722 0.323271409 0.345281177 0.350349493 0.354936649 0.356861768 0.364734008 0.368511092 0.37530814 0.38091362 0.381710749 0.384622069 0.393350381 0.395592169 0.400791582 0.406682584 0.408808744 0.413467339 0.429695693 0.46581189 0.489142657 0.494411391 0.511584777 0.530052452 0.545451264 0.56789804 0.597337196 0.675835363 0.792612568 0.831763885 0.911062928 1.16435677 1.26644625 first 10 eigenvector componentes phi psi of H 1 -0.0579115919 -0.00492499333 2 0.665054446 0.0280972994 3 -0.324886689 0.0188981732 4 -0.0593291584 -0.0103565415 5 0.0873133351 0.00761934533 6 -0.0485645433 0.00694796803 7 -0.276914788 0.0113646904 8 0.00462796128 0.012547214 9 -0.0971113812 -0.0210667256 10 -0.304365906 -0.00165603243 det of Hessian -4.195332E-37 grad -0.00000710000000 0.00006650000000 0.00002620000000 -0.00013320000000 0.00052200000000 0.00006390000000 0.00015930000000 -0.00020730000000 0.00022570000000 -0.00031170000000 0.00071680000000 -0.00011220000000 -0.00007730000000 -0.00140860000000 -0.00049700000000 0.00096060000000 0.00138620000000 0.00005130000000 -0.00333120000000 -0.00126510000000 0.00018290000000 -0.00038990000000 0.00214620000000 0.00002530000000 -0.00065790000000 0.00017590000000 0.00010310000000 0.00038390000000 0.00011100000000 -0.00032760000000 0.00069770000000 -0.00330730000000 0.00031840000000 -0.00027260000000 -0.00020030000000 0.00003070000000 -0.00005450000000 0.00074410000000 -0.00035970000000 0.00023510000000 -0.00014880000000 0.00084230000000 -0.00315260000000 0.00556630000000 0.00012470000000 0.00201490000000 -0.00149440000000 -0.00007630000000 -0.00009820000000 0.00073300000000 0.00001810000000 0.00001790000000 0.00087950000000 0.00015090000000 -0.00019850000000 0.00054070000000 0.00086070000000 -0.00007350000000 gradcont 0.00003120025609 -0.00000192195109 -0.00011096603440 -0.00045446706702 0.00041245646703 0.00034513344679 -0.00024111078204 -0.00029754412835 -0.00010687603297 0.00007878184598 0.00001352120403 -0.00027677035361 0.00024091086435 0.00028341431082 0.00001531004019 0.00069223694900 0.00080470725257 -0.00063259009743 0.00022053882860 -0.00073111299469 -0.00078407618241 0.00073809304032 -0.00018908466794 0.00068481679449 -0.00125365060956 -0.00113832732063 0.00056207963589 -0.00007628795300 -0.00177489259962 -0.00061046006610 0.00007468766032 -0.00210384981785 0.00045310985987 0.00036334562030 0.00094009312374 0.00009594316217 -0.00001466705219 0.00109842225660 -0.00027571854668 0.00000574830488 0.00102233031097 0.00107756903105 -0.00087007092645 -0.00085392391930 -0.00005996349832 -0.00027021946327 -0.00008021119258 0.00009997059060 -0.00014472493436 0.00016796864428 -0.00013986619169 0.00019496483425 0.00045958381050 0.00031402673168 -0.00004894576860 0.00047376797167 -0.00027593630755 0.00018788632551 full gradient norm 0.00289103014 projector by dyadic product print rgeq leave out rgrad -0.00000030730229 0.00000021263956 0.00000043459488 -0.00000050816364 -0.00000056926200 -0.00000039639732 -0.00000021128078 0.00000034574216 -0.00000009864122 0.00000064697933 -0.00000205480282 -0.00000129164251 -0.00000328301802 0.00000310996956 0.00000109212714 0.00000856828086 -0.00000442918355 -0.00000069927215 0.00000717669505 0.00000279216280 0.00000043408557 0.00000126569589 -0.00000497709647 0.00000012017227 0.00000146014009 -0.00000059302506 -0.00000031296691 -0.00000082434462 0.00000020875799 0.00000067468431 0.00000016021415 0.00000741936854 -0.00000073967704 0.00000051329426 0.00000008458254 0.00000024997577 -0.00000015841829 -0.00000180847819 0.00000078144071 -0.00000041922588 0.00000099069612 -0.00000046297834 -0.00000195941588 -0.00001671194282 -0.00000061356126 -0.00000182852794 0.00000327273027 0.00000052775345 -0.00000029146055 -0.00000154827684 0.00000029844737 0.00000033267833 -0.00000191108602 0.00000005526458 0.00000047919680 -0.00000154466227 -0.00000255818696 PES reduced grad norm 2.42264093E-05 tang from rgeq is 0.00006285182540 0.00079719717676 -0.00105341190074 -0.00117037334382 -0.00201474876237 -0.00005600680564 -0.00020966275939 0.00112965818806 -0.00008007254424 0.00172053793100 0.00011680613740 0.00209494563228 -0.00163142387369 0.00102418524886 0.00418306256844 0.01296567273257 -0.00725025805043 -0.00063498108196 -0.00381142264547 -0.10841748081603 -0.00083559650858 -0.00090019438748 0.13527598605449 -0.00189821271270 -0.00154906541998 -0.11603442757343 0.00013763380040 -0.00631759085454 -0.01855896434194 0.00006766729393 0.00994768468944 -0.10842809931568 -0.00063451539499 0.00626996773491 -0.05174498046720 -0.00044120671449 -0.00665550081047 -0.05738040014431 -0.00078146270653 0.00495514264612 -0.05438536368689 0.00128002328376 -0.00173091435859 0.14845444524122 -0.00031873610874 0.00056600745623 -0.01434101975773 0.00018072896260 0.00041194710375 -0.00127159997023 0.00044865547301 -0.00113495284368 -0.02101051466913 0.00019938665507 -0.00060002503439 -0.00069027187914 -0.00038544916716 0.00120458695319 test: rgeq*tang gives -2.15358127E-19 6.37008481E-19 -5.25325863E-20 1.23984448E-19 4.90241494E-18 1.61045448E-19 5.93412754E-19 -4.68991555E-19 1.28471075E-18 3.04508345E-19 2.26867187E-18 -9.68529236E-19 8.28054115E-19 -2.65735411E-18 -7.20825038E-19 8.50526958E-18 -3.20178454E-19 1.09902525E-19 6.00885173E-18 -2.20063395E-17 -7.10575939E-18 -1.95664611E-18 -1.840952E-17 3.60412519E-19 -7.82446685E-18 1.65488003E-17 -5.48386335E-18 -2.18251274E-18 2.15445477E-18 -4.32942362E-18 -5.8269514E-18 1.70550084E-18 1.49723661E-18 -5.56553586E-18 6.82311509E-18 6.14548873E-19 4.56979569E-18 -2.68001225E-18 3.7354153E-19 -2.50287648E-18 -2.04939622E-18 1.29596041E-18 -8.76509694E-18 2.74099862E-18 1.77538106E-18 1.1028369E-18 -2.31409401E-18 -1.07403778E-18 1.06387338E-18 -1.66696084E-18 9.83511131E-19 8.30939321E-19 2.06781918E-18 -3.55753838E-20 2.03287907E-20 3.02221356E-18 8.97854924E-19 tang * gmat * told 0.999736371 tcov is -0.00037921032580 -0.00154084501734 -0.00291994900960 -0.00146234228957 -0.00448670064123 0.03894809465583 0.10427235176564 -0.24937702220631 0.16188350261690 -0.27537450189989 0.47228182083735 -0.30937745421615 -1.13206842228526 -0.28986953949126 -0.17682615246675 1.76695020488782 1.10407354943410 -0.25457581727519 -3.42063001243147 -0.92459755990077 0.03563428527753 -0.21395583074313 0.96737597392429 0.12652119759916 -0.05935009577012 0.09289044529186 0.00640838891353 0.10358224000673 0.41480443222094 -0.04986581574535 1.24622946116519 -1.37837100970467 0.05226042904703 -0.02859129622802 -0.31230751717906 0.06361732174299 -0.12769607361931 0.11117595679146 -0.13041487841614 0.10023069671288 -0.07460566095499 -0.02750988968174 -1.13320495923811 3.85978024347331 -0.01872610495068 0.55181508899529 -1.40765821368569 -0.14509619123251 0.02942880999955 0.39323331436794 -0.04855640830513 -0.13324003904329 0.51864467176350 0.08640351585246 -0.19310446002062 0.30620729700710 0.63170877284275 -0.21184079729124 detK is 8.18605522E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 5 |rgnorm| 2.42264093E-05 pred-step length 0.351111 pred-step by tangent would be 0.00002206796727 0.00027990469793 -0.00036986450588 -0.00041093095512 -0.00070740045271 -0.00001966460553 -0.00007361490111 0.00039663541607 -0.00002811435108 0.00060409979349 0.00004101191971 0.00073555845590 -0.00057281086772 0.00035960270691 0.00146871928147 0.00455239031881 -0.00254564535434 -0.00022294884267 -0.00133823241647 -0.03806657010680 -0.00029338712573 -0.00031606815158 0.04749688673958 -0.00066648336377 -0.00054389390868 -0.04074096389973 0.00004832474129 -0.00221817564253 -0.00651625652906 0.00002375873124 0.00349274151899 -0.03807029837883 -0.00022278533485 0.00220145464137 -0.01816823183682 -0.00015491253073 -0.00233681954507 -0.02014688967507 -0.00027438015235 0.00173980508962 -0.01909529942947 0.00044943025518 -0.00060774307136 0.05212398872309 -0.00011191175388 0.00019873144396 -0.00503528978816 0.00006345592679 0.00014463915954 -0.00044647273715 0.00015752787178 -0.00039849442790 -0.00737702281599 0.00007000684785 -0.00021067538985 -0.00024236204976 -0.00013533544253 0.00042294372972 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0348534546 Ag is ... 0.00000476519796 0.00006031536699 -0.00007977844664 -0.00008865060260 -0.00015248037988 -0.00000423809040 -0.00001586156299 0.00008554056117 -0.00000606600141 0.00013027632488 0.00000884349255 0.00015873361809 -0.00012334279681 0.00007758251007 0.00031681577539 0.00098080043209 -0.00054976049407 -0.00004814228720 -0.00028844086171 -0.00820498467039 -0.00006332841259 -0.00006810679121 0.01024778341723 -0.00014381463108 -0.00011717711227 -0.00878154932181 0.00001038532187 -0.00047842089894 -0.00140421327086 0.00000517274542 0.00075290349202 -0.00820550492699 -0.00004802793867 0.00047470148994 -0.00391967250111 -0.00003342521731 -0.00050385103305 -0.00434649505575 -0.00005914470491 0.00037512621994 -0.00411966077665 0.00009698451262 -0.00013109741375 0.01124620310270 -0.00002414438664 0.00004282386417 -0.00108625346229 0.00001368307956 0.00003121448950 -0.00009631235208 0.00003397605032 -0.00008595437677 -0.00159180400315 0.00001509139071 -0.00004544462907 -0.00005227637907 -0.00002918116381 0.00009123518084 tang*gmat*Ag 0.0757317347 pred-step length set to 0.351111 pred-step by Branin used 0.00002209263223 0.00027963690741 -0.00036987254176 -0.00041100604350 -0.00070693662320 -0.00001964883168 -0.00007353811545 0.00039658712489 -0.00002812347764 0.00060399315157 0.00004100061115 0.00073592817678 -0.00057184760649 0.00035969163858 0.00146883602080 0.00454723254254 -0.00254882515080 -0.00022319950916 -0.00133728292733 -0.03804033122702 -0.00029360612943 -0.00031575987045 0.04751124970912 -0.00066676007592 -0.00054326197328 -0.04071342705779 0.00004814891189 -0.00221807720461 -0.00651027882228 0.00002398212269 0.00349064615828 -0.03804274326487 -0.00022266936119 0.00220083310778 -0.01817256780282 -0.00015496754581 -0.00233597757416 -0.02015142236573 -0.00027420942944 0.00173917761357 -0.01909976273965 0.00044964410442 -0.00060779992195 0.05214016945298 -0.00011193932735 0.00019854198915 -0.00503613878174 0.00006343812932 0.00014471806680 -0.00044652780249 0.00015752134342 -0.00039850567602 -0.00737999569298 0.00006996740694 -0.00021069250118 -0.00024236617799 -0.00013529106775 0.00042298878524 along NT |Ag| = 0.0757317373 at node 5 ketten-point nach predictor phi & psi is { 164.119697, -111.652459 }, smallest SVD of gmat(i,j) is 0.00680602831 Product of SVD of gmat(i,i) is 2.0042914E-14 vector of singular values 2.6627209538 2.1667265211 1.6546909579 0.7964305061 0.3268257852 7.2917497560 5.3258003398 4.5064975270 4.1929010962 3.8121783709 3.7226811000 3.3988346654 3.1798584582 3.0644585295 2.9277968059 2.7957971083 2.7476601832 2.6752591045 2.3630732800 2.0698279457 1.8836316946 1.7197861819 1.5584043977 1.4372835616 1.1504016155 0.9329652496 0.8804528780 0.8915319788 0.7071496374 0.6573902275 0.6239908890 0.5582758268 0.5076584426 0.4702601108 0.4497674058 0.4132371828 0.4144355139 0.3110090373 0.2983887367 0.2651091857 0.2557709714 0.2337283606 0.2498328195 0.2481217082 0.1989605439 0.1962972021 0.1722837908 0.1611276072 0.1618379518 0.1171822643 0.0994936069 0.0862090377 0.0698750043 0.0546164507 0.0344638491 0.0264973748 0.0068060283 0.0114460808 6 1.08234925798064 1.50753811007118 109.11736987251255 1.23007665391351 120.63576517342334 1.08153644714464 108.61103090744241 -52.80211064948728 1.08079916088775 113.28783094615734 -174.04764699776061 1.35458280651827 115.52192252942071 -116.43863328878722 1.46725743248947 127.22554144113843 179.46760584051532 1.53126405199715 103.58531710059134 164.11969692250429 1.23404155745831 118.45814203074119 65.09288191671450 1.08451899447661 109.07063923662014 -83.84388193223141 0.99425382988615 117.76568422091546 11.40207402712790 1.52685662555584 114.17839386816512 37.86355090750244 1.07611159232435 110.11344359935566 -66.13231145255172 1.08434644959166 109.63322043475036 -185.68728015568564 1.08340615324596 111.87396418522887 52.78409024997321 1.34354599134114 118.52087611060017 -111.65245882265147 1.45503843820760 123.13690703198883 177.03079320689747 1.08235087950353 110.53798756060270 120.63013071080985 0.98995763539447 119.19174888037277 -0.69932762626403 1.07694840135390 108.66195370243337 0.95777850638934 1.08361887213114 110.52724802264338 smallest SVD of gmat(i,j) is 0.00680602831 Product of SVD of gmat(i,i) is 2.0042914E-14 vector of singular values 2.6627209538 2.1667265211 1.6546909579 0.7964305061 0.3268257852 7.2917497560 5.3258003398 4.5064975270 4.1929010962 3.8121783709 3.7226811000 3.3988346654 3.1798584582 3.0644585295 2.9277968059 2.7957971083 2.7476601832 2.6752591045 2.3630732800 2.0698279457 1.8836316946 1.7197861819 1.5584043977 1.4372835616 1.1504016155 0.9329652496 0.8804528780 0.8915319788 0.7071496374 0.6573902275 0.6239908890 0.5582758268 0.5076584426 0.4702601108 0.4497674058 0.4132371828 0.4144355139 0.3110090373 0.2983887367 0.2651091857 0.2557709714 0.2337283606 0.2498328195 0.2481217082 0.1989605439 0.1962972021 0.1722837908 0.1611276072 0.1618379518 0.1171822643 0.0994936069 0.0862090377 0.0698750043 0.0546164507 0.0344638491 0.0264973748 0.0068060283 0.0114460808 kette( 6) angstroem,degree in Vri2 1 ch2 1.08234926 2 cc3 1.50753811 3 cch3 109.11737 4 oc4 1.23007665 5 occ4 120.635765 6 hc5 1.08153645 7 hcc5 108.611031 8 dih5 -52.8021106 9 hc6 1.08079916 10 hcc6 113.287831 11 dih6 -174.047647 12 nc7 1.35458281 13 ncc7 115.521923 14 dih7 -116.438633 15 cn8 1.46725743 16 cnc8 127.225541 17 dih8 179.467606 18 cc9 1.53126405 19 ccn9 103.585317 20 dih9 164.119697 21 oc10 1.23404156 22 occ10 118.458142 23 dih10 65.0928819 24 hc11 1.08451899 25 hcn11 109.070639 26 dih11 -83.8438819 27 hn12 0.99425383 28 hnc12 117.765684 29 dih12 11.402074 30 cc13 1.52685663 31 ccn13 114.178394 32 dih13 37.8635509 33 hc14 1.07611159 34 hcc14 110.113444 35 dih14 -66.1323115 36 hc15 1.08434645 37 hcc15 109.63322 38 dih15 -185.68728 39 hc16 1.08340615 40 hcc16 111.873964 41 dih16 52.7840902 42 nc17 1.34354599 43 ncc17 118.520876 44 dih17 -111.652459 45 cn18 1.45503844 46 cnc18 123.136907 47 dih18 177.030793 48 hc19 1.08235088 49 hcn19 110.537988 50 dih19 120.630131 51 hn20 0.989957635 52 hnc20 119.191749 53 dih20 -0.699327626 54 hc21 1.0769484 55 hcn21 108.661954 56 dih21 0.957778506 57 hc22 1.08361887 58 hcn22 110.527248 Energy -492.627325 at iter 2kete( 6) iterNT= 1 Diag of Hessian 0.37855880000000 0.33021460000000 0.25595390000000 0.81469720000000 0.64773850000000 0.38062210000000 0.25794150000000 0.20287500000000 0.37971040000000 0.27349740000000 0.19431390000000 0.52152930000000 0.69375790000000 0.13788530000000 0.37773990000000 0.56919070000000 0.06207320000000 0.31407780000000 0.52349110000000 0.43404050000000 0.79866870000000 0.67221560000000 0.16199400000000 0.36563760000000 0.31369250000000 0.26250200000000 0.53158810000000 0.34266470000000 0.05032460000000 0.31804040000000 0.52865560000000 0.41175600000000 0.39586960000000 0.27450450000000 0.21342530000000 0.37110440000000 0.27004450000000 0.21681740000000 0.37311920000000 0.26080640000000 0.21049250000000 0.55117410000000 0.74329840000000 0.14957420000000 0.38722410000000 0.43741450000000 0.05518270000000 0.37353040000000 0.29785510000000 0.21038690000000 0.54927400000000 0.31960560000000 0.04279350000000 0.39361980000000 0.29317760000000 0.21787610000000 0.37071220000000 0.29901520000000 eigenvalues of H -0.00260922523 0.00101265722 0.0144916024 0.0256424383 0.0294220691 0.0571109528 0.071106578 0.0763581735 0.0830842631 0.127606045 0.141933203 0.147512574 0.148777161 0.181879061 0.190785193 0.20659856 0.213462086 0.22097762 0.239870151 0.261863016 0.265589733 0.271566278 0.27597259 0.281759355 0.293869798 0.302944328 0.321316866 0.343701227 0.350402454 0.354901358 0.356820209 0.363933272 0.368318493 0.375379642 0.380856894 0.381731601 0.384425495 0.393306799 0.395548857 0.401139471 0.406658679 0.408354543 0.413417703 0.429410481 0.465385969 0.488677446 0.494298401 0.511078656 0.529576569 0.545242823 0.569790552 0.596783068 0.675452562 0.790508133 0.833074961 0.903335853 1.16509877 1.25903293 first 10 eigenvector componentes phi psi of H 1 -0.0549394179 0.0051151983 2 0.636980399 -0.0291724106 3 -0.308784173 -0.0189527481 4 -0.0560445182 0.00949470837 5 0.0811560404 -0.00893945626 6 -0.045983919 -0.00605624593 7 -0.257748247 -0.0118396704 8 0.00664613388 -0.0117982075 9 -0.092547261 0.0209362512 10 -0.295113945 -6.98456291E-05 det of Hessian -2.64490903E-37 grad -0.00000010000000 0.00006220000000 0.00001630000000 -0.00011750000000 0.00039900000000 0.00006350000000 0.00015210000000 -0.00019530000000 0.00020770000000 -0.00028860000000 0.00069950000000 -0.00004670000000 -0.00008760000000 -0.00131680000000 -0.00044420000000 0.00092880000000 0.00133130000000 0.00006370000000 -0.00339770000000 -0.00108130000000 0.00020530000000 -0.00049160000000 0.00203020000000 0.00002900000000 -0.00060850000000 0.00017740000000 0.00009940000000 0.00037100000000 0.00010400000000 -0.00030220000000 0.00068180000000 -0.00319970000000 0.00028510000000 -0.00024140000000 -0.00015600000000 0.00002720000000 -0.00005960000000 0.00067910000000 -0.00032320000000 0.00022900000000 -0.00019260000000 0.00089300000000 -0.00300420000000 0.00520810000000 0.00013420000000 0.00197560000000 -0.00140310000000 -0.00005870000000 -0.00009520000000 0.00071090000000 0.00001950000000 0.00006170000000 0.00083380000000 0.00015360000000 -0.00020540000000 0.00050470000000 0.00079910000000 -0.00002280000000 gradcont 0.00003203415902 0.00002908726499 -0.00009700917768 -0.00038504635728 0.00031715706842 0.00033664414672 -0.00023618906424 -0.00024766273155 -0.00011301979022 0.00010384003141 0.00004136657626 -0.00014605093284 0.00018620491132 0.00024904466446 0.00004212620030 0.00060165463236 0.00078660141173 -0.00059648708574 0.00017825175330 -0.00069475794206 -0.00070273106428 0.00068437411126 -0.00012263214715 0.00064715609750 -0.00119231183991 -0.00108939503674 0.00048638390985 -0.00007667317890 -0.00165429252804 -0.00060744323844 0.00008047914743 -0.00201502566032 0.00036900043644 0.00037293849350 0.00092764335830 0.00006748255994 -0.00001718978276 0.00099252406055 -0.00018065783323 -0.00001849449191 0.00096708679170 0.00104817924946 -0.00081892924199 -0.00088064609112 -0.00008401089146 -0.00023990541662 -0.00005905210103 0.00011334648564 -0.00015720100258 0.00019279347134 -0.00013511580449 0.00016971775616 0.00055698482867 0.00035245742587 -0.00006780352136 0.00053998837574 -0.00029551426742 0.00021840675104 full gradient norm 0.00272647009 projector by dyadic product print rgeq leave out rgrad 0.00000625332191 0.00000020034133 -0.00000779880726 0.00000660885737 -0.00008976762719 0.00000336252189 0.00000290647507 -0.00000108552151 -0.00000349318360 0.00000354326798 0.00002714327753 0.00005703441124 -0.00001837069915 0.00000359555762 0.00002167376029 0.00003834907185 0.00003062164832 0.00001506422535 -0.00027526135971 0.00010458039711 0.00003463662861 -0.00012573628982 0.00001816867410 0.00000544889291 0.00000821038571 0.00001232317029 0.00000267615087 0.00001116099164 0.00000037512879 0.00000484071246 0.00002937956353 -0.00009938844638 -0.00001339658989 0.00001404735692 0.00003142299644 -0.00000128040858 -0.00000877342469 -0.00001856047009 0.00001396422153 0.00000871499366 -0.00005249829781 0.00010474992263 -0.00005735403259 -0.00001378291251 0.00001699216470 0.00008932063197 -0.00000230205817 0.00001315826164 -0.00000362453242 0.00002386491311 0.00000284991499 0.00004526899505 0.00000940171174 0.00001251243751 -0.00001929148396 -0.00000247035273 -0.00000831958314 PES reduced grad norm 0.00040240232 tang from rgeq is 0.00008028007393 0.00085185738294 -0.00124566548273 -0.00102875792951 -0.00234828159427 -0.00006495607307 -0.00018810701393 0.00123129967269 -0.00010647190692 0.00187591951032 -0.00004237663412 0.00184770723749 -0.00176755978515 0.00120624559910 0.00376447532804 0.01537990722286 -0.00694347238839 -0.00068881661110 -0.00264179927375 -0.12861252403425 -0.00081461902984 -0.00019032085367 0.12790375983307 -0.00178631350346 -0.00261371864253 -0.13656131613441 0.00022654560692 -0.00583341799974 -0.02584465925497 0.00033926784546 0.01143191646486 -0.12946368253645 -0.00051324069261 0.00641286032696 -0.04469279768410 -0.00042878722432 -0.00728699710829 -0.04896706007559 -0.00122376367226 0.00603226787079 -0.04632599349593 0.00125754385355 -0.00234217920575 0.13898027218995 -0.00034198814419 0.00054550180888 -0.01206223114878 0.00017601467791 0.00046986571857 -0.00147535709227 0.00047320097211 -0.00122693127684 -0.01792552613364 0.00018484663899 -0.00064202092400 -0.00087316142529 -0.00041444911225 0.00125180380362 test: rgeq*tang gives 5.8700045E-20 -6.39377526E-20 6.04238894E-20 6.83979105E-19 1.90053018E-18 -6.20087674E-20 -1.12361237E-18 9.04790006E-19 -8.95419704E-19 1.89661265E-18 -2.92692235E-18 9.55770802E-19 3.32347935E-18 6.60156303E-18 -9.76628988E-19 -1.94330534E-17 -5.9374892E-18 -7.1848511E-18 -4.81622934E-18 3.02267942E-17 -2.14807555E-18 5.14826625E-18 2.7680375E-18 -3.20194336E-18 -1.28372078E-17 -2.8626352E-17 -4.75516356E-18 3.41187518E-18 -1.52182704E-18 9.9620521E-18 7.79376191E-19 -1.98417468E-18 -3.45917668E-18 2.81278466E-18 1.34896879E-17 1.524924E-18 -6.50645711E-18 8.43750695E-18 3.80635431E-18 -6.25279722E-18 -4.44242311E-19 -4.91279109E-19 3.56092651E-18 -2.49654491E-17 -1.19262239E-18 -6.43575633E-18 8.60416068E-18 5.69206141E-19 -2.8460307E-19 -2.6427428E-18 7.39353884E-19 1.60004524E-18 -6.09207271E-18 -7.28448335E-19 2.43945489E-19 8.53809211E-19 -7.45388994E-19 tang * gmat * told 0.997333248 tcov is -0.00044617111191 -0.00178194120230 -0.00343369287213 -0.00151987991608 -0.00515710272054 0.03396129296972 0.12445007243100 -0.22258883663369 0.16298699900666 -0.28390818920869 0.47787943656025 -0.29222219585384 -1.06767625077891 -0.33596632539100 -0.17792344800956 1.69280803021155 1.00499282342790 -0.26351321780193 -3.47004718622755 -1.02904769585799 0.03428821822629 -0.18810617642663 0.91649027725918 0.12284010662128 -0.03756945017559 0.07533498338979 0.00863966704246 0.10366273271390 0.46139053598113 -0.04306424887762 1.25218728682464 -1.40700135427175 0.05545406777075 -0.03554550041943 -0.30570658130760 0.06180891410523 -0.12291269388577 0.12767834844198 -0.13061519837531 0.11396144337861 -0.07419895807616 -0.01687531546703 -1.26845277654330 3.79162740575203 -0.02835704015538 0.59819827694151 -1.38968020359104 -0.14430540387974 0.02516421910550 0.40340119333758 -0.04246032267772 -0.13595704818171 0.51158848696979 0.07419758470139 -0.17792699309132 0.27483286152248 0.58892517549874 -0.20153414118661 detK is 4.23029051E-35 dstep by linsolve dstep norm Chartesian whould be 0.00259711618 dstep norm by gmat whould be 0.00606800693 dstep is -0.00001187909232 -0.00000684519338 -0.00000492624706 -0.00001673130479 0.00017038315873 -0.00001554911554 0.00008610834755 -0.00010715150092 0.00001063636129 -0.00005791947898 -0.00021481194349 -0.00005795100638 -0.00009083097776 0.00015310301306 -0.00013574214358 -0.00002117690138 -0.00048834622227 -0.00010687664543 0.00064664696842 0.00058249858092 -0.00002940982076 0.00017202738970 0.00092752437276 -0.00001742040600 -0.00003375537731 0.00082652999289 -0.00000738514605 -0.00009534684558 -0.00036199985298 0.00007756506085 -0.00020856604126 0.00070307462149 0.00001859726146 -0.00001505810143 0.00062864521185 0.00001352754996 -0.00002089749745 0.00078433239133 -0.00004387871766 -0.00000420327119 0.00088886950622 -0.00011380116630 0.00000250303455 0.00110179717752 -0.00002903578971 -0.00016147109308 -0.00012145765743 -0.00003830037101 0.00006150558946 -0.00008452662083 -0.00002142673392 -0.00000255452342 -0.00044409666150 -0.00004201002467 0.00005342435508 -0.00009878873723 0.00002718776640 -0.00016941973380 dstep phi & psi is 0.00058249858092 0.00110179717752 point nach dstep addition in Bohr/radian 2.04533233559157 2.84882806563975 1.90445243439212 2.32449187730621 2.10566166478777 2.04379267528722 1.89570618698357 -0.92167782719801 2.04242559129121 1.97718771765771 -3.03791928387206 2.55973324965611 2.01614705977593 -2.03208440865609 2.77257969962924 2.22048339667814 3.13181225210218 2.89356357844329 1.80855147309143 2.86501155506491 2.33197178260025 2.06765661560572 1.13701262463078 2.04942700311224 1.90360800181032 -1.46252525604227 1.87886055317457 2.05530357275146 0.19864173193497 2.88541918903808 1.99258032616025 0.66154669933476 2.03357532905187 1.92182706852911 -1.15359792264847 2.04913188840441 1.91343975383130 -3.24007006029366 2.04729757909317 1.95256480389395 0.92214502990170 2.53882083595662 2.06858200748884 -1.94760121212977 2.74959584710907 2.14898297068922 3.08964873728565 2.04530897854786 1.92931332210582 2.10530841508478 1.87072787845242 2.08028588853467 -0.01264966619542 2.03509606207227 1.89656227342113 0.01661759957460 2.04777062611905 1.92889495648648 ketten-point nach dstep addition phi & psi { 164.153072, -111.58933 }, Nr j in vri2 is = 6 hypo |dstep| 0.00606800693 rg 0.00040240232 smallest SVD of gmat(i,j) is 0.00680644354 Product of SVD of gmat(i,i) is 2.00822935E-14 vector of singular values 2.6628413564 2.1667137670 1.6545806017 0.7964772093 0.3268400809 7.2909748638 5.3258154647 4.5065180817 4.1933405308 3.8123214427 3.7227421535 3.3987459332 3.1798626294 3.0644701171 2.9280088457 2.7959194287 2.7477415921 2.6751966086 2.3632785483 2.0698340444 1.8835659763 1.7197250658 1.5585253495 1.4373689240 1.1504314367 0.9329665752 0.8804723823 0.8916407645 0.7071455681 0.6573866675 0.6239767461 0.5583030078 0.5077012405 0.4702719556 0.4497968670 0.4132463045 0.4144537207 0.3110178822 0.2983877543 0.2650980071 0.2557735390 0.2337354481 0.2498292628 0.2481129882 0.1989590815 0.1963095642 0.1723449803 0.1611332168 0.1619129891 0.1171877367 0.0994894963 0.0862229489 0.0698700344 0.0546285215 0.0344579013 0.0265013964 0.0068064435 0.0114449705 6 1.08234297183737 1.50753448775181 109.11708761934489 1.23006780009067 120.64552740939439 1.08152821890924 108.61596455237590 -52.80824997830609 1.08080478940625 113.28451240443420 -174.05995481560683 1.35455214017453 115.51671829770579 -116.42986113224015 1.46718560085970 127.22432809405701 179.43962566282119 1.53120749532710 103.62236724300374 164.15307163302194 1.23402599445554 118.46799847420786 65.14602514908110 1.08450977599721 109.06870519594926 -83.79652525163081 0.99424992183620 117.76022124903172 11.38133296320687 1.52689767120745 114.16644391415859 37.90383411630879 1.07612143356868 110.11258083368965 -66.09629273482251 1.08435360806091 109.63202309633455 -185.64234121957867 1.08338293363473 111.87372335552753 52.83501872161222 1.34348577037343 118.52101952391703 -111.58933049401095 1.45502307313349 123.12765541977022 177.02383419568326 1.08233061182543 110.54151157132242 120.62528769214214 0.98994629685820 119.19160251696101 -0.72477249086096 1.07692617061215 108.66501469252621 0.95211832863869 1.08363325927370 110.51754098685522 smallest SVD of gmat(i,j) is 0.00680644354 Product of SVD of gmat(i,i) is 2.00822935E-14 vector of singular values 2.6628413564 2.1667137670 1.6545806017 0.7964772093 0.3268400809 7.2909748638 5.3258154647 4.5065180817 4.1933405308 3.8123214427 3.7227421535 3.3987459332 3.1798626294 3.0644701171 2.9280088457 2.7959194287 2.7477415921 2.6751966086 2.3632785483 2.0698340444 1.8835659763 1.7197250658 1.5585253495 1.4373689240 1.1504314367 0.9329665752 0.8804723823 0.8916407645 0.7071455681 0.6573866675 0.6239767461 0.5583030078 0.5077012405 0.4702719556 0.4497968670 0.4132463045 0.4144537207 0.3110178822 0.2983877543 0.2650980071 0.2557735390 0.2337354481 0.2498292628 0.2481129882 0.1989590815 0.1963095642 0.1723449803 0.1611332168 0.1619129891 0.1171877367 0.0994894963 0.0862229489 0.0698700344 0.0546285215 0.0344579013 0.0265013964 0.0068064435 0.0114449705 kette( 6) angstroem,degree in Vri2 1 ch2 1.08234297 2 cc3 1.50753449 3 cch3 109.117088 4 oc4 1.2300678 5 occ4 120.645527 6 hc5 1.08152822 7 hcc5 108.615965 8 dih5 -52.80825 9 hc6 1.08080479 10 hcc6 113.284512 11 dih6 -174.059955 12 nc7 1.35455214 13 ncc7 115.516718 14 dih7 -116.429861 15 cn8 1.4671856 16 cnc8 127.224328 17 dih8 179.439626 18 cc9 1.5312075 19 ccn9 103.622367 20 dih9 164.153072 21 oc10 1.23402599 22 occ10 118.467998 23 dih10 65.1460251 24 hc11 1.08450978 25 hcn11 109.068705 26 dih11 -83.7965253 27 hn12 0.994249922 28 hnc12 117.760221 29 dih12 11.381333 30 cc13 1.52689767 31 ccn13 114.166444 32 dih13 37.9038341 33 hc14 1.07612143 34 hcc14 110.112581 35 dih14 -66.0962927 36 hc15 1.08435361 37 hcc15 109.632023 38 dih15 -185.642341 39 hc16 1.08338293 40 hcc16 111.873723 41 dih16 52.8350187 42 nc17 1.34348577 43 ncc17 118.52102 44 dih17 -111.58933 45 cn18 1.45502307 46 cnc18 123.127655 47 dih18 177.023834 48 hc19 1.08233061 49 hcn19 110.541512 50 dih19 120.625288 51 hn20 0.989946297 52 hnc20 119.191603 53 dih20 -0.724772491 54 hc21 1.07692617 55 hcn21 108.665015 56 dih21 0.952118329 57 hc22 1.08363326 58 hcn22 110.517541 Energy -492.627324 at iter 2kete( 6) iterNT= 2 Diag of Hessian 0.37857250000000 0.33022000000000 0.25594360000000 0.81473540000000 0.64779080000000 0.38064210000000 0.25792130000000 0.20284600000000 0.37969640000000 0.27353310000000 0.19432860000000 0.52165290000000 0.69404660000000 0.13784190000000 0.37784450000000 0.56930500000000 0.06201530000000 0.31415410000000 0.52263460000000 0.43429590000000 0.79880600000000 0.67221750000000 0.16182750000000 0.36565880000000 0.31374980000000 0.26247590000000 0.53160100000000 0.34266860000000 0.05029200000000 0.31799520000000 0.52895150000000 0.41228390000000 0.39585280000000 0.27453280000000 0.21348670000000 0.37108940000000 0.27005850000000 0.21683560000000 0.37316300000000 0.26076220000000 0.21049050000000 0.55141720000000 0.74368080000000 0.14942400000000 0.38726740000000 0.43759460000000 0.05519740000000 0.37357620000000 0.29781560000000 0.21034400000000 0.54932010000000 0.31959510000000 0.04277580000000 0.39367200000000 0.29315070000000 0.21786140000000 0.37067890000000 0.29906470000000 eigenvalues of H -0.00274940462 0.000964057394 0.0144811396 0.0256333138 0.0294190623 0.0570969012 0.0710056514 0.0763602556 0.0830618161 0.127561646 0.141913211 0.147500871 0.148794226 0.181884743 0.190822043 0.206641351 0.213472705 0.220996422 0.239864778 0.261856893 0.265587717 0.271572131 0.27593149 0.281761317 0.293953144 0.302896789 0.321200914 0.343604008 0.350423132 0.354901172 0.35682339 0.363898616 0.368317457 0.37537792 0.38088839 0.381747352 0.384431637 0.393333425 0.395553192 0.401161017 0.406660451 0.408346133 0.413412748 0.429365822 0.465467056 0.488746091 0.494332981 0.510880468 0.529581214 0.545294798 0.569868753 0.596891492 0.675394832 0.790457815 0.833099631 0.903760579 1.16563926 1.26010968 first 10 eigenvector componentes phi psi of H 1 0.0549049794 -0.00514559955 2 -0.636724693 0.0291175607 3 0.308591928 0.0189089881 4 0.0560208971 -0.00942080866 5 -0.081268785 0.00900078404 6 0.0459428996 0.00605633162 7 0.257885632 0.0118043777 8 -0.00652592799 0.0117869279 9 0.0925242659 -0.0209107922 10 0.294659645 6.98866228E-05 det of Hessian -2.64934217E-37 grad -0.00000650000000 0.00006210000000 0.00002420000000 -0.00012450000000 0.00049000000000 0.00006020000000 0.00014940000000 -0.00019450000000 0.00021150000000 -0.00029270000000 0.00067310000000 -0.00010440000000 -0.00007000000000 -0.00132180000000 -0.00046650000000 0.00089590000000 0.00130200000000 0.00004830000000 -0.00312690000000 -0.00118590000000 0.00017150000000 -0.00036610000000 0.00201420000000 0.00002370000000 -0.00061750000000 0.00016510000000 0.00009680000000 0.00036030000000 0.00010390000000 -0.00030740000000 0.00065390000000 -0.00310450000000 0.00029880000000 -0.00025580000000 -0.00018810000000 0.00002880000000 -0.00005120000000 0.00069850000000 -0.00033770000000 0.00022060000000 -0.00013960000000 0.00079020000000 -0.00295600000000 0.00522570000000 0.00011710000000 0.00189030000000 -0.00140250000000 -0.00007170000000 -0.00009200000000 0.00068790000000 0.00001690000000 0.00001660000000 0.00082550000000 0.00014150000000 -0.00018630000000 0.00050770000000 0.00080800000000 -0.00006870000000 gradcont 0.00002987790879 -0.00000274786717 -0.00010430148302 -0.00042542874903 0.00038720022490 0.00032456237354 -0.00023023568084 -0.00028804883130 -0.00010000330037 0.00007437528910 0.00000760708149 -0.00032029263460 0.00023786204349 0.00028255760090 -0.00003552757098 0.00071393137819 0.00077417805976 -0.00066597720752 0.00033929180599 -0.00074899627265 -0.00065945072187 0.00062775086774 -0.00017279387468 0.00065883365933 -0.00115662113926 -0.00102643799194 0.00059421922796 -0.00006814358205 -0.00169990294011 -0.00048242731327 0.00000787513536 -0.00204889288932 0.00041045109313 0.00036152244779 0.00093136012852 0.00011173070989 -0.00002646520930 0.00108143331572 -0.00026593410788 -0.00000230519475 0.00103660699246 0.00094098064383 -0.00074420986076 -0.00074484866341 -0.00006962648173 -0.00022643524526 -0.00009128524928 0.00009428342019 -0.00013281560984 0.00013810034839 -0.00011785763445 0.00015549649278 0.00039061273925 0.00029429159762 -0.00004864861397 0.00042515656280 -0.00024448013155 0.00017063196660 full gradient norm 0.00271459266 projector by dyadic product print rgeq leave out rgrad -0.00000013023170 -0.00000006015271 0.00000003880990 -0.00000006987098 -0.00000003286467 -0.00000009315166 -0.00000017973144 0.00000021722749 -0.00000023988415 0.00000019951817 -0.00000099720380 -0.00000039705898 -0.00000059149026 0.00000201357031 0.00000057973407 0.00000314402579 -0.00000204532387 -0.00000046167457 0.00000362147186 0.00000305020012 0.00000039484465 0.00000071079516 -0.00000303972619 0.00000008792786 0.00000080681938 -0.00000040415219 -0.00000017423118 -0.00000047049763 0.00000000688257 0.00000043552660 -0.00000020931017 0.00000383710640 -0.00000046928647 0.00000030861506 -0.00000019183517 0.00000024586625 -0.00000024185361 -0.00000096645340 0.00000033701422 -0.00000025524223 0.00000086437336 -0.00000009056346 -0.00000152574510 -0.00000970042396 -0.00000041124276 -0.00000086224330 0.00000192408637 0.00000034427594 -0.00000018747762 -0.00000091356504 0.00000020681411 0.00000012646130 -0.00000103234861 0.00000004721432 0.00000029028173 -0.00000078322802 -0.00000150969195 PES reduced grad norm 1.33120246E-05 tang from rgeq is 0.00007802885345 0.00084283519257 -0.00124925518070 -0.00104029721543 -0.00231445398112 -0.00006748996684 -0.00017271453533 0.00121904642095 -0.00010449198721 0.00187246092083 -0.00007304139123 0.00187215606973 -0.00173702711344 0.00124354404152 0.00376234766494 0.01513977144858 -0.00736587013592 -0.00068901002840 -0.00252605109456 -0.12687428411202 -0.00083652451615 -0.00009860518542 0.12911534280373 -0.00179792727845 -0.00253870246417 -0.13473222373671 0.00021576946631 -0.00589948604750 -0.02551820530333 0.00035661264255 0.01130066366696 -0.12760350112315 -0.00051154463796 0.00639797965596 -0.04507009741296 -0.00043635266953 -0.00722531538611 -0.04941421516453 -0.00120585566013 0.00598006701420 -0.04672678632547 0.00127944199519 -0.00241351552342 0.14020666110788 -0.00035338484394 0.00052635434102 -0.01201246712516 0.00017598719619 0.00047500920881 -0.00149017688800 0.00047251723011 -0.00122542406030 -0.01800944803087 0.00018429038985 -0.00063721325092 -0.00087926369749 -0.00042361482812 0.00126242620094 test: rgeq*tang gives -5.17517278E-20 4.93264343E-20 -5.31552879E-19 7.20719159E-19 -8.66302947E-19 5.55104365E-20 -3.43465243E-19 -9.8361701E-20 3.81164826E-19 -8.33162783E-19 1.24820893E-18 -6.02452184E-19 -5.28786787E-19 -2.23786105E-18 7.70799982E-19 1.21549228E-17 5.31576702E-18 -4.21938875E-18 -2.87313576E-18 1.5387624E-17 -2.44030192E-18 9.53928505E-18 -3.64685403E-17 -4.0160479E-18 7.47506576E-19 -3.66042112E-17 1.95209992E-17 5.08632697E-18 3.03548153E-18 1.20295156E-17 -1.0470386E-18 5.29395592E-19 -2.11202371E-18 -1.56383458E-19 3.69115783E-18 4.36936652E-19 -2.28653897E-18 -5.28230922E-18 -1.32825354E-18 -7.63388444E-20 -6.37106419E-18 2.85788916E-18 5.69206141E-19 3.04762454E-17 1.85669622E-18 2.82400785E-18 -2.930734E-18 -3.03237795E-19 1.00966327E-18 2.54787511E-18 -7.80752619E-19 4.09625133E-18 6.3025604E-18 -3.38813179E-21 3.45589442E-19 2.16840434E-18 1.37727557E-18 tang * gmat * told 0.997470694 tcov is -0.00044839495564 -0.00177451020717 -0.00342511470337 -0.00151662950398 -0.00510564242545 0.03454856002364 0.12226084497411 -0.22285173945556 0.16201880748954 -0.28158747566793 0.47657126066422 -0.29090105252769 -1.06132816898743 -0.33284051353501 -0.17671283185676 1.68442830675509 1.01138635301496 -0.26333179926111 -3.45495148826747 -1.01259168745255 0.03440645796017 -0.18741881333777 0.92115829047941 0.12263229139429 -0.03965118842239 0.07526681896650 0.00854524435905 0.10337727731403 0.45535120800590 -0.04355057676246 1.25737913509583 -1.40755528062858 0.05524857748474 -0.03566830337117 -0.30644356863131 0.06210643944785 -0.12379331316212 0.12756128035896 -0.13080530526111 0.11426231661241 -0.07343563552966 -0.01708466006267 -1.26991422586749 3.80156439899563 -0.02864769494142 0.59882361085194 -1.37959105400715 -0.14448695626023 0.02453435978682 0.40609921397601 -0.04258043684188 -0.13593802727714 0.51530714215546 0.07433449273234 -0.17789649582219 0.27782787400027 0.58710352914991 -0.20005373460545 detK is 4.04639673E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 6 |rgnorm| 1.33120246E-05 pred-step length 0.351111 pred-step by tangent would be 0.00002739678876 0.00029592870730 -0.00043862723575 -0.00036525979561 -0.00081263025177 -0.00002369646975 -0.00006064197321 0.00042802060791 -0.00003668828612 0.00065744162637 -0.00002564563592 0.00065733458980 -0.00060988932683 0.00043662199196 0.00132100165098 0.00531574029308 -0.00258623802929 -0.00024191900008 -0.00088692432586 -0.04454695676885 -0.00029371295939 -0.00003462136526 0.04533381712716 -0.00063127204467 -0.00089136636090 -0.04730596580842 0.00007575903309 -0.00207137444562 -0.00895972258226 0.00012521062154 0.00396778732077 -0.04480299288285 -0.00017960894938 0.00224640103498 -0.01582460697276 -0.00015320822215 -0.00253688771053 -0.01734987450063 -0.00042338918669 0.00209966730942 -0.01640628867352 0.00044922615837 -0.00084741184894 0.04922810098825 -0.00012407730594 0.00018480879903 -0.00421770934478 0.00006179104044 0.00016678095832 -0.00052321749732 0.00016590599718 -0.00043025986724 -0.00632331530757 0.00006470638307 -0.00022373258174 -0.00030871915609 -0.00014873582592 0.00044325172584 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0220098736 Ag is ... 0.00000284322423 0.00003067733378 -0.00004549388387 -0.00003789341313 -0.00008424604426 -0.00000245869432 -0.00000627904700 0.00004438686992 -0.00000380365429 0.00006818379758 -0.00000267008311 0.00006820530954 -0.00006319704716 0.00004530485799 0.00013701956219 0.00055096204319 -0.00026853884259 -0.00002510981359 -0.00009190788893 -0.00461823985236 -0.00003048249079 -0.00000356115800 0.00470323230762 -0.00006549750040 -0.00009237999750 -0.00490428317807 0.00000784448272 -0.00021485334161 -0.00092882684795 0.00001300952087 0.00041135967345 -0.00464465211141 -0.00001862040214 0.00023294888515 -0.00164169964129 -0.00001589851445 -0.00026304456617 -0.00179993976998 -0.00004389479743 0.00021771191268 -0.00170206077734 0.00004660956658 -0.00008789766139 0.00510727495663 -0.00001286906401 0.00001914807585 -0.00043750782817 0.00000640647027 0.00001730720318 -0.00005427553654 0.00001720655967 -0.00004462313773 -0.00065608515408 0.00000670751488 -0.00002320699936 -0.00003202880062 -0.00001542371404 0.00004597022670 tang*gmat*Ag 0.0364168163 pred-step length set to 0.351111 pred-step by Branin used 0.00002741281040 0.00029577404588 -0.00043862710472 -0.00036534752966 -0.00081225420501 -0.00002370538365 -0.00006053913127 0.00042795388263 -0.00003667275083 0.00065739082217 -0.00002574347854 0.00065759822871 -0.00060931130659 0.00043680462076 0.00132106755324 0.00531207417897 -0.00258910440272 -0.00024209506639 -0.00088612551381 -0.04452653857964 -0.00029389547652 -0.00003433473451 0.04534598927061 -0.00063149101638 -0.00089067732606 -0.04728441161892 0.00007563220479 -0.00207149821356 -0.00895523961531 0.00012543067299 0.00396610461028 -0.04478119111156 -0.00017952771630 0.00224596553087 -0.01582836854537 -0.00015328476643 -0.00253613159956 -0.01735403317526 -0.00042320958930 0.00209905898978 -0.01641033755063 0.00044938390620 -0.00084746109684 0.04924154713990 -0.00012407646496 0.00018461525716 -0.00421821079304 0.00006176767656 0.00016686657137 -0.00052329498873 0.00016589622182 -0.00043023184750 -0.00632561362309 0.00006467018376 -0.00022374917399 -0.00030880414881 -0.00014870700097 0.00044321974130 along NT |Ag| = 0.0364168171 at node 6 ketten-point nach predictor phi & psi is { 161.601889, -108.767998 }, smallest SVD of gmat(i,j) is 0.00689334794 Product of SVD of gmat(i,i) is 2.2191189E-14 vector of singular values 2.6620969316 2.1667243353 1.6553309861 0.7961802784 0.3267629206 7.3477884165 5.3254679771 4.4848171121 4.1985595218 3.8163738205 3.7229340084 3.4003619249 3.1795176946 3.0609796923 2.9230065415 2.7976930632 2.7528969221 2.6774395449 2.3628651171 2.0705992175 1.8855759270 1.7223076725 1.5511386554 1.4433594354 1.1496295574 0.9311056609 0.8789941022 0.8932358391 0.7054593155 0.6572393337 0.6266041589 0.5593985640 0.5071184247 0.4704189341 0.4493508597 0.4131896439 0.4148023294 0.3111467049 0.2982095985 0.2654587735 0.2560982151 0.2342213665 0.2496041014 0.2479827913 0.1995178627 0.1972549289 0.1781944678 0.1600515052 0.1652360148 0.1190011461 0.0993915616 0.0871779486 0.0708298875 0.0545909822 0.0343992731 0.0262452405 0.0068933479 0.0113868676 7 1.08235747806805 1.50769100459469 109.09195613726962 1.22987446655552 120.59898867119504 1.08151567456378 108.61249591563211 -52.78373002681533 1.08078538302743 113.32217812432697 -174.06142980828838 1.35490012607821 115.48180733115791 -116.40483407080502 1.46788467951635 127.52868752732998 179.29128090667754 1.53107938416929 103.57159599055053 161.60188887631972 1.23387047170849 118.46603123881448 67.74415897225866 1.08417560543164 109.01767314386272 -86.50572249514073 0.99428994466470 117.64153314320637 10.86823552474672 1.52696404624343 114.39368497119554 35.33806084417242 1.07602643161784 110.24126518053738 -67.00319145607475 1.08427249327738 109.48671345826439 -186.63665408575361 1.08315898082441 111.99399057752235 51.89477563229276 1.34372357403207 118.47246357939069 -108.76799764434504 1.45495741471335 123.13823309492123 176.78214851827315 1.08236329786351 110.55107232167776 120.59530509761507 0.99003408533473 119.16695204769640 -1.08720345710219 1.07696039259049 108.65219480908752 0.93442515407884 1.08355456693869 110.54293560762555 smallest SVD of gmat(i,j) is 0.00689334794 Product of SVD of gmat(i,i) is 2.2191189E-14 vector of singular values 2.6620969316 2.1667243353 1.6553309861 0.7961802784 0.3267629206 7.3477884165 5.3254679771 4.4848171121 4.1985595218 3.8163738205 3.7229340084 3.4003619249 3.1795176946 3.0609796923 2.9230065415 2.7976930632 2.7528969221 2.6774395449 2.3628651171 2.0705992175 1.8855759270 1.7223076725 1.5511386554 1.4433594354 1.1496295574 0.9311056609 0.8789941022 0.8932358391 0.7054593155 0.6572393337 0.6266041589 0.5593985640 0.5071184247 0.4704189341 0.4493508597 0.4131896439 0.4148023294 0.3111467049 0.2982095985 0.2654587735 0.2560982151 0.2342213665 0.2496041014 0.2479827913 0.1995178627 0.1972549289 0.1781944678 0.1600515052 0.1652360148 0.1190011461 0.0993915616 0.0871779486 0.0708298875 0.0545909822 0.0343992731 0.0262452405 0.0068933479 0.0113868676 kette( 7) angstroem,degree in Vri2 1 ch2 1.08235748 2 cc3 1.507691 3 cch3 109.091956 4 oc4 1.22987447 5 occ4 120.598989 6 hc5 1.08151567 7 hcc5 108.612496 8 dih5 -52.78373 9 hc6 1.08078538 10 hcc6 113.322178 11 dih6 -174.06143 12 nc7 1.35490013 13 ncc7 115.481807 14 dih7 -116.404834 15 cn8 1.46788468 16 cnc8 127.528688 17 dih8 179.291281 18 cc9 1.53107938 19 ccn9 103.571596 20 dih9 161.601889 21 oc10 1.23387047 22 occ10 118.466031 23 dih10 67.744159 24 hc11 1.08417561 25 hcn11 109.017673 26 dih11 -86.5057225 27 hn12 0.994289945 28 hnc12 117.641533 29 dih12 10.8682355 30 cc13 1.52696405 31 ccn13 114.393685 32 dih13 35.3380608 33 hc14 1.07602643 34 hcc14 110.241265 35 dih14 -67.0031915 36 hc15 1.08427249 37 hcc15 109.486713 38 dih15 -186.636654 39 hc16 1.08315898 40 hcc16 111.993991 41 dih16 51.8947756 42 nc17 1.34372357 43 ncc17 118.472464 44 dih17 -108.767998 45 cn18 1.45495741 46 cnc18 123.138233 47 dih18 176.782149 48 hc19 1.0823633 49 hcn19 110.551072 50 dih19 120.595305 51 hn20 0.990034085 52 hnc20 119.166952 53 dih20 -1.08720346 54 hc21 1.07696039 55 hcn21 108.652195 56 dih21 0.934425154 57 hc22 1.08355457 58 hcn22 110.542936 Energy -492.62681 at iter 2kete( 7) iterNT= 1 Diag of Hessian 0.37854600000000 0.33001350000000 0.25598020000000 0.81536760000000 0.64828840000000 0.38067700000000 0.25797300000000 0.20287670000000 0.37972070000000 0.27352260000000 0.19412820000000 0.52065010000000 0.69522180000000 0.13650670000000 0.37651460000000 0.57231750000000 0.06019730000000 0.31354480000000 0.50889270000000 0.43581380000000 0.80000460000000 0.66917000000000 0.16042090000000 0.36635600000000 0.31463000000000 0.26381180000000 0.53133260000000 0.34254100000000 0.05067010000000 0.31793960000000 0.52902060000000 0.40816030000000 0.39592860000000 0.27451160000000 0.21154720000000 0.37130410000000 0.27115470000000 0.21678190000000 0.37370500000000 0.26108970000000 0.20987690000000 0.55074520000000 0.73831180000000 0.14916850000000 0.38736970000000 0.43704360000000 0.05485230000000 0.37349010000000 0.29785430000000 0.21034360000000 0.54897300000000 0.31935850000000 0.04245720000000 0.39357140000000 0.29321700000000 0.21793350000000 0.37083100000000 0.29888020000000 eigenvalues of H -0.00310550328 0.000323523964 0.0140636921 0.0254748922 0.0291201161 0.0566211916 0.0710151326 0.0763789274 0.0830616806 0.127065164 0.141782734 0.147265723 0.148710527 0.18182907 0.190331255 0.206350715 0.213276694 0.221112287 0.240201137 0.261391887 0.265322599 0.270894903 0.275961752 0.281841887 0.295126896 0.301889034 0.319009647 0.341996333 0.350621467 0.354868789 0.356778627 0.36319618 0.368129669 0.37546635 0.380834991 0.381774917 0.384258167 0.393299432 0.395502693 0.401659351 0.406623752 0.407757934 0.413372038 0.429226104 0.465051295 0.488196451 0.494254885 0.510661948 0.529018724 0.545073509 0.571426896 0.59640094 0.67551337 0.788292307 0.834296185 0.896223765 1.16622245 1.25279422 first 10 eigenvector componentes phi psi of H 1 -0.0507910172 -0.00516058239 2 0.596434463 0.0295248626 3 -0.28618999 0.0185360963 4 -0.0515738701 -0.0083278245 5 0.0731411698 0.010525307 6 -0.0423703858 0.00528546695 7 -0.233010757 0.0118487047 8 0.00864181457 0.0110283267 9 -0.0861048193 -0.0203608365 10 -0.280021126 0.00137291347 det of Hessian -9.0869301E-38 grad 0.00000140000000 0.00005470000000 0.00001300000000 -0.00010700000000 0.00034440000000 0.00005960000000 0.00013960000000 -0.00018060000000 0.00018990000000 -0.00026780000000 0.00065080000000 -0.00002950000000 -0.00008990000000 -0.00121150000000 -0.00040220000000 0.00086590000000 0.00124800000000 0.00005530000000 -0.00315920000000 -0.00098750000000 0.00018800000000 -0.00045790000000 0.00187520000000 0.00002680000000 -0.00055490000000 0.00016100000000 0.00009420000000 0.00034880000000 0.00009490000000 -0.00027550000000 0.00065750000000 -0.00295320000000 0.00025410000000 -0.00021270000000 -0.00014210000000 0.00002550000000 -0.00006010000000 0.00061180000000 -0.00029510000000 0.00021770000000 -0.00018640000000 0.00082670000000 -0.00277370000000 0.00483730000000 0.00012520000000 0.00182610000000 -0.00130060000000 -0.00005460000000 -0.00008730000000 0.00065840000000 0.00001800000000 0.00005560000000 0.00076940000000 0.00014170000000 -0.00019030000000 0.00046780000000 0.00074100000000 -0.00001760000000 gradcont 0.00003067189268 0.00002985144773 -0.00008630745361 -0.00034416903003 0.00027543098378 0.00031069563072 -0.00022348429226 -0.00022571332000 -0.00010940162929 0.00010302756784 0.00003793829724 -0.00017054165862 0.00017222699555 0.00023753432597 0.00000007049518 0.00060523029633 0.00074132841997 -0.00061446889095 0.00028092182683 -0.00069476492481 -0.00058432348448 0.00057285270355 -0.00010355015269 0.00059903892775 -0.00107153036602 -0.00096109650987 0.00050850245865 -0.00006593442073 -0.00154555163365 -0.00047421053824 0.00001472074161 -0.00191940484124 0.00030900184895 0.00036759096433 0.00090439797144 0.00007406985195 -0.00002520999936 0.00094289090384 -0.00015275095605 -0.00002854432955 0.00095444806051 0.00091125784311 -0.00068923097966 -0.00074651960015 -0.00009104715028 -0.00019738085976 -0.00006806993147 0.00010687080442 -0.00014119360915 0.00015385806593 -0.00011345477282 0.00013149560497 0.00046697370401 0.00032525433605 -0.00006425971610 0.00047503564863 -0.00025747506611 0.00019626609043 full gradient norm 0.00250420725 projector by dyadic product print rgeq leave out rgrad 0.00000717670958 -0.00000167271761 -0.00000891165702 0.00000584503366 -0.00010000824379 0.00000492045589 0.00000394692334 -0.00000401196409 -0.00000212579427 -0.00000217095783 0.00003946476908 0.00006481972364 -0.00002695378528 -0.00001094039206 0.00002139216962 0.00005626427303 0.00006536811144 0.00001107829219 -0.00032014643900 0.00009075272238 0.00003282562891 -0.00012524120703 0.00004577583552 0.00000538633518 0.00000583922289 0.00001090514940 0.00000625457659 0.00002161912128 0.00000067987480 0.00000367443015 0.00006429168534 -0.00013426532409 -0.00001730575175 0.00001956356444 0.00002831293257 -0.00000039559466 -0.00001388632337 -0.00002254247079 0.00001146400143 0.00001740753513 -0.00005901359395 0.00010998961849 -0.00009430273994 0.00008934271860 0.00001862966812 0.00011101484580 -0.00002693513636 0.00001073657730 -0.00000403570332 0.00003371857798 0.00000286103697 0.00004066023385 0.00001982213296 0.00001341720798 -0.00002108224872 0.00000665921812 0.00000685989131 PES reduced grad norm 0.00047939611 tang from rgeq is 0.00012743385561 0.00134590612372 -0.00175254036107 -0.00044178044483 -0.00448440982401 -0.00006282479294 -0.00049896709664 0.00172821965074 -0.00022632535825 0.00246304685141 -0.00010179445850 0.00073071258543 -0.00337405863191 0.00133472929579 0.00303237162431 0.02817163100567 0.00187562017008 -0.00004503090809 -0.00355066490072 -0.22224477620014 0.00019278168517 -0.00284951609104 0.06750383206574 -0.00104284194579 -0.00646877344734 -0.23393976560905 0.00068581950790 -0.00350639718716 -0.05087408036635 -0.00019172680096 0.01829781944791 -0.22846270121282 -0.00053203238704 0.00800632597689 -0.02030490676815 -0.00022926300217 -0.01016034691524 -0.02152220268953 -0.00233215985973 0.00879173461112 -0.02032922247455 0.00002557724884 0.00071029451848 0.07235852416192 -0.00010189956512 -0.00006961454726 -0.00709311956332 0.00010294310096 0.00046908104784 -0.00163413568694 0.00046847730044 -0.00071861068151 -0.00821151572923 0.00007204555992 -0.00080181626483 -0.00116888570341 -0.00046849533101 0.00095865956719 test: rgeq*tang gives -4.03781599E-19 5.78774966E-19 -9.54086662E-20 7.27124846E-19 -6.48297842E-19 7.20631478E-19 1.45250119E-18 -2.27462757E-18 2.55811891E-18 -1.89129222E-18 5.86517376E-18 1.82143847E-18 -1.25181411E-17 -1.38684704E-17 1.55790535E-18 1.16999602E-17 1.43254447E-17 1.19717519E-18 3.78335736E-17 -1.76095609E-16 7.39290356E-18 -9.03614748E-18 1.19131214E-17 1.09841644E-17 -2.57391078E-17 -2.69028715E-17 6.55571076E-18 -8.81639537E-18 5.35968038E-18 -8.51640012E-18 4.38816006E-17 9.50493787E-17 6.62459174E-19 -1.09004141E-17 1.86688709E-18 6.90206121E-18 -3.91194226E-18 2.68752966E-18 -3.62117173E-18 1.16496941E-17 7.58015078E-18 3.58040827E-18 -7.23535544E-17 6.25601594E-17 1.55854062E-18 1.22870599E-17 -1.26021562E-17 -1.99391556E-18 1.73472348E-18 7.99599102E-18 4.16433161E-18 -7.99514399E-18 7.42614961E-18 1.34085316E-18 -3.12385751E-18 3.07642366E-18 7.9621097E-18 tang * gmat * told 0.935578874 tcov is -0.00064159925429 -0.00283829180084 -0.00539567265890 -0.00194420775856 -0.00899158270963 -0.00622347064399 0.25073281802753 -0.12066179803128 0.18643279261887 -0.36683762441018 0.49176459615325 -0.27870543020265 -1.09588099932263 -0.51087982870766 -0.18150373034544 1.78708174562010 0.39941778338501 -0.25576236152727 -3.56225634238162 -1.67387024379099 0.02245965992600 -0.13289497724528 0.60316201104921 0.11408159493559 0.06160314127403 0.02446367729133 0.01680079755957 0.09923465625451 0.74215010750872 -0.03235356896922 1.05402041075409 -1.39136173361960 0.05873456395264 -0.04363613047094 -0.27655886263948 0.04913315506109 -0.09984530601355 0.12783327941821 -0.12001431870265 0.11660569591667 -0.09828965146974 0.03101340484274 -1.42121995755907 2.99280825698948 -0.03652391162578 0.65935288552979 -1.51059998228454 -0.11787008145477 0.02620159909061 0.30142621196644 -0.02141520758319 -0.12152142485134 0.33924237076605 0.03912028056836 -0.13399264050337 0.11931103464661 0.52712630705099 -0.21586151767903 detK is 1.14004158E-35 dstep by linsolve dstep norm Chartesian whould be 0.0331524904 dstep norm by gmat whould be 0.0636614599 dstep is -0.00000808745595 0.00009950404191 -0.00005954545102 0.00008563563638 -0.00021033585792 -0.00001288798569 0.00001691423152 -0.00002862447190 -0.00000427308005 0.00002557064602 -0.00018680974416 -0.00027442070894 -0.00044168315710 0.00011894526634 -0.00023480484443 0.00229405152543 0.00146559121139 0.00006229416520 0.00012918163855 -0.01470109144304 0.00019547029719 -0.00055055776173 -0.01196202542576 0.00014438641209 -0.00058311705957 -0.01515298764595 0.00007922450901 0.00031872063067 -0.00406506361966 -0.00009919543709 0.00090282713246 -0.01552061609901 -0.00001717491438 0.00026896053248 0.00468296785348 0.00005341371029 -0.00044266057794 0.00520196022079 -0.00017074240132 0.00029797901080 0.00504942506873 -0.00038105645342 0.00078413933871 -0.01286411580618 0.00003616968905 -0.00026609096917 0.00061202416045 -0.00005165317085 0.00003647156852 -0.00005265353363 -0.00002979017896 0.00013350110308 0.00129042854856 -0.00005990453911 0.00003230173204 -0.00011019872519 0.00002278172883 -0.00025201499374 dstep phi & psi is -0.01470109144304 -0.01286411580618 point nach dstep addition in Bohr/radian 2.04535166094601 2.84922334372754 1.90395426183638 2.32421216541293 2.10463907472484 2.04375608191787 1.89566256208383 -0.92127849778729 2.04238464546034 1.97787067912590 -3.03813183709476 2.56011642717587 2.01509606531224 -2.03152865876899 2.77366596233805 2.22808952238254 3.13068873891085 2.89338377754210 1.80779452921618 2.80578392504223 2.33187335742093 2.06707172310948 1.17039658847562 2.04893989850794 1.90213420742469 -1.52496265530714 1.87901540988835 2.05355079516857 0.18562142870000 2.88544542427398 1.99744925790299 0.60124489212420 2.03337862642119 1.92434199459247 -1.16474332334035 2.04903201734826 1.91046096165380 -3.25222213324814 2.04670362710256 1.95496184189453 0.91078411741981 2.53888916340939 2.06851868573071 -1.91122378079604 2.74950794033317 2.14890149497721 3.08604255065306 2.04531909305356 1.92951666024571 2.10473246656242 1.87086398449527 2.07998915779025 -0.01768485126995 2.03510082771692 1.89637082597918 0.01619859670061 2.04764470084692 1.92908616123404 ketten-point nach dstep addition phi & psi { 160.759578, -109.505057 }, Nr j in vri2 is = 7 hypo |dstep| 0.0636614599 rg 0.00047939611 smallest SVD of gmat(i,j) is 0.00690264678 Product of SVD of gmat(i,i) is 2.17016839E-14 vector of singular values 2.6619238145 2.1667229460 1.6554860310 0.7960836009 0.3267331675 7.3739450228 5.3251072085 4.4791938081 4.1994169925 3.8157441364 3.7241078884 3.4002714274 3.1792195531 3.0615430969 2.9221692187 2.7973081494 2.7524338568 2.6785631936 2.3622019047 2.0707845715 1.8863260436 1.7232489457 1.5495004864 1.4439934064 1.1494257384 0.9313338924 0.8794657062 0.8923126073 0.7056452572 0.6571707838 0.6265694258 0.5594468895 0.5069336328 0.4704111932 0.4488162258 0.4132801029 0.4148952539 0.3112116727 0.2982246442 0.2655446652 0.2561137428 0.2342190376 0.2495796158 0.2479567026 0.1995213727 0.1972809728 0.1756186713 0.1597653430 0.1643682917 0.1193362088 0.0994509459 0.0870892699 0.0708160909 0.0543891888 0.0343306835 0.0261326758 0.0069026468 0.0114339233 7 1.08235319837181 1.50774365985201 109.08854443421038 1.22991978297064 120.58693731416260 1.08150885453728 108.61346502971971 -52.78537008825892 1.08078312181145 113.32364321443464 -174.07213321828354 1.35475490893160 115.45650075017805 -116.39801900899789 1.46776042617683 127.66012699874108 179.37525309823206 1.53111234881309 103.57899755328751 160.75957837587282 1.23397391010757 118.43448660244498 67.05878539562509 1.08425201141009 108.98426299712847 -87.37392474099272 0.99433186845822 117.65979449032901 10.63532453408357 1.52691155429271 114.44541315591587 34.44879503936789 1.07601734304698 110.25667548402363 -66.73487716039648 1.08430075858807 109.46135087519487 -186.33860371759872 1.08306862786081 112.01106351735693 52.18408637993987 1.34352192769467 118.51739145439680 -109.50505719291598 1.45497655488341 123.12298720530288 176.81721491989884 1.08233596418992 110.55316198864246 120.59228827233827 0.99001832105512 119.17460109752221 -1.01326734693388 1.07692869248202 108.65404556201898 0.92811123216902 1.08356662250720 110.52849621199846 smallest SVD of gmat(i,j) is 0.00690264678 Product of SVD of gmat(i,i) is 2.17016839E-14 vector of singular values 2.6619238145 2.1667229460 1.6554860310 0.7960836009 0.3267331675 7.3739450228 5.3251072085 4.4791938081 4.1994169925 3.8157441364 3.7241078884 3.4002714274 3.1792195531 3.0615430969 2.9221692187 2.7973081494 2.7524338568 2.6785631936 2.3622019047 2.0707845715 1.8863260436 1.7232489457 1.5495004864 1.4439934064 1.1494257384 0.9313338924 0.8794657062 0.8923126073 0.7056452572 0.6571707838 0.6265694258 0.5594468895 0.5069336328 0.4704111932 0.4488162258 0.4132801029 0.4148952539 0.3112116727 0.2982246442 0.2655446652 0.2561137428 0.2342190376 0.2495796158 0.2479567026 0.1995213727 0.1972809728 0.1756186713 0.1597653430 0.1643682917 0.1193362088 0.0994509459 0.0870892699 0.0708160909 0.0543891888 0.0343306835 0.0261326758 0.0069026468 0.0114339233 kette( 7) angstroem,degree in Vri2 1 ch2 1.0823532 2 cc3 1.50774366 3 cch3 109.088544 4 oc4 1.22991978 5 occ4 120.586937 6 hc5 1.08150885 7 hcc5 108.613465 8 dih5 -52.7853701 9 hc6 1.08078312 10 hcc6 113.323643 11 dih6 -174.072133 12 nc7 1.35475491 13 ncc7 115.456501 14 dih7 -116.398019 15 cn8 1.46776043 16 cnc8 127.660127 17 dih8 179.375253 18 cc9 1.53111235 19 ccn9 103.578998 20 dih9 160.759578 21 oc10 1.23397391 22 occ10 118.434487 23 dih10 67.0587854 24 hc11 1.08425201 25 hcn11 108.984263 26 dih11 -87.3739247 27 hn12 0.994331868 28 hnc12 117.659794 29 dih12 10.6353245 30 cc13 1.52691155 31 ccn13 114.445413 32 dih13 34.448795 33 hc14 1.07601734 34 hcc14 110.256675 35 dih14 -66.7348772 36 hc15 1.08430076 37 hcc15 109.461351 38 dih15 -186.338604 39 hc16 1.08306863 40 hcc16 112.011064 41 dih16 52.1840864 42 nc17 1.34352193 43 ncc17 118.517391 44 dih17 -109.505057 45 cn18 1.45497655 46 cnc18 123.122987 47 dih18 176.817215 48 hc19 1.08233596 49 hcn19 110.553162 50 dih19 120.592288 51 hn20 0.990018321 52 hnc20 119.174601 53 dih20 -1.01326735 54 hc21 1.07692869 55 hcn21 108.654046 56 dih21 0.928111232 57 hc22 1.08356662 58 hcn22 110.528496 Energy -492.626834 at iter 2kete( 7) iterNT= 2 Diag of Hessian 0.37855190000000 0.32997070000000 0.25596050000000 0.81503250000000 0.64902520000000 0.38069100000000 0.25796050000000 0.20286730000000 0.37972710000000 0.27358820000000 0.19413770000000 0.52108250000000 0.69646380000000 0.13621540000000 0.37687190000000 0.57553040000000 0.06016910000000 0.31355790000000 0.51135150000000 0.43576470000000 0.79941020000000 0.67013010000000 0.16120100000000 0.36610840000000 0.31475910000000 0.26394980000000 0.53119530000000 0.34257280000000 0.05127650000000 0.31795190000000 0.53226270000000 0.40630680000000 0.39595160000000 0.27460850000000 0.21129430000000 0.37120120000000 0.27125100000000 0.21712430000000 0.37394760000000 0.26110660000000 0.20976830000000 0.55132080000000 0.73878080000000 0.14913010000000 0.38735640000000 0.43734810000000 0.05496670000000 0.37355480000000 0.29780560000000 0.21029870000000 0.54902980000000 0.31938770000000 0.04252170000000 0.39365020000000 0.29318470000000 0.21791550000000 0.37081420000000 0.29893630000000 eigenvalues of H -0.00318654843 0.000458137551 0.0142832545 0.0254733427 0.0291947565 0.056818879 0.0718817853 0.0764456135 0.083048958 0.126949484 0.141771513 0.147249459 0.148648014 0.18183732 0.190152639 0.206450404 0.213250983 0.221216344 0.240279439 0.261431729 0.265336253 0.271096324 0.275929617 0.281895062 0.294811766 0.302323878 0.31954462 0.342233654 0.350687915 0.354916323 0.356774892 0.363290093 0.368093568 0.375517442 0.380884466 0.381795703 0.384277909 0.393344965 0.395506768 0.401801752 0.406615211 0.407624794 0.413380472 0.429420341 0.465251366 0.488515582 0.494289644 0.511064341 0.528792993 0.545153749 0.571135039 0.596543845 0.67733603 0.7886162 0.834324686 0.896940939 1.16873899 1.2564372 first 10 eigenvector componentes phi psi of H 1 -0.0516460608 -0.00497103133 2 0.605767574 0.0290206718 3 -0.290977573 0.0181878462 4 -0.0525668427 -0.00803099494 5 0.0743371031 0.0108211913 6 -0.0431019717 0.00541953316 7 -0.237138033 0.0114307334 8 0.00860103301 0.0110375708 9 -0.087507323 -0.0200335998 10 -0.284387276 0.00099945773 det of Hessian -1.38621988E-37 grad -0.00000380000000 0.00005220000000 0.00001860000000 -0.00010760000000 0.00044590000000 0.00005730000000 0.00013640000000 -0.00017990000000 0.00019170000000 -0.00027170000000 0.00062870000000 -0.00008340000000 -0.00003980000000 -0.00121890000000 -0.00043120000000 0.00076090000000 0.00122030000000 0.00004560000000 -0.00290940000000 -0.00108600000000 0.00015170000000 -0.00033960000000 0.00186070000000 0.00002090000000 -0.00057040000000 0.00015240000000 0.00009020000000 0.00033720000000 0.00009990000000 -0.00028620000000 0.00059780000000 -0.00288070000000 0.00027520000000 -0.00023630000000 -0.00017340000000 0.00002650000000 -0.00004930000000 0.00064590000000 -0.00031220000000 0.00020510000000 -0.00013160000000 0.00071870000000 -0.00268230000000 0.00487160000000 0.00011000000000 0.00173200000000 -0.00130450000000 -0.00006930000000 -0.00008170000000 0.00063720000000 0.00001110000000 0.00001330000000 0.00076470000000 0.00012860000000 -0.00017240000000 0.00047340000000 0.00075530000000 -0.00006510000000 gradcont 0.00003399227286 -0.00001335494136 -0.00009569260189 -0.00037402145055 0.00035299775935 0.00029607619318 -0.00021632583722 -0.00027162527775 -0.00009196311702 0.00006835454795 0.00000497672491 -0.00035135957005 0.00022525596901 0.00028362868797 -0.00006043791477 0.00071383340946 0.00075089214746 -0.00069501186003 0.00044295814199 -0.00077697262471 -0.00054440076945 0.00051745146429 -0.00015097944825 0.00061097663692 -0.00104762298497 -0.00091463482743 0.00061699429969 -0.00005715289295 -0.00160706834876 -0.00035306259589 -0.00007012955537 -0.00198353364474 0.00036517716861 0.00035619314054 0.00091446107290 0.00011841083248 -0.00003752701658 0.00104975352123 -0.00024647375807 -0.00000912698070 0.00103389708491 0.00080026734721 -0.00061773274282 -0.00061083646658 -0.00007606285190 -0.00018413199802 -0.00009892288801 0.00008549590147 -0.00011606599687 0.00010430769877 -0.00009653843534 0.00011811965348 0.00030377237484 0.00026000367100 -0.00004429290950 0.00035915022739 -0.00020565745462 0.00014434516584 full gradient norm 0.00251982506 projector by dyadic product print rgeq leave out rgrad 0.00000199374996 -0.00000433900820 -0.00000337629294 0.00000557790864 0.00000018082227 0.00000245915989 0.00000034676825 -0.00000279105735 -0.00000089223995 -0.00000528739422 0.00001556142696 0.00001119795188 0.00002333189608 -0.00001479893134 -0.00000635830056 -0.00005112402415 0.00003417953466 0.00000124784516 -0.00006197168060 -0.00000456660285 -0.00000393211091 -0.00000595991627 0.00002587932395 -0.00000057683174 -0.00000800668521 0.00000186239336 0.00000199515152 0.00000905398950 0.00000540194036 -0.00000620204949 0.00000284181476 -0.00005344991321 0.00000299364426 -0.00000335129483 -0.00000248437627 0.00000052801743 -0.00000295000034 0.00000968631937 -0.00000473168331 0.00000421670408 -0.00000383782422 -0.00000012456363 0.00000500105766 0.00010963699652 0.00000311530252 0.00001185561620 -0.00002707802671 -0.00000377069014 0.00000180991317 0.00001067586672 -0.00000408362058 -0.00000168383610 0.00001291099695 -0.00000006120594 -0.00000268308316 0.00001089892584 0.00001899429425 PES reduced grad norm 0.000163244366 tang from rgeq is 0.00014113163477 0.00152818624432 -0.00195043018512 -0.00015205127280 -0.00532807472036 -0.00006091447356 -0.00063056039570 0.00190367686678 -0.00027382838229 0.00266971942245 -0.00015077228065 0.00015360505125 -0.00400015817308 0.00143841021228 0.00271634177969 0.03297308112815 0.00659188840174 0.00032500160148 -0.00422181054117 -0.25941162467810 0.00072890762997 -0.00474680477152 0.03279571496506 -0.00067326020948 -0.00832998214805 -0.27288576098709 0.00084123393790 -0.00209161025994 -0.06269583706544 -0.00062564045144 0.02086018178024 -0.26872632263842 -0.00056349166741 0.00859487305002 -0.00918907534118 -0.00010413597524 -0.01111458613641 -0.00921561814551 -0.00269615671940 0.00961310006472 -0.00885428169192 -0.00064375866078 0.00287784525337 0.03477534398794 0.00005305348615 -0.00047931324180 -0.00480642833269 0.00006089193035 0.00044022972681 -0.00167213096861 0.00044450802514 -0.00030890642942 -0.00425682167153 0.00000921510436 -0.00087480016436 -0.00129429715886 -0.00049731358770 0.00076058919225 test: rgeq*tang gives -3.4105153E-19 -4.81763224E-19 -2.81706284E-19 1.2032103E-18 -1.74457023E-18 2.32424214E-19 3.56729911E-20 6.26724972E-19 -9.55347285E-19 2.35901323E-18 1.68347798E-20 6.79214545E-20 5.76657384E-19 -1.01008679E-18 -1.92848226E-18 -2.1207058E-17 -1.1606469E-18 3.97083752E-18 -3.87136409E-18 -1.89959844E-17 2.88338486E-17 -5.62006361E-18 4.60431228E-18 -5.96283402E-18 7.55548095E-18 -3.15092617E-17 1.1319841E-17 1.81410635E-18 2.07709353E-18 -4.93517129E-18 -8.48282321E-18 1.4704492E-18 -6.6770019E-19 2.28328319E-18 -2.40435596E-18 -3.14344515E-18 2.2109426E-17 8.22341937E-18 -1.7700871E-18 -9.35948907E-18 1.01960268E-18 3.60836036E-18 -1.20854661E-17 4.93396692E-18 -1.12485975E-18 -6.55772908E-18 1.29850151E-18 6.86096687E-20 1.47722546E-18 -1.36202898E-18 -2.10524745E-18 -2.39117401E-18 -5.95157112E-18 3.54059772E-19 -4.67562187E-19 -2.10064171E-19 -3.17806762E-18 tang * gmat * told 0.86034744 tcov is -0.00072118032485 -0.00325074411679 -0.00616809207257 -0.00207951539269 -0.01049126733464 -0.02758762374184 0.30695271193746 -0.06517741806296 0.19176460934690 -0.39672627212822 0.47714427553539 -0.26465609621746 -1.08889039618070 -0.57460828384253 -0.17464458402041 1.78473833520063 0.06923894603173 -0.22931603853057 -3.43878989101962 -1.92811103542616 0.01538344948304 -0.11402198767511 0.42212836209785 0.10646681202927 0.10331232821657 0.00446086281981 0.01985146665204 0.09368549851616 0.85241842489304 -0.02798687180665 0.89151746646731 -1.32840490368583 0.05721584172481 -0.04320728605756 -0.25521939869846 0.04079982334793 -0.08572828622081 0.11362103011544 -0.10954995473536 0.10818491850808 -0.11157756799204 0.05316574492205 -1.33627915674269 2.43141063317552 -0.02714230883721 0.62663019196747 -1.53850122317110 -0.09725427538155 0.02792800657670 0.21459872041021 -0.01256328413728 -0.10551739083647 0.22349999671056 0.02617098021107 -0.11485228919141 0.04360716793045 0.50869256010232 -0.21567910437939 detK is 1.55915449E-35 dstep by linsolve dstep norm Chartesian whould be 0.0289941623 dstep norm by gmat whould be 0.0626057761 dstep is -0.00000037975167 0.00009245327690 -0.00003357608928 0.00009121939404 -0.00025439296948 -0.00000037979832 -0.00003451225792 0.00003490535666 -0.00000497201356 0.00004325252140 -0.00001390028972 -0.00022743438732 -0.00032036742555 -0.00001070987942 -0.00014851012687 0.00188840220725 0.00168219797514 0.00015068390141 -0.00035865224499 -0.01144818551739 0.00018961386431 -0.00054606107015 -0.01256963389009 0.00016300294854 -0.00044418475777 -0.01194521689032 0.00007088807431 0.00037843403477 -0.00326987341053 -0.00013735446852 0.00080068486626 -0.01226565382524 -0.00002885188779 0.00018144579991 0.00382606174319 0.00003768852065 -0.00025225635879 0.00415669824633 -0.00008849532747 0.00017638565449 0.00391489764241 -0.00022151283613 0.00060463334073 -0.01370768262752 0.00005199476239 -0.00006635698989 0.00091401285036 -0.00000917359755 -0.00003295736809 0.00002543047937 -0.00000791501595 0.00011481879313 0.00174391798128 -0.00001131879702 -0.00000809264640 -0.00001575396045 -0.00001121185305 -0.00007374226228 dstep phi & psi is -0.01144818551739 -0.01370768262752 point nach dstep addition in Bohr/radian 2.04535128119434 2.84931579700444 1.90392068574710 2.32430338480697 2.10438468175536 2.04375570211955 1.89562804982592 -0.92124359243063 2.04237967344678 1.97791393164730 -3.03814573738448 2.55988899278855 2.01477569788669 -2.03153936864842 2.77351745221117 2.22997792458979 3.13237093688599 2.89353446144351 1.80743587697119 2.79433573952484 2.33206297128525 2.06652566203933 1.15782695458553 2.04910290145648 1.90169002266692 -1.53690787219746 1.87908629796267 2.05392922920334 0.18235155528946 2.88530806980546 1.99824994276925 0.58897923829895 2.03334977453340 1.92452344039237 -1.16091726159716 2.04906970586891 1.91020870529500 -3.24806543500181 2.04661513177508 1.95513822754902 0.91469901506222 2.53866765057326 2.06912331907145 -1.92493146342356 2.74955993509555 2.14883513798732 3.08695656350342 2.04530991945602 1.92948370287762 2.10475789704179 1.87085606947931 2.08010397658339 -0.01594093328867 2.03508950891989 1.89636273333278 0.01618284274016 2.04763348899388 1.92901241897177 ketten-point nach dstep addition phi & psi { 160.103646, -110.29045 }, Nr j in vri2 is = 7 hypo |dstep| 0.0626057761 rg 0.000163244366 smallest SVD of gmat(i,j) is 0.0069068665 Product of SVD of gmat(i,i) is 2.11919677E-14 vector of singular values 2.6617283963 2.1667269564 1.6556588475 0.7959814608 0.3267010471 7.3956107263 5.3246212907 4.4753008073 4.1995434302 3.8150396967 3.7249606980 3.4002254929 3.1790054809 3.0621573518 2.9214914636 2.7968198627 2.7517484823 2.6794482532 2.3615061281 2.0709480065 1.8870152243 1.7239944444 1.5483097408 1.4442163548 1.1492323674 0.9316210945 0.8799195290 0.8914052661 0.7058536377 0.6264643497 0.6571272016 0.5594410580 0.5067638114 0.4704073234 0.4483362246 0.4133544867 0.4149454842 0.3112729354 0.2982457129 0.2656118262 0.2561143141 0.2341956578 0.2495754774 0.2479444209 0.1995009138 0.1972554545 0.1736048193 0.1595503560 0.1631153753 0.1195646229 0.0995154763 0.0869601164 0.0707526878 0.0542101144 0.0342769808 0.0260425996 0.0069068665 0.0114794100 7 1.08235299741593 1.50779258400616 109.08662066598731 1.22996805418227 120.57236167056089 1.08150865355672 108.61148762298438 -52.78337015862431 1.08078049073589 113.32612140138320 -174.07292964622459 1.35463455586898 115.43814504865828 -116.39863263989260 1.46768183802307 127.76832447607785 179.47163594325986 1.53119208727848 103.55844829317762 160.10364565756277 1.23407424941665 118.40319960752669 66.33859841811925 1.08433826883275 108.95881308498711 -88.05833525947824 0.99436938080166 117.68147716351329 10.44797458666659 1.52683886945755 114.49128901982783 33.74602483676895 1.07600207528954 110.26707156264929 -66.51565996865685 1.08432070248899 109.44689765036875 -186.10044244952960 1.08302179816274 112.02116967100430 52.40839349381319 1.34340470818115 118.55203439324214 -110.29044956046147 1.45500406931941 123.11918522981166 176.86958399905089 1.08233110973245 110.55127367053268 120.59374533148861 0.99001413261018 119.18117972982857 -0.91334820601556 1.07692270283418 108.65358188753174 0.92720859671771 1.08356068945166 110.52427109156552 smallest SVD of gmat(i,j) is 0.0069068665 Product of SVD of gmat(i,i) is 2.11919677E-14 vector of singular values 2.6617283963 2.1667269564 1.6556588475 0.7959814608 0.3267010471 7.3956107263 5.3246212907 4.4753008073 4.1995434302 3.8150396967 3.7249606980 3.4002254929 3.1790054809 3.0621573518 2.9214914636 2.7968198627 2.7517484823 2.6794482532 2.3615061281 2.0709480065 1.8870152243 1.7239944444 1.5483097408 1.4442163548 1.1492323674 0.9316210945 0.8799195290 0.8914052661 0.7058536377 0.6264643497 0.6571272016 0.5594410580 0.5067638114 0.4704073234 0.4483362246 0.4133544867 0.4149454842 0.3112729354 0.2982457129 0.2656118262 0.2561143141 0.2341956578 0.2495754774 0.2479444209 0.1995009138 0.1972554545 0.1736048193 0.1595503560 0.1631153753 0.1195646229 0.0995154763 0.0869601164 0.0707526878 0.0542101144 0.0342769808 0.0260425996 0.0069068665 0.0114794100 kette( 7) angstroem,degree in Vri2 1 ch2 1.082353 2 cc3 1.50779258 3 cch3 109.086621 4 oc4 1.22996805 5 occ4 120.572362 6 hc5 1.08150865 7 hcc5 108.611488 8 dih5 -52.7833702 9 hc6 1.08078049 10 hcc6 113.326121 11 dih6 -174.07293 12 nc7 1.35463456 13 ncc7 115.438145 14 dih7 -116.398633 15 cn8 1.46768184 16 cnc8 127.768324 17 dih8 179.471636 18 cc9 1.53119209 19 ccn9 103.558448 20 dih9 160.103646 21 oc10 1.23407425 22 occ10 118.4032 23 dih10 66.3385984 24 hc11 1.08433827 25 hcn11 108.958813 26 dih11 -88.0583353 27 hn12 0.994369381 28 hnc12 117.681477 29 dih12 10.4479746 30 cc13 1.52683887 31 ccn13 114.491289 32 dih13 33.7460248 33 hc14 1.07600208 34 hcc14 110.267072 35 dih14 -66.51566 36 hc15 1.0843207 37 hcc15 109.446898 38 dih15 -186.100442 39 hc16 1.0830218 40 hcc16 112.02117 41 dih16 52.4083935 42 nc17 1.34340471 43 ncc17 118.552034 44 dih17 -110.29045 45 cn18 1.45500407 46 cnc18 123.119185 47 dih18 176.869584 48 hc19 1.08233111 49 hcn19 110.551274 50 dih19 120.593745 51 hn20 0.990014133 52 hnc20 119.18118 53 dih20 -0.913348206 54 hc21 1.0769227 55 hcn21 108.653582 56 dih21 0.927208597 57 hc22 1.08356069 58 hcn22 110.524271 Energy -492.626873 at iter 2kete( 7) iterNT= 3 Diag of Hessian 0.37854940000000 0.32992770000000 0.25594710000000 0.81471760000000 0.64946750000000 0.38068880000000 0.25796120000000 0.20287850000000 0.37973560000000 0.27362780000000 0.19414320000000 0.52140630000000 0.69721140000000 0.13603970000000 0.37712970000000 0.57770620000000 0.06026390000000 0.31353150000000 0.51472200000000 0.43540360000000 0.79876760000000 0.67099870000000 0.16204170000000 0.36585170000000 0.31478850000000 0.26404990000000 0.53107460000000 0.34264340000000 0.05180470000000 0.31799220000000 0.53462190000000 0.40441980000000 0.39598560000000 0.27464350000000 0.21106950000000 0.37112030000000 0.27128340000000 0.21741010000000 0.37409430000000 0.26115970000000 0.20970660000000 0.55159260000000 0.73910690000000 0.14925250000000 0.38731180000000 0.43742610000000 0.05505790000000 0.37356880000000 0.29780170000000 0.21029890000000 0.54904160000000 0.31944750000000 0.04260840000000 0.39366830000000 0.29318060000000 0.21791270000000 0.37083740000000 0.29893900000000 eigenvalues of H -0.00314075212 0.000648809376 0.0144935717 0.0254903653 0.0292756323 0.057006079 0.0726995234 0.0765253848 0.0830594311 0.126907085 0.141785466 0.147251402 0.148586732 0.181839814 0.18998879 0.206506912 0.213234811 0.221298428 0.240324394 0.261482942 0.26535927 0.271297087 0.275939307 0.281939755 0.294423831 0.302753371 0.320178396 0.342568208 0.350714967 0.354964876 0.356770025 0.363412142 0.36806258 0.375562438 0.380898407 0.381801427 0.38429179 0.393359575 0.395509505 0.401887164 0.406606664 0.407542756 0.413391992 0.429619585 0.465352422 0.48877496 0.494295526 0.511594797 0.528614644 0.545176412 0.570773278 0.596589065 0.678783486 0.788991338 0.834284477 0.897472229 1.17015988 1.25865664 first 10 eigenvector componentes phi psi of H 1 0.0525639025 -0.00478288569 2 -0.615570039 0.0285868718 3 0.296064388 0.0179122244 4 0.0536112165 -0.00782679201 5 -0.0756123565 0.0109987987 6 0.0438918482 0.00555700167 7 0.241424835 0.0110830425 8 -0.00859160767 0.0110655908 9 0.0889777568 -0.0197705353 10 0.289092956 0.000637417244 det of Hessian -2.02528461E-37 grad -0.00000450000000 0.00005320000000 0.00001940000000 -0.00010960000000 0.00045050000000 0.00005720000000 0.00013710000000 -0.00018060000000 0.00019330000000 -0.00027250000000 0.00062920000000 -0.00008660000000 -0.00004350000000 -0.00122460000000 -0.00043300000000 0.00077060000000 0.00122120000000 0.00004580000000 -0.00291410000000 -0.00109190000000 0.00015170000000 -0.00034040000000 0.00186550000000 0.00002070000000 -0.00057320000000 0.00015300000000 0.00009040000000 0.00033700000000 0.00009960000000 -0.00028750000000 0.00059800000000 -0.00289110000000 0.00027670000000 -0.00023740000000 -0.00017370000000 0.00002640000000 -0.00004950000000 0.00064840000000 -0.00031340000000 0.00020500000000 -0.00013250000000 0.00071930000000 -0.00268910000000 0.00488650000000 0.00010970000000 0.00173680000000 -0.00130830000000 -0.00006960000000 -0.00008240000000 0.00063860000000 0.00001110000000 0.00001280000000 0.00076640000000 0.00012890000000 -0.00017250000000 0.00047460000000 0.00075750000000 -0.00006670000000 gradcont 0.00003266917222 -0.00001222453149 -0.00009627334960 -0.00037981825936 0.00035648734512 0.00029826583514 -0.00021862215729 -0.00027871315242 -0.00009188615635 0.00006775430741 0.00000092134616 -0.00037661628183 0.00023772284684 0.00029258827919 -0.00005184223509 0.00074055476859 0.00076982792954 -0.00071847165933 0.00045914152599 -0.00079599029671 -0.00056259821139 0.00052998413962 -0.00015033472220 0.00062063106209 -0.00106432677752 -0.00092247297756 0.00065036305867 -0.00006467121766 -0.00163238238808 -0.00035027164644 -0.00008867469219 -0.00202715607988 0.00036940551865 0.00036367853506 0.00094280945648 0.00011380558714 -0.00003913099043 0.00107363992989 -0.00024511961140 -0.00001424793722 0.00105968859430 0.00081675378484 -0.00063207210027 -0.00061232783212 -0.00007435016780 -0.00018966120977 -0.00009844864662 0.00008524746802 -0.00011592720858 0.00010493789545 -0.00009827480866 0.00012357358707 0.00030358384207 0.00026009699236 -0.00004387731448 0.00035914752745 -0.00021061649618 0.00014260359449 full gradient norm 0.00255625586 projector by dyadic product print rgeq leave out rgrad 0.00000132257810 -0.00000362033111 -0.00000268564107 0.00000414105149 0.00000256304345 0.00000208628661 0.00000036980394 -0.00000260981086 -0.00000025052717 -0.00000476179670 0.00001301061423 0.00000846864587 0.00001994602343 -0.00001450764809 -0.00000604440247 -0.00004546443742 0.00002917771805 0.00000122716076 -0.00005250364268 -0.00000508568095 -0.00000470649446 -0.00000509981289 0.00002154974947 -0.00000088369468 -0.00000800836724 0.00000171335869 0.00000175626790 0.00000722122316 0.00000463174341 -0.00000610885495 0.00000008146275 -0.00004978227675 0.00000313921860 -0.00000329220469 -0.00000193394607 0.00000029878783 -0.00000291937520 0.00000902069111 -0.00000440180362 0.00000311716279 -0.00000410211398 -0.00000310124144 0.00001157234537 0.00010084274864 0.00000228347299 0.00000809664013 -0.00002452191835 -0.00000374463391 0.00000152543605 0.00000895845104 -0.00000415917019 -0.00000225839164 0.00001087029696 -0.00000040138952 -0.00000193861740 0.00000979764482 0.00001753063498 PES reduced grad norm 0.000147072572 tang from rgeq is 0.00014611354465 0.00153708220238 -0.00203620698317 -0.00007126239373 -0.00544742651031 -0.00006439453857 -0.00062812331934 0.00193396322578 -0.00028610136740 0.00272743593198 -0.00023485581479 -0.00000464269143 -0.00401626686764 0.00160883633845 0.00262369436477 0.03361153379213 0.00772398882042 0.00038915754125 -0.00387213466884 -0.26824921403112 0.00081628102121 -0.00519182505794 0.02468103583988 -0.00061690157351 -0.00914691679849 -0.28219674021965 0.00083132616264 -0.00164382944093 -0.06746545528907 -0.00072012423301 0.02133058011826 -0.27888571093440 -0.00051518291737 0.00859327005635 -0.00564062337193 -0.00006621129194 -0.01129730023531 -0.00519034067621 -0.00282173786794 0.00989540666119 -0.00518517873999 -0.00075849709575 0.00342240952222 0.02565548277986 0.00008734902851 -0.00061017052202 -0.00380212097612 0.00005277887213 0.00044270156553 -0.00174475577658 0.00044133152705 -0.00019191681213 -0.00337611713139 -0.00000639942500 -0.00090958967218 -0.00137545952021 -0.00052140126245 0.00073304159453 test: rgeq*tang gives 1.68364342E-20 -1.52859007E-18 2.72144076E-19 3.28331146E-19 -3.05969476E-18 -2.63802373E-19 3.33896417E-19 1.73467054E-18 -1.91903255E-18 -1.20424262E-18 -7.95258058E-19 1.53016502E-18 -5.5247724E-19 1.11437772E-17 3.89963381E-18 -1.82974998E-17 -1.4775431E-18 -9.30640393E-18 9.14626176E-18 4.78759962E-17 1.65721996E-17 -2.493665E-18 -1.22978596E-17 -5.90943124E-18 9.19242506E-19 -2.45964273E-17 5.87559293E-18 -2.21689698E-18 2.3607106E-18 2.37378336E-18 -7.21714423E-18 -1.11051102E-16 -5.32889603E-19 -3.34736833E-18 1.3848724E-18 -1.96564583E-18 -1.30383517E-18 -8.11182278E-18 -1.7726282E-18 -1.92609667E-18 -2.97631496E-18 -5.01019988E-18 4.16774091E-17 1.457659E-17 -3.7947076E-19 -3.88618716E-18 6.25872645E-18 5.79370536E-19 2.43945489E-19 -1.37558151E-18 -1.66706672E-18 2.13409951E-18 -5.80344624E-18 -9.21571847E-19 3.72694497E-19 -3.08319993E-18 -4.07592254E-18 tang * gmat * told 0.839000311 tcov is -0.00075286904618 -0.00334970859967 -0.00638582611576 -0.00208716778227 -0.01073958109342 -0.03270990407100 0.31979544121786 -0.04682618264645 0.19089357981631 -0.40043005850810 0.47012391990041 -0.25411660507932 -1.05969806784989 -0.59211319173306 -0.17013507087912 1.73990081115742 -0.01893776113226 -0.21576776404394 -3.37102904206156 -1.97810372478292 0.01367558290169 -0.11127205837990 0.37956678433216 0.10391405291358 0.11062252414377 -0.00013460231180 0.02057772986182 0.09239396595176 0.87329809976144 -0.02750602148057 0.85050478019000 -1.31585891099109 0.05683519432286 -0.04419744478951 -0.24845967802668 0.03869762728581 -0.08315472629108 0.11277101660094 -0.10701893628329 0.10724399386449 -0.11288514481619 0.06007365020023 -1.28120481419292 2.28800926196997 -0.01963721688669 0.60794340160403 -1.53271801010335 -0.09121746730347 0.02769574473911 0.18931474840237 -0.01107249255688 -0.09995491944630 0.19484404498892 0.02450705112407 -0.11134003432872 0.02983269430325 0.50986516319320 -0.20991521251602 detK is 2.09813762E-35 dstep by linsolve dstep norm Chartesian whould be 0.0176588559 dstep norm by gmat whould be 0.0387024753 dstep is -0.00000056126256 0.00005907586022 -0.00002045959808 0.00005596557327 -0.00014124678730 -0.00000108343474 -0.00001439049686 0.00001796749422 -0.00000113146461 0.00002473177527 -0.00001579425533 -0.00014783803843 -0.00019993307270 0.00000696873370 -0.00010296868707 0.00115747154738 0.00100758296821 0.00009793861677 -0.00017005590277 -0.00677040665986 0.00010892841819 -0.00028409643271 -0.00774508879053 0.00010493848249 -0.00028180795626 -0.00705981394945 0.00004113257956 0.00021722032599 -0.00213751747716 -0.00007812306739 0.00046599614166 -0.00729917704537 -0.00001381026264 0.00008808011205 0.00249167578270 0.00002225333785 -0.00013290636319 0.00270521415060 -0.00005292937098 0.00010627318729 0.00254737388348 -0.00011894021341 0.00031095473892 -0.00855948326243 0.00002969086236 -0.00002163890332 0.00069369715595 -0.00000249777937 -0.00002555489277 0.00001508512011 -0.00000338386205 0.00006463580437 0.00120511926006 -0.00000274268797 -0.00000419542377 -0.00000886495382 -0.00001244886622 -0.00003483762559 dstep phi & psi is -0.00677040665986 -0.00855948326243 point nach dstep addition in Bohr/radian 2.04535071993177 2.84937487286466 1.90390022614902 2.32435935038024 2.10424343496806 2.04375461868482 1.89561365932905 -0.92122562493641 2.04237854198217 1.97793866342257 -3.03816153163981 2.55974115475013 2.01457576481399 -2.03153239991471 2.77341448352409 2.23113539613717 3.13337851985420 2.89363240006027 1.80726582106842 2.78756533286498 2.33217189970343 2.06624156560663 1.15008186579500 2.04920783993898 1.90140821471066 -1.54396768614691 1.87912743054222 2.05414644952932 0.18021403781230 2.88522994673807 1.99871593891091 0.58168006125358 2.03333596427075 1.92461152050443 -1.15842558581446 2.04909195920676 1.91007579893181 -3.24536022085120 2.04656220240410 1.95524450073631 0.91724638894570 2.53854871035985 2.06943427381037 -1.93349094668599 2.74958962595792 2.14881349908400 3.08765026065937 2.04530742167664 1.92945814798485 2.10477298216190 1.87085268561728 2.08016861238776 -0.01473581402861 2.03508676623192 1.89635853790901 0.01617397778634 2.04762104012767 1.92897758134618 ketten-point nach dstep addition phi & psi { 159.71573, -110.780872 }, Nr j in vri2 is = 7 hypo |dstep| 0.0387024753 rg 0.000147072572 smallest SVD of gmat(i,j) is 0.0069091055 Product of SVD of gmat(i,i) is 2.08877596E-14 vector of singular values 2.6616192085 2.1667279379 1.6557547143 0.7959219430 0.3266822952 7.4087873891 5.3242151073 4.4730580879 4.1995762789 3.8146544764 3.7254186706 3.4001985241 3.1788904156 3.0625534315 2.9211209353 2.7965184387 2.7513071278 2.6799333334 2.3611011336 2.0710611404 1.8874569611 1.7244164625 1.5476335975 1.4443086913 1.1491069669 0.9318200379 0.8801934586 0.8908831737 0.7059800622 0.6263939867 0.6571036415 0.5594432317 0.5066665712 0.4704084959 0.4480437787 0.4133948515 0.4149763000 0.3113174608 0.2982623227 0.2656496095 0.2561135275 0.2341802895 0.2495754319 0.2479379449 0.1994863996 0.1972411428 0.1726535146 0.1621440944 0.1594042043 0.1197015794 0.0995567370 0.0868741446 0.0707015569 0.0541040317 0.0342428594 0.0259881221 0.0069091055 0.0115084788 7 1.08235270040865 1.50782384559676 109.08544841735771 1.22999766988034 120.56426882571597 1.08150808022790 108.61066310824259 -52.78234069702914 1.08077989199076 113.32753842773714 -174.07383459040261 1.35455632336902 115.42668972731893 -116.39823336085976 1.46762734935498 127.83464271116313 179.52936619529478 1.53124391414871 103.54870480759237 159.71572992736060 1.23413189183779 118.38692208083177 65.89483751503009 1.08439379987141 108.94266667833507 -88.46283280606291 0.99439114721958 117.69392297151332 10.32550385564112 1.52679752852168 114.51798863222125 33.32781279491061 1.07599476721522 110.27211818136813 -66.37289746128714 1.08433247844510 109.43928267662830 -185.94544509482029 1.08299378915331 112.02725867615857 52.55434726730926 1.34334176774755 118.56985078753999 -110.78087183001047 1.45501978104295 123.11794541196832 176.90932991865495 1.08232978796488 110.54980948301944 120.59460964521112 0.99001234194798 119.18488308865319 -0.84429995806944 1.07692125146660 108.65334150745441 0.92670067227417 1.08355410179711 110.52227504263537 smallest SVD of gmat(i,j) is 0.0069091055 Product of SVD of gmat(i,i) is 2.08877596E-14 vector of singular values 2.6616192085 2.1667279379 1.6557547143 0.7959219430 0.3266822952 7.4087873891 5.3242151073 4.4730580879 4.1995762789 3.8146544764 3.7254186706 3.4001985241 3.1788904156 3.0625534315 2.9211209353 2.7965184387 2.7513071278 2.6799333334 2.3611011336 2.0710611404 1.8874569611 1.7244164625 1.5476335975 1.4443086913 1.1491069669 0.9318200379 0.8801934586 0.8908831737 0.7059800622 0.6263939867 0.6571036415 0.5594432317 0.5066665712 0.4704084959 0.4480437787 0.4133948515 0.4149763000 0.3113174608 0.2982623227 0.2656496095 0.2561135275 0.2341802895 0.2495754319 0.2479379449 0.1994863996 0.1972411428 0.1726535146 0.1621440944 0.1594042043 0.1197015794 0.0995567370 0.0868741446 0.0707015569 0.0541040317 0.0342428594 0.0259881221 0.0069091055 0.0115084788 kette( 7) angstroem,degree in Vri2 1 ch2 1.0823527 2 cc3 1.50782385 3 cch3 109.085448 4 oc4 1.22999767 5 occ4 120.564269 6 hc5 1.08150808 7 hcc5 108.610663 8 dih5 -52.7823407 9 hc6 1.08077989 10 hcc6 113.327538 11 dih6 -174.073835 12 nc7 1.35455632 13 ncc7 115.42669 14 dih7 -116.398233 15 cn8 1.46762735 16 cnc8 127.834643 17 dih8 179.529366 18 cc9 1.53124391 19 ccn9 103.548705 20 dih9 159.71573 21 oc10 1.23413189 22 occ10 118.386922 23 dih10 65.8948375 24 hc11 1.0843938 25 hcn11 108.942667 26 dih11 -88.4628328 27 hn12 0.994391147 28 hnc12 117.693923 29 dih12 10.3255039 30 cc13 1.52679753 31 ccn13 114.517989 32 dih13 33.3278128 33 hc14 1.07599477 34 hcc14 110.272118 35 dih14 -66.3728975 36 hc15 1.08433248 37 hcc15 109.439283 38 dih15 -185.945445 39 hc16 1.08299379 40 hcc16 112.027259 41 dih16 52.5543473 42 nc17 1.34334177 43 ncc17 118.569851 44 dih17 -110.780872 45 cn18 1.45501978 46 cnc18 123.117945 47 dih18 176.90933 48 hc19 1.08232979 49 hcn19 110.549809 50 dih19 120.59461 51 hn20 0.990012342 52 hnc20 119.184883 53 dih20 -0.844299958 54 hc21 1.07692125 55 hcn21 108.653342 56 dih21 0.926700672 57 hc22 1.0835541 58 hcn22 110.522275 Energy -492.626899 at iter 2kete( 7) iterNT= 4 Diag of Hessian 0.37854840000000 0.32989890000000 0.25593800000000 0.81452580000000 0.64971470000000 0.38068850000000 0.25796070000000 0.20288450000000 0.37973840000000 0.27365540000000 0.19414710000000 0.52161790000000 0.69766950000000 0.13593530000000 0.37729410000000 0.57895470000000 0.06032590000000 0.31351610000000 0.51683830000000 0.43516180000000 0.79838610000000 0.67151130000000 0.16254150000000 0.36568910000000 0.31480940000000 0.26411050000000 0.53100380000000 0.34270070000000 0.05211940000000 0.31801220000000 0.53603750000000 0.40328960000000 0.39600210000000 0.27466560000000 0.21094400000000 0.37107200000000 0.27129730000000 0.21758220000000 0.37418200000000 0.26119280000000 0.20966800000000 0.55173150000000 0.73936580000000 0.14933090000000 0.38728590000000 0.43744880000000 0.05511110000000 0.37357350000000 0.29780250000000 0.21030170000000 0.54904660000000 0.31949170000000 0.04266300000000 0.39367400000000 0.29318010000000 0.21791190000000 0.37085790000000 0.29893570000000 eigenvalues of H -0.00312206844 0.000769989199 0.0146222161 0.0255028709 0.029326473 0.0571151781 0.0731805018 0.0765903483 0.0830675915 0.126885217 0.141794599 0.14725175 0.148552714 0.18184058 0.189893852 0.206538358 0.213227586 0.221350997 0.240346807 0.261512478 0.265373738 0.271425807 0.27594758 0.281967446 0.294186157 0.303011219 0.32055999 0.342776211 0.350728018 0.354996634 0.356766644 0.363489049 0.368042464 0.375588591 0.380904404 0.381805371 0.38430041 0.393366027 0.39551141 0.40193726 0.406600914 0.40749606 0.413398583 0.429737678 0.465405133 0.488942956 0.494299318 0.511921849 0.528512041 0.545186356 0.570550791 0.596613731 0.679637108 0.789224369 0.834253794 0.897840261 1.17098185 1.26000844 first 10 eigenvector componentes phi psi of H 1 0.0531183181 -0.00466749523 2 -0.621495484 0.0283117963 3 0.29912797 0.0177404414 4 0.0542436202 -0.00769375779 5 -0.0763932585 0.0111104148 6 0.0443683161 0.00563874565 7 0.24398918 0.0108661566 8 -0.0085857257 0.011082784 9 0.0898648958 -0.0196067274 10 0.291940683 0.000412028741 det of Hessian -2.45642696E-37 grad -0.00000500000000 0.00005510000000 0.00002070000000 -0.00011220000000 0.00045460000000 0.00005680000000 0.00013800000000 -0.00018100000000 0.00019500000000 -0.00027290000000 0.00062920000000 -0.00009110000000 -0.00005060000000 -0.00122910000000 -0.00043440000000 0.00079230000000 0.00122040000000 0.00004580000000 -0.00291400000000 -0.00109840000000 0.00015460000000 -0.00034010000000 0.00187360000000 0.00002120000000 -0.00057500000000 0.00015370000000 0.00009050000000 0.00033650000000 0.00009720000000 -0.00028740000000 0.00060210000000 -0.00289510000000 0.00027790000000 -0.00023820000000 -0.00017450000000 0.00002650000000 -0.00004840000000 0.00065040000000 -0.00031430000000 0.00020540000000 -0.00013150000000 0.00072610000000 -0.00271570000000 0.00488700000000 0.00010960000000 0.00174760000000 -0.00130900000000 -0.00006880000000 -0.00008360000000 0.00064010000000 0.00001290000000 0.00001350000000 0.00076840000000 0.00013010000000 -0.00017300000000 0.00047450000000 0.00075680000000 -0.00006600000000 gradcont 0.00003121306632 -0.00000908182587 -0.00009691803179 -0.00038705307697 0.00035940665306 0.00030088224844 -0.00022045096810 -0.00028454984788 -0.00009207712974 0.00006735135400 -0.00000216334277 -0.00039899754268 0.00025035084381 0.00029963968246 -0.00004594157928 0.00076564848947 0.00078539289430 -0.00073656913721 0.00046833452178 -0.00080758412768 -0.00058339397069 0.00054707173701 -0.00014547368539 0.00063176652651 -0.00108043599719 -0.00093024837954 0.00068016344259 -0.00007272090547 -0.00165496559007 -0.00035138558197 -0.00010221554233 -0.00206320026192 0.00037356886145 0.00036965669341 0.00096639443086 0.00011033074119 -0.00004036884668 0.00109465048500 -0.00024500486970 -0.00001825166264 0.00108200618286 0.00084072546813 -0.00065148264442 -0.00062443998466 -0.00007156127508 -0.00019738495099 -0.00009756750998 0.00008575246889 -0.00011792121660 0.00011053144192 -0.00010188113182 0.00013121702955 0.00031673957200 0.00026538529088 -0.00004451892222 0.00036886261512 -0.00021736316628 0.00014475441891 full gradient norm 0.00259326549 projector by dyadic product print rgeq leave out rgrad 0.00000087361145 -0.00000221834626 -0.00000157921586 0.00000253796169 0.00000273699467 0.00000120322951 0.00000007139999 -0.00000144977399 -0.00000024694628 -0.00000281514226 0.00000760987747 0.00000480189737 0.00001340211102 -0.00000840150913 -0.00000370224974 -0.00003091702607 0.00001792995847 0.00000083649163 -0.00002732250852 -0.00000206004130 -0.00000317735596 -0.00000186099556 0.00001348801391 -0.00000057287005 -0.00000485461228 0.00000108737135 0.00000107932907 0.00000383079953 0.00000139937180 -0.00000354253609 -0.00000105913486 -0.00002887887945 0.00000194153081 -0.00000204031187 -0.00000122846210 0.00000017001762 -0.00000141110837 0.00000541670082 -0.00000259351627 0.00000174771320 -0.00000197674052 -0.00000263289699 0.00000864302318 0.00005939773035 0.00000124199558 0.00000374501304 -0.00001396994348 -0.00000236742907 0.00000106102027 0.00000493980963 -0.00000249291278 -0.00000169037445 0.00000624827922 -0.00000033468195 -0.00000094369205 0.00000562377528 0.00001034499948 PES reduced grad norm 8.71045077E-05 tang from rgeq is 0.00014865123388 0.00153612961684 -0.00208390997010 -0.00003063047012 -0.00549353732977 -0.00006686339267 -0.00062198331165 0.00194629339044 -0.00029244912923 0.00275748047256 -0.00028813422422 -0.00008215451123 -0.00400366712142 0.00172058805958 0.00257238096856 0.03383853860744 0.00831337340343 0.00041889770311 -0.00359646215580 -0.27269942538290 0.00085122716500 -0.00540237209836 0.02072014084542 -0.00059281844012 -0.00960690643243 -0.28688403257218 0.00081849495293 -0.00141716069696 -0.07015250489012 -0.00076148340521 0.02153650786571 -0.28408036543783 -0.00048414911975 0.00857494334321 -0.00375534205252 -0.00004704480318 -0.01137897471647 -0.00304701753462 -0.00288893150177 0.01004281556822 -0.00323442870605 -0.00080650230444 0.00369114829573 0.02111218075160 0.00010344348020 -0.00068074000422 -0.00318704410839 0.00004908427441 0.00044617264920 -0.00179489501048 0.00044026578928 -0.00013131799626 -0.00290112080726 -0.00001436940654 -0.00092974289293 -0.00142776272272 -0.00053741599031 0.00072292629971 test: rgeq*tang gives 4.79253558E-19 -1.13356831E-19 5.57346025E-19 -8.64503002E-20 8.77632012E-19 -2.36085619E-20 -6.14886363E-19 -6.40436317E-19 3.74190039E-19 1.14979429E-18 3.04402465E-19 -9.09554567E-19 2.28540077E-18 -1.09063962E-17 4.56444879E-18 -2.47686198E-17 1.00913388E-18 -1.05227962E-17 2.01390554E-17 -6.13911481E-17 -2.34492601E-17 -1.26792362E-17 -4.18540155E-19 1.29900443E-19 3.47793846E-17 1.76645942E-17 -9.76414418E-18 -3.47865844E-18 -3.24550062E-18 -2.80712013E-19 -2.8584715E-18 -6.11005099E-17 -1.94795079E-18 -2.26025448E-19 -8.16965925E-18 -4.65868121E-21 2.70863799E-17 6.94048209E-18 -5.39665867E-19 -1.10240809E-17 4.58415555E-18 5.54128954E-18 3.97055164E-17 1.26063914E-17 4.06575815E-20 -1.16517852E-17 -7.63176685E-19 -4.48927462E-20 6.70850094E-19 5.21772296E-19 -3.82541255E-18 -1.93250567E-18 1.45806134E-18 -5.07372735E-19 2.98155597E-19 -1.63307952E-18 2.29715335E-18 tang * gmat * told 0.827934803 tcov is -0.00077040128724 -0.00339848048212 -0.00649751361728 -0.00208764225550 -0.01084492220831 -0.03526844901586 0.32609065619014 -0.03679441821793 0.19008891558108 -0.40167329524134 0.46602193492980 -0.24760073283635 -1.04031411187712 -0.60126433987358 -0.16728983209685 1.71008372904525 -0.06464211896223 -0.20783008467827 -3.32887553173839 -2.00103863439828 0.01284407789929 -0.10998337385743 0.35857589546529 0.10251295081412 0.11385132168892 -0.00255121449229 0.02093561528124 0.09180557376897 0.88290026247295 -0.02749475347533 0.82965138445666 -1.31018932799799 0.05662219751240 -0.04493498562068 -0.24499382849700 0.03762912049006 -0.08207233196460 0.11257334229503 -0.10576597777382 0.10689065857874 -0.11336737249299 0.06384065340014 -1.24916532560385 2.21573718465670 -0.01517388440381 0.59757180931067 -1.52661613536527 -0.08799852743824 0.02732129014175 0.17625627968097 -0.01041393956742 -0.09694015226699 0.18070530497155 0.02383871725725 -0.10962872451579 0.02383280041510 0.51099134425806 -0.20608563630749 detK is 2.41801099E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 7 |rgnorm| 8.71045077E-05 pred-step length 0.351111 pred-step by tangent would be 0.00005219308338 0.00053935200590 -0.00073168371351 -0.00001075469499 -0.00192884138539 -0.00002347647266 -0.00021838518254 0.00068336501861 -0.00010268210621 0.00096818172620 -0.00010116709560 -0.00002884535259 -0.00140573156667 0.00060411739419 0.00090319125425 0.01188108312900 0.00291891684905 0.00014707959144 -0.00126275742398 -0.09574776794562 0.00029887522113 -0.00189683226983 0.00727506937238 -0.00020814507533 -0.00337309052440 -0.10072813956045 0.00028738258142 -0.00049758070947 -0.02463131614448 -0.00026736519989 0.00756170481324 -0.09974374118924 -0.00016999008159 0.00301075693218 -0.00131854190340 -0.00001651794789 -0.00399528319167 -0.00106984137360 -0.00101433562852 0.00352614301697 -0.00113564349741 -0.00028317183061 0.00129600276926 0.00741271889588 0.00003632014378 -0.00023901530362 -0.00111900624394 0.00001723402867 0.00015665612503 -0.00063020738202 0.00015458216154 -0.00004610719299 -0.00101861542776 -0.00000504525670 -0.00032644295688 -0.00050130319734 -0.00018869266577 0.00025382737602 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0204071968 Ag is ... 0.00000342256009 0.00003557331205 -0.00004808026531 -0.00000053743729 -0.00012700197944 -0.00000154411758 -0.00001437065022 0.00004489644565 -0.00000674117061 0.00006361215526 -0.00000669361656 -0.00000233850079 -0.00009285124801 0.00003966767826 0.00005895688074 0.00078317472151 0.00019459356724 0.00000995224440 -0.00008335101184 -0.00630379734272 0.00001993532317 -0.00012530413208 0.00045417859223 -0.00001334278455 -0.00022221514297 -0.00663150159050 0.00001898146663 -0.00003200993463 -0.00162295420395 -0.00001777640280 0.00049763367791 -0.00656763758193 -0.00001119397612 0.00019783668281 -0.00007896933133 -0.00000101860124 -0.00026258213961 -0.00006200276471 -0.00006672645065 0.00023172378811 -0.00006680055967 -0.00001892897934 0.00008595127053 0.00046069452219 0.00000247316530 -0.00001574357993 -0.00007128757604 0.00000112628692 0.00001020048971 -0.00004130976684 0.00001013513561 -0.00000283324867 -0.00006314443068 -0.00000033807187 -0.00002143666227 -0.00003292028417 -0.00001242379179 0.00001655889812 tang*gmat*Ag 0.023043738 pred-step length set to 0.351111 pred-step by Branin used 0.00005214792788 0.00054201371522 -0.00073257624113 -0.00000818867755 -0.00193506903770 -0.00002352698862 -0.00021895879435 0.00068406588819 -0.00010271202535 0.00096922829545 -0.00010198746681 -0.00003563062952 -0.00141473050990 0.00060439763483 0.00089829808151 0.01193286247440 0.00296493006281 0.00015163763648 -0.00126997990881 -0.09604797587496 0.00030374508168 -0.00190919974120 0.00692010420038 -0.00020329769173 -0.00338578693614 -0.10104105036232 0.00028921162111 -0.00048772022035 -0.02472818489439 -0.00027085063403 0.00758220876902 -0.10006798469713 -0.00017055731492 0.00301434387953 -0.00120321831718 -0.00001551994495 -0.00400083975414 -0.00094470677363 -0.00101667934012 0.00353066566069 -0.00101780850405 -0.00028841189713 0.00130959881941 0.00701938434055 0.00003768244883 -0.00023987747427 -0.00108617504840 0.00001716070068 0.00015542003275 -0.00062941736119 0.00015442426325 -0.00004316886873 -0.00096210179746 -0.00000515104097 -0.00032662027490 -0.00050159078538 -0.00018929543410 0.00025230009169 along NT |Ag| = 0.0230440316 at node 7 ketten-point nach predictor phi & psi is { 154.212586, -110.378691 }, smallest SVD of gmat(i,j) is 0.00704912132 Product of SVD of gmat(i,i) is 2.14956324E-14 vector of singular values 2.6599535124 2.1667712083 1.6573420311 0.7951668399 0.3264694281 7.5456956665 5.3222991433 4.4377656197 4.2081145024 3.8168450137 3.7275474877 3.4020211859 3.1789258119 3.0608464746 2.9130250854 2.7967857278 2.7551352263 2.6845690082 2.3577635347 2.0738630520 1.8930689891 1.7300273746 1.5334719557 1.4517598779 1.1475943014 0.9309216093 0.8800591860 0.8897333133 0.7047604932 0.6568577389 0.6293934021 0.5607573704 0.5056406388 0.4713739012 0.4449710235 0.4160181792 0.4131288696 0.3116974432 0.2981072949 0.2664140234 0.2564930831 0.2346598183 0.2495463562 0.2479591979 0.2001357796 0.1987738042 0.1719103390 0.1609611889 0.1572453540 0.1230637140 0.0996603919 0.0872801852 0.0714426217 0.0534639746 0.0339758258 0.0252692163 0.0070491213 0.0116124566 8 1.08238029589631 1.50811066682630 109.04347489024450 1.22999333661995 120.45339753593068 1.08149563028501 108.59811769334188 -52.74314660842349 1.08072553914216 113.38307111888106 -174.07967804185924 1.35453746845690 115.34563163932530 -116.36360392696810 1.46810270810144 128.51834537375274 179.69924417576124 1.53132415730883 103.47594031818754 154.21258623632175 1.23429262677004 118.27753299256592 66.29133028257385 1.08428621939463 108.74867537506114 -94.25205859423839 0.99454419137775 117.66597866108734 8.90868321519831 1.52665420057685 114.95241719743869 27.59433956297187 1.07590451219510 110.44482736500397 -66.44183679322829 1.08432426564611 109.21005144243217 -185.99957280624571 1.08245578575932 112.22955091895487 52.49603113522305 1.34318914678497 118.64488527332870 -110.37869072940117 1.45503972173080 123.10420144498578 176.84709667208733 1.08233886901418 110.55871439501659 120.55854668658344 0.99009405972709 119.18240969464938 -0.89942433095290 1.07691852565383 108.63462754405445 0.89796163700676 1.08345393099399 110.53673077317171 smallest SVD of gmat(i,j) is 0.00704912132 Product of SVD of gmat(i,i) is 2.14956324E-14 vector of singular values 2.6599535124 2.1667712083 1.6573420311 0.7951668399 0.3264694281 7.5456956665 5.3222991433 4.4377656197 4.2081145024 3.8168450137 3.7275474877 3.4020211859 3.1789258119 3.0608464746 2.9130250854 2.7967857278 2.7551352263 2.6845690082 2.3577635347 2.0738630520 1.8930689891 1.7300273746 1.5334719557 1.4517598779 1.1475943014 0.9309216093 0.8800591860 0.8897333133 0.7047604932 0.6568577389 0.6293934021 0.5607573704 0.5056406388 0.4713739012 0.4449710235 0.4160181792 0.4131288696 0.3116974432 0.2981072949 0.2664140234 0.2564930831 0.2346598183 0.2495463562 0.2479591979 0.2001357796 0.1987738042 0.1719103390 0.1609611889 0.1572453540 0.1230637140 0.0996603919 0.0872801852 0.0714426217 0.0534639746 0.0339758258 0.0252692163 0.0070491213 0.0116124566 kette( 8) angstroem,degree in Vri2 1 ch2 1.0823803 2 cc3 1.50811067 3 cch3 109.043475 4 oc4 1.22999334 5 occ4 120.453398 6 hc5 1.08149563 7 hcc5 108.598118 8 dih5 -52.7431466 9 hc6 1.08072554 10 hcc6 113.383071 11 dih6 -174.079678 12 nc7 1.35453747 13 ncc7 115.345632 14 dih7 -116.363604 15 cn8 1.46810271 16 cnc8 128.518345 17 dih8 179.699244 18 cc9 1.53132416 19 ccn9 103.47594 20 dih9 154.212586 21 oc10 1.23429263 22 occ10 118.277533 23 dih10 66.2913303 24 hc11 1.08428622 25 hcn11 108.748675 26 dih11 -94.2520586 27 hn12 0.994544191 28 hnc12 117.665979 29 dih12 8.90868322 30 cc13 1.5266542 31 ccn13 114.952417 32 dih13 27.5943396 33 hc14 1.07590451 34 hcc14 110.444827 35 dih14 -66.4418368 36 hc15 1.08432427 37 hcc15 109.210051 38 dih15 -185.999573 39 hc16 1.08245579 40 hcc16 112.229551 41 dih16 52.4960311 42 nc17 1.34318915 43 ncc17 118.644885 44 dih17 -110.378691 45 cn18 1.45503972 46 cnc18 123.104201 47 dih18 176.847097 48 hc19 1.08233887 49 hcn19 110.558714 50 dih19 120.558547 51 hn20 0.99009406 52 hnc20 119.18241 53 dih20 -0.899424331 54 hc21 1.07691853 55 hcn21 108.634628 56 dih21 0.897961637 57 hc22 1.08345393 58 hcn22 110.536731 Energy -492.626483 at iter 2kete( 8) iterNT= 1 Diag of Hessian 0.37848540000000 0.32960730000000 0.25594690000000 0.81389650000000 0.65079570000000 0.38071370000000 0.25806810000000 0.20297760000000 0.37984740000000 0.27370650000000 0.19387860000000 0.52147580000000 0.70008370000000 0.13429260000000 0.37646780000000 0.58560610000000 0.05887130000000 0.31274760000000 0.51184240000000 0.43504860000000 0.79759710000000 0.67122850000000 0.16386690000000 0.36569670000000 0.31611380000000 0.26609520000000 0.53039250000000 0.34242450000000 0.05418170000000 0.31804080000000 0.54236740000000 0.39262640000000 0.39591210000000 0.27405970000000 0.20810670000000 0.37100550000000 0.27270400000000 0.21857320000000 0.37564410000000 0.26208670000000 0.20877860000000 0.55202880000000 0.73433010000000 0.14928620000000 0.38725890000000 0.43737130000000 0.05505850000000 0.37354760000000 0.29780100000000 0.21026130000000 0.54870580000000 0.31938740000000 0.04257250000000 0.39367070000000 0.29323500000000 0.21798960000000 0.37108830000000 0.29875070000000 eigenvalues of H -0.00337997002 0.000887372434 0.0150476493 0.0253436225 0.0292696182 0.0571972135 0.0752360984 0.0775711167 0.0830865483 0.126599203 0.141758707 0.146949229 0.148357995 0.181780981 0.18876794 0.206447543 0.212966227 0.221713765 0.240695081 0.261188008 0.265143549 0.271299735 0.276007005 0.282159112 0.294119667 0.303258536 0.320176605 0.341879989 0.351270029 0.355120931 0.356698598 0.362932069 0.36775817 0.375855074 0.380913074 0.381859351 0.384033586 0.393409305 0.395439665 0.403006286 0.406162322 0.406858687 0.413410287 0.429904954 0.465332884 0.488801032 0.494233858 0.513485356 0.527319889 0.545016347 0.570534172 0.596316313 0.683116038 0.787698913 0.834965479 0.890950111 1.17312959 1.25714489 first 10 eigenvector componentes phi psi of H 1 -0.0513495916 -0.00397605576 2 0.605402385 0.0266813277 3 -0.289676289 0.016012755 4 -0.0523682279 -0.00532529524 5 0.0709184689 0.0138644464 6 -0.0428051262 0.00518647418 7 -0.229532667 0.00939390704 8 0.0107173719 0.0102101444 9 -0.0870990352 -0.0177956247 10 -0.289672993 0.000495574558 det of Hessian -3.19657365E-37 grad 0.00000890000000 0.00002900000000 -0.00000370000000 -0.00006460000000 -0.00002390000000 0.00006080000000 0.00011940000000 -0.00015990000000 0.00015650000000 -0.00024430000000 0.00060780000000 0.00009150000000 -0.00029040000000 -0.00100920000000 -0.00026080000000 0.00111460000000 0.00121450000000 0.00001550000000 -0.00292500000000 -0.00094320000000 0.00015910000000 -0.00037720000000 0.00168420000000 0.00004460000000 -0.00040130000000 0.00011900000000 0.00010000000000 0.00043070000000 0.00014340000000 -0.00022340000000 0.00095510000000 -0.00242710000000 0.00014120000000 -0.00011920000000 -0.00011780000000 0.00002930000000 -0.00010130000000 0.00044650000000 -0.00023860000000 0.00021570000000 -0.00018110000000 0.00068480000000 -0.00239760000000 0.00446120000000 0.00011940000000 0.00159220000000 -0.00118700000000 -0.00005940000000 -0.00006440000000 0.00059400000000 0.00000980000000 0.00002230000000 0.00070370000000 0.00011910000000 -0.00017040000000 0.00043340000000 0.00069390000000 -0.00002000000000 gradcont 0.00000608987226 0.00009841158571 -0.00002404613386 -0.00013715962342 -0.00000769694683 0.00027410450072 -0.00021527989529 -0.00007151958898 -0.00016322487009 0.00017679040969 0.00006993140235 -0.00012418353158 0.00008908085652 0.00011857998995 0.00005487184020 0.00060865047101 0.00064403143012 -0.00063535737898 0.00035316081266 -0.00063408033451 -0.00047426146569 0.00045350447683 0.00006031998167 0.00044279117711 -0.00080193232301 -0.00067208550901 0.00061338298708 -0.00001556304112 -0.00120085913563 -0.00024821735073 -0.00013894174814 -0.00163771907195 0.00014240208207 0.00034839713708 0.00087465251215 -0.00001035924128 -0.00001459318627 0.00075711720780 -0.00000484275994 -0.00007402632545 0.00083290140395 0.00076452370005 -0.00051990980867 -0.00048097305768 -0.00007768691862 -0.00014804544933 -0.00004563344797 0.00008461630064 -0.00010767887984 0.00012956703745 -0.00008076564725 0.00009390710679 0.00038179597395 0.00025327608064 -0.00005233130289 0.00038132625627 -0.00020828747931 0.00014676865162 full gradient norm 0.00214893655 projector by dyadic product print rgeq leave out rgrad 0.00001336220881 -0.00001454500321 -0.00002062561962 0.00002256694106 -0.00036718233982 0.00001856288558 0.00001461502760 -0.00002349489276 0.00000817002439 -0.00003911532938 0.00013557521251 0.00016435709902 -0.00024177731090 -0.00008182991391 0.00006640300117 0.00048919835492 0.00030097814814 -0.00001865897779 -0.00073197823925 -0.00011030564526 0.00003923583921 -0.00012023832026 0.00027106463072 0.00002805905355 0.00003184199309 0.00000305950558 0.00003206671760 0.00017796972517 0.00007061983562 -0.00000775221907 0.00049687731601 -0.00024961903545 -0.00006844687943 0.00006021156801 0.00001383515989 0.00000929699499 -0.00006560232952 -0.00004349668810 -0.00000179519454 0.00006098444972 -0.00008270060228 0.00013117836905 -0.00032790445860 0.00079364903151 0.00003707994092 0.00026738559130 -0.00020315989207 -0.00000893087967 -0.00000008264543 0.00011146597146 -0.00000189406447 0.00001075980480 0.00012468993961 0.00002000819057 -0.00003968805573 0.00007719264156 0.00012681480798 PES reduced grad norm 0.00158635889 tang from rgeq is 0.00019333792348 0.00141993818767 -0.00247035315105 0.00120630624660 -0.00623083586470 -0.00008010861004 -0.00056116061808 0.00181753461492 -0.00038478031701 0.00261558750607 -0.00104820379738 -0.00239368037813 -0.00396897164506 0.00321610283328 -0.00004957057279 0.03699706126008 0.02354938940278 0.00141463307268 0.00077339399146 -0.33058029997998 0.00215684475484 -0.00940326987675 -0.11186287993112 0.00083456320634 -0.01674408849854 -0.34658768658463 0.00078316210629 0.00462068536654 -0.10644725489924 -0.00175173155338 0.02291819730823 -0.35459329920038 0.00029827433902 0.00587818407303 0.05521966146970 0.00046189279080 -0.01090699907585 0.06283048253291 -0.00390098672803 0.01094177994597 0.05804292807983 -0.00256806964826 0.00950005482171 -0.12631794947757 0.00055066643907 -0.00198943346982 0.01163940876952 -0.00008872818931 0.00023999968421 -0.00175837014808 0.00022985146172 0.00133254376797 0.01532335848025 -0.00022555427197 -0.00097643105749 -0.00173990765250 -0.00056583588885 -0.00003549081806 test: rgeq*tang gives 4.08727001E-20 7.87449473E-19 -2.78069274E-19 1.18994563E-18 -6.91730118E-18 -5.51599394E-19 2.57644096E-18 -1.59480422E-19 -7.53160149E-19 -9.93115318E-19 -7.87661232E-19 3.05472506E-18 -1.86373222E-18 -2.55900234E-18 4.96968789E-18 -2.9416991E-18 1.36462633E-18 -4.73333591E-18 2.04641969E-17 1.03630643E-17 -2.39902759E-17 -1.64542503E-17 -1.97218255E-17 -5.66847104E-18 2.01835163E-17 3.13595109E-17 -9.10665987E-19 -1.0110713E-17 -4.831338E-18 3.82212037E-19 -1.25666519E-17 -7.0653814E-17 -1.53130834E-18 3.2926586E-19 -5.24254334E-18 -6.8440593E-19 -1.01771091E-18 8.22098415E-19 2.11612157E-18 1.20155164E-17 -1.60084967E-18 3.07054737E-18 -9.10899231E-18 3.41404835E-17 -1.27351404E-18 -5.42577542E-19 2.52463464E-18 -7.77735064E-19 -6.49886029E-19 -3.01840191E-18 -3.79934643E-18 7.00813885E-19 9.77231176E-20 -8.2871586E-19 2.43860786E-18 1.8380615E-18 -4.62019415E-18 tang * gmat * told 0.758046225 tcov is -0.00091230334278 -0.00386526248707 -0.00758316885642 -0.00170268649205 -0.01209382202938 -0.11392934498883 0.44233890275211 0.22162698282650 0.14229091904982 -0.37305992545029 0.23239825353078 -0.10300760678454 -0.61451847561233 -0.64358397618863 -0.06843042238660 1.08410804866769 -1.41243882065229 -0.02460674656355 -1.51103045404513 -2.22418969227227 -0.01811970207466 0.03526588639060 -0.44607076255412 0.02811977285654 0.22831128239530 -0.10278855439124 0.03037380068013 0.05027568466314 0.97949456883621 -0.00834537425583 -0.02050474395340 -0.64493792976039 0.03260501595277 -0.05184823923975 -0.05209287626566 -0.00791788550380 -0.00675323355975 0.07026967047922 -0.03153717250583 0.05799500977431 -0.09260110158858 0.14375903997448 -0.62857610064141 -0.62337008168181 0.01579718709495 0.34413315375419 -0.93136123190573 0.02286819401349 0.01255941277438 -0.16838596571177 0.03085945222104 0.00081695935407 -0.28130324119244 -0.04423124112342 0.02435041916218 -0.25850977592681 0.19327822996336 -0.11636240254187 detK is 2.38184586E-35 dstep by linsolve dstep norm Chartesian whould be 0.074613647 dstep norm by gmat whould be 0.272163036 dstep is -0.00004068778062 0.00000153799907 0.00019453625211 0.00028484118472 0.00044797182176 -0.00001419178355 0.00015426556162 -0.00035916546560 0.00005524579686 -0.00039052162024 -0.00033048128566 -0.00081457757425 -0.00031144659642 0.00007518513669 -0.00110501359991 -0.00046794485590 0.00331576738616 0.00035120133670 0.00075611653531 0.01201127844426 0.00038919762022 -0.00071248444598 -0.04430770972076 0.00060421673760 -0.00025085407537 0.01302673008917 0.00000834511624 0.00135781668388 -0.00148929275021 -0.00027300481649 -0.00172386338434 0.01053341013078 0.00007340061884 -0.00115737938725 0.01497850590915 0.00014897056700 0.00132689707589 0.01618224263686 0.00017330658825 -0.00121951105609 0.01530458572884 -0.00061722579849 0.00139230746366 -0.04870748160518 0.00012603281302 -0.00026449394167 0.00433360776175 -0.00006406556792 -0.00014126366712 0.00025284507739 -0.00012179854138 0.00044274246446 0.00608235276398 -0.00006394203652 0.00017026293267 0.00005292399922 0.00004279567024 -0.00049234717642 dstep phi & psi is 0.01201127844426 -0.04870748160518 point nach dstep addition in Bohr/radian 2.04536218007902 2.84991842457896 1.90336218616000 2.32463600288742 2.10275633775212 2.04371689991266 1.89554896609632 -0.92090072451382 2.04233107575366 1.97851737009778 -3.03859400039228 2.55889094654636 2.01284958770766 -2.03085281714319 2.77320776800569 2.24260031375568 3.13965921730317 2.89413523903346 1.80675195769493 2.70352863543429 2.33286484240533 2.06361988141944 1.11269426027461 2.04960875898485 1.89777157369915 -1.63198200642007 1.87942498727958 2.05501654599284 0.15399656016770 2.88468609128757 2.00457428429559 0.49214548668723 2.03323880757467 1.92646848499670 -1.14465029822249 2.04922540982881 1.90740185625356 -3.23012268498797 2.04571882965224 1.95755565534091 0.93153316617050 2.53764307266422 2.07213618009344 -1.97517904395061 2.74975334121977 2.14830912766806 3.09089769337272 2.04526051680940 1.92947230435048 2.10439640987810 1.87088531133915 2.08056818598349 -0.00961556306210 2.03501767315443 1.89620218056679 0.01572531100019 2.04747454036380 1.92873753426144 ketten-point nach dstep addition phi & psi { 154.900782, -113.169424 }, Nr j in vri2 is = 8 hypo |dstep| 0.272163036 rg 0.00158635889 smallest SVD of gmat(i,j) is 0.00699170772 Product of SVD of gmat(i,i) is 1.97352111E-14 vector of singular values 2.6603470165 2.1667387032 1.6569331798 0.7952807885 0.3264942951 7.5419016337 5.3213908451 4.4442857907 4.2045875644 3.8143155253 3.7281046157 3.4008672833 3.1784988260 3.0640825124 2.9154224157 2.7955214508 2.7506986463 2.6850140960 2.3574733972 2.0731375876 1.8930141144 1.7291434267 1.5370029300 1.4483639142 1.1476633715 0.9325099957 0.8813389684 0.8880219005 0.7060184385 0.6568628223 0.6275458716 0.5601933473 0.5056740466 0.4710213802 0.4448733815 0.4157578666 0.4133995479 0.3118561377 0.2982396494 0.2662260630 0.2562893026 0.2343384475 0.2495807676 0.2479170324 0.1996910916 0.1978653479 0.1701872807 0.1580689409 0.1541148391 0.1221893263 0.0998792430 0.0866018604 0.0707065516 0.0532190545 0.0339153845 0.0253250749 0.0069917077 0.0117385078 8 1.08235876485579 1.50811148070014 109.05462099653892 1.23014406804340 120.47906443085712 1.08148812031858 108.60695645901511 -52.76372527390890 1.08075477395105 113.36069587805964 -174.09861322488229 1.35410641268314 115.32778706366831 -116.35929613592036 1.46751796024270 128.49153410825707 179.88922365430702 1.53151000500305 103.51926260481653 154.90078180306557 1.23449858122623 118.23671064052625 63.75268549601825 1.08460595703727 108.73430249515734 -93.50568193349118 0.99454860742191 117.74377582702849 8.82335302549065 1.52650973268806 114.85364710029356 28.19785951202112 1.07594335411949 110.37851441030523 -65.58363161457450 1.08440309745422 109.28607704531807 -185.07239859291502 1.08254749563184 112.15967808183029 53.37291931147452 1.34286252504560 118.72465861539908 -113.16942387770688 1.45510641540547 123.08904705830406 177.09539410882400 1.08230496698468 110.55062058302946 120.57303364250073 0.99002960673187 119.20777696947090 -0.55093118536775 1.07688468899432 108.64438289157971 0.90099395882076 1.08347657748136 110.50852135768929 smallest SVD of gmat(i,j) is 0.00699170772 Product of SVD of gmat(i,i) is 1.97352111E-14 vector of singular values 2.6603470165 2.1667387032 1.6569331798 0.7952807885 0.3264942951 7.5419016337 5.3213908451 4.4442857907 4.2045875644 3.8143155253 3.7281046157 3.4008672833 3.1784988260 3.0640825124 2.9154224157 2.7955214508 2.7506986463 2.6850140960 2.3574733972 2.0731375876 1.8930141144 1.7291434267 1.5370029300 1.4483639142 1.1476633715 0.9325099957 0.8813389684 0.8880219005 0.7060184385 0.6568628223 0.6275458716 0.5601933473 0.5056740466 0.4710213802 0.4448733815 0.4157578666 0.4133995479 0.3118561377 0.2982396494 0.2662260630 0.2562893026 0.2343384475 0.2495807676 0.2479170324 0.1996910916 0.1978653479 0.1701872807 0.1580689409 0.1541148391 0.1221893263 0.0998792430 0.0866018604 0.0707065516 0.0532190545 0.0339153845 0.0253250749 0.0069917077 0.0117385078 kette( 8) angstroem,degree in Vri2 1 ch2 1.08235876 2 cc3 1.50811148 3 cch3 109.054621 4 oc4 1.23014407 5 occ4 120.479064 6 hc5 1.08148812 7 hcc5 108.606956 8 dih5 -52.7637253 9 hc6 1.08075477 10 hcc6 113.360696 11 dih6 -174.098613 12 nc7 1.35410641 13 ncc7 115.327787 14 dih7 -116.359296 15 cn8 1.46751796 16 cnc8 128.491534 17 dih8 179.889224 18 cc9 1.53151001 19 ccn9 103.519263 20 dih9 154.900782 21 oc10 1.23449858 22 occ10 118.236711 23 dih10 63.7526855 24 hc11 1.08460596 25 hcn11 108.734302 26 dih11 -93.5056819 27 hn12 0.994548607 28 hnc12 117.743776 29 dih12 8.82335303 30 cc13 1.52650973 31 ccn13 114.853647 32 dih13 28.1978595 33 hc14 1.07594335 34 hcc14 110.378514 35 dih14 -65.5836316 36 hc15 1.0844031 37 hcc15 109.286077 38 dih15 -185.072399 39 hc16 1.0825475 40 hcc16 112.159678 41 dih16 53.3729193 42 nc17 1.34286253 43 ncc17 118.724659 44 dih17 -113.169424 45 cn18 1.45510642 46 cnc18 123.089047 47 dih18 177.095394 48 hc19 1.08230497 49 hcn19 110.550621 50 dih19 120.573034 51 hn20 0.990029607 52 hnc20 119.207777 53 dih20 -0.550931185 54 hc21 1.07688469 55 hcn21 108.644383 56 dih21 0.900993959 57 hc22 1.08347658 58 hcn22 110.508521 Energy -492.626819 at iter 2kete( 8) iterNT= 2 Diag of Hessian 0.37852470000000 0.32962530000000 0.25587870000000 0.81322910000000 0.65189590000000 0.38072450000000 0.25799200000000 0.20292990000000 0.37979390000000 0.27385120000000 0.19403580000000 0.52281410000000 0.70180030000000 0.13445870000000 0.37788510000000 0.58987600000000 0.05969200000000 0.31303800000000 0.52483630000000 0.43257490000000 0.79613830000000 0.67466030000000 0.16579430000000 0.36489100000000 0.31566030000000 0.26552810000000 0.53044990000000 0.34268800000000 0.05467460000000 0.31815370000000 0.54766380000000 0.39118450000000 0.39597530000000 0.27454710000000 0.20894490000000 0.37074670000000 0.27208030000000 0.21896860000000 0.37544820000000 0.26181970000000 0.20891640000000 0.55292200000000 0.73740450000000 0.14941400000000 0.38716590000000 0.43783460000000 0.05537430000000 0.37363730000000 0.29775990000000 0.21024070000000 0.54894670000000 0.31954800000000 0.04284450000000 0.39376800000000 0.29318290000000 0.21794070000000 0.37106370000000 0.29887060000000 eigenvalues of H -0.00344502769 0.00141602256 0.0154565181 0.0254468733 0.029572429 0.0576327883 0.0755846808 0.0782979293 0.0831010023 0.126612626 0.141854091 0.147001954 0.148350896 0.181818749 0.188852458 0.206683894 0.213084943 0.221795576 0.240693262 0.261515085 0.265308232 0.272169205 0.275990753 0.282185083 0.292874152 0.30432355 0.322258778 0.343405909 0.351062615 0.355255096 0.35671598 0.363604839 0.367796714 0.375892953 0.380979303 0.381872288 0.384207133 0.393461065 0.395485607 0.402739764 0.406306057 0.406930834 0.413435612 0.430468563 0.465736548 0.489718051 0.494307605 0.514375723 0.527542556 0.545216547 0.569314424 0.596639957 0.685872534 0.789715047 0.834446181 0.895782735 1.17699324 1.26659072 first 10 eigenvector componentes phi psi of H 1 0.0550527343 -0.00375992812 2 -0.643441644 0.0260310858 3 0.309873321 0.0159459238 4 0.0564941234 -0.00577983354 5 -0.0777813149 0.013113979 6 0.0459883148 0.0057986969 7 0.249709604 0.00897806696 8 -0.00953816459 0.0107135623 9 0.0929878992 -0.0178004533 10 0.305145123 -0.000691457372 det of Hessian -5.81519661E-37 grad -0.00000850000000 0.00004940000000 0.00002140000000 -0.00011650000000 0.00044280000000 0.00005250000000 0.00012820000000 -0.00017140000000 0.00018620000000 -0.00026020000000 0.00058530000000 -0.00009890000000 -0.00006580000000 -0.00116090000000 -0.00040490000000 0.00075470000000 0.00114180000000 0.00005060000000 -0.00278230000000 -0.00099040000000 0.00012790000000 -0.00034130000000 0.00172690000000 0.00001520000000 -0.00054330000000 0.00014550000000 0.00008390000000 0.00031060000000 0.00010580000000 -0.00028950000000 0.00051770000000 -0.00280610000000 0.00025530000000 -0.00021800000000 -0.00015880000000 0.00002640000000 -0.00006580000000 0.00060080000000 -0.00029180000000 0.00019020000000 -0.00014840000000 0.00062680000000 -0.00240130000000 0.00466440000000 0.00009540000000 0.00159760000000 -0.00125220000000 -0.00007340000000 -0.00007930000000 0.00059650000000 -0.00000530000000 0.00000870000000 0.00071000000000 0.00011690000000 -0.00015400000000 0.00045300000000 0.00072610000000 -0.00008900000000 gradcont 0.00002415390644 -0.00001338263087 -0.00009108754293 -0.00038912261848 0.00035284661638 0.00028146092847 -0.00021561250359 -0.00029435770920 -0.00008786837427 0.00005884471938 -0.00002610916629 -0.00051769450428 0.00028476947859 0.00032444460023 -0.00000724665895 0.00085335297638 0.00082031466192 -0.00081883406464 0.00059717457890 -0.00089886097612 -0.00053292827965 0.00046710194160 -0.00013473573008 0.00060126677115 -0.00103509528916 -0.00085938760377 0.00081512318377 -0.00009713849661 -0.00163904564032 -0.00025157184430 -0.00024337150588 -0.00214101998468 0.00031654393561 0.00041067696715 0.00103711010627 0.00010799441854 -0.00006020104458 0.00110560525056 -0.00018992849716 -0.00004596256480 0.00115525326334 0.00072428690370 -0.00057771368753 -0.00046986105580 -0.00006850811743 -0.00017741450219 -0.00009545385964 0.00007442426929 -0.00009558471227 0.00006394985069 -0.00008989335772 0.00011964522732 0.00019089755111 0.00021231258891 -0.00003238529300 0.00027156733155 -0.00018960250151 0.00009986537608 full gradient norm 0.00254116255 projector by dyadic product print rgeq leave out rgrad -0.00000305913824 -0.00000369530616 0.00000076224849 -0.00001021557971 0.00002422887614 0.00000099942918 0.00000043355655 -0.00000507848440 0.00000533825038 -0.00001001416689 0.00000950673280 -0.00001006386054 -0.00000651336838 -0.00003013883304 -0.00000593474008 -0.00000786491839 0.00002792426610 0.00000894926513 -0.00010830405972 0.00002516499034 -0.00001825280389 -0.00002798140886 0.00000383536463 -0.00000496871171 -0.00001516117720 0.00000413140214 0.00000106757007 0.00000244084673 0.00001705766850 -0.00002655628414 -0.00004102021822 -0.00015105326792 -0.00000032669487 0.00000076016603 0.00000170542199 0.00000200993003 -0.00002227310590 0.00000333709371 -0.00000305909475 0.00000155218958 -0.00002841961734 -0.00004824209038 0.00012232177813 0.00019248067114 -0.00000497451872 -0.00001777309566 -0.00005258378936 -0.00001186197731 -0.00000087654425 0.00000813646597 -0.00001955881014 -0.00000537119421 0.00000400128235 -0.00000392465431 0.00000537972645 0.00001866913862 0.00003464151637 PES reduced grad norm 0.000321318174 tang from rgeq is 0.00018827849845 0.00146385165892 -0.00266961561934 0.00071751157361 -0.00609483343381 -0.00010232661056 -0.00047308886338 0.00198578842039 -0.00037305896885 0.00295688440661 -0.00111527011017 -0.00142823858204 -0.00385153844847 0.00345706944907 0.00099377310605 0.03647708232676 0.01734635182012 0.00102681896459 0.00137620316387 -0.33121548453401 0.00147058000554 -0.00769718638122 -0.05594927283674 0.00014293626352 -0.01592703701026 -0.34768975386318 0.00068081858638 0.00208489116392 -0.10627267542277 -0.00118443146241 0.02355210376788 -0.35310461977213 0.00013015381808 0.00725466844858 0.03494346188417 0.00026290741919 -0.01183173757068 0.04049009501240 -0.00389663390381 0.01167471263370 0.03714565636252 -0.00168580419586 0.00718286674791 -0.06674127326286 0.00033201432719 -0.00166813072257 0.00849633450516 -0.00002021840819 0.00043190285362 -0.00229055324084 0.00036181640757 0.00076127561137 0.00921672422911 -0.00014816045768 -0.00109534460350 -0.00203640172965 -0.00069469335681 0.00044162450576 test: rgeq*tang gives 1.84939387E-19 1.33763046E-18 1.02158791E-18 1.37605796E-18 1.04325872E-17 1.49223383E-21 2.90743397E-18 -1.54367122E-18 9.95164451E-20 1.68208832E-18 6.07456296E-18 -4.31510347E-19 1.56702551E-17 3.41539566E-18 1.65690232E-18 5.17854768E-19 -7.14339942E-18 -1.39324479E-17 7.50746477E-18 7.93616932E-19 5.44896295E-18 2.64613093E-18 -2.81913741E-18 -8.33109843E-18 -1.04044498E-17 -1.22346028E-16 -5.46616169E-18 -2.49636491E-19 6.63498113E-18 5.90871655E-18 -3.82047858E-17 -6.43064767E-17 7.63931074E-19 -4.9301288E-19 2.20012838E-18 4.77694157E-18 -5.76885024E-18 -1.11605855E-17 1.66836374E-18 5.19122009E-18 1.24955988E-17 5.09744428E-18 1.17381826E-17 3.97504092E-17 4.06575815E-19 -2.46740698E-18 -3.27547641E-18 -6.75085259E-19 6.8101449E-19 1.12147162E-18 -2.10461218E-18 2.25437819E-18 5.46230372E-18 3.70153398E-19 -2.2700483E-19 -1.59581007E-18 2.9358162E-18 tang * gmat * told 0.919685828 tcov is -0.00098554225992 -0.00400232068906 -0.00789291309067 -0.00196869358948 -0.01214001824968 -0.08589635571604 0.42125033547765 0.14409082830118 0.16570958074501 -0.40013795757759 0.34576714339834 -0.14202735271511 -0.72217735237437 -0.69020951946076 -0.10490223916910 1.24673134563836 -0.94194351114594 -0.08541049904367 -2.29057790934501 -2.24978379482103 -0.00449798800013 -0.02923297351506 -0.09767688418030 0.06180246924029 0.18361591493324 -0.06840038143814 0.02801872629133 0.07316635274887 0.99230002842738 -0.02180888721785 0.37570004181820 -1.03198436518355 0.04664583256232 -0.05923159160435 -0.14493816782541 0.01255680747050 -0.04743705078774 0.10425317620818 -0.06966549971093 0.09179856342528 -0.10529049911630 0.12522389403872 -0.87201028316645 0.64701412183145 0.01990624885779 0.46406182460339 -1.20623461554351 -0.02321669410506 0.01428894780720 -0.02822290892272 0.01208866683535 -0.03979167401778 -0.07946426838762 -0.01226867620228 -0.03727901106988 -0.12684762141269 0.36786470650539 -0.14106485591350 detK is 3.46964808E-35 dstep by linsolve dstep norm Chartesian whould be 0.00299240352 dstep norm by gmat whould be 0.00679585564 dstep is 0.00000538875178 0.00001462386918 -0.00000036507097 0.00001905616511 -0.00004719053256 0.00000399185515 -0.00001491039956 0.00003570594387 0.00000145816476 0.00002373975130 0.00006330414150 -0.00001471659080 0.00002359958297 -0.00002148171495 -0.00003214243047 0.00017208965104 0.00023775050480 0.00004709596595 0.00006050648279 -0.00061146181717 -0.00002621398437 0.00028306522484 -0.00059658739154 0.00003317373827 -0.00006647590837 -0.00061289455020 0.00000546493397 -0.00000068920661 -0.00055097515789 0.00004538047975 0.00010990030502 -0.00070640534986 0.00002451186330 -0.00010212757840 0.00102300773929 -0.00001354083284 0.00004611428001 0.00113354734883 -0.00001802838455 0.00008293899139 0.00104169736130 0.00013026249492 -0.00038513985079 -0.00124867589306 -0.00000463030305 0.00015177456054 0.00075961813584 0.00002945005162 -0.00004032019414 0.00002366493100 0.00001818044290 -0.00004750694564 0.00102711920173 0.00003328482918 -0.00002142761696 0.00003883065815 -0.00003062335500 0.00012805899244 dstep phi & psi is -0.00061146181717 -0.00124867589306 point nach dstep addition in Bohr/radian 2.04536756883080 2.84993304844814 1.90336182108904 2.32465505905253 2.10270914721956 2.04372089176781 1.89553405569676 -0.92086501856996 2.04233253391842 1.97854110984909 -3.03853069625077 2.55887622995555 2.01287318729063 -2.03087429885814 2.77317562557522 2.24277240340671 3.13989696780797 2.89418233499941 1.80681246417772 2.70291717361712 2.33283862842097 2.06390294664428 1.11209767288307 2.04964193272311 1.89770509779078 -1.63259490097027 1.87943045221355 2.05501585678624 0.15344558500981 2.88473147176732 2.00468418460061 0.49143908133737 2.03326331943797 1.92636635741830 -1.14362729048320 2.04921186899597 1.90744797053358 -3.22898913763914 2.04570080126768 1.95763859433230 0.93257486353180 2.53777333515913 2.07175104024265 -1.97642771984367 2.74974871091671 2.14846090222860 3.09165731150856 2.04528996686102 1.92943198415634 2.10442007480910 1.87090349178204 2.08052067903785 -0.00858844386036 2.03505095798362 1.89618075294982 0.01576414165834 2.04744391700879 1.92886559325388 ketten-point nach dstep addition phi & psi { 154.865748, -113.240968 }, Nr j in vri2 is = 8 hypo |dstep| 0.00679585564 rg 0.000321318174 smallest SVD of gmat(i,j) is 0.0069915393 Product of SVD of gmat(i,i) is 1.96842896E-14 vector of singular values 2.6603127970 2.1667401086 1.6569622252 0.7952622317 0.3264882864 7.5439414478 5.3205624096 4.4440750968 4.2045501045 3.8143385148 3.7280132743 3.4009133725 3.1784715316 3.0641049238 2.9154445372 2.7954080837 2.7505964463 2.6847870673 2.3574287833 2.0732056974 1.8930747419 1.7291140006 1.5369818699 1.4482923470 1.1476113946 0.9325702781 0.8813525438 0.8880799426 0.7060119636 0.6568716789 0.6275380735 0.5601981847 0.5056798256 0.4710049397 0.4448532992 0.4157574254 0.4133792545 0.3118781911 0.2982601726 0.2662280713 0.2562885952 0.2343345169 0.2495857330 0.2479206632 0.1996878920 0.1978503317 0.1701528360 0.1580427363 0.1539186516 0.1222036974 0.0998870466 0.0865710162 0.0706836920 0.0532245848 0.0339024133 0.0253156294 0.0069915393 0.0117424886 8 1.08236161645967 1.50811921931638 109.05460007951321 1.23015415212901 120.47636061248757 1.08149023271679 108.60610215604306 -52.76167947400599 1.08075554557840 113.36205606562649 -174.09498616472047 1.35409862500075 115.32913922018129 -116.36052694753319 1.46750095120553 128.50139411903578 179.90284575491475 1.53153492710830 103.52272937094055 154.86574762133702 1.23448470938680 118.25292908336191 63.71850355610727 1.08462351181888 108.73049370613916 -93.54079820477618 0.99455149933965 117.74373633839836 8.79178447408260 1.52653374699735 114.85994392398707 28.15738546653489 1.07595632523549 110.37266293104545 -65.52501758825008 1.08439593195598 109.28871919895859 -185.00745111344563 1.08253795542413 112.16443013603072 53.43260417426917 1.34293145697095 118.70259172725575 -113.24096773691311 1.45510396515527 123.09774310012789 177.13891702238649 1.08232055127670 110.54831040605812 120.57438954317976 0.99003922740537 119.20505502196708 -0.49208158959577 1.07690230256269 108.64315517955328 0.90321879166569 1.08346037230410 110.51585859754168 smallest SVD of gmat(i,j) is 0.0069915393 Product of SVD of gmat(i,i) is 1.96842896E-14 vector of singular values 2.6603127970 2.1667401086 1.6569622252 0.7952622317 0.3264882864 7.5439414478 5.3205624096 4.4440750968 4.2045501045 3.8143385148 3.7280132743 3.4009133725 3.1784715316 3.0641049238 2.9154445372 2.7954080837 2.7505964463 2.6847870673 2.3574287833 2.0732056974 1.8930747419 1.7291140006 1.5369818699 1.4482923470 1.1476113946 0.9325702781 0.8813525438 0.8880799426 0.7060119636 0.6568716789 0.6275380735 0.5601981847 0.5056798256 0.4710049397 0.4448532992 0.4157574254 0.4133792545 0.3118781911 0.2982601726 0.2662280713 0.2562885952 0.2343345169 0.2495857330 0.2479206632 0.1996878920 0.1978503317 0.1701528360 0.1580427363 0.1539186516 0.1222036974 0.0998870466 0.0865710162 0.0706836920 0.0532245848 0.0339024133 0.0253156294 0.0069915393 0.0117424886 kette( 8) angstroem,degree in Vri2 1 ch2 1.08236162 2 cc3 1.50811922 3 cch3 109.0546 4 oc4 1.23015415 5 occ4 120.476361 6 hc5 1.08149023 7 hcc5 108.606102 8 dih5 -52.7616795 9 hc6 1.08075555 10 hcc6 113.362056 11 dih6 -174.094986 12 nc7 1.35409863 13 ncc7 115.329139 14 dih7 -116.360527 15 cn8 1.46750095 16 cnc8 128.501394 17 dih8 179.902846 18 cc9 1.53153493 19 ccn9 103.522729 20 dih9 154.865748 21 oc10 1.23448471 22 occ10 118.252929 23 dih10 63.7185036 24 hc11 1.08462351 25 hcn11 108.730494 26 dih11 -93.5407982 27 hn12 0.994551499 28 hnc12 117.743736 29 dih12 8.79178447 30 cc13 1.52653375 31 ccn13 114.859944 32 dih13 28.1573855 33 hc14 1.07595633 34 hcc14 110.372663 35 dih14 -65.5250176 36 hc15 1.08439593 37 hcc15 109.288719 38 dih15 -185.007451 39 hc16 1.08253796 40 hcc16 112.16443 41 dih16 53.4326042 42 nc17 1.34293146 43 ncc17 118.702592 44 dih17 -113.240968 45 cn18 1.45510397 46 cnc18 123.097743 47 dih18 177.138917 48 hc19 1.08232055 49 hcn19 110.54831 50 dih19 120.57439 51 hn20 0.990039227 52 hnc20 119.205055 53 dih20 -0.49208159 54 hc21 1.0769023 55 hcn21 108.643155 56 dih21 0.903218792 57 hc22 1.08346037 58 hcn22 110.515859 Energy -492.626821 at iter 2kete( 8) iterNT= 3 Diag of Hessian 0.37851900000000 0.32961250000000 0.25588220000000 0.81317230000000 0.65194210000000 0.38071940000000 0.25799920000000 0.20293990000000 0.37979230000000 0.27384860000000 0.19402960000000 0.52283020000000 0.70183410000000 0.13447310000000 0.37792280000000 0.58999680000000 0.05970460000000 0.31304000000000 0.52508000000000 0.43292740000000 0.79615480000000 0.67435270000000 0.16575460000000 0.36484930000000 0.31568910000000 0.26552920000000 0.53043750000000 0.34273030000000 0.05468390000000 0.31810170000000 0.54783730000000 0.39142750000000 0.39594900000000 0.27458380000000 0.20898750000000 0.37076510000000 0.27205970000000 0.21897380000000 0.37546510000000 0.26179730000000 0.20891190000000 0.55267730000000 0.73802060000000 0.14949830000000 0.38716090000000 0.43764880000000 0.05535900000000 0.37360130000000 0.29778880000000 0.21026890000000 0.54891840000000 0.31962710000000 0.04287290000000 0.39372530000000 0.29320260000000 0.21794990000000 0.37109920000000 0.29882990000000 eigenvalues of H -0.00343125226 0.00145050331 0.0154836701 0.025459078 0.0295769583 0.0576367484 0.075595827 0.0783320281 0.0831159961 0.126632567 0.141846075 0.147007116 0.14835674 0.181812918 0.188853756 0.206668845 0.213094786 0.221798804 0.240668183 0.26151826 0.265320261 0.272180056 0.276015977 0.282187198 0.292890937 0.304383795 0.322279708 0.343413025 0.351058146 0.355254729 0.356712542 0.363612159 0.367794185 0.375890302 0.380955264 0.381867621 0.384208339 0.393439994 0.395483754 0.402750483 0.406303787 0.406929872 0.413434912 0.430430516 0.465658114 0.48974227 0.494296562 0.514377751 0.527528589 0.545176186 0.569337721 0.596595632 0.685988615 0.789733673 0.834427283 0.896157654 1.17711055 1.26715063 first 10 eigenvector componentes phi psi of H 1 0.0551291213 -0.00375843075 2 -0.644194335 0.0260101863 3 0.310257347 0.0159493272 4 0.0565719321 -0.00576991384 5 -0.077806853 0.0131284799 6 0.0460536914 0.0058093747 7 0.249888254 0.00895861374 8 -0.00958770914 0.0107260808 9 0.0930954189 -0.0178010411 10 0.305644945 -0.000715322934 det of Hessian -5.95932666E-37 grad -0.00000560000000 0.00005450000000 0.00002120000000 -0.00010940000000 0.00043270000000 0.00005330000000 0.00013180000000 -0.00017180000000 0.00018670000000 -0.00025850000000 0.00059500000000 -0.00009130000000 -0.00005920000000 -0.00116780000000 -0.00041230000000 0.00078170000000 0.00115200000000 0.00004320000000 -0.00276000000000 -0.00104770000000 0.00015070000000 -0.00032360000000 0.00177910000000 0.00002070000000 -0.00054570000000 0.00014590000000 0.00008550000000 0.00031840000000 0.00009160000000 -0.00027210000000 0.00057660000000 -0.00274340000000 0.00026410000000 -0.00022610000000 -0.00016620000000 0.00002540000000 -0.00004530000000 0.00061720000000 -0.00029830000000 0.00019490000000 -0.00012350000000 0.00069620000000 -0.00260350000000 0.00462440000000 0.00010350000000 0.00166820000000 -0.00123910000000 -0.00006370000000 -0.00008100000000 0.00060780000000 0.00001480000000 0.00001390000000 0.00072930000000 0.00012470000000 -0.00016440000000 0.00044870000000 0.00071470000000 -0.00006100000000 gradcont 0.00002688653418 -0.00000390144264 -0.00009195353312 -0.00037448244061 0.00034148267743 0.00028908556628 -0.00021563309073 -0.00029193238525 -0.00008740796656 0.00006157116022 -0.00001578060533 -0.00050745313323 0.00029658748806 0.00032822870876 -0.00001029128214 0.00086147934355 0.00084371454371 -0.00082385498832 0.00054988703004 -0.00087852260479 -0.00061862799672 0.00055711279875 -0.00009417667194 0.00062644710854 -0.00106375149529 -0.00089366084192 0.00083053776203 -0.00011307526378 -0.00166809489940 -0.00027634134028 -0.00022746667013 -0.00215924297574 0.00036204463626 0.00038614443611 0.00104293988985 0.00008712961733 -0.00005097669533 0.00114302228195 -0.00022202792057 -0.00003970185826 0.00114911991171 0.00086353738204 -0.00066384729545 -0.00057267129281 -0.00005809845829 -0.00021030841569 -0.00009228989532 0.00008248243627 -0.00011483602324 0.00011452289123 -0.00010697450308 0.00014816179276 0.00031814990281 0.00025819613799 -0.00004166200390 0.00036416185947 -0.00022435852343 0.00013382838005 full gradient norm 0.00261849137 projector by dyadic product print rgeq leave out rgrad 0.00000001437298 -0.00000028853636 -0.00000009589753 0.00000027387226 0.00000078047836 0.00000015705572 -0.00000004096559 -0.00000017442585 0.00000007049804 -0.00000033564226 0.00000084445902 0.00000036915890 0.00000197730562 -0.00000097841464 -0.00000061158101 -0.00000518341359 0.00000260233080 0.00000022100681 -0.00000072927737 0.00000025175735 -0.00000011367430 -0.00000028955574 0.00000108615565 -0.00000011189985 -0.00000071862240 0.00000002310195 0.00000002601129 0.00000041353012 0.00000002764064 -0.00000077090561 0.00000006197425 -0.00000368278328 0.00000032126928 -0.00000036348622 -0.00000057599697 0.00000023212111 -0.00000038501613 0.00000068376662 -0.00000035103370 0.00000023613671 0.00000030660425 -0.00000036944817 0.00000060106930 0.00000986940471 -0.00000007550160 0.00000131202092 -0.00000122755653 -0.00000019950556 -0.00000007558940 0.00000067332144 0.00000008647080 -0.00000061993013 0.00000078670554 0.00000002219994 0.00000006240862 0.00000051815661 0.00000119063334 PES reduced grad norm 1.27793509E-05 tang from rgeq is 0.00019108051344 0.00145904367858 -0.00267664575864 0.00071619174679 -0.00608438260127 -0.00010210896527 -0.00046974488334 0.00198595938116 -0.00037769308528 0.00295693639446 -0.00112252135523 -0.00141867959062 -0.00383604979437 0.00350650876526 0.00099588692294 0.03638905230861 0.01738300457150 0.00101205403321 0.00143146190600 -0.33133423277627 0.00146596155845 -0.00770066095171 -0.05590527413878 0.00014177722347 -0.01595101498977 -0.34781454325885 0.00067889929984 0.00207707090720 -0.10633511895144 -0.00118339701178 0.02354092029009 -0.35326843788462 0.00012748416995 0.00726924300702 0.03485987940215 0.00026047449930 -0.01181853374720 0.04037920989584 -0.00389254067956 0.01165745755747 0.03705059305169 -0.00167964241481 0.00717950274009 -0.06671995895657 0.00033483559428 -0.00167391065210 0.00855097669337 -0.00002038952211 0.00043524889078 -0.00229955599235 0.00036286371859 0.00076470960437 0.00927813063020 -0.00014873303603 -0.00109797400650 -0.00204561264115 -0.00070067202872 0.00043736812067 test: rgeq*tang gives 4.74075407E-19 -1.22785367E-18 -7.59997003E-19 -1.40157483E-19 -8.50553428E-18 -3.13699976E-19 1.92126925E-18 -8.08923082E-19 1.18194183E-19 -1.51602685E-18 1.28561073E-18 5.43053998E-18 -1.27212305E-17 1.01466077E-17 -9.48306324E-19 1.20727606E-17 2.66812731E-18 2.18497707E-17 -2.0875127E-17 -7.33796818E-17 7.11592379E-18 -7.89434707E-18 -3.03269559E-18 -9.80387697E-19 -4.35149412E-17 4.93590815E-17 1.86640285E-17 5.13047856E-18 5.84020945E-18 -2.8384802E-17 1.37039343E-17 1.24897549E-16 -1.97985101E-18 8.09287042E-18 7.754044E-18 -2.81835655E-18 -5.72944997E-18 -9.75310793E-18 -2.2660646E-18 1.06358883E-18 2.563843E-18 -6.47048468E-18 -4.12606689E-17 -5.66072119E-18 2.50721752E-19 -1.52550634E-17 -4.24363507E-18 3.18484388E-19 1.05370899E-18 -1.48738986E-18 1.00378698E-17 -4.73110253E-18 6.96520486E-18 -7.41577345E-19 -1.73133534E-18 2.4835006E-18 2.43860786E-18 tang * gmat * told 0.919759461 tcov is -0.00098659532689 -0.00400438493189 -0.00790081507840 -0.00196761823634 -0.01212888428101 -0.08584647952968 0.42116017623724 0.14448706872839 0.16553842678770 -0.39985080848775 0.34563185181445 -0.14136454309723 -0.71955881413568 -0.69055477221914 -0.10464593481121 1.24247306172791 -0.94252364035971 -0.08487352339746 -2.28590039802376 -2.24867230173109 -0.00451063615703 -0.02921255076298 -0.09757336476095 0.06175781502377 0.18338200795746 -0.06855983551712 0.02797987162524 0.07347131943021 0.99234445625141 -0.02198210666731 0.37538425631697 -1.03366516973531 0.04664646638299 -0.05936667845533 -0.14557422468950 0.01258502338998 -0.04759865878279 0.10381116979690 -0.06973386093726 0.09188225509892 -0.10576262977021 0.12541593504853 -0.86976421184310 0.64820533603828 0.02020263230814 0.46379871576948 -1.20438177299623 -0.02308809978619 0.01407421915788 -0.02845074111493 0.01207598977610 -0.03968373630125 -0.07927411290848 -0.01221623115948 -0.03733658517359 -0.12636287809387 0.36816858433780 -0.14068096905184 detK is 3.53821608E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 8 |rgnorm| 1.27793509E-05 pred-step length 0.351111 pred-step by tangent would be 0.00006709047016 0.00051228628503 -0.00093979976896 0.00025146280041 -0.00213629365952 -0.00003585158090 -0.00016493259574 0.00069729218428 -0.00013261219686 0.00103821289440 -0.00039412959556 -0.00049811400974 -0.00134687927935 0.00123117379908 0.00034966685340 0.01277659654513 0.00610336411810 0.00035534330365 0.00050260202128 -0.11633509380431 0.00051471522875 -0.00270378676742 -0.01962895670814 0.00004977954271 -0.00560057682407 -0.12212151209816 0.00023836901207 0.00072928244330 -0.03733542995016 -0.00041550370820 0.00826547606397 -0.12403643449411 0.00004476109440 0.00255231118144 0.01223968711677 0.00009145546192 -0.00414961720251 0.01417758476574 -0.00136671385054 0.00409306158046 0.01300887077697 -0.00058974092791 0.00252080238658 -0.02342611150920 0.00011756446034 -0.00058772844297 0.00300234197779 -0.00000715898550 0.00015282067329 -0.00080739940403 0.00012740544310 0.00026849795390 0.00325765372370 -0.00005222180501 -0.00038551075140 -0.00071823710005 -0.00024601365668 0.00015356475822 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0495081489 Ag is ... 0.00000718269857 0.00005487576888 -0.00010061038429 0.00002697358548 -0.00022875445315 -0.00000383848778 -0.00001765738686 0.00007464399077 -0.00001419655961 0.00011113522686 -0.00004220277425 -0.00005345888088 -0.00014430572404 0.00013180289028 0.00003730566747 0.00136838364662 0.00065430428065 0.00003813439114 0.00005374252638 -0.01245689179860 0.00005517192080 -0.00028957810656 -0.00210869477515 0.00000543381353 -0.00059971524185 -0.01307641703296 0.00002554268845 0.00007827377571 -0.00399833690669 -0.00004452219814 0.00088497544269 -0.01328171019667 0.00000478940892 0.00027318155460 0.00131280282570 0.00000979990642 -0.00044416365598 0.00152043294002 -0.00014632387873 0.00043813174888 0.00139514358372 -0.00006321064689 0.00027005209476 -0.00251622541125 0.00001262565080 -0.00006296002959 0.00032217705781 -0.00000077173380 0.00001634036679 -0.00008639593033 0.00001362185434 0.00002882932485 0.00035013815067 -0.00000559571309 -0.00004127148540 -0.00007686745901 -0.00002633831796 0.00001639029075 tang*gmat*Ag 0.0375899154 pred-step length set to 0.351111 pred-step by Branin used 0.00006709041889 0.00051257035034 -0.00093975721834 0.00025194836333 -0.00213669443865 -0.00003585362107 -0.00016492986166 0.00069721659085 -0.00013260380097 0.00103806513013 -0.00039419749774 -0.00049933582452 -0.00134789611205 0.00123111265719 0.00034845578356 0.01278146802146 0.00611156765880 0.00035619652577 0.00050198523198 -0.11635433130494 0.00051533657479 -0.00270482135465 -0.01969638770692 0.00005075485525 -0.00560167552762 -0.12214104323404 0.00023858298541 0.00073112081081 -0.03734670129846 -0.00041586221315 0.00826616522969 -0.12405859611733 0.00004473575601 0.00255166839564 0.01226231209107 0.00009153660291 -0.00414873678096 0.01420169339911 -0.00136674680480 0.00409239539760 0.01303142078963 -0.00059042276907 0.00252243749177 -0.02350295160881 0.00011793063467 -0.00058808186344 0.00300931377826 -0.00000720842499 0.00015262815808 -0.00080698627421 0.00012723573249 0.00026928200620 0.00327048601244 -0.00005226708759 -0.00038549873945 -0.00071798502678 -0.00024601460970 0.00015309447577 along NT |Ag| = 0.0375899349 at node 8 ketten-point nach predictor phi & psi is { 148.199135, -114.587588 }, smallest SVD of gmat(i,j) is 0.00714530382 Product of SVD of gmat(i,i) is 1.92697117E-14 vector of singular values 2.6584158428 2.1667853244 1.6587512229 0.7943598147 0.3262355381 7.6947356009 5.3169393966 4.4159427787 4.2123053355 3.8158984412 3.7280400040 3.4026430339 3.1793835853 3.0646740463 2.9078058103 2.7956112874 2.7515116968 2.6898610711 2.3526237630 2.0780167924 1.9011395962 1.7347359806 1.5204278996 1.4548076268 1.1457420254 0.9326326891 0.8867740820 0.8812980742 0.7051895381 0.6567386395 0.6304656397 0.5615162138 0.5046845624 0.4727053062 0.4403004670 0.4171995591 0.4128548677 0.3127017403 0.2979939738 0.2672043581 0.2566114941 0.2347213271 0.2497734058 0.2481813102 0.2001169954 0.1990738094 0.1696555834 0.1557893220 0.1471234846 0.1263098627 0.1001886591 0.0862726448 0.0708471819 0.0523041563 0.0335101126 0.0243565445 0.0071453038 0.0120048219 9 1.08239711917094 1.50839045979237 109.00075595671800 1.23028747742562 120.35393703809568 1.08147125980265 108.59665237098100 -52.72173190563411 1.08068537468758 113.42153281690334 -174.11757201781060 1.35383438793235 115.25191046114037 -116.28998938762444 1.46768534601598 129.23371829831964 180.25301279068503 1.53172341814203 103.55149100633382 148.19913545785496 1.23475741368534 118.09795423420317 62.58998366010525 1.08465037012445 108.40954133771832 -100.53896454162222 0.99467775198474 117.78562647549641 6.65197609436942 1.52631368225001 115.33356030807512 21.04935144163225 1.07597999837177 110.51886276196487 -64.82243885291733 1.08444437102727 109.05101408925728 -184.19375401343473 1.08181470435499 112.39890712222808 54.17924959235774 1.34261901878015 118.84711675073927 -114.58758768062962 1.45516637134295 123.06404849108370 177.31133800244703 1.08231673674349 110.55705535541854 120.52815263518441 0.99010655763745 119.22048374454047 -0.30469654267455 1.07687464401844 108.62106772860423 0.86208127955873 1.08333018701385 110.52463026493785 smallest SVD of gmat(i,j) is 0.00714530382 Product of SVD of gmat(i,i) is 1.92697117E-14 vector of singular values 2.6584158428 2.1667853244 1.6587512229 0.7943598147 0.3262355381 7.6947356009 5.3169393966 4.4159427787 4.2123053355 3.8158984412 3.7280400040 3.4026430339 3.1793835853 3.0646740463 2.9078058103 2.7956112874 2.7515116968 2.6898610711 2.3526237630 2.0780167924 1.9011395962 1.7347359806 1.5204278996 1.4548076268 1.1457420254 0.9326326891 0.8867740820 0.8812980742 0.7051895381 0.6567386395 0.6304656397 0.5615162138 0.5046845624 0.4727053062 0.4403004670 0.4171995591 0.4128548677 0.3127017403 0.2979939738 0.2672043581 0.2566114941 0.2347213271 0.2497734058 0.2481813102 0.2001169954 0.1990738094 0.1696555834 0.1557893220 0.1471234846 0.1263098627 0.1001886591 0.0862726448 0.0708471819 0.0523041563 0.0335101126 0.0243565445 0.0071453038 0.0120048219 kette( 9) angstroem,degree in Vri2 1 ch2 1.08239712 2 cc3 1.50839046 3 cch3 109.000756 4 oc4 1.23028748 5 occ4 120.353937 6 hc5 1.08147126 7 hcc5 108.596652 8 dih5 -52.7217319 9 hc6 1.08068537 10 hcc6 113.421533 11 dih6 -174.117572 12 nc7 1.35383439 13 ncc7 115.25191 14 dih7 -116.289989 15 cn8 1.46768535 16 cnc8 129.233718 17 dih8 180.253013 18 cc9 1.53172342 19 ccn9 103.551491 20 dih9 148.199135 21 oc10 1.23475741 22 occ10 118.097954 23 dih10 62.5899837 24 hc11 1.08465037 25 hcn11 108.409541 26 dih11 -100.538965 27 hn12 0.994677752 28 hnc12 117.785626 29 dih12 6.65197609 30 cc13 1.52631368 31 ccn13 115.33356 32 dih13 21.0493514 33 hc14 1.07598 34 hcc14 110.518863 35 dih14 -64.8224389 36 hc15 1.08444437 37 hcc15 109.051014 38 dih15 -184.193754 39 hc16 1.0818147 40 hcc16 112.398907 41 dih16 54.1792496 42 nc17 1.34261902 43 ncc17 118.847117 44 dih17 -114.587588 45 cn18 1.45516637 46 cnc18 123.064048 47 dih18 177.311338 48 hc19 1.08231674 49 hcn19 110.557055 50 dih19 120.528153 51 hn20 0.990106558 52 hnc20 119.220484 53 dih20 -0.304696543 54 hc21 1.07687464 55 hcn21 108.621068 56 dih21 0.86208128 57 hc22 1.08333019 58 hcn22 110.52463 Energy -492.626535 at iter 2kete( 9) iterNT= 1 Diag of Hessian 0.37843480000000 0.32937360000000 0.25586490000000 0.81180050000000 0.65251330000000 0.38075440000000 0.25813870000000 0.20304440000000 0.37994220000000 0.27390250000000 0.19372230000000 0.52326500000000 0.70372350000000 0.13319330000000 0.37747910000000 0.59450760000000 0.05863400000000 0.31223920000000 0.52579230000000 0.42973770000000 0.79453870000000 0.67617850000000 0.16856370000000 0.36450990000000 0.31724470000000 0.26782490000000 0.52999370000000 0.34231250000000 0.05688860000000 0.31817440000000 0.55536360000000 0.37828840000000 0.39549320000000 0.27332830000000 0.20629190000000 0.37051430000000 0.27338780000000 0.22038880000000 0.37748140000000 0.26305520000000 0.20790170000000 0.55343950000000 0.73349910000000 0.14913460000000 0.38707520000000 0.43798760000000 0.05547840000000 0.37360910000000 0.29775340000000 0.21017890000000 0.54862530000000 0.31956190000000 0.04289890000000 0.39378730000000 0.29326290000000 0.21804420000000 0.37141190000000 0.29863100000000 eigenvalues of H -0.00372600711 0.00192697499 0.0162253762 0.0253195817 0.0297112135 0.0578915527 0.0760029083 0.0814802347 0.0832443312 0.126743347 0.141976609 0.146249619 0.14851043 0.181743669 0.187511379 0.206712108 0.212958697 0.222190615 0.240914444 0.261441682 0.265132843 0.272649219 0.276108584 0.282347265 0.291921329 0.3049338 0.323192928 0.343029057 0.35171592 0.355528895 0.356637119 0.363079746 0.36751645 0.376269247 0.381004518 0.381944606 0.383823187 0.393542057 0.39539376 0.403950739 0.405416601 0.406795067 0.413476607 0.430491169 0.465756742 0.489714888 0.494232682 0.516715385 0.526643679 0.545050611 0.568199856 0.596429186 0.689102716 0.788795552 0.834410877 0.88986516 1.1783356 1.26398429 first 10 eigenvector componentes phi psi of H 1 0.0556130215 -0.0028691088 2 -0.650022958 0.0236485283 3 0.312803725 0.0138311929 4 0.0568894318 -0.0026958743 5 -0.0754829603 0.0165387893 6 0.0464118791 0.00535484683 7 0.245620617 0.00692693741 8 -0.0114346307 0.00980324002 9 0.0936989215 -0.0155660025 10 0.314109095 -0.000996943362 det of Hessian -9.38169366E-37 grad 0.00000920000000 0.00002080000000 -0.00000860000000 -0.00004630000000 -0.00026360000000 0.00005780000000 0.00010620000000 -0.00014380000000 0.00013900000000 -0.00022060000000 0.00055680000000 0.00015000000000 -0.00047140000000 -0.00090120000000 -0.00015440000000 0.00152110000000 0.00110540000000 -0.00002330000000 -0.00278070000000 -0.00089240000000 0.00015290000000 -0.00036010000000 0.00147200000000 0.00004780000000 -0.00032040000000 0.00008640000000 0.00010070000000 0.00055670000000 0.00017430000000 -0.00018800000000 0.00119260000000 -0.00212560000000 0.00007190000000 -0.00004000000000 -0.00011230000000 0.00003370000000 -0.00014360000000 0.00035960000000 -0.00021750000000 0.00024090000000 -0.00018010000000 0.00058550000000 -0.00212970000000 0.00409490000000 0.00010700000000 0.00142550000000 -0.00108960000000 -0.00005900000000 -0.00005590000000 0.00053900000000 0.00000530000000 0.00001030000000 0.00063200000000 0.00010460000000 -0.00015270000000 0.00039820000000 0.00064110000000 -0.00002530000000 gradcont -0.00002384975473 0.00016381600683 0.00001770892137 -0.00002445227015 -0.00019356312855 0.00028102902944 -0.00022925284655 0.00000426209460 -0.00021772801668 0.00023619149168 0.00007565924696 -0.00019514479509 0.00007322345267 0.00004177780905 0.00017594222938 0.00070846236692 0.00059875551466 -0.00070015081192 0.00040828455937 -0.00062678415203 -0.00043691524667 0.00040815781283 0.00017060488887 0.00033682809974 -0.00066245106654 -0.00049879542944 0.00078325620558 0.00002656323434 -0.00102903815950 -0.00012103552939 -0.00030835494801 -0.00151194049228 0.00006417429389 0.00035325386321 0.00086390701467 -0.00006045408585 -0.00002851448051 0.00068137948418 0.00005454311763 -0.00008180037394 0.00077871585652 0.00071042313620 -0.00045688277107 -0.00030287399671 -0.00005497296701 -0.00013393791650 -0.00001551021309 0.00007221077414 -0.00008773174247 0.00010894688395 -0.00007186986391 0.00009412064728 0.00033273463006 0.00021194801879 -0.00004380700310 0.00031938650194 -0.00019296846368 0.00011502663453 full gradient norm 0.00207373753 projector by dyadic product print rgeq leave out rgrad 0.00001305179761 -0.00001678823186 -0.00002321026680 0.00002894287402 -0.00055992277483 0.00002134074330 0.00001574916644 -0.00002605453165 0.00001096093459 -0.00004348372020 0.00014917355627 0.00021289055755 -0.00042942868810 -0.00010069019995 0.00012804302137 0.00098125064173 0.00031684405460 -0.00005278617482 -0.00088767429479 -0.00017344205281 0.00004943274693 -0.00013828958585 0.00025217554277 0.00003352178472 0.00005349000948 -0.00001368032758 0.00004205970189 0.00033854215255 0.00011147585276 -0.00000185191890 0.00079706023153 -0.00024598917613 -0.00010906807741 0.00011486882808 0.00000132802952 0.00001643332105 -0.00011278561911 -0.00006336722387 -0.00001308908540 0.00010734887938 -0.00009516122165 0.00010761145502 -0.00034313001153 0.00092905441527 0.00003594097511 0.00028191457135 -0.00024034503708 -0.00001543484081 -0.00000038098616 0.00012247457558 -0.00000479436615 0.00000033845445 0.00013219605482 0.00001906352891 -0.00003986889412 0.00009072029416 0.00015158965188 PES reduced grad norm 0.00215755212 tang from rgeq is 0.00022562133083 0.00089688947327 -0.00291271339709 0.00128967592002 -0.00519588985156 -0.00015150811458 -0.00000634797175 0.00151451342891 -0.00040606583025 0.00253070454939 -0.00215572438798 -0.00222708031731 -0.00232714096005 0.00627918467786 -0.00129056576748 0.02878550147450 0.02498770953811 0.00141889951555 0.01020121638755 -0.34117348343174 0.00147875499778 -0.00768657740783 -0.11879746365312 0.00078697201712 -0.02113770460291 -0.35681713115693 0.00014934153773 0.00418029882405 -0.13124779420739 -0.00103346863202 0.01983854355394 -0.37270074772953 0.00116897660194 0.00319490268825 0.07613103722594 0.00046299436522 -0.00950105608793 0.08626296120481 -0.00439858195243 0.01112883075349 0.07963330630618 -0.00189133999741 0.00853909051095 -0.14178233947511 0.00040083369379 -0.00235573502081 0.02250044751905 -0.00004978534252 0.00036322573745 -0.00260629509535 0.00023208373907 0.00140577464594 0.02277041561374 -0.00023416108235 -0.00108802317575 -0.00243728744149 -0.00079739528632 0.00026107055109 test: rgeq*tang gives -1.90987318E-19 1.62251146E-18 3.49120677E-19 -9.71970307E-20 1.30323166E-17 -6.13081455E-19 -1.85950202E-21 1.36855874E-18 2.56971433E-18 -2.3801113E-18 2.17661804E-18 -2.71201421E-18 1.60614851E-17 -6.04942328E-18 -4.03680021E-18 -1.67292183E-17 -2.75396881E-18 2.93146192E-18 -1.30071438E-17 -6.78011228E-17 -1.24833598E-17 2.1530307E-17 -1.82006205E-19 5.27616823E-18 1.02600439E-17 3.29215195E-17 -9.69832872E-19 -2.53339614E-18 5.20310502E-18 -1.09383717E-17 8.43076046E-18 -1.44957205E-16 -2.74575325E-18 -1.18675272E-17 7.93584176E-18 3.75632642E-19 1.32415271E-17 8.71692194E-18 -6.3169732E-18 5.5452203E-18 7.53319919E-18 1.29032764E-17 -3.11521777E-17 3.63585716E-17 1.15535294E-18 1.19232593E-17 -3.78623727E-18 -4.87043945E-20 -8.58891409E-19 4.00138364E-18 8.53253345E-19 -2.57688598E-18 4.97089226E-18 -1.34042964E-19 -5.86146799E-19 4.13352078E-19 1.03930943E-17 tang * gmat * told 0.919502372 tcov is -0.00107026498777 -0.00393121402563 -0.00798589165908 -0.00144531744908 -0.01074716759762 -0.12974011094874 0.45544827068468 0.31781774668128 0.11428227242088 -0.33143611362854 0.15533366198474 -0.02144269481568 -0.30054734280656 -0.65877431488651 -0.01649114317743 0.62324938419618 -1.74594513894102 0.05953380384484 -0.66986330855058 -2.09927740915283 -0.01997997732313 0.08373874295353 -0.52967321778194 0.00543970065175 0.22148418687258 -0.14165367780807 0.03439900721637 0.05204119690885 0.93332670216525 -0.02550260028341 -0.15624766998402 -0.58169111898930 0.02841770032775 -0.08307667275603 -0.00520601457372 -0.01682778447998 -0.00635709277099 0.09799979453586 -0.02219839481698 0.06158843660896 -0.06854465018473 0.17835100510332 -0.46370651244494 -0.99428447494054 0.04308677124609 0.32024257264857 -0.56250653075652 0.04917306234555 -0.01190627738017 -0.19981728056496 0.03462906359215 0.02551546291807 -0.29866075420619 -0.05313436751522 0.05823734401814 -0.24108295625791 0.12147098924470 -0.05005423755296 detK is 3.75318965E-35 dstep by linsolve dstep norm Chartesian whould be 0.0477658946 dstep norm by gmat whould be 0.17750681 dstep is -0.00003706468066 -0.00000080952322 0.00011700977044 0.00011655570789 0.00058987322326 -0.00002658563709 0.00023527693190 -0.00032981794760 0.00006604266046 -0.00030102394721 -0.00040343383808 -0.00047697198033 -0.00019441978493 0.00035299873232 -0.00089511891537 -0.00106453821192 0.00109016920634 0.00022488456301 0.00154286653993 0.01193153432135 0.00009585278300 0.00019650757922 -0.02506228663025 0.00038637731571 -0.00015514415827 0.01295374927223 -0.00005410721550 0.00026426134840 -0.00193631580314 -0.00001402428516 -0.00182875875686 0.01086461014132 0.00010902295506 -0.00104742532479 0.01024982504663 0.00005983933700 0.00120585632230 0.01094739536486 0.00014496534412 -0.00099361143732 0.01038299162466 -0.00020573461243 0.00022165883305 -0.02887935538358 0.00003589383829 -0.00006930059640 0.00402676102519 -0.00002163130175 -0.00010195318586 0.00009207975064 -0.00007143691206 0.00020836015905 0.00493604961022 -0.00001669724932 0.00013051827507 -0.00001520883807 -0.00001360029650 -0.00025538448862 dstep phi & psi is 0.01193153432135 -0.02887935538358 point nach dstep addition in Bohr/radian 2.04539759456904 2.85044480927526 1.90253907364113 2.32502356312373 2.10116232600418 2.04365845250964 1.89560440276700 -0.92049761992671 2.04226597277791 1.97927815103201 -3.03932832758659 2.55789992215071 2.01133087139365 -2.02929018746863 2.77262896244341 2.25448933321626 3.14709870467311 2.89476341608818 1.80885731594963 2.59849437663352 2.33344981777876 2.06139463286885 1.06733899854590 2.05007906489407 1.89194827810488 -1.74178219493208 1.87961492798345 2.05601123894545 0.11416256790822 2.88430158526900 2.01112159107344 0.37824509536136 2.03341707814906 1.92787060048914 -1.12111515334550 2.04936324493587 1.90450509007491 -3.20384004887518 2.04447901980699 1.96073737829258 0.95598927594609 2.53697717777763 2.07449513656748 -2.02881002683606 2.74990253538967 2.14780351976876 3.09869338631201 2.04526112713429 1.92948265912855 2.10370516828553 1.87095929060248 2.08099832120310 -0.00038190823770 2.03498199364671 1.89592577248545 0.01503094779348 2.04718430210260 1.92876330324103 ketten-point nach dstep addition phi & psi { 148.882762, -116.242253 }, Nr j in vri2 is = 9 hypo |dstep| 0.17750681 rg 0.00215755212 smallest SVD of gmat(i,j) is 0.00710469859 Product of SVD of gmat(i,i) is 1.84966975E-14 vector of singular values 2.6588831528 2.1667408382 1.6582939557 0.7945183772 0.3262776465 7.6836055081 5.3152850253 4.4192789556 4.2099986773 3.8149900432 3.7279667163 3.4018308540 3.1789288970 3.0667084690 2.9097841387 2.7948073793 2.7491477047 2.6895700127 2.3529708063 2.0770687665 1.9011191661 1.7336284599 1.5235839212 1.4524087861 1.1456723452 0.9338452908 0.8879702381 0.8802516974 0.7059494455 0.6567274843 0.6291710216 0.5612820260 0.5047398059 0.4722960521 0.4405590796 0.4170215482 0.4129631563 0.3128587008 0.2981182007 0.2670049011 0.2564725208 0.2345226630 0.2497441908 0.2480855967 0.1998710395 0.1985912646 0.1695726738 0.1559279514 0.1443222445 0.1256404253 0.1003257422 0.0859219747 0.0703602451 0.0522303211 0.0334588454 0.0244134195 0.0120923032 0.0071046986 9 1.08237750539184 1.50839003141125 109.00746012277776 1.23034915603357 120.38773428449797 1.08145719129312 108.61013274630002 -52.74062908218588 1.08072032294912 113.40428541506236 -174.14068707422422 1.35358198529749 115.24077102792354 -116.26976404993263 1.46721166961134 129.17272475117394 180.31547488564746 1.53184242189610 103.63989074810844 148.88276202287915 1.23480813678016 118.10921328922218 61.15402040012118 1.08485483214016 108.40065223216429 -99.79676937370368 0.99464911968699 117.80076753556541 6.54103337018586 1.52630626091988 115.22878014874770 21.67184775360714 1.07603769081965 110.45884971103430 -64.23516713244867 1.08447603663227 109.12010456775951 -183.56651445750848 1.08189141669099 112.34197737995272 54.77415119577888 1.34251014874082 118.85981686646340 -116.24225287198485 1.45518536553912 123.06007785936143 177.54205441608528 1.08230528995462 110.55121386811540 120.53342841631539 0.99006875486166 119.23242190236529 -0.02188173035084 1.07686580821698 108.62854587497326 0.86120987731921 1.08332299004880 110.50999781147321 smallest SVD of gmat(i,j) is 0.00710469859 Product of SVD of gmat(i,i) is 1.84966975E-14 vector of singular values 2.6588831528 2.1667408382 1.6582939557 0.7945183772 0.3262776465 7.6836055081 5.3152850253 4.4192789556 4.2099986773 3.8149900432 3.7279667163 3.4018308540 3.1789288970 3.0667084690 2.9097841387 2.7948073793 2.7491477047 2.6895700127 2.3529708063 2.0770687665 1.9011191661 1.7336284599 1.5235839212 1.4524087861 1.1456723452 0.9338452908 0.8879702381 0.8802516974 0.7059494455 0.6567274843 0.6291710216 0.5612820260 0.5047398059 0.4722960521 0.4405590796 0.4170215482 0.4129631563 0.3128587008 0.2981182007 0.2670049011 0.2564725208 0.2345226630 0.2497441908 0.2480855967 0.1998710395 0.1985912646 0.1695726738 0.1559279514 0.1443222445 0.1256404253 0.1003257422 0.0859219747 0.0703602451 0.0522303211 0.0334588454 0.0244134195 0.0120923032 0.0071046986 kette( 9) angstroem,degree in Vri2 1 ch2 1.08237751 2 cc3 1.50839003 3 cch3 109.00746 4 oc4 1.23034916 5 occ4 120.387734 6 hc5 1.08145719 7 hcc5 108.610133 8 dih5 -52.7406291 9 hc6 1.08072032 10 hcc6 113.404285 11 dih6 -174.140687 12 nc7 1.35358199 13 ncc7 115.240771 14 dih7 -116.269764 15 cn8 1.46721167 16 cnc8 129.172725 17 dih8 180.315475 18 cc9 1.53184242 19 ccn9 103.639891 20 dih9 148.882762 21 oc10 1.23480814 22 occ10 118.109213 23 dih10 61.1540204 24 hc11 1.08485483 25 hcn11 108.400652 26 dih11 -99.7967694 27 hn12 0.99464912 28 hnc12 117.800768 29 dih12 6.54103337 30 cc13 1.52630626 31 ccn13 115.22878 32 dih13 21.6718478 33 hc14 1.07603769 34 hcc14 110.45885 35 dih14 -64.2351671 36 hc15 1.08447604 37 hcc15 109.120105 38 dih15 -183.566514 39 hc16 1.08189142 40 hcc16 112.341977 41 dih16 54.7741512 42 nc17 1.34251015 43 ncc17 118.859817 44 dih17 -116.242253 45 cn18 1.45518537 46 cnc18 123.060078 47 dih18 177.542054 48 hc19 1.08230529 49 hcn19 110.551214 50 dih19 120.533428 51 hn20 0.990068755 52 hnc20 119.232422 53 dih20 -0.0218817304 54 hc21 1.07686581 55 hcn21 108.628546 56 dih21 0.861209877 57 hc22 1.08332299 58 hcn22 110.509998 Energy -492.626733 at iter 2kete( 9) iterNT= 2 Diag of Hessian 0.37847420000000 0.32936610000000 0.25580730000000 0.81154100000000 0.65398240000000 0.38078390000000 0.25806250000000 0.20298290000000 0.37986830000000 0.27403760000000 0.19383560000000 0.52420660000000 0.70590160000000 0.13309180000000 0.37868260000000 0.59991760000000 0.05884170000000 0.31238530000000 0.53300810000000 0.42772480000000 0.79404350000000 0.67805610000000 0.16924830000000 0.36399070000000 0.31701270000000 0.26745820000000 0.53013330000000 0.34240560000000 0.05704580000000 0.31814610000000 0.56087870000000 0.37735100000000 0.39550310000000 0.27400560000000 0.20703630000000 0.37039170000000 0.27293120000000 0.22052180000000 0.37728280000000 0.26280870000000 0.20794110000000 0.55374690000000 0.73568140000000 0.14916220000000 0.38705780000000 0.43814500000000 0.05561410000000 0.37364140000000 0.29774490000000 0.21017590000000 0.54877130000000 0.31966820000000 0.04302860000000 0.39381660000000 0.29324230000000 0.21801950000000 0.37143800000000 0.29867700000000 eigenvalues of H -0.00395773311 0.00212282562 0.0164326203 0.0253626766 0.0298632367 0.0580585991 0.0760220618 0.0816869028 0.0832794039 0.126632592 0.142050897 0.146338655 0.148489271 0.181762795 0.187686028 0.206823842 0.213051595 0.222231639 0.240962561 0.261582262 0.265210662 0.273289689 0.276120427 0.282344035 0.291304095 0.305538037 0.324080622 0.343934544 0.351514665 0.355613468 0.356645146 0.363578321 0.36753223 0.376273272 0.381030231 0.38196246 0.383992376 0.393560426 0.395427524 0.403780169 0.405442504 0.406801965 0.413479391 0.430937404 0.465920639 0.490243102 0.494290624 0.517003439 0.526977353 0.545166809 0.56753222 0.596581319 0.691501182 0.790083359 0.834285352 0.893153962 1.18196989 1.27373965 first 10 eigenvector componentes phi psi of H 1 -0.0573322026 0.002788569 2 0.667505757 -0.0233036513 3 -0.321954345 -0.0138331525 4 -0.0588533985 0.00318475125 5 0.0790515001 -0.0159167396 6 -0.0478496553 -0.00574957191 7 -0.255345425 -0.0067155861 8 0.0106239643 -0.0101649956 9 -0.0964242102 0.0156046814 10 -0.320578605 0.00176521473 det of Hessian -1.16625477E-36 grad -0.00000730000000 0.00004640000000 0.00002000000000 -0.00010170000000 0.00039640000000 0.00004680000000 0.00011590000000 -0.00015310000000 0.00016730000000 -0.00023210000000 0.00052420000000 -0.00009080000000 -0.00005940000000 -0.00104180000000 -0.00036720000000 0.00069090000000 0.00101700000000 0.00004440000000 -0.00244720000000 -0.00091930000000 0.00012370000000 -0.00028350000000 0.00157090000000 0.00001730000000 -0.00048340000000 0.00013030000000 0.00007520000000 0.00028130000000 0.00008830000000 -0.00025230000000 0.00048720000000 -0.00247140000000 0.00023140000000 -0.00019760000000 -0.00014470000000 0.00002340000000 -0.00005000000000 0.00054250000000 -0.00026430000000 0.00017120000000 -0.00011730000000 0.00058200000000 -0.00223010000000 0.00414570000000 0.00008710000000 0.00145450000000 -0.00111130000000 -0.00006180000000 -0.00007180000000 0.00053550000000 0.00000450000000 0.00000630000000 0.00064270000000 0.00010720000000 -0.00014010000000 0.00040220000000 0.00064330000000 -0.00007090000000 gradcont 0.00002129267102 -0.00000969347318 -0.00008154477626 -0.00034417955046 0.00031393014285 0.00025716726229 -0.00019811067950 -0.00028207347750 -0.00007836658786 0.00004960530893 -0.00003121024243 -0.00060074867796 0.00032053447154 0.00033698062199 0.00002095542106 0.00090658517153 0.00084213876278 -0.00085658408604 0.00062743523880 -0.00093528112632 -0.00056821766761 0.00047317469852 -0.00001988517436 0.00054396540139 -0.00093352838104 -0.00078472737348 0.00094521870965 -0.00014836660097 -0.00156632049146 -0.00014397194146 -0.00037442566749 -0.00210698147068 0.00031001887979 0.00038537884930 0.00103171021133 0.00006735633272 -0.00005986320765 0.00108566025281 -0.00017162954396 -0.00005633742255 0.00112554801830 0.00075107567961 -0.00057643566835 -0.00040273744540 -0.00004382048719 -0.00019361432940 -0.00007909728556 0.00006825835442 -0.00009343564943 0.00008796317686 -0.00009685173602 0.00014178269022 0.00023747635252 0.00020686294372 -0.00002968898632 0.00028727945092 -0.00019231261763 0.00009432114471 full gradient norm 0.00246625513 projector by dyadic product print rgeq leave out rgrad -0.00000234937862 -0.00000191123625 0.00000122178096 -0.00000499217195 0.00001554357569 -0.00000006019205 -0.00000035424695 -0.00000176462566 0.00000273451679 -0.00000445677193 0.00000028768884 -0.00000996830259 -0.00000545529804 -0.00001292430779 -0.00000418288378 -0.00000295519346 0.00000348830519 0.00000650213976 -0.00001414030144 0.00000475908776 -0.00000928393301 0.00000158750722 0.00000308942140 -0.00000105144133 -0.00000284830371 0.00000166919959 -0.00000016894278 0.00000090704754 0.00000755365814 -0.00001304841835 -0.00002117760269 -0.00005558212074 -0.00000119384945 0.00000144912180 0.00000134333079 0.00000120755932 -0.00001039502894 -0.00000112944115 -0.00000157564455 -0.00000044999312 -0.00000813026296 -0.00003221847363 0.00006613476620 0.00007671600106 -0.00000423042896 -0.00001532241744 -0.00001977334064 -0.00000580676505 -0.00000044276766 0.00000015004633 -0.00000847404224 -0.00000650333116 0.00000031419781 -0.00000273793691 0.00000491906430 0.00000700384479 0.00001414430668 PES reduced grad norm 0.000131674909 tang from rgeq is 0.00021964943335 0.00096516246995 -0.00301208819831 0.00116207720035 -0.00528002184693 -0.00015625306533 0.00000866264007 0.00159913423364 -0.00041044349856 0.00266753320450 -0.00218441371022 -0.00195449655117 -0.00254078750414 0.00621209321305 -0.00110715991349 0.02945355536900 0.02290681753869 0.00143829505725 0.01014143703121 -0.34408744219351 0.00135601942761 -0.00732295881197 -0.11182147955494 0.00073096508451 -0.02072679754655 -0.36004213947882 0.00016764324480 0.00348647082517 -0.13309238763550 -0.00084149571310 0.02039973085684 -0.37495938733543 0.00099985068714 0.00402950095488 0.07096424919297 0.00043313616088 -0.00988120598874 0.08045772088927 -0.00439802673033 0.01129960081274 0.07439933221062 -0.00173243165940 0.00813079076567 -0.13485140557113 0.00037363990203 -0.00236918804422 0.02252619547485 -0.00004223500436 0.00044384587854 -0.00283259022070 0.00025547649884 0.00134362577108 0.02268332974131 -0.00023083740307 -0.00112670895935 -0.00262120954978 -0.00085884755597 0.00033262971514 test: rgeq*tang gives -1.61506601E-19 -1.63980285E-19 -2.27198556E-18 -7.7580277E-19 -6.87684874E-19 -1.14660137E-18 -8.2959598E-19 8.89728702E-19 -1.38218572E-19 3.58899275E-18 -3.22811205E-18 -3.52815692E-19 3.23949074E-18 1.23208207E-17 -2.91993433E-18 -4.14879385E-17 -5.15533368E-18 2.07630275E-17 -1.6244292E-17 -1.38181249E-17 -4.08011536E-17 -9.21995363E-19 1.08647857E-17 1.45880911E-18 -4.29295621E-17 1.77066752E-16 8.34244404E-18 -3.15379483E-18 2.31380946E-18 -7.31150899E-18 -5.0432077E-18 7.84479564E-18 -1.01079155E-18 3.95011168E-18 2.43309817E-17 -2.21431949E-18 6.43341376E-18 -2.50631358E-17 -4.09702557E-18 -1.12938939E-17 -1.78583323E-17 -3.72482739E-18 2.50315177E-17 -2.3330252E-17 -5.4887735E-19 -1.91556501E-17 1.43538203E-17 -4.30292737E-19 -3.52873926E-18 -1.66357271E-18 -5.07108038E-19 4.17799001E-19 -5.31203478E-18 -6.46286139E-19 5.2007823E-19 -7.49115939E-18 -7.23027324E-18 tang * gmat * told 0.934548322 tcov is -0.00110666847793 -0.00402258477216 -0.00819877303770 -0.00155403289923 -0.01098049360240 -0.12699631248983 0.45846934072687 0.31225594420704 0.11801269629473 -0.33893688947115 0.17256312948030 -0.02332871595078 -0.31179098619628 -0.67274571064399 -0.01923779498291 0.63772700602601 -1.70051735134790 0.05166147492321 -0.76876842024111 -2.10737481932697 -0.01812203070686 0.07506873269675 -0.48724133182638 0.01018844491207 0.21690388880120 -0.13879148283883 0.03304850283587 0.05489090379191 0.94155419735422 -0.02671224432315 -0.10130666579307 -0.65712129591177 0.03100519549862 -0.08283958216603 -0.02810846367741 -0.01398806957246 -0.01365293087559 0.09451275936195 -0.02823600791519 0.06845722391337 -0.07989805923208 0.17339490530877 -0.48078149437456 -0.82830843491828 0.04427634851161 0.32520888264003 -0.60783578471617 0.04289537164873 -0.01161071803067 -0.18625572729751 0.03182708506336 0.02011033519379 -0.27309361242245 -0.04806685393264 0.04819338694131 -0.22546040028136 0.14849476962438 -0.05296609732610 detK is 4.36443958E-35 dstep by linsolve dstep norm Chartesian whould be 0.00125559169 dstep norm by gmat whould be 0.00319392189 dstep is 0.00000410584343 0.00000499554356 0.00000857344072 0.00001037926771 -0.00002781047862 0.00000399257248 -0.00001840747745 0.00002291745130 -0.00000050552389 0.00001044678381 0.00005633467601 -0.00000029817571 0.00002907259956 -0.00003584604584 0.00000140562539 0.00001829632011 0.00028402109834 0.00002087302272 -0.00004664117597 0.00005086425054 -0.00001290211100 0.00012319917650 -0.00042851765683 0.00001250796224 -0.00001515745538 0.00005362146882 0.00000322907364 0.00001625380714 -0.00004773547283 0.00001842157371 0.00003858929195 0.00003418296256 0.00001261408115 -0.00006563563193 0.00036556562396 -0.00000734077553 0.00004336045008 0.00041858518673 -0.00000102289789 0.00002479550103 0.00035723703247 0.00007212769860 -0.00018748835388 -0.00069266567098 0.00000245996498 0.00007538964941 0.00029441862787 0.00001520455682 -0.00002187379518 0.00002794517014 0.00000797921314 -0.00001727128224 0.00045904685337 0.00001741936023 -0.00001407189780 0.00003555558517 -0.00001194880337 0.00006892139488 dstep phi & psi is 0.00005086425054 -0.00069266567098 point nach dstep addition in Bohr/radian 2.04540170041247 2.85044980481883 1.90254764708185 2.32503394239143 2.10113451552555 2.04366244508212 1.89558599528955 -0.92047470247541 2.04226546725403 1.97928859781582 -3.03927199291058 2.55789962397500 2.01135994399321 -2.02932603351448 2.77263036806879 2.25450762953637 3.14738272577146 2.89478428911091 1.80881067477366 2.59854524088406 2.33343691566776 2.06151783204535 1.06691048088907 2.05009157285631 1.89193312064950 -1.74172857346327 1.87961815705708 2.05602749275258 0.11411483243539 2.88432000684271 2.01116018036539 0.37827927832392 2.03342969223020 1.92780496485722 -1.12074958772155 2.04935590416034 1.90454845052499 -3.20342146368844 2.04447799690909 1.96076217379360 0.95634651297856 2.53704930547624 2.07430764821359 -2.02950269250705 2.74990499535466 2.14787890941817 3.09898780493988 2.04527633169112 1.92946078533337 2.10373311345566 1.87096726981562 2.08098104992086 0.00007713861568 2.03499941300695 1.89591170058765 0.01506650337866 2.04717235329923 1.92883222463590 ketten-point nach dstep addition phi & psi { 148.885676, -116.28194 }, Nr j in vri2 is = 9 hypo |dstep| 0.00319392189 rg 0.000131674909 smallest SVD of gmat(i,j) is 0.00710399524 Product of SVD of gmat(i,i) is 1.84755451E-14 vector of singular values 2.6588662661 2.1667426252 1.6583075751 0.7945103001 0.3262747608 7.6839627764 5.3148682022 4.4192800725 4.2099420657 3.8149667567 3.7278948979 3.4018382591 3.1789113733 3.0667219332 2.9098025773 2.7947778253 2.7490697226 2.6894689348 2.3529384161 2.0770825206 1.9011262958 1.7336129517 1.5236441223 1.4523128781 1.1456539640 0.9338789825 0.8880249853 0.8802180679 0.7059543831 0.6567322649 0.6291504156 0.5612793343 0.5047430719 0.4722802371 0.4405640001 0.4170156871 0.4129583875 0.3128687742 0.2981253419 0.2670074091 0.2564679958 0.2345187289 0.2497508053 0.2480877843 0.1998666141 0.1985793007 0.1695671534 0.1559322458 0.1442612916 0.1256243334 0.1003305517 0.0859097290 0.0703467636 0.0522333735 0.0334561639 0.0244118345 0.0120936958 0.0071039952 9 1.08237967811004 1.50839267493835 109.00795134475096 1.23035464850404 120.38614086143438 1.08145930407093 108.60907807552228 -52.73931600893901 1.08072005543747 113.40488397168880 -174.13745933502372 1.35358182750974 115.24243676519062 -116.27181787708761 1.46721241343607 129.17377305310509 180.33174809600129 1.53185346742110 103.63721840555316 148.88567632978555 1.23480130927887 118.11627208212985 61.12946814674795 1.08486145106697 108.39978377393587 -99.79369708982546 0.99465082843872 117.80169881012252 6.53829832903828 1.52631600919428 115.23099115232800 21.67380629310832 1.07604436590215 110.45508906631017 -64.21422176489855 1.08447215206219 109.12258893856587 -183.54253129275617 1.08189087539688 112.34339805752346 54.79461937018387 1.34254831706501 118.84907457499486 -116.28193969185315 1.45518666729618 123.06439736812523 177.55892336100266 1.08231333585744 110.54996059195972 120.53502955663450 0.99007297727829 119.23143233077870 0.00441971714996 1.07687502614298 108.62773961461338 0.86324706230361 1.08331666701605 110.51394671654842 smallest SVD of gmat(i,j) is 0.00710399524 Product of SVD of gmat(i,i) is 1.84755451E-14 vector of singular values 2.6588662661 2.1667426252 1.6583075751 0.7945103001 0.3262747608 7.6839627764 5.3148682022 4.4192800725 4.2099420657 3.8149667567 3.7278948979 3.4018382591 3.1789113733 3.0667219332 2.9098025773 2.7947778253 2.7490697226 2.6894689348 2.3529384161 2.0770825206 1.9011262958 1.7336129517 1.5236441223 1.4523128781 1.1456539640 0.9338789825 0.8880249853 0.8802180679 0.7059543831 0.6567322649 0.6291504156 0.5612793343 0.5047430719 0.4722802371 0.4405640001 0.4170156871 0.4129583875 0.3128687742 0.2981253419 0.2670074091 0.2564679958 0.2345187289 0.2497508053 0.2480877843 0.1998666141 0.1985793007 0.1695671534 0.1559322458 0.1442612916 0.1256243334 0.1003305517 0.0859097290 0.0703467636 0.0522333735 0.0334561639 0.0244118345 0.0120936958 0.0071039952 kette( 9) angstroem,degree in Vri2 1 ch2 1.08237968 2 cc3 1.50839267 3 cch3 109.007951 4 oc4 1.23035465 5 occ4 120.386141 6 hc5 1.0814593 7 hcc5 108.609078 8 dih5 -52.739316 9 hc6 1.08072006 10 hcc6 113.404884 11 dih6 -174.137459 12 nc7 1.35358183 13 ncc7 115.242437 14 dih7 -116.271818 15 cn8 1.46721241 16 cnc8 129.173773 17 dih8 180.331748 18 cc9 1.53185347 19 ccn9 103.637218 20 dih9 148.885676 21 oc10 1.23480131 22 occ10 118.116272 23 dih10 61.1294681 24 hc11 1.08486145 25 hcn11 108.399784 26 dih11 -99.7936971 27 hn12 0.994650828 28 hnc12 117.801699 29 dih12 6.53829833 30 cc13 1.52631601 31 ccn13 115.230991 32 dih13 21.6738063 33 hc14 1.07604437 34 hcc14 110.455089 35 dih14 -64.2142218 36 hc15 1.08447215 37 hcc15 109.122589 38 dih15 -183.542531 39 hc16 1.08189088 40 hcc16 112.343398 41 dih16 54.7946194 42 nc17 1.34254832 43 ncc17 118.849075 44 dih17 -116.28194 45 cn18 1.45518667 46 cnc18 123.064397 47 dih18 177.558923 48 hc19 1.08231334 49 hcn19 110.549961 50 dih19 120.53503 51 hn20 0.990072977 52 hnc20 119.231432 53 dih20 0.00441971715 54 hc21 1.07687503 55 hcn21 108.62774 56 dih21 0.863247062 57 hc22 1.08331667 58 hcn22 110.513947 Energy -492.626735 at iter 2kete( 9) iterNT= 3 Diag of Hessian 0.37846980000000 0.32936070000000 0.25581040000000 0.81151520000000 0.65399360000000 0.38077880000000 0.25806710000000 0.20299010000000 0.37986920000000 0.27403180000000 0.19383290000000 0.52420110000000 0.70587310000000 0.13311010000000 0.37868850000000 0.59993270000000 0.05886440000000 0.31239290000000 0.53326320000000 0.42785550000000 0.79404790000000 0.67792800000000 0.16924160000000 0.36397580000000 0.31700900000000 0.26744790000000 0.53012650000000 0.34242180000000 0.05704670000000 0.31812420000000 0.56089980000000 0.37745180000000 0.39549070000000 0.27402790000000 0.20706480000000 0.37040150000000 0.27291380000000 0.22051850000000 0.37728160000000 0.26279540000000 0.20793840000000 0.55361110000000 0.73594620000000 0.14922150000000 0.38705000000000 0.43805270000000 0.05560710000000 0.37362280000000 0.29775980000000 0.21019210000000 0.54875880000000 0.31970220000000 0.04304140000000 0.39379440000000 0.29325310000000 0.21802360000000 0.37145200000000 0.29865760000000 eigenvalues of H -0.00394378105 0.00214809384 0.0164433077 0.0253704009 0.0298657116 0.0580610001 0.0760224178 0.0817076087 0.0832885862 0.126646186 0.142051399 0.146342019 0.148492097 0.181760251 0.18768715 0.206813605 0.213057687 0.222229048 0.240948904 0.26158494 0.265217035 0.273298026 0.276134745 0.282343263 0.291303973 0.305568821 0.324100615 0.34395753 0.351510354 0.355611595 0.356643681 0.363588677 0.36753281 0.376277015 0.381017679 0.381958253 0.38399416 0.393548807 0.395426315 0.403785053 0.40543785 0.406801914 0.413479785 0.430924999 0.465878008 0.490247424 0.494282485 0.517017133 0.526976603 0.545147279 0.567534955 0.596554815 0.691549956 0.790116174 0.834271078 0.893330493 1.18197764 1.27387747 first 10 eigenvector componentes phi psi of H 1 -0.0573694756 0.00278861934 2 0.667865783 -0.0232996385 3 -0.322149767 -0.0138458893 4 -0.0588916017 0.00320000709 5 0.0790714519 -0.0158973254 6 -0.0478858929 -0.00576076135 7 -0.255447928 -0.0067132579 8 0.0106530511 -0.0101778324 9 -0.096474901 0.0156150115 10 -0.32081891 0.00178170222 det of Hessian -1.17835748E-36 grad -0.00000500000000 0.00004910000000 0.00001910000000 -0.00009820000000 0.00038670000000 0.00004760000000 0.00011800000000 -0.00015370000000 0.00016710000000 -0.00023110000000 0.00053180000000 -0.00008210000000 -0.00005460000000 -0.00104440000000 -0.00036850000000 0.00070270000000 0.00102920000000 0.00003850000000 -0.00246860000000 -0.00093800000000 0.00013480000000 -0.00028920000000 0.00159120000000 0.00001860000000 -0.00048780000000 0.00013060000000 0.00007650000000 0.00028460000000 0.00008200000000 -0.00024310000000 0.00051590000000 -0.00245250000000 0.00023600000000 -0.00020220000000 -0.00014840000000 0.00002260000000 -0.00004040000000 0.00055180000000 -0.00026670000000 0.00017410000000 -0.00011070000000 0.00062290000000 -0.00232950000000 0.00413260000000 0.00009260000000 0.00149180000000 -0.00110800000000 -0.00005690000000 -0.00007240000000 0.00054350000000 0.00001310000000 0.00001270000000 0.00065210000000 0.00011150000000 -0.00014720000000 0.00040130000000 0.00063890000000 -0.00005480000000 gradcont 0.00002390077186 -0.00000280212828 -0.00008223441420 -0.00033572977402 0.00030489119297 0.00026007545676 -0.00019737839888 -0.00027756456587 -0.00007828796138 0.00005229022056 -0.00002406284308 -0.00057860577251 0.00032218058226 0.00033792250658 0.00002924063852 0.00089850364837 0.00085466928849 -0.00085452949599 0.00059071840095 -0.00092094800612 -0.00061618355637 0.00052160236969 -0.00000398204576 0.00055313549435 -0.00095535986936 -0.00080751975209 0.00094007999098 -0.00015740340679 -0.00157738456992 -0.00016750779061 -0.00035986206694 -0.00211281052803 0.00033325895836 0.00037252381795 0.00103204607192 0.00005383349971 -0.00005641312058 0.00110080575930 -0.00018486916124 -0.00005238937451 0.00111646822813 0.00082843494390 -0.00062676946833 -0.00046174278861 -0.00003777026562 -0.00021308031950 -0.00007552165985 0.00007347874528 -0.00010521385524 0.00011488460478 -0.00011014975388 0.00015811879749 0.00030650114430 0.00023072878812 -0.00003413966555 0.00033723699078 -0.00021189630593 0.00011258576289 full gradient norm 0.00250131748 projector by dyadic product print rgeq leave out rgrad 0.00000002358289 0.00000007676011 0.00000004503043 -0.00000006690672 0.00000023057173 0.00000004918957 0.00000003241566 -0.00000013426797 0.00000010917577 -0.00000010180072 0.00000016634901 -0.00000007701735 0.00000013973076 -0.00000036089458 -0.00000013279282 -0.00000138112560 0.00000075132423 0.00000004360687 0.00000031776174 -0.00000032227018 -0.00000014382995 0.00000008908347 0.00000028326793 -0.00000002190208 -0.00000016600601 0.00000007345845 0.00000002028123 0.00000007465893 0.00000006363085 -0.00000032236498 0.00000003000565 -0.00000107816487 -0.00000002178217 -0.00000021732256 -0.00000020430485 0.00000008049051 -0.00000021133691 0.00000015863096 -0.00000010365302 -0.00000007974457 0.00000007866400 -0.00000037073192 0.00000057632437 0.00000364793476 -0.00000007644291 0.00000031556369 -0.00000038658702 -0.00000008154528 0.00000000888436 0.00000026014027 -0.00000006525170 -0.00000029202471 0.00000024681372 -0.00000005818548 -0.00000004366682 0.00000027950406 0.00000047190592 PES reduced grad norm 4.37734189E-06 tang from rgeq is 0.00022169739073 0.00096365775998 -0.00301979908896 0.00115525600993 -0.00528254062815 -0.00015638317137 0.00000882663287 0.00160385394810 -0.00041396864767 0.00267496885978 -0.00218798771963 -0.00193605664591 -0.00253150664969 0.00623985680214 -0.00108217483632 0.02944166555081 0.02285938025144 0.00142372647792 0.01014689926849 -0.34448221249878 0.00134745845708 -0.00731719978506 -0.11092847121579 0.00071712027042 -0.02073963343240 -0.36046858731783 0.00016746305476 0.00345153595872 -0.13312063747499 -0.00083796391135 0.02043585672545 -0.37535351381580 0.00099788819127 0.00406091243975 0.07063551255371 0.00043020350748 -0.00990799492556 0.08010032779238 -0.00440174917088 0.01132255964120 0.07406128365647 -0.00172017631734 0.00810432268957 -0.13384865359414 0.00037160674939 -0.00236901932150 0.02242260609949 -0.00004165162719 0.00044902189479 -0.00283990928319 0.00025790765886 0.00133598748635 0.02254798321571 -0.00023021316151 -0.00113011132334 -0.00262511853458 -0.00086287625057 0.00033689323530 test: rgeq*tang gives -1.07696434E-19 -1.65982723E-18 -9.65824355E-19 9.13180926E-19 2.10530039E-18 -2.60714094E-19 -3.42350865E-18 1.75073108E-18 -1.29885141E-18 1.59139293E-18 -3.50426464E-18 -3.52241298E-18 6.56675527E-19 2.31948189E-17 5.23487537E-18 -1.29013706E-18 -1.98629756E-17 3.92262281E-17 4.22362391E-18 1.43706022E-17 -1.82095143E-17 1.26529782E-17 -1.66233392E-17 -1.46078243E-17 5.43033352E-17 1.42529811E-16 -1.84247632E-17 -9.54378491E-18 6.9551265E-18 7.74333698E-19 -1.51869169E-17 -1.34168001E-16 -2.48446675E-18 1.15012781E-17 -7.85068517E-18 -3.10937192E-18 4.38258817E-18 -1.42102879E-17 2.59006793E-19 -1.80257412E-17 1.86456924E-17 -7.23535544E-18 7.3373382E-17 -3.96292835E-17 -2.26666017E-18 -2.44868755E-17 1.68025926E-17 2.66561269E-18 -8.21621959E-19 -6.84741435E-18 -1.40964811E-18 7.12015895E-18 -9.49137475E-18 -2.93920433E-19 3.13063377E-18 -3.61513662E-18 -5.9207603E-18 tang * gmat * told 0.936567736 tcov is -0.00110897373884 -0.00403187712753 -0.00821569125443 -0.00156072805125 -0.01099429460134 -0.12650559004589 0.45839698339955 0.31090025811345 0.11859220481490 -0.33978334622220 0.17508533396033 -0.02409591227993 -0.31397103646153 -0.67443020772353 -0.02016725222903 0.64072557057430 -1.69239263558238 0.05041570951852 -0.78741780764145 -2.11049134917530 -0.01792758752863 0.07377298498438 -0.48113865866972 0.01087975583441 0.21632123914861 -0.13815947260575 0.03300049713085 0.05557368896665 0.94311363096137 -0.02685579203518 -0.09397367447754 -0.66559568945460 0.03133420665635 -0.08298381861600 -0.03000215398855 -0.01358400074569 -0.01436166847230 0.09524394858647 -0.02900437215214 0.06922127782647 -0.08028263488579 0.17321632311926 -0.48537289788847 -0.80459146306530 0.04446055840518 0.32741625455715 -0.61490400479240 0.04200891649740 -0.01144041357925 -0.18389385098901 0.03151636108122 0.01939950455041 -0.26969908107710 -0.04747936226559 0.04692972267251 -0.22337872769466 0.15222811486618 -0.05351413989169 detK is 4.39780117E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 9 |rgnorm| 4.37734189E-06 pred-step length 0.351111 pred-step by tangent would be 0.00007784039256 0.00033835083976 -0.00106028467792 0.00040562309290 -0.00185475812249 -0.00005490785168 0.00000309912789 0.00056313076357 -0.00014534894585 0.00093921099133 -0.00076822655623 -0.00067977078500 -0.00088883983128 0.00219088236166 -0.00037996348896 0.01033729263321 0.00802617985946 0.00049988602739 0.00356268794906 -0.12095149411266 0.00047310748632 -0.00256914933373 -0.03894820645705 0.00025178881527 -0.00728191343408 -0.12656448616175 0.00005879812062 0.00121187224200 -0.04674012014448 -0.00029421834688 0.00717525409073 -0.13179074758938 0.00035036952073 0.00142583102763 0.02480090544825 0.00015104918372 -0.00347880600631 0.02812410619151 -0.00154550255314 0.00397547523818 0.02600373136591 -0.00060397282696 0.00284551684386 -0.04699573461209 0.00013047521738 -0.00083178874299 0.00787282365020 -0.00001462434448 0.00015765652650 -0.00099712338833 0.00009055421601 0.00046907990232 0.00791684493485 -0.00008083037335 -0.00039679451685 -0.00092170799380 -0.00030296534321 0.00011828692074 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0978941096 Ag is ... 0.00001122246259 0.00004878740158 -0.00015288677549 0.00005851758357 -0.00026746633799 -0.00000791669427 0.00000043634590 0.00008122046851 -0.00002096242726 0.00013542775992 -0.00011074727878 -0.00009807348744 -0.00012818930131 0.00031590639697 -0.00005485220925 0.00149078529681 0.00115783038330 0.00007213701401 0.00051369672560 -0.01744130628902 0.00006823936061 -0.00037045225778 -0.00561947688413 0.00003635824656 -0.00105007620541 -0.01825069297170 0.00000848697651 0.00017482240714 -0.00674031350527 -0.00004243720850 0.00103465996729 -0.01900444343770 0.00005052880902 0.00020555073359 0.00357736539967 0.00002178137767 -0.00050155624851 0.00405663007108 -0.00022285184842 0.00057321926824 0.00375079267981 -0.00008709729394 0.00041031438570 -0.00678050075234 0.00001883289429 -0.00011994134328 0.00113564356765 -0.00000210940100 0.00002271996348 -0.00014377023002 0.00001305223952 0.00006767542650 0.00114237525097 -0.00001164964967 -0.00005721353847 -0.00013289735145 -0.00004369047868 0.00001705521992 tang*gmat*Ag 0.0506336544 pred-step length set to 0.351111 pred-step by Branin used 0.00007782037205 0.00033830843394 -0.00106016889422 0.00040578082482 -0.00185470254623 -0.00005489705034 0.00000302577089 0.00056321034969 -0.00014536059939 0.00093910214289 -0.00076795929341 -0.00068007491425 -0.00088890820925 0.00219060238844 -0.00038036387279 0.01033761222690 0.00802878962699 0.00050022258715 0.00356214779076 -0.12094394916072 0.00047319493296 -0.00256884193702 -0.03896736375828 0.00025212044619 -0.00728158551299 -0.12655651167065 0.00005885158132 0.00121227802381 -0.04673962605783 -0.00029427403559 0.00717468407522 -0.13178327373359 0.00035038394531 0.00142535868941 0.02480666825393 0.00015103948008 -0.00347796159395 0.02813005247148 -0.00154533050331 0.00397489734355 0.02600927199273 -0.00060396225580 0.00284525948815 -0.04701829809568 0.00013059369359 -0.00083171406338 0.00787493870210 -0.00001462730390 0.00015754795326 -0.00099695166762 0.00009050866757 0.00046928442204 0.00792161848353 -0.00008078263259 -0.00039673813264 -0.00092155543001 -0.00030296463719 0.00011826669496 along NT |Ag| = 0.0506336574 at node 9 ketten-point nach predictor phi & psi is { 141.956098, -118.97589 }, smallest SVD of gmat(i,j) is 0.007252988 Product of SVD of gmat(i,i) is 1.77463168E-14 vector of singular values 2.6571190751 2.1667767237 1.6599523658 0.7936441174 0.3260379741 7.8046621917 5.3093239470 4.4151205076 4.2092215092 3.8162188687 3.7242110084 3.4032257216 3.1806001619 3.0695188932 2.9045671588 2.7961414714 2.7466776390 2.6935968256 2.3476183399 2.0832632018 1.9106970914 1.7376940010 1.5076460784 1.4567233980 1.1435085356 0.9351800263 0.8905054073 0.8769634287 0.7055061137 0.6568540335 0.6316668085 0.5626418786 0.5040073812 0.4742783825 0.4356433153 0.4186517066 0.4121395886 0.3141873210 0.2976573689 0.2681142444 0.2566821277 0.2348137885 0.2500890953 0.2485101183 0.2000924315 0.1994399814 0.1695599557 0.1538187876 0.1297287569 0.1368015540 0.1006562232 0.0850959240 0.0699337523 0.0512519882 0.0329986843 0.0233486266 0.0072529880 0.0125191564 10 1.08242085886648 1.50857170000406 108.94720814107069 1.23056937841185 120.27987423246003 1.08143025381070 108.60925143942525 -52.70704643267378 1.08064313394144 113.45869056142504 -174.18146016171505 1.35322194745946 115.19150607603174 -116.14630560466645 1.46701113359646 129.76607460853734 180.79176385978988 1.53211817374395 103.84131444154643 141.95609843155253 1.23505171318687 117.96908827976200 58.89680264735242 1.08499486742589 107.98257965264628 -107.04485113462212 0.99468197134607 117.87115722502152 3.86031499916007 1.52616028612245 115.64207027236195 14.12318083926652 1.07622978105159 110.53675610413829 -62.79290435915719 1.08455207869166 108.92331641638019 -181.93079799617394 1.08107312192948 112.57114290107091 56.28484089511879 1.34222871408830 119.01209593654839 -118.97588975349205 1.45525577448427 123.01674366216302 178.01012411605211 1.08230559542362 110.55898742482238 120.47790843325912 0.99012087238978 119.25832034776124 0.45829502668480 1.07683227782619 108.60500819386533 0.81044582516791 1.08315634507713 110.52072289907933 smallest SVD of gmat(i,j) is 0.007252988 Product of SVD of gmat(i,i) is 1.77463168E-14 vector of singular values 2.6571190751 2.1667767237 1.6599523658 0.7936441174 0.3260379741 7.8046621917 5.3093239470 4.4151205076 4.2092215092 3.8162188687 3.7242110084 3.4032257216 3.1806001619 3.0695188932 2.9045671588 2.7961414714 2.7466776390 2.6935968256 2.3476183399 2.0832632018 1.9106970914 1.7376940010 1.5076460784 1.4567233980 1.1435085356 0.9351800263 0.8905054073 0.8769634287 0.7055061137 0.6568540335 0.6316668085 0.5626418786 0.5040073812 0.4742783825 0.4356433153 0.4186517066 0.4121395886 0.3141873210 0.2976573689 0.2681142444 0.2566821277 0.2348137885 0.2500890953 0.2485101183 0.2000924315 0.1994399814 0.1695599557 0.1538187876 0.1297287569 0.1368015540 0.1006562232 0.0850959240 0.0699337523 0.0512519882 0.0329986843 0.0233486266 0.0072529880 0.0125191564 kette( 10) angstroem,degree in Vri2 1 ch2 1.08242086 2 cc3 1.5085717 3 cch3 108.947208 4 oc4 1.23056938 5 occ4 120.279874 6 hc5 1.08143025 7 hcc5 108.609251 8 dih5 -52.7070464 9 hc6 1.08064313 10 hcc6 113.458691 11 dih6 -174.18146 12 nc7 1.35322195 13 ncc7 115.191506 14 dih7 -116.146306 15 cn8 1.46701113 16 cnc8 129.766075 17 dih8 180.791764 18 cc9 1.53211817 19 ccn9 103.841314 20 dih9 141.956098 21 oc10 1.23505171 22 occ10 117.969088 23 dih10 58.8968026 24 hc11 1.08499487 25 hcn11 107.98258 26 dih11 -107.044851 27 hn12 0.994681971 28 hnc12 117.871157 29 dih12 3.860315 30 cc13 1.52616029 31 ccn13 115.64207 32 dih13 14.1231808 33 hc14 1.07622978 34 hcc14 110.536756 35 dih14 -62.7929044 36 hc15 1.08455208 37 hcc15 108.923316 38 dih15 -181.930798 39 hc16 1.08107312 40 hcc16 112.571143 41 dih16 56.2848409 42 nc17 1.34222871 43 ncc17 119.012096 44 dih17 -118.97589 45 cn18 1.45525577 46 cnc18 123.016744 47 dih18 178.010124 48 hc19 1.0823056 49 hcn19 110.558987 50 dih19 120.477908 51 hn20 0.990120872 52 hnc20 119.25832 53 dih20 0.458295027 54 hc21 1.07683228 55 hcn21 108.605008 56 dih21 0.810445825 57 hc22 1.08315635 58 hcn22 110.520723 Energy -492.626589 at iter 2kete( 10) iterNT= 1 Diag of Hessian 0.37837080000000 0.32924060000000 0.25577350000000 0.80985050000000 0.65391640000000 0.38083480000000 0.25821920000000 0.20307000000000 0.38004050000000 0.27404460000000 0.19351470000000 0.52488860000000 0.70668450000000 0.13243010000000 0.37872380000000 0.60078540000000 0.05807630000000 0.31160710000000 0.53818860000000 0.42067590000000 0.79241280000000 0.68153760000000 0.17246650000000 0.36342290000000 0.31871430000000 0.26974180000000 0.53009330000000 0.34205580000000 0.05852140000000 0.31818090000000 0.56779360000000 0.36392970000000 0.39461700000000 0.27233060000000 0.20507950000000 0.37004980000000 0.27398450000000 0.22195700000000 0.37959840000000 0.26427110000000 0.20685010000000 0.55449500000000 0.73205390000000 0.14838190000000 0.38696480000000 0.43874210000000 0.05577800000000 0.37363920000000 0.29770350000000 0.21006090000000 0.54853900000000 0.31961370000000 0.04307820000000 0.39389490000000 0.29332490000000 0.21813280000000 0.37183710000000 0.29843870000000 eigenvalues of H -0.00416413895 0.00261087939 0.0170990519 0.025277631 0.0300804419 0.0583149156 0.0761279596 0.0828401354 0.084755543 0.126928245 0.142383737 0.145317424 0.14887235 0.181676771 0.186413561 0.206922491 0.213068659 0.222510296 0.24106336 0.261696257 0.265018853 0.274362214 0.276332196 0.282368265 0.289710911 0.306028286 0.325667209 0.344016068 0.35209335 0.355992991 0.35658656 0.363142482 0.367330099 0.376658817 0.381087346 0.382054113 0.383595807 0.393691257 0.395321439 0.404063438 0.405510305 0.406797441 0.413534624 0.430896086 0.466048497 0.490142422 0.494245966 0.519108167 0.527300723 0.545062826 0.565450612 0.596556159 0.693109775 0.789756479 0.833664098 0.887954718 1.18221087 1.26895606 first 10 eigenvector componentes phi psi of H 1 0.0590814639 0.00196294163 2 -0.683879906 -0.0210376566 3 0.330709986 -0.0119508313 4 0.0601879478 -4.05917064E-05 5 -0.0785421824 -0.0194226166 6 0.049257085 -0.0051974538 7 0.256808721 -0.00470573428 8 -0.0120781414 -0.00931610034 9 0.0986847759 0.0134483036 10 0.334066181 0.00202674266 det of Hessian -1.62934053E-36 grad 0.00000840000000 0.00001570000000 -0.00001080000000 -0.00002460000000 -0.00037700000000 0.00005000000000 0.00008680000000 -0.00011990000000 0.00011610000000 -0.00018240000000 0.00046900000000 0.00016010000000 -0.00053350000000 -0.00077630000000 -0.00006950000000 0.00171500000000 0.00093140000000 -0.00004400000000 -0.00244880000000 -0.00073160000000 0.00013590000000 -0.00033780000000 0.00118930000000 0.00003930000000 -0.00026340000000 0.00006390000000 0.00008990000000 0.00065190000000 0.00014250000000 -0.00015340000000 0.00125100000000 -0.00182500000000 0.00003530000000 0.00001360000000 -0.00010700000000 0.00003500000000 -0.00016820000000 0.00030630000000 -0.00020430000000 0.00025230000000 -0.00015720000000 0.00045840000000 -0.00170400000000 0.00349230000000 0.00008710000000 0.00117610000000 -0.00092660000000 -0.00005460000000 -0.00004680000000 0.00045120000000 -0.00000150000000 0.00000470000000 0.00051750000000 0.00008480000000 -0.00012580000000 0.00033800000000 0.00054770000000 -0.00003040000000 gradcont -0.00003954559479 0.00018607270283 0.00004010707313 0.00005565194102 -0.00028492582452 0.00027866145285 -0.00023016741220 0.00002921439460 -0.00024132532707 0.00025302417993 0.00006553635982 -0.00032180502115 0.00007438674157 0.00001125279245 0.00028949893466 0.00076925685492 0.00055421371238 -0.00072467285375 0.00045480593642 -0.00064995558185 -0.00036197871284 0.00032589880881 0.00024455054074 0.00022286955919 -0.00051519308609 -0.00036889912268 0.00089114745344 0.00008074324771 -0.00090648083777 0.00000100234386 -0.00045847945321 -0.00136657073853 0.00004370469030 0.00032931739807 0.00077363809713 -0.00007307119467 -0.00005159772267 0.00061241586135 0.00003984197857 -0.00005820525691 0.00069264511794 0.00059499833623 -0.00036420872430 -0.00011444618364 -0.00003587271569 -0.00010930771556 0.00001270554485 0.00005625527997 -0.00006190744020 0.00006846714641 -0.00005843628223 0.00008497360097 0.00024070675671 0.00016038140743 -0.00003358859338 0.00022613126936 -0.00015893229966 0.00007617855486 full gradient norm 0.00195875747 projector by dyadic product print rgeq leave out rgrad 0.00001168600517 -0.00001636687808 -0.00002326415756 0.00003959041141 -0.00062979577733 0.00001889626137 0.00000963553368 -0.00001945022115 0.00000686865560 -0.00003130041727 0.00012125000420 0.00021375253275 -0.00049769387466 -0.00009337747647 0.00017145482766 0.00125444937832 0.00025867542356 -0.00006915493616 -0.00083384176761 -0.00011825013774 0.00004763110240 -0.00014857142620 0.00014865615462 0.00002711911875 0.00005556912290 -0.00002147947926 0.00003987340399 0.00046578746559 0.00008890412251 0.00000540469831 0.00091356126181 -0.00022148613046 -0.00011908558791 0.00014572007009 -0.00001006284737 0.00002026963198 -0.00014191195861 -0.00005453736124 -0.00002991510474 0.00013836626889 -0.00008473792039 0.00005070873741 -0.00017986015198 0.00079148702346 0.00002647887007 0.00020049639496 -0.00020209251444 -0.00001743414838 0.00000056379871 0.00009585819914 -0.00001011159977 -0.00000379828924 0.00009111250107 0.00001182802304 -0.00002954271051 0.00007568613871 0.00013009406662 PES reduced grad norm 0.00226575401 tang from rgeq is 0.00023653425528 0.00029842896312 -0.00290357007857 0.00121315512038 -0.00375710106387 -0.00019915300777 0.00050423762628 0.00096005896027 -0.00040895180730 0.00198872536833 -0.00293111150206 -0.00160364201669 -0.00085685451541 0.00882057089276 -0.00321285482587 0.01719557144236 0.02727829639741 0.00172446548173 0.01850889544748 -0.32434737763275 0.00081817053823 -0.00526776882438 -0.14271807418277 0.00113715580856 -0.02258983652058 -0.33771474405456 -0.00045330202656 0.00256592313755 -0.14173237496829 -0.00008600077029 0.01393085770946 -0.35997843973973 0.00175226294050 0.00018181935440 0.09486712232213 0.00042286698258 -0.00632598432284 0.10616192998643 -0.00422561238950 0.00897567238394 0.09841373132467 -0.00124147461130 0.00702462183980 -0.17538065959864 0.00027670131913 -0.00260545076049 0.03403527650911 -0.00001993946289 0.00040415391798 -0.00299466468828 0.00013552589039 0.00155586484138 0.03461981324136 -0.00024987063314 -0.00100375446104 -0.00279999523120 -0.00090206623917 0.00034338022664 test: rgeq*tang gives -2.11369462E-20 -5.67174585E-19 8.74396082E-20 4.80320621E-19 -2.82882535E-18 -1.00617257E-18 -1.28904518E-18 -1.62168759E-20 -1.93437179E-18 6.81087281E-19 2.33767859E-18 -6.82920314E-20 -1.66862844E-18 6.95009062E-18 5.96231786E-18 -1.36182781E-17 -7.97357112E-18 3.03695325E-17 -2.24877718E-17 2.74305797E-17 -2.90845703E-17 -1.23023065E-17 2.92913522E-17 -2.28374641E-19 -7.11293932E-18 1.35568404E-16 -9.29378446E-18 -3.58993739E-18 -6.2282862E-18 6.17393051E-18 3.99711878E-17 -6.56624441E-17 -8.43102185E-19 1.0379052E-17 7.41798699E-18 -6.04128052E-18 -2.05390931E-18 1.1571356E-17 -5.23600365E-18 -4.45135666E-18 -8.96974556E-18 -2.65163664E-18 -1.57971645E-19 -1.53304493E-17 -1.33153579E-18 -1.0565042E-17 7.36918664E-19 -1.27351404E-18 -6.39001655E-18 9.24959978E-19 2.89711738E-18 3.31528696E-18 -1.263257E-17 -1.23539755E-18 3.04931861E-20 -7.7588218E-19 -1.00606338E-17 tang * gmat * told 0.957016096 tcov is -0.00107118867835 -0.00356718245404 -0.00737458530671 -0.00107990709313 -0.00842984560674 -0.15205010846413 0.44819599248617 0.41191086809647 0.07399847696020 -0.26332633356583 0.01648154862838 0.04697018438770 -0.04048166539869 -0.57880402328701 0.04778662791483 0.23165961603652 -2.16168973688348 0.14979713643213 0.60744832315529 -1.78305700639143 -0.02569892382880 0.17106511568034 -0.74674536809916 -0.03363871165385 0.22732185528115 -0.19438794951852 0.03627352672109 0.04444249233288 0.81391642791796 -0.03823849679207 -0.51108474482663 -0.28218474904282 0.01517179186234 -0.10590133890842 0.07075123141936 -0.03651095887502 0.01840601814651 0.07506294623504 0.00816701525840 0.03501701031458 -0.05875469654851 0.19601370895728 -0.24064067184454 -1.88591547179615 0.04594554973851 0.23197740730832 -0.02075859049671 0.09236395610767 -0.03763950864735 -0.27539086002714 0.04547978337034 0.06374488617021 -0.38136507393098 -0.07648525746804 0.12201226566829 -0.27685651294232 -0.06868026693450 0.01082543119214 detK is 4.53674696E-35 dstep by linsolve dstep norm Chartesian whould be 0.0378462489 dstep norm by gmat whould be 0.122213501 dstep is -0.00003765067094 -0.00000199635795 0.00016898712786 -0.00002085634557 0.00066527833165 -0.00002171692940 0.00021652473646 -0.00030291896389 0.00007167694754 -0.00028823270423 -0.00027151049176 -0.00017223129645 -0.00013957355113 0.00017587117319 -0.00068526645539 -0.00164226025121 -0.00036854625944 0.00014076045964 0.00116009139752 0.01746710243159 -0.00006707586483 0.00074486471321 -0.01207556854663 0.00024993136249 0.00058178340703 0.01872206525127 -0.00005965107290 -0.00050434965858 0.00193739202414 0.00012734887803 -0.00208748048284 0.01770073779736 0.00004939546531 -0.00085946430869 0.00460950109789 -0.00000724054280 0.00125360339753 0.00463089626477 0.00024646060576 -0.00111613198883 0.00446660905936 0.00005774656122 -0.00057523151533 -0.01466453985418 -0.00000972912403 0.00010590878477 0.00278076757245 0.00000680395688 -0.00009199867620 0.00011598669177 -0.00004627330345 0.00005262957377 0.00364324853593 0.00001794034643 0.00012239061508 0.00005419377777 -0.00001335672115 -0.00010981031069 dstep phi & psi is 0.01746710243159 -0.01466453985418 point nach dstep addition in Bohr/radian 2.04544187011359 2.85078611689480 1.90165646531550 2.32541886687070 2.09994509131097 2.04358583110240 1.89580554579689 -0.92021441108961 2.04219178360218 1.97993946725448 -3.04031146269575 2.55704731776429 2.01033146223283 -2.02695955995285 2.77156473774062 2.26320298151206 3.15504296913901 2.89542527215770 1.81353291396194 2.49506839415493 2.33384303473589 2.05969385482153 1.01586754858416 2.05059362466501 1.88523331854354 -1.84956301988265 1.87961735756551 2.05673542111781 0.06931259840170 2.88415308168516 2.01624738395777 0.26419674238769 2.03382947164083 1.92837085923794 -1.09133341836972 2.04949970309762 1.90232409232856 -3.17066051495220 2.04317912701155 1.96362093914832 0.98682239403065 2.53650308978167 2.07657767618642 -2.09118553045691 2.75002585992422 2.14715310413957 3.10964351121442 2.04526850834408 1.92952633461042 2.10285214847982 1.87101150517976 2.08150296391668 0.01164200563514 2.03493657072079 1.89563735307010 0.01419914172642 2.04685603194090 1.92884068102018 ketten-point nach dstep addition phi & psi { 142.95689, -119.816106 }, Nr j in vri2 is = 10 hypo |dstep| 0.122213501 rg 0.00226575401 smallest SVD of gmat(i,j) is 0.00721525841 Product of SVD of gmat(i,i) is 1.74703712E-14 vector of singular values 2.6576629751 2.1667329142 1.6594344361 0.7938597723 0.3260969883 7.7860821125 5.3076396756 4.4149550030 4.2082437729 3.8158051075 3.7244903049 3.4025692411 3.1799703101 3.0705176790 2.9062357439 2.7952449536 2.7457467395 2.6928071207 2.3484157382 2.0818060948 1.9100694504 1.7365987595 1.5110442551 1.4549375401 1.1435068954 0.9359935602 0.8914055267 0.8763466038 0.7060176916 0.6567906129 0.6305894968 0.5624819324 0.5040742609 0.4737830794 0.4362680149 0.4184118211 0.4122514957 0.3141678821 0.2978183648 0.2678616069 0.2565762824 0.2346721744 0.2500156081 0.2483771644 0.1999222931 0.1991690475 0.1695981857 0.1540204538 0.1290056947 0.1363823394 0.1007322971 0.0850066578 0.0696693669 0.0513244153 0.0329869449 0.0234681377 0.0072152584 0.0125503901 10 1.08240093499476 1.50857064357721 108.95689039036435 1.23055834171202 120.31799187336021 1.08141876170964 108.62165739308071 -52.72440241097374 1.08068106373850 113.44217604382685 -174.19701656710666 1.35313080660670 115.18350910055820 -116.13622892862661 1.46664850630166 129.67198002655209 180.77064771440510 1.53219266095151 103.90778278298875 142.95688968895780 1.23501621817728 118.01176588446754 58.20492352905003 1.08512712537191 108.01591338671817 -105.97215580364636 0.99465040536611 117.84226011796196 3.97131938626569 1.52622767622855 115.52246644995273 15.13735841717927 1.07625591999918 110.48751242622679 -62.52879939854110 1.08454824716244 108.99514260079806 -181.66546718278451 1.08120354323062 112.50719324823578 56.54075874493751 1.34225927224435 118.97913759822187 -119.81610600214665 1.45525062605492 123.02281178859069 178.16945036299472 1.08230919592159 110.55371628891433 120.48455398122869 0.99009638561866 119.26133580023948 0.66703779312796 1.07684177144614 108.61202065961602 0.81355089993424 1.08314927700657 110.51443123168085 smallest SVD of gmat(i,j) is 0.00721525841 Product of SVD of gmat(i,i) is 1.74703712E-14 vector of singular values 2.6576629751 2.1667329142 1.6594344361 0.7938597723 0.3260969883 7.7860821125 5.3076396756 4.4149550030 4.2082437729 3.8158051075 3.7244903049 3.4025692411 3.1799703101 3.0705176790 2.9062357439 2.7952449536 2.7457467395 2.6928071207 2.3484157382 2.0818060948 1.9100694504 1.7365987595 1.5110442551 1.4549375401 1.1435068954 0.9359935602 0.8914055267 0.8763466038 0.7060176916 0.6567906129 0.6305894968 0.5624819324 0.5040742609 0.4737830794 0.4362680149 0.4184118211 0.4122514957 0.3141678821 0.2978183648 0.2678616069 0.2565762824 0.2346721744 0.2500156081 0.2483771644 0.1999222931 0.1991690475 0.1695981857 0.1540204538 0.1290056947 0.1363823394 0.1007322971 0.0850066578 0.0696693669 0.0513244153 0.0329869449 0.0234681377 0.0072152584 0.0125503901 kette( 10) angstroem,degree in Vri2 1 ch2 1.08240093 2 cc3 1.50857064 3 cch3 108.95689 4 oc4 1.23055834 5 occ4 120.317992 6 hc5 1.08141876 7 hcc5 108.621657 8 dih5 -52.7244024 9 hc6 1.08068106 10 hcc6 113.442176 11 dih6 -174.197017 12 nc7 1.35313081 13 ncc7 115.183509 14 dih7 -116.136229 15 cn8 1.46664851 16 cnc8 129.67198 17 dih8 180.770648 18 cc9 1.53219266 19 ccn9 103.907783 20 dih9 142.95689 21 oc10 1.23501622 22 occ10 118.011766 23 dih10 58.2049235 24 hc11 1.08512713 25 hcn11 108.015913 26 dih11 -105.972156 27 hn12 0.994650405 28 hnc12 117.84226 29 dih12 3.97131939 30 cc13 1.52622768 31 ccn13 115.522466 32 dih13 15.1373584 33 hc14 1.07625592 34 hcc14 110.487512 35 dih14 -62.5287994 36 hc15 1.08454825 37 hcc15 108.995143 38 dih15 -181.665467 39 hc16 1.08120354 40 hcc16 112.507193 41 dih16 56.5407587 42 nc17 1.34225927 43 ncc17 118.979138 44 dih17 -119.816106 45 cn18 1.45525063 46 cnc18 123.022812 47 dih18 178.16945 48 hc19 1.0823092 49 hcn19 110.553716 50 dih19 120.484554 51 hn20 0.990096386 52 hnc20 119.261336 53 dih20 0.667037793 54 hc21 1.07684177 55 hcn21 108.612021 56 dih21 0.8135509 57 hc22 1.08314928 58 hcn22 110.514431 Energy -492.626708 at iter 2kete( 10) iterNT= 2 Diag of Hessian 0.37841360000000 0.32921790000000 0.25572680000000 0.80995640000000 0.65537210000000 0.38086100000000 0.25814190000000 0.20300950000000 0.37995620000000 0.27416790000000 0.19361980000000 0.52542430000000 0.70882430000000 0.13223670000000 0.37971480000000 0.60625090000000 0.05809210000000 0.31171150000000 0.54195270000000 0.41984050000000 0.79246240000000 0.68211410000000 0.17238110000000 0.36309720000000 0.31844130000000 0.26932040000000 0.53022480000000 0.34204990000000 0.05853140000000 0.31807410000000 0.57276610000000 0.36424440000000 0.39470060000000 0.27308830000000 0.20573980000000 0.37003400000000 0.27358870000000 0.22191160000000 0.37923950000000 0.26402430000000 0.20698810000000 0.55439360000000 0.73404500000000 0.14852210000000 0.38698060000000 0.43866100000000 0.05581590000000 0.37363350000000 0.29772030000000 0.21008560000000 0.54864010000000 0.31971530000000 0.04314100000000 0.39387610000000 0.29331660000000 0.21811300000000 0.37185360000000 0.29845940000000 eigenvalues of H -0.00439201134 0.00267358297 0.0172410273 0.0252926396 0.0301286949 0.058355962 0.0761294077 0.082845159 0.0846466729 0.126761294 0.142429478 0.145506717 0.148799936 0.181691789 0.186678017 0.206957629 0.2131395 0.222529179 0.241120124 0.261735343 0.265070109 0.274708493 0.276384385 0.282358145 0.289531845 0.306427751 0.325866049 0.344524376 0.351893797 0.356009087 0.356591582 0.363537493 0.367333397 0.376632453 0.381081838 0.382062925 0.383770372 0.393677038 0.39535586 0.404112989 0.405274301 0.406796137 0.413524442 0.431261043 0.466059166 0.490379632 0.49428392 0.51904666 0.527515737 0.545130415 0.565218961 0.596604977 0.695121755 0.7906273 0.83383727 0.890713785 1.18510592 1.27878415 first 10 eigenvector componentes phi psi of H 1 -0.0597360099 0.00197079475 2 0.690662816 -0.02089819 3 -0.33407301 -0.0120152129 4 -0.0610310783 0.000589521631 5 0.0804572818 -0.018740439 6 -0.0497745042 -0.0055069379 7 -0.261334264 -0.00467077255 8 0.0114285188 -0.00961140513 9 -0.0997622929 0.0135800861 10 -0.335578576 0.00256553105 det of Hessian -1.82458911E-36 grad -0.00000670000000 0.00004210000000 0.00001830000000 -0.00008840000000 0.00033020000000 0.00003940000000 0.00009980000000 -0.00013040000000 0.00014400000000 -0.00019670000000 0.00044580000000 -0.00007850000000 -0.00006710000000 -0.00089000000000 -0.00031130000000 0.00063450000000 0.00085860000000 0.00003460000000 -0.00207550000000 -0.00080000000000 0.00011070000000 -0.00023730000000 0.00134450000000 0.00001620000000 -0.00040890000000 0.00010930000000 0.00006420000000 0.00024180000000 0.00007480000000 -0.00021080000000 0.00043780000000 -0.00208490000000 0.00019680000000 -0.00016690000000 -0.00012320000000 0.00001970000000 -0.00004130000000 0.00046180000000 -0.00022670000000 0.00014830000000 -0.00009590000000 0.00050890000000 -0.00194740000000 0.00351310000000 0.00007500000000 0.00125280000000 -0.00094270000000 -0.00005040000000 -0.00006220000000 0.00045740000000 0.00000870000000 0.00000610000000 0.00054940000000 0.00009310000000 -0.00012080000000 0.00034070000000 0.00054380000000 -0.00005560000000 gradcont 0.00001487403870 -0.00000003691965 -0.00006839575048 -0.00029560966346 0.00026080630044 0.00022498723466 -0.00017231679110 -0.00024735065601 -0.00007007917124 0.00004388190453 -0.00003039517734 -0.00061850834053 0.00032849590202 0.00031551494803 0.00005453657525 0.00089164516944 0.00079468301079 -0.00081705145680 0.00059085600787 -0.00091109516580 -0.00056342154972 0.00043805648862 0.00009953023635 0.00042930350675 -0.00077090431843 -0.00067114326028 0.00099770176429 -0.00019276169487 -0.00138863654627 -0.00004663652500 -0.00047049870970 -0.00191247462017 0.00028299604762 0.00033796724475 0.00093056323536 0.00002591942984 -0.00005740440025 0.00096600486800 -0.00013876828564 -0.00005393144871 0.00099138361410 0.00072215966737 -0.00053756752199 -0.00029844853858 -0.00001758984564 -0.00019902368051 -0.00005175841745 0.00005975966436 -0.00008697325876 0.00010034859418 -0.00010280400243 0.00015508155344 0.00026229373112 0.00018609477319 -0.00002331446900 0.00027837090521 -0.00017851635653 0.00008233018981 full gradient norm 0.00225975454 projector by dyadic product print rgeq leave out rgrad -0.00000244002978 0.00000052856644 0.00000214149226 -0.00000518368512 0.00000247608386 -0.00000092282160 -0.00000023585248 -0.00000017711714 0.00000239271396 -0.00000081481750 -0.00000502236603 -0.00000894496894 -0.00002068101412 -0.00000466067120 0.00000107333378 0.00003744313889 -0.00001351873156 0.00000198919346 0.00001812846918 -0.00000485452351 -0.00000373161393 0.00000801552665 -0.00000458850103 0.00000040873107 0.00000461090270 -0.00000138577804 -0.00000065437426 0.00000052410029 0.00000531841670 -0.00000492592180 0.00000034512674 -0.00000610797884 -0.00000334515273 0.00000438018208 0.00000246912158 0.00000060358176 -0.00000722023821 -0.00000598879916 -0.00000062778712 0.00000059654968 -0.00000196031180 -0.00001963009873 0.00002849170594 0.00001177171534 -0.00000358910584 -0.00001197046971 -0.00000345001355 -0.00000221826782 -0.00000079767058 -0.00000326436621 -0.00000246405990 -0.00000491716437 -0.00000336786034 -0.00000150071806 0.00000398774843 0.00000063685977 0.00000241654284 PES reduced grad norm 6.69068635E-05 tang from rgeq is 0.00022956751952 0.00038347771106 -0.00296714567402 0.00116349266415 -0.00389289496879 -0.00019741804718 0.00048628427808 0.00103732892344 -0.00041178612968 0.00209148780891 -0.00290908351019 -0.00152015342554 -0.00113004527007 0.00851144334524 -0.00304950304982 0.01843170682976 0.02541937575201 0.00172997886910 0.01786084498783 -0.32482194368358 0.00081010084542 -0.00516400338464 -0.14166350687800 0.00114951040708 -0.02214607877061 -0.33843138332362 -0.00038987262469 0.00236659620751 -0.14222494862537 -0.00001464528857 0.01465749403532 -0.35968624857822 0.00159985352968 0.00089816516601 0.09194733293245 0.00042808561089 -0.00674562429053 0.10293351695526 -0.00424942982571 0.00920536031673 0.09561711814980 -0.00120563493592 0.00687409368229 -0.17401080160095 0.00028455071838 -0.00263492922969 0.03347942227613 -0.00002332106646 0.00046001737477 -0.00310394364614 0.00014136340643 0.00156023564938 0.03421340899314 -0.00025456813852 -0.00102210563186 -0.00290269053021 -0.00093481173206 0.00033983877789 test: rgeq*tang gives 4.62614406E-19 2.04128323E-19 1.28388688E-18 1.14825904E-19 -6.27148488E-19 -1.07200622E-18 1.39268098E-18 3.81502316E-19 -1.49549953E-18 2.09612861E-18 1.53004591E-18 -3.06678866E-19 -5.62482817E-21 -7.07893227E-18 4.75937225E-18 -7.03217341E-18 -4.27479E-18 -1.75671589E-17 2.21526644E-17 3.77035541E-17 4.99071813E-18 -3.21491355E-18 2.64567565E-17 -4.14634539E-18 2.39826526E-17 -1.23976242E-17 4.57874578E-18 -2.942116E-18 -4.28253241E-18 -2.06138703E-18 -3.89790004E-18 6.11533171E-17 -6.8514179E-18 -4.62413815E-19 1.00590787E-18 -1.67586924E-17 -7.48512428E-18 -2.04326515E-18 -1.82821474E-18 1.34257965E-17 -1.71773013E-17 -8.48430552E-18 1.29113232E-17 -3.67849468E-17 2.13452303E-19 2.40303247E-18 -3.02094301E-18 7.03884379E-19 5.60735811E-19 2.75455114E-18 -5.98595537E-18 1.74086446E-18 -1.28545191E-18 1.27054942E-19 9.99498878E-19 -2.39540917E-18 4.90601483E-18 tang * gmat * told 0.959611797 tcov is -0.00109316831979 -0.00363265648330 -0.00753665403281 -0.00115135433275 -0.00869488193635 -0.15153703663269 0.45149274715988 0.41060034659269 0.07562348056131 -0.26799175864413 0.02264071712222 0.04598082442501 -0.05197597911723 -0.58298169996209 0.04664250332704 0.24591796120656 -2.15020623077205 0.14393087222748 0.54827616936283 -1.78219939990396 -0.02556768426401 0.16844064302632 -0.73997126329548 -0.03240123235077 0.22726662994523 -0.19295951705769 0.03508257160914 0.04360958115888 0.81628142146444 -0.03533025711874 -0.48980654452428 -0.31004796996711 0.01642376856443 -0.10304544781923 0.06084709035612 -0.03549942950988 0.01609073536951 0.07157299989418 0.00636692621672 0.03979451862869 -0.06473712904739 0.19098294004328 -0.23845361820403 -1.85119784523565 0.04471614099255 0.22152849365394 -0.04942253325856 0.08966867631578 -0.03539658778686 -0.27470998788809 0.04488188397673 0.06232614947250 -0.37811071827722 -0.07494481439807 0.11779863338316 -0.27846723094571 -0.06271539408192 0.00858313949742 detK is 5.04495371E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 10 |rgnorm| 6.69068635E-05 pred-step length 0.351111 pred-step by tangent would be 0.00008060368134 0.00013464324261 -0.00104179748475 0.00040851507280 -0.00136683824539 -0.00006931564796 0.00017073975916 0.00036421759564 -0.00014458263978 0.00073434437607 -0.00102141122034 -0.00053374258940 -0.00039677132482 0.00298846138439 -0.00107071406533 0.00647157501670 0.00892502243966 0.00060741461071 0.00627113914452 -0.11404855746868 0.00028443531794 -0.00181313839238 -0.04973961556344 0.00040360574854 -0.00777573186323 -0.11882698143014 -0.00013688856713 0.00083093796102 -0.04993674393680 -0.00000514212192 0.00514640738823 -0.12628979842455 0.00056172617266 0.00031535566960 0.03228372001324 0.00015030556693 -0.00236846289027 0.03614109007168 -0.00149202155554 0.00323210326617 0.03357222197069 -0.00042331168799 0.00241356990688 -0.06109710656091 0.00009990888728 -0.00092515263677 0.01175499343479 -0.00000818828297 0.00016151716047 -0.00108982875754 0.00004963424699 0.00054781589909 0.01201270424499 -0.00008938167368 -0.00035887253051 -0.00101916657475 -0.00032822268206 0.00011932113314 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.151580933 Ag is ... 0.00001373350173 0.00002242537681 -0.00017501678298 0.00006892772965 -0.00023106510657 -0.00001150396228 0.00002788912081 0.00006209003851 -0.00002447155850 0.00012386637024 -0.00016984678460 -0.00008910481118 -0.00006482182684 0.00050169720311 -0.00017883232378 0.00108498801634 0.00151096511176 0.00010222411475 0.00105227372525 -0.01918076017057 0.00004749889699 -0.00030341669198 -0.00834999094873 0.00006757166723 -0.00130826796929 -0.01998493719812 -0.00002303378658 0.00014103521208 -0.00839322386940 -0.00000059314977 0.00086687925763 -0.02123934468696 0.00009480178660 0.00005170848801 0.00542714978907 0.00002513377900 -0.00039794878559 0.00607688901562 -0.00025094825240 0.00054458158501 0.00564363184220 -0.00006963532506 0.00040294933242 -0.01026020619112 0.00001689897044 -0.00015433717739 0.00197753742752 -0.00000109772220 0.00002686248415 -0.00018259189213 0.00000850265195 0.00009177610760 0.00202272032341 -0.00001473830178 -0.00006079697643 -0.00017045094261 -0.00005528755417 0.00002159629841 tang*gmat*Ag 0.0589914051 pred-step length set to 0.351111 pred-step by Branin used 0.00008174031784 0.00013347341880 -0.00104168097451 0.00041025039639 -0.00137527453821 -0.00006847034003 0.00016599303251 0.00036955319784 -0.00014565207102 0.00073723924681 -0.00101090970298 -0.00053034220472 -0.00038581250670 0.00298604752389 -0.00106439066091 0.00645773139559 0.00899310102321 0.00060842688146 0.00626301947117 -0.11416181126414 0.00028270830068 -0.00180590335399 -0.04969824356645 0.00040217925947 -0.00778666954099 -0.11894818600771 -0.00013709460798 0.00083942633766 -0.04995556123718 -0.00000353036332 0.00515957163941 -0.12641428379088 0.00056424998663 0.00030776333142 0.03230180891750 0.00014959353588 -0.00236854815709 0.03616898656287 -0.00149361687301 0.00324129072949 0.03359028669791 -0.00041446192778 0.00239831087127 -0.06106763821171 0.00010058084540 -0.00091859819733 0.01177008901427 -0.00000653352388 0.00015988260208 -0.00108676720537 0.00005060686536 0.00054624147222 0.01203901272668 -0.00008772077914 -0.00036185703209 -0.00101450558619 -0.00032906554629 0.00012853883376 along NT |Ag| = 0.0589914947 at node 10 ketten-point nach predictor phi & psi is { 136.4159, -123.315024 }, smallest SVD of gmat(i,j) is 0.00734312343 Product of SVD of gmat(i,i) is 1.69991174E-14 vector of singular values 2.6562638680 2.1667555092 1.6607576126 0.7931464660 0.3259089589 7.8537993548 5.3007843445 4.4376066568 4.1970052250 3.8165936287 3.7178257002 3.4034131250 3.1819748882 3.0745845264 2.9037146959 2.7983286798 2.7407327811 2.6955010163 2.3431692168 2.0880502038 1.9199127673 1.7389483479 1.4978451341 1.4567129456 1.1412079202 0.9384171494 0.8955310641 0.8720763266 0.7058704097 0.6572056218 0.6324720591 0.5638848872 0.5036346510 0.4756947120 0.4318665754 0.4199970604 0.4112155508 0.3157360709 0.2972052547 0.2690279943 0.2566740343 0.2349033734 0.2504128555 0.2488205062 0.2001852685 0.1994985624 0.1699001549 0.1524079470 0.1324440116 0.1312333309 0.1009489072 0.0842044677 0.0689739057 0.0505166144 0.0325241363 0.0224687949 0.0073431234 0.0131032322 11 1.08244419009663 1.50864127464985 108.89720646646373 1.23077543681461 120.23919444603872 1.08138252877575 108.63116809334562 -52.70322857226765 1.08060398800237 113.48441674148748 -174.25493742700465 1.35285016167289 115.16140367206951 -115.96514100675675 1.46608525517074 130.04198078361489 181.28591445176119 1.53251462650575 104.26662736847504 136.41589967128442 1.23516582092740 117.90829524327364 55.35742390142128 1.08533994941392 107.56977008210029 -112.78738489541863 0.99457785804319 117.89035570469441 1.10907654199613 1.52622580804123 115.81808813127617 7.89435342968608 1.07655450815366 110.50514596634258 -60.67804206259385 1.08462740863140 108.85943478677179 -179.59313688741344 1.08041315543056 112.69290552864885 58.46534042027067 1.34203994849592 119.11655069017068 -123.31502396361330 1.45530385113195 122.97017998840771 178.84382679322940 1.08230573853057 110.56287688730191 120.42228680656552 0.99012316561137 119.29263313143527 1.35682241721427 1.07679535162129 108.59128777872954 0.75542401110280 1.08297514306505 110.52179596441607 smallest SVD of gmat(i,j) is 0.00734312343 Product of SVD of gmat(i,i) is 1.69991174E-14 vector of singular values 2.6562638680 2.1667555092 1.6607576126 0.7931464660 0.3259089589 7.8537993548 5.3007843445 4.4376066568 4.1970052250 3.8165936287 3.7178257002 3.4034131250 3.1819748882 3.0745845264 2.9037146959 2.7983286798 2.7407327811 2.6955010163 2.3431692168 2.0880502038 1.9199127673 1.7389483479 1.4978451341 1.4567129456 1.1412079202 0.9384171494 0.8955310641 0.8720763266 0.7058704097 0.6572056218 0.6324720591 0.5638848872 0.5036346510 0.4756947120 0.4318665754 0.4199970604 0.4112155508 0.3157360709 0.2972052547 0.2690279943 0.2566740343 0.2349033734 0.2504128555 0.2488205062 0.2001852685 0.1994985624 0.1699001549 0.1524079470 0.1324440116 0.1312333309 0.1009489072 0.0842044677 0.0689739057 0.0505166144 0.0325241363 0.0224687949 0.0073431234 0.0131032322 kette( 11) angstroem,degree in Vri2 1 ch2 1.08244419 2 cc3 1.50864127 3 cch3 108.897206 4 oc4 1.23077544 5 occ4 120.239194 6 hc5 1.08138253 7 hcc5 108.631168 8 dih5 -52.7032286 9 hc6 1.08060399 10 hcc6 113.484417 11 dih6 -174.254937 12 nc7 1.35285016 13 ncc7 115.161404 14 dih7 -115.965141 15 cn8 1.46608526 16 cnc8 130.041981 17 dih8 181.285914 18 cc9 1.53251463 19 ccn9 104.266627 20 dih9 136.4159 21 oc10 1.23516582 22 occ10 117.908295 23 dih10 55.3574239 24 hc11 1.08533995 25 hcn11 107.56977 26 dih11 -112.787385 27 hn12 0.994577858 28 hnc12 117.890356 29 dih12 1.10907654 30 cc13 1.52622581 31 ccn13 115.818088 32 dih13 7.89435343 33 hc14 1.07655451 34 hcc14 110.505146 35 dih14 -60.6780421 36 hc15 1.08462741 37 hcc15 108.859435 38 dih15 -179.593137 39 hc16 1.08041316 40 hcc16 112.692906 41 dih16 58.4653404 42 nc17 1.34203995 43 ncc17 119.116551 44 dih17 -123.315024 45 cn18 1.45530385 46 cnc18 122.97018 47 dih18 178.843827 48 hc19 1.08230574 49 hcn19 110.562877 50 dih19 120.422287 51 hn20 0.990123166 52 hnc20 119.292633 53 dih20 1.35682242 54 hc21 1.07679535 55 hcn21 108.591288 56 dih21 0.755424011 57 hc22 1.08297514 58 hcn22 110.521796 Energy -492.626663 at iter 2kete( 11) iterNT= 1 Diag of Hessian 0.37830840000000 0.32921660000000 0.25568340000000 0.80848890000000 0.65495040000000 0.38093450000000 0.25828700000000 0.20304970000000 0.38013360000000 0.27412330000000 0.19332170000000 0.52596170000000 0.70871470000000 0.13200930000000 0.38025410000000 0.60444090000000 0.05738310000000 0.31095040000000 0.54946070000000 0.40939340000000 0.79132790000000 0.68674410000000 0.17515440000000 0.36242580000000 0.32011010000000 0.27130910000000 0.53061570000000 0.34191250000000 0.05898980000000 0.31807120000000 0.57865420000000 0.35160390000000 0.39359320000000 0.27133330000000 0.20450670000000 0.36967390000000 0.27436550000000 0.22312820000000 0.38151630000000 0.26552620000000 0.20593480000000 0.55511050000000 0.73087710000000 0.14737950000000 0.38693070000000 0.43956780000000 0.05594240000000 0.37363540000000 0.29766200000000 0.20994160000000 0.54850450000000 0.31957800000000 0.04310890000000 0.39398580000000 0.29339480000000 0.21822580000000 0.37226720000000 0.29823210000000 eigenvalues of H -0.0045143075 0.00299581102 0.0176223929 0.0252358514 0.0302789088 0.0585069304 0.0761596515 0.0828721838 0.08554331 0.126868789 0.142881898 0.144596743 0.149154202 0.181602024 0.185697083 0.207063899 0.213201756 0.222649719 0.241127463 0.261933289 0.264810498 0.275671012 0.277187032 0.282167006 0.28768826 0.306769776 0.327359801 0.344871404 0.352286178 0.356304444 0.35667724 0.36323211 0.367222918 0.376913009 0.381149387 0.382164392 0.383501157 0.393831443 0.39524582 0.403414812 0.406336146 0.406820891 0.413574242 0.431289513 0.466223413 0.490124365 0.494282172 0.520202983 0.529198873 0.545078099 0.562468966 0.596825307 0.695335449 0.790785218 0.833073325 0.886562501 1.18508471 1.27269523 first 10 eigenvector componentes phi psi of H 1 0.0617423342 -0.00133151757 2 -0.707368836 0.0191142278 3 0.343499237 0.0106072984 4 0.0623644208 0.00231637336 5 -0.0803425085 0.0218134076 6 0.0513366434 0.00487618671 7 0.264394529 0.00302312335 8 -0.0124378214 0.00888728457 9 0.102108621 -0.0117618107 10 0.348674923 -0.00263322004 det of Hessian -2.17308071E-36 grad 0.00000500000000 0.00001400000000 -0.00000830000000 -0.00000880000000 -0.00036760000000 0.00003910000000 0.00006710000000 -0.00009460000000 0.00009520000000 -0.00014260000000 0.00036730000000 0.00012190000000 -0.00050680000000 -0.00064310000000 -0.00002490000000 0.00165680000000 0.00074580000000 -0.00003460000000 -0.00198020000000 -0.00053860000000 0.00010960000000 -0.00028850000000 0.00092210000000 0.00002870000000 -0.00021810000000 0.00005370000000 0.00007070000000 0.00065140000000 0.00008100000000 -0.00012890000000 0.00112000000000 -0.00153800000000 0.00002590000000 0.00003010000000 -0.00009220000000 0.00003280000000 -0.00016880000000 0.00026800000000 -0.00018720000000 0.00023050000000 -0.00012220000000 0.00032470000000 -0.00124310000000 0.00281400000000 0.00006360000000 0.00091060000000 -0.00074210000000 -0.00004800000000 -0.00003850000000 0.00035340000000 -0.00000810000000 -0.00000130000000 0.00040000000000 0.00006470000000 -0.00009420000000 0.00026970000000 0.00044080000000 -0.00003900000000 gradcont -0.00004525715056 0.00017119661794 0.00004460655215 0.00008564282492 -0.00028263682200 0.00025476041519 -0.00020978163742 0.00001869715173 -0.00022699997119 0.00022756657410 0.00004375270691 -0.00044374662013 0.00008958677862 0.00002059488378 0.00033075787956 0.00076976771787 0.00050980607560 -0.00068415372103 0.00047916723215 -0.00067100902718 -0.00027127061848 0.00022479430956 0.00027844519516 0.00013413778675 -0.00037230663059 -0.00028688795378 0.00091436858234 0.00010745094350 -0.00081200558894 0.00009945367737 -0.00053882233725 -0.00120867309022 0.00005114379529 0.00028371302304 0.00064637982279 -0.00006313596844 -0.00006442826254 0.00053407513452 0.00000249825224 -0.00003495052753 0.00058784831744 0.00043736176081 -0.00025752729167 0.00003962556363 -0.00002632027557 -0.00007783391108 0.00002719477055 0.00003887962779 -0.00003577266877 0.00002817851883 -0.00003606936001 0.00006736475696 0.00014187401464 0.00010955019501 -0.00002462020381 0.00013263025092 -0.00011415203903 0.00004066588715 full gradient norm 0.00177134676 projector by dyadic product print rgeq leave out rgrad 0.00000776080623 -0.00001294166080 -0.00001877202363 0.00004513092170 -0.00057999167928 0.00001296754103 0.00000226865370 -0.00001020500956 0.00000342699291 -0.00001565051353 0.00007513054070 0.00016697730172 -0.00047671673212 -0.00006932830525 0.00017754325683 0.00126985872684 0.00018059632458 -0.00005573444769 -0.00062335893820 -0.00002328123715 0.00003543903265 -0.00012951564124 0.00004778122704 0.00001846597691 0.00004988860473 -0.00001803336187 0.00002866910515 0.00049503364715 0.00003597029839 0.00000452310108 0.00083649376025 -0.00019077415990 -0.00010381029270 0.00014110345049 -0.00001075621622 0.00002042397207 -0.00014671355016 -0.00003516508411 -0.00004068686938 0.00013477618399 -0.00006131946262 -0.00001783037294 0.00003743808962 0.00054485527953 0.00001266788507 0.00009092615035 -0.00013338982641 -0.00001677432954 0.00000129368980 0.00005485212631 -0.00001533521633 -0.00000844001611 0.00004176159161 0.00000339106165 -0.00001332741751 0.00004931150268 0.00008993960826 PES reduced grad norm 0.00202465692 tang from rgeq is 0.00022771631445 -0.00017201865460 -0.00261977583282 0.00089504576213 -0.00237256110907 -0.00022216996418 0.00085005165679 0.00041735516406 -0.00039140303562 0.00137622738914 -0.00324445283069 -0.00057485587254 0.00013070171863 0.01008614087158 -0.00477009773603 0.00658153268387 0.02713517622668 0.00193073921033 0.02347184350001 -0.29157452253798 0.00014108507407 -0.00230992504174 -0.15739849961189 0.00146846286319 -0.02124667012134 -0.30193203922377 -0.00089432173337 -0.00008611656016 -0.13801909749352 0.00091969788350 0.00799461699080 -0.32663548985262 0.00192222558979 -0.00182786024226 0.10154377279110 0.00031756091987 -0.00310008591120 0.11237592007014 -0.00367182117913 0.00613664506994 0.10471022201142 -0.00045380109363 0.00451641021613 -0.19634895362946 0.00014832237860 -0.00259632645679 0.04123745526601 0.00001905557269 0.00042785865236 -0.00304829977339 0.00002365419679 0.00160697309140 0.04362613325849 -0.00024102893751 -0.00083784420046 -0.00285557258198 -0.00090243904346 0.00040134680128 test: rgeq*tang gives 2.24863259E-19 -2.23583611E-19 2.1379823E-18 1.99359792E-18 6.52559477E-19 -2.60277343E-19 -1.46827867E-19 -1.3233525E-19 2.41824598E-19 -1.63425081E-18 8.88484622E-19 -5.83129245E-19 -1.28337403E-18 6.11946894E-18 4.14093232E-19 -7.91298179E-18 2.30239437E-18 -3.35092851E-18 1.37931904E-17 -8.98779778E-17 1.03138967E-17 -1.6415922E-17 4.02942043E-17 4.24781729E-18 -2.59986043E-17 4.00476383E-17 2.19847368E-17 2.38865938E-18 -1.7516509E-18 -7.98182969E-18 6.5067913E-18 3.38722652E-17 -7.19224278E-18 8.46305028E-19 -1.39001217E-17 1.07105993E-18 -2.26970419E-18 -1.05454063E-17 -5.02352411E-18 -2.32446355E-17 8.17208123E-18 3.98444298E-18 -1.66611381E-18 -8.22066651E-18 4.70611505E-18 -4.7535489E-18 4.11573309E-18 1.80163908E-18 9.74765516E-18 -1.0130514E-18 -1.04942088E-18 1.00796921E-18 -1.00164028E-17 -4.81114714E-19 1.99730369E-18 2.53093445E-18 1.54159996E-18 tang * gmat * told 0.972771896 tcov is -0.00097489047203 -0.00301744044648 -0.00626273873677 -0.00081087785490 -0.00603605501753 -0.16488524094077 0.42368195917072 0.44799107560758 0.04663247979675 -0.20887666906432 -0.08934919787821 0.06119589824172 0.02426481025501 -0.45960111563956 0.08495155673543 0.12636315736502 -2.35814825714038 0.19231531886426 1.52113220061263 -1.42891938490356 -0.02907568529556 0.24404872557159 -0.90694655862654 -0.06419609679259 0.23040004140391 -0.23064767337460 0.03551386679455 0.04008130718700 0.67611965219734 -0.04236962948002 -0.80110995487558 0.00045359062310 0.00422776212778 -0.11673126812388 0.12388158406992 -0.05262680872034 0.04520010076548 0.03771583117528 0.03455475253481 0.00754106199820 -0.06249737393304 0.18677500698959 -0.12807521464825 -2.54654935190346 0.02830961276369 0.14833354835721 0.38156758040881 0.12063413318348 -0.05436819918278 -0.32449671562368 0.05332131077307 0.08843056042860 -0.43658753677364 -0.09464078755896 0.16953114039386 -0.31216779574960 -0.23960415140974 0.03923541802663 detK is 5.04070947E-35 dstep by linsolve dstep norm Chartesian whould be 0.0305102126 dstep norm by gmat whould be 0.0788561897 dstep is -0.00002896452566 0.00000714999600 0.00017684580042 -0.00007774707016 0.00052779098425 -0.00001087106174 0.00013917164230 -0.00021549389834 0.00005722987282 -0.00021903279754 -0.00010135037395 0.00000920893089 -0.00009895203845 -0.00004229821028 -0.00043816000580 -0.00141346473500 -0.00074982450809 0.00007674595251 0.00051156009174 0.01598158825223 -0.00011993684773 0.00085989515164 -0.00475484857221 0.00014636222733 0.00085304520001 0.01707892161462 -0.00003953336523 -0.00074979690128 0.00369681709608 0.00016095452539 -0.00170334418821 0.01690103825638 0.00000208623990 -0.00057778908437 0.00103642636970 -0.00003856860884 0.00102960934725 0.00076115263552 0.00024691422142 -0.00094033946048 0.00078569549066 0.00019459995375 -0.00089825518505 -0.00627318247879 -0.00001891744207 0.00018703151294 0.00157918583206 0.00002461553642 -0.00008133107849 0.00014136423041 -0.00002564402857 -0.00001685846239 0.00244834453121 0.00003654834147 0.00008519723358 0.00011493196167 -0.00000923082804 0.00000716629809 dstep phi & psi is 0.01598158825223 -0.00627318247879 point nach dstep addition in Bohr/radian 2.04549464590577 2.85092674030961 1.90079163014141 2.32575137019693 2.09909760775701 2.04350648970064 1.89611071047170 -0.92006035179011 2.04210336140398 1.98045767370374 -3.04142372277268 2.55652618449046 2.00984669768767 -2.02401581063923 2.77006218707391 2.26824724817266 3.16328624565413 2.89611044499169 1.82030749352485 2.39688817114302 2.33400580618884 2.05874784661918 0.96141445644549 2.05114216615181 1.87829969420256 -1.95143228427575 1.87944072959230 2.05682505055419 0.02305385426059 2.88431050584722 2.01970361140897 0.15468349685319 2.03439580786736 1.92810083348498 -1.05799518308253 2.04961072802466 1.90098515351872 -3.13373037575380 2.04193242435995 1.96592189041732 1.02119837621922 2.53628322780764 2.07807773187265 -2.15852635114741 2.75010752332753 2.14642153745518 3.12299278606075 2.04528659035664 1.92960488613401 2.10190674550486 1.87103646801655 2.08203234692651 0.02612936289302 2.03488539828312 1.89536069327159 0.01329956810190 2.04651773556656 1.92897638615203 ketten-point nach dstep addition phi & psi { 137.331577, -123.674451 }, Nr j in vri2 is = 11 hypo |dstep| 0.0788561897 rg 0.00202465692 smallest SVD of gmat(i,j) is 0.00731449611 Product of SVD of gmat(i,i) is 1.69109444E-14 vector of singular values 2.6567129926 2.1667235874 1.6603334153 0.7933379318 0.3259610028 7.8386782328 5.2990534077 4.4336489224 4.1974931168 3.8164010325 3.7184128890 3.4029699491 3.1813309670 3.0748822185 2.9047429580 2.7972863736 2.7406846909 2.6946986039 2.3439286683 2.0866059349 1.9191503790 1.7382298218 1.5004144449 1.4557271326 1.1412479298 0.9388819271 0.8958780170 0.8719247809 0.7061962719 0.6570853595 0.6317000377 0.5637834714 0.5036681368 0.4752613012 0.4324589344 0.4197743828 0.4113428617 0.3156070639 0.2973727198 0.2687974611 0.2566027377 0.2503402287 0.2487051136 0.2348067177 0.1999939365 0.1994829475 0.1699230390 0.1525125123 0.1320190762 0.1313884432 0.1010085557 0.0842259501 0.0688654625 0.0506296287 0.0325295602 0.0225866998 0.0073144961 0.0130979644 11 1.08242886273382 1.50864505826378 108.90733898453097 1.23073429484785 120.26943464213528 1.08137677605916 108.63914204113888 -52.71557546324911 1.08063427273877 113.47186708651633 -174.26074437572925 1.35285503482795 115.15573413784813 -115.96756451570543 1.46585339094283 129.96099521918171 181.24295267173963 1.53255523870401 104.29593760292585 137.33157723514648 1.23510235309777 117.95756360666810 55.08499114389944 1.08541740094849 107.61864597217325 -111.80883476068621 0.99455693789282 117.84739550642642 1.32088856087386 1.52631098148533 115.72049369747765 8.86271159866695 1.07655561214398 110.47204109010275 -60.61865920537394 1.08460699900799 108.91842705737355 -179.54952605349479 1.08054381677471 112.63902804583610 58.51035745621658 1.34214292632920 119.06508445874309 -123.67445084654790 1.45529384045539 122.98089610481831 178.93430747717414 1.08231876450800 110.55821695972510 120.43038638040474 0.99010959537948 119.29166721268352 1.49710222673296 1.07681469216553 108.59616922067754 0.76200912748876 1.08297025832252 110.52220656305435 smallest SVD of gmat(i,j) is 0.00731449611 Product of SVD of gmat(i,i) is 1.69109444E-14 vector of singular values 2.6567129926 2.1667235874 1.6603334153 0.7933379318 0.3259610028 7.8386782328 5.2990534077 4.4336489224 4.1974931168 3.8164010325 3.7184128890 3.4029699491 3.1813309670 3.0748822185 2.9047429580 2.7972863736 2.7406846909 2.6946986039 2.3439286683 2.0866059349 1.9191503790 1.7382298218 1.5004144449 1.4557271326 1.1412479298 0.9388819271 0.8958780170 0.8719247809 0.7061962719 0.6570853595 0.6317000377 0.5637834714 0.5036681368 0.4752613012 0.4324589344 0.4197743828 0.4113428617 0.3156070639 0.2973727198 0.2687974611 0.2566027377 0.2503402287 0.2487051136 0.2348067177 0.1999939365 0.1994829475 0.1699230390 0.1525125123 0.1320190762 0.1313884432 0.1010085557 0.0842259501 0.0688654625 0.0506296287 0.0325295602 0.0225866998 0.0073144961 0.0130979644 kette( 11) angstroem,degree in Vri2 1 ch2 1.08242886 2 cc3 1.50864506 3 cch3 108.907339 4 oc4 1.23073429 5 occ4 120.269435 6 hc5 1.08137678 7 hcc5 108.639142 8 dih5 -52.7155755 9 hc6 1.08063427 10 hcc6 113.471867 11 dih6 -174.260744 12 nc7 1.35285503 13 ncc7 115.155734 14 dih7 -115.967565 15 cn8 1.46585339 16 cnc8 129.960995 17 dih8 181.242953 18 cc9 1.53255524 19 ccn9 104.295938 20 dih9 137.331577 21 oc10 1.23510235 22 occ10 117.957564 23 dih10 55.0849911 24 hc11 1.0854174 25 hcn11 107.618646 26 dih11 -111.808835 27 hn12 0.994556938 28 hnc12 117.847396 29 dih12 1.32088856 30 cc13 1.52631098 31 ccn13 115.720494 32 dih13 8.8627116 33 hc14 1.07655561 34 hcc14 110.472041 35 dih14 -60.6186592 36 hc15 1.084607 37 hcc15 108.918427 38 dih15 -179.549526 39 hc16 1.08054382 40 hcc16 112.639028 41 dih16 58.5103575 42 nc17 1.34214293 43 ncc17 119.065084 44 dih17 -123.674451 45 cn18 1.45529384 46 cnc18 122.980896 47 dih18 178.934307 48 hc19 1.08231876 49 hcn19 110.558217 50 dih19 120.430386 51 hn20 0.990109595 52 hnc20 119.291667 53 dih20 1.49710223 54 hc21 1.07681469 55 hcn21 108.596169 56 dih21 0.762009127 57 hc22 1.08297026 58 hcn22 110.522207 Energy -492.626724 at iter 2kete( 11) iterNT= 2 Diag of Hessian 0.37834270000000 0.32918640000000 0.25565070000000 0.80871490000000 0.65629020000000 0.38094840000000 0.25822660000000 0.20300860000000 0.38006430000000 0.27421980000000 0.19340120000000 0.52620490000000 0.71061870000000 0.13178980000000 0.38098880000000 0.60963830000000 0.05731310000000 0.31103090000000 0.55119370000000 0.40951080000000 0.79156090000000 0.68648820000000 0.17482890000000 0.36223630000000 0.31983970000000 0.27093260000000 0.53070350000000 0.34178770000000 0.05902070000000 0.31792910000000 0.58311920000000 0.35242080000000 0.39370510000000 0.27199260000000 0.20498350000000 0.36970890000000 0.27406540000000 0.22305060000000 0.38115390000000 0.26535670000000 0.20611590000000 0.55477050000000 0.73262150000000 0.14762620000000 0.38694750000000 0.43935050000000 0.05593910000000 0.37360610000000 0.29769300000000 0.20998420000000 0.54856690000000 0.31968160000000 0.04314500000000 0.39394090000000 0.29339730000000 0.21821160000000 0.37227500000000 0.29823250000000 eigenvalues of H -0.00470648802 0.00304516756 0.0177868662 0.025234849 0.0302835917 0.0585021274 0.0761583964 0.0828912198 0.0854689121 0.126732747 0.142923529 0.144769464 0.149078124 0.181612272 0.18592376 0.207056869 0.213265955 0.222664977 0.241186237 0.261931131 0.26485632 0.275744969 0.27732798 0.28216847 0.287723093 0.307070019 0.327303396 0.34511639 0.352146352 0.356299591 0.356656874 0.363516076 0.367215096 0.376903428 0.381125424 0.382164456 0.38363642 0.393799728 0.395274676 0.403451873 0.406132106 0.406813685 0.413562073 0.431558487 0.466137042 0.490145651 0.49429625 0.520141101 0.529179453 0.545108098 0.562484579 0.596784612 0.697115186 0.791342216 0.833372949 0.888741786 1.18723552 1.28187126 first 10 eigenvector componentes phi psi of H 1 0.0619200273 0.00135033406 2 -0.709472787 -0.0190234669 3 0.344377231 -0.0106404116 4 0.0626859158 -0.00172910449 5 -0.0813258915 -0.0212488702 6 0.0514637483 -0.00511350748 7 0.266335077 -0.00302105527 8 -0.0120018193 -0.00910619912 9 0.102456046 0.0118786296 10 0.348378926 0.00303459476 det of Hessian -2.36959161E-36 grad -0.00000530000000 0.00003460000000 0.00001490000000 -0.00007040000000 0.00026260000000 0.00003180000000 0.00008070000000 -0.00010480000000 0.00011580000000 -0.00015770000000 0.00035920000000 -0.00006230000000 -0.00005530000000 -0.00071610000000 -0.00025040000000 0.00052050000000 0.00068980000000 0.00002590000000 -0.00167190000000 -0.00064720000000 0.00009140000000 -0.00019280000000 0.00108220000000 0.00001320000000 -0.00032950000000 0.00008740000000 0.00005170000000 0.00019670000000 0.00005950000000 -0.00016770000000 0.00035950000000 -0.00167050000000 0.00015930000000 -0.00013490000000 -0.00009920000000 0.00001560000000 -0.00003220000000 0.00037340000000 -0.00018340000000 0.00012020000000 -0.00007560000000 0.00041680000000 -0.00158490000000 0.00281920000000 0.00006130000000 0.00101340000000 -0.00075640000000 -0.00003940000000 -0.00005020000000 0.00036890000000 0.00000880000000 0.00000620000000 0.00044270000000 0.00007560000000 -0.00009840000000 0.00027330000000 0.00043570000000 -0.00004130000000 gradcont 0.00001144377967 0.00000199628383 -0.00005462298670 -0.00023581453276 0.00020688068735 0.00018279363437 -0.00013801088202 -0.00019976787546 -0.00005745750426 0.00003435844175 -0.00002398206792 -0.00057078322819 0.00030306671588 0.00027361992285 0.00008015542566 0.00079474747564 0.00069027675917 -0.00070627840178 0.00049606193635 -0.00082243430143 -0.00051516998819 0.00037489210099 0.00018711745945 0.00029533065390 -0.00058416258325 -0.00054213065217 0.00094172692863 -0.00020806518154 -0.00113987394725 0.00001938815666 -0.00049643128658 -0.00159422608320 0.00024590429064 0.00027171391737 0.00075554244684 -0.00000480839700 -0.00005087932254 0.00078163638402 -0.00010633145994 -0.00004068728329 0.00078754909509 0.00064174125064 -0.00046734145212 -0.00019308370580 0.00000316348774 -0.00018817470935 -0.00002283464338 0.00004915700697 -0.00007566566617 0.00010133118811 -0.00010144237284 0.00015297786243 0.00026226036192 0.00015402726662 -0.00001578289630 0.00024839817509 -0.00015038661729 0.00006696297357 full gradient norm 0.00193148688 projector by dyadic product print rgeq leave out rgrad -0.00000186152147 0.00000104519225 0.00000185749522 -0.00000323110038 -0.00000192571059 -0.00000074697784 -0.00000004496141 0.00000031073171 0.00000150023083 0.00000041072841 -0.00000468588337 -0.00000615794533 -0.00001783244081 -0.00000148930626 0.00000173533105 0.00003857944837 -0.00001413955346 -0.00000042214601 0.00001799363075 -0.00000539019658 -0.00000096464749 0.00000520893621 -0.00000673058093 0.00000045391578 0.00000426955415 -0.00000194115775 -0.00000064787146 0.00000195168998 0.00000341722944 -0.00000152663228 0.00000640382513 0.00000741823999 -0.00000224920694 0.00000335055067 0.00000223511672 0.00000018613071 -0.00000469217174 -0.00000418051339 -0.00000092350130 0.00000097964948 0.00000022438006 -0.00000980847454 0.00000996119819 -0.00000693293357 -0.00000213400052 -0.00000747241963 0.00000172523241 -0.00000050962211 -0.00000063848183 -0.00000292995447 -0.00000021118512 -0.00000269261690 -0.00000347223171 -0.00000075793708 0.00000232370737 -0.00000118544151 -0.00000128319425 PES reduced grad norm 5.5377328E-05 tang from rgeq is 0.00022452534745 -0.00010735264790 -0.00269010319784 0.00089186947108 -0.00250772283948 -0.00022125483355 0.00083941221286 0.00048209952310 -0.00039557675698 0.00146524758199 -0.00325148452932 -0.00059483273167 -0.00005760383367 0.00984822587970 -0.00460742505541 0.00774771113894 0.02546310666929 0.00190020208132 0.02291736293784 -0.29204846968645 0.00016207467638 -0.00234708394318 -0.15702837143316 0.00146693531601 -0.02108082163792 -0.30265852723137 -0.00084043747321 -0.00002686581786 -0.13868865515863 0.00093042720052 0.00870792742332 -0.32671675160397 0.00184568738205 -0.00135198262133 0.10039207243423 0.00033276773608 -0.00351109907056 0.11115962605572 -0.00373658217453 0.00644327239074 0.10372880350222 -0.00045494428705 0.00449830456865 -0.19540837309728 0.00016171548634 -0.00263459212417 0.04045924373051 0.00001330497063 0.00047156927690 -0.00312060904275 0.00002817743535 0.00161626963578 0.04279326708597 -0.00024643480860 -0.00085597602385 -0.00292662961162 -0.00092725827256 0.00038599335358 test: rgeq*tang gives -1.02197338E-19 1.54063382E-18 3.45111828E-18 -1.09561065E-18 2.72101393E-18 -4.74460873E-19 2.57200893E-18 1.81265464E-18 -2.93520077E-19 -4.34190412E-19 -8.14131011E-19 8.2384542E-19 2.38572124E-19 -1.00456519E-17 -4.51415621E-19 -7.32016461E-18 -1.75838746E-18 7.84846171E-18 -1.3459777E-17 -7.14255239E-17 1.27084588E-17 -1.28761713E-17 -9.35505539E-18 -5.5206762E-18 -2.14714911E-18 6.79066181E-17 -1.33435317E-17 1.25940564E-18 3.26502084E-18 -1.43436824E-17 3.76883327E-17 2.49851426E-17 1.16157334E-18 -4.84839012E-18 2.17612889E-17 3.77188073E-18 -2.19654834E-17 -1.48636159E-17 1.62884767E-18 -1.11406141E-17 -1.2373679E-17 -3.82435376E-19 -1.88803644E-18 2.52576755E-17 -6.60685699E-19 1.09157136E-17 -6.59838666E-18 2.00746808E-19 2.81892565E-18 -2.24633138E-18 1.95669905E-18 -5.50147899E-19 5.85188593E-18 -5.97581744E-19 6.36968776E-19 -1.76182853E-19 5.61328734E-18 tang * gmat * told 0.974115386 tcov is -0.00099929041388 -0.00309172214083 -0.00644201263759 -0.00085978029523 -0.00629989011462 -0.16474818790937 0.42684049200753 0.44907612477491 0.04740870891815 -0.21201026250117 -0.08556890272579 0.06239644159328 0.02280000688815 -0.46422461614138 0.08426134921336 0.12653627659637 -2.35625439949576 0.18880405521461 1.46851156974762 -1.43229019540791 -0.02923958266758 0.24187173787335 -0.90235637399345 -0.06346848670781 0.23020205093321 -0.22893037765628 0.03485936283430 0.03861047832467 0.67849133462225 -0.03932060884729 -0.78372750457743 -0.01831174369620 0.00527272410922 -0.11453771708608 0.12020178851850 -0.05178543679794 0.04361302611902 0.03952504606302 0.03329258813997 0.01222101981136 -0.06309800063657 0.18438747218969 -0.12371707778859 -2.52693944210104 0.02856109886742 0.14001734998738 0.35837437605239 0.11874250173438 -0.05210058732554 -0.32449075119898 0.05302482968601 0.08794794590923 -0.43593164454015 -0.09356265395683 0.16637720733438 -0.31403090668454 -0.23438936479139 0.03879296048986 detK is 5.50600661E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 11 |rgnorm| 5.5377328E-05 pred-step length 0.351111 pred-step by tangent would be 0.00007883331927 -0.00003769269556 -0.00094452482390 0.00031314518186 -0.00088048907389 -0.00007768500586 0.00029472686147 0.00016927044565 -0.00013889135072 0.00051446454376 -0.00114163198458 -0.00020885231525 -0.00002022533964 0.00345782043685 -0.00161771761863 0.00272030660570 0.00894037684576 0.00066718185298 0.00804653821847 -0.10254143024008 0.00005690620170 -0.00082408699037 -0.05513438852227 0.00051505712574 -0.00740170836611 -0.10626673815473 -0.00029508684166 -0.00000943288418 -0.04869511240140 0.00032668322480 0.00305744910553 -0.11471384537242 0.00064804114240 -0.00047469597016 0.03524876094446 0.00011683841258 -0.00123278550576 0.03902936746405 -0.00131195510388 0.00226230381239 0.03642032392647 -0.00015973594357 0.00157940421540 -0.06861002928656 0.00005678008612 -0.00092503427531 0.01420568552546 0.00000467152154 0.00016557316038 -0.00109568016161 0.00000989340750 0.00056749004809 0.01502518679982 -0.00008652597208 -0.00030054259771 -0.00102757184956 -0.00032557057934 0.00013552651237 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.19685797 Ag is ... 0.00001371445823 -0.00000678468144 -0.00016198075477 0.00005388014362 -0.00015220483384 -0.00001320620534 0.00004979595165 0.00002976253011 -0.00002401100729 0.00008858802587 -0.00019428968457 -0.00003504632101 -0.00000161192584 0.00059277531224 -0.00027612933589 0.00046242964983 0.00154342310509 0.00011443478548 0.00137843709673 -0.01759633326458 0.00000957861284 -0.00014121031807 -0.00943986237420 0.00008792158608 -0.00127044412276 -0.01823623376934 -0.00005066338337 -0.00000016705622 -0.00834926467741 0.00005613861181 0.00052576802828 -0.01968476990502 0.00011139068603 -0.00008221108323 0.00604130237784 0.00001999199684 -0.00021151571209 0.00669054857765 -0.00022505869335 0.00038896322683 0.00624221218404 -0.00002654425370 0.00027004283190 -0.01174972549575 0.00000983163590 -0.00015814177720 0.00243517541594 0.00000092746334 0.00002830586157 -0.00018749932559 0.00000177965391 0.00009716337425 0.00257649833472 -0.00001471042477 -0.00005188811897 -0.00017562127081 -0.00005581815943 0.00002413702328 tang*gmat*Ag 0.060149506 pred-step length set to 0.351111 pred-step by Branin used 0.00008005530888 -0.00003960417238 -0.00094552910045 0.00031451417668 -0.00088846418717 -0.00007708848792 0.00029067355213 0.00017373260397 -0.00014015928099 0.00051711424935 -0.00113412578509 -0.00020457563877 -0.00000940928317 0.00346020308734 -0.00161184779600 0.00269933728513 0.00900941264428 0.00066798935421 0.00804634099860 -0.10271495021949 0.00005591316818 -0.00082428597894 -0.05510324107105 0.00051322404515 -0.00741595438456 -0.10645023685584 -0.00029573700510 -0.00000097515608 -0.04873710294157 0.00032769751690 0.00306906194829 -0.11490576647272 0.00065022005426 -0.00047989016769 0.03526485112952 0.00011669914007 -0.00123467915227 0.03905469132468 -0.00131373349982 0.00227049225999 0.03643762050323 -0.00015494658215 0.00157631908981 -0.06858658853762 0.00005739013787 -0.00092311986412 0.01421483202571 0.00000541387513 0.00016522960316 -0.00109448847127 0.00001038836100 0.00056717106904 0.01503977528796 -0.00008586905723 -0.00030288614550 -0.00102515278710 -0.00032582694251 0.00014089487320 along NT |Ag| = 0.0601496292 at node 11 ketten-point nach predictor phi & psi is { 131.446444, -127.604173 }, smallest SVD of gmat(i,j) is 0.00741217151 Product of SVD of gmat(i,i) is 1.69529158E-14 vector of singular values 2.6557002391 2.1667367673 1.6613043801 0.7928135799 0.3258306309 7.8528042262 5.2920415940 4.4733852881 4.1816511081 3.8166939236 3.7101270463 3.4031973143 3.1835106655 3.0791493956 2.9044090812 2.8016792378 2.7343879761 2.6958369062 2.3389700021 2.0920117763 1.9286199908 1.7393081937 1.4910199240 1.4547104880 1.1389288405 0.9422017431 0.9005314647 0.8675007764 0.7062702795 0.6577601631 0.6329320960 0.5652182784 0.5034822380 0.4769936998 0.4289388516 0.4211177810 0.4101876466 0.3171214056 0.2967327516 0.2699780189 0.2566122502 0.2507249719 0.2490861631 0.2349923432 0.1992542365 0.2004540818 0.1704738903 0.1516525046 0.1338630088 0.1296868509 0.1010865358 0.0837708358 0.0681747226 0.0501711157 0.0320914868 0.0217587626 0.0074121715 0.0137339740 12 1.08247122616758 1.50862410064389 108.85316415724856 1.23090072853824 120.21852939356785 1.08133598259902 108.65579640902097 -52.70562131820091 1.08056010366117 113.50149555075963 -174.32572499715511 1.35274677809090 115.15519502563001 -115.76930948100723 1.46500043804940 130.11565585430012 181.75915399614718 1.53290872335303 104.75695898623989 131.44644404908502 1.23513194106427 117.91033549859711 51.92780796857964 1.08568898734479 107.19374308158480 -117.90798410793990 0.99440044065107 117.84733963409803 -1.47154176500388 1.52648439149706 115.89633799554099 2.27909608706534 1.07689969368693 110.44454540865155 -58.59813205484335 1.08466875351697 108.84768515234776 -177.31185705307078 1.07984861913096 112.76911767075822 60.59807934272303 1.34206093215090 119.15540089045453 -127.60417293139487 1.45532421000038 122.92800523220967 179.74875736504379 1.08232162940658 110.56768391871029 120.36767680978971 0.99011509266191 119.32416372145303 2.35881788223351 1.07676925222945 108.57881512273309 0.70327219897700 1.08279783817586 110.53027924470656 smallest SVD of gmat(i,j) is 0.00741217151 Product of SVD of gmat(i,i) is 1.69529158E-14 vector of singular values 2.6557002391 2.1667367673 1.6613043801 0.7928135799 0.3258306309 7.8528042262 5.2920415940 4.4733852881 4.1816511081 3.8166939236 3.7101270463 3.4031973143 3.1835106655 3.0791493956 2.9044090812 2.8016792378 2.7343879761 2.6958369062 2.3389700021 2.0920117763 1.9286199908 1.7393081937 1.4910199240 1.4547104880 1.1389288405 0.9422017431 0.9005314647 0.8675007764 0.7062702795 0.6577601631 0.6329320960 0.5652182784 0.5034822380 0.4769936998 0.4289388516 0.4211177810 0.4101876466 0.3171214056 0.2967327516 0.2699780189 0.2566122502 0.2507249719 0.2490861631 0.2349923432 0.1992542365 0.2004540818 0.1704738903 0.1516525046 0.1338630088 0.1296868509 0.1010865358 0.0837708358 0.0681747226 0.0501711157 0.0320914868 0.0217587626 0.0074121715 0.0137339740 kette( 12) angstroem,degree in Vri2 1 ch2 1.08247123 2 cc3 1.5086241 3 cch3 108.853164 4 oc4 1.23090073 5 occ4 120.218529 6 hc5 1.08133598 7 hcc5 108.655796 8 dih5 -52.7056213 9 hc6 1.0805601 10 hcc6 113.501496 11 dih6 -174.325725 12 nc7 1.35274678 13 ncc7 115.155195 14 dih7 -115.769309 15 cn8 1.46500044 16 cnc8 130.115656 17 dih8 181.759154 18 cc9 1.53290872 19 ccn9 104.756959 20 dih9 131.446444 21 oc10 1.23513194 22 occ10 117.910335 23 dih10 51.927808 24 hc11 1.08568899 25 hcn11 107.193743 26 dih11 -117.907984 27 hn12 0.994400441 28 hnc12 117.84734 29 dih12 -1.47154177 30 cc13 1.52648439 31 ccn13 115.896338 32 dih13 2.27909609 33 hc14 1.07689969 34 hcc14 110.444545 35 dih14 -58.5981321 36 hc15 1.08466875 37 hcc15 108.847685 38 dih15 -177.311857 39 hc16 1.07984862 40 hcc16 112.769118 41 dih16 60.5980793 42 nc17 1.34206093 43 ncc17 119.155401 44 dih17 -127.604173 45 cn18 1.45532421 46 cnc18 122.928005 47 dih18 179.748757 48 hc19 1.08232163 49 hcn19 110.567684 50 dih19 120.367677 51 hn20 0.990115093 52 hnc20 119.324164 53 dih20 2.35881788 54 hc21 1.07676925 55 hcn21 108.578815 56 dih21 0.703272199 57 hc22 1.08279784 58 hcn22 110.530279 Energy -492.626737 at iter 2kete( 12) iterNT= 1 Diag of Hessian 0.37823800000000 0.32927710000000 0.25561040000000 0.80772030000000 0.65572560000000 0.38103550000000 0.25835300000000 0.20300800000000 0.38023940000000 0.27412880000000 0.19313730000000 0.52636060000000 0.70988390000000 0.13180890000000 0.38196960000000 0.60627060000000 0.05658430000000 0.31029840000000 0.56014500000000 0.39685190000000 0.79108560000000 0.69154630000000 0.17674230000000 0.36149800000000 0.32134680000000 0.27246410000000 0.53142630000000 0.34192730000000 0.05859110000000 0.31784950000000 0.58812570000000 0.34107490000000 0.39255370000000 0.27039710000000 0.20430800000000 0.36938480000000 0.27459670000000 0.22398110000000 0.38319840000000 0.26678290000000 0.20518210000000 0.55520460000000 0.73011940000000 0.14641360000000 0.38694470000000 0.44039670000000 0.05597900000000 0.37358670000000 0.29764180000000 0.20984500000000 0.54851800000000 0.31948650000000 0.04300280000000 0.39404800000000 0.29347260000000 0.21831880000000 0.37267880000000 0.29801450000000 eigenvalues of H -0.00474420529 0.00324277216 0.017895791 0.0251869138 0.0302851252 0.0585134929 0.076139147 0.082780575 0.0847853381 0.126548905 0.143261207 0.144302078 0.149315149 0.181530684 0.185315477 0.207121122 0.213281347 0.222645316 0.241118008 0.262141911 0.264504285 0.276050451 0.278994772 0.281642293 0.285984482 0.307361804 0.328328131 0.345557961 0.352385496 0.356328225 0.357001645 0.363329036 0.367182849 0.377040105 0.381181439 0.382264507 0.383562317 0.393949908 0.395166816 0.402830174 0.406784842 0.407131765 0.413596424 0.431733894 0.466261612 0.489748959 0.494325895 0.520621505 0.531336194 0.545072377 0.559300579 0.597281616 0.696565 0.791927786 0.832773917 0.885928657 1.1873581 1.27531883 first 10 eigenvector componentes phi psi of H 1 0.0637535845 0.000896251536 2 -0.722547143 -0.0176587279 3 0.352178208 -0.00964182364 4 0.0636270153 -0.00411551615 5 -0.0806932515 -0.0236425821 6 0.0527974518 -0.00447993557 7 0.268952651 -0.00177125018 8 -0.0126668771 -0.0085105903 9 0.104218973 0.010432328 10 0.35919629 0.0029648532 det of Hessian -2.51364232E-36 grad 0.00000420000000 0.00001260000000 -0.00000710000000 0.00000770000000 -0.00032160000000 0.00002910000000 0.00004930000000 -0.00006940000000 0.00007170000000 -0.00010380000000 0.00027200000000 0.00008450000000 -0.00042470000000 -0.00049350000000 -0.00000230000000 0.00141550000000 0.00058130000000 -0.00001460000000 -0.00149720000000 -0.00034560000000 0.00008600000000 -0.00023480000000 0.00068670000000 0.00002010000000 -0.00017490000000 0.00004760000000 0.00005050000000 0.00057680000000 0.00001590000000 -0.00009990000000 0.00090690000000 -0.00122460000000 0.00002540000000 0.00002690000000 -0.00007220000000 0.00002730000000 -0.00014440000000 0.00022970000000 -0.00015830000000 0.00018710000000 -0.00008690000000 0.00022730000000 -0.00085120000000 0.00210820000000 0.00004590000000 0.00067190000000 -0.00055120000000 -0.00003670000000 -0.00002890000000 0.00026180000000 -0.00001000000000 -0.00000040000000 0.00029720000000 0.00004830000000 -0.00006890000000 0.00020070000000 0.00032910000000 -0.00003300000000 gradcont -0.00004011304759 0.00014272358188 0.00004107601242 0.00010559297810 -0.00025206234837 0.00021148669005 -0.00017185051054 0.00001155284258 -0.00019144127432 0.00018479182082 0.00002943723479 -0.00045896570148 0.00008613493984 0.00003541765963 0.00032070792191 0.00066744322785 0.00044612875342 -0.00056928426705 0.00042067344989 -0.00062403964352 -0.00020406774081 0.00015360745972 0.00028193240227 0.00007187961691 -0.00025519445812 -0.00023809012018 0.00081487933859 0.00010951114864 -0.00069079617158 0.00013356255358 -0.00051221964133 -0.00099522623402 0.00006738642280 0.00021519952629 0.00049568030329 -0.00005868600553 -0.00005885230182 0.00043113854198 -0.00002543869759 -0.00001850554153 0.00044646092005 0.00031682531625 -0.00018385099814 0.00009466378880 -0.00001980380596 -0.00005554045148 0.00003353791623 0.00002625723889 -0.00002205620091 0.00001884845911 -0.00002119358462 0.00005378128838 0.00011012549349 0.00007875421731 -0.00002036288355 0.00009166711654 -0.00008083028285 0.00002614723028 full gradient norm 0.00148769893 projector by dyadic product print rgeq leave out rgrad 0.00000638294518 -0.00000870253400 -0.00001538013689 0.00005034270499 -0.00048953623096 0.00000843729476 -0.00000196157476 -0.00000266962405 -0.00000086410876 -0.00000342215868 0.00004098418071 0.00012014222562 -0.00040091342493 -0.00003982377229 0.00015777010092 0.00110954894184 0.00013439842975 -0.00003131082173 -0.00042435771769 0.00006185800906 0.00002736157601 -0.00010909246718 -0.00000461615651 0.00001200804804 0.00003699623046 -0.00000911893771 0.00001726654147 0.00045316250141 -0.00001970458864 0.00000559647140 0.00068273411214 -0.00015936038884 -0.00007716078650 0.00011466945106 -0.00000780311717 0.00001751438367 -0.00012693643855 -0.00001000996302 -0.00004245335748 0.00011141202141 -0.00003876229507 -0.00004353575034 0.00016131019395 0.00031400724645 0.00000562842512 0.00002379110327 -0.00006989822466 -0.00001201013727 0.00000256452019 0.00002574082461 -0.00001572082185 -0.00000604554788 0.00001394404432 -0.00000017643780 -0.00000495476100 0.00002644075541 0.00005167777713 PES reduced grad norm 0.00166731777 tang from rgeq is 0.00021316441513 -0.00050675793557 -0.00227065595391 0.00049080867193 -0.00124034006715 -0.00023295413338 0.00105349962141 -0.00003081777693 -0.00036750071834 0.00086618674143 -0.00329841783791 0.00049762766868 0.00076006583615 0.01044199440075 -0.00583621301103 -0.00158492802453 0.02499342948432 0.00194462833121 0.02585033236461 -0.25754695822023 -0.00047940658694 0.00064229654094 -0.16483983462686 0.00169711456117 -0.01878882179657 -0.26496044263628 -0.00119759647025 -0.00284643022854 -0.12791176893131 0.00182371944679 0.00320260819855 -0.28954253958098 0.00186284171664 -0.00293281754355 0.10106267876631 0.00019726195395 -0.00047174986396 0.11078807875051 -0.00307516439277 0.00356577662639 0.10382220495772 0.00037680731593 0.00162080227895 -0.20690457311787 0.00003565251814 -0.00247104150904 0.04457322354996 0.00006141892047 0.00045393196251 -0.00295775208852 -0.00007644197547 0.00162649335568 0.04867310694322 -0.00021938440013 -0.00067530810802 -0.00276539427507 -0.00085596930001 0.00047197774303 test: rgeq*tang gives 2.52906336E-19 1.12409213E-18 -1.52842463E-18 -1.50263645E-18 9.84032586E-18 -3.40666063E-20 1.30109555E-18 -1.16711628E-18 6.108795E-19 -2.94457107E-18 6.50321457E-18 -3.04577166E-18 4.60858715E-18 -2.06718391E-18 5.22243458E-18 -8.11923432E-18 1.99264501E-19 -9.68107043E-18 4.86618311E-17 -8.27650186E-17 9.29068088E-18 -2.14587327E-17 5.9669236E-18 3.68176105E-18 -3.48509456E-17 -4.77841196E-17 4.17262657E-18 -1.81807681E-18 3.01064626E-18 -2.92987373E-18 1.1397007E-17 1.71005205E-16 2.21395884E-18 -2.00220854E-17 1.3738666E-17 -4.99089018E-18 3.90621155E-18 8.5119532E-18 -6.56820449E-18 1.37536445E-17 5.85438733E-18 7.55256927E-18 -1.77165411E-17 6.17262555E-17 -7.14895807E-19 -2.00069182E-18 -1.06328046E-17 5.53366624E-18 2.25310764E-18 3.31359289E-18 4.71776176E-18 -5.09130329E-18 2.60867619E-18 -6.31039546E-20 -2.07014852E-18 3.29665223E-18 2.7481984E-18 tang * gmat * told 0.980800321 tcov is -0.00085487078770 -0.00248917477025 -0.00513255703795 -0.00064948301126 -0.00402155532336 -0.17019582025739 0.39689872320719 0.44406176837448 0.03352942986052 -0.17599290446400 -0.15189575931722 0.03853543170496 -0.04663277188282 -0.34449462943786 0.09713987945900 0.22339684326510 -2.38724978324391 0.20055713736868 2.01366342468028 -1.13819240971762 -0.03041533314567 0.29389567026783 -1.00681582855242 -0.08389133014093 0.23191601576627 -0.24908284054030 0.03351672992980 0.04074131091718 0.55729292569855 -0.03809216673711 -0.99899700116016 0.21542360155830 -0.00212855860837 -0.11907930954667 0.15681561468824 -0.06375303518058 0.06986109645433 0.00544090757591 0.05328444130780 -0.01249460937929 -0.07121554446957 0.16576425648127 -0.09619959505700 -2.95702819161289 0.00729415622798 0.07834019248369 0.60969139877901 0.13549070513077 -0.06407318423859 -0.35683659345419 0.05737785849699 0.10036291524732 -0.47188294336111 -0.10507948436724 0.19537250718290 -0.34010996946257 -0.35081834986493 0.04702169542562 detK is 5.34385034E-35 dstep by linsolve dstep norm Chartesian whould be 0.0235083133 dstep norm by gmat whould be 0.0511875855 dstep is -0.00002384393844 0.00001232322677 0.00015656516910 -0.00009262587499 0.00038941390297 -0.00000603670050 0.00008397145672 -0.00015392280561 0.00004341083078 -0.00015644518665 -0.00002431910254 0.00007719743296 -0.00009406250986 -0.00016464296221 -0.00027176745963 -0.00097691536349 -0.00091373019927 0.00002646087818 0.00010945785979 0.01244495191401 -0.00011673762426 0.00075355990919 -0.00160328292406 0.00008270347405 0.00085511345548 0.01331725075446 -0.00002440979741 -0.00073114199991 0.00389982022953 0.00014479965426 -0.00124481432767 0.01358599001684 -0.00003024784587 -0.00031753587512 -0.00067082055400 -0.00004071289793 0.00074652515385 -0.00102445323430 0.00020287047578 -0.00071514467079 -0.00089778357826 0.00020513139391 -0.00086082896491 -0.00237241352564 -0.00001805657204 0.00016203258960 0.00071804082005 0.00002354325513 -0.00005823800788 0.00012126214633 -0.00001702112828 -0.00002344997667 0.00140012148487 0.00003236402791 0.00005994608491 0.00011105404315 -0.00000316519624 0.00003436987559 dstep phi & psi is 0.01244495191401 -0.00237241352564 point nach dstep addition in Bohr/radian 2.04555085727620 2.85089945936399 1.90000266621006 2.32597325849864 2.09859855747281 2.04342336451223 1.89648535548054 -0.92004054199175 2.04200661295378 1.98081834276645 -3.04258216766031 2.55639880628465 2.00974322589465 -2.02072025051411 2.76817857181829 2.26996967009430 3.17138192809914 2.89680489522407 1.82846329238323 2.30661817283754 2.33394498173276 2.05867712054943 0.90470793245038 2.05173809367103 1.87173885327348 -2.04456527037713 1.87912058278978 2.05609293339819 -0.02178342845145 2.88478300301839 2.02152785902959 0.05336372039731 2.03501578007576 1.92730340744218 -1.02340115250700 2.04968671426681 1.90049699952030 -3.09570013766342 2.04082156133592 1.96747723800652 1.05673821314418 2.53633341261939 2.07879322199754 -2.22948535321067 2.75014685689337 2.14566045018066 3.13792565890651 2.04531554748690 1.92971187772929 2.10093351917992 1.87102983524926 2.08257606801887 0.04256925966586 2.03483189325380 1.89511775321100 0.01238546935795 2.04618874342780 1.92915165090083 ketten-point nach dstep addition phi & psi { 132.159487, -127.740102 }, Nr j in vri2 is = 12 hypo |dstep| 0.0511875855 rg 0.00166731777 smallest SVD of gmat(i,j) is 0.00739222347 Product of SVD of gmat(i,i) is 1.69197895E-14 vector of singular values 2.6560425259 2.1667149154 1.6609832167 0.7929673183 0.3258722540 7.8434182829 5.2904254339 4.4681587067 4.1824731168 3.8166394254 3.7107682915 3.4029284194 3.1829846758 3.0791411889 2.9049891569 2.8006439587 2.7346582488 2.6951963830 2.3395991127 2.0908163170 1.9279808690 1.7389134338 1.4925980081 1.4544216021 1.1389921324 0.9424555465 0.9006052121 0.8675263605 0.7064801164 0.6576085753 0.6324160392 0.5651691605 0.5034886167 0.4766729120 0.4293606605 0.4209551147 0.4103232557 0.3169573120 0.2968788057 0.2697877464 0.2565691523 0.2506652476 0.2490055217 0.2349257771 0.1993302495 0.2003162492 0.1704802399 0.1516401388 0.1335697579 0.1300024935 0.1011421518 0.0838022856 0.0681307514 0.0502678560 0.0321011260 0.0218521039 0.0073922235 0.0137143013 12 1.08245860850210 1.50863062181292 108.86213468072644 1.23085171304914 120.24084116686436 1.08133278811554 108.66060761912770 -52.71444044540144 1.08058307567739 113.49253190177028 -174.32711837910318 1.35278762920226 115.14980564076303 -115.77874282794174 1.46485662494148 130.05968272659726 181.70680111170992 1.53292272584301 104.76323045968874 132.15948727552458 1.23507016619035 117.95351130133844 51.83594662295391 1.08573275212684 107.24273747396839 -117.14496183908119 0.99438752354601 117.80544828295365 -1.24809852326144 1.52656101615379 115.82501538773555 3.05751598156687 1.07688368722049 110.42635194302252 -58.63656724169566 1.08464720918495 108.89045789329489 -177.37055390015914 1.07995597353485 112.72814289906341 60.54664013237426 1.34216948298082 119.10607902350039 -127.74010221472666 1.45531465487650 122.93728901580944 179.78989807386961 1.08233408795734 110.56434712662561 120.37462461904296 0.99010608547112 119.32282013674947 2.43903893474372 1.07678637853090 108.58224978042331 0.70963512699648 1.08279616322659 110.53224849353577 smallest SVD of gmat(i,j) is 0.00739222347 Product of SVD of gmat(i,i) is 1.69197895E-14 vector of singular values 2.6560425259 2.1667149154 1.6609832167 0.7929673183 0.3258722540 7.8434182829 5.2904254339 4.4681587067 4.1824731168 3.8166394254 3.7107682915 3.4029284194 3.1829846758 3.0791411889 2.9049891569 2.8006439587 2.7346582488 2.6951963830 2.3395991127 2.0908163170 1.9279808690 1.7389134338 1.4925980081 1.4544216021 1.1389921324 0.9424555465 0.9006052121 0.8675263605 0.7064801164 0.6576085753 0.6324160392 0.5651691605 0.5034886167 0.4766729120 0.4293606605 0.4209551147 0.4103232557 0.3169573120 0.2968788057 0.2697877464 0.2565691523 0.2506652476 0.2490055217 0.2349257771 0.1993302495 0.2003162492 0.1704802399 0.1516401388 0.1335697579 0.1300024935 0.1011421518 0.0838022856 0.0681307514 0.0502678560 0.0321011260 0.0218521039 0.0073922235 0.0137143013 kette( 12) angstroem,degree in Vri2 1 ch2 1.08245861 2 cc3 1.50863062 3 cch3 108.862135 4 oc4 1.23085171 5 occ4 120.240841 6 hc5 1.08133279 7 hcc5 108.660608 8 dih5 -52.7144404 9 hc6 1.08058308 10 hcc6 113.492532 11 dih6 -174.327118 12 nc7 1.35278763 13 ncc7 115.149806 14 dih7 -115.778743 15 cn8 1.46485662 16 cnc8 130.059683 17 dih8 181.706801 18 cc9 1.53292273 19 ccn9 104.76323 20 dih9 132.159487 21 oc10 1.23507017 22 occ10 117.953511 23 dih10 51.8359466 24 hc11 1.08573275 25 hcn11 107.242737 26 dih11 -117.144962 27 hn12 0.994387524 28 hnc12 117.805448 29 dih12 -1.24809852 30 cc13 1.52656102 31 ccn13 115.825015 32 dih13 3.05751598 33 hc14 1.07688369 34 hcc14 110.426352 35 dih14 -58.6365672 36 hc15 1.08464721 37 hcc15 108.890458 38 dih15 -177.370554 39 hc16 1.07995597 40 hcc16 112.728143 41 dih16 60.5466401 42 nc17 1.34216948 43 ncc17 119.106079 44 dih17 -127.740102 45 cn18 1.45531465 46 cnc18 122.937289 47 dih18 179.789898 48 hc19 1.08233409 49 hcn19 110.564347 50 dih19 120.374625 51 hn20 0.990106085 52 hnc20 119.32282 53 dih20 2.43903893 54 hc21 1.07678638 55 hcn21 108.58225 56 dih21 0.709635127 57 hc22 1.08279616 58 hcn22 110.532248 Energy -492.626767 at iter 2kete( 12) iterNT= 2 Diag of Hessian 0.37826650000000 0.32924920000000 0.25558490000000 0.80795760000000 0.65684340000000 0.38104380000000 0.25830760000000 0.20298060000000 0.38018560000000 0.27420730000000 0.19319520000000 0.52645700000000 0.71148500000000 0.13160020000000 0.38249810000000 0.61078730000000 0.05647390000000 0.31037620000000 0.56095040000000 0.39737990000000 0.79133250000000 0.69101270000000 0.17643170000000 0.36138960000000 0.32110480000000 0.27215520000000 0.53148520000000 0.34175520000000 0.05864860000000 0.31770980000000 0.59198460000000 0.34194110000000 0.39267040000000 0.27088230000000 0.20461150000000 0.36942630000000 0.27438510000000 0.22393650000000 0.38290370000000 0.26670320000000 0.20536300000000 0.55484210000000 0.73158180000000 0.14666470000000 0.38696010000000 0.44018020000000 0.05596870000000 0.37355790000000 0.29766900000000 0.20988300000000 0.54856300000000 0.31957820000000 0.04302520000000 0.39400700000000 0.29347570000000 0.21830720000000 0.37267880000000 0.29801170000000 eigenvalues of H -0.00490613738 0.00329001121 0.0180706923 0.0251795021 0.0302817128 0.0584987283 0.0761380888 0.0828009698 0.0848044724 0.126450619 0.143351007 0.144366748 0.149253482 0.181536468 0.185467163 0.207105122 0.213348308 0.222666065 0.241173174 0.262131185 0.264548355 0.276066207 0.279104853 0.281666707 0.28606392 0.307579486 0.32824334 0.345667497 0.352298245 0.356330332 0.35696262 0.36352788 0.367167883 0.377053806 0.38115766 0.382263017 0.38365061 0.393920552 0.395190893 0.402841275 0.406763106 0.407015048 0.41358611 0.431924685 0.466153582 0.489667834 0.494331046 0.520601351 0.531236584 0.545092665 0.559418604 0.597210215 0.698067712 0.792290954 0.833090572 0.887638744 1.18895743 1.28325824 first 10 eigenvector componentes phi psi of H 1 -0.063773316 -0.000907072468 2 0.723134541 0.0175745831 3 -0.352283629 0.00963515085 4 -0.0637580453 0.00365206632 5 0.0812926474 0.0232388838 6 -0.0528049025 0.00465314877 7 -0.269850784 0.00176138482 8 0.0123868851 0.00866136648 9 -0.104335391 -0.0105040685 10 -0.358550678 -0.00326669904 det of Hessian -2.70396835E-36 grad -0.00000370000000 0.00002590000000 0.00001100000000 -0.00005190000000 0.00019610000000 0.00002390000000 0.00006050000000 -0.00007840000000 0.00008640000000 -0.00011790000000 0.00026950000000 -0.00004570000000 -0.00003870000000 -0.00053570000000 -0.00018770000000 0.00038640000000 0.00051760000000 0.00001900000000 -0.00125350000000 -0.00048380000000 0.00006900000000 -0.00014570000000 0.00081030000000 0.00000980000000 -0.00024730000000 0.00006560000000 0.00003870000000 0.00014790000000 0.00004380000000 -0.00012500000000 0.00026960000000 -0.00124910000000 0.00012000000000 -0.00010180000000 -0.00007440000000 0.00001150000000 -0.00002330000000 0.00028060000000 -0.00013740000000 0.00008970000000 -0.00005630000000 0.00031490000000 -0.00119080000000 0.00210810000000 0.00004650000000 0.00075990000000 -0.00056550000000 -0.00002920000000 -0.00003740000000 0.00027650000000 0.00000700000000 0.00000540000000 0.00033180000000 0.00005680000000 -0.00007420000000 0.00020440000000 0.00032570000000 -0.00002930000000 gradcont 0.00000910973333 0.00000121038198 -0.00004091215046 -0.00017480766863 0.00015428539427 0.00013682239490 -0.00010121330817 -0.00014722299803 -0.00004312481388 0.00002423231172 -0.00001577687713 -0.00047556448395 0.00025226667477 0.00021601336564 0.00008933682073 0.00064419577529 0.00054420791044 -0.00055082785409 0.00037069392232 -0.00067817558075 -0.00043159254023 0.00029579424656 0.00022935783530 0.00017069283800 -0.00040064752310 -0.00040453046328 0.00079882063262 -0.00019307614662 -0.00085604079767 0.00005338102791 -0.00045439900380 -0.00120763877443 0.00019748413856 0.00019949667421 0.00054966469421 -0.00002235958722 -0.00004158846570 0.00056951228757 -0.00007453479373 -0.00002428052478 0.00056067778472 0.00052291895522 -0.00037591386202 -0.00010449341235 0.00001612002475 -0.00016210932808 0.00000112093952 0.00003698753155 -0.00006073282802 0.00009234684781 -0.00009062983500 0.00013595674931 0.00023883750328 0.00011665005823 -0.00000888572558 0.00020371279468 -0.00011396702413 0.00005038438111 full gradient norm 0.00152183352 projector by dyadic product print rgeq leave out rgrad -0.00000112602251 0.00000078152999 0.00000123663710 -0.00000161868105 -0.00000191875124 -0.00000046402833 0.00000005590785 0.00000028382921 0.00000083743783 0.00000045858574 -0.00000289782499 -0.00000367316060 -0.00001065252112 -0.00000075647077 0.00000104355648 0.00002564374074 -0.00000935532322 -0.00000070424149 0.00001152117975 -0.00000335378733 -0.00000014236092 0.00000252560043 -0.00000485204454 0.00000025853171 0.00000255333247 -0.00000127903588 -0.00000048658838 0.00000211524029 0.00000181753952 -0.00000060588083 0.00000527913887 0.00000695663745 -0.00000093256323 0.00000169164677 0.00000153233603 -0.00000003851979 -0.00000270818006 -0.00000204935604 -0.00000080167720 0.00000045398728 0.00000046064160 -0.00000445072477 0.00000308176733 -0.00000748760428 -0.00000098544685 -0.00000430504176 0.00000201765819 -0.00000008742698 -0.00000029922097 -0.00000184460058 0.00000025440381 -0.00000125683834 -0.00000219576912 -0.00000036005190 0.00000119978896 -0.00000107441018 -0.00000141703617 PES reduced grad norm 3.60926622E-05 tang from rgeq is 0.00021158061635 -0.00046599789678 -0.00233557076465 0.00050682381888 -0.00134830223031 -0.00023344988690 0.00105342799020 0.00001591362836 -0.00037097912645 0.00093412028531 -0.00332631657351 0.00044107525086 0.00065502134334 0.01030757591196 -0.00571917896879 -0.00073883650919 0.02369703303415 0.00191362109548 0.02554554738550 -0.25806278184202 -0.00045803007292 0.00056418715830 -0.16463102709725 0.00168788205367 -0.01879795593342 -0.26568562341779 -0.00116469220873 -0.00270818552559 -0.12875846333049 0.00181855515089 0.00374228646218 -0.28996096449702 0.00183742024101 -0.00266283210732 0.10092007539431 0.00021014193272 -0.00078252462091 0.11068001705707 -0.00314236990557 0.00382923876251 0.10381519749500 0.00036617996407 0.00166608791341 -0.20619264445201 0.00004634686715 -0.00250997452922 0.04395501904568 0.00005621497063 0.00048696177586 -0.00301332257453 -0.00007215405683 0.00163199209337 0.04791891846135 -0.00022408594807 -0.00069124928245 -0.00282104595344 -0.00087593937877 0.00045798635469 test: rgeq*tang gives 2.13269496E-19 -1.69147186E-18 -2.44145005E-18 1.02967443E-18 -1.11908934E-18 -2.53444831E-19 -1.20768369E-18 1.20764771E-18 -9.79845066E-19 3.79583257E-19 -3.09726862E-18 -9.26548165E-19 -1.58278694E-18 5.25435713E-18 1.99793896E-19 -1.67956046E-18 1.10802497E-19 -1.34132961E-17 -2.14697441E-17 5.56189362E-17 -2.95978723E-17 2.33738742E-18 -1.21657225E-17 2.78583181E-18 2.0093792E-17 2.40782615E-17 1.09917679E-17 -5.47601506E-18 -5.26309216E-18 8.01113174E-18 -3.32346504E-17 -5.98742179E-17 -5.32278151E-18 -8.20065536E-18 -1.54953858E-17 -1.93140552E-17 -2.38603887E-18 7.01383316E-18 3.09555801E-18 -1.36766969E-17 -9.21098699E-19 -1.13405006E-17 2.67755585E-17 -1.31160934E-17 3.24583025E-18 -9.68751582E-18 9.77814834E-18 1.748276E-18 5.23466361E-18 -3.76082629E-18 -3.19860817E-18 -1.77305172E-18 -5.12261704E-18 -6.70426578E-19 9.75781955E-19 -3.0798118E-18 -3.26446498E-18 tang * gmat * told 0.981526386 tcov is -0.00087834508153 -0.00255858524014 -0.00529572605328 -0.00068131578222 -0.00423831502945 -0.17037407842784 0.39952774076775 0.44706153814867 0.03347909076075 -0.17739455994972 -0.15054770091360 0.04156981441761 -0.03915124862670 -0.34895023924292 0.09740451503988 0.21102719005451 -2.39363723691884 0.19965179650476 1.98424075240369 -1.14165746115959 -0.03057408625797 0.29261969918461 -1.00291848286047 -0.08355738777490 0.23141745867985 -0.24789093536017 0.03331967369403 0.03910203938592 0.55919362798888 -0.03615539775608 -0.98808538271210 0.20344630867606 -0.00143929377003 -0.11798231042814 0.15643471681500 -0.06319596138415 0.06870332126001 0.00898061240619 0.05246852431941 -0.00903397102146 -0.06958506112759 0.16553314179914 -0.09200973140039 -2.94582453079668 0.00844406984185 0.07424396423039 0.59731312839215 0.13451859953157 -0.06267622499746 -0.35663628494099 0.05720927163683 0.10039665583897 -0.47148324292904 -0.10440637975768 0.19356589335947 -0.34048203610609 -0.34685079581986 0.04784413314257 detK is 5.74103028E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 12 |rgnorm| 3.60926622E-05 pred-step length 0.351111 pred-step by tangent would be 0.00007428828179 -0.00016361698754 -0.00082004458675 0.00017795141787 -0.00047340374439 -0.00008196682324 0.00036987015507 0.00000558744997 -0.00013025485207 0.00032797990749 -0.00116790633844 0.00015486637241 0.00022998519888 0.00361910328602 -0.00200806664691 -0.00025941362558 0.00832028896566 0.00067189341646 0.00896932268807 -0.09060868139533 -0.00016081939693 0.00019809231734 -0.05780376455514 0.00059263395575 -0.00660016910574 -0.09328514492384 -0.00040893624610 -0.00095087372808 -0.04520851281843 0.00063851471758 0.00131395794202 -0.10180848420551 0.00064513845824 -0.00093494964403 0.03543414859177 0.00007378314414 -0.00027475300217 0.03886097146892 -0.00110332063992 0.00134448785114 0.03645065780767 0.00012856981337 0.00058498179337 -0.07239650558619 0.00001627289487 -0.00088127966693 0.01543309069215 0.00001973769455 0.00017097763608 -0.00105801070247 -0.00002533408305 0.00057301037590 0.01682485937988 -0.00007867904131 -0.00024270522681 -0.00099050026576 -0.00030755195122 0.00016080404698 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.224636902 Ag is ... 0.00001136390450 -0.00002496004249 -0.00012395457114 0.00002698601800 -0.00007231702074 -0.00001231164245 0.00005539679809 0.00000130498629 -0.00001982215768 0.00004978182081 -0.00017556593241 0.00002396899629 0.00003594403970 0.00054691942914 -0.00030251422841 -0.00004238438733 0.00126437793320 0.00010154712407 0.00135423330482 -0.01369667482511 -0.00002435228358 0.00002966737406 -0.00872439439751 0.00008928104743 -0.00099780914920 -0.01410172423669 -0.00006181341310 -0.00014268825126 -0.00682923133880 0.00009652669863 0.00019932803752 -0.01538946085860 0.00009755768805 -0.00014164618559 0.00535048027947 0.00001116727741 -0.00004158416371 0.00586871597091 -0.00016667961796 0.00020366578687 0.00550416634752 0.00001976608169 0.00008844742201 -0.01092821056696 0.00000251233085 -0.00013295615956 0.00233077707777 0.00000303174009 0.00002580518356 -0.00015959729867 -0.00000379835437 0.00008649968784 0.00254140720959 -0.00001184698594 -0.00003684535702 -0.00014931368209 -0.00004642939593 0.00002465695026 tang*gmat*Ag 0.0529970263 pred-step length set to 0.351111 pred-step by Branin used 0.00007528702363 -0.00016536282123 -0.00082121164637 0.00017878511514 -0.00047910762075 -0.00008156588399 0.00036700942408 0.00000864566692 -0.00013132381154 0.00032980962824 -0.00116314216635 0.00015879703928 0.00023813292038 0.00362339686797 -0.00200418754453 -0.00028080087877 0.00837663245992 0.00067276002955 0.00897193343985 -0.09074186437512 -0.00016133635663 0.00019654937183 -0.05780000060475 0.00059149602369 -0.00661058714212 -0.09342535794131 -0.00040952015140 -0.00094532418336 -0.04524435250488 0.00063949920018 0.00132056853052 -0.10195674409071 0.00064632960998 -0.00093842039226 0.03544747627151 0.00007398434912 -0.00027549931584 0.03888084045863 -0.00110426942890 0.00134930656131 0.03646566211012 0.00013095230242 0.00058597317046 -0.07240050696918 0.00001664444750 -0.00088084808562 0.01544163530057 0.00002008558659 0.00017096196681 -0.00105734834297 -0.00002516448420 0.00057306923340 0.01683708135584 -0.00007848748732 -0.00024410423934 -0.00098921833675 -0.00030759947228 0.00016335480432 along NT |Ag| = 0.0529970728 at node 12 ketten-point nach predictor phi & psi is { 126.960361, -131.888346 }, smallest SVD of gmat(i,j) is 0.00745701494 Product of SVD of gmat(i,i) is 1.75223759E-14 vector of singular values 2.6553734162 2.1667217386 1.6616435247 0.7926202125 0.3257946684 7.8146202026 5.2845592948 4.5145326815 4.1673504307 3.8165868067 3.7018925491 3.4025600901 3.1854497521 3.0827686917 2.9062491440 2.8055946246 2.6944094070 2.7285836099 2.3349885959 2.0950428352 1.9369349667 1.7392353412 1.4869415985 1.4509464832 1.1367594818 0.9464416634 0.9052031571 0.8632652409 0.7067072342 0.6584831358 0.6330858904 0.5666358921 0.5034949680 0.4782721231 0.4268638653 0.4218524939 0.4091280184 0.3182074628 0.2963022907 0.2709534491 0.2565293803 0.2509964621 0.2492976025 0.2350748084 0.1988720159 0.2007887551 0.1712646425 0.1516020675 0.1342898585 0.1309808303 0.1011005256 0.0837363267 0.0675812994 0.0502253743 0.0316942376 0.0212250010 0.0074570149 0.0143898865 13 1.08249844866865 1.50854311559975 108.81508271893814 1.23094632203247 120.21339032205000 1.08128962532006 108.68163571033168 -52.71394508517177 1.08051358212762 113.51142860165756 -174.39376151672499 1.35287166095418 115.16344965216983 -115.57113747829781 1.46379605484961 130.04359402123575 182.18674680191356 1.53327873502403 105.27728438384625 126.96036138140737 1.23498479068992 117.96477275089767 48.52425050679473 1.08604575825938 106.86397872768724 -122.49784059008256 0.99417081487233 117.75128519655576 -3.84040898867398 1.52689942446659 115.90067839167851 -2.78417519297820 1.07722571002953 110.37258441472059 -56.60557644121530 1.08468636000602 108.87467294511603 -175.14284582070138 1.07937161947435 112.80545247089448 62.63596868461904 1.34223877993648 119.13965281333559 -131.88834573080186 1.45532346273645 122.88682013772029 180.67463861222592 1.08234471678919 110.57414252585718 120.31404302104620 0.99009276900311 119.35565458544636 3.40373264322447 1.07674484475235 108.56826363763982 0.65295709084475 1.08263338863922 110.54160803445923 smallest SVD of gmat(i,j) is 0.00745701494 Product of SVD of gmat(i,i) is 1.75223759E-14 vector of singular values 2.6553734162 2.1667217386 1.6616435247 0.7926202125 0.3257946684 7.8146202026 5.2845592948 4.5145326815 4.1673504307 3.8165868067 3.7018925491 3.4025600901 3.1854497521 3.0827686917 2.9062491440 2.8055946246 2.6944094070 2.7285836099 2.3349885959 2.0950428352 1.9369349667 1.7392353412 1.4869415985 1.4509464832 1.1367594818 0.9464416634 0.9052031571 0.8632652409 0.7067072342 0.6584831358 0.6330858904 0.5666358921 0.5034949680 0.4782721231 0.4268638653 0.4218524939 0.4091280184 0.3182074628 0.2963022907 0.2709534491 0.2565293803 0.2509964621 0.2492976025 0.2350748084 0.1988720159 0.2007887551 0.1712646425 0.1516020675 0.1342898585 0.1309808303 0.1011005256 0.0837363267 0.0675812994 0.0502253743 0.0316942376 0.0212250010 0.0074570149 0.0143898865 kette( 13) angstroem,degree in Vri2 1 ch2 1.08249845 2 cc3 1.50854312 3 cch3 108.815083 4 oc4 1.23094632 5 occ4 120.21339 6 hc5 1.08128963 7 hcc5 108.681636 8 dih5 -52.7139451 9 hc6 1.08051358 10 hcc6 113.511429 11 dih6 -174.393762 12 nc7 1.35287166 13 ncc7 115.16345 14 dih7 -115.571137 15 cn8 1.46379605 16 cnc8 130.043594 17 dih8 182.186747 18 cc9 1.53327874 19 ccn9 105.277284 20 dih9 126.960361 21 oc10 1.23498479 22 occ10 117.964773 23 dih10 48.5242505 24 hc11 1.08604576 25 hcn11 106.863979 26 dih11 -122.497841 27 hn12 0.994170815 28 hnc12 117.751285 29 dih12 -3.84040899 30 cc13 1.52689942 31 ccn13 115.900678 32 dih13 -2.78417519 33 hc14 1.07722571 34 hcc14 110.372584 35 dih14 -56.6055764 36 hc15 1.08468636 37 hcc15 108.874673 38 dih15 -175.142846 39 hc16 1.07937162 40 hcc16 112.805452 41 dih16 62.6359687 42 nc17 1.34223878 43 ncc17 119.139653 44 dih17 -131.888346 45 cn18 1.45532346 46 cnc18 122.88682 47 dih18 180.674639 48 hc19 1.08234472 49 hcn19 110.574143 50 dih19 120.314043 51 hn20 0.990092769 52 hnc20 119.355655 53 dih20 3.40373264 54 hc21 1.07674484 55 hcn21 108.568264 56 dih21 0.652957091 57 hc22 1.08263339 58 hcn22 110.541608 Energy -492.626804 at iter 2kete( 13) iterNT= 1 Diag of Hessian 0.37816610000000 0.32940170000000 0.25555200000000 0.80750620000000 0.65619810000000 0.38114050000000 0.25841250000000 0.20294680000000 0.38035230000000 0.27408690000000 0.19296530000000 0.52616290000000 0.71034000000000 0.13173760000000 0.38381240000000 0.60653610000000 0.05573250000000 0.30967880000000 0.57056280000000 0.38341290000000 0.79150220000000 0.69609400000000 0.17734700000000 0.36061710000000 0.32240760000000 0.27319720000000 0.53243360000000 0.34211930000000 0.05758850000000 0.31754310000000 0.59626290000000 0.33192910000000 0.39158970000000 0.26952160000000 0.20429470000000 0.36915270000000 0.27473730000000 0.22459200000000 0.38466300000000 0.26801350000000 0.20457500000000 0.55493100000000 0.72964550000000 0.14556460000000 0.38700380000000 0.44131030000000 0.05591030000000 0.37351360000000 0.29763150000000 0.20975940000000 0.54859250000000 0.31933030000000 0.04275670000000 0.39410440000000 0.29354420000000 0.21840620000000 0.37305360000000 0.29781120000000 eigenvalues of H -0.00487298843 0.00340201176 0.0179569398 0.0251227643 0.0301045522 0.0583665126 0.0760623791 0.0820233664 0.0834071413 0.126047823 0.143240335 0.144640757 0.149375077 0.181471781 0.185190243 0.207098876 0.213271923 0.222548098 0.24104833 0.262297004 0.264098428 0.276216718 0.280395418 0.281100739 0.284814229 0.307817747 0.328724547 0.346022447 0.352482109 0.356290841 0.357316838 0.363402725 0.367191406 0.377051598 0.381196113 0.382359445 0.383766234 0.394057511 0.395088537 0.402370386 0.406818704 0.407723718 0.413600965 0.432246969 0.466214311 0.489146673 0.494386173 0.520740546 0.53297184 0.545032678 0.556097048 0.597990744 0.697242286 0.793216741 0.83279415 0.886113262 1.18929882 1.27655203 first 10 eigenvector componentes phi psi of H 1 -0.0648789715 -0.000595515315 2 0.726682042 0.016447693 3 -0.355278742 0.0088771313 4 -0.0637097216 0.00552317494 5 0.0786553629 0.02496942 6 -0.0534074869 0.0040637088 7 -0.268695529 0.000826683813 8 0.0128413953 0.00815444792 9 -0.104504536 -0.00934836498 10 -0.364779207 -0.00313376893 det of Hessian -2.63358863E-36 grad 0.00000350000000 0.00000980000000 -0.00000660000000 0.00002000000000 -0.00028060000000 0.00001940000000 0.00003230000000 -0.00004470000000 0.00004780000000 -0.00006690000000 0.00018040000000 0.00005580000000 -0.00034490000000 -0.00033680000000 0.00001710000000 0.00112700000000 0.00042040000000 0.00000730000000 -0.00102430000000 -0.00016130000000 0.00006100000000 -0.00017510000000 0.00046470000000 0.00001450000000 -0.00012160000000 0.00003920000000 0.00003080000000 0.00046690000000 -0.00003540000000 -0.00006980000000 0.00067630000000 -0.00088900000000 0.00001720000000 0.00002630000000 -0.00004880000000 0.00002120000000 -0.00011580000000 0.00017570000000 -0.00011920000000 0.00013590000000 -0.00005920000000 0.00013290000000 -0.00047400000000 0.00140520000000 0.00002910000000 0.00043790000000 -0.00036350000000 -0.00002540000000 -0.00001860000000 0.00017240000000 -0.00001230000000 0.00000140000000 0.00020090000000 0.00003190000000 -0.00004470000000 0.00013340000000 0.00022020000000 -0.00002660000000 gradcont -0.00003481269127 0.00011570270309 0.00003786201461 0.00011925106410 -0.00022346138818 0.00016149179747 -0.00012986699266 0.00001630240367 -0.00015305008328 0.00014407080163 0.00002050390816 -0.00039131775768 0.00005759718834 0.00003039994379 0.00027255420527 0.00050433395657 0.00034387477431 -0.00041042749668 0.00032635813492 -0.00051171317167 -0.00011823750665 0.00007696406656 0.00025281447589 0.00002670795431 -0.00014517194222 -0.00017685992356 0.00063038523926 0.00011053913327 -0.00052414629131 0.00013391237022 -0.00041477884627 -0.00072428277539 0.00005630945344 0.00014633562485 0.00033833341965 -0.00005014518128 -0.00004471372369 0.00029941392188 -0.00002897070024 -0.00001123842812 0.00029415349326 0.00017843310203 -0.00010054381997 0.00010870560640 -0.00001883062172 -0.00002509176762 0.00003417047152 0.00001392923871 -0.00000981794800 0.00001669054037 -0.00000142219716 0.00003111455866 0.00008755514680 0.00004807751778 -0.00001743183024 0.00005974450876 -0.00004602340835 0.00001551132359 full gradient norm 0.00112385017 projector by dyadic product print rgeq leave out rgrad 0.00000502016103 -0.00000503467492 -0.00001236612806 0.00004969555952 -0.00039754756098 0.00000501088952 -0.00000339757464 0.00000176975025 -0.00000273224957 0.00000300119792 0.00001952502705 0.00008062056034 -0.00032833548666 -0.00002086860151 0.00012856973932 0.00091394156809 0.00010918634266 -0.00000433709482 -0.00027719327079 0.00012244592003 0.00002016532945 -0.00008755969214 -0.00001671927388 0.00000886492030 0.00002596045906 -0.00000029797723 0.00000765685873 0.00038080122416 -0.00006019435067 0.00000366571345 0.00052019518754 -0.00014718762474 -0.00005422135896 0.00008742095746 -0.00000395524948 0.00001438548502 -0.00010363871172 0.00000877059259 -0.00003852662647 0.00008319234757 -0.00002567782822 -0.00005570480699 0.00023109262337 0.00015575867784 0.00000105564988 -0.00001343056927 -0.00002833070152 -0.00000820645450 0.00000331128664 0.00000801293087 -0.00001628387030 -0.00000253145095 0.00000364600091 -0.00000185805884 -0.00000016976555 0.00001204921395 0.00002700850023 PES reduced grad norm 0.00133989008 tang from rgeq is 0.00019594449812 -0.00073356869188 -0.00191965798840 0.00009551988437 -0.00035791352792 -0.00023782910869 0.00114209602999 -0.00038508008321 -0.00033738583655 0.00048035188108 -0.00319966749963 0.00141361973176 0.00116017298470 0.01021695979782 -0.00652414327216 -0.00734479442770 0.02188497534828 0.00180991893509 0.02654188611639 -0.22633685551990 -0.00103054233659 0.00345034584548 -0.16926422380350 0.00183392501419 -0.01599113593020 -0.23095654472853 -0.00139919244856 -0.00523964198725 -0.11516483429848 0.00260506692456 -0.00040649862066 -0.25396528650466 0.00168482719613 -0.00342264673980 0.09704133575483 0.00008400923115 0.00155843376168 0.10548913201472 -0.00254269335097 0.00144369282840 0.09951907195510 0.00120275685931 -0.00133804507620 -0.21214074032006 -0.00005265807353 -0.00229811565232 0.04521691525156 0.00010226846682 0.00048115230660 -0.00281785683285 -0.00015969177351 0.00165301812357 0.05033857517066 -0.00019328086314 -0.00053990843684 -0.00262084240919 -0.00078988711778 0.00055555018148 test: rgeq*tang gives 2.40420045E-19 3.14990377E-20 -1.03901826E-18 -1.10733676E-18 4.32878835E-18 1.61730353E-19 -1.80894474E-19 -3.60922062E-19 2.58318579E-19 -1.3179568E-18 1.81388135E-18 -1.71592993E-18 1.48143415E-18 -4.7583664E-18 -3.55457376E-18 4.48292187E-19 4.02245359E-18 -6.53777748E-18 4.51214451E-18 -3.58904271E-17 -2.78851717E-17 2.45639555E-18 -1.79789096E-17 -2.2408389E-18 -1.52770862E-17 -2.62455012E-17 -1.35870636E-17 5.92396314E-18 3.81148944E-18 1.68306902E-17 6.62113082E-18 -6.82912902E-17 8.91660996E-19 -1.04777976E-18 1.01000374E-17 7.87906077E-20 -7.84120899E-18 -1.91494893E-17 -2.15890583E-18 2.65824615E-17 -2.2703527E-18 7.77999762E-19 -3.74176804E-17 1.81758447E-17 2.21312768E-17 6.44422666E-18 2.50806456E-18 6.49250754E-18 4.71627945E-18 8.19250267E-18 -1.0875903E-18 -1.02003943E-18 8.95377353E-18 4.66715154E-19 1.60597447E-18 1.34170019E-18 1.29426634E-18 tang * gmat * told 0.984450851 tcov is -0.00073333909214 -0.00201992886501 -0.00410044307698 -0.00055285193289 -0.00240698606866 -0.17075001452270 0.37188799868336 0.41756659733930 0.03003963998819 -0.15919201233912 -0.18315809807195 -0.00317780841451 -0.18962261074459 -0.24342924480835 0.09356501215717 0.42800592153962 -2.31648254314393 0.19118339973347 2.21031156189367 -0.92467354490268 -0.03063671021799 0.32507464308894 -1.07118587749479 -0.09575038354650 0.23320239591981 -0.25374731510473 0.03094738200680 0.04457326065864 0.46114736095575 -0.02682197160536 -1.13509502483096 0.38054644835735 -0.00494590535599 -0.11520041008729 0.17845809412022 -0.07139536467751 0.09335851951708 -0.01937015208503 0.06663654463430 -0.02610373001180 -0.08085307261914 0.14161700678248 -0.09899549720879 -3.22179561673629 -0.00947200922453 0.01575798543153 0.70962933404544 0.14275904663704 -0.06985905674819 -0.38573530093821 0.05870388528604 0.10420964369283 -0.50248507841626 -0.10963976829360 0.20488999803291 -0.36299789712436 -0.40770657061447 0.04571303572881 detK is 5.43604063E-35 dstep by linsolve dstep norm Chartesian whould be 0.0181085844 dstep norm by gmat whould be 0.034579988 dstep is -0.00001881050596 0.00001054272126 0.00013272026226 -0.00008428342609 0.00027347533331 -0.00000252029285 0.00004175395847 -0.00010868409780 0.00003122725265 -0.00010785176955 0.00001895168835 0.00009056290019 -0.00007288603494 -0.00021909515532 -0.00015866376425 -0.00063083012277 -0.00089639143517 -0.00000915725175 -0.00012084437965 0.00939918405593 -0.00010235225509 0.00063787181690 -0.00044347493328 0.00004394039766 0.00076565722399 0.01009735399496 -0.00001451088480 -0.00059400223099 0.00364036359153 0.00012426755831 -0.00086127062168 0.01057602073948 -0.00004571260288 -0.00014646449949 -0.00131514788131 -0.00003451446381 0.00051921551009 -0.00164923090686 0.00015436174489 -0.00051830534206 -0.00147422738328 0.00019333464131 -0.00076134671094 -0.00071363813370 -0.00001436071207 0.00012570266707 0.00017094097841 0.00002013337570 -0.00003916391082 0.00009544765379 -0.00001250695734 -0.00001551660494 0.00060603307777 0.00002617015601 0.00004045329575 0.00009489402270 -0.00000093855901 0.00004522579720 dstep phi & psi is 0.00939918405593 -0.00071363813370 point nach dstep addition in Bohr/radian 2.04560733379386 2.85074463926401 1.89931417482596 2.32606776018769 2.09839292518536 2.04333927833539 1.89689411886309 -0.92014058042263 2.04190651639487 1.98104030062514 -3.04372635813831 2.55664816622412 2.00990847278009 -2.01731594880146 2.76601572050950 2.26905803909276 3.17886216912389 2.89746849800186 1.83731438144343 2.22527549251836 2.33368129312106 2.05951154173816 0.84646445691236 2.05237353009239 1.86589392335535 -2.12789327432348 1.87869655175360 2.05455360698384 -0.06338741736480 2.88554676977688 2.02198715693843 -0.03801700295392 2.03561639708284 1.92621852255044 -0.98926882411680 2.04972618415213 1.90074071571455 -3.05846852811164 2.03987165365191 1.96830823922577 1.09172964787102 2.53665769956311 2.07861784845706 -2.30259949831355 2.75014914062880 2.14490530476211 3.15353823518549 2.04535576644918 1.92984367578528 2.09997161849074 1.87099216380771 2.08313362064733 0.06001237409946 2.03477957592249 1.89491410226741 0.01149114504390 2.04588020539652 1.92936023150235 ketten-point nach dstep addition phi & psi { 127.498895, -131.929234 }, Nr j in vri2 is = 13 hypo |dstep| 0.034579988 rg 0.00133989008 smallest SVD of gmat(i,j) is 0.00744308036 Product of SVD of gmat(i,i) is 1.7505639E-14 vector of singular values 2.6556228151 2.1667080243 1.6614101676 0.7927376930 0.3258262559 7.8097814842 5.2829958436 4.5094289061 4.1680938495 3.8166098029 3.7024434756 3.4024094906 3.1850660084 3.0826492688 2.9065757323 2.8046755585 2.6939306925 2.7288798597 2.3355079766 2.0940984657 1.9364552388 1.7390421805 1.4878266228 1.4510680107 1.1368462814 0.9465836612 0.9051603539 0.8633493587 0.7068470087 0.6583253820 0.6327391975 0.5666240864 0.5034904322 0.4780412218 0.4271110297 0.4217712340 0.4092669158 0.3180496697 0.2964176820 0.2708014556 0.2565039451 0.2509527788 0.2492492253 0.2350257701 0.1989619140 0.2007122401 0.1712618658 0.1515151728 0.1341739795 0.1312276689 0.1011532734 0.0837529109 0.0675567581 0.0502960684 0.0317050571 0.0212955568 0.0074430804 0.0143661940 13 1.08248849458023 1.50854869456609 108.82268702988037 1.23090172117603 120.22905930457087 1.08128829163887 108.68402803594874 -52.72017222532430 1.08053010687367 113.50524915040144 -174.39267566495943 1.35291958476432 115.15927358994992 -115.58369070610645 1.46371209362378 130.00745011733125 182.13538735548863 1.53327388921638 105.27036051086102 127.49889496285068 1.23493062822350 118.00132011415931 48.49884126460108 1.08606901051026 106.90784765551561 -121.91930481744039 0.99416313604483 117.71725137543483 -3.63183151737057 1.52696518400895 115.85133121965539 -2.17821383586928 1.07720151996829 110.36419261698647 -56.68092886483388 1.08466809574320 108.90442180273247 -175.23733979183888 1.07945330417018 112.77575576206532 62.55150167686003 1.34234108819543 119.09603085971472 -131.92923418427944 1.45531586337692 122.89402237007283 180.68443280891034 1.08235537090995 110.57189859904034 120.31951176881526 0.99008615060807 119.35476554946398 3.43845578109492 1.07675869339882 108.57058144077142 0.65839411788842 1.08263289197532 110.54419928178376 smallest SVD of gmat(i,j) is 0.00744308036 Product of SVD of gmat(i,i) is 1.7505639E-14 vector of singular values 2.6556228151 2.1667080243 1.6614101676 0.7927376930 0.3258262559 7.8097814842 5.2829958436 4.5094289061 4.1680938495 3.8166098029 3.7024434756 3.4024094906 3.1850660084 3.0826492688 2.9065757323 2.8046755585 2.6939306925 2.7288798597 2.3355079766 2.0940984657 1.9364552388 1.7390421805 1.4878266228 1.4510680107 1.1368462814 0.9465836612 0.9051603539 0.8633493587 0.7068470087 0.6583253820 0.6327391975 0.5666240864 0.5034904322 0.4780412218 0.4271110297 0.4217712340 0.4092669158 0.3180496697 0.2964176820 0.2708014556 0.2565039451 0.2509527788 0.2492492253 0.2350257701 0.1989619140 0.2007122401 0.1712618658 0.1515151728 0.1341739795 0.1312276689 0.1011532734 0.0837529109 0.0675567581 0.0502960684 0.0317050571 0.0212955568 0.0074430804 0.0143661940 kette( 13) angstroem,degree in Vri2 1 ch2 1.08248849 2 cc3 1.50854869 3 cch3 108.822687 4 oc4 1.23090172 5 occ4 120.229059 6 hc5 1.08128829 7 hcc5 108.684028 8 dih5 -52.7201722 9 hc6 1.08053011 10 hcc6 113.505249 11 dih6 -174.392676 12 nc7 1.35291958 13 ncc7 115.159274 14 dih7 -115.583691 15 cn8 1.46371209 16 cnc8 130.00745 17 dih8 182.135387 18 cc9 1.53327389 19 ccn9 105.270361 20 dih9 127.498895 21 oc10 1.23493063 22 occ10 118.00132 23 dih10 48.4988413 24 hc11 1.08606901 25 hcn11 106.907848 26 dih11 -121.919305 27 hn12 0.994163136 28 hnc12 117.717251 29 dih12 -3.63183152 30 cc13 1.52696518 31 ccn13 115.851331 32 dih13 -2.17821384 33 hc14 1.07720152 34 hcc14 110.364193 35 dih14 -56.6809289 36 hc15 1.0846681 37 hcc15 108.904422 38 dih15 -175.23734 39 hc16 1.0794533 40 hcc16 112.775756 41 dih16 62.5515017 42 nc17 1.34234109 43 ncc17 119.096031 44 dih17 -131.929234 45 cn18 1.45531586 46 cnc18 122.894022 47 dih18 180.684433 48 hc19 1.08235537 49 hcn19 110.571899 50 dih19 120.319512 51 hn20 0.990086151 52 hnc20 119.354766 53 dih20 3.43845578 54 hc21 1.07675869 55 hcn21 108.570581 56 dih21 0.658394118 57 hc22 1.08263289 58 hcn22 110.544199 Energy -492.626817 at iter 2kete( 13) iterNT= 2 Diag of Hessian 0.37818860000000 0.32938100000000 0.25553280000000 0.80770650000000 0.65710850000000 0.38114450000000 0.25838040000000 0.20293010000000 0.38031270000000 0.27414720000000 0.19300620000000 0.52619250000000 0.71163610000000 0.13156040000000 0.38418530000000 0.61033090000000 0.05559910000000 0.30977160000000 0.57108080000000 0.38409280000000 0.79171990000000 0.69551890000000 0.17710800000000 0.36055800000000 0.32219590000000 0.27293870000000 0.53247440000000 0.34195300000000 0.05764130000000 0.31741360000000 0.59952450000000 0.33272010000000 0.39169960000000 0.26986060000000 0.20448140000000 0.36918730000000 0.27458800000000 0.22458510000000 0.38444150000000 0.26799160000000 0.20473330000000 0.55458570000000 0.73093470000000 0.14579000000000 0.38701560000000 0.44112080000000 0.05590070000000 0.37348860000000 0.29765350000000 0.20978980000000 0.54862870000000 0.31941390000000 0.04277130000000 0.39407060000000 0.29354790000000 0.21839710000000 0.37305110000000 0.29780580000000 eigenvalues of H -0.00500942979 0.00344983571 0.0181228198 0.0251151196 0.0301026547 0.0583514924 0.076061573 0.0820748716 0.0834358149 0.125978655 0.143360803 0.144620215 0.149328842 0.181473203 0.185275736 0.207084597 0.213342774 0.222568501 0.24109205 0.262291974 0.264142071 0.2762239 0.280507127 0.281127779 0.28486837 0.307970919 0.328673705 0.346081373 0.352429735 0.356293009 0.357283053 0.363549214 0.367176033 0.377083939 0.381175627 0.382357114 0.383819698 0.394033709 0.395108129 0.402373018 0.406816219 0.40764203 0.413593574 0.432378127 0.466102989 0.489032804 0.494387178 0.520741172 0.532901237 0.545053824 0.556238915 0.597913897 0.698507087 0.793481077 0.833078172 0.887552648 1.19055155 1.28321637 first 10 eigenvector componentes phi psi of H 1 0.0649080338 0.00060093399 2 -0.727465751 -0.0163773644 3 0.355528887 -0.00885939515 4 0.0638316861 -0.00516580022 5 -0.0792017922 -0.0246747809 6 0.0534399064 -0.00418887859 7 0.269467105 -0.000815339066 8 -0.0126752637 -0.00826361448 9 0.104662482 0.00939171013 10 0.364492545 0.00336266822 det of Hessian -2.80657985E-36 grad -0.00000240000000 0.00001720000000 0.00000730000000 -0.00003410000000 0.00013100000000 0.00001600000000 0.00004040000000 -0.00005240000000 0.00005750000000 -0.00007880000000 0.00018050000000 -0.00003020000000 -0.00002420000000 -0.00035820000000 -0.00012570000000 0.00025560000000 0.00034680000000 0.00001260000000 -0.00083930000000 -0.00032310000000 0.00004620000000 -0.00009800000000 0.00054210000000 0.00000650000000 -0.00016580000000 0.00004400000000 0.00002580000000 0.00009920000000 0.00002880000000 -0.00008350000000 0.00018030000000 -0.00083540000000 0.00008040000000 -0.00006840000000 -0.00004980000000 0.00000770000000 -0.00001530000000 0.00018810000000 -0.00009190000000 0.00005990000000 -0.00003770000000 0.00021160000000 -0.00079730000000 0.00140950000000 0.00003140000000 0.00050860000000 -0.00037810000000 -0.00001940000000 -0.00002490000000 0.00018520000000 0.00000480000000 0.00000380000000 0.00022200000000 0.00003810000000 -0.00004990000000 0.00013670000000 0.00021770000000 -0.00001890000000 gradcont 0.00000629393262 0.00000030442224 -0.00002726913385 -0.00011559379063 0.00010294447200 0.00009148089829 -0.00006607071154 -0.00009573977053 -0.00002929297831 0.00001534627014 -0.00000848285764 -0.00034750449181 0.00018353689842 0.00014956015925 0.00008036642289 0.00046064088113 0.00037566092941 -0.00037594024475 0.00023866577951 -0.00049268917916 -0.00031940369450 0.00020862651060 0.00021751478822 0.00007432564476 -0.00023951417388 -0.00026780510787 0.00059082621171 -0.00015120119216 -0.00056772383584 0.00005897840420 -0.00035499649133 -0.00080265480863 0.00014037453608 0.00012930475626 0.00034617016520 -0.00002652468375 -0.00003086227164 0.00036121316009 -0.00004663070038 -0.00000956320379 0.00034566937488 0.00037784398787 -0.00026999059745 -0.00004145240511 0.00002003063661 -0.00012236174132 0.00001499175874 0.00002491673012 -0.00004343083898 0.00007330712106 -0.00007017105410 0.00010501745272 0.00019078643362 0.00007849409872 -0.00000391350695 0.00014844380452 -0.00007558331359 0.00003419181807 full gradient norm 0.00106505683 projector by dyadic product print rgeq leave out rgrad -0.00000067940940 0.00000040940900 0.00000077362187 -0.00000048915264 -0.00000136681458 -0.00000028627996 -0.00000000421368 0.00000019667464 0.00000030519532 0.00000031750212 -0.00000158594977 -0.00000210690869 -0.00000545149556 -0.00000061380930 0.00000046675535 0.00001445032817 -0.00000544642678 -0.00000057141768 0.00000631094789 -0.00000194286540 -0.00000001862329 0.00000108228612 -0.00000279324297 0.00000012194865 0.00000121594936 -0.00000070569018 -0.00000039450858 0.00000174930841 0.00000073657405 -0.00000034800958 0.00000361314486 0.00000421854616 -0.00000043809272 0.00000077960816 0.00000095742262 -0.00000001299233 -0.00000153527522 -0.00000083864680 -0.00000059003692 0.00000024297084 0.00000024198921 -0.00000187189549 0.00000075738362 -0.00000467714425 -0.00000034192999 -0.00000223741528 0.00000126056136 0.00000006047296 -0.00000009976311 -0.00000086110736 0.00000029086602 -0.00000064980327 -0.00000126146268 -0.00000010897740 0.00000050143836 -0.00000065059424 -0.00000096333264 PES reduced grad norm 2.02828437E-05 tang from rgeq is 0.00019531782468 -0.00070990944511 -0.00197608741491 0.00011479206352 -0.00044002084378 -0.00023918014965 0.00114905974116 -0.00035186073808 -0.00034046913001 0.00053107990841 -0.00323720534823 0.00135699775942 0.00110857144740 0.01016454153341 -0.00645155969987 -0.00678674666243 0.02091086580900 0.00178845052211 0.02642692808580 -0.22691093992593 -0.00101433151158 0.00336997516939 -0.16907269730407 0.00182233676463 -0.01607477461719 -0.23169483937426 -0.00138231544635 -0.00510602590972 -0.11604423414393 0.00260005946875 -0.00003117573962 -0.25459758335524 0.00168341771448 -0.00327501993077 0.09730018940083 0.00009186747374 0.00134393329822 0.10580515749014 -0.00259798486625 0.00163938875324 0.09986842840020 0.00119044354806 -0.00126611974504 -0.21157178846369 -0.00004557222722 -0.00233597114044 0.04479517992560 0.00009825503141 0.00050612907659 -0.00286312507761 -0.00015539273872 0.00165740582696 0.04978500326573 -0.00019703547735 -0.00055308112633 -0.00266635058470 -0.00080640698631 0.00054523268814 test: rgeq*tang gives -3.28015163E-19 1.11068519E-18 1.49715059E-18 1.32798884E-18 3.43281278E-18 -1.33004025E-19 1.10259867E-19 -5.64062732E-20 1.39395153E-18 -6.32190981E-19 9.7095122E-19 1.05561481E-18 1.26058355E-18 -5.4040702E-18 8.32527508E-19 2.73051658E-18 -6.22622156E-19 -4.88187439E-18 3.0921573E-17 -6.46367666E-17 5.09193856E-18 -4.84502846E-18 2.11529538E-17 1.62748116E-18 -2.07367959E-17 4.12858152E-17 1.92940209E-18 -3.31361936E-18 6.46844651E-18 -8.21701368E-19 1.61325506E-17 1.41945252E-17 9.46716814E-18 -3.35004178E-18 9.91282658E-18 -1.97056822E-17 -3.51693374E-18 -8.7836324E-19 -2.17779615E-18 1.52579751E-18 -1.80472016E-17 -9.42324154E-19 -4.977335E-17 3.81586225E-17 7.92145212E-18 8.80829562E-18 -8.18149124E-18 -3.60073706E-18 -3.59819596E-18 5.24482801E-18 1.40099249E-18 -1.8162504E-18 7.18162178E-18 5.75982404E-20 6.72205347E-18 3.73372123E-18 6.49420161E-18 tang * gmat * told 0.984938675 tcov is -0.00075453620758 -0.00208169595389 -0.00424091322113 -0.00057569118614 -0.00257878271861 -0.17112015911721 0.37407770999061 0.42139576273729 0.02957497252282 -0.15958369473718 -0.18324096235425 0.00051318641298 -0.17823723034866 -0.24744079577806 0.09438538444053 0.41034740547911 -2.32735329529143 0.19171636937425 2.19857231465091 -0.92735226917639 -0.03070259110334 0.32450479852681 -1.06767517551985 -0.09561719522974 0.23259790098899 -0.25314050726510 0.03101363073109 0.04306144830345 0.46286874847562 -0.02590809067208 -1.12921500207598 0.37251839901578 -0.00452572841829 -0.11488483488510 0.17927006723997 -0.07106601571207 0.09247555497718 -0.01591671062123 0.06609981355313 -0.02381698123907 -0.07884066657697 0.14256936110779 -0.09685862495131 -3.21434368244277 -0.00814488566709 0.01545736997448 0.70476461226903 0.14238891467943 -0.06924221620030 -0.38513773606033 0.05860735181585 0.10435986774652 -0.50177192783621 -0.10928389258031 0.20409085064896 -0.36224629558518 -0.40484207143865 0.04683320653942 detK is 5.76131434E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 13 |rgnorm| 2.02828437E-05 Agmin, Agminx, AgNT = 0.000250068525 0.000361004601 0.1 new xstart is 1.0824884946 1.5085486946 108.8226870299 1.2309017212 120.2290593046 1.0812882916 108.6840280359 -52.7201722253 1.0805301069 113.5052491504 -174.3926756650 1.3529195848 115.1592735899 -115.5836907061 1.4637120936 130.0074501173 182.1353873555 1.5332738892 105.2703605109 127.4988949629 1.2349306282 118.0013201142 48.4988412646 1.0860690105 106.9078476555 -121.9193048174 0.9941631360 117.7172513754 -3.6318315174 1.5269651840 115.8513312197 -2.1782138359 1.0772015200 110.3641926170 -56.6809288648 1.0846680957 108.9044218027 -175.2373397918 1.0794533042 112.7757557621 62.5515016769 1.3423410882 119.0960308597 -131.9292341843 1.4553158634 122.8940223701 180.6844328089 1.0823553709 110.5718985990 120.3195117688 0.9900861506 119.3547655495 3.4384557811 1.0767586934 108.5705814408 0.6583941179 1.0826328920 110.5441992818 iteration 3 Ag minimum 0.000250068525 j1 in iteration= ( 2 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00332569056 tmin with gmat-norm 0.0129826786 |grad|= 0.00308945671 tmin with gmat-norm 0.00960849108 |grad|= 0.00286236184 tmin with gmat-norm 0.00631149153 |grad|= 0.00265201068 tmin with gmat-norm 0.00309902494 j1 in iteration= ( 3 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00303359935 tmin with gmat-norm 0.0101139413 |grad|= 0.00288357066 tmin with gmat-norm 0.00752429783 |grad|= 0.00273724241 tmin with gmat-norm 0.00497041709 |grad|= 0.0025973134 tmin with gmat-norm 0.00245929175 j1 in iteration= ( 4 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00280281942 tmin with gmat-norm 0.007485228 |grad|= 0.00271802769 tmin with gmat-norm 0.00559358395 |grad|= 0.00263315202 tmin with gmat-norm 0.00371704417 |grad|= 0.00254950643 tmin with gmat-norm 0.00185705912 j1 in iteration= ( 5 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00263813431 tmin with gmat-norm 0.00518847105 |grad|= 0.00259683745 tmin with gmat-norm 0.00389551685 |grad|= 0.0025544275 tmin with gmat-norm 0.0026071096 |grad|= 0.00251134404 tmin with gmat-norm 0.00133028439 j1 in iteration= ( 6 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00253445773 tmin with gmat-norm 0.00331372648 |grad|= 0.00251847882 tmin with gmat-norm 0.00250724417 |grad|= 0.00250206634 tmin with gmat-norm 0.00170520827 |grad|= 0.00248510739 tmin with gmat-norm 0.000914785033 j1 in iteration= ( 7 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00248655075 tmin with gmat-norm 0.00195751054 |grad|= 0.00248198307 tmin with gmat-norm 0.00150970378 |grad|= 0.00247727861 tmin with gmat-norm 0.00106844539 |grad|= 0.00247263767 tmin with gmat-norm 0.000632126053 j1 in iteration= ( 8 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00249403829 tmin with gmat-norm 0.00263977832 |grad|= 0.0024874999 tmin with gmat-norm 0.00202896134 |grad|= 0.00248103633 tmin with gmat-norm 0.00142823149 |grad|= 0.00247451408 tmin with gmat-norm 0.000833663818 j1 in iteration= ( 9 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00252448111 tmin with gmat-norm 0.00447921645 |grad|= 0.00251059201 tmin with gmat-norm 0.00338828879 |grad|= 0.00249655112 tmin with gmat-norm 0.00231829607 |grad|= 0.00248231856 tmin with gmat-norm 0.00127121921 j1 in iteration= ( 10 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00256336931 tmin with gmat-norm 0.00635002045 |grad|= 0.00253998979 tmin with gmat-norm 0.00475393144 |grad|= 0.00251620666 tmin with gmat-norm 0.0032042223 |grad|= 0.0024921748 tmin with gmat-norm 0.00170174919 j1 in iteration= ( 11 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00261047476 tmin with gmat-norm 0.00825158516 |grad|= 0.00257544487 tmin with gmat-norm 0.00612882524 |grad|= 0.00253995262 tmin with gmat-norm 0.00408959365 |grad|= 0.00250404943 tmin with gmat-norm 0.00212832979 j1 in iteration= ( 12 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00266576743 tmin with gmat-norm 0.0101877235 |grad|= 0.00261672754 tmin with gmat-norm 0.007521298 |grad|= 0.00256720809 tmin with gmat-norm 0.00497577114 |grad|= 0.00251749485 tmin with gmat-norm 0.00254607343 j1 in iteration= ( 13 3) j in vri4 1 j in vri4 2 j in vri4 3 j in vri4 4 |grad|= 0.00272781136 tmin with gmat-norm 0.0121763463 |grad|= 0.0026627606 tmin with gmat-norm 0.00893435962 |grad|= 0.00259731165 tmin with gmat-norm 0.00586789207 |grad|= 0.00253223282 tmin with gmat-norm 0.00297201758 smallest SVD of gmat(i,j) is 0.00744308036 Product of SVD of gmat(i,i) is 1.7505639E-14 vector of singular values 2.6556228151 2.1667080243 1.6614101676 0.7927376930 0.3258262559 7.8097814842 5.2829958436 4.5094289061 4.1680938495 3.8166098029 3.7024434756 3.4024094906 3.1850660084 3.0826492688 2.9065757323 2.8046755585 2.6939306925 2.7288798597 2.3355079766 2.0940984657 1.9364552388 1.7390421805 1.4878266228 1.4510680107 1.1368462814 0.9465836612 0.9051603539 0.8633493587 0.7068470087 0.6583253820 0.6327391975 0.5666240864 0.5034904322 0.4780412218 0.4271110297 0.4217712340 0.4092669158 0.3180496697 0.2964176820 0.2708014556 0.2565039451 0.2509527788 0.2492492253 0.2350257701 0.1989619140 0.2007122401 0.1712618658 0.1515151728 0.1341739795 0.1312276689 0.1011532734 0.0837529109 0.0675567581 0.0502960684 0.0317050571 0.0212955568 0.0074430804 0.0143661940 r_selected = grad_vri -0.00000580000000 0.00005660000000 0.00002200000000 -0.00011330000000 0.00044620000000 0.00005490000000 0.00013620000000 -0.00017730000000 0.00019280000000 -0.00026670000000 0.00061380000000 -0.00009470000000 -0.00006320000000 -0.00120540000000 -0.00042530000000 0.00081290000000 0.00118740000000 0.00004440000000 -0.00285050000000 -0.00108260000000 0.00015580000000 -0.00033400000000 0.00183680000000 0.00002150000000 -0.00056300000000 0.00015070000000 0.00008830000000 0.00032850000000 0.00009460000000 -0.00028030000000 0.00059560000000 -0.00283030000000 0.00027250000000 -0.00023320000000 -0.00017110000000 0.00002600000000 -0.00004640000000 0.00063690000000 -0.00030780000000 0.00020110000000 -0.00012790000000 0.00071960000000 -0.00269020000000 0.00476710000000 0.00010700000000 0.00172200000000 -0.00127880000000 -0.00006560000000 -0.00008360000000 0.00062720000000 0.00001520000000 0.00001500000000 0.00075260000000 0.00012880000000 -0.00016990000000 0.00046300000000 0.00073710000000 -0.00006300000000 Energy -492.626817 at iter 3kete( 1) iterNT= 1 Diag of Hessian 0.37818860000000 0.32938100000000 0.25553280000000 0.80770650000000 0.65710850000000 0.38114450000000 0.25838040000000 0.20293010000000 0.38031270000000 0.27414720000000 0.19300620000000 0.52619250000000 0.71163610000000 0.13156040000000 0.38418530000000 0.61033090000000 0.05559910000000 0.30977160000000 0.57108080000000 0.38409280000000 0.79171990000000 0.69551890000000 0.17710800000000 0.36055800000000 0.32219590000000 0.27293870000000 0.53247440000000 0.34195300000000 0.05764130000000 0.31741360000000 0.59952450000000 0.33272010000000 0.39169960000000 0.26986060000000 0.20448140000000 0.36918730000000 0.27458800000000 0.22458510000000 0.38444150000000 0.26799160000000 0.20473330000000 0.55458570000000 0.73093470000000 0.14579000000000 0.38701560000000 0.44112080000000 0.05590070000000 0.37348860000000 0.29765350000000 0.20978980000000 0.54862870000000 0.31941390000000 0.04277130000000 0.39407060000000 0.29354790000000 0.21839710000000 0.37305110000000 0.29780580000000 eigenvalues of H -0.00500942979 0.00344983571 0.0181228198 0.0251151196 0.0301026547 0.0583514924 0.076061573 0.0820748716 0.0834358149 0.125978655 0.143360803 0.144620215 0.149328842 0.181473203 0.185275736 0.207084597 0.213342774 0.222568501 0.24109205 0.262291974 0.264142071 0.2762239 0.280507127 0.281127779 0.28486837 0.307970919 0.328673705 0.346081373 0.352429735 0.356293009 0.357283053 0.363549214 0.367176033 0.377083939 0.381175627 0.382357114 0.383819698 0.394033709 0.395108129 0.402373018 0.406816219 0.40764203 0.413593574 0.432378127 0.466102989 0.489032804 0.494387178 0.520741172 0.532901237 0.545053824 0.556238915 0.597913897 0.698507087 0.793481077 0.833078172 0.887552648 1.19055155 1.28321637 first 10 eigenvector componentes phi psi of H 1 0.0649080338 0.00060093399 2 -0.727465751 -0.0163773644 3 0.355528887 -0.00885939515 4 0.0638316861 -0.00516580022 5 -0.0792017922 -0.0246747809 6 0.0534399064 -0.00418887859 7 0.269467105 -0.000815339066 8 -0.0126752637 -0.00826361448 9 0.104662482 0.00939171013 10 0.364492545 0.00336266822 det of Hessian -2.80657985E-36 grad -0.00000240000000 0.00001720000000 0.00000730000000 -0.00003410000000 0.00013100000000 0.00001600000000 0.00004040000000 -0.00005240000000 0.00005750000000 -0.00007880000000 0.00018050000000 -0.00003020000000 -0.00002420000000 -0.00035820000000 -0.00012570000000 0.00025560000000 0.00034680000000 0.00001260000000 -0.00083930000000 -0.00032310000000 0.00004620000000 -0.00009800000000 0.00054210000000 0.00000650000000 -0.00016580000000 0.00004400000000 0.00002580000000 0.00009920000000 0.00002880000000 -0.00008350000000 0.00018030000000 -0.00083540000000 0.00008040000000 -0.00006840000000 -0.00004980000000 0.00000770000000 -0.00001530000000 0.00018810000000 -0.00009190000000 0.00005990000000 -0.00003770000000 0.00021160000000 -0.00079730000000 0.00140950000000 0.00003140000000 0.00050860000000 -0.00037810000000 -0.00001940000000 -0.00002490000000 0.00018520000000 0.00000480000000 0.00000380000000 0.00022200000000 0.00003810000000 -0.00004990000000 0.00013670000000 0.00021770000000 -0.00001890000000 gradcont 0.00000629393262 0.00000030442224 -0.00002726913385 -0.00011559379063 0.00010294447200 0.00009148089829 -0.00006607071154 -0.00009573977053 -0.00002929297831 0.00001534627014 -0.00000848285764 -0.00034750449181 0.00018353689842 0.00014956015925 0.00008036642289 0.00046064088113 0.00037566092941 -0.00037594024475 0.00023866577951 -0.00049268917916 -0.00031940369450 0.00020862651060 0.00021751478822 0.00007432564476 -0.00023951417388 -0.00026780510787 0.00059082621171 -0.00015120119216 -0.00056772383584 0.00005897840420 -0.00035499649133 -0.00080265480863 0.00014037453608 0.00012930475626 0.00034617016520 -0.00002652468375 -0.00003086227164 0.00036121316009 -0.00004663070038 -0.00000956320379 0.00034566937488 0.00037784398787 -0.00026999059745 -0.00004145240511 0.00002003063661 -0.00012236174132 0.00001499175874 0.00002491673012 -0.00004343083898 0.00007330712106 -0.00007017105410 0.00010501745272 0.00019078643362 0.00007849409872 -0.00000391350695 0.00014844380452 -0.00007558331359 0.00003419181807 full gradient norm 0.00106505683 projector by dyadic product rsel -0.00000580000000 0.00005660000000 0.00002200000000 -0.00011330000000 0.00044620000000 0.00005490000000 0.00013620000000 -0.00017730000000 0.00019280000000 -0.00026670000000 0.00061380000000 -0.00009470000000 -0.00006320000000 -0.00120540000000 -0.00042530000000 0.00081290000000 0.00118740000000 0.00004440000000 -0.00285050000000 -0.00108260000000 0.00015580000000 -0.00033400000000 0.00183680000000 0.00002150000000 -0.00056300000000 0.00015070000000 0.00008830000000 0.00032850000000 0.00009460000000 -0.00028030000000 0.00059560000000 -0.00283030000000 0.00027250000000 -0.00023320000000 -0.00017110000000 0.00002600000000 -0.00004640000000 0.00063690000000 -0.00030780000000 0.00020110000000 -0.00012790000000 0.00071960000000 -0.00269020000000 0.00476710000000 0.00010700000000 0.00172200000000 -0.00127880000000 -0.00006560000000 -0.00008360000000 0.00062720000000 0.00001520000000 0.00001500000000 0.00075260000000 0.00012880000000 -0.00016990000000 0.00046300000000 0.00073710000000 -0.00006300000000 Proj * rsel 1.22836321E-22 6.70347168E-21 -1.10378981E-20 2.0421435E-20 -1.50824804E-19 -2.34654596E-20 -4.74206102E-20 4.04458232E-20 3.42783646E-21 4.87838038E-20 -1.9693516E-20 3.57342025E-21 1.53326198E-20 5.80217569E-19 1.105378E-19 -1.6448321E-19 -8.17386794E-20 9.35375837E-21 1.04079173E-18 1.35101755E-19 -3.2663708E-20 1.27584338E-20 -6.41627458E-20 -1.33176079E-21 1.38754585E-19 -1.71656521E-20 1.61333307E-20 -1.69141892E-20 -5.3204257E-21 -1.29966618E-20 -2.11175902E-19 4.51468561E-19 -3.35901503E-20 5.07160977E-20 4.26692847E-20 -3.82157443E-22 1.45352177E-20 2.96990927E-20 7.18389818E-20 -1.98523347E-21 -1.55907002E-20 -1.07467305E-19 -2.42251423E-19 -1.05752063E-18 -2.96858578E-20 -6.72332402E-19 1.22396261E-19 6.52480067E-21 7.57697441E-21 3.90164551E-20 9.79381845E-22 -3.65613831E-22 -1.46695519E-19 1.68877194E-20 -1.68877194E-20 -1.23878569E-19 -1.28749008E-19 0. Proj * grad -6.79409403E-07 4.09408998E-07 7.73621872E-07 -4.89152641E-07 -1.36681458E-06 -2.86279965E-07 -4.21368278E-09 1.9667464E-07 3.05195315E-07 3.17502123E-07 -1.58594977E-06 -2.10690869E-06 -5.45149556E-06 -6.13809301E-07 4.66755355E-07 1.44503282E-05 -5.44642678E-06 -5.71417676E-07 6.31094789E-06 -1.9428654E-06 -1.86232876E-08 1.08228612E-06 -2.79324297E-06 1.21948648E-07 1.21594936E-06 -7.05690176E-07 -3.94508577E-07 1.74930841E-06 7.3657405E-07 -3.48009579E-07 3.61314486E-06 4.21854616E-06 -4.38092721E-07 7.79608156E-07 9.57422622E-07 -1.2992333E-08 -1.53527522E-06 -8.38646803E-07 -5.9003692E-07 2.4297084E-07 2.41989207E-07 -1.87189549E-06 7.57383623E-07 -4.67714425E-06 -3.41929986E-07 -2.23741528E-06 1.26056136E-06 6.04729632E-08 -9.97631139E-08 -8.61107356E-07 2.90866021E-07 -6.49803269E-07 -1.26146268E-06 -1.08977403E-07 5.01438361E-07 -6.50594237E-07 -9.6333264E-07 0. print rgeq leave out rgrad -0.00000067940940 0.00000040940900 0.00000077362187 -0.00000048915264 -0.00000136681458 -0.00000028627996 -0.00000000421368 0.00000019667464 0.00000030519532 0.00000031750212 -0.00000158594977 -0.00000210690869 -0.00000545149556 -0.00000061380930 0.00000046675535 0.00001445032817 -0.00000544642678 -0.00000057141768 0.00000631094789 -0.00000194286540 -0.00000001862329 0.00000108228612 -0.00000279324297 0.00000012194865 0.00000121594936 -0.00000070569018 -0.00000039450858 0.00000174930841 0.00000073657405 -0.00000034800958 0.00000361314486 0.00000421854616 -0.00000043809272 0.00000077960816 0.00000095742262 -0.00000001299233 -0.00000153527522 -0.00000083864680 -0.00000059003692 0.00000024297084 0.00000024198921 -0.00000187189549 0.00000075738362 -0.00000467714425 -0.00000034192999 -0.00000223741528 0.00000126056136 0.00000006047296 -0.00000009976311 -0.00000086110736 0.00000029086602 -0.00000064980327 -0.00000126146268 -0.00000010897740 0.00000050143836 -0.00000065059424 -0.00000096333264 PES reduced grad norm 2.02828437E-05 tang from rgeq is 0.00019531782468 -0.00070990944511 -0.00197608741491 0.00011479206352 -0.00044002084378 -0.00023918014965 0.00114905974116 -0.00035186073808 -0.00034046913001 0.00053107990841 -0.00323720534823 0.00135699775942 0.00110857144740 0.01016454153341 -0.00645155969987 -0.00678674666243 0.02091086580900 0.00178845052211 0.02642692808580 -0.22691093992593 -0.00101433151158 0.00336997516939 -0.16907269730407 0.00182233676463 -0.01607477461719 -0.23169483937426 -0.00138231544635 -0.00510602590972 -0.11604423414393 0.00260005946875 -0.00003117573962 -0.25459758335524 0.00168341771448 -0.00327501993077 0.09730018940083 0.00009186747374 0.00134393329822 0.10580515749014 -0.00259798486625 0.00163938875324 0.09986842840020 0.00119044354806 -0.00126611974504 -0.21157178846369 -0.00004557222722 -0.00233597114044 0.04479517992560 0.00009825503141 0.00050612907659 -0.00286312507761 -0.00015539273872 0.00165740582696 0.04978500326573 -0.00019703547735 -0.00055308112633 -0.00266635058470 -0.00080640698631 0.00054523268814 test: rgeq*tang gives -3.28015163E-19 1.11068519E-18 1.49715059E-18 1.32798884E-18 3.43281278E-18 -1.33004025E-19 1.10259867E-19 -5.64062732E-20 1.39395153E-18 -6.32190981E-19 9.7095122E-19 1.05561481E-18 1.26058355E-18 -5.4040702E-18 8.32527508E-19 2.73051658E-18 -6.22622156E-19 -4.88187439E-18 3.0921573E-17 -6.46367666E-17 5.09193856E-18 -4.84502846E-18 2.11529538E-17 1.62748116E-18 -2.07367959E-17 4.12858152E-17 1.92940209E-18 -3.31361936E-18 6.46844651E-18 -8.21701368E-19 1.61325506E-17 1.41945252E-17 9.46716814E-18 -3.35004178E-18 9.91282658E-18 -1.97056822E-17 -3.51693374E-18 -8.7836324E-19 -2.17779615E-18 1.52579751E-18 -1.80472016E-17 -9.42324154E-19 -4.977335E-17 3.81586225E-17 7.92145212E-18 8.80829562E-18 -8.18149124E-18 -3.60073706E-18 -3.59819596E-18 5.24482801E-18 1.40099249E-18 -1.8162504E-18 7.18162178E-18 5.75982404E-20 6.72205347E-18 3.73372123E-18 6.49420161E-18 tang * gmat * told -0.999999998 tcov is -0.00075453620758 -0.00208169595389 -0.00424091322113 -0.00057569118614 -0.00257878271861 -0.17112015911721 0.37407770999061 0.42139576273729 0.02957497252282 -0.15958369473718 -0.18324096235425 0.00051318641298 -0.17823723034866 -0.24744079577806 0.09438538444053 0.41034740547911 -2.32735329529143 0.19171636937425 2.19857231465091 -0.92735226917639 -0.03070259110334 0.32450479852681 -1.06767517551985 -0.09561719522974 0.23259790098899 -0.25314050726510 0.03101363073109 0.04306144830345 0.46286874847562 -0.02590809067208 -1.12921500207598 0.37251839901578 -0.00452572841829 -0.11488483488510 0.17927006723997 -0.07106601571207 0.09247555497718 -0.01591671062123 0.06609981355313 -0.02381698123907 -0.07884066657697 0.14256936110779 -0.09685862495131 -3.21434368244277 -0.00814488566709 0.01545736997448 0.70476461226903 0.14238891467943 -0.06924221620030 -0.38513773606033 0.05860735181585 0.10435986774652 -0.50177192783621 -0.10928389258031 0.20409085064896 -0.36224629558518 -0.40484207143865 0.04683320653942 detK is 5.76131434E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 1 |rgnorm| 2.02828437E-05 pred-step length 0.351111 pred-step by tangent would be -0.00006857823674 0.00024925701518 0.00069382602834 -0.00004030475622 0.00015449615848 0.00008397878152 -0.00040344751478 0.00012354217561 0.00011954245671 -0.00018646799772 0.00113661840702 -0.00047645684031 -0.00038923162947 -0.00356888234234 0.00226521357778 0.00238290140739 -0.00734203500506 -0.00062794465127 -0.00927878514713 0.07967092702833 0.00035614295136 -0.00118323535170 0.05936328382313 -0.00063984248377 0.00564403019062 0.08135060674754 0.00048534615868 0.00179278186319 0.04074440709451 -0.00091290948013 0.00001094614511 0.08939201208944 -0.00059106647715 0.00114989552291 -0.03416316680071 -0.00003225568057 -0.00047186976427 -0.03714935465152 0.00091218106437 -0.00057560742454 -0.03506490376402 -0.00041797782460 0.00044454856980 0.07428518221928 0.00001600091027 0.00082018516309 -0.01572808041886 -0.00003449842233 -0.00017770748621 0.00100527470912 0.00005456009989 -0.00058193341731 -0.01748006228163 0.00006918132349 0.00019419286735 0.00093618502014 0.00028313836337 -0.00019143719436 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.233161532 Ag is ... 0.00000772867882 -0.00002788045390 -0.00007731688994 0.00000450752573 -0.00001759712885 -0.00000930807758 0.00004467668456 -0.00001352280216 -0.00001337742684 0.00002087945457 -0.00012611430410 0.00005343192450 0.00004393794998 0.00039758265527 -0.00025177767505 -0.00026723339139 0.00082224299797 0.00006996802968 0.00103287283344 -0.00887656626570 -0.00003966404940 0.00013151713625 -0.00660637975034 0.00007112039055 -0.00062882007158 -0.00906398763449 -0.00005404875435 -0.00019922560617 -0.00453665621166 0.00010170253646 -0.00000088768174 -0.00995954527018 0.00006586135771 -0.00012823959824 0.00380262805638 0.00000361223711 0.00005253836925 0.00413541481474 -0.00010154923978 0.00006434357036 0.00390315430326 0.00004665057845 -0.00004927880185 -0.00826764848119 -0.00000176418537 -0.00009126727650 0.00175105776499 0.00000384843376 0.00001978634526 -0.00011184781992 -0.00000607263421 0.00006478441249 0.00194640933504 -0.00000770282921 -0.00002168701821 -0.00010412379074 -0.00003149403702 0.00002140238072 tang*gmat*Ag -0.0390700127 pred-step length set to 0.351111 pred-step by Branin used -0.00006945539049 0.00025055353658 0.00069482442020 -0.00004050782375 0.00015814028290 0.00008364898815 -0.00040149638030 0.00012152549305 0.00012021904725 -0.00018763759029 0.00113335259975 -0.00048017717716 -0.00039485758729 -0.00357295977792 0.00226265279440 0.00240154882539 -0.00738925886355 -0.00062878234867 -0.00928212798195 0.07977112133360 0.00035644928484 -0.00118190628211 0.05936961487871 -0.00063913828096 0.00565102323641 0.08145542270672 0.00048572044775 0.00179038262398 0.04076961093704 -0.00091397113850 0.00000797733778 0.08950353891288 -0.00059187688119 0.00115245200054 -0.03417311322787 -0.00003246212514 -0.00047214705580 -0.03716377111119 0.00091259350578 -0.00057823696736 -0.03507651339374 -0.00041923519100 0.00044285427084 0.07429895416715 0.00001585422118 0.00082019248992 -0.01573624724385 -0.00003458475576 -0.00017781413457 0.00100514385252 0.00005457299878 -0.00058219868744 -0.01749181503100 0.00006922308753 0.00019489493001 0.00093573024707 0.00028302775797 -0.00019233697561 along NT |Ag| = 0.0390700294 at node 1 ketten-point nach predictor phi & psi is { 132.069444, -127.672218 }, smallest SVD of gmat(i,j) is 0.00739271601 Product of SVD of gmat(i,i) is 1.69649097E-14 vector of singular values 2.6560113760 2.1667047955 1.6610033896 0.7929344114 0.3258597854 7.8575738332 5.2913216011 4.4684840224 4.1823903381 3.8166637230 3.7107264803 3.4030002913 3.1834050471 3.0791233835 2.9047544611 2.8010687599 2.7346065286 2.6953698641 2.3396328669 2.0912844093 1.9281266931 1.7389864475 1.4923572609 1.4545008391 1.1389343236 0.9423352791 0.9005154363 0.8675818817 0.7063922609 0.6576492151 0.6325514107 0.5651325331 0.5034942145 0.4767755542 0.4292778140 0.4209801647 0.4102641347 0.3170356484 0.2968620087 0.2697913906 0.2565914249 0.2506597721 0.2490052226 0.2349598331 0.1992730621 0.2003077794 0.1704723348 0.1517320389 0.1336411824 0.1299674909 0.1011143530 0.0837915136 0.0681239870 0.0502451891 0.0321086944 0.0218510428 0.0073927160 0.0137168235 2 1.08245174038022 1.50868128175237 108.86249753696879 1.23088028536456 120.23812007542246 1.08133255676530 108.66102398768976 -52.71320932741533 1.08059372403681 113.49449830831641 -174.32773934379065 1.35266548601279 115.13664991651433 -115.78840622333712 1.46490943759919 130.14504873038680 181.71201400559806 1.53294115201565 104.73853374847522 132.06944357769683 1.23511925301154 117.93360187189009 51.90046965481831 1.08573079318763 107.23162743940058 -117.25225284173834 0.99442016816805 117.81983274429693 -1.29590486019262 1.52648153144012 115.85178828744546 2.94996123504844 1.07688831229470 110.43022325322006 -58.63890404078053 1.08465091753094 108.87736976891631 -177.36666704379488 1.07993622772736 112.74262522402030 60.54176548379655 1.34211923854556 119.12140454056994 -127.67221765528929 1.45532425306723 122.94101593849761 179.78281224947892 1.08233706945024 110.56171059951275 120.37710226981403 0.99011502938765 119.32140802157710 2.43624859603142 1.07679532466943 108.58174809779575 0.71200751222348 1.08278266377492 110.53317918475165 smallest SVD of gmat(i,j) is 0.00739271601 Product of SVD of gmat(i,i) is 1.69649097E-14 vector of singular values 2.6560113760 2.1667047955 1.6610033896 0.7929344114 0.3258597854 7.8575738332 5.2913216011 4.4684840224 4.1823903381 3.8166637230 3.7107264803 3.4030002913 3.1834050471 3.0791233835 2.9047544611 2.8010687599 2.7346065286 2.6953698641 2.3396328669 2.0912844093 1.9281266931 1.7389864475 1.4923572609 1.4545008391 1.1389343236 0.9423352791 0.9005154363 0.8675818817 0.7063922609 0.6576492151 0.6325514107 0.5651325331 0.5034942145 0.4767755542 0.4292778140 0.4209801647 0.4102641347 0.3170356484 0.2968620087 0.2697913906 0.2565914249 0.2506597721 0.2490052226 0.2349598331 0.1992730621 0.2003077794 0.1704723348 0.1517320389 0.1336411824 0.1299674909 0.1011143530 0.0837915136 0.0681239870 0.0502451891 0.0321086944 0.0218510428 0.0073927160 0.0137168235 kette( 2) angstroem,degree in Vri2 1 ch2 1.08245174 2 cc3 1.50868128 3 cch3 108.862498 4 oc4 1.23088029 5 occ4 120.23812 6 hc5 1.08133256 7 hcc5 108.661024 8 dih5 -52.7132093 9 hc6 1.08059372 10 hcc6 113.494498 11 dih6 -174.327739 12 nc7 1.35266549 13 ncc7 115.13665 14 dih7 -115.788406 15 cn8 1.46490944 16 cnc8 130.145049 17 dih8 181.712014 18 cc9 1.53294115 19 ccn9 104.738534 20 dih9 132.069444 21 oc10 1.23511925 22 occ10 117.933602 23 dih10 51.9004697 24 hc11 1.08573079 25 hcn11 107.231627 26 dih11 -117.252253 27 hn12 0.994420168 28 hnc12 117.819833 29 dih12 -1.29590486 30 cc13 1.52648153 31 ccn13 115.851788 32 dih13 2.94996124 33 hc14 1.07688831 34 hcc14 110.430223 35 dih14 -58.638904 36 hc15 1.08465092 37 hcc15 108.87737 38 dih15 -177.366667 39 hc16 1.07993623 40 hcc16 112.742625 41 dih16 60.5417655 42 nc17 1.34211924 43 ncc17 119.121405 44 dih17 -127.672218 45 cn18 1.45532425 46 cnc18 122.941016 47 dih18 179.782812 48 hc19 1.08233707 49 hcn19 110.561711 50 dih19 120.377102 51 hn20 0.990115029 52 hnc20 119.321408 53 dih20 2.4362486 54 hc21 1.07679532 55 hcn21 108.581748 56 dih21 0.712007512 57 hc22 1.08278266 58 hcn22 110.533179 Energy -492.626758 at iter 3kete( 2) iterNT= 1 Diag of Hessian 0.37828150000000 0.32918840000000 0.25557270000000 0.80782990000000 0.65571260000000 0.38104330000000 0.25830890000000 0.20298370000000 0.38016340000000 0.27424230000000 0.19320660000000 0.52666680000000 0.71061080000000 0.13170970000000 0.38219880000000 0.60681260000000 0.05681120000000 0.31033470000000 0.56113550000000 0.39725730000000 0.79108510000000 0.69125300000000 0.17662320000000 0.36139800000000 0.32117160000000 0.27227140000000 0.53132640000000 0.34220550000000 0.05879320000000 0.31783950000000 0.58867890000000 0.34158400000000 0.39263960000000 0.27072560000000 0.20448960000000 0.36942970000000 0.27444530000000 0.22390250000000 0.38295260000000 0.26664520000000 0.20524520000000 0.55498070000000 0.73082470000000 0.14662720000000 0.38693790000000 0.44010510000000 0.05597190000000 0.37355330000000 0.29768150000000 0.20989740000000 0.54852390000000 0.31956060000000 0.04303630000000 0.39398750000000 0.29348500000000 0.21831360000000 0.37271130000000 0.29799100000000 eigenvalues of H -0.00478931008 0.00330988491 0.0179330349 0.0252228236 0.0302865086 0.0585256322 0.0761548415 0.0828462108 0.0851134664 0.126516794 0.143304607 0.144317735 0.149300674 0.181535254 0.185425957 0.207085101 0.213298338 0.222733245 0.241135321 0.262088847 0.264543676 0.276067188 0.27902133 0.281687802 0.286054924 0.307452405 0.328295264 0.345680636 0.352328486 0.356331947 0.35698253 0.363451115 0.367137323 0.377026432 0.38115479 0.382261612 0.383610657 0.393911661 0.395200503 0.402858324 0.406762114 0.407023193 0.41359306 0.431837017 0.466210634 0.490040409 0.494328178 0.520614817 0.53120135 0.545066785 0.55951223 0.597239121 0.696898134 0.792140555 0.832840225 0.886847635 1.18752266 1.27688301 first 10 eigenvector componentes phi psi of H 1 -0.0637043009 0.000896332563 2 0.723227721 -0.0175306326 3 -0.351997891 -0.00956863648 4 -0.0637830604 -0.00400323624 5 0.0813986362 -0.0234953552 6 -0.0527426416 -0.00460243451 7 -0.269331042 -0.0017245115 8 0.0124796716 -0.00856108736 9 -0.104320857 0.010426 10 -0.358579643 0.00314333566 det of Hessian -2.62779643E-36 grad -0.00000920000000 0.00004220000000 0.00001740000000 -0.00002670000000 -0.00013640000000 0.00002320000000 0.00006650000000 -0.00007650000000 0.00009770000000 -0.00010880000000 0.00026800000000 -0.00002910000000 -0.00042400000000 -0.00055530000000 -0.00009040000000 0.00144470000000 0.00056260000000 0.00002500000000 -0.00147650000000 -0.00038830000000 0.00011160000000 -0.00023830000000 0.00081810000000 0.00002250000000 -0.00023010000000 0.00007970000000 0.00004250000000 0.00046780000000 -0.00000590000000 -0.00012350000000 0.00071190000000 -0.00131630000000 0.00007550000000 -0.00003660000000 -0.00007810000000 0.00002220000000 -0.00010510000000 0.00028950000000 -0.00016200000000 0.00014190000000 -0.00008250000000 0.00031040000000 -0.00111050000000 0.00209750000000 0.00004770000000 0.00077980000000 -0.00056310000000 -0.00002580000000 -0.00004250000000 0.00028380000000 0.00000180000000 0.00002010000000 0.00033710000000 0.00006370000000 -0.00007790000000 0.00020390000000 0.00031820000000 -0.00002250000000 gradcont -0.00005766521504 0.00014343293096 0.00001708028376 -0.00003100683573 -0.00011650083037 0.00022009491926 -0.00015239055010 -0.00005158761289 -0.00015469838561 0.00014143742823 0.00000618646684 -0.00065785118477 0.00023696028529 0.00009810052676 0.00025808159234 0.00086845769948 0.00052725268409 -0.00062852720078 0.00045629565691 -0.00074747620564 -0.00033138928555 0.00022044025736 0.00043457591994 0.00009986648184 -0.00031183817940 -0.00027565187349 0.00103683089957 -0.00003994041513 -0.00083006683088 0.00016068471172 -0.00062294568182 -0.00117312639852 0.00015559179867 0.00021875216125 0.00056691973932 -0.00006371871954 -0.00006657510406 0.00055051437000 -0.00005858678941 -0.00002104034918 0.00053177065254 0.00045519305748 -0.00030199996079 -0.00001408064356 0.00000230165772 -0.00012129303421 0.00003911057645 0.00004338301786 -0.00006440162932 0.00011991504340 -0.00006237350764 0.00011342221100 0.00033575378606 0.00013628418543 -0.00002830068513 0.00025542961919 -0.00013084407377 0.00007109775576 full gradient norm 0.00173327827 projector by dyadic product print rgeq leave out rgrad -0.00000643986541 0.00001526489351 0.00000693052398 0.00002721780151 -0.00034874000911 -0.00000292610152 0.00000168442573 0.00000787445902 0.00000594931924 0.00001811860249 -0.00002409838098 0.00001596633542 -0.00039392405070 0.00001833210887 0.00011199400689 0.00105785286104 -0.00000246617395 0.00000387069385 -0.00011998902742 0.00012689339727 0.00003745707436 -0.00007935431860 -0.00005600607067 0.00001226846662 0.00003782340907 0.00000798408926 0.00000047933034 0.00031147168760 -0.00005091874689 0.00000989064221 0.00042846273101 0.00003059809005 -0.00005417873707 0.00007437644582 0.00000332397032 0.00000982698288 -0.00008301892330 -0.00001359133080 -0.00001552251277 0.00004619947147 -0.00002163427350 -0.00003204704293 0.00016972656321 -0.00017109268808 -0.00000321972428 -0.00003967444125 0.00004546208796 0.00000541807395 -0.00000271599112 -0.00001467524364 -0.00000543345616 0.00001296172090 -0.00002105125696 0.00000240597675 0.00000295290800 -0.00001643488171 -0.00003257503522 PES reduced grad norm 0.00134973288 tang from rgeq is 0.00020756490030 -0.00047806723385 -0.00228790394821 0.00051097755269 -0.00134727798517 -0.00022917076528 0.00100696051936 0.00001458768001 -0.00037199498629 0.00092522962194 -0.00325729035949 0.00046334790547 0.00071096095976 0.01040036293572 -0.00574752063246 -0.00091958229145 0.02580402469512 0.00194528721507 0.02574156642875 -0.26084968045480 -0.00046620784295 0.00055871498309 -0.16464133514617 0.00167268819090 -0.01894642992170 -0.26849588846734 -0.00117284053576 -0.00272794570844 -0.12891270670781 0.00181051292837 0.00367574631619 -0.29296036431378 0.00184247345603 -0.00273255074499 0.10087949629531 0.00020519442857 -0.00074361603746 0.11068128778871 -0.00313865831291 0.00382991420804 0.10374894401414 0.00037136988880 0.00166123854882 -0.20646143958564 0.00003802893049 -0.00249164855852 0.04428819380371 0.00005782674583 0.00047550907557 -0.00299853747918 -0.00007358969788 0.00162230534634 0.04819540263634 -0.00022353948573 -0.00068785500141 -0.00280029545062 -0.00087502340149 0.00046864225981 test: rgeq*tang gives -2.20260826E-19 4.59197737E-19 1.44838333E-18 -7.33477593E-19 -6.70611866E-19 -6.91721515E-20 1.23560931E-18 -7.27574832E-19 1.04727683E-18 7.22902916E-19 1.96310473E-18 1.47637843E-18 -3.50933691E-18 -4.61145912E-18 2.79843804E-18 3.41915437E-18 -2.43236099E-18 -1.08563816E-17 -2.10402984E-18 -6.22073702E-17 5.00469417E-18 -1.15492942E-18 -6.66530226E-18 4.38223745E-18 1.08259546E-17 7.72355876E-17 -8.85087888E-18 2.66407744E-18 1.44912514E-17 -1.09758265E-18 1.80156505E-17 2.71654583E-17 1.66300361E-18 -1.5415457E-17 8.54107988E-18 -1.06467972E-17 3.20318744E-18 -9.26346333E-18 -6.99121473E-18 2.63717091E-17 1.7634498E-19 -3.98105485E-20 -2.73379884E-17 -1.21659342E-17 -3.55076211E-18 8.06714179E-18 -2.22769665E-18 5.10591461E-18 -8.46016508E-18 -1.06048525E-18 5.35864806E-18 -3.8023309E-18 -3.53035391E-18 -2.82909004E-19 -5.55653613E-19 3.94039727E-18 -2.32679951E-18 tang * gmat * told -1.0023176 tcov is -0.00086604848760 -0.00253766010742 -0.00521758187416 -0.00067481678561 -0.00421000479032 -0.16947655807643 0.39832341188875 0.44422903301557 0.03432714733134 -0.17793882351487 -0.14671767842544 0.04139631295982 -0.03596068570411 -0.35425386047595 0.09586989745385 0.20790568701986 -2.38285857126343 0.19903202459854 1.96413744672779 -1.15961450536820 -0.03042755080472 0.29131440991502 -1.00086840420149 -0.08245631057630 0.23349823789704 -0.24798012738025 0.03348945786613 0.04111788036429 0.56636094421696 -0.03693271888623 -0.98660959209958 0.19504568048724 -0.00123139828148 -0.11854062865806 0.15319188990245 -0.06299301528070 0.06882393860904 0.00724041854618 0.05187549804463 -0.00976963568554 -0.07224495178018 0.16645162630580 -0.09870656262020 -2.92787983574477 0.00901609468716 0.07917688057402 0.58736368750961 0.13397735058636 -0.06294657066521 -0.35553586460866 0.05702321233883 0.09964540145770 -0.46999919419094 -0.10414096851914 0.19279172724667 -0.33964314590087 -0.34197674390730 0.04727264829009 detK is 5.54996486E-35 dstep by linsolve dstep norm Chartesian whould be 0.00573646149 dstep norm by gmat whould be 0.0167933646 dstep is 0.00001426308630 -0.00009851912975 0.00000550908904 -0.00005349431327 0.00004107980182 0.00000260378188 -0.00002006115693 -0.00001593713644 -0.00002089646871 -0.00003758074549 0.00003952455351 0.00023560117556 0.00024542033818 0.00012975077367 -0.00006851631787 -0.00154637175496 -0.00003190298853 -0.00004073316088 0.00031093618843 0.00270735055332 -0.00009123210993 0.00034834967491 -0.00046252792746 -0.00000368565222 0.00027666183772 0.00304014831251 -0.00005690480534 -0.00021675268641 0.00142587628503 0.00014382174673 -0.00047811523129 0.00315074744732 -0.00001828426888 -0.00006147741774 -0.00041592897178 -0.00000758121936 0.00023630095795 -0.00056279731672 0.00005375807475 -0.00027066910690 -0.00038111633739 0.00009806731419 -0.00027735103436 -0.00034990408914 -0.00001755701667 -0.00005116893239 -0.00005025471665 -0.00000541965635 0.00004328665513 -0.00002625629922 -0.00001700961776 0.00001784371214 -0.00013224339566 -0.00001538942491 0.00001010459894 -0.00002444357389 0.00003044702015 -0.00001302523500 dstep phi & psi is 0.00270735055332 -0.00034990408914 point nach dstep addition in Bohr/radian 2.04555214148968 2.85089667367084 1.90001450833520 2.32597375805068 2.09859214527009 2.04342553110541 1.89647256132587 -0.92003499206602 2.04200583897342 1.98081508228936 -3.04255348098506 2.55640359022251 2.00975903553098 -2.02075915780571 2.76820985698604 2.26991321616320 3.17144100727182 2.89679898249230 1.82834318964991 2.30775396440527 2.33394651029598 2.05867798513096 0.90537154386360 2.05173070615922 1.87182160842949 -2.04339770330425 1.87912536739601 2.05612723692140 -0.02119193014273 2.88477662038510 2.02151701904492 0.05463728340628 2.03500623593277 1.92730949713323 -1.02385786631645 2.04968614080762 1.90050486961670 -3.09619509653955 2.04083800523243 1.96745933315151 1.05627201813989 2.53633653168630 2.07878335169354 -2.22865044823554 2.75014743783331 2.14567432831964 3.13775173322499 2.04531576203708 1.92970914830585 2.10095050604404 1.87102972718873 2.08256926567203 0.04238831567280 2.03483340958510 1.89511910179635 0.01240243171708 2.04619368017466 1.92915486929174 ketten-point nach dstep addition phi & psi { 132.224563, -127.692266 }, Nr j in vri2 is = 2 hypo |dstep| 0.0167933646 rg 0.00134973288 smallest SVD of gmat(i,j) is 0.00739129329 Product of SVD of gmat(i,i) is 1.69147107E-14 vector of singular values 2.6560423737 2.1667165657 1.6609825508 0.7929688748 0.3258723924 7.8432367283 5.2905162375 4.4675970668 4.1827167078 3.8166295247 3.7108755038 3.4029190902 3.1829434716 3.0790878822 2.9049657298 2.8005952021 2.7347648680 2.6951996582 2.3396375159 2.0907503344 1.9278692941 1.7389124377 1.4927089422 1.4544052468 1.1390259626 0.9424118649 0.9005461857 0.8675788859 0.7064790127 0.6576002987 0.6324029718 0.5651492242 0.5034889234 0.4766454198 0.4294021517 0.4209414982 0.4103368802 0.3169470701 0.2968831914 0.2697792875 0.2565666541 0.2506650114 0.2490019484 0.2349225714 0.1993338931 0.2003085451 0.1704705010 0.1516443387 0.1335495602 0.1300093972 0.1011420459 0.0838081933 0.0681397747 0.0502705477 0.0321065944 0.0218603978 0.0073912933 0.0137058046 2 1.08245928807843 1.50862914768798 108.86281318452245 1.23085197740062 120.24047377470825 1.08133393462697 108.65987456805649 -52.71412245807777 1.08058266610473 113.49234509019237 -174.32547475366994 1.35279016075248 115.15071146620760 -115.78097205155977 1.46487318033488 130.05644815458302 181.71018609898744 1.53291959696094 104.75634907990795 132.22456333926607 1.23507097507095 117.95356083821163 51.87396875646239 1.08572884282499 107.24747899517725 -117.07806517298854 0.99439005544991 117.80741373007113 -1.21420816632001 1.52655763861061 115.82439430235969 3.13048576748966 1.07687863667888 110.42670085662107 -58.66273501562520 1.08464690572349 108.89090881660651 -177.39891295501388 1.07996467526782 112.72711702643025 60.51992912599140 1.34217113351951 119.10551349673415 -127.69226568298673 1.45531496229659 122.93808417460684 179.77993286629214 1.08233420149238 110.56419074218034 120.37559789467159 0.99010602828797 119.32243039098147 2.42867160753305 1.07678718093865 108.58232704867302 0.71060699859276 1.08279877563982 110.53243289375344 smallest SVD of gmat(i,j) is 0.00739129329 Product of SVD of gmat(i,i) is 1.69147107E-14 vector of singular values 2.6560423737 2.1667165657 1.6609825508 0.7929688748 0.3258723924 7.8432367283 5.2905162375 4.4675970668 4.1827167078 3.8166295247 3.7108755038 3.4029190902 3.1829434716 3.0790878822 2.9049657298 2.8005952021 2.7347648680 2.6951996582 2.3396375159 2.0907503344 1.9278692941 1.7389124377 1.4927089422 1.4544052468 1.1390259626 0.9424118649 0.9005461857 0.8675788859 0.7064790127 0.6576002987 0.6324029718 0.5651492242 0.5034889234 0.4766454198 0.4294021517 0.4209414982 0.4103368802 0.3169470701 0.2968831914 0.2697792875 0.2565666541 0.2506650114 0.2490019484 0.2349225714 0.1993338931 0.2003085451 0.1704705010 0.1516443387 0.1335495602 0.1300093972 0.1011420459 0.0838081933 0.0681397747 0.0502705477 0.0321065944 0.0218603978 0.0073912933 0.0137058046 kette( 2) angstroem,degree in Vri2 1 ch2 1.08245929 2 cc3 1.50862915 3 cch3 108.862813 4 oc4 1.23085198 5 occ4 120.240474 6 hc5 1.08133393 7 hcc5 108.659875 8 dih5 -52.7141225 9 hc6 1.08058267 10 hcc6 113.492345 11 dih6 -174.325475 12 nc7 1.35279016 13 ncc7 115.150711 14 dih7 -115.780972 15 cn8 1.46487318 16 cnc8 130.056448 17 dih8 181.710186 18 cc9 1.5329196 19 ccn9 104.756349 20 dih9 132.224563 21 oc10 1.23507098 22 occ10 117.953561 23 dih10 51.8739688 24 hc11 1.08572884 25 hcn11 107.247479 26 dih11 -117.078065 27 hn12 0.994390055 28 hnc12 117.807414 29 dih12 -1.21420817 30 cc13 1.52655764 31 ccn13 115.824394 32 dih13 3.13048577 33 hc14 1.07687864 34 hcc14 110.426701 35 dih14 -58.662735 36 hc15 1.08464691 37 hcc15 108.890909 38 dih15 -177.398913 39 hc16 1.07996468 40 hcc16 112.727117 41 dih16 60.5199291 42 nc17 1.34217113 43 ncc17 119.105513 44 dih17 -127.692266 45 cn18 1.45531496 46 cnc18 122.938084 47 dih18 179.779933 48 hc19 1.0823342 49 hcn19 110.564191 50 dih19 120.375598 51 hn20 0.990106028 52 hnc20 119.32243 53 dih20 2.42867161 54 hc21 1.07678718 55 hcn21 108.582327 56 dih21 0.710606999 57 hc22 1.08279878 58 hcn22 110.532433 Energy -492.626766 at iter 3kete( 2) iterNT= 2 Diag of Hessian 0.37826520000000 0.32925090000000 0.25558740000000 0.80795730000000 0.65687460000000 0.38104120000000 0.25830790000000 0.20298270000000 0.38018640000000 0.27420380000000 0.19319660000000 0.52645010000000 0.71148450000000 0.13160450000000 0.38248040000000 0.61089350000000 0.05648180000000 0.31038370000000 0.56087050000000 0.39754330000000 0.79133130000000 0.69096050000000 0.17641680000000 0.36139970000000 0.32108610000000 0.27214040000000 0.53147440000000 0.34174000000000 0.05865720000000 0.31771080000000 0.59195020000000 0.34205970000000 0.39268620000000 0.27090090000000 0.20461820000000 0.36942910000000 0.27438000000000 0.22392720000000 0.38287830000000 0.26668740000000 0.20537310000000 0.55483320000000 0.73160190000000 0.14668130000000 0.38695830000000 0.44016670000000 0.05596840000000 0.37355790000000 0.29767000000000 0.20988530000000 0.54856330000000 0.31957980000000 0.04302760000000 0.39400520000000 0.29347550000000 0.21830620000000 0.37267280000000 0.29801410000000 eigenvalues of H -0.00490348934 0.00328978686 0.0180716277 0.0251792548 0.0302825526 0.0584993727 0.0761379937 0.0828033729 0.0848176614 0.126458446 0.143349284 0.144369309 0.149252251 0.181537481 0.185470961 0.207104014 0.213347209 0.222663062 0.241173659 0.262130885 0.264553382 0.276064569 0.279082729 0.281674668 0.286082621 0.307577385 0.328236812 0.345665975 0.352296628 0.356330364 0.356958206 0.363531586 0.367170211 0.377053765 0.38115674 0.382260932 0.383650631 0.393918293 0.39519096 0.402847996 0.406760956 0.407006773 0.413585962 0.431923336 0.466150117 0.489663652 0.494329433 0.520598843 0.531214535 0.545092655 0.559453446 0.597199892 0.698100063 0.792288079 0.833091958 0.887663997 1.18895996 1.28339849 first 10 eigenvector componentes phi psi of H 1 -0.063754295 -0.000911978303 2 0.722981774 0.0175927055 3 -0.352212907 0.00965132361 4 -0.0637467188 0.0036199002 5 0.0812870201 0.0232091876 6 -0.0527943811 0.0046605776 7 -0.269829243 0.00177546128 8 0.0123880513 0.00867193847 9 -0.104315344 -0.0105224325 10 -0.358448759 -0.00326931262 det of Hessian -2.70356803E-36 grad -0.00000280000000 0.00002520000000 0.00001040000000 -0.00005050000000 0.00020050000000 0.00002420000000 0.00006050000000 -0.00007880000000 0.00008590000000 -0.00011870000000 0.00027230000000 -0.00004400000000 -0.00002800000000 -0.00053580000000 -0.00019070000000 0.00036120000000 0.00052650000000 0.00001940000000 -0.00126280000000 -0.00048410000000 0.00006940000000 -0.00014750000000 0.00081530000000 0.00000960000000 -0.00024990000000 0.00006670000000 0.00003890000000 0.00014650000000 0.00004230000000 -0.00012540000000 0.00026250000000 -0.00125750000000 0.00012130000000 -0.00010390000000 -0.00007550000000 0.00001150000000 -0.00002100000000 0.00028300000000 -0.00013700000000 0.00008890000000 -0.00005680000000 0.00031950000000 -0.00119830000000 0.00211730000000 0.00004730000000 0.00076550000000 -0.00056800000000 -0.00002910000000 -0.00003730000000 0.00027850000000 0.00000690000000 0.00000640000000 0.00033420000000 0.00005730000000 -0.00007530000000 0.00020560000000 0.00032740000000 -0.00002800000000 gradcont 0.00001197508634 -0.00000254284553 -0.00004193019509 -0.00017306832483 0.00015772885468 0.00013415542294 -0.00010036026446 -0.00014937710065 -0.00004070670473 0.00002177572559 -0.00001618006984 -0.00046880912320 0.00025012035565 0.00022324554912 0.00009104238463 0.00063451922798 0.00055229986240 -0.00055182938251 0.00036762924156 -0.00068167035724 -0.00043645865365 0.00030190188141 0.00022198228274 0.00017747142511 -0.00041173316773 -0.00041680450700 0.00078965451683 -0.00019244409297 -0.00086739952532 0.00004531585565 -0.00044743380092 -0.00122244176720 0.00019884606149 0.00020094605995 0.00055664670380 -0.00002193369896 -0.00004057497326 0.00057638489150 -0.00007383856203 -0.00002581992821 0.00056797417314 0.00053017060001 -0.00038227430288 -0.00011688628015 0.00001568766797 -0.00016356843280 -0.00000046722358 0.00003740271836 -0.00006180135280 0.00009494757962 -0.00009211094831 0.00013685654731 0.00024340424891 0.00011860845691 -0.00000922246938 0.00020828635272 -0.00011559790865 0.00005206062732 full gradient norm 0.00152622555 projector by dyadic product print rgeq leave out rgrad -0.00000021669278 -0.00000000951527 0.00000060124848 -0.00000003642968 0.00000176350329 -0.00000025233902 -0.00000016317986 0.00000016902929 0.00000002730487 0.00000008759228 -0.00000108516738 -0.00000182082869 0.00000014914073 0.00000108250367 -0.00000127231723 -0.00000086386862 -0.00000236534334 -0.00000037566216 0.00000680641838 -0.00000191234571 0.00000000702333 0.00000126286397 -0.00000280667226 0.00000002394738 0.00000085895932 -0.00000042144790 -0.00000042862541 0.00000018682391 0.00000016536847 -0.00000055499769 -0.00000277892748 0.00000310938290 -0.00000007089949 -0.00000003323390 0.00000070756295 -0.00000008034270 -0.00000033354225 -0.00000067385647 0.00000009344170 -0.00000066949684 0.00000016637815 -0.00000100825423 -0.00000009084836 -0.00000595583479 -0.00000035756421 -0.00000147500525 0.00000157470192 0.00000011809544 -0.00000006474423 -0.00000085349785 0.00000012995350 -0.00000028096694 -0.00000100638150 -0.00000006723616 0.00000037308559 -0.00000061917969 -0.00000090271566 PES reduced grad norm 1.19076859E-05 tang from rgeq is 0.00021245771373 -0.00046264318798 -0.00234429958558 0.00051108654279 -0.00136320765080 -0.00023365159802 0.00105412397800 0.00002165695357 -0.00037189036224 0.00094167885121 -0.00333209305420 0.00043155767302 0.00064779419857 0.01031539910186 -0.00570394012424 -0.00064610933081 0.02366848434659 0.00191274762119 0.02552803236850 -0.25860564864275 -0.00045038483595 0.00052348385929 -0.16450997531087 0.00168433574659 -0.01884282671045 -0.26627736321054 -0.00116109822419 -0.00268111752638 -0.12898659753047 0.00180775075053 0.00380930191117 -0.29056792412727 0.00184048587368 -0.00265014260621 0.10096647142241 0.00021202148025 -0.00082011023722 0.11074616380796 -0.00315338758805 0.00386833672924 0.10386766126905 0.00035532455549 0.00170565836865 -0.20604167320385 0.00004767051146 -0.00251376551048 0.04392201824351 0.00005557976310 0.00048746020061 -0.00301701120746 -0.00007061986230 0.00163114551849 0.04786209324926 -0.00022450086463 -0.00069402784966 -0.00282400622242 -0.00087717248569 0.00045737746352 test: rgeq*tang gives 3.36039642E-19 -1.6093626E-20 -2.54233961E-19 -2.68562384E-19 1.12268923E-18 -1.02768919E-19 2.25866629E-19 -1.03494977E-18 -2.06332925E-18 -8.74958565E-20 2.28680367E-18 -2.30742363E-18 -2.74830428E-18 -7.05922552E-19 -1.62079754E-18 4.16020232E-18 -9.64929346E-19 9.28918534E-18 8.55524453E-18 -1.13575948E-16 2.9180285E-19 1.35910672E-17 -1.17151009E-17 3.87463972E-18 -2.77265118E-17 8.87812819E-17 -1.2926583E-18 -2.28233028E-18 -2.67715351E-19 -1.58891205E-17 4.38926336E-17 3.60129822E-17 1.53858241E-18 -9.59362751E-18 -1.41264912E-18 -1.67087506E-18 -3.88388429E-18 -1.94846198E-17 -7.41138609E-18 -3.84915594E-18 -1.16968566E-17 -5.64293349E-18 1.54668216E-18 1.92848226E-17 -1.09063962E-17 -4.04542936E-18 5.72594272E-19 -2.82909004E-19 2.13079608E-17 2.49705313E-18 4.70124462E-18 -4.57694253E-18 -2.65809527E-18 -2.61309664E-19 1.52127117E-18 4.72644385E-18 -3.22168981E-18 tang * gmat * told -1.00240414 tcov is -0.00088123447046 -0.00256924407239 -0.00531865857793 -0.00068494896907 -0.00426873640621 -0.17036158982155 0.40009393460776 0.44740305784228 0.03364504781851 -0.17790537893952 -0.14974094026026 0.04201678096521 -0.03783198232015 -0.35073081145179 0.09734257690501 0.20925159701739 -2.39422963575887 0.19963893638773 1.97791619164103 -1.14547738799585 -0.03056433182531 0.29198758691543 -1.00152762229756 -0.08331576734368 0.23135710028312 -0.24772080340040 0.03332220609707 0.03916695941775 0.56093302440837 -0.03620671329175 -0.98509145436476 0.19983410726559 -0.00133109364300 -0.11802293005490 0.15596858379098 -0.06302439438924 0.06830801535669 0.00960295646793 0.05217570727954 -0.00861380525566 -0.06939977554435 0.16587138616791 -0.09219689967685 -2.93992487463938 0.00877861211302 0.07512296887755 0.59441400311170 0.13431225597167 -0.06253477640143 -0.35615568604846 0.05715907801609 0.10027434466504 -0.47089140587768 -0.10426117435530 0.19322245952341 -0.34006934201801 -0.34538685521191 0.04783899120636 detK is 5.74232601E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 2 |rgnorm| 1.19076859E-05 pred-step length 0.351111 pred-step by tangent would be -0.00007459624033 0.00016243911238 0.00082310937179 -0.00017944810713 0.00047863720148 0.00008203764623 -0.00037011452404 -0.00000760399463 0.00013057479697 -0.00033063380313 0.00116993452435 -0.00015152464613 -0.00022744766885 -0.00362185009405 0.00200271612096 0.00022685609325 -0.00831026520742 -0.00067158673002 -0.00896317297294 0.09079928790060 0.00015813507014 -0.00018380094132 0.05776126194137 -0.00059138880832 0.00661592372913 0.09349291127422 0.00040767435859 0.00094136985580 0.04528861324552 -0.00063472117377 -0.00133748780333 0.10202159440825 -0.00064621483559 0.00093049422061 -0.03545043874759 -0.00007444307395 0.00028794972550 -0.03888419632078 0.00110718906943 -0.00135821557734 -0.03646907841584 -0.00012475836000 -0.00059887541548 0.07234349792028 -0.00001673764095 0.00088261072215 -0.01542150374750 -0.00001951466620 -0.00017115263850 0.00105930582206 0.00002479541047 -0.00057271313414 -0.01680490742284 0.00007882472308 0.00024368081232 0.00099153964876 0.00030798490862 -0.00016059025859 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.224603645 Ag is ... 0.00001133935499 -0.00002463990196 -0.00012491937084 0.00002713802671 -0.00007269821850 -0.00001240946912 0.00005603275687 0.00000132638630 -0.00001982067571 0.00005029107903 -0.00017716185428 0.00002323484638 0.00003476365420 0.00054855862623 -0.00030281076955 -0.00003461401608 0.00125742369219 0.00010160862188 0.00135766529509 -0.01376700855798 -0.00002398750006 0.00002723806715 -0.00873753005999 0.00008929576486 -0.00100323779048 -0.01417588568801 -0.00006179379731 -0.00014276339560 -0.00686258619275 0.00009612128865 0.00020330236631 -0.01546813500074 0.00009810506855 -0.00014103911988 0.00536861023587 0.00001128028415 -0.00004408879865 0.00588917500232 -0.00016793316368 0.00020652208908 0.00552293734758 0.00001894292816 0.00009115985186 -0.01094492895911 0.00000253894336 -0.00013376398530 0.00233419793144 0.00000296110377 0.00002598989135 -0.00016052046144 -0.00000370690053 0.00008668934981 0.00254327038307 -0.00001194793124 -0.00003701683571 -0.00015022108549 -0.00004667486932 0.00002438242889 tang*gmat*Ag -0.053149824 pred-step length set to 0.351111 pred-step by Branin used -0.00007490836494 0.00016277246546 0.00082522381827 -0.00017927520668 0.00048024818768 0.00008197759419 -0.00037015528704 -0.00000876217643 0.00013093640785 -0.00033222546655 0.00117034036318 -0.00015349059571 -0.00022965049584 -0.00362380662851 0.00200038358968 0.00022866197870 -0.00830660588082 -0.00067123180618 -0.00896880708904 0.09094556986604 0.00015846266484 -0.00017993607897 0.05772057503859 -0.00058989243650 0.00662744068050 0.09364663331342 0.00040821301788 0.00094310236782 0.04533459897451 -0.00063498219933 -0.00134302593636 0.10218329904298 -0.00064808715189 0.00093171171330 -0.03546531661061 -0.00007451813997 0.00029125288192 -0.03890419435499 0.00110937515626 -0.00136429559134 -0.03648480948457 -0.00012513796218 -0.00060220669155 0.07230276622096 -0.00001677239103 0.00088365179840 -0.01541983214153 -0.00001956120452 -0.00017169056513 0.00106040646224 0.00002448797644 -0.00057267432399 -0.01680097555962 0.00007892865108 0.00024453512934 0.00099236825257 0.00030833659839 -0.00016107158505 along NT |Ag| = 0.0531499022 at node 2 ketten-point nach predictor phi & psi is { 137.435361, -123.549622 }, smallest SVD of gmat(i,j) is 0.00730901233 Product of SVD of gmat(i,i) is 1.69905144E-14 vector of singular values 2.6567144175 2.1667094951 1.6603197969 0.7933178288 0.3259505332 7.8568602601 5.3000090641 4.4326865308 4.1979117711 3.8164328818 3.7185974965 3.4030225065 3.1818515156 3.0747085799 2.9045615459 2.7976279802 2.7406480978 2.6948222065 2.3441612118 2.0868856538 1.9190999739 1.7383425873 1.5005750429 1.4557681885 1.1412845166 0.9387267209 0.8956458809 0.8720875868 0.7061081302 0.6571041897 0.6317718234 0.5637290072 0.5036896068 0.4753425611 0.4324651229 0.4197485995 0.4113445324 0.3156203772 0.2973826529 0.2687598303 0.2566297488 0.2503184702 0.2486933335 0.2348341996 0.1999387741 0.1994418433 0.1699158223 0.1526719726 0.1320594401 0.1314476932 0.1009813635 0.0842319607 0.0688489861 0.0506271241 0.0325558271 0.0226265987 0.0073090123 0.0130872850 3 1.08241964828938 1.50871528314427 108.91009502682940 1.23075710907209 120.26798996919426 1.08137731529004 108.63866623218030 -52.71462449381035 1.08065195464935 113.47330997296507 -174.25841918974643 1.35270893704882 115.13755346193072 -115.98860087875352 1.46593173746107 130.06954952099937 181.23425263625134 1.53256439648068 104.24247428245850 137.43536069836730 1.23515482987958 117.94325126022453 55.18111412286033 1.08541668527403 107.62720337808476 -111.71250827695658 0.99460607241851 117.86144951581487 1.38327304095829 1.52622162059108 115.74744458383381 8.98515758472819 1.07653568381895 110.48008400592960 -60.69474799224910 1.08460747243254 108.90759637764067 -179.62795911417840 1.08055173116217 112.64894864643264 58.42950350999344 1.34210491337938 119.07100959464655 -123.54962229931417 1.45530608673185 122.98871369360677 178.89644155693867 1.08232385015149 110.55435359734024 120.43635470999681 0.99011898676358 119.28961856892688 1.46604660880760 1.07682894817094 108.59633787963520 0.76746551162844 1.08296194029743 110.52320417165919 smallest SVD of gmat(i,j) is 0.00730901233 Product of SVD of gmat(i,i) is 1.69905144E-14 vector of singular values 2.6567144175 2.1667094951 1.6603197969 0.7933178288 0.3259505332 7.8568602601 5.3000090641 4.4326865308 4.1979117711 3.8164328818 3.7185974965 3.4030225065 3.1818515156 3.0747085799 2.9045615459 2.7976279802 2.7406480978 2.6948222065 2.3441612118 2.0868856538 1.9190999739 1.7383425873 1.5005750429 1.4557681885 1.1412845166 0.9387267209 0.8956458809 0.8720875868 0.7061081302 0.6571041897 0.6317718234 0.5637290072 0.5036896068 0.4753425611 0.4324651229 0.4197485995 0.4113445324 0.3156203772 0.2973826529 0.2687598303 0.2566297488 0.2503184702 0.2486933335 0.2348341996 0.1999387741 0.1994418433 0.1699158223 0.1526719726 0.1320594401 0.1314476932 0.1009813635 0.0842319607 0.0688489861 0.0506271241 0.0325558271 0.0226265987 0.0073090123 0.0130872850 kette( 3) angstroem,degree in Vri2 1 ch2 1.08241965 2 cc3 1.50871528 3 cch3 108.910095 4 oc4 1.23075711 5 occ4 120.26799 6 hc5 1.08137732 7 hcc5 108.638666 8 dih5 -52.7146245 9 hc6 1.08065195 10 hcc6 113.47331 11 dih6 -174.258419 12 nc7 1.35270894 13 ncc7 115.137553 14 dih7 -115.988601 15 cn8 1.46593174 16 cnc8 130.06955 17 dih8 181.234253 18 cc9 1.5325644 19 ccn9 104.242474 20 dih9 137.435361 21 oc10 1.23515483 22 occ10 117.943251 23 dih10 55.1811141 24 hc11 1.08541669 25 hcn11 107.627203 26 dih11 -111.712508 27 hn12 0.994606072 28 hnc12 117.86145 29 dih12 1.38327304 30 cc13 1.52622162 31 ccn13 115.747445 32 dih13 8.98515758 33 hc14 1.07653568 34 hcc14 110.480084 35 dih14 -60.694748 36 hc15 1.08460747 37 hcc15 108.907596 38 dih15 -179.627959 39 hc16 1.08055173 40 hcc16 112.648949 41 dih16 58.4295035 42 nc17 1.34210491 43 ncc17 119.07101 44 dih17 -123.549622 45 cn18 1.45530609 46 cnc18 122.988714 47 dih18 178.896442 48 hc19 1.08232385 49 hcn19 110.554354 50 dih19 120.436355 51 hn20 0.990118987 52 hnc20 119.289619 53 dih20 1.46604661 54 hc21 1.07682895 55 hcn21 108.596338 56 dih21 0.767465512 57 hc22 1.08296194 58 hcn22 110.523204 Energy -492.626716 at iter 3kete( 3) iterNT= 1 Diag of Hessian 0.37836240000000 0.32909970000000 0.25563880000000 0.80863200000000 0.65477920000000 0.38094640000000 0.25822050000000 0.20301130000000 0.38002700000000 0.27427300000000 0.19342980000000 0.52644730000000 0.70948600000000 0.13192530000000 0.38059580000000 0.60450930000000 0.05779040000000 0.31106200000000 0.55197420000000 0.40980350000000 0.79127780000000 0.68666420000000 0.17501770000000 0.36224840000000 0.31981670000000 0.27094490000000 0.53046800000000 0.34242980000000 0.05922800000000 0.31807340000000 0.57882630000000 0.35244030000000 0.39373750000000 0.27181610000000 0.20482040000000 0.36972280000000 0.27410680000000 0.22301370000000 0.38113030000000 0.26526580000000 0.20603040000000 0.55485560000000 0.73214510000000 0.14767790000000 0.38691820000000 0.43918900000000 0.05594390000000 0.37359710000000 0.29771330000000 0.21001040000000 0.54852950000000 0.31969760000000 0.04316330000000 0.39390900000000 0.29340580000000 0.21821320000000 0.37229610000000 0.29821720000000 eigenvalues of H -0.0045450859 0.00308311538 0.0176272351 0.0252990327 0.0302910155 0.0585418585 0.0761804555 0.0829345256 0.0859492527 0.12682532 0.142869097 0.144711987 0.149128207 0.181614363 0.185878654 0.207025143 0.213219446 0.222756541 0.241120349 0.261870832 0.264861723 0.275701124 0.2772504 0.282217525 0.287731499 0.306929291 0.327372677 0.345174457 0.352170456 0.356309643 0.356667364 0.363449348 0.367171713 0.376881838 0.381116935 0.382160069 0.383596079 0.393780396 0.395290245 0.403507616 0.406108314 0.406816988 0.413567171 0.431457717 0.466178797 0.490638212 0.494295275 0.520197182 0.529060941 0.545077983 0.562696815 0.596831257 0.695679809 0.791258299 0.83311595 0.888309061 1.1853948 1.27416909 first 10 eigenvector componentes phi psi of H 1 0.0618179933 0.00133922805 2 -0.709695032 -0.0189455611 3 0.344015784 -0.0105530646 4 0.0627439161 -0.00212867333 5 -0.0815674137 -0.0214898708 6 0.0513823109 -0.00508209777 7 0.265714119 -0.00299072742 8 -0.0121316574 -0.00899028705 9 0.102457046 0.011802073 10 0.348377927 0.00291174163 det of Hessian -2.29490547E-36 grad -0.00001220000000 0.00005770000000 0.00002260000000 -0.00005390000000 -0.00015370000000 0.00003070000000 0.00009060000000 -0.00010410000000 0.00013340000000 -0.00014740000000 0.00036040000000 -0.00003730000000 -0.00055080000000 -0.00073140000000 -0.00012670000000 0.00188660000000 0.00072510000000 0.00000620000000 -0.00197740000000 -0.00061070000000 0.00014700000000 -0.00030170000000 0.00107700000000 0.00002810000000 -0.00030140000000 0.00009730000000 0.00006050000000 0.00058270000000 0.00004690000000 -0.00016160000000 0.00094880000000 -0.00167990000000 0.00009380000000 -0.00005070000000 -0.00010660000000 0.00002750000000 -0.00012950000000 0.00036040000000 -0.00020580000000 0.00018670000000 -0.00010950000000 0.00043200000000 -0.00160090000000 0.00283560000000 0.00006460000000 0.00106600000000 -0.00076650000000 -0.00003470000000 -0.00005970000000 0.00038410000000 0.00000970000000 0.00002290000000 0.00044610000000 0.00008570000000 -0.00010590000000 0.00027530000000 0.00043210000000 -0.00003100000000 gradcont -0.00007295571865 0.00019314550276 0.00001452394637 -0.00008732151797 -0.00012862648167 0.00027575330991 -0.00019154790614 -0.00006948002325 -0.00018847778596 0.00017908304011 0.00000447901725 -0.00077912749508 0.00029981896472 0.00011031444551 0.00028303978173 0.00108932860938 0.00063988496230 -0.00081455293630 0.00058478328825 -0.00084785208134 -0.00042871565131 0.00031587729599 0.00043794882202 0.00019748269741 -0.00047541676985 -0.00033757439786 0.00125532563586 -0.00004598670380 -0.00104411933599 0.00014732518686 -0.00070880423505 -0.00150538763593 0.00018621316547 0.00029467221155 0.00078189880821 -0.00006955002929 -0.00008002492091 0.00074977071260 -0.00006986928140 -0.00003694270993 0.00074613380263 0.00061634424217 -0.00040760879969 -0.00007980686339 0.00000107912661 -0.00015702448718 0.00002585942752 0.00005855514514 -0.00008484541998 0.00013225681666 -0.00008245391639 0.00014154864408 0.00038072361989 0.00018574560596 -0.00003756633280 0.00031450412885 -0.00017899383459 0.00009261057971 full gradient norm 0.00217981572 projector by dyadic product print rgeq leave out rgrad -0.00000854481688 0.00002203045437 0.00000873551230 0.00001750211166 -0.00043489701874 -0.00000389819885 0.00000476621705 0.00000763516679 0.00001189667142 0.00002067540318 -0.00002641920687 0.00002238031751 -0.00051097110806 0.00002824788523 0.00014132575543 0.00137430717944 -0.00002320421348 -0.00002178105700 -0.00018100353670 0.00007155883570 0.00004881421892 -0.00009121186853 -0.00008055868226 0.00001455061429 0.00005340484436 0.00000232825925 0.00000485298800 0.00037567799046 -0.00001271729712 0.00001504617739 0.00057345050569 0.00010376634277 -0.00007793058630 0.00009626356963 0.00000122790208 0.00001111469635 -0.00010025853503 -0.00004097691895 -0.00001182321298 0.00005996597833 -0.00002889691014 -0.00002149478863 0.00009447476428 -0.00016864542368 -0.00000283182655 -0.00001921126462 0.00003940485784 0.00000664138151 -0.00000701494674 -0.00001116394028 0.00000012089941 0.00001344694020 -0.00002819152018 0.00000452972655 0.00000117165729 -0.00001648444571 -0.00003242335839 PES reduced grad norm 0.00172537021 tang from rgeq is 0.00021827629100 -0.00010681778298 -0.00263344707327 0.00090978129792 -0.00257014215079 -0.00021448686708 0.00075277191225 0.00050541984472 -0.00039748729727 0.00148829648111 -0.00313928463338 -0.00060913612404 0.00000641674339 0.00994351671365 -0.00458706480907 0.00795634612614 0.02864777359617 0.00192843764513 0.02311626022088 -0.29799325906927 0.00016101597386 -0.00241989896177 -0.15605190736987 0.00142226421705 -0.02140259028493 -0.30875832771690 -0.00084016584084 0.00005123225327 -0.13941137194537 0.00090088017361 0.00889133185752 -0.33302566057684 0.00185002739768 -0.00136056100707 0.10014149968057 0.00032526190913 -0.00361220873888 0.11100556815865 -0.00376564068059 0.00659585283116 0.10347923375137 -0.00045463141964 0.00454647361034 -0.19452395463463 0.00015164371200 -0.00261596866129 0.04067714526411 0.00001520598131 0.00046153607528 -0.00311939568012 0.00003307857027 0.00160290189064 0.04275742950812 -0.00024556430124 -0.00086219260661 -0.00291377782689 -0.00093085068588 0.00040829893140 test: rgeq*tang gives 6.21710603E-19 1.54696009E-19 -2.50287979E-18 -7.49809447E-19 1.010775E-18 -5.20081538E-19 9.26243763E-19 -1.59909605E-18 -1.88207081E-18 -4.24442916E-20 2.53709529E-18 4.3932952E-18 4.50272127E-18 9.06544953E-18 4.0662346E-18 1.54521044E-17 -7.03143225E-19 4.26052279E-18 6.04897991E-18 1.34516244E-17 1.27364109E-17 1.35953023E-17 4.54221418E-19 -4.05890247E-18 1.47356998E-17 -1.76674794E-17 7.69963206E-18 -1.93689965E-18 -7.80072346E-18 1.58941233E-17 -1.72397302E-17 4.57667783E-18 9.64360245E-19 3.36691626E-18 2.42050087E-17 2.50840205E-18 -1.4055175E-17 -4.12991428E-19 1.25241431E-18 1.09583167E-17 7.92075398E-18 -1.45096744E-18 3.65257548E-17 -4.93341635E-17 -4.15046144E-18 -4.48758055E-18 2.84094851E-18 -4.12928562E-19 -1.91429446E-18 -5.00427065E-18 -4.7033622E-18 1.00248467E-17 -1.05660743E-17 -1.00161646E-18 1.40776876E-18 -2.70034104E-18 -6.12616579E-18 tang * gmat * told -0.992004338 tcov is -0.00098701841982 -0.00309052770830 -0.00638205274589 -0.00086546470303 -0.00637258483119 -0.16277789566556 0.42620812353513 0.44379489977889 0.04978804750823 -0.21507490058152 -0.07490092161322 0.06226719090150 0.02803982605742 -0.47858263368497 0.08040559330955 0.12189893145295 -2.33150154764783 0.18622748234946 1.39791847814472 -1.47412258285221 -0.02862721433900 0.23695692956021 -0.88967667320676 -0.06035745519897 0.23323558276511 -0.22757518877182 0.03526562979282 0.04167918206589 0.69545723990667 -0.04039089532126 -0.76924223619602 -0.04572954347759 0.00621729099184 -0.11527839744649 0.11324821937208 -0.05078552986334 0.04267227395842 0.03943680411108 0.03108098918218 0.01260490154745 -0.06674966430810 0.18666865368980 -0.14300071547745 -2.46268438102665 0.03052333784513 0.15404860357948 0.32630944804366 0.11657327270683 -0.05223018874535 -0.31948264999426 0.05225732872005 0.08532374779536 -0.42965596204752 -0.09227215865361 0.16307628543321 -0.30978503867648 -0.21820094303254 0.03697948822726 detK is 5.29791187E-35 dstep by linsolve dstep norm Chartesian whould be 0.00331438896 dstep norm by gmat whould be 0.0197680013 dstep is 0.00001924250089 -0.00014208340946 -0.00001556466854 -0.00004466857224 0.00002315503767 0.00000393087903 -0.00001871856279 -0.00000947090694 -0.00003431485762 -0.00003829564993 0.00002554860775 0.00029350018086 0.00036055425185 0.00027200983072 -0.00008874453688 -0.00209272506449 0.00023200766797 -0.00003147621181 0.00068439545195 0.00111392851420 -0.00010254012589 0.00028502396387 -0.00022405635199 -0.00001348531390 0.00005855842743 0.00134688085902 -0.00008597125643 -0.00018867495038 0.00036421927784 0.00016371723843 -0.00054328937209 0.00112812839160 0.00001824186605 -0.00014207569752 0.00033143043205 -0.00000411558804 0.00023218407559 0.00027762720884 0.00002634940485 -0.00023590061405 0.00038628804244 0.00009043611757 -0.00016426115324 -0.00036682598116 -0.00002307652600 -0.00010042571283 0.00030399519850 -0.00000764342660 0.00005977804717 -0.00006345663577 -0.00001772740966 0.00001864008175 0.00018570102933 -0.00002272524037 0.00000103018539 -0.00005367912161 0.00002617425238 -0.00000480430809 dstep phi & psi is 0.00111392851420 -0.00036682598116 point nach dstep addition in Bohr/radian 2.04549647562563 2.85091736272683 1.90082416748493 2.32574981427176 2.09909554849544 2.04351143957863 1.89608368747604 -0.92005322514938 2.04210246052364 1.98044456117288 -3.04135759201413 2.55654359980766 2.00988993928698 -2.02411095460351 2.77012149603885 2.26804915307741 3.16336640905897 2.89609627447432 1.82005877801282 2.39981346278551 2.33400243283493 2.05878307301586 0.96286806255020 2.05112732840883 1.87850760753742 -1.94840418913181 1.87944760915746 2.05688166433884 0.02450688810962 2.88430535542420 2.01963070373648 0.15794871084086 2.03437639064693 1.92809913314902 -1.05899175249501 2.04960750707959 1.90102830657421 -3.13482166368570 2.04197372979353 1.96585913694612 1.02017349669777 2.53630182984168 2.07801688384875 -2.15671450799574 2.75010758891627 2.14645755440521 3.12263589628196 2.04528855740597 1.92959723578789 2.10194745587051 1.87103648775550 2.08201523142978 0.02577304114252 2.03488961299581 1.89536466711108 0.01334112084805 2.04652819102543 1.92898899339861 ketten-point nach dstep addition phi & psi { 137.499184, -123.57064 }, Nr j in vri2 is = 3 hypo |dstep| 0.0197680013 rg 0.00172537021 smallest SVD of gmat(i,j) is 0.00731149768 Product of SVD of gmat(i,i) is 1.69167184E-14 vector of singular values 2.6567238996 2.1667267808 1.6603213334 0.7933472120 0.3259630287 7.8371393814 5.2992497717 4.4327204598 4.1979950891 3.8163703854 3.7186087767 3.4029402878 3.1812559444 3.0747523252 2.9047474177 2.7972066077 2.7408888997 2.6946510295 2.3440327094 2.0864397809 1.9188801268 1.7382003683 1.5007630174 1.4556349827 1.1413249278 0.9387995347 0.8957462238 0.8720490321 0.7061966620 0.6570737682 0.6316576351 0.5637389814 0.5036751391 0.4751984927 0.4325785383 0.4197332581 0.4113722772 0.3155753342 0.2973844727 0.2687764975 0.2565964072 0.2347995202 0.2503383741 0.2486961722 0.1999823476 0.1994785019 0.1699080560 0.1525505134 0.1314115152 0.1320142587 0.1010042070 0.0842497310 0.0688891459 0.0506475743 0.0325430822 0.0226112675 0.0073114977 0.0130801934 3 1.08242983097961 1.50864009586201 108.90920323700541 1.23073347148793 120.26931665513752 1.08137939542109 108.63759373752583 -52.71516713681017 1.08063379601355 113.47111579383314 -174.25695536233877 1.35286425061448 115.15821169900707 -115.97301586334672 1.46588477588710 129.94964520619385 181.24754569654365 1.53254773999115 104.28168725367678 137.49918410140455 1.23510056799624 117.95958193054106 55.16827663941894 1.08540954915514 107.63055852885738 -111.63533768763021 0.99456057840096 117.85063923737449 1.40414126855750 1.52630825599957 115.71631639551741 9.04979458081653 1.07654533699617 110.47194366802754 -60.67575842714360 1.08460529455772 108.92089954534522 -179.61205224671042 1.08056567466301 112.63543253675843 58.45163618467319 1.34215277009907 119.06159812375498 -123.57063988001309 1.45529387516345 122.98295972406221 178.91385919893966 1.08231980542540 110.55777862717726 120.43271891255685 0.99010960582488 119.29068656694912 1.47668649412212 1.07681692249483 108.59639690491079 0.76438992448841 1.08297579111161 110.52292890508025 smallest SVD of gmat(i,j) is 0.00731149768 Product of SVD of gmat(i,i) is 1.69167184E-14 vector of singular values 2.6567238996 2.1667267808 1.6603213334 0.7933472120 0.3259630287 7.8371393814 5.2992497717 4.4327204598 4.1979950891 3.8163703854 3.7186087767 3.4029402878 3.1812559444 3.0747523252 2.9047474177 2.7972066077 2.7408888997 2.6946510295 2.3440327094 2.0864397809 1.9188801268 1.7382003683 1.5007630174 1.4556349827 1.1413249278 0.9387995347 0.8957462238 0.8720490321 0.7061966620 0.6570737682 0.6316576351 0.5637389814 0.5036751391 0.4751984927 0.4325785383 0.4197332581 0.4113722772 0.3155753342 0.2973844727 0.2687764975 0.2565964072 0.2347995202 0.2503383741 0.2486961722 0.1999823476 0.1994785019 0.1699080560 0.1525505134 0.1314115152 0.1320142587 0.1010042070 0.0842497310 0.0688891459 0.0506475743 0.0325430822 0.0226112675 0.0073114977 0.0130801934 kette( 3) angstroem,degree in Vri2 1 ch2 1.08242983 2 cc3 1.5086401 3 cch3 108.909203 4 oc4 1.23073347 5 occ4 120.269317 6 hc5 1.0813794 7 hcc5 108.637594 8 dih5 -52.7151671 9 hc6 1.0806338 10 hcc6 113.471116 11 dih6 -174.256955 12 nc7 1.35286425 13 ncc7 115.158212 14 dih7 -115.973016 15 cn8 1.46588478 16 cnc8 129.949645 17 dih8 181.247546 18 cc9 1.53254774 19 ccn9 104.281687 20 dih9 137.499184 21 oc10 1.23510057 22 occ10 117.959582 23 dih10 55.1682766 24 hc11 1.08540955 25 hcn11 107.630559 26 dih11 -111.635338 27 hn12 0.994560578 28 hnc12 117.850639 29 dih12 1.40414127 30 cc13 1.52630826 31 ccn13 115.716316 32 dih13 9.04979458 33 hc14 1.07654534 34 hcc14 110.471944 35 dih14 -60.6757584 36 hc15 1.08460529 37 hcc15 108.9209 38 dih15 -179.612052 39 hc16 1.08056567 40 hcc16 112.635433 41 dih16 58.4516362 42 nc17 1.34215277 43 ncc17 119.061598 44 dih17 -123.57064 45 cn18 1.45529388 46 cnc18 122.98296 47 dih18 178.913859 48 hc19 1.08231981 49 hcn19 110.557779 50 dih19 120.432719 51 hn20 0.990109606 52 hnc20 119.290687 53 dih20 1.47668649 54 hc21 1.07681692 55 hcn21 108.596397 56 dih21 0.764389924 57 hc22 1.08297579 58 hcn22 110.522929 Energy -492.626724 at iter 3kete( 3) iterNT= 2 Diag of Hessian 0.37834100000000 0.32919150000000 0.25565580000000 0.80872760000000 0.65633750000000 0.38094240000000 0.25822690000000 0.20301280000000 0.38006530000000 0.27421130000000 0.19340590000000 0.52617940000000 0.71058450000000 0.13180800000000 0.38095480000000 0.60977920000000 0.05733350000000 0.31105180000000 0.55103320000000 0.40985270000000 0.79157680000000 0.68635800000000 0.17476860000000 0.36225890000000 0.31979210000000 0.27088400000000 0.53068660000000 0.34176750000000 0.05901540000000 0.31792890000000 0.58296310000000 0.35274640000000 0.39374000000000 0.27203890000000 0.20501060000000 0.36971790000000 0.27404820000000 0.22302070000000 0.38109070000000 0.26531490000000 0.20614110000000 0.55473410000000 0.73269780000000 0.14766900000000 0.38694460000000 0.43931580000000 0.05593500000000 0.37360390000000 0.29769670000000 0.20999090000000 0.54856770000000 0.31968670000000 0.04314820000000 0.39393560000000 0.29339690000000 0.21820880000000 0.37226210000000 0.29823680000000 eigenvalues of H -0.00469649798 0.00304296612 0.0177800434 0.0252354974 0.0302812771 0.0584995944 0.0761568494 0.0828924581 0.085458871 0.126743368 0.142911179 0.144791487 0.14907202 0.181614508 0.185941084 0.207052239 0.213262275 0.222655572 0.241183689 0.261929441 0.264865542 0.275731198 0.277288758 0.282175195 0.28777508 0.307063274 0.327274039 0.345113294 0.352139262 0.356294132 0.356650546 0.363525049 0.367221897 0.37689958 0.38112204 0.38215943 0.383641419 0.393793962 0.39527582 0.403472265 0.406103949 0.406812797 0.413561441 0.431555515 0.466126013 0.490139318 0.494292963 0.520124408 0.529128019 0.54510618 0.562561172 0.596768584 0.697155653 0.791342958 0.833379523 0.888838685 1.18722832 1.2820798 first 10 eigenvector componentes phi psi of H 1 0.0618644142 0.00136913336 2 -0.708955525 -0.0190747726 3 0.344127597 -0.0106863243 4 0.0626436666 -0.00164314653 5 -0.0812872556 -0.0211621504 6 0.0514248034 -0.00513320328 7 0.266232392 -0.00306414928 8 -0.0119960167 -0.00913203574 9 0.102383421 0.0119315408 10 0.348050476 0.00303566127 det of Hessian -2.36199572E-36 grad -0.00000350000000 0.00003350000000 0.00001380000000 -0.00006740000000 0.00027060000000 0.00003260000000 0.00008110000000 -0.00010590000000 0.00011500000000 -0.00015960000000 0.00036560000000 -0.00005880000000 -0.00003470000000 -0.00071870000000 -0.00025670000000 0.00047730000000 0.00070800000000 0.00002590000000 -0.00169490000000 -0.00065030000000 0.00009340000000 -0.00019820000000 0.00109360000000 0.00001280000000 -0.00033550000000 0.00008980000000 0.00005210000000 0.00019670000000 0.00005660000000 -0.00016830000000 0.00034910000000 -0.00168900000000 0.00016290000000 -0.00013950000000 -0.00010130000000 0.00001540000000 -0.00002790000000 0.00038000000000 -0.00018370000000 0.00011930000000 -0.00007630000000 0.00042920000000 -0.00160930000000 0.00284080000000 0.00006340000000 0.00102830000000 -0.00076190000000 -0.00003900000000 -0.00005010000000 0.00037390000000 0.00000940000000 0.00000860000000 0.00044860000000 0.00007690000000 -0.00010100000000 0.00027590000000 0.00043910000000 -0.00003740000000 gradcont 0.00001692766830 -0.00000476136273 -0.00005655683450 -0.00023182992709 0.00021296779411 0.00017891521266 -0.00013669232430 -0.00020371826500 -0.00005336733735 0.00003003391709 -0.00002395112028 -0.00055758507333 0.00029909678908 0.00028645704862 0.00008483275804 0.00077667796665 0.00070634139436 -0.00070795851854 0.00048714739075 -0.00082773614062 -0.00052716250561 0.00038989038453 0.00017334836485 0.00030912013531 -0.00060744980224 -0.00056753167538 0.00092306596660 -0.00020548584181 -0.00116215303846 0.00000147848497 -0.00048116131402 -0.00162229212301 0.00025170996568 0.00027329891868 0.00076774319967 -0.00000481445335 -0.00004920874731 0.00079612607843 -0.00010773864078 -0.00004259085087 0.00079993182981 0.00066083015261 -0.00048330333339 -0.00022081480697 0.00000263896989 -0.00019223349489 -0.00002544173895 0.00005040066714 -0.00007853640981 0.00010756897473 -0.00010503711190 0.00015579441268 0.00027543291906 0.00015967939305 -0.00001679505990 0.00026033085221 -0.00015514625035 0.00007170061547 full gradient norm 0.00194473411 projector by dyadic product print rgeq leave out rgrad -0.00000003155547 -0.00000034723455 0.00000064383109 0.00000035426987 0.00000376897427 -0.00000023062150 -0.00000034864568 0.00000012676123 -0.00000029588023 -0.00000011135240 -0.00000145711249 -0.00000216867294 0.00000309408522 0.00000213845453 -0.00000236733473 -0.00000882044109 -0.00000207431633 -0.00000065154088 0.00000972088488 -0.00000289688828 0.00000023040384 0.00000153456430 -0.00000482050214 -0.00000005716507 0.00000117832247 -0.00000031975701 -0.00000070407793 0.00000025447792 0.00000002847370 -0.00000067844798 -0.00000707337275 0.00000354112979 -0.00000005709213 -0.00000004460959 0.00000101911363 -0.00000014819962 -0.00000015244376 -0.00000087108984 0.00000036676315 -0.00000095934396 0.00000018518196 -0.00000112632477 -0.00000053974583 -0.00000996239969 -0.00000058682150 -0.00000146922076 0.00000283221806 0.00000022930365 -0.00000010655816 -0.00000117041536 0.00000031028330 -0.00000037011516 -0.00000146057813 -0.00000012338887 0.00000060150442 -0.00000097755471 -0.00000169145913 PES reduced grad norm 2.09796866E-05 tang from rgeq is 0.00022620206630 -0.00009532021932 -0.00270965664993 0.00090018167795 -0.00255171010535 -0.00022158597312 0.00083610537849 0.00049938118273 -0.00039774164168 0.00148772792317 -0.00325733413505 -0.00061767034556 -0.00008377196587 0.00984539962486 -0.00455744493224 0.00804727624446 0.02536646020636 0.00189267036785 0.02281232797297 -0.29342689705445 0.00018089442915 -0.00244258703296 -0.15652196363407 0.00145499421267 -0.02116335527630 -0.30415804033474 -0.00082849230238 0.00003703316743 -0.13909058327907 0.00090291299618 0.00890690767286 -0.32818409502395 0.00184586753275 -0.00129128524139 0.10029131054560 0.00033649178503 -0.00362168712644 0.11108782654786 -0.00376264569525 0.00654833642525 0.10364411755504 -0.00047839022566 0.00458139005816 -0.19474692707315 0.00016515155471 -0.00264112682494 0.04028058827049 0.00001204207219 0.00047392314078 -0.00312743044482 0.00003247213244 0.00161384926377 0.04254917113142 -0.00024716713446 -0.00086316521022 -0.00293216059894 -0.00092998305424 0.00038542837373 test: rgeq*tang gives -6.08448416E-19 1.38800907E-19 3.03065907E-18 9.62705884E-19 -1.29757507E-18 5.91930446E-21 -2.65172267E-18 3.66757325E-18 -1.1532519E-18 2.03330921E-18 -1.03626606E-17 -1.26033209E-18 3.6966106E-18 7.54383425E-18 3.0724532E-18 -1.48189473E-17 -6.40293381E-18 2.63525185E-18 -6.97139879E-18 -4.8681154E-17 -3.93616211E-18 6.63904424E-18 -1.51549017E-17 2.43840933E-18 -1.82748152E-17 5.17640098E-17 2.34923496E-17 -3.94373246E-18 -1.677112E-18 -3.22883666E-18 -4.44480589E-17 2.19754757E-17 1.4125267E-18 -1.72551199E-18 -2.61602982E-17 -4.83251818E-18 8.0165051E-19 -5.97641301E-19 2.21941161E-18 -9.31412649E-18 -7.96325121E-18 -5.68697921E-18 3.1494379E-17 -2.65532123E-17 4.40457133E-19 -6.64073831E-19 3.3576386E-18 -6.64497347E-19 -1.08725149E-17 -1.36135135E-17 -1.15387063E-18 -2.42187895E-18 2.7051056E-18 -7.85199542E-19 1.19601052E-18 -1.42301535E-19 -2.76640961E-18 tang * gmat * told -0.993694075 tcov is -0.00100590770274 -0.00311867173693 -0.00649800808151 -0.00087170247200 -0.00638574553211 -0.16448856151579 0.42818890807921 0.44874937011836 0.04824992631815 -0.21392624429525 -0.08223328947446 0.06246041667248 0.02226331423391 -0.46888338895750 0.08335926616196 0.12757732820197 -2.35274211496892 0.18783047703378 1.44077556314090 -1.44405574462733 -0.02914601083199 0.23961763521345 -0.89716091760564 -0.06254205280121 0.23001578691179 -0.22800332801337 0.03483654917482 0.03893938518177 0.68347717249951 -0.03923117446841 -0.77365957146497 -0.02940669221961 0.00568565338734 -0.11440915235994 0.11836940224317 -0.05122434695850 0.04255803322981 0.04115125753169 0.03233249225867 0.01347461816455 -0.06288592027533 0.18492180667859 -0.12646290375730 -2.50495207721852 0.02936279772629 0.14264292851430 0.34609959214469 0.11786084600813 -0.05160549532720 -0.32289979356798 0.05277847845581 0.08725409289556 -0.43389664463937 -0.09296132175083 0.16486381173790 -0.31271733886275 -0.22878862036662 0.03823211199289 detK is 5.50323127E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 3 |rgnorm| 2.09796866E-05 pred-step length 0.351111 pred-step by tangent would be -0.00007942203370 0.00003346797753 0.00095139025601 -0.00031606368913 0.00089593348680 0.00007780127261 -0.00029356579555 -0.00017533822645 0.00013965146555 -0.00052235763883 0.00114368584549 0.00021687085270 0.00002941325871 -0.00345682810768 0.00160016904760 -0.00282548720947 -0.00890644320952 -0.00066453738553 -0.00800965928692 0.10302541125168 -0.00006351402391 0.00085761917573 0.05495658317352 -0.00051086447300 0.00743068683442 0.10679323369997 0.00029089276078 -0.00001300275245 0.04883623378570 -0.00031702268500 -0.00312731325992 0.11522904578795 -0.00064810439529 0.00045338445239 -0.03521338233698 -0.00011814596713 0.00127161418865 -0.03900415786705 0.00132110629271 -0.00229919295060 -0.03639058975887 0.00016796807052 -0.00160857644471 0.06837778831158 -0.00005798652753 0.00092732868063 -0.01414295762824 -0.00000422810401 -0.00016639962788 0.00109807523091 -0.00001140132289 -0.00056664022885 -0.01493948202513 0.00008678309975 0.00030306680013 0.00102951384005 0.00032652728016 -0.00013532814173 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.196226928 Ag is ... 0.00001367152626 -0.00000571745815 -0.00016387635780 0.00005416839396 -0.00015411752075 -0.00001336984608 0.00005048162043 0.00003043234818 -0.00002401970788 0.00009015948819 -0.00019653691322 -0.00003686450201 -0.00000485034321 0.00059386176183 -0.00027408555290 0.00048635756268 0.00152487800408 0.00011390098729 0.00137608512451 -0.01772240875950 0.00001081141442 -0.00014820678866 -0.00941853532403 0.00008727485546 -0.00127839359571 -0.01837126687634 -0.00005001919612 0.00000134085060 -0.00839531797554 0.00005440335463 0.00053869064319 -0.01982081091027 0.00011171435629 -0.00007784079365 0.00604678817475 0.00002027844181 -0.00021943817207 0.00669862189736 -0.00022741256549 0.00039642439372 0.00624902254936 -0.00002875704968 0.00027688174023 -0.01172150698992 0.00000996673382 -0.00015952430336 0.00242616094022 0.00000073291724 0.00002873906709 -0.00018889313002 0.00000203575457 0.00009727205620 0.00256188673526 -0.00001491476574 -0.00005227137872 -0.00017701875863 -0.00005612360621 0.00002334876712 tang*gmat*Ag -0.060282395 pred-step length set to 0.351111 pred-step by Branin used -0.00007962861241 0.00003330083638 0.00095448355477 -0.00031549908673 0.00089764405940 0.00007787150252 -0.00029402579583 -0.00017725055807 0.00013990069388 -0.00052512607635 0.00114471211158 0.00021471407709 0.00002825040103 -0.00345889604256 0.00159638740055 -0.00283274720982 -0.00888151895396 -0.00066340636745 -0.00801488780279 0.10322262429269 -0.00006297014046 0.00086321751579 0.05485743762785 -0.00050832478460 0.00744589201268 0.10700184180894 0.00029133244573 -0.00000780966738 0.04889779741382 -0.00031686759467 -0.00313755667339 0.11544458462343 -0.00065067052589 0.00045337691434 -0.03521899039852 -0.00011811001589 0.00127809849655 -0.03901553907109 0.00132454465564 -0.00230893931002 -0.03639688687707 0.00016749292805 -0.00161267354978 0.06827089525941 -0.00005805037198 0.00092913539321 -0.01413096281689 -0.00000426881256 -0.00016738819000 0.00110019156290 -0.00001185707498 -0.00056655260850 -0.01492148587379 0.00008686975240 0.00030445008693 0.00103103032228 0.00032688704994 -0.00013599285793 along NT |Ag| = 0.0602826435 at node 3 ketten-point nach predictor phi & psi is { 143.413405, -119.659006 }, smallest SVD of gmat(i,j) is 0.00719908445 Product of SVD of gmat(i,i) is 1.7592228E-14 vector of singular values 2.6577467589 2.1667135635 1.6593409944 0.7938775387 0.3260951659 7.8034226405 5.3085847171 4.4146298508 4.2082505943 3.8157508766 3.7249037449 3.4025503476 3.1805526697 3.0702174095 2.9063640582 2.7954932324 2.7455563404 2.6927444906 2.3489258550 2.0817350385 1.9096231556 1.7366507420 1.5120780010 1.4547161025 1.1436713923 0.9358603331 0.8910574590 0.8766031983 0.7059657549 0.6568034864 0.6305021062 0.5623854309 0.5041394018 0.4738097381 0.4364713994 0.4182863171 0.4123338552 0.3140764877 0.2978681949 0.2677633878 0.2565995181 0.2346812719 0.2499694094 0.2483414582 0.1997951329 0.1991133787 0.1696038395 0.1543304069 0.1287920090 0.1367814979 0.1006966479 0.0850391758 0.0696203229 0.0513609802 0.0330418584 0.0235767867 0.0071990845 0.0125258242 4 1.08238769334383 1.50865771790102 108.96389111673186 1.23056651660573 120.32074787164423 1.08142060323460 108.62074730022631 -52.72532284578239 1.08070782825278 113.44102828571270 -174.19136818907950 1.35297787238061 115.15983032776843 -116.17119600989490 1.46672954749377 129.78734074538664 180.73867214087443 1.53219668055363 103.82246800574897 143.41340486945393 1.23506724564184 118.00904065138094 58.31137631474427 1.08514055533519 108.05717671919898 -105.50458370436039 0.99471474485089 117.85019177639099 4.20577870955743 1.52614057693435 115.53654763875625 15.66428209861834 1.07620101707396 110.49792025194900 -62.69365795132186 1.08454279344561 108.99412919556679 -181.84747798822818 1.08126659332252 112.50314005811738 56.36624816304782 1.34224140351592 118.96919873490431 -119.65900568776831 1.45526315623771 123.03619526110184 178.10421466280374 1.08231754646768 110.54818799027572 120.49575524625503 0.99010333133269 119.25822549335859 0.62174832286710 1.07686289197585 108.61384061009925 0.82346361096285 1.08314877224281 110.51513708821651 smallest SVD of gmat(i,j) is 0.00719908445 Product of SVD of gmat(i,i) is 1.7592228E-14 vector of singular values 2.6577467589 2.1667135635 1.6593409944 0.7938775387 0.3260951659 7.8034226405 5.3085847171 4.4146298508 4.2082505943 3.8157508766 3.7249037449 3.4025503476 3.1805526697 3.0702174095 2.9063640582 2.7954932324 2.7455563404 2.6927444906 2.3489258550 2.0817350385 1.9096231556 1.7366507420 1.5120780010 1.4547161025 1.1436713923 0.9358603331 0.8910574590 0.8766031983 0.7059657549 0.6568034864 0.6305021062 0.5623854309 0.5041394018 0.4738097381 0.4364713994 0.4182863171 0.4123338552 0.3140764877 0.2978681949 0.2677633878 0.2565995181 0.2346812719 0.2499694094 0.2483414582 0.1997951329 0.1991133787 0.1696038395 0.1543304069 0.1287920090 0.1367814979 0.1006966479 0.0850391758 0.0696203229 0.0513609802 0.0330418584 0.0235767867 0.0071990845 0.0125258242 kette( 4) angstroem,degree in Vri2 1 ch2 1.08238769 2 cc3 1.50865772 3 cch3 108.963891 4 oc4 1.23056652 5 occ4 120.320748 6 hc5 1.0814206 7 hcc5 108.620747 8 dih5 -52.7253228 9 hc6 1.08070783 10 hcc6 113.441028 11 dih6 -174.191368 12 nc7 1.35297787 13 ncc7 115.15983 14 dih7 -116.171196 15 cn8 1.46672955 16 cnc8 129.787341 17 dih8 180.738672 18 cc9 1.53219668 19 ccn9 103.822468 20 dih9 143.413405 21 oc10 1.23506725 22 occ10 118.009041 23 dih10 58.3113763 24 hc11 1.08514056 25 hcn11 108.057177 26 dih11 -105.504584 27 hn12 0.994714745 28 hnc12 117.850192 29 dih12 4.20577871 30 cc13 1.52614058 31 ccn13 115.536548 32 dih13 15.6642821 33 hc14 1.07620102 34 hcc14 110.49792 35 dih14 -62.693658 36 hc15 1.08454279 37 hcc15 108.994129 38 dih15 -181.847478 39 hc16 1.08126659 40 hcc16 112.50314 41 dih16 56.3662482 42 nc17 1.3422414 43 ncc17 118.969199 44 dih17 -119.659006 45 cn18 1.45526316 46 cnc18 123.036195 47 dih18 178.104215 48 hc19 1.08231755 49 hcn19 110.548188 50 dih19 120.495755 51 hn20 0.990103331 52 hnc20 119.258225 53 dih20 0.621748323 54 hc21 1.07686289 55 hcn21 108.613841 56 dih21 0.823463611 57 hc22 1.08314877 58 hcn22 110.515137 Energy -492.626712 at iter 3kete( 4) iterNT= 1 Diag of Hessian 0.37844150000000 0.32910700000000 0.25571360000000 0.80998990000000 0.65334100000000 0.38085640000000 0.25812330000000 0.20300760000000 0.37989970000000 0.27424240000000 0.19367800000000 0.52565260000000 0.70728600000000 0.13242820000000 0.37925240000000 0.59947450000000 0.05877630000000 0.31184440000000 0.54371260000000 0.42064620000000 0.79215980000000 0.68220120000000 0.17252770000000 0.36309270000000 0.31826930000000 0.26913930000000 0.52991690000000 0.34294070000000 0.05876090000000 0.31822740000000 0.56715530000000 0.36501390000000 0.39482770000000 0.27288120000000 0.20556820000000 0.37006630000000 0.27357390000000 0.22185340000000 0.37907510000000 0.26389260000000 0.20699760000000 0.55440220000000 0.73410680000000 0.14870130000000 0.38694830000000 0.43839100000000 0.05582250000000 0.37361730000000 0.29775170000000 0.21012900000000 0.54861680000000 0.31978010000000 0.04317070000000 0.39382860000000 0.29332180000000 0.21810590000000 0.37185720000000 0.29845460000000 eigenvalues of H -0.00415273041 0.00272551002 0.0170540191 0.0253853302 0.0301386253 0.0584120382 0.0761593473 0.0829279172 0.085212326 0.126863274 0.14234959 0.145493776 0.148836557 0.181699232 0.186664959 0.206913491 0.21309865 0.222643068 0.241002791 0.261659438 0.265088454 0.274557663 0.276381284 0.282427637 0.28955983 0.306294537 0.325956348 0.344664711 0.351875002 0.356017249 0.356596226 0.363506385 0.367279976 0.376606081 0.381064903 0.382053188 0.383746397 0.393643773 0.395381195 0.404180824 0.405251516 0.40680046 0.413526486 0.431156134 0.466082796 0.490987731 0.494291152 0.519170288 0.527285766 0.545100285 0.565551569 0.59669231 0.693222548 0.790673095 0.833593274 0.890954674 1.1825415 1.26977004 first 10 eigenvector componentes phi psi of H 1 0.0596370983 -0.00196392692 2 -0.69137888 0.0207965415 3 0.33383025 0.0119273852 4 0.0611630234 -0.000175415109 5 -0.0809603289 0.0188921655 6 0.0497096515 0.00550873072 7 0.260909638 0.00467741696 8 -0.0115609371 0.0094897543 9 0.0998355733 -0.0135423429 10 0.33560687 -0.00245268868 det of Hessian -1.74320283E-36 grad -0.00001620000000 0.00007350000000 0.00002870000000 -0.00008560000000 -0.00019090000000 0.00003790000000 0.00011520000000 -0.00013190000000 0.00017000000000 -0.00018680000000 0.00045000000000 -0.00004230000000 -0.00070740000000 -0.00089490000000 -0.00015740000000 0.00236440000000 0.00088280000000 -0.00001710000000 -0.00247560000000 -0.00084800000000 0.00018330000000 -0.00035850000000 0.00133310000000 0.00003710000000 -0.00036060000000 0.00011000000000 0.00007790000000 0.00068580000000 0.00011470000000 -0.00019750000000 0.00120000000000 -0.00199890000000 0.00010120000000 -0.00005790000000 -0.00013260000000 0.00003300000000 -0.00015640000000 0.00041550000000 -0.00024210000000 0.00022710000000 -0.00013910000000 0.00054750000000 -0.00210630000000 0.00356540000000 0.00007970000000 0.00135060000000 -0.00096970000000 -0.00004380000000 -0.00007710000000 0.00048330000000 0.00001780000000 0.00002260000000 0.00055550000000 0.00010730000000 -0.00013190000000 0.00034680000000 0.00054540000000 -0.00004260000000 gradcont -0.00009356608477 0.00025307215905 0.00001563735217 -0.00014669552818 -0.00015512747268 0.00032610440747 -0.00022623481659 -0.00007040103124 -0.00022308197398 0.00022226359633 0.00000620495269 -0.00083469819714 0.00033658044687 0.00009463284834 0.00028167628312 0.00125758051822 0.00070279742492 -0.00095544525860 0.00068068682413 -0.00086760092629 -0.00049783585395 0.00040424792110 0.00039790141458 0.00031372906349 -0.00064478482085 -0.00037413842892 0.00139087384838 -0.00003428173166 -0.00119958821899 0.00010085147100 -0.00072042189597 -0.00175753203898 0.00019127833254 0.00036682442890 0.00098182338655 -0.00007072039508 -0.00008728476694 0.00091881683246 -0.00006650591159 -0.00005928870080 0.00094242141092 0.00075137872852 -0.00050158723480 -0.00017501194181 -0.00000361921899 -0.00018332175623 0.00000598635555 0.00007404200833 -0.00010436617793 0.00014202903954 -0.00009723225035 0.00016015760508 0.00041577725691 0.00023336244106 -0.00004662290816 0.00037017133852 -0.00022150399177 0.00011594607749 full gradient norm 0.00253904538 projector by dyadic product print rgeq leave out rgrad -0.00001172155016 0.00002979650677 0.00001171277648 0.00000188420110 -0.00053543177875 -0.00000449084414 0.00001003364351 0.00000500157860 0.00002113015028 0.00001913147780 -0.00002394353607 0.00003082227577 -0.00065860033972 0.00003584541933 0.00017099391641 0.00173672209111 -0.00003404678191 -0.00005138330564 -0.00027459633499 -0.00001207417375 0.00006299957165 -0.00010060306118 -0.00008517873422 0.00002049884975 0.00007411849268 -0.00000636248108 0.00000971946198 0.00043214986706 0.00004165493888 0.00001893267051 0.00074010953065 0.00018650630523 -0.00010920992763 0.00012216456926 -0.00000048572984 0.00001292419039 -0.00012057240131 -0.00007628012077 -0.00000443330009 0.00007182133414 -0.00004034245965 -0.00000813663825 -0.00002907142270 -0.00011549969179 -0.00000291967801 0.00002096368667 0.00001772097415 0.00000685281194 -0.00001254855064 -0.00000099029949 0.00000606337284 0.00001101780215 -0.00002561747353 0.00000784752778 -0.00000071230567 -0.00001070384034 -0.00002374920241 PES reduced grad norm 0.0021725347 tang from rgeq is 0.00021845379091 0.00042273191095 -0.00288544048155 0.00117416639930 -0.00406396358834 -0.00018508063570 0.00032349939376 0.00111013320885 -0.00041245755797 0.00217666702969 -0.00269656766502 -0.00155538013947 -0.00109502653977 0.00845654119224 -0.00285915543894 0.01948541187506 0.02974630550850 0.00171455705583 0.01773103605867 -0.33496303214090 0.00080449878083 -0.00529839393199 -0.13622269398364 0.00102875791371 -0.02253795497684 -0.34894725757809 -0.00036228443953 0.00251297975102 -0.14284478411572 -0.00007548679136 0.01534067068081 -0.37003196932192 0.00157106562668 0.00112800524489 0.08975650603214 0.00040909585670 -0.00715342460851 0.10076817489796 -0.00431488815577 0.00962850954532 0.09343256195991 -0.00118074388316 0.00687972628848 -0.16789914225639 0.00026639205091 -0.00258003338112 0.03292657818712 -0.00001820233344 0.00045562793858 -0.00311052909311 0.00016084061025 0.00150981701619 0.03308632090380 -0.00024783914698 -0.00104522484968 -0.00288270428764 -0.00093893516117 0.00039475980907 test: rgeq*tang gives 3.17150973E-19 -1.26731349E-18 -6.45163489E-18 -9.53732629E-19 -7.94577785E-18 -2.90909495E-19 -1.47364542E-18 -1.28685977E-18 -2.27640105E-21 -3.62583041E-19 3.54003855E-18 3.63805945E-18 -2.53528873E-18 -1.93614526E-18 9.07717564E-18 1.61614945E-17 5.39567928E-18 2.72053483E-17 4.17004908E-17 -4.69576008E-17 9.94628438E-18 3.17044432E-18 2.91019345E-18 2.63152623E-18 -9.82825564E-18 1.19974739E-17 8.16297563E-18 6.03381273E-18 -2.09315076E-18 8.88908139E-19 4.21616274E-18 2.35341487E-17 2.29810627E-19 3.34057883E-18 1.37847995E-18 1.16066509E-17 4.34534519E-18 3.18876803E-18 -4.00606879E-19 -1.14201548E-17 2.93360514E-18 4.16655507E-18 3.8949963E-17 4.43654682E-18 -1.65002018E-18 1.55938766E-18 1.88888347E-18 -1.44842634E-19 3.45250629E-18 -4.64851681E-18 1.76495196E-18 -8.2486186E-18 -5.08246238E-19 7.77999762E-19 2.40218544E-18 -6.20028117E-19 6.96261083E-19 tang * gmat * told -0.966667269 tcov is -0.00107593898017 -0.00365258669193 -0.00748408231946 -0.00119088259522 -0.00893492535759 -0.14599872207675 0.45024851615580 0.39389361140072 0.08269459877920 -0.27798307563526 0.05236127035551 0.04012324680460 -0.06331468209985 -0.61244043170076 0.03495317204096 0.26861473312638 -2.06713093881476 0.13189900621121 0.32908655478795 -1.86561911358244 -0.02352867660976 0.15338396230716 -0.69109830510777 -0.02382953665820 0.22994354538394 -0.18624151660609 0.03572092366909 0.04935674282680 0.84993360110235 -0.03683144741954 -0.43244478365065 -0.38558567487902 0.01937166998640 -0.10347176584759 0.04298773039782 -0.03209822143889 0.01182787274364 0.07540593825754 -0.00040676632338 0.04333689111786 -0.07091420514670 0.19277327529439 -0.29547167279561 -1.64104844140597 0.04785738499858 0.25481005268904 -0.14272541545643 0.08168770904005 -0.03410230107247 -0.25581399156941 0.04215872855835 0.05405027723002 -0.35417704046369 -0.07016437355905 0.10629556935395 -0.26362526226752 -0.01856283577081 0.00120441998399 detK is 4.836039E-35 dstep by linsolve dstep norm Chartesian whould be 0.0049006455 dstep norm by gmat whould be 0.0245851259 dstep is 0.00002657072513 -0.00018894526352 -0.00004993959111 -0.00002288899040 -0.00001838467715 0.00000618936501 -0.00002782640734 0.00001877077461 -0.00005057381646 -0.00001866660160 0.00002609319144 0.00033331613986 0.00051155672958 0.00042988338936 -0.00007496056336 -0.00257026237813 0.00062587582308 -0.00003151233036 0.00109171889300 -0.00142129181601 -0.00011739706560 0.00019358697102 0.00060715151935 -0.00004513935267 -0.00028545253360 -0.00134311560688 -0.00011659744649 -0.00007751579705 -0.00113749939760 0.00017439457613 -0.00051197038844 -0.00196683209770 0.00007324388436 -0.00023650811744 0.00118018927763 0.00000049231025 0.00017204207620 0.00129254976523 -0.00002929288952 -0.00010337617759 0.00128332676602 0.00009451014720 -0.00002738585877 0.00027636117102 -0.00002685726009 -0.00014856614539 0.00060813193188 -0.00000839590447 0.00007782371268 -0.00011397719236 -0.00001378612172 0.00001769190877 0.00030746217718 -0.00002815513622 -0.00002149249362 -0.00008979717050 0.00001882500120 0.00002191108084 dstep phi & psi is -0.00142129181601 0.00027636117102 point nach dstep addition in Bohr/radian 2.04544341773834 2.85076171829969 1.90172871144859 2.32541142619463 2.09997480787768 2.04359550044616 1.89576183527287 -0.92021170493284 2.04219178740106 1.97990076849493 -3.04018678671110 2.55709163002462 2.01042974641759 -2.02713996725671 2.77164292287604 2.26264614348947 3.15511076592809 2.89540135577651 1.81313560910304 2.50161479526219 2.33382206562888 2.05983987750267 1.01833265169740 2.05057386427157 1.88566804701650 -1.84274546292975 1.87962234415671 2.05679633887442 0.07226718612584 2.88416288240567 2.01598117667464 0.27142646336659 2.03379896400539 1.92831600194592 -1.09303055361590 2.04948988937395 1.90247844714696 -3.17254465299155 2.04326898155965 1.96344682145851 0.98505993658671 2.53656383291693 2.07637682444019 -2.08816725156531 2.75002268128421 2.14723812365303 3.10911306539695 2.04527589268893 1.92950767131057 2.10293367024104 1.87101084455880 2.08146637073005 0.01115901744590 2.03494832761198 1.89564762470439 0.01428235399983 2.04687390307658 1.92887491162151 ketten-point nach dstep addition phi & psi { 143.331971, -119.643171 }, Nr j in vri2 is = 4 hypo |dstep| 0.0245851259 rg 0.0021725347 smallest SVD of gmat(i,j) is 0.00720745107 Product of SVD of gmat(i,i) is 1.75066007E-14 vector of singular values 2.6577121266 2.1667381926 1.6593855247 0.7938904426 0.3261045711 7.7803890786 5.3079189949 4.4144881251 4.2086945272 3.8157217926 3.7247290478 3.4024935669 3.1798560863 3.0702988227 2.9064107700 2.7951717745 2.7459757795 2.6926026498 2.3486558228 2.0814611489 1.9095161838 1.7364491509 1.5119266608 1.4546371172 1.1436516628 0.9358869499 0.8912006685 0.8765692546 0.7060312474 0.6567831842 0.6304682353 0.5623967603 0.5041055339 0.4736567977 0.4365479218 0.4183170667 0.4123035543 0.3140994199 0.2978423540 0.2678155366 0.2565606094 0.2346558853 0.2500105959 0.2483589193 0.1999119660 0.1991226744 0.1695849905 0.1541410369 0.1287698964 0.1367604687 0.1007160503 0.0850614391 0.0697061919 0.0513771629 0.0330151674 0.0235262245 0.0072074511 0.0125210127 4 1.08240175396229 1.50855773240014 108.96102978890859 1.23055440427686 120.31969450722767 1.08142387850464 108.61915296451458 -52.72424735961080 1.08068106574878 113.43995876821512 -174.18987315932418 1.35315425563878 115.18914036958184 -116.14656550581105 1.46668988008251 129.64007555773802 180.77453218431393 1.53218000495099 103.88501889121719 143.33197084630905 1.23500512180668 118.02013236787478 58.34616353459759 1.08511666862482 108.04082149364564 -105.58153856062899 0.99465304415583 117.84575044834010 4.14060479437146 1.52623286254511 115.50721389603548 15.55159091953645 1.07623977605805 110.48436933489407 -62.62603808616311 1.08454305396490 109.00398648050816 -181.77342034129592 1.08125109219708 112.49721703939363 56.43977737104640 1.34229141611867 118.96762964076625 -119.64317135892519 1.45524894399152 123.02768304792640 178.13905805615761 1.08231310354756 110.55264696059271 120.48922483412139 0.99009603603319 119.25923916507070 0.63936460811577 1.07684799292337 108.61260918091401 0.81831861204095 1.08315873400178 110.51639250068274 smallest SVD of gmat(i,j) is 0.00720745107 Product of SVD of gmat(i,i) is 1.75066007E-14 vector of singular values 2.6577121266 2.1667381926 1.6593855247 0.7938904426 0.3261045711 7.7803890786 5.3079189949 4.4144881251 4.2086945272 3.8157217926 3.7247290478 3.4024935669 3.1798560863 3.0702988227 2.9064107700 2.7951717745 2.7459757795 2.6926026498 2.3486558228 2.0814611489 1.9095161838 1.7364491509 1.5119266608 1.4546371172 1.1436516628 0.9358869499 0.8912006685 0.8765692546 0.7060312474 0.6567831842 0.6304682353 0.5623967603 0.5041055339 0.4736567977 0.4365479218 0.4183170667 0.4123035543 0.3140994199 0.2978423540 0.2678155366 0.2565606094 0.2346558853 0.2500105959 0.2483589193 0.1999119660 0.1991226744 0.1695849905 0.1541410369 0.1287698964 0.1367604687 0.1007160503 0.0850614391 0.0697061919 0.0513771629 0.0330151674 0.0235262245 0.0072074511 0.0125210127 kette( 4) angstroem,degree in Vri2 1 ch2 1.08240175 2 cc3 1.50855773 3 cch3 108.96103 4 oc4 1.2305544 5 occ4 120.319695 6 hc5 1.08142388 7 hcc5 108.619153 8 dih5 -52.7242474 9 hc6 1.08068107 10 hcc6 113.439959 11 dih6 -174.189873 12 nc7 1.35315426 13 ncc7 115.18914 14 dih7 -116.146566 15 cn8 1.46668988 16 cnc8 129.640076 17 dih8 180.774532 18 cc9 1.53218 19 ccn9 103.885019 20 dih9 143.331971 21 oc10 1.23500512 22 occ10 118.020132 23 dih10 58.3461635 24 hc11 1.08511667 25 hcn11 108.040821 26 dih11 -105.581539 27 hn12 0.994653044 28 hnc12 117.84575 29 dih12 4.14060479 30 cc13 1.52623286 31 ccn13 115.507214 32 dih13 15.5515909 33 hc14 1.07623978 34 hcc14 110.484369 35 dih14 -62.6260381 36 hc15 1.08454305 37 hcc15 109.003986 38 dih15 -181.77342 39 hc16 1.08125109 40 hcc16 112.497217 41 dih16 56.4397774 42 nc17 1.34229142 43 ncc17 118.96763 44 dih17 -119.643171 45 cn18 1.45524894 46 cnc18 123.027683 47 dih18 178.139058 48 hc19 1.0823131 49 hcn19 110.552647 50 dih19 120.489225 51 hn20 0.990096036 52 hnc20 119.259239 53 dih20 0.639364608 54 hc21 1.07684799 55 hcn21 108.612609 56 dih21 0.818318612 57 hc22 1.08315873 58 hcn22 110.516393 Energy -492.626713 at iter 3kete( 4) iterNT= 2 Diag of Hessian 0.37841260000000 0.32923010000000 0.25573520000000 0.81000750000000 0.65539750000000 0.38084950000000 0.25814160000000 0.20301570000000 0.37995640000000 0.27415060000000 0.19363200000000 0.52536000000000 0.70867900000000 0.13229770000000 0.37966970000000 0.60624420000000 0.05814870000000 0.31176200000000 0.54178190000000 0.42041690000000 0.79252850000000 0.68185670000000 0.17222120000000 0.36313530000000 0.31833670000000 0.26919210000000 0.53020910000000 0.34204820000000 0.05846440000000 0.31806840000000 0.57228090000000 0.36501820000000 0.39476280000000 0.27317940000000 0.20583020000000 0.37005640000000 0.27353630000000 0.22183590000000 0.37910400000000 0.26393510000000 0.20704470000000 0.55428720000000 0.73429910000000 0.14861020000000 0.38697770000000 0.43857990000000 0.05580300000000 0.37362470000000 0.29773060000000 0.21010160000000 0.54864430000000 0.31973130000000 0.04314480000000 0.39386130000000 0.29331740000000 0.21810810000000 0.37183110000000 0.29846490000000 eigenvalues of H -0.00436144614 0.00266568625 0.0172088847 0.0252986743 0.0301183392 0.0583452141 0.0761238763 0.082837494 0.0845505193 0.126768315 0.142406032 0.145563771 0.148781843 0.181695819 0.186731902 0.206945121 0.213134727 0.222505272 0.241105739 0.261732259 0.265085949 0.274638273 0.27637032 0.282358364 0.289631526 0.306411374 0.325794766 0.344531787 0.351866152 0.355984375 0.356593406 0.363561577 0.367350298 0.37661803 0.381072168 0.382052329 0.383789527 0.393663408 0.395359675 0.404145128 0.405228319 0.406796029 0.413522341 0.431254691 0.466030337 0.490373221 0.494279292 0.518971113 0.527463047 0.545124974 0.56535406 0.596585672 0.695095072 0.790654951 0.833850016 0.891023331 1.18504977 1.27895779 first 10 eigenvector componentes phi psi of H 1 0.0596259499 -0.00201833928 2 -0.689576968 0.0210289153 3 0.333547006 0.012135048 4 0.0609410386 -0.00078128885 5 -0.0803940894 0.0185319269 6 0.04969393 0.00554243792 7 0.261157458 0.00478313988 8 -0.0113943529 0.00966936953 9 0.0996076425 -0.0137101287 10 0.334853019 -0.00255405464 det of Hessian -1.80070332E-36 grad -0.00000410000000 0.00004150000000 0.00001710000000 -0.00008340000000 0.00034030000000 0.00004100000000 0.00010130000000 -0.00013250000000 0.00014340000000 -0.00019980000000 0.00045830000000 -0.00007310000000 -0.00003870000000 -0.00089890000000 -0.00032240000000 0.00058640000000 0.00088840000000 0.00003210000000 -0.00212230000000 -0.00081450000000 0.00011720000000 -0.00024900000000 0.00136800000000 0.00001590000000 -0.00042010000000 0.00011250000000 0.00006500000000 0.00024680000000 0.00007050000000 -0.00021040000000 0.00043310000000 -0.00211560000000 0.00020400000000 -0.00017480000000 -0.00012660000000 0.00001920000000 -0.00003440000000 0.00047560000000 -0.00022960000000 0.00014970000000 -0.00009540000000 0.00053860000000 -0.00201690000000 0.00355320000000 0.00007920000000 0.00128890000000 -0.00095300000000 -0.00004860000000 -0.00006290000000 0.00046800000000 0.00001190000000 0.00001110000000 0.00056150000000 0.00009640000000 -0.00012660000000 0.00034500000000 0.00054930000000 -0.00004630000000 gradcont 0.00002213237727 -0.00000779557571 -0.00007099532050 -0.00028852460722 0.00026785649690 0.00022241389987 -0.00017147940643 -0.00025282067170 -0.00006566567084 0.00003908681075 -0.00002869609739 -0.00059687007674 0.00032352621695 0.00033349999389 0.00006378908638 0.00086651823213 0.00082108719856 -0.00081960138518 0.00056915205421 -0.00091579632426 -0.00059184429558 0.00047216120313 0.00008081630492 0.00045308228916 -0.00081225340490 -0.00071616609616 0.00096902145554 -0.00018813356139 -0.00142630957082 -0.00008041731001 -0.00044316076212 -0.00195673853259 0.00029822528127 0.00033785927776 0.00094767067261 0.00002423606663 -0.00005527945796 0.00099196003125 -0.00014713003593 -0.00005435437224 0.00100809309454 0.00076939496034 -0.00057382283713 -0.00035344432093 -0.00001758039361 -0.00020936266345 -0.00005460149728 0.00006327501380 -0.00009387811076 0.00011425877894 -0.00011097847775 0.00016289256370 0.00029641344289 0.00020120108776 -0.00002610161295 0.00030686153115 -0.00019068786435 0.00009409181677 full gradient norm 0.00229465317 projector by dyadic product print rgeq leave out rgrad 0.00000024324707 -0.00000088410068 0.00000062561458 0.00000144308493 0.00000616951019 -0.00000011107999 -0.00000069142248 0.00000026856980 -0.00000097552316 -0.00000008551853 -0.00000133535331 -0.00000218525911 0.00000862641631 0.00000374655405 -0.00000392017634 -0.00002232854139 -0.00000076751143 -0.00000114830513 0.00001225616586 -0.00000381047004 0.00000053139778 0.00000111112415 -0.00000746141570 -0.00000019996757 0.00000149449969 -0.00000034954015 -0.00000112219240 0.00000080747220 -0.00000033985732 -0.00000050135299 -0.00001290654355 0.00000382968470 -0.00000005772854 -0.00000017151451 0.00000152578845 -0.00000026972823 0.00000034597653 -0.00000133345800 0.00000089162878 -0.00000089085948 0.00000037608616 -0.00000026217048 -0.00000238219702 -0.00001657467050 -0.00000092542001 -0.00000059507722 0.00000461109451 0.00000052362199 -0.00000029733539 -0.00000166975170 0.00000051769734 -0.00000013253552 -0.00000207374861 -0.00000005003830 0.00000062718561 -0.00000171092959 -0.00000266679525 PES reduced grad norm 3.72660673E-05 tang from rgeq is 0.00023206232540 0.00041785916056 -0.00299797783165 0.00116588723135 -0.00399501914605 -0.00019674408968 0.00046658417008 0.00108042240361 -0.00041589442507 0.00214404695102 -0.00289404421780 -0.00154443713393 -0.00120861366957 0.00844263869156 -0.00291092114909 0.01916924065975 0.02514068007375 0.00170392012005 0.01747006232143 -0.32739858617053 0.00084309929397 -0.00533007968416 -0.13955768547282 0.00111355965336 -0.02219126915007 -0.34124768539026 -0.00035699400667 0.00243840361951 -0.14242359247880 -0.00006790878246 0.01511832389617 -0.36220534954351 0.00157508138860 0.00110676071274 0.09087447024929 0.00043093602247 -0.00700402624294 0.10182470062018 -0.00428853377311 0.00941833831918 0.09455481922675 -0.00123896673664 0.00698123274945 -0.17135232879313 0.00029002069087 -0.00263382644489 0.03283908188307 -0.00002474089400 0.00046573842835 -0.00310900044684 0.00015154213802 0.00154703786993 0.03345578128117 -0.00025404456383 -0.00103682973132 -0.00290290780224 -0.00093735705536 0.00034403295095 test: rgeq*tang gives 8.2966629E-20 7.94490435E-19 1.13219023E-18 2.15755174E-19 7.25094614E-18 6.56397595E-19 -1.51082885E-19 1.17980605E-18 -2.94545616E-18 -4.18325088E-19 -4.34486543E-18 -1.58535451E-18 1.07723665E-17 5.72893381E-18 -1.64599677E-18 -1.74750309E-17 -8.23493372E-18 -2.85982146E-18 -3.5034765E-17 2.57918621E-16 6.80421567E-18 1.79956385E-17 -2.97947016E-17 -8.16804459E-18 4.85420685E-17 -9.79403021E-18 -7.66646543E-18 1.13928578E-18 -2.78912068E-18 1.30532542E-17 -5.30896594E-17 -1.01666374E-16 -1.55194303E-18 1.71959864E-17 -1.05654655E-17 -6.51527486E-18 -1.16004868E-17 1.77861269E-17 6.44110323E-18 -2.15880905E-19 -1.8852873E-17 3.51561025E-18 9.12813526E-17 -3.33860154E-17 -3.22211333E-18 -1.46240238E-17 1.25860626E-17 -7.83928993E-19 -1.89396567E-18 2.28021269E-18 -1.24691191E-18 1.2720529E-17 -4.35496696E-18 -1.34932348E-18 7.9621097E-20 -4.8280878E-18 -5.38289438E-19 tang * gmat * told -0.97561129 tcov is -0.00110359391574 -0.00368507657404 -0.00763906681809 -0.00118566649206 -0.00888666077488 -0.15014889792077 0.45353052288363 0.40585848968762 0.07859153843131 -0.27355709935066 0.03349341818910 0.04270113517207 -0.06504251400950 -0.59247256415481 0.04253829865771 0.26540264808994 -2.12543965577471 0.13858380226712 0.45634711554327 -1.80951652077608 -0.02507821422358 0.16182265312760 -0.72191903953328 -0.02943248929770 0.22647283696668 -0.18962723249048 0.03492440525324 0.04484194990202 0.82752212023470 -0.03483540218131 -0.46000972696827 -0.34038718232583 0.01766247785314 -0.10222674022738 0.05437306066157 -0.03386434720526 0.01347295565513 0.07468683470066 0.00357688472669 0.04285670133812 -0.06540738007065 0.19071965693375 -0.25336407554763 -1.77638352661661 0.04567297720233 0.22919566094112 -0.08860437227018 0.08645235690597 -0.03389245316983 -0.26865169333629 0.04395146822256 0.05956100375227 -0.37032526861775 -0.07294643783758 0.11275893078469 -0.27414294392552 -0.04635533737952 0.00532470708433 detK is 5.03462657E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 4 |rgnorm| 3.72660673E-05 pred-step length 0.351111 pred-step by tangent would be -0.00008147963513 -0.00014671494772 0.00105262299445 -0.00040935583169 0.00140269516739 0.00006907901407 -0.00016382283454 -0.00037934819055 0.00014602510748 -0.00075279846902 0.00101613075935 0.00054226886653 0.00042435755414 -0.00296430331363 0.00102205643558 -0.00673053125729 -0.00882716932138 -0.00059826509727 -0.00613393105174 0.11495324498892 -0.00029602143620 0.00187144960798 0.04900023850405 -0.00039098304345 0.00779159870255 0.11981581606506 0.00012534452268 -0.00085615033325 0.05000648997883 0.00002384352052 -0.00530820982151 0.12717428248357 -0.00055302840143 -0.00038859586061 -0.03190702612370 -0.00015130637779 0.00245919065818 -0.03575177245945 0.00150575138161 -0.00330688218558 -0.03319923713353 0.00043501484987 -0.00245118761189 0.06016368751488 -0.00010182945479 0.00092476543689 -0.01153016287905 0.00000868680003 -0.00016352588532 0.00109160425589 -0.00005320811162 -0.00054318201355 -0.01174669282141 0.00008919784085 0.00036404232379 0.00101924286135 0.00032911637306 -0.00012079375344 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.149596579 Ag is ... 0.00001367643028 0.00002474139936 -0.00017710853968 0.00006835202041 -0.00023528685216 -0.00001162501482 0.00002769738632 0.00006388017508 -0.00002447307412 0.00012675748418 -0.00017075681679 -0.00009037892091 -0.00007127581303 0.00049706533408 -0.00017028942354 0.00113109660901 0.00147004270711 0.00009986008139 0.00102841892455 -0.01930221529858 0.00004945461237 -0.00031468448342 -0.00817942482857 0.00006487479924 -0.00130844682581 -0.02011955659247 -0.00002102247744 0.00014155019045 -0.00839154670622 -0.00000406203275 0.00089212505845 -0.02135300414139 0.00009314903990 0.00006562428760 0.00534323246400 0.00002531559502 -0.00041385326623 0.00598829884902 -0.00025309405160 0.00055638603694 0.00555980640536 -0.00007279260404 0.00041137960508 -0.01004675485371 0.00001707269840 -0.00015540473800 0.00192773107178 -0.00000145339022 0.00002765338552 -0.00018339049076 0.00000903229315 0.00009095316780 0.00196210628209 -0.00001497423589 -0.00006127916687 -0.00017110630237 -0.00005523420575 0.00002037746725 tang*gmat*Ag -0.0588557746 pred-step length set to 0.351111 pred-step by Branin used -0.00008158755840 -0.00014759628967 0.00105655152901 -0.00040775804374 0.00140361771288 0.00006934971743 -0.00016523040569 -0.00038108098442 0.00014599557947 -0.00075617931219 0.00101865994826 0.00053916082901 0.00042520010255 -0.00296527281900 0.00101587168603 -0.00674762410576 -0.00876962721662 -0.00059572125585 -0.00613509427123 0.11514851358085 -0.00029502443197 0.00187726900524 0.04879484537848 -0.00038701447401 0.00780561737404 0.12002441169015 0.00012541083974 -0.00084442608145 0.05006027105792 0.00002423229803 -0.00532202510537 0.12738261641640 -0.00055568613859 -0.00039148559141 -0.03187537111308 -0.00015102168801 0.00246886627831 -0.03572355300549 0.00150984762045 -0.00331915400071 -0.03316735584341 0.00043424860956 -0.00245410950556 0.05993451372394 -0.00010184819788 0.00092707620896 -0.01149999438230 0.00000867028579 -0.00016496791634 0.00109402688184 -0.00005388268206 -0.00054258653299 -0.01170506174426 0.00008932969495 0.00036556451521 0.00102074482528 0.00032950294008 -0.00012156299304 along NT |Ag| = 0.0588563404 at node 4 ketten-point nach predictor phi & psi is { 149.929495, -116.209177 }, smallest SVD of gmat(i,j) is 0.00707045544 Product of SVD of gmat(i,i) is 1.85796968E-14 vector of singular values 2.6591365397 2.1667150943 1.6580378182 0.7946164097 0.3262963306 7.6898639913 5.3159706439 4.4241687226 4.2073767301 3.8146174025 3.7283862598 3.4016169894 3.1794608843 3.0665615522 2.9107910873 2.7948619480 2.7484278503 2.6890005921 2.3538264785 2.0765231267 1.9000279250 1.7333339648 1.5262160803 1.4514528207 1.1459982541 0.9339078378 0.8877907158 0.8803693536 0.7060454582 0.6567641114 0.6287171593 0.5610840496 0.5048986522 0.4722038552 0.4410963372 0.4167409216 0.4131390053 0.3126602802 0.2982053708 0.2668243135 0.2564617654 0.2344842558 0.2496836043 0.2480279146 0.1996695462 0.1983942571 0.1696101325 0.1564934556 0.1449668918 0.1250220449 0.1002725194 0.0859185582 0.0701980405 0.0523193195 0.0335510886 0.0246180886 0.0120597622 0.0070704554 5 1.08235857969722 1.50847962782808 109.02156573282811 1.23033862807014 120.40011587884867 1.08146057678489 108.60968595954820 -52.74608169184003 1.08075832326171 113.39663288473616 -174.13150824307746 1.35343956718635 115.21350254109535 -116.31646312476090 1.46722745608448 129.25346517174225 180.27206955300608 1.53186476292248 103.53350387983797 149.92949474280329 1.23484900164229 118.12769195971870 61.14190225843485 1.08491186943955 108.48805042913666 -98.70464627897171 0.99471940869651 117.79736839738763 7.00884706948951 1.52624568572157 115.20228431667319 22.85007728006692 1.07594571969558 110.46193886259242 -64.45236233550317 1.08446313675058 109.14544209953323 -183.82022917357776 1.08205006893651 112.30704352212595 54.53942784888977 1.34252121052538 118.82701952254526 -116.20917664877345 1.45519504826062 123.08080060239848 177.48015690852378 1.08231769166399 110.54319499515829 120.55190795761008 0.99006752255339 119.22815124646912 -0.03128603396539 1.07689526414958 108.63355448493745 0.87680298294221 1.08333309940206 110.50942745418267 smallest SVD of gmat(i,j) is 0.00707045544 Product of SVD of gmat(i,i) is 1.85796968E-14 vector of singular values 2.6591365397 2.1667150943 1.6580378182 0.7946164097 0.3262963306 7.6898639913 5.3159706439 4.4241687226 4.2073767301 3.8146174025 3.7283862598 3.4016169894 3.1794608843 3.0665615522 2.9107910873 2.7948619480 2.7484278503 2.6890005921 2.3538264785 2.0765231267 1.9000279250 1.7333339648 1.5262160803 1.4514528207 1.1459982541 0.9339078378 0.8877907158 0.8803693536 0.7060454582 0.6567641114 0.6287171593 0.5610840496 0.5048986522 0.4722038552 0.4410963372 0.4167409216 0.4131390053 0.3126602802 0.2982053708 0.2668243135 0.2564617654 0.2344842558 0.2496836043 0.2480279146 0.1996695462 0.1983942571 0.1696101325 0.1564934556 0.1449668918 0.1250220449 0.1002725194 0.0859185582 0.0701980405 0.0523193195 0.0335510886 0.0246180886 0.0120597622 0.0070704554 kette( 5) angstroem,degree in Vri2 1 ch2 1.08235858 2 cc3 1.50847963 3 cch3 109.021566 4 oc4 1.23033863 5 occ4 120.400116 6 hc5 1.08146058 7 hcc5 108.609686 8 dih5 -52.7460817 9 hc6 1.08075832 10 hcc6 113.396633 11 dih6 -174.131508 12 nc7 1.35343957 13 ncc7 115.213503 14 dih7 -116.316463 15 cn8 1.46722746 16 cnc8 129.253465 17 dih8 180.27207 18 cc9 1.53186476 19 ccn9 103.533504 20 dih9 149.929495 21 oc10 1.234849 22 occ10 118.127692 23 dih10 61.1419023 24 hc11 1.08491187 25 hcn11 108.48805 26 dih11 -98.7046463 27 hn12 0.994719409 28 hnc12 117.797368 29 dih12 7.00884707 30 cc13 1.52624569 31 ccn13 115.202284 32 dih13 22.8500773 33 hc14 1.07594572 34 hcc14 110.461939 35 dih14 -64.4523623 36 hc15 1.08446314 37 hcc15 109.145442 38 dih15 -183.820229 39 hc16 1.08205007 40 hcc16 112.307044 41 dih16 54.5394278 42 nc17 1.34252121 43 ncc17 118.82702 44 dih17 -116.209177 45 cn18 1.45519505 46 cnc18 123.080801 47 dih18 177.480157 48 hc19 1.08231769 49 hcn19 110.543195 50 dih19 120.551908 51 hn20 0.990067523 52 hnc20 119.228151 53 dih20 -0.031286034 54 hc21 1.07689526 55 hcn21 108.633554 56 dih21 0.876802983 57 hc22 1.0833331 58 hcn22 110.509427 Energy -492.626785 at iter 3kete( 5) iterNT= 1 Diag of Hessian 0.37851370000000 0.32924740000000 0.25578870000000 0.81175360000000 0.65129940000000 0.38077630000000 0.25802440000000 0.20297010000000 0.37978910000000 0.27413410000000 0.19394190000000 0.52438630000000 0.70376690000000 0.13342990000000 0.37825830000000 0.59094950000000 0.05984400000000 0.31264820000000 0.53660440000000 0.42897490000000 0.79373840000000 0.67812210000000 0.16933090000000 0.36391650000000 0.31660730000000 0.26694580000000 0.52979650000000 0.34356650000000 0.05719130000000 0.31828760000000 0.55382110000000 0.37944640000000 0.39574020000000 0.27373660000000 0.20699070000000 0.37044660000000 0.27276760000000 0.22041950000000 0.37688190000000 0.26264720000000 0.20815760000000 0.55365590000000 0.73681660000000 0.14949310000000 0.38702870000000 0.43775140000000 0.05563240000000 0.37361610000000 0.29778950000000 0.21024140000000 0.54878600000000 0.31981170000000 0.04308920000000 0.39375060000000 0.29324040000000 0.21799850000000 0.37141810000000 0.29869150000000 eigenvalues of H -0.00359483875 0.00218823616 0.0162371452 0.0254955211 0.0298894038 0.0581477845 0.0760677888 0.0821940255 0.0834140494 0.12673725 0.141967442 0.146420778 0.148494439 0.181777846 0.187767535 0.206778419 0.213033295 0.222354148 0.240746842 0.261518291 0.26525487 0.273151047 0.276130716 0.282422107 0.291300727 0.305447817 0.324280265 0.344242016 0.351391752 0.355606366 0.356657909 0.363639057 0.367481772 0.376223033 0.381002772 0.381945342 0.384008341 0.393509744 0.395467446 0.403575138 0.405703839 0.406821798 0.413477627 0.43083364 0.465929317 0.490922815 0.494314912 0.517163525 0.526745628 0.545146776 0.567892647 0.59674103 0.688859937 0.790399137 0.834035462 0.894695882 1.1780904 1.26432249 first 10 eigenvector componentes phi psi of H 1 0.0574532975 0.00279757567 2 -0.670655028 -0.0231776776 3 0.322943812 -0.0137867191 4 0.0592593231 0.00282709718 5 -0.0802494095 -0.0158592815 6 0.0479905763 -0.00581732025 7 0.256381062 -0.00678620139 8 -0.0106411013 -0.0100747518 9 0.0968733984 0.015665477 10 0.321324246 0.00171358049 det of Hessian -1.08606028E-36 grad -0.00002060000000 0.00008650000000 0.00003510000000 -0.00011880000000 -0.00023510000000 0.00004450000000 0.00013840000000 -0.00015770000000 0.00020390000000 -0.00022600000000 0.00053250000000 -0.00004450000000 -0.00086860000000 -0.00102270000000 -0.00018480000000 0.00276950000000 0.00104250000000 -0.00003970000000 -0.00292200000000 -0.00108840000000 0.00021450000000 -0.00039770000000 0.00157350000000 0.00004960000000 -0.00040100000000 0.00011640000000 0.00009360000000 0.00074400000000 0.00019230000000 -0.00022880000000 0.00141540000000 -0.00224160000000 0.00009850000000 -0.00006450000000 -0.00015070000000 0.00003810000000 -0.00017770000000 0.00044590000000 -0.00026320000000 0.00025240000000 -0.00016760000000 0.00064740000000 -0.00259460000000 0.00423780000000 0.00009110000000 0.00161650000000 -0.00115990000000 -0.00005290000000 -0.00009340000000 0.00057450000000 0.00002490000000 0.00001760000000 0.00066150000000 0.00012690000000 -0.00015410000000 0.00041380000000 0.00065180000000 -0.00005880000000 gradcont -0.00011521305224 0.00031082299472 0.00001943191512 -0.00020558201812 -0.00018570814141 0.00035545756866 -0.00024533173313 -0.00004850404379 -0.00024827622609 0.00026080679750 0.00001269662252 -0.00079230552596 0.00033698540694 0.00005993804224 0.00024763871302 0.00132382409132 0.00071412409152 -0.00100881888224 0.00070462280095 -0.00080107093890 -0.00054500258704 0.00048447140171 0.00032017057072 0.00043147470547 -0.00079996781109 -0.00040363253154 0.00140397979088 -0.00001697025881 -0.00127164134260 0.00001024653281 -0.00063457223127 -0.00188803410290 0.00017096752118 0.00041995106800 0.00112967268126 -0.00007176089557 -0.00008036018977 0.00101728571675 -0.00003974449410 -0.00008782165009 0.00107517464423 0.00085413648637 -0.00058487506642 -0.00030449894230 -0.00000947991689 -0.00020229825071 -0.00001670095493 0.00008701358001 -0.00012254579047 0.00015541631302 -0.00010794033859 0.00017159654181 0.00045301162138 0.00027558086667 -0.00005432812859 0.00042454708999 -0.00025200214228 0.00014078216767 full gradient norm 0.00275433675 projector by dyadic product print rgeq leave out rgrad -0.00001546595555 0.00003639880765 0.00001562603831 -0.00001850909729 -0.00063006735031 -0.00000409638622 0.00001783847353 -0.00000075757237 0.00003323728118 0.00001007752651 -0.00001082353119 0.00003932655328 -0.00081265661914 0.00004429606468 0.00019166708670 0.00204993711550 -0.00000856282329 -0.00007900199541 -0.00039879419084 -0.00013010404876 0.00007658894402 -0.00010204985432 -0.00005239876522 0.00003056862835 0.00009735638329 -0.00001699663759 0.00001543859921 0.00045321834474 0.00010856196473 0.00001931597555 0.00088818674621 0.00026372517161 -0.00014271157095 0.00014192399393 0.00000075431115 0.00001508531800 -0.00013662764443 -0.00011787119097 0.00000925842767 0.00007439028654 -0.00005438546817 0.00001042441667 -0.00021328855717 0.00001805805548 -0.00000361426823 0.00009221990761 -0.00002793171768 0.00000516781304 -0.00001939894557 0.00001931505578 0.00001144526283 0.00000432229885 -0.00000468652586 0.00001288880610 -0.00000370790494 0.00000396162440 -0.00000066623467 PES reduced grad norm 0.00259425763 tang from rgeq is 0.00019654650209 0.00105744586174 -0.00282195491339 0.00104105361482 -0.00546451609902 -0.00013327269967 -0.00025582212809 0.00171846402146 -0.00039759596941 0.00279986424980 -0.00175115514556 -0.00179277958722 -0.00254697197761 0.00568163091113 -0.00048772870071 0.03100828971182 0.02699962821501 0.00127283220256 0.00897202797354 -0.35104835402079 0.00123333659705 -0.00717526606817 -0.08992161676845 0.00040994774701 -0.02034255858459 -0.36735302958238 0.00023264775235 0.00317684337292 -0.12898030952277 -0.00086061311144 0.02135897862195 -0.38051093581178 0.00084711654365 0.00475774618630 0.06082245105679 0.00035874905126 -0.01059842222781 0.06957815428589 -0.00437139604400 0.01183022989942 0.06403281503890 -0.00152026642900 0.00753555315392 -0.10986876757737 0.00031041113355 -0.00213222692868 0.01945186881178 -0.00002042953950 0.00045412747492 -0.00279302719927 0.00030428719056 0.00112082736671 0.01860175901206 -0.00019628364339 -0.00115187887163 -0.00251668084752 -0.00084288525325 0.00047691727155 test: rgeq*tang gives -4.76523862E-19 -9.71837958E-20 8.75856883E-19 8.95366765E-19 4.66672802E-18 5.1344755E-19 -2.464535E-18 4.18089507E-18 -1.27868143E-18 -1.77258188E-19 -3.76026049E-18 2.30520017E-18 7.56478508E-18 6.80180361E-18 4.49239805E-18 -4.49668616E-18 -8.23437786E-18 2.38238075E-17 -1.47756427E-17 7.42670018E-17 -6.542906E-18 1.45723548E-17 7.98116795E-18 1.10509874E-17 3.86525221E-17 -7.38623583E-17 8.65650467E-18 -3.05620075E-19 8.40129629E-18 4.4116917E-18 -6.69098192E-17 -1.14380841E-16 1.39491106E-18 -1.82018116E-18 -5.54933635E-18 -3.10358166E-21 4.22894434E-18 -2.97079601E-18 -3.91161139E-18 -8.22704573E-18 -3.9399142E-18 -1.02490987E-18 1.90429947E-17 -6.47635039E-17 -2.92734587E-18 -2.62385396E-17 1.70914308E-17 1.80333314E-18 -6.13251854E-19 -7.24043763E-18 -4.47180457E-19 1.35086932E-17 -4.93693153E-18 -1.43106216E-18 2.35813973E-18 -6.94228204E-18 -9.72520878E-18 tang * gmat * told -0.910256122 tcov is -0.00105389108913 -0.00397330987338 -0.00794885951018 -0.00165054618043 -0.01119021037101 -0.11009100556984 0.44378714130189 0.25655567883909 0.13443590515603 -0.35815951301339 0.24295081923251 -0.05138212731028 -0.38996913814852 -0.70870131395926 -0.04973612612005 0.76025930541745 -1.42243374370946 0.01156021949550 -1.31285864244799 -2.20461739598974 -0.01185131395030 0.03569171985887 -0.32852609119067 0.03115054184086 0.20873591944130 -0.11610225247747 0.03301465895120 0.06653315110671 0.97951027078873 -0.03000821504193 0.07050168960355 -0.83220623599347 0.03796081612983 -0.08133086358372 -0.07350354478873 -0.00434244565084 -0.02702121137952 0.10440494183548 -0.04576049899463 0.07795487488696 -0.09103123820739 0.16500689080263 -0.62796495016556 -0.21558139467098 0.04485766374773 0.39496346180958 -0.82231700612931 0.01853028305997 -0.00633247597491 -0.12287592929530 0.02321898587042 -0.00280273049366 -0.19041287581381 -0.03318941907792 0.01550975775110 -0.17560172252357 0.24895856173967 -0.07577430335224 detK is 4.27962767E-35 dstep by linsolve dstep norm Chartesian whould be 0.00926731706 dstep norm by gmat whould be 0.0353677082 dstep is 0.00003425483834 -0.00023066571949 -0.00009277027680 -0.00000160066149 -0.00005111506237 0.00000883050031 -0.00004019018984 0.00006041725435 -0.00006354760885 0.00002031236048 0.00003876950201 0.00035900421860 0.00068787012497 0.00050785386271 0.00001229373717 -0.00291184398250 0.00055680743250 -0.00007200908642 0.00137014636290 -0.00302172935045 -0.00014446197708 0.00011928915269 0.00369105068335 -0.00011568509227 -0.00063413625118 -0.00309863853733 -0.00014321441870 0.00007249696821 -0.00233562575188 0.00017239352909 -0.00040226747554 -0.00401622713329 0.00013663988246 -0.00031285452013 0.00131982527038 0.00000234695204 0.00004824740387 0.00161743299677 -0.00010210343531 0.00012874571369 0.00148749040825 0.00013106821334 0.00004790189336 0.00353633937233 -0.00003078768828 -0.00017609020776 0.00054667483345 -0.00000474758488 0.00009464678130 -0.00016347715259 -0.00000223059565 0.00000283157727 -0.00018459852641 -0.00002787966735 -0.00005446496714 -0.00011412587134 0.00000927362404 0.00007886526897 dstep phi & psi is -0.00302172935045 0.00353633937233 point nach dstep addition in Bohr/radian 2.04539608501828 2.85038345629053 1.90269249270080 2.32500206748939 2.10132731052820 2.04367368066390 1.89555641467735 -0.92053236866291 2.04227423537168 1.97916490154322 -3.03912935726083 2.55798979507224 2.01154281664512 -2.02959738621300 2.77267108829924 2.25298667540120 3.14689794614396 2.89473362543424 1.80837066119471 2.61374157949259 2.33338257921983 2.06183643566059 1.07081854775924 2.05007116470530 1.89283952813936 -1.72581968977693 1.87960454057776 2.05602440976118 0.11999183143187 2.88435950823278 2.01025688409373 0.39479285264970 2.03337991774925 1.92761166183438 -1.12358609945860 2.04934121463797 1.90499556082914 -3.20665077300027 2.04467672574478 1.96025641317149 0.95338007115155 2.53712914973982 2.07397061682799 -2.02469639846904 2.74989004539806 2.14798910965424 3.09815974584810 2.04527981538986 1.92943735017554 2.10386421997029 1.87095473128108 2.08092661577433 -0.00073064282477 2.03500977763959 1.89595872425245 0.01518897295376 2.04721267964070 1.92883221389744 ketten-point nach dstep addition phi & psi { 149.756362, -116.006559 }, Nr j in vri2 is = 5 hypo |dstep| 0.0353677082 rg 0.00259425763 smallest SVD of gmat(i,j) is 0.00708467083 Product of SVD of gmat(i,i) is 1.85669787E-14 vector of singular values 2.6590608882 2.1667449419 1.6581226536 0.7946119646 0.3263023302 7.6662085052 5.3155749849 4.4220776952 4.2092514698 3.8147655310 3.7280749889 3.4016367055 3.1787801526 3.0664751580 2.9106052288 2.7947638688 2.7491512669 2.6888811379 2.3535449360 2.0764073291 1.8999812805 1.7330424337 1.5257609413 1.4515416326 1.1459450386 0.9337782239 0.8878707514 0.8804854598 0.7060261421 0.6567437306 0.6288233721 0.5611026223 0.5048523482 0.4720477227 0.4411864531 0.4168115717 0.4130497656 0.3127292289 0.2981640904 0.2668926344 0.2564310738 0.2344770120 0.2497321119 0.2480543856 0.1998241880 0.1984421466 0.1695902716 0.1562417604 0.1452683941 0.1250727439 0.1002823276 0.0859893675 0.0703699192 0.0523565472 0.0335165100 0.0245447526 0.0120473067 0.0070846708 5 1.08237670657219 1.50835756481857 109.01625038746177 1.23033778103678 120.39718720148278 1.08146524968317 108.60738323127464 -52.74262003812895 1.08072469532428 113.39779669727282 -174.12928691422144 1.35362954398675 115.25291459641464 -116.28736524159279 1.46723396164829 129.08662879965212 180.30397226913678 1.53182665736514 103.61200748435532 149.75636240285067 1.23477255567658 118.13452672476232 61.35338388619799 1.08485065154142 108.45171709802648 -98.88218519077260 0.99464362291009 117.80152216772581 6.87502557034786 1.52633691242412 115.17923608791071 22.61996441398071 1.07601802638818 110.44401361884869 -64.37674191722975 1.08446437870378 109.14820647216888 -183.72755708849948 1.08199603813981 112.31442010820801 54.62465477200870 1.34259056881844 118.82976409888683 -116.00655932624321 1.45517875612195 123.07071137660222 177.51147906948890 1.08231517935094 110.54861785631354 120.54254140664730 0.99006634217332 119.22831348389711 -0.04186275051497 1.07688051086891 108.63043387216464 0.87026405213039 1.08333800679126 110.51394610127988 smallest SVD of gmat(i,j) is 0.00708467083 Product of SVD of gmat(i,i) is 1.85669787E-14 vector of singular values 2.6590608882 2.1667449419 1.6581226536 0.7946119646 0.3263023302 7.6662085052 5.3155749849 4.4220776952 4.2092514698 3.8147655310 3.7280749889 3.4016367055 3.1787801526 3.0664751580 2.9106052288 2.7947638688 2.7491512669 2.6888811379 2.3535449360 2.0764073291 1.8999812805 1.7330424337 1.5257609413 1.4515416326 1.1459450386 0.9337782239 0.8878707514 0.8804854598 0.7060261421 0.6567437306 0.6288233721 0.5611026223 0.5048523482 0.4720477227 0.4411864531 0.4168115717 0.4130497656 0.3127292289 0.2981640904 0.2668926344 0.2564310738 0.2344770120 0.2497321119 0.2480543856 0.1998241880 0.1984421466 0.1695902716 0.1562417604 0.1452683941 0.1250727439 0.1002823276 0.0859893675 0.0703699192 0.0523565472 0.0335165100 0.0245447526 0.0120473067 0.0070846708 kette( 5) angstroem,degree in Vri2 1 ch2 1.08237671 2 cc3 1.50835756 3 cch3 109.01625 4 oc4 1.23033778 5 occ4 120.397187 6 hc5 1.08146525 7 hcc5 108.607383 8 dih5 -52.74262 9 hc6 1.0807247 10 hcc6 113.397797 11 dih6 -174.129287 12 nc7 1.35362954 13 ncc7 115.252915 14 dih7 -116.287365 15 cn8 1.46723396 16 cnc8 129.086629 17 dih8 180.303972 18 cc9 1.53182666 19 ccn9 103.612007 20 dih9 149.756362 21 oc10 1.23477256 22 occ10 118.134527 23 dih10 61.3533839 24 hc11 1.08485065 25 hcn11 108.451717 26 dih11 -98.8821852 27 hn12 0.994643623 28 hnc12 117.801522 29 dih12 6.87502557 30 cc13 1.52633691 31 ccn13 115.179236 32 dih13 22.6199644 33 hc14 1.07601803 34 hcc14 110.444014 35 dih14 -64.3767419 36 hc15 1.08446438 37 hcc15 109.148206 38 dih15 -183.727557 39 hc16 1.08199604 40 hcc16 112.31442 41 dih16 54.6246548 42 nc17 1.34259057 43 ncc17 118.829764 44 dih17 -116.006559 45 cn18 1.45517876 46 cnc18 123.070711 47 dih18 177.511479 48 hc19 1.08231518 49 hcn19 110.548618 50 dih19 120.542541 51 hn20 0.990066342 52 hnc20 119.228313 53 dih20 -0.0418627505 54 hc21 1.07688051 55 hcn21 108.630434 56 dih21 0.870264052 57 hc22 1.08333801 58 hcn22 110.513946 Energy -492.626762 at iter 3kete( 5) iterNT= 2 Diag of Hessian 0.37847730000000 0.32939550000000 0.25581860000000 0.81169160000000 0.65382060000000 0.38076620000000 0.25805610000000 0.20298660000000 0.37985980000000 0.27401050000000 0.19386990000000 0.52407920000000 0.70542630000000 0.13329270000000 0.37865420000000 0.59904580000000 0.05902950000000 0.31250530000000 0.53310310000000 0.42859780000000 0.79422950000000 0.67760250000000 0.16887780000000 0.36403990000000 0.31677970000000 0.26713210000000 0.53014530000000 0.34248530000000 0.05679170000000 0.31812450000000 0.55946840000000 0.37925750000000 0.39560090000000 0.27415290000000 0.20732880000000 0.37044010000000 0.27277060000000 0.22034050000000 0.37699170000000 0.26263170000000 0.20808320000000 0.55349680000000 0.73647420000000 0.14931760000000 0.38705830000000 0.43797320000000 0.05558700000000 0.37361870000000 0.29776870000000 0.21020970000000 0.54878870000000 0.31971610000000 0.04303910000000 0.39378170000000 0.29324510000000 0.21801020000000 0.37140140000000 0.29868480000000 eigenvalues of H -0.00386959223 0.00209439598 0.0163372217 0.0253885928 0.0298437917 0.0580319357 0.0759998429 0.0813651123 0.083243628 0.126640786 0.142017951 0.146457521 0.148457515 0.181770123 0.187839435 0.206800615 0.213058597 0.222176473 0.240908005 0.261586548 0.265243041 0.273181979 0.276120812 0.282329138 0.291465601 0.305488041 0.323965147 0.343989852 0.351427303 0.355566112 0.3566541 0.36364311 0.367571527 0.376228474 0.381007904 0.381943368 0.384041516 0.393531182 0.395438121 0.403629403 0.405575829 0.406809185 0.413474401 0.430911287 0.465858553 0.490242604 0.494287379 0.516757116 0.527019643 0.545156332 0.567748994 0.596570212 0.691096762 0.790203992 0.83427996 0.894086081 1.18163643 1.27360351 first 10 eigenvector componentes phi psi of H 1 -0.057201053 -0.00290671658 2 0.666087599 0.0236170645 3 -0.321305156 0.0141251067 4 -0.0587488412 -0.00359099818 5 0.0791528998 0.0154537709 6 -0.047757849 0.00581416096 7 -0.255484816 0.00698712193 8 0.0104766628 0.0102910703 9 -0.0962351417 -0.0159074931 10 -0.319336482 -0.0017220743 det of Hessian -1.11353241E-36 grad -0.00000470000000 0.00004930000000 0.00002020000000 -0.00009870000000 0.00040520000000 0.00004860000000 0.00012030000000 -0.00015760000000 0.00017010000000 -0.00023740000000 0.00054500000000 -0.00008630000000 -0.00004330000000 -0.00106790000000 -0.00038390000000 0.00069350000000 0.00105540000000 0.00003730000000 -0.00252610000000 -0.00096860000000 0.00014100000000 -0.00029880000000 0.00162400000000 0.00001910000000 -0.00049930000000 0.00013400000000 0.00007710000000 0.00029410000000 0.00008360000000 -0.00024920000000 0.00051220000000 -0.00251440000000 0.00024250000000 -0.00020760000000 -0.00015000000000 0.00002300000000 -0.00004040000000 0.00056500000000 -0.00027260000000 0.00017840000000 -0.00011340000000 0.00064390000000 -0.00240550000000 0.00421410000000 0.00009430000000 0.00153560000000 -0.00113070000000 -0.00005690000000 -0.00007520000000 0.00055640000000 0.00001510000000 0.00001420000000 0.00066710000000 0.00011500000000 -0.00015080000000 0.00040930000000 0.00065130000000 -0.00005330000000 gradcont 0.00002675261048 -0.00000958684967 -0.00008464940502 -0.00034228111297 0.00031908169644 0.00026278399290 -0.00020146911863 -0.00028984002610 -0.00007722703853 0.00004891270253 -0.00002726513264 -0.00057419132874 0.00032120457556 0.00035381713800 0.00003157786467 0.00089165236312 0.00087567599946 -0.00086167444549 0.00058418338852 -0.00093191609498 -0.00063095912196 0.00054419668712 -0.00002910763518 0.00058151631493 -0.00099679506248 -0.00085002801811 0.00092158898497 -0.00014803464119 -0.00162410249285 -0.00019809848556 -0.00033567193927 -0.00216739114901 0.00033885072965 0.00038270599826 0.00105511810709 0.00006130631176 -0.00005708417864 0.00112624829890 -0.00019084247825 -0.00005395361266 0.00114585082475 0.00085464617152 -0.00065126818250 -0.00050408335710 -0.00004053008094 -0.00021769235900 -0.00008020206101 0.00007644287173 -0.00010914418729 0.00012048239258 -0.00011244420613 0.00016161691903 0.00032174123421 0.00024216310848 -0.00003635996607 0.00035347472744 -0.00021982243261 0.00012086600692 full gradient norm 0.00255148318 projector by dyadic product print rgeq leave out rgrad 0.00000046859735 -0.00000113838103 0.00000059497557 0.00000226587581 0.00000757445908 -0.00000032344733 -0.00000107292397 0.00000039867415 -0.00000171130500 0.00000026636433 -0.00000198018158 -0.00000190928121 0.00001301988836 0.00000627711123 -0.00000489923228 -0.00003090565266 -0.00000273663669 -0.00000226650385 0.00001408736980 -0.00000385457059 0.00000216078154 -0.00000116008367 -0.00001284131235 -0.00000005945569 0.00000241039789 -0.00000029441734 -0.00000158743896 0.00000136133977 -0.00000070160505 0.00000058583398 -0.00001856147955 0.00000778639282 -0.00000033496168 0.00000021325895 0.00000247362181 -0.00000016957433 0.00000094877880 -0.00000256545723 0.00000169211451 -0.00000080774603 0.00000057648293 0.00000263747367 -0.00000816196729 -0.00003404145257 -0.00000105170972 0.00000106126967 0.00000888660182 0.00000155861830 -0.00000070090717 -0.00000252142373 0.00000155471039 0.00000083293789 -0.00000357006297 0.00000022149334 0.00000060425684 -0.00000329665049 -0.00000555743213 PES reduced grad norm 5.89583814E-05 tang from rgeq is 0.00021963680936 0.00104725462678 -0.00301553558299 0.00109869568124 -0.00545338139557 -0.00015079834889 -0.00005828698433 0.00168497481434 -0.00041311489356 0.00276069362618 -0.00206401897246 -0.00187705028561 -0.00273630852662 0.00589685042382 -0.00073378635214 0.03081207278374 0.02203827851759 0.00135685625976 0.00894408447761 -0.34584920585124 0.00136989610945 -0.00745528796927 -0.10251224240468 0.00061511070104 -0.02028250591056 -0.36211799084697 0.00024460944851 0.00330061226013 -0.13071939183516 -0.00090229133678 0.02118675433465 -0.37572201260161 0.00087751602256 0.00462085647228 0.06555558541766 0.00041078271484 -0.01035739491576 0.07454388559081 -0.00438570507401 0.01156726303502 0.06885368884433 -0.00171957763766 0.00804449513353 -0.12370478856475 0.00036810118032 -0.00229277962695 0.02044431681153 -0.00003858277508 0.00045718295057 -0.00280494930950 0.00027997952475 0.00125937606865 0.02047390663033 -0.00021995301653 -0.00114320970789 -0.00257596072584 -0.00085207951323 0.00036343705868 test: rgeq*tang gives -4.01671461E-19 8.71881453E-19 1.75706397E-18 -1.3664759E-18 9.84019351E-18 4.0055394E-20 -1.64214542E-18 3.2830997E-18 9.25897588E-19 1.47118208E-18 -5.35370152E-18 -2.08904795E-18 2.03660469E-17 2.7349999E-18 4.87679219E-19 1.61596946E-17 -1.30010028E-17 -3.0115727E-17 1.18800606E-17 -8.12219893E-17 -1.93220921E-17 1.81320108E-17 -4.93598921E-17 1.53319581E-19 -2.01658957E-17 1.74814035E-17 -2.1707178E-17 8.16507997E-18 -2.4191261E-18 1.66321007E-17 -3.38475954E-17 2.96184922E-18 -1.03104093E-18 -1.00205189E-17 -8.01958221E-18 -2.32067506E-18 -4.34697309E-18 1.64493401E-17 5.77451477E-19 -3.95590856E-19 5.10504772E-18 1.66823139E-18 3.46724467E-17 -2.45207568E-17 -1.39252217E-18 -1.22489435E-17 -2.29418874E-18 -8.27127673E-19 -9.50370967E-19 2.88330015E-18 -6.33231243E-18 5.19781768E-18 -2.58866504E-18 -1.07149668E-18 1.27901975E-18 -9.50032154E-18 -9.73410263E-18 tang * gmat * told -0.942305031 tcov is -0.00110752655481 -0.00407849928805 -0.00828017406321 -0.00164052428846 -0.01128353937074 -0.12064879820843 0.45641723068903 0.28819853963676 0.12668482872894 -0.35185877598504 0.20477858964741 -0.03998660855482 -0.37029147652675 -0.68610561040622 -0.03340544590739 0.72381761972359 -1.58508008862399 0.03064387923515 -1.03913300972376 -2.15136727114912 -0.01584420352909 0.05605464646595 -0.41999182073412 0.01941206005891 0.21175742031170 -0.12753737955244 0.03229750271120 0.05903458706266 0.95927397757164 -0.02613911689840 -0.01268231246561 -0.73882897490918 0.03433566582275 -0.08000242428917 -0.04991529922036 -0.00911603844840 -0.02079509592683 0.09901252410577 -0.03640151330694 0.07493818831262 -0.08449561537200 0.16758850777429 -0.54179645791504 -0.56598987811506 0.04302199311730 0.34973697320357 -0.71708563835400 0.03161532081410 -0.00747421958351 -0.16060907215986 0.02830801497117 0.01009326359102 -0.23990939343776 -0.04141368951801 0.03248585082304 -0.20744294133133 0.19291385809458 -0.06591309174368 detK is 4.35483166E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 5 |rgnorm| 5.89583814E-05 pred-step length 0.351111 pred-step by tangent would be -0.00007711689977 -0.00036770261926 0.00105878771408 -0.00038576413934 0.00191474219518 0.00005294695908 0.00002046520136 -0.00059161319204 0.00014504918339 -0.00096930989978 0.00072469976544 0.00065905300283 0.00096074802309 -0.00207044904916 0.00025764045989 -0.01081845768717 -0.00773788200859 -0.00047640715822 -0.00314036644502 0.12143146051564 -0.00048098559288 0.00261763361418 0.03599317594295 -0.00021597213335 0.00712141093276 0.12714360988427 -0.00008588506808 -0.00115888127127 0.04589701638663 0.00031680441355 -0.00743890250119 0.13192013156656 -0.00030810552820 -0.00162243353684 -0.02301728715158 -0.00014423032979 0.00363659528627 -0.02617317821367 0.00153986929424 -0.00406139329149 -0.02417528754382 0.00060376262394 -0.00282451073083 0.04343411201776 -0.00012924437352 0.00080502014760 -0.00717822452001 0.00001354683674 -0.00016052196296 0.00098484855701 -0.00009830389092 -0.00044218079084 -0.00718861383088 0.00007722792359 0.00040139350375 0.00090444814641 0.00029917448997 -0.00012760674911 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0925086537 Ag is ... 0.00001093353417 0.00005222014970 -0.00015054908370 0.00005420509494 -0.00027118131299 -0.00000753987400 -0.00000263955516 0.00008406362937 -0.00002052606902 0.00013784240042 -0.00010306839767 -0.00009256125346 -0.00013625803133 0.00029335050387 -0.00003521560812 0.00153450619758 0.00108415252477 0.00006686849105 0.00044461083678 -0.01721871101328 0.00006778907462 -0.00037117009141 -0.00504657752609 0.00002974451623 -0.00100975182042 -0.01802950951155 0.00001216790765 0.00016139507530 -0.00650385395751 -0.00004480639834 0.00105558901138 -0.01870434738405 0.00004391025859 0.00023075111812 0.00324638044913 0.00002030709967 -0.00051675374965 0.00369296924461 -0.00021861488240 0.00057704806913 0.00341018292198 -0.00008526228874 0.00039995069967 -0.00609412176819 0.00001824285371 -0.00011440997693 0.00100942682636 -0.00000194153132 0.00002306206330 -0.00013995973862 0.00001402700515 0.00006240293024 0.00100808339321 -0.00001096936011 -0.00005706776296 -0.00012838959506 -0.00004239738478 0.00001817260920 tang*gmat*Ag -0.0497604044 pred-step length set to 0.351111 pred-step by Branin used -0.00007714578271 -0.00036845948053 0.00106225733733 -0.00038246503003 0.00191342472767 0.00005320049965 0.00001862440317 -0.00059314347789 0.00014482962556 -0.00097260041476 0.00072723897738 0.00065310175408 0.00096142128529 -0.00206984803552 0.00024847735501 -0.01082730248182 -0.00764965781220 -0.00047181652328 -0.00313712386701 0.12149328088879 -0.00047831205705 0.00261893425931 0.03560808125718 -0.00020987394834 0.00712469484220 0.12721418355211 -0.00008585538257 -0.00113878542952 0.04589045922834 0.00031614888796 -0.00744811688658 0.13197576339014 -0.00030982582706 -0.00162815383725 -0.02290609392737 -0.00014328460259 0.00364615611519 -0.02605717404766 0.00154252192824 -0.00407158602614 -0.02406186568222 0.00060160108307 -0.00282200698179 0.04299943515998 -0.00012871951612 0.00080726388016 -0.00712240172084 0.00001369922580 -0.00016272331492 0.00098754011404 -0.00009897296465 -0.00044030803038 -0.00711292260818 0.00007739856646 0.00040266369240 0.00090590248735 0.00029915116026 -0.00012822387877 along NT |Ag| = 0.0497614255 at node 5 ketten-point nach predictor phi & psi is { 156.717415, -113.542873 }, smallest SVD of gmat(i,j) is 0.00693580195 Product of SVD of gmat(i,i) is 1.95250421E-14 vector of singular values 2.6608489459 2.1667091364 1.6564376410 0.7954942048 0.3265443475 7.5237360482 5.3215275027 4.4580300126 4.1988770693 3.8132712690 3.7280153213 3.4003289809 3.1789017023 3.0646058783 2.9179923102 2.7950514985 2.7490336138 2.6834137829 2.3585945959 2.0723110654 1.8911869913 1.7280226086 1.5417425975 1.4460380175 1.1481703468 0.9329942879 0.8811519071 0.8882811273 0.7064397795 0.6569581130 0.6265025397 0.5597892287 0.5059984947 0.4708225864 0.4457340214 0.4136130714 0.4153248145 0.3116012282 0.2983457852 0.2659541867 0.2561982219 0.2342061954 0.2495602865 0.2478942672 0.1993870176 0.1974170170 0.1701970198 0.1588991256 0.1542222813 0.1210812095 0.0998147498 0.0863891629 0.0703188704 0.0533710297 0.0340375098 0.0256179419 0.0069358019 0.0117094086 6 1.08233588279296 1.50816258451037 109.07711325011911 1.23013538931294 120.50681836364330 1.08149340216768 108.60845033098026 -52.77660465632078 1.08080133584114 113.34207079792252 -174.08761918979752 1.35397515045916 115.30799997882241 -116.40595879918034 1.46736545016689 128.46627005912669 179.86567915838327 1.53157698287993 103.43226352557370 156.71741469089861 1.23451944390384 118.28458060580522 63.39357667459718 1.08473959106044 108.85993204596556 -91.59334932257235 0.99459819021033 117.73627456833816 9.50435522441649 1.52650421116623 114.75249042168407 30.18161871282799 1.07585407366491 110.35072727485387 -65.68916443456487 1.08438855577765 109.35711583063323 -185.22052319903341 1.08281230537369 112.08113541117883 53.24601141052710 1.34290892231669 118.66807500782107 -113.54287315104541 1.45511064070560 123.11696419024686 177.10339550772682 1.08232242866711 110.53929449706786 120.59912328772020 0.99001396794991 119.20308569187496 -0.44940319912376 1.07692146841550 108.65350480248084 0.92216844170816 1.08349631072563 110.50659941413670 smallest SVD of gmat(i,j) is 0.00693580195 Product of SVD of gmat(i,i) is 1.95250421E-14 vector of singular values 2.6608489459 2.1667091364 1.6564376410 0.7954942048 0.3265443475 7.5237360482 5.3215275027 4.4580300126 4.1988770693 3.8132712690 3.7280153213 3.4003289809 3.1789017023 3.0646058783 2.9179923102 2.7950514985 2.7490336138 2.6834137829 2.3585945959 2.0723110654 1.8911869913 1.7280226086 1.5417425975 1.4460380175 1.1481703468 0.9329942879 0.8811519071 0.8882811273 0.7064397795 0.6569581130 0.6265025397 0.5597892287 0.5059984947 0.4708225864 0.4457340214 0.4136130714 0.4153248145 0.3116012282 0.2983457852 0.2659541867 0.2561982219 0.2342061954 0.2495602865 0.2478942672 0.1993870176 0.1974170170 0.1701970198 0.1588991256 0.1542222813 0.1210812095 0.0998147498 0.0863891629 0.0703188704 0.0533710297 0.0340375098 0.0256179419 0.0069358019 0.0117094086 kette( 6) angstroem,degree in Vri2 1 ch2 1.08233588 2 cc3 1.50816258 3 cch3 109.077113 4 oc4 1.23013539 5 occ4 120.506818 6 hc5 1.0814934 7 hcc5 108.60845 8 dih5 -52.7766047 9 hc6 1.08080134 10 hcc6 113.342071 11 dih6 -174.087619 12 nc7 1.35397515 13 ncc7 115.308 14 dih7 -116.405959 15 cn8 1.46736545 16 cnc8 128.46627 17 dih8 179.865679 18 cc9 1.53157698 19 ccn9 103.432264 20 dih9 156.717415 21 oc10 1.23451944 22 occ10 118.284581 23 dih10 63.3935767 24 hc11 1.08473959 25 hcn11 108.859932 26 dih11 -91.5933493 27 hn12 0.99459819 28 hnc12 117.736275 29 dih12 9.50435522 30 cc13 1.52650421 31 ccn13 114.75249 32 dih13 30.1816187 33 hc14 1.07585407 34 hcc14 110.350727 35 dih14 -65.6891644 36 hc15 1.08438856 37 hcc15 109.357116 38 dih15 -185.220523 39 hc16 1.08281231 40 hcc16 112.081135 41 dih16 53.2460114 42 nc17 1.34290892 43 ncc17 118.668075 44 dih17 -113.542873 45 cn18 1.45511064 46 cnc18 123.116964 47 dih18 177.103396 48 hc19 1.08232243 49 hcn19 110.539294 50 dih19 120.599123 51 hn20 0.990013968 52 hnc20 119.203086 53 dih20 -0.449403199 54 hc21 1.07692147 55 hcn21 108.653505 56 dih21 0.922168442 57 hc22 1.08349631 58 hcn22 110.506599 Energy -492.626975 at iter 3kete( 6) iterNT= 1 Diag of Hessian 0.37857220000000 0.32955050000000 0.25585150000000 0.81354460000000 0.64872830000000 0.38071270000000 0.25793500000000 0.20290210000000 0.37969890000000 0.27395240000000 0.19419800000000 0.52298170000000 0.69901900000000 0.13512120000000 0.37770830000000 0.57897790000000 0.06108730000000 0.31343010000000 0.53077200000000 0.43395300000000 0.79584540000000 0.67480560000000 0.16582690000000 0.36468540000000 0.31500670000000 0.26460950000000 0.53021270000000 0.34391900000000 0.05454490000000 0.31823720000000 0.53990790000000 0.39520740000000 0.39623180000000 0.27417450000000 0.20933980000000 0.37081160000000 0.27163450000000 0.21879880000000 0.37479020000000 0.26166950000000 0.20945110000000 0.55272100000000 0.74025510000000 0.14984040000000 0.38714480000000 0.43735350000000 0.05542680000000 0.37360080000000 0.29781800000000 0.21032800000000 0.54902570000000 0.31980080000000 0.04296840000000 0.39368690000000 0.29317140000000 0.21790470000000 0.37102300000000 0.29890710000000 eigenvalues of H -0.00295399352 0.00152813345 0.0153423195 0.025619285 0.0296421071 0.05778209 0.0756887979 0.0785599462 0.0831452685 0.126800739 0.141823955 0.147194223 0.148354813 0.181841922 0.189106423 0.20666842 0.213133249 0.221883617 0.240325216 0.261534178 0.265404982 0.272145274 0.275998671 0.282242757 0.292749974 0.304330412 0.322731908 0.34394459 0.350820253 0.355236444 0.356740859 0.363805359 0.367783216 0.375794898 0.380940768 0.38184659 0.384265141 0.393395349 0.395539138 0.402385474 0.406524897 0.407192158 0.413433538 0.430310362 0.465742855 0.490334043 0.494348069 0.514478964 0.527508898 0.545217895 0.569449821 0.596885432 0.682411924 0.790401417 0.834049576 0.899256961 1.17117998 1.25953394 first 10 eigenvector componentes phi psi of H 1 0.0558437683 -0.00380466289 2 -0.652859025 0.0258533203 3 0.314415146 0.0160000373 4 0.0575631281 -0.00561181271 5 -0.0803682543 0.0127164462 6 0.0467178568 0.00598489894 7 0.25478936 0.00910404681 8 -0.00917514179 0.0107384972 9 0.094430978 -0.018025848 10 0.30807706 -0.000818627813 det of Hessian -5.41407221E-37 grad -0.00002430000000 0.00009260000000 0.00004120000000 -0.00014790000000 -0.00022410000000 0.00004960000000 0.00015620000000 -0.00017960000000 0.00023020000000 -0.00026400000000 0.00059920000000 -0.00005500000000 -0.00095680000000 -0.00110080000000 -0.00022210000000 0.00288500000000 0.00120190000000 -0.00004780000000 -0.00322540000000 -0.00129460000000 0.00023120000000 -0.00040260000000 0.00178560000000 0.00006360000000 -0.00042390000000 0.00012010000000 0.00010480000000 0.00070460000000 0.00025590000000 -0.00025560000000 0.00148700000000 -0.00241240000000 0.00010200000000 -0.00009110000000 -0.00015550000000 0.00004180000000 -0.00018000000000 0.00045990000000 -0.00026840000000 0.00024710000000 -0.00018160000000 0.00071740000000 -0.00299960000000 0.00478940000000 0.00009770000000 0.00183190000000 -0.00131570000000 -0.00006160000000 -0.00010630000000 0.00064740000000 0.00002970000000 0.00000570000000 0.00075680000000 0.00014190000000 -0.00016860000000 0.00047020000000 0.00074100000000 -0.00007960000000 gradcont -0.00012510411519 0.00033224278929 0.00001735709417 -0.00026960154606 -0.00017244817778 0.00034793989631 -0.00023894257067 -0.00002441461943 -0.00024375452607 0.00026878417466 0.00001881382249 -0.00064881441215 0.00030579604976 0.00003860686209 0.00017134492633 0.00124673648216 0.00069286709302 -0.00094142714778 0.00062875766734 -0.00068044639687 -0.00058178319335 0.00055211275662 0.00021325298528 0.00053206428873 -0.00091765663421 -0.00046938184887 0.00126812426016 -0.00001932890540 -0.00127604753022 -0.00012229695219 -0.00044933568177 -0.00189243824630 0.00014872000164 0.00043315255840 0.00118048349864 -0.00006810429734 -0.00005648114392 0.00102200427121 -0.00000635704569 -0.00011621492844 0.00110646993683 0.00091547831472 -0.00065661982408 -0.00045920014251 -0.00001500803731 -0.00021752128707 -0.00004012717468 0.00009526934841 -0.00013780375585 0.00017408830565 -0.00011429185252 0.00017895278505 0.00049234666555 0.00030479125439 -0.00005805231437 0.00047236554266 -0.00026504775586 0.00016412997482 full gradient norm 0.00278605032 projector by dyadic product print rgeq leave out rgrad -0.00001873460137 0.00003828938578 0.00002008986726 -0.00003918281640 -0.00065225187396 -0.00000307937669 0.00002550908733 -0.00000947152117 0.00004519847311 -0.00000808761814 0.00001022729664 0.00003586952592 -0.00089615634596 0.00005584336369 0.00018599724786 0.00210498059537 0.00006252856310 -0.00009040408607 -0.00049019848334 -0.00025578955905 0.00008170187816 -0.00008210980299 0.00002309582677 0.00004296964301 0.00011632748777 -0.00002450440925 0.00002007160361 0.00038938733618 0.00016512642923 0.00001336228210 0.00091549113372 0.00030341857660 -0.00015947778049 0.00013266740701 0.00000867925960 0.00001685166131 -0.00013547681095 -0.00015123834273 0.00002694994802 0.00005413419575 -0.00005887336468 0.00002690674921 -0.00041821458687 0.00021512210136 -0.00000497200922 0.00017955233759 -0.00008862555709 0.00000134657762 -0.00002608149560 0.00004556930670 0.00001511481738 -0.00000869327232 0.00003464155010 0.00001830976834 -0.00000557220218 0.00002592766104 0.00003371459816 PES reduced grad norm 0.00274277006 tang from rgeq is 0.00014269425698 0.00142330882421 -0.00217448249922 0.00021894097010 -0.00546573473780 -0.00007219782685 -0.00066753442924 0.00192984366513 -0.00030616154571 0.00284590858627 -0.00047783803862 -0.00054677609004 -0.00341947492671 0.00243540866609 0.00213305416268 0.03343281824852 0.01625120763733 0.00050412641765 -0.00049419135686 -0.29715982827095 0.00085694621648 -0.00597089427768 0.00256860241548 -0.00055457952437 -0.01282685418749 -0.31223590950798 0.00063429368981 0.00007355762212 -0.08613321183147 -0.00084948946364 0.02189339338251 -0.31343237577704 -0.00014535684231 0.00780599379748 0.00883388852682 0.00005124229810 -0.01157841699000 0.01162826134348 -0.00332255994453 0.01098105250492 0.01003374619100 -0.00084445581483 0.00458080762150 -0.00093497449581 0.00012908460645 -0.00098313735878 0.00147260207703 0.00004418357777 0.00045592126264 -0.00209189914274 0.00043445106492 0.00012850464287 0.00011808314737 -0.00004320311161 -0.00102990220942 -0.00170330646101 -0.00062081127329 0.00075459421950 test: rgeq*tang gives -7.14854448E-19 6.47331695E-19 -4.38945046E-19 -5.38871773E-19 1.23873275E-18 -4.59316851E-19 -3.45112986E-19 1.77784275E-19 2.2640926E-19 2.70342477E-19 2.19564175E-18 5.38342378E-19 -1.02554779E-17 -1.46854337E-18 -5.81361063E-18 -4.05379381E-18 8.0990114E-18 -1.28998883E-17 1.58717034E-17 3.02358998E-18 2.39185164E-17 5.06440999E-18 1.50094238E-18 4.23266334E-18 -2.39086696E-17 -1.13698199E-16 -1.0540521E-17 2.89409982E-18 -1.51697645E-18 1.46139918E-17 -1.75858334E-17 7.42594844E-17 2.27032623E-18 -3.51489556E-18 -2.65825409E-18 4.12817389E-18 -1.89908493E-17 2.88785295E-19 2.11951466E-18 1.11164472E-17 3.80422349E-18 3.61344255E-18 -6.12404821E-17 1.74590431E-17 1.08420217E-18 4.47402803E-18 -1.16323035E-17 -3.14249223E-19 -4.84502846E-19 2.56142763E-18 3.53795074E-19 -1.91514149E-18 9.17929605E-18 1.08843734E-18 -1.04354459E-18 1.09097844E-18 -1.67966633E-18 tang * gmat * told -0.803767118 tcov is -0.00081647974554 -0.00347271966039 -0.00668180968960 -0.00196701922320 -0.01083536238849 -0.04528439325350 0.34747694822375 0.01630314807202 0.18122778145832 -0.39564259933807 0.44135707005325 -0.19957640781396 -0.86773745841532 -0.65484665105798 -0.15026360546706 1.45319499433381 -0.27924999863906 -0.15910762167301 -3.04442932359550 -2.09967975536459 0.00958536789608 -0.09946864081993 0.26304657429867 0.09460583376097 0.13093885698030 -0.01736803742429 0.02430172097584 0.09010879566210 0.92318582488700 -0.03095742031906 0.70895244756713 -1.27558704753219 0.05529032064132 -0.05416413192707 -0.22069073025094 0.03113482488210 -0.07521953538521 0.11793344669240 -0.09884559712947 0.10373473239353 -0.11152947736204 0.08765302836705 -1.08788050988970 1.88111127248632 0.01189128406197 0.55416556088510 -1.45063990866307 -0.07125176149908 0.02172476116182 0.11909669445683 -0.00762045157233 -0.08148157978385 0.12114653272313 0.02037811029096 -0.09821158810388 0.00417025658981 0.51247437465181 -0.17482640094511 detK is 3.93832394E-35 dstep by linsolve dstep norm Chartesian whould be 0.0146382071 dstep norm by gmat whould be 0.0540796449 dstep is 0.00003811025484 -0.00027984883091 -0.00010524721738 0.00000225184765 0.00003892875427 0.00001300421933 -0.00003672389862 0.00008430953570 -0.00006362161014 0.00003548273224 0.00007139304971 0.00038486381271 0.00092115765823 0.00041582083006 0.00013070628217 -0.00363921607118 -0.00052387439222 -0.00016075719724 0.00144655706513 0.00257109077819 -0.00020575607965 0.00022544037222 0.00914055396660 -0.00021090630314 -0.00066920142593 0.00263365009359 -0.00017279626803 0.00019782248209 -0.00147791058556 0.00017723534048 -0.00061360337614 0.00167951007330 0.00019185703775 -0.00046382560122 0.00014171327234 -0.00000391660143 0.00009202289249 0.00054264721183 -0.00011472356907 0.00023933509355 0.00034648917361 0.00023385560657 -0.00009796281640 0.00957234106853 -0.00003807128683 -0.00015066582351 0.00008469516660 0.00000438469455 0.00010136169783 -0.00017342946370 0.00000858550944 -0.00002685024414 -0.00126744504250 -0.00001765759655 -0.00007992955326 -0.00009621337528 0.00000658068723 0.00015580744189 dstep phi & psi is 0.00257109077819 0.00957234106853 point nach dstep addition in Bohr/radian 2.04535704949041 2.84973514797909 1.90364950282075 2.32462185430701 2.10327966401013 2.04373988538289 1.89553831518189 -0.92104120260509 2.04235544338712 1.97822778386070 -3.03833072523374 2.55902776063902 2.01342539558864 -2.03125141341846 2.77305027193641 2.23852015684820 3.13872441393954 2.89410105171371 1.80668009439283 2.73780595115957 2.33269851108312 2.06468081029212 1.11556718298301 2.04965038445383 1.89929502155563 -1.59597185613123 1.87934588892717 2.05508344681376 0.16440438007465 2.88485289246122 2.00219516383101 0.52844812611314 2.03326194895995 1.92551968239592 -1.14635048011363 2.04919401343393 1.90873373983682 -3.23216529983610 2.04610452410395 1.95642416223890 0.92966469464294 2.53796460642947 2.07105064702980 -1.97212462224053 2.74972325459510 2.14864570771089 3.09112203929386 2.04529789931023 1.92937598855844 2.10467833062063 1.87086434382587 2.08045945749981 -0.00911101047545 2.03506951860949 1.89628145839159 0.01599866206584 2.04751841148820 1.92885979746056 ketten-point nach dstep addition phi & psi { 156.864727, -112.994418 }, Nr j in vri2 is = 6 hypo |dstep| 0.0540796449 rg 0.00274277006 smallest SVD of gmat(i,j) is 0.00694618552 Product of SVD of gmat(i,i) is 1.97250306E-14 vector of singular values 2.6608315873 2.1667372938 1.6564686246 0.7955150342 0.3265590476 7.4943885917 5.3216043441 4.4562488830 4.2014943911 3.8137268140 3.7274095492 3.4003886816 3.1784772050 3.0641932784 2.9180281509 2.7954085775 2.7498937313 2.6830147492 2.3586954640 2.0721293944 1.8908393122 1.7272918334 1.5419135734 1.4459730119 1.1482137738 0.9326820472 0.8811717299 0.8886856936 0.7063076589 0.6569566752 0.6266582352 0.5597765153 0.5060332886 0.4706398282 0.4460872150 0.4134915557 0.4153531643 0.3116622270 0.2983119607 0.2659727369 0.2561752196 0.2342012383 0.2495888786 0.2479151543 0.1995268381 0.1974521612 0.1703757392 0.1587712662 0.1555957848 0.1209978155 0.0997980504 0.0865414665 0.0705437032 0.0534960801 0.0340239662 0.0255903548 0.0069461855 0.0116765165 6 1.08235604986594 1.50801449492608 109.07108302871119 1.23013658093908 120.50904881698175 1.08150028370236 108.60634620656593 -52.77177407571514 1.08076766874392 113.34410380874132 -174.08352866933089 1.35417881156379 115.36077842531391 -116.38213402039976 1.46743461693427 128.25775833589668 179.83566336648170 1.53149191385737 103.51514514087245 156.86472734237498 1.23441056250454 118.29749738776535 63.91729184335163 1.08462798428097 108.82158962831852 -91.44245228632673 0.99450675038757 117.74760896174257 9.41967718471050 1.52659800004434 114.71733353766390 30.27784755242313 1.07595560000994 110.32415202526813 -65.68104486209579 1.08438648320198 109.36238835403256 -185.18943180379011 1.08275159629159 112.09484830203482 53.26586377797589 1.34303267334130 118.66246215184876 -112.99441840351020 1.45509049425360 123.10833167437606 177.10824818335595 1.08232474894692 110.54510209460277 120.58918651133006 0.99001851120464 119.20154728619497 -0.52202245138631 1.07691212442030 108.64892517638513 0.91665582132948 1.08349979307441 110.51552652304261 smallest SVD of gmat(i,j) is 0.00694618552 Product of SVD of gmat(i,i) is 1.97250306E-14 vector of singular values 2.6608315873 2.1667372938 1.6564686246 0.7955150342 0.3265590476 7.4943885917 5.3216043441 4.4562488830 4.2014943911 3.8137268140 3.7274095492 3.4003886816 3.1784772050 3.0641932784 2.9180281509 2.7954085775 2.7498937313 2.6830147492 2.3586954640 2.0721293944 1.8908393122 1.7272918334 1.5419135734 1.4459730119 1.1482137738 0.9326820472 0.8811717299 0.8886856936 0.7063076589 0.6569566752 0.6266582352 0.5597765153 0.5060332886 0.4706398282 0.4460872150 0.4134915557 0.4153531643 0.3116622270 0.2983119607 0.2659727369 0.2561752196 0.2342012383 0.2495888786 0.2479151543 0.1995268381 0.1974521612 0.1703757392 0.1587712662 0.1555957848 0.1209978155 0.0997980504 0.0865414665 0.0705437032 0.0534960801 0.0340239662 0.0255903548 0.0069461855 0.0116765165 kette( 6) angstroem,degree in Vri2 1 ch2 1.08235605 2 cc3 1.50801449 3 cch3 109.071083 4 oc4 1.23013658 5 occ4 120.509049 6 hc5 1.08150028 7 hcc5 108.606346 8 dih5 -52.7717741 9 hc6 1.08076767 10 hcc6 113.344104 11 dih6 -174.083529 12 nc7 1.35417881 13 ncc7 115.360778 14 dih7 -116.382134 15 cn8 1.46743462 16 cnc8 128.257758 17 dih8 179.835663 18 cc9 1.53149191 19 ccn9 103.515145 20 dih9 156.864727 21 oc10 1.23441056 22 occ10 118.297497 23 dih10 63.9172918 24 hc11 1.08462798 25 hcn11 108.82159 26 dih11 -91.4424523 27 hn12 0.99450675 28 hnc12 117.747609 29 dih12 9.41967718 30 cc13 1.526598 31 ccn13 114.717334 32 dih13 30.2778476 33 hc14 1.0759556 34 hcc14 110.324152 35 dih14 -65.6810449 36 hc15 1.08438648 37 hcc15 109.362388 38 dih15 -185.189432 39 hc16 1.0827516 40 hcc16 112.094848 41 dih16 53.2658638 42 nc17 1.34303267 43 ncc17 118.662462 44 dih17 -112.994418 45 cn18 1.45509049 46 cnc18 123.108332 47 dih18 177.108248 48 hc19 1.08232475 49 hcn19 110.545102 50 dih19 120.589187 51 hn20 0.990018511 52 hnc20 119.201547 53 dih20 -0.522022451 54 hc21 1.07691212 55 hcn21 108.648925 56 dih21 0.916655821 57 hc22 1.08349979 58 hcn22 110.515527 Energy -492.626934 at iter 3kete( 6) iterNT= 2 Diag of Hessian 0.37853290000000 0.32972060000000 0.25589350000000 0.81350090000000 0.65124710000000 0.38069820000000 0.25797480000000 0.20292250000000 0.37976920000000 0.27379710000000 0.19411270000000 0.52263100000000 0.70045590000000 0.13510480000000 0.37797260000000 0.58653780000000 0.06023540000000 0.31330230000000 0.52572620000000 0.43356190000000 0.79656510000000 0.67400960000000 0.16504790000000 0.36494230000000 0.31519610000000 0.26479810000000 0.53060630000000 0.34284510000000 0.05390490000000 0.31809070000000 0.54428940000000 0.39569740000000 0.39604120000000 0.27470280000000 0.20986110000000 0.37082930000000 0.27162700000000 0.21856010000000 0.37488860000000 0.26151340000000 0.20926070000000 0.55242510000000 0.73949430000000 0.14959930000000 0.38717470000000 0.43755760000000 0.05533580000000 0.37359200000000 0.29780410000000 0.21030010000000 0.54900830000000 0.31965820000000 0.04287900000000 0.39370380000000 0.29318900000000 0.21792450000000 0.37100590000000 0.29888440000000 eigenvalues of H -0.00323548437 0.00135400385 0.015270377 0.0255149131 0.0295573209 0.0575745276 0.0752420707 0.0775382968 0.0831089237 0.126736538 0.141839689 0.147158925 0.148393218 0.181831839 0.189243826 0.206661312 0.213154934 0.221652806 0.240523176 0.261581609 0.26538662 0.272075011 0.275999958 0.282120801 0.293077506 0.304181864 0.322172804 0.343589968 0.350871198 0.355179738 0.356737422 0.363750672 0.367899393 0.375780742 0.380936745 0.381838824 0.384294395 0.393408956 0.395505931 0.402373924 0.406503059 0.407131757 0.413428419 0.43032809 0.46562752 0.489669799 0.494310731 0.513764795 0.527884435 0.545206155 0.569526909 0.596666098 0.684320415 0.790058658 0.834239034 0.898184052 1.17552758 1.2662478 first 10 eigenvector componentes phi psi of H 1 0.0551738275 0.0040311963 2 -0.643884978 -0.0267016746 3 0.310477964 -0.016606837 4 0.0566114004 0.00660726026 5 -0.0787093647 -0.0121667044 6 0.0461190384 -0.00591789944 7 0.252064292 -0.00956520179 8 -0.00899014646 -0.0109937277 9 0.0931430793 0.0184776491 10 0.303883857 0.000608117328 det of Hessian -5.10125004E-37 grad -0.00000600000000 0.00005790000000 0.00002430000000 -0.00011510000000 0.00045900000000 0.00005470000000 0.00013760000000 -0.00017900000000 0.00019480000000 -0.00026950000000 0.00061710000000 -0.00010160000000 -0.00006370000000 -0.00121670000000 -0.00043470000000 0.00082540000000 0.00118610000000 0.00004090000000 -0.00287790000000 -0.00110620000000 0.00016370000000 -0.00034350000000 0.00184280000000 0.00002210000000 -0.00056640000000 0.00015210000000 0.00008730000000 0.00033350000000 0.00009840000000 -0.00028210000000 0.00058860000000 -0.00285730000000 0.00027590000000 -0.00023540000000 -0.00017050000000 0.00002660000000 -0.00004660000000 0.00064180000000 -0.00031000000000 0.00020380000000 -0.00012910000000 0.00073670000000 -0.00275410000000 0.00477650000000 0.00010670000000 0.00175240000000 -0.00128370000000 -0.00006340000000 -0.00008700000000 0.00063260000000 0.00001870000000 0.00001760000000 0.00075780000000 0.00013180000000 -0.00017160000000 0.00046410000000 0.00073750000000 -0.00006000000000 gradcont 0.00002775468412 -0.00000514888864 -0.00009594578488 -0.00039514147016 0.00036169978142 0.00030133140872 -0.00022445567389 -0.00030737666943 -0.00009037988749 0.00006187256665 -0.00001804140052 -0.00048814897486 0.00029498729526 0.00033615249765 -0.00000526396075 0.00085097015055 0.00085483908453 -0.00081587013207 0.00051158463329 -0.00087100420192 -0.00065108350513 0.00059986620901 -0.00012118828488 0.00066152610004 -0.00112446558284 -0.00095337995742 0.00079634067039 -0.00010332078113 -0.00172323903872 -0.00033814326373 -0.00017863231925 -0.00220596121885 0.00037627517280 0.00039534757961 0.00105679317382 0.00009601987409 -0.00005064613577 0.00116528452200 -0.00023405554048 -0.00003657181405 0.00116840679725 0.00091660482835 -0.00071299984317 -0.00064977209576 -0.00005886607215 -0.00022313486885 -0.00009439806950 0.00008867549003 -0.00012472092140 0.00013049206770 -0.00011463818150 0.00015916555224 0.00036222069221 0.00028031433516 -0.00004597103699 0.00040186509391 -0.00024077302145 0.00015086417649 full gradient norm 0.00270110941 projector by dyadic product print rgeq leave out rgrad -0.00000009757785 0.00000030050112 0.00000191150220 0.00000020076366 0.00000492055829 -0.00000116947860 -0.00000100515455 0.00000143093907 -0.00000140465343 0.00000190965285 -0.00000753908857 -0.00000522769357 0.00000061604822 0.00000998614754 -0.00000188963120 -0.00000185499364 -0.00002226828571 -0.00000428405919 0.00002293695335 -0.00000448237653 0.00000514872923 -0.00000360189706 -0.00002643603435 0.00000022033170 0.00000654201183 -0.00000126120992 -0.00000255928889 -0.00000080097849 0.00000212945947 0.00000314981513 -0.00001751769494 0.00002298024173 -0.00000141207500 0.00000191807666 0.00000362145333 0.00000014086624 0.00000061937717 -0.00000634701126 0.00000323543738 -0.00000085122305 0.00000105858493 0.00000439259020 -0.00001639378288 -0.00007478217516 -0.00000218951202 -0.00000000878220 0.00001768231747 0.00000335842980 -0.00000192370837 -0.00000567571905 0.00000323158334 0.00000233511514 -0.00000809015649 0.00000072552198 0.00000130026254 -0.00000707611275 -0.00001261644214 PES reduced grad norm 9.76669112E-05 tang from rgeq is 0.00017304223190 0.00151307824370 -0.00245796079413 0.00034345003620 -0.00586393302772 -0.00008789949028 -0.00054568309881 0.00201146540195 -0.00034366950894 0.00294134183767 -0.00075539713379 -0.00075908075922 -0.00392062354620 0.00272024937280 0.00188150844315 0.03558282040559 0.01308455450573 0.00071033599257 -0.00091510415126 -0.30828862238753 0.00115351175566 -0.00676619235571 -0.01661545826755 -0.00027577085384 -0.01326533399405 -0.32405558857700 0.00073457377037 0.00040246631783 -0.09137998159404 -0.00100636281879 0.02300249593391 -0.32562373199715 -0.00017639562271 0.00812326684983 0.01524075022464 0.00011377618238 -0.01187246806999 0.01843119018785 -0.00347349158399 0.01115452649694 0.01658764955122 -0.00123462495002 0.00563257849310 -0.02192138256754 0.00022465587029 -0.00123594834778 0.00281105613964 0.00001571883132 0.00046153152011 -0.00214700396551 0.00041511527925 0.00034347204481 0.00283476285772 -0.00008383770175 -0.00105513872103 -0.00181708672142 -0.00064856118352 0.00060913210059 test: rgeq*tang gives -5.21447214E-19 4.22828259E-19 1.43269833E-18 3.91223343E-19 7.65876603E-18 7.77748299E-20 3.43610826E-19 -1.08197871E-18 2.26017507E-18 2.93814554E-19 2.70690554E-18 -5.11263793E-18 -1.19418411E-19 -1.85208518E-17 4.19323661E-18 -6.02886288E-18 9.64368186E-18 -4.32145622E-18 7.17436906E-18 -1.46631144E-16 -1.3895999E-17 -2.64960376E-17 9.36754912E-18 1.18380266E-17 -4.99605708E-17 2.10131669E-17 2.76641325E-17 -1.32219461E-17 4.40718853E-18 -1.12891757E-17 4.43764002E-17 8.59458921E-17 2.19603549E-18 -1.34876233E-17 -6.08266271E-18 8.86118886E-18 1.56630024E-17 1.10951258E-17 -4.78565674E-18 2.01969034E-17 7.62970883E-18 6.48827238E-18 -2.37618153E-17 -5.14996032E-19 2.6427428E-18 3.02229826E-17 -1.6634033E-17 -8.89384595E-20 -6.97955149E-19 6.45100293E-18 4.44586418E-18 -9.70742109E-18 1.2440267E-17 1.57124612E-18 -2.53093445E-18 4.07931067E-18 1.06997202E-17 tang * gmat * told -0.860768135 tcov is -0.00090680448446 -0.00378382634280 -0.00737971907032 -0.00206433370730 -0.01167351286630 -0.06027774374546 0.37960522966467 0.05604125792603 0.18022500838093 -0.40694529956211 0.41594300537704 -0.19167043372495 -0.87242157089774 -0.66482104789905 -0.13801632091124 1.46167882610073 -0.50221845870165 -0.14385732383650 -2.86679299031514 -2.16650834045853 0.00459282680020 -0.07803874225319 0.14411465110632 0.08492862244599 0.14792483533820 -0.03321988618310 0.02453389835219 0.08444277530434 0.95485328110984 -0.02579691037164 0.62274181171632 -1.21210892513312 0.05311619668351 -0.05298300628300 -0.20279741962260 0.02628623280757 -0.06814340280954 0.11100363533066 -0.09075318163639 0.10263404431793 -0.11254932281966 0.09694474634209 -1.03973786874143 1.48872888422023 0.00958908920727 0.52826759237676 -1.40298865726745 -0.05710618539486 0.02136048532929 0.07138510898378 -0.00068804637738 -0.06932298004894 0.05387554429121 0.00927698725550 -0.07994263440668 -0.04459504906671 0.46633745306386 -0.17240359429689 detK is 3.59055432E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 6 |rgnorm| 9.76669112E-05 pred-step length 0.351111 pred-step by tangent would be -0.00006075703108 -0.00053125841522 0.00086301707239 -0.00012058908566 0.00205889138930 0.00003086247793 0.00019159533851 -0.00070624762874 0.00012066614495 -0.00103273747397 0.00026522824304 0.00026652160445 0.00137657405393 -0.00095510947753 -0.00066061831098 -0.01249351965543 -0.00459413101706 -0.00024940678069 0.00032130313365 0.10824352649511 -0.00040501066604 0.00237568456421 0.00583387016778 0.00009682618026 0.00465760468399 0.11377948176086 -0.00025791693109 -0.00014131035132 0.03208451671747 0.00035334505567 -0.00807642934985 0.11433007416525 0.00006193444349 -0.00285216834691 -0.00535119505212 -0.00003994806917 0.00416855413652 -0.00647139361804 0.00121958110354 -0.00391647695287 -0.00582410622158 0.00043349040083 -0.00197766026729 0.00769683855467 -0.00007887914727 0.00043395506034 -0.00098699273224 -0.00000551905458 -0.00016204879356 0.00075383670934 -0.00014575154081 -0.00012059681313 -0.00099531642174 0.00002943633930 0.00037047081148 0.00063799913584 0.00022771696571 -0.00021387298097 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0423795273 Ag is ... 0.00000642013866 0.00005593494492 -0.00009130394989 0.00001213897998 -0.00021679012362 -0.00000327292729 -0.00002009229111 0.00007468192848 -0.00001272296986 0.00010928374892 -0.00002802590532 -0.00002685196506 -0.00014455256122 0.00010079110723 0.00007115696445 0.00131520301264 0.00047442454304 0.00002551943535 -0.00003362239962 -0.01140815097005 0.00004198278644 -0.00024949380824 -0.00054182331392 -0.00001127860980 -0.00049061878116 -0.01199236905949 0.00002706152549 0.00001197796750 -0.00337749373911 -0.00003685617091 0.00085191105610 -0.01204754805147 -0.00000643831597 0.00030164905673 0.00054096272432 0.00000399527508 -0.00044063711049 0.00065743077199 -0.00012874118736 0.00041406061266 0.00059030907118 -0.00004492321895 0.00020688794010 -0.00073021768543 0.00000812175654 -0.00004580481321 0.00009606547253 0.00000059575814 0.00001741922697 -0.00007994148696 0.00001548484020 0.00001219793374 0.00009271707176 -0.00000309088875 -0.00003922611439 -0.00006746700421 -0.00002400527014 0.00002290293376 tang*gmat*Ag -0.0371550464 pred-step length set to 0.351111 pred-step by Branin used -0.00006066648287 -0.00052855188266 0.00086276789356 -0.00011470612389 0.00204853742384 0.00003092721165 0.00018986017252 -0.00070569970083 0.00012022448010 -0.00103266627535 0.00026482809702 0.00025373506138 0.00136593552526 -0.00095241587445 -0.00067239089218 -0.01242788438148 -0.00448302909285 -0.00024114345007 0.00031771163167 0.10780022544038 -0.00039671230286 0.00235756774648 0.00511990729634 0.00010657613858 0.00463605498853 0.11332073809079 -0.00025571528255 -0.00011318465192 0.03191530226549 0.00034826884247 -0.00805005159414 0.11384214666875 0.00006083824758 -0.00285040375121 -0.00511177523766 -0.00003775296763 0.00416375799840 -0.00621232885311 0.00121652746860 -0.00391262593806 -0.00557806879654 0.00042449763713 -0.00195496769301 0.00690012179159 -0.00007674575734 0.00043282817730 -0.00090776144383 -0.00000562955923 -0.00016460130998 0.00075539939280 -0.00014632250824 -0.00011526320178 -0.00087612105279 0.00002920705594 0.00037066339544 0.00063752296783 0.00022683549150 -0.00021641906995 along NT |Ag| = 0.0371569473 at node 6 ketten-point nach predictor phi & psi is { 163.041225, -112.599071 }, smallest SVD of gmat(i,j) is 0.00681199394 Product of SVD of gmat(i,i) is 1.96246433E-14 vector of singular values 2.6626307329 2.1666930634 1.6547607368 0.7963533969 0.3267940537 7.3419374276 5.3250866605 4.5009863598 4.1913440210 3.8115819565 3.7244613484 3.3987483496 3.1795175812 3.0651297071 2.9267414700 2.7950439775 2.7471257815 2.6766568607 2.3624314255 2.0700200253 1.8846223908 1.7214725084 1.5565546765 1.4383999062 1.1500580862 0.9334158222 0.8806433268 0.8905716864 0.7073652860 0.6573003073 0.6239245247 0.5584593972 0.5073622938 0.4702506154 0.4491012070 0.4134243644 0.4145323180 0.3110143587 0.2984191206 0.2651902102 0.2558165771 0.2337765939 0.2497455208 0.2480462231 0.1989262865 0.1963861211 0.1711621798 0.1610671122 0.1592952146 0.1176402790 0.0995352813 0.0860842734 0.0697645046 0.0543209902 0.0344063513 0.0264012367 0.0068119939 0.0115094082 7 1.08232394655431 1.50773479738965 109.12051598809421 1.23007588108857 120.62642136645177 1.08151664967359 108.61722439323331 -52.81220769048937 1.08083128878200 113.28493638906019 -174.06835513695742 1.35431308234004 115.43904076660462 -116.43670343076965 1.46707880309228 127.54569300704514 179.57880471803728 1.53136430627309 103.53334867661023 163.04122533851276 1.23420063145061 118.43257607060123 64.21064092520240 1.08468438192968 109.08721601480975 -84.94965221212155 0.99437143172368 117.74112395883178 11.24828932057252 1.52678229592985 114.25609955288412 36.80052213777878 1.07598779421552 110.16083591915044 -65.97392801130212 1.08436650519720 109.60095411610276 -185.54537203077780 1.08339535473259 111.87067134723426 52.94626397562500 1.34325730775700 118.55045075308701 -112.59907054366309 1.45504988215862 123.13313090238198 177.05623728341715 1.08232176991326 110.53567113416564 120.63246770871976 0.98994108068851 119.19494319114887 -0.57222049044235 1.07692758012458 108.67016262472845 0.95318319701176 1.08361982921510 110.50312662363231 smallest SVD of gmat(i,j) is 0.00681199394 Product of SVD of gmat(i,i) is 1.96246433E-14 vector of singular values 2.6626307329 2.1666930634 1.6547607368 0.7963533969 0.3267940537 7.3419374276 5.3250866605 4.5009863598 4.1913440210 3.8115819565 3.7244613484 3.3987483496 3.1795175812 3.0651297071 2.9267414700 2.7950439775 2.7471257815 2.6766568607 2.3624314255 2.0700200253 1.8846223908 1.7214725084 1.5565546765 1.4383999062 1.1500580862 0.9334158222 0.8806433268 0.8905716864 0.7073652860 0.6573003073 0.6239245247 0.5584593972 0.5073622938 0.4702506154 0.4491012070 0.4134243644 0.4145323180 0.3110143587 0.2984191206 0.2651902102 0.2558165771 0.2337765939 0.2497455208 0.2480462231 0.1989262865 0.1963861211 0.1711621798 0.1610671122 0.1592952146 0.1176402790 0.0995352813 0.0860842734 0.0697645046 0.0543209902 0.0344063513 0.0264012367 0.0068119939 0.0115094082 kette( 7) angstroem,degree in Vri2 1 ch2 1.08232395 2 cc3 1.5077348 3 cch3 109.120516 4 oc4 1.23007588 5 occ4 120.626421 6 hc5 1.08151665 7 hcc5 108.617224 8 dih5 -52.8122077 9 hc6 1.08083129 10 hcc6 113.284936 11 dih6 -174.068355 12 nc7 1.35431308 13 ncc7 115.439041 14 dih7 -116.436703 15 cn8 1.4670788 16 cnc8 127.545693 17 dih8 179.578805 18 cc9 1.53136431 19 ccn9 103.533349 20 dih9 163.041225 21 oc10 1.23420063 22 occ10 118.432576 23 dih10 64.2106409 24 hc11 1.08468438 25 hcn11 109.087216 26 dih11 -84.9496522 27 hn12 0.994371432 28 hnc12 117.741124 29 dih12 11.2482893 30 cc13 1.5267823 31 ccn13 114.2561 32 dih13 36.8005221 33 hc14 1.07598779 34 hcc14 110.160836 35 dih14 -65.973928 36 hc15 1.08436651 37 hcc15 109.600954 38 dih15 -185.545372 39 hc16 1.08339535 40 hcc16 111.870671 41 dih16 52.946264 42 nc17 1.34325731 43 ncc17 118.550451 44 dih17 -112.599071 45 cn18 1.45504988 46 cnc18 123.133131 47 dih18 177.056237 48 hc19 1.08232177 49 hcn19 110.535671 50 dih19 120.632468 51 hn20 0.989941081 52 hnc20 119.194943 53 dih20 -0.57222049 54 hc21 1.07692758 55 hcn21 108.670163 56 dih21 0.953183197 57 hc22 1.08361983 58 hcn22 110.503127 Energy -492.627352 at iter 3kete( 7) iterNT= 1 Diag of Hessian 0.37860720000000 0.33000420000000 0.25588780000000 0.81460200000000 0.64647410000000 0.38066590000000 0.25787410000000 0.20282650000000 0.37964060000000 0.27373730000000 0.19440880000000 0.52217810000000 0.69423320000000 0.13740200000000 0.37788290000000 0.56694530000000 0.06255080000000 0.31416380000000 0.52901440000000 0.43465300000000 0.79768790000000 0.67343290000000 0.16313310000000 0.36518300000000 0.31368940000000 0.26250870000000 0.53111700000000 0.34358780000000 0.05148070000000 0.31811170000000 0.52907290000000 0.40945720000000 0.39612210000000 0.27419900000000 0.21258320000000 0.37101150000000 0.27020570000000 0.21736120000000 0.37321070000000 0.26102810000000 0.21062490000000 0.55196690000000 0.74439370000000 0.14974780000000 0.38723420000000 0.43741770000000 0.05533820000000 0.37360060000000 0.29782080000000 0.21036350000000 0.54933420000000 0.31977520000000 0.04291200000000 0.39367520000000 0.29312000000000 0.21783710000000 0.37072390000000 0.29908950000000 eigenvalues of H -0.00252983454 0.00120356397 0.014780337 0.0257211978 0.0295426493 0.0574608179 0.0730118087 0.0765423254 0.0830948758 0.127403218 0.141922235 0.147548809 0.14866904 0.181893801 0.190499842 0.206682634 0.213410586 0.221315159 0.239778323 0.261799028 0.26559768 0.271778313 0.2759218 0.281938691 0.29342304 0.30342239 0.322051601 0.344068893 0.350395769 0.354992576 0.356819206 0.36406033 0.368160249 0.375425238 0.380907142 0.381769979 0.384433887 0.393335445 0.39558545 0.401327453 0.406654546 0.408229351 0.413418962 0.429622562 0.465654797 0.489484263 0.494383122 0.512035347 0.529017327 0.545330581 0.56955688 0.597098705 0.675817302 0.790936047 0.833181599 0.904804528 1.16368055 1.25883918 first 10 eigenvector componentes phi psi of H 1 0.0558924052 -0.00473445196 2 -0.649221468 0.0278706675 3 0.314278234 0.0180055004 4 0.057336417 -0.00827636414 5 -0.0829464939 0.00974247834 6 0.0468058692 0.00624009925 7 0.26161671 0.0109738279 8 -0.00687519043 0.0115551877 9 0.09428196 -0.0201498867 10 0.300966355 -0.000478512223 det of Hessian -3.27031002E-37 grad -0.00002440000000 0.00008730000000 0.00004560000000 -0.00016510000000 -0.00000710000000 0.00005310000000 0.00016370000000 -0.00019590000000 0.00024290000000 -0.00029820000000 0.00064560000000 -0.00009680000000 -0.00079530000000 -0.00117800000000 -0.00030330000000 0.00237090000000 0.00134540000000 -0.00001640000000 -0.00329490000000 -0.00136820000000 0.00021590000000 -0.00036950000000 0.00198120000000 0.00006570000000 -0.00047110000000 0.00013630000000 0.00010740000000 0.00053390000000 0.00023480000000 -0.00029030000000 0.00126030000000 -0.00267960000000 0.00015790000000 -0.00016770000000 -0.00015810000000 0.00004270000000 -0.00014750000000 0.00051700000000 -0.00028140000000 0.00021310000000 -0.00016610000000 0.00074650000000 -0.00319080000000 0.00521160000000 0.00010040000000 0.00195290000000 -0.00142400000000 -0.00007180000000 -0.00011180000000 0.00069280000000 0.00002550000000 -0.00000820000000 0.00082710000000 0.00014840000000 -0.00017400000000 0.00051200000000 0.00080850000000 -0.00010570000000 gradcont -0.00009354929562 0.00024826387485 -0.00001475261754 -0.00036649240129 0.00000094290656 0.00031668689075 -0.00022043851082 -0.00007998974111 -0.00019050957566 0.00020816807354 0.00000823837014 -0.00047462943566 0.00027064772622 0.00010429102109 0.00006452184721 0.00103292144637 0.00070156812419 -0.00078245573734 0.00047559635998 -0.00062280124737 -0.00063650182768 0.00060984641969 0.00005065564540 0.00061928476920 -0.00103122074176 -0.00067333359874 0.00098954995643 -0.00005252366470 -0.00137708159591 -0.00030094384640 -0.00019900363690 -0.00190953489351 0.00019463207460 0.00040867003338 0.00112344232496 -0.00002317976696 -0.00002910077627 0.00099959842286 -0.00003806144159 -0.00011731210784 0.00107707065141 0.00093734154301 -0.00072620232607 -0.00061993269216 -0.00002577621426 -0.00023387047388 -0.00006240631422 0.00009452734863 -0.00014116673223 0.00017468021176 -0.00011755946376 0.00018368119640 0.00047704527527 0.00030547875145 -0.00005348485460 0.00047257524896 -0.00025796634547 0.00016978082350 full gradient norm 0.00271182467 projector by dyadic product print rgeq leave out rgrad -0.00001842295338 0.00002897226919 0.00002292844385 -0.00004834148585 -0.00046692037965 -0.00000347583784 0.00002334245695 -0.00001318786797 0.00004421472614 -0.00002335890800 0.00001306358353 0.00000079074396 -0.00073017080234 0.00006419517174 0.00013498240131 0.00153318600041 0.00012175428329 -0.00006215532240 -0.00035738769119 -0.00025255333257 0.00005534416148 -0.00002530455669 0.00008833116688 0.00004354370649 0.00010908573228 -0.00001900015960 0.00001640461783 0.00019537244573 0.00013731230857 -0.00000144376420 0.00064651914361 0.00023709569817 -0.00012291813863 0.00007261849515 0.00001822287530 0.00001590634274 -0.00009968362704 -0.00013934155042 0.00003579568099 0.00000586136632 -0.00003429581677 0.00000493400897 -0.00041848089347 0.00029898294077 -0.00000986620489 0.00017833546895 -0.00010616427276 -0.00000419754167 -0.00002564808665 0.00004645454479 0.00000983601575 -0.00002365787919 0.00005152667476 0.00001566834402 0.00000108624496 0.00003486679566 0.00004889981659 PES reduced grad norm 0.00206627423 tang from rgeq is 0.00007701126851 0.00099869069305 -0.00126280813698 -0.00087631362091 -0.00293211459569 -0.00005374406289 -0.00038610888834 0.00136256936052 -0.00013146678587 0.00202798107446 0.00009545669917 0.00153108146851 -0.00215590544442 0.00101549992283 0.00372551129419 0.01891835987009 -0.00170661426075 -0.00050077729689 -0.00335674994492 -0.15681961017301 -0.00050678283098 -0.00139560746839 0.11100175133048 -0.00164011665856 -0.00381049952759 -0.16604419556996 0.00033283360711 -0.00496802273460 -0.03254243694858 0.00006337212625 0.01335054581856 -0.15941317190753 -0.00056089465010 0.00698170325694 -0.03995771103934 -0.00035567206087 -0.00817277982845 -0.04355027525892 -0.00147724824134 0.00674733453790 -0.04133443886947 0.00088806399616 -0.00111288014501 0.12096064996933 -0.00026518610595 0.00034909309185 -0.01131557144451 0.00015585370046 0.00045216825472 -0.00147212827703 0.00047478169092 -0.00103257106087 -0.01620660562226 0.00015609098184 -0.00069733089166 -0.00090803008067 -0.00042323277603 0.00116829339419 test: rgeq*tang gives 7.89626613E-20 -1.24871185E-19 3.37820562E-20 -3.54589168E-19 2.33092879E-18 -4.02347267E-19 -1.66506329E-18 1.92382358E-19 -4.89558574E-19 2.24294324E-18 -2.82337257E-18 -1.99677429E-18 1.04566482E-17 9.56448428E-18 -3.39448454E-18 -1.16264801E-17 -8.11309333E-18 4.08693397E-20 2.95275685E-18 5.87222531E-17 6.53147106E-18 2.02610281E-18 -9.44748786E-18 -5.86032979E-18 -4.61823539E-18 -1.08743413E-17 9.59575833E-18 -3.01766075E-18 1.34997199E-18 7.03475421E-18 -1.60059581E-17 -5.93473634E-18 -2.06464281E-19 -3.6274186E-19 -5.52720762E-18 -9.61236811E-19 2.19736228E-18 -1.26593309E-17 9.51429758E-19 1.05462219E-18 -1.96241652E-18 -2.59530895E-18 1.1414616E-17 -7.11846489E-18 1.76182853E-19 -1.56667214E-17 4.91448516E-18 -4.52315594E-19 -5.01443505E-19 -2.90024081E-18 2.01255028E-18 3.34662717E-18 -4.73978461E-18 -7.74188114E-19 3.2187252E-18 -2.62919027E-18 -3.30512256E-18 tang * gmat * told -0.768616999 tcov is -0.00046423110566 -0.00198839933925 -0.00375055917213 -0.00162043915347 -0.00611938242054 0.02514048933264 0.15734770476183 -0.20223751420545 0.17150926160301 -0.30953348513691 0.49070568264872 -0.28963940451752 -1.07890104076957 -0.39366930042174 -0.18392108368093 1.71568436992750 0.86918562158016 -0.25673712706612 -3.54642663817884 -1.23933745304982 0.03150340736999 -0.18754548530426 0.84410786062468 0.12443275830498 -0.01107518432229 0.06895922006327 0.01103837790686 0.10298444452401 0.55118024154324 -0.04282949920839 1.18511386033854 -1.41299566799124 0.05660899621445 -0.03595461256967 -0.30322809718824 0.05833995451642 -0.11684643336737 0.12152346097907 -0.12867093174817 0.10903879437506 -0.08715159194190 -0.00434507810541 -1.25156399203746 3.60424565143578 -0.02044253131707 0.59483590924184 -1.47440197436042 -0.13781642796368 0.02809063318354 0.36339859261230 -0.03927674050135 -0.13234621138705 0.45938996694281 0.07050961292342 -0.17563153251474 0.24007345565508 0.60981929824587 -0.20707908852386 detK is 4.82865253E-35 dstep by linsolve dstep norm Chartesian whould be 0.0115525035 dstep norm by gmat whould be 0.037889543 dstep is 0.00003636566519 -0.00025048139539 -0.00010299613216 0.00006230021979 -0.00000119481605 0.00001960145933 -0.00006501534394 0.00012180223611 -0.00005674950967 0.00006306595338 0.00013580189705 0.00023326174654 0.00091967565419 0.00013557664680 0.00009593550954 -0.00310120588575 -0.00060768715003 -0.00013249778001 0.00106602621316 0.00454720859606 -0.00014069378812 0.00012453253507 0.00516527331515 -0.00016804821750 -0.00072293293669 0.00463483628517 -0.00013788821988 0.00059329754241 -0.00134236437634 0.00009720594998 -0.00045965562786 0.00368623008926 0.00019102074368 -0.00048935179287 0.00106729719992 0.00000589353559 0.00012811266648 0.00171892141717 -0.00012699337638 0.00032540634489 0.00133569484640 0.00021856513647 -0.00001528639748 0.00534678329273 -0.00000700969289 -0.00012062077345 0.00028224696410 0.00001176824823 0.00006733147498 -0.00011337405725 0.00001006921692 0.00002195176591 -0.00087868878016 -0.00000763984409 -0.00009801642177 -0.00004365120625 0.00000366394478 0.00019154681938 dstep phi & psi is 0.00454720859606 0.00534678329273 point nach dstep addition in Bohr/radian 2.04533274867272 2.84895611470103 1.90440927458214 2.32456944840291 2.10532700661793 2.04379041405386 1.89566316001048 -0.92162510006981 2.04241891835755 1.97725818353874 -3.03793009523967 2.55951475744694 2.01571100676809 -2.03206825264611 2.77247381655377 2.22299106658097 3.13363369769667 2.89372741048363 1.80806383223766 2.85015338519601 2.33216110499213 2.06716291057367 1.12585236359450 2.04958891237491 1.90320814360748 -1.47801628175528 1.87895228542474 2.05556355970426 0.19497731796380 2.88529836725365 1.99368545660901 0.64597650287115 2.03351380795121 1.92217992685184 -1.15039495815136 2.04916215400189 1.91302561050170 -3.23665870727204 2.04719405819618 1.95283694264574 0.92542232069280 2.53860766920308 2.06908039293931 -1.95987771715621 2.74963949914488 2.14895791511474 3.09049652481414 2.04530403799921 1.92927871872345 2.10532035595619 1.87072809053456 2.08036614606395 -0.01086582030839 2.03509108582134 1.89655410536526 0.01659253382742 2.04774891092447 1.92883492520999 ketten-point nach dstep addition phi & psi { 163.301761, -112.292722 }, Nr j in vri2 is = 7 hypo |dstep| 0.037889543 rg 0.00206627423 smallest SVD of gmat(i,j) is 0.00681520591 Product of SVD of gmat(i,i) is 1.97354769E-14 vector of singular values 2.6625855718 2.1667196345 1.6548110189 0.7963495173 0.3268001407 7.3188256982 5.3251155144 4.5008489151 4.1934493088 3.8118896875 3.7237495492 3.3987683710 3.1795498450 3.0649230718 2.9270109405 2.7955096023 2.7473659901 2.6762644172 2.3625909817 2.0699212264 1.8844032595 1.7206944404 1.5569964145 1.4379622977 1.1501705673 0.9332538977 0.8806985701 0.8909322414 0.7072789155 0.6573233254 0.6239910815 0.5584027659 0.5074652857 0.4701823222 0.4493598705 0.4133588665 0.4144926757 0.3110867511 0.2984145227 0.2651871159 0.2557933485 0.2337422225 0.2497847778 0.2480836605 0.1989791333 0.1963676778 0.1714330791 0.1610240113 0.1600676244 0.1174947259 0.0995437638 0.0861542415 0.0698683583 0.0544309426 0.0343979771 0.0263942343 0.0068152059 0.0114907728 7 1.08234319043045 1.50760224837883 109.11461474436942 1.23010884893632 120.62635290853430 1.08152702231640 108.61349928839319 -52.80522893637068 1.08080125824277 113.28854980204788 -174.06057426134615 1.35443651910754 115.49173430051889 -116.42893546104712 1.46712956996409 127.36800699701428 179.54398680880661 1.53129419148612 103.59442747994791 163.30176120165089 1.23412617952410 118.43971125932815 64.50658928848463 1.08459545466638 109.04579500834541 -84.68409565219022 0.99429846443954 117.77511740427094 11.17137750664387 1.52683373508962 114.22976322517447 37.01172756584366 1.07608887801291 110.13279812650461 -65.91277638578660 1.08436962392109 109.60829443125090 -185.44688508749647 1.08332815274981 111.88931575756767 53.02279365363383 1.34337296741545 118.54957490702085 -112.29272242464573 1.45504617278988 123.12621984108799 177.07240884336599 1.08232799740037 110.53952894354039 120.62597185368273 0.98994640908721 119.19620093469835 -0.62256564944088 1.07692353729427 108.66454669739431 0.95068216710339 1.08362176809066 110.51410144804680 smallest SVD of gmat(i,j) is 0.00681520591 Product of SVD of gmat(i,i) is 1.97354769E-14 vector of singular values 2.6625855718 2.1667196345 1.6548110189 0.7963495173 0.3268001407 7.3188256982 5.3251155144 4.5008489151 4.1934493088 3.8118896875 3.7237495492 3.3987683710 3.1795498450 3.0649230718 2.9270109405 2.7955096023 2.7473659901 2.6762644172 2.3625909817 2.0699212264 1.8844032595 1.7206944404 1.5569964145 1.4379622977 1.1501705673 0.9332538977 0.8806985701 0.8909322414 0.7072789155 0.6573233254 0.6239910815 0.5584027659 0.5074652857 0.4701823222 0.4493598705 0.4133588665 0.4144926757 0.3110867511 0.2984145227 0.2651871159 0.2557933485 0.2337422225 0.2497847778 0.2480836605 0.1989791333 0.1963676778 0.1714330791 0.1610240113 0.1600676244 0.1174947259 0.0995437638 0.0861542415 0.0698683583 0.0544309426 0.0343979771 0.0263942343 0.0068152059 0.0114907728 kette( 7) angstroem,degree in Vri2 1 ch2 1.08234319 2 cc3 1.50760225 3 cch3 109.114615 4 oc4 1.23010885 5 occ4 120.626353 6 hc5 1.08152702 7 hcc5 108.613499 8 dih5 -52.8052289 9 hc6 1.08080126 10 hcc6 113.28855 11 dih6 -174.060574 12 nc7 1.35443652 13 ncc7 115.491734 14 dih7 -116.428935 15 cn8 1.46712957 16 cnc8 127.368007 17 dih8 179.543987 18 cc9 1.53129419 19 ccn9 103.594427 20 dih9 163.301761 21 oc10 1.23412618 22 occ10 118.439711 23 dih10 64.5065893 24 hc11 1.08459545 25 hcn11 109.045795 26 dih11 -84.6840957 27 hn12 0.994298464 28 hnc12 117.775117 29 dih12 11.1713775 30 cc13 1.52683374 31 ccn13 114.229763 32 dih13 37.0117276 33 hc14 1.07608888 34 hcc14 110.132798 35 dih14 -65.9127764 36 hc15 1.08436962 37 hcc15 109.608294 38 dih15 -185.446885 39 hc16 1.08332815 40 hcc16 111.889316 41 dih16 53.0227937 42 nc17 1.34337297 43 ncc17 118.549575 44 dih17 -112.292722 45 cn18 1.45504617 46 cnc18 123.12622 47 dih18 177.072409 48 hc19 1.082328 49 hcn19 110.539529 50 dih19 120.625972 51 hn20 0.989946409 52 hnc20 119.196201 53 dih20 -0.622565649 54 hc21 1.07692354 55 hcn21 108.664547 56 dih21 0.950682167 57 hc22 1.08362177 58 hcn22 110.514101 Energy -492.62734 at iter 3kete( 7) iterNT= 2 Diag of Hessian 0.37856880000000 0.33015590000000 0.25593050000000 0.81443080000000 0.64836500000000 0.38064240000000 0.25792090000000 0.20285800000000 0.37970600000000 0.27358210000000 0.19433020000000 0.52196770000000 0.69503290000000 0.13755810000000 0.37808130000000 0.57214240000000 0.06202920000000 0.31410620000000 0.52589840000000 0.43405990000000 0.79816790000000 0.67305700000000 0.16263310000000 0.36539190000000 0.31381980000000 0.26261980000000 0.53142740000000 0.34279020000000 0.05092360000000 0.31802440000000 0.53168530000000 0.40999190000000 0.39592830000000 0.27461620000000 0.21312770000000 0.37101380000000 0.27015900000000 0.21714840000000 0.37332990000000 0.26082670000000 0.21037570000000 0.55166990000000 0.74383610000000 0.14957470000000 0.38723060000000 0.43760760000000 0.05527140000000 0.37358440000000 0.29781740000000 0.21034890000000 0.54931540000000 0.31965880000000 0.04285160000000 0.39368130000000 0.29314860000000 0.21785930000000 0.37071380000000 0.29905850000000 eigenvalues of H -0.00270864709 0.0011108377 0.0146735566 0.0256517729 0.0294919064 0.0572786038 0.0719813614 0.0764254238 0.0830749168 0.127451675 0.141916028 0.147488539 0.148724141 0.181885018 0.19060902 0.206679985 0.213432153 0.221099055 0.239937134 0.26186331 0.26559321 0.27176572 0.275943859 0.281821758 0.293611516 0.303317057 0.32173585 0.343915418 0.35044607 0.354951978 0.356816017 0.364028692 0.368273984 0.375429282 0.38089878 0.381755865 0.384455788 0.393344266 0.395555536 0.401277401 0.406656725 0.408225323 0.413421166 0.429629225 0.4655521 0.489035439 0.494344908 0.511495735 0.529338193 0.545308966 0.56960398 0.596925086 0.677182948 0.790788277 0.833161824 0.904118384 1.16755726 1.26230363 first 10 eigenvector componentes phi psi of H 1 0.0554845717 -0.00493640453 2 -0.643217346 0.0286751558 3 0.31184205 0.0185952056 4 0.0567254061 -0.00914100175 5 -0.0818906511 0.00927392953 6 0.0464427737 0.0061759881 7 0.260183866 0.011420357 8 -0.00668069889 0.0117900187 9 0.0934584621 -0.0205845601 10 0.298121418 -0.000273173423 det of Hessian -3.14807161E-37 grad -0.00000690000000 0.00006290000000 0.00002620000000 -0.00012610000000 0.00049530000000 0.00005960000000 0.00014990000000 -0.00019510000000 0.00021270000000 -0.00029400000000 0.00067210000000 -0.00011020000000 -0.00007720000000 -0.00132590000000 -0.00046950000000 0.00091150000000 0.00129460000000 0.00004630000000 -0.00312830000000 -0.00120590000000 0.00017580000000 -0.00036780000000 0.00201300000000 0.00002430000000 -0.00061700000000 0.00016530000000 0.00009580000000 0.00036140000000 0.00010690000000 -0.00030770000000 0.00065200000000 -0.00311070000000 0.00029970000000 -0.00025600000000 -0.00018750000000 0.00002940000000 -0.00005160000000 0.00069870000000 -0.00033810000000 0.00022180000000 -0.00013950000000 0.00079570000000 -0.00298870000000 0.00521820000000 0.00011580000000 0.00190380000000 -0.00140210000000 -0.00007050000000 -0.00009410000000 0.00068900000000 0.00001900000000 0.00001710000000 0.00082620000000 0.00014280000000 -0.00018610000000 0.00050700000000 0.00080610000000 -0.00006910000000 gradcont 0.00002892381202 -0.00000315383653 -0.00010394483772 -0.00043037655909 0.00039101080102 0.00032677903310 -0.00023521425470 -0.00030252699163 -0.00010063312188 0.00007248936912 -0.00000146100614 -0.00035666466055 0.00025323057578 0.00030095658589 -0.00002065467567 0.00074866036523 0.00080236630689 -0.00070019308106 0.00036028089888 -0.00077869237098 -0.00068266938941 0.00064858616269 -0.00017444329542 0.00067808115189 -0.00118500982432 -0.00104433631613 0.00063402141175 -0.00007294370970 -0.00174178240554 -0.00048202399515 -0.00001449621136 -0.00211945538227 0.00041182032232 0.00037530116182 0.00097401396918 0.00011007325701 -0.00003108578096 0.00111686638008 -0.00026353000207 -0.00000974419693 0.00108081350887 0.00096760145133 -0.00076818301057 -0.00076049808085 -0.00006604337686 -0.00023482030749 -0.00009205425155 0.00009511353269 -0.00013486042864 0.00014358120221 -0.00012120891958 0.00016481249477 0.00040294284421 0.00030051747122 -0.00004955214717 0.00043552551179 -0.00025292521767 0.00017249395281 full gradient norm 0.00276659883 projector by dyadic product print rgeq leave out rgrad -0.00000047849868 0.00000023500436 0.00000184258120 -0.00000065929318 0.00000128726053 -0.00000118283146 -0.00000089456548 0.00000119865241 -0.00000075956111 0.00000127834517 -0.00000747198450 -0.00000535238362 -0.00000722777872 0.00000866511912 0.00000137319161 0.00001149337537 -0.00002003632192 -0.00000285769976 0.00002764646761 -0.00000729356400 0.00000330518869 0.00000198990359 -0.00002062303866 0.00000049615890 0.00000632849018 -0.00000154831878 -0.00000196182182 -0.00000230054889 0.00000216309916 0.00000263565861 -0.00000742175622 0.00002288192853 -0.00000199984649 0.00000218863927 0.00000193428893 0.00000061395960 -0.00000022798944 -0.00000644727424 0.00000268243211 -0.00000084895093 0.00000210517566 -0.00000100902582 -0.00001023054301 -0.00005972050719 -0.00000266562780 -0.00000272159874 0.00001373032548 0.00000212939424 -0.00000154180856 -0.00000540786686 0.00000217123792 0.00000049266900 -0.00000704515402 0.00000019838448 0.00000200570245 -0.00000561295019 -0.00000998424532 PES reduced grad norm 8.26740541E-05 tang from rgeq is 0.00009017394951 0.00101335461754 -0.00139094838754 -0.00089495629657 -0.00300326392618 -0.00006344079170 -0.00030214607351 0.00139363190234 -0.00014260877895 0.00207342709875 -0.00003270895475 0.00158062374593 -0.00228125353136 0.00122372885971 0.00372157802865 0.01916949792412 -0.00422876221145 -0.00046683579614 -0.00337714536768 -0.15657330633487 -0.00049349694308 -0.00138347551425 0.11145140312991 -0.00161170311311 -0.00367110040181 -0.16588399443636 0.00035322822319 -0.00523558755095 -0.03307629259974 0.00007890705887 0.01351862885331 -0.15904980691567 -0.00058589504950 0.00712094863906 -0.04012227007918 -0.00037146192868 -0.00818976610084 -0.04392192354261 -0.00147573397290 0.00673169742744 -0.04160227816560 0.00086519463132 -0.00107516757180 0.12127409767844 -0.00025733087572 0.00030907844041 -0.01125902985797 0.00015362599765 0.00046912181957 -0.00152906986429 0.00047477185230 -0.00102237366507 -0.01605838903453 0.00015056059210 -0.00070459336763 -0.00096202183035 -0.00044316578226 0.00116363617622 test: rgeq*tang gives 1.63550151E-20 7.50352077E-19 5.82153172E-19 -1.68347798E-20 -1.18457558E-18 2.45623011E-20 6.72825402E-19 -8.66091189E-19 1.16228802E-18 -2.31303522E-18 2.74375147E-18 7.134135E-19 -7.99686452E-18 -1.79147468E-19 4.59515374E-20 1.16647025E-18 1.01074324E-17 -4.55100215E-18 1.23683751E-17 -7.09584911E-17 4.57990715E-18 -8.49912859E-18 2.42082281E-17 7.38496263E-18 -2.75766399E-17 -1.66330272E-17 -1.45776289E-17 -3.58215527E-19 2.45141261E-18 8.69116684E-18 1.32333016E-17 3.01636903E-17 4.1212388E-18 -4.34141443E-18 7.52472307E-18 4.85459728E-18 2.06210171E-18 2.64327219E-18 -7.07166632E-19 1.49013742E-17 5.73441305E-18 7.60635587E-19 -5.1828252E-17 -1.88092136E-17 7.04731412E-19 2.22668021E-17 -5.61244031E-18 -1.06895558E-18 -1.34847645E-18 2.10064171E-18 3.88438722E-18 -3.90058672E-18 3.36060322E-19 8.11457563E-19 -4.06575815E-19 1.00288701E-18 3.92006848E-18 tang * gmat * told -0.772636408 tcov is -0.00050506624533 -0.00210407438357 -0.00401885377929 -0.00167463507522 -0.00633864312822 0.02347930227351 0.16204386942170 -0.19815447416118 0.17199935408325 -0.31221963071709 0.48939023806500 -0.29120023782298 -1.09067514962220 -0.39179516320047 -0.18140686484321 1.73455364717478 0.84993865892242 -0.25797106595219 -3.53888903560991 -1.23583437308343 0.03128891419194 -0.18489711361773 0.84175012448106 0.12366443145215 -0.01254186369177 0.06678326955283 0.01056200028304 0.10303794055715 0.55054021923367 -0.04214798176875 1.19933943593282 -1.42342793535931 0.05674361435444 -0.03599677141983 -0.30552029908649 0.05911425163357 -0.11876166248644 0.12250372360105 -0.12938242658453 0.11229013550930 -0.08643819246550 -0.00380032084249 -1.26483956323421 3.59926299746614 -0.02289407498416 0.60085579161498 -1.46790430934594 -0.13752284256450 0.02738086176196 0.36511343761061 -0.03874759330520 -0.13194985419780 0.46020388992638 0.06938399277378 -0.17403006803358 0.23879070310907 0.60401155596525 -0.20864303956936 detK is 4.46984043E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 7 |rgnorm| 8.26740541E-05 pred-step length 0.351111 pred-step by tangent would be -0.00003166106559 -0.00035579995312 0.00048837727930 0.00031422900024 0.00105447900039 0.00002227475981 0.00010608681002 -0.00048931949086 0.00005007151099 -0.00072800306207 0.00001148447381 -0.00055497438406 0.00080097320865 -0.00042966466366 -0.00130668698322 -0.00673062158563 0.00148476492882 0.00016391118322 0.00118575288719 0.05497461016054 0.00017327220518 0.00048575347128 -0.03913181360435 0.00056588669175 0.00128896373318 0.05824369517054 -0.00012402231467 0.00183827238060 0.01161345017099 -0.00002770513635 -0.00474653929531 0.05584413675597 0.00020571419672 -0.00250024339761 0.01408737036977 0.00013042436924 0.00287551696543 0.01542147049697 0.00051814643096 -0.00236357301545 0.01460701748900 -0.00030377935220 0.00037750316130 -0.04258066970997 0.00009035170110 -0.00010852084029 0.00395316923246 -0.00005393977766 -0.00016471383119 0.00053687324912 -0.00016669761983 0.00035896663992 0.00563827703230 -0.00005286348005 0.00024739048190 0.00033777644688 0.00015560038098 -0.00040856546147 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0261531557 Ag is ... 0.00000373387330 0.00004172866596 -0.00005760781556 -0.00003740524396 -0.00012356910743 -0.00000263275431 -0.00001236472051 0.00005765833835 -0.00000587612661 0.00008584727543 -0.00000138455390 0.00006622868644 -0.00009352088418 0.00005069864987 0.00015476160724 0.00078851644279 -0.00018164833293 -0.00001985232498 -0.00013880147140 -0.00645325007433 -0.00002104324526 -0.00005594759633 0.00465918888395 -0.00006736686928 -0.00015111532510 -0.00683777546062 0.00001440452248 -0.00021833974440 -0.00136159250870 0.00000362115845 0.00055772270626 -0.00655383196639 -0.00002411866402 0.00029445262263 -0.00167483506754 -0.00001552067715 -0.00033859966328 -0.00183318417901 -0.00006093071167 0.00027852845396 -0.00173656369601 0.00003654940184 -0.00004614841699 0.00507019585008 -0.00001080121038 0.00001292023472 -0.00046989025442 0.00000639241985 0.00001956133221 -0.00006347980485 0.00001970651943 -0.00004266832838 -0.00067176274870 0.00000627012898 -0.00002921857312 -0.00003983967477 -0.00001833425385 0.00004846654028 tang*gmat*Ag -0.0415284591 pred-step length set to 0.351111 pred-step by Branin used -0.00003156851453 -0.00035280040066 0.00048705272372 0.00031624747049 0.00104473099274 0.00002225896163 0.00010453912800 -0.00048747987514 0.00004968047200 -0.00072580688777 0.00001170588992 -0.00055993899098 0.00079068440492 -0.00042863828924 -0.00130845201470 -0.00666661419835 0.00153576931270 0.00016784404791 0.00117351498307 0.05455983697535 0.00017791283737 0.00047301618562 -0.03939171472013 0.00056956190495 0.00127762405101 0.05781085656192 -0.00012178489743 0.00184598159418 0.01151175988000 -0.00003061555221 -0.00471533871775 0.05541021958408 0.00020391436284 -0.00248948776236 0.01416010958707 0.00013122157134 0.00286273462454 0.01549889262011 0.00051514657846 -0.00235485481984 0.01468200225628 -0.00030901164268 0.00039016775716 -0.04286662624677 0.00009132022947 -0.00010923579465 0.00397274789948 -0.00005404553999 -0.00016538381189 0.00053669821625 -0.00016661131605 0.00036074489813 0.00567950499872 -0.00005301161601 0.00024703220355 0.00033682968044 0.00015500931929 -0.00040976663018 along NT |Ag| = 0.0415288464 at node 7 ketten-point nach predictor phi & psi is { 166.42781, -114.748799 }, smallest SVD of gmat(i,j) is 0.00673535351 Product of SVD of gmat(i,i) is 1.83634335E-14 vector of singular values 2.6635147886 2.1667012805 1.6538907027 0.7967344104 0.3269036100 7.2451148712 5.3263082475 4.5273254262 4.1876429708 3.8085571095 3.7225432965 3.3971400645 3.1809297070 3.0679556054 2.9326203783 2.7940683285 2.7433328422 2.6724019312 2.3636417340 2.0693022542 1.8824089301 1.7175507597 1.5655577351 1.4312509138 1.1511285412 0.9356027973 0.8909685090 0.8808321546 0.7089166038 0.6575250158 0.6214265524 0.5574925965 0.5082838684 0.4702585191 0.4499814365 0.4129244351 0.4145119707 0.3108769329 0.2986191805 0.2647800230 0.2332728345 0.2554582759 0.2501136156 0.2482563432 0.1984679408 0.1959437956 0.1702815937 0.1622666167 0.1559051020 0.1155448567 0.0995411368 0.0851899229 0.0688628469 0.0546373419 0.0345265898 0.0266867925 0.0067353535 0.0115213007 8 1.08232648509644 1.50741555449663 109.14252081005500 1.23027619984604 120.68621158560835 1.08153880124849 108.61948893926787 -52.83315947602996 1.08082754800936 113.24696413031505 -174.05990356325290 1.35414021223310 115.53703718019881 -116.45349462614863 1.46643716716116 126.98603813684768 179.63197990941163 1.53138301070755 103.66166493619424 166.42780961547592 1.23422032691804 118.46681309061559 62.24961026975448 1.08489685376623 109.11899747483959 -81.37177753549788 0.99423401866439 117.88088435949534 11.83095276764517 1.52681753404142 113.95959421558010 40.18649931449760 1.07619678481790 109.99016098346723 -65.10146186271993 1.08443906336769 109.77231704437351 -184.55886394635903 1.08360075650665 111.75439251397951 53.86401042423643 1.34320944553988 118.57192987298134 -114.74879920957585 1.45509449736131 123.11996109103444 177.30003053283866 1.08229939773989 110.53005314904615 120.65672239658433 0.98985824219921 119.21687009500216 -0.29715398077028 1.07689548476265 108.67870060017093 0.96998108635678 1.08370379546801 110.49062354937011 smallest SVD of gmat(i,j) is 0.00673535351 Product of SVD of gmat(i,i) is 1.83634335E-14 vector of singular values 2.6635147886 2.1667012805 1.6538907027 0.7967344104 0.3269036100 7.2451148712 5.3263082475 4.5273254262 4.1876429708 3.8085571095 3.7225432965 3.3971400645 3.1809297070 3.0679556054 2.9326203783 2.7940683285 2.7433328422 2.6724019312 2.3636417340 2.0693022542 1.8824089301 1.7175507597 1.5655577351 1.4312509138 1.1511285412 0.9356027973 0.8909685090 0.8808321546 0.7089166038 0.6575250158 0.6214265524 0.5574925965 0.5082838684 0.4702585191 0.4499814365 0.4129244351 0.4145119707 0.3108769329 0.2986191805 0.2647800230 0.2332728345 0.2554582759 0.2501136156 0.2482563432 0.1984679408 0.1959437956 0.1702815937 0.1622666167 0.1559051020 0.1155448567 0.0995411368 0.0851899229 0.0688628469 0.0546373419 0.0345265898 0.0266867925 0.0067353535 0.0115213007 kette( 8) angstroem,degree in Vri2 1 ch2 1.08232649 2 cc3 1.50741555 3 cch3 109.142521 4 oc4 1.2302762 5 occ4 120.686212 6 hc5 1.0815388 7 hcc5 108.619489 8 dih5 -52.8331595 9 hc6 1.08082755 10 hcc6 113.246964 11 dih6 -174.059904 12 nc7 1.35414021 13 ncc7 115.537037 14 dih7 -116.453495 15 cn8 1.46643717 16 cnc8 126.986038 17 dih8 179.63198 18 cc9 1.53138301 19 ccn9 103.661665 20 dih9 166.42781 21 oc10 1.23422033 22 occ10 118.466813 23 dih10 62.2496103 24 hc11 1.08489685 25 hcn11 109.118997 26 dih11 -81.3717775 27 hn12 0.994234019 28 hnc12 117.880884 29 dih12 11.8309528 30 cc13 1.52681753 31 ccn13 113.959594 32 dih13 40.1864993 33 hc14 1.07619678 34 hcc14 109.990161 35 dih14 -65.1014619 36 hc15 1.08443906 37 hcc15 109.772317 38 dih15 -184.558864 39 hc16 1.08360076 40 hcc16 111.754393 41 dih16 53.8640104 42 nc17 1.34320945 43 ncc17 118.57193 44 dih17 -114.748799 45 cn18 1.4550945 46 cnc18 123.119961 47 dih18 177.300031 48 hc19 1.0822994 49 hcn19 110.530053 50 dih19 120.656722 51 hn20 0.989858242 52 hnc20 119.21687 53 dih20 -0.297153981 54 hc21 1.07689548 55 hcn21 108.678701 56 dih21 0.969981086 57 hc22 1.0837038 58 hcn22 110.490624 Energy -492.627893 at iter 3kete( 8) iterNT= 1 Diag of Hessian 0.37860220000000 0.33039300000000 0.25589130000000 0.81401100000000 0.64652780000000 0.38060950000000 0.25786750000000 0.20281630000000 0.37966490000000 0.27357920000000 0.19454140000000 0.52276230000000 0.69240120000000 0.13923450000000 0.37912080000000 0.56434110000000 0.06413400000000 0.31473600000000 0.53913560000000 0.43132180000000 0.79734590000000 0.67633040000000 0.16345660000000 0.36484030000000 0.31287560000000 0.26113020000000 0.53176380000000 0.34292950000000 0.05018770000000 0.31809350000000 0.52848680000000 0.41465090000000 0.39576100000000 0.27427600000000 0.21528600000000 0.37084010000000 0.26900820000000 0.21698770000000 0.37268850000000 0.26073950000000 0.21105080000000 0.55221010000000 0.74817260000000 0.14985660000000 0.38716030000000 0.43810070000000 0.05554510000000 0.37365890000000 0.29779150000000 0.21035770000000 0.54965560000000 0.31979420000000 0.04306690000000 0.39376610000000 0.29308050000000 0.21778520000000 0.37054670000000 0.29924900000000 eigenvalues of H -0.0022271981 0.00169174485 0.015000611 0.0258162241 0.0297313007 0.0576383522 0.0715835586 0.0763711781 0.0830708933 0.128139999 0.142105179 0.147824942 0.148867658 0.181941716 0.191250084 0.206903348 0.21359754 0.220946985 0.239413804 0.262201094 0.265798309 0.272277961 0.275916494 0.281705229 0.292599021 0.303995138 0.323332507 0.34532504 0.350326203 0.354950647 0.356868507 0.364761236 0.368484475 0.375286089 0.380940576 0.381722961 0.38461642 0.393368009 0.395607278 0.400778848 0.406683519 0.408829841 0.413465446 0.42970478 0.465927656 0.489284777 0.494449166 0.511673853 0.530045722 0.545506512 0.567768159 0.597447097 0.67516547 0.792689078 0.831733744 0.911295565 1.16286586 1.26515189 first 10 eigenvector componentes phi psi of H 1 -0.0580465873 -0.00488809747 2 0.666910419 0.0278137937 3 -0.325669406 0.0187217167 4 -0.059531532 -0.010156376 5 0.0878807663 0.00764965927 6 -0.0486730048 0.00700026767 7 -0.277863866 0.0112281139 8 0.00450100318 0.0125078642 9 -0.0973863756 -0.0209505733 10 -0.304784139 -0.00177621522 det of Hessian -4.22217115E-37 grad -0.00001690000000 0.00006970000000 0.00003760000000 -0.00015920000000 0.00040330000000 0.00005930000000 0.00016010000000 -0.00020880000000 0.00023780000000 -0.00032020000000 0.00069350000000 -0.00013580000000 -0.00032210000000 -0.00134430000000 -0.00043590000000 0.00135430000000 0.00143420000000 0.00005050000000 -0.00333020000000 -0.00124940000000 0.00017070000000 -0.00038580000000 0.00211500000000 0.00003510000000 -0.00060920000000 0.00017080000000 0.00010390000000 0.00039100000000 0.00013350000000 -0.00034560000000 0.00080370000000 -0.00324310000000 0.00027190000000 -0.00025490000000 -0.00018090000000 0.00003940000000 -0.00010320000000 0.00067340000000 -0.00033420000000 0.00020990000000 -0.00016670000000 0.00075150000000 -0.00303760000000 0.00560170000000 0.00010690000000 0.00196640000000 -0.00151160000000 -0.00008660000000 -0.00010530000000 0.00072130000000 0.00000060000000 -0.00000010000000 0.00086230000000 0.00014530000000 -0.00018000000000 0.00054630000000 0.00087100000000 -0.00012240000000 gradcont -0.00001049351780 0.00005963952339 -0.00008333077039 -0.00047074811844 0.00032434944834 0.00032058112557 -0.00023238461859 -0.00024713785783 -0.00012492184229 0.00010545602647 -0.00001080621000 -0.00036079144328 0.00024951914540 0.00026010025258 0.00003276056872 0.00079260030167 0.00079389131885 -0.00066579789005 0.00033192646280 -0.00073583247990 -0.00070094160501 0.00065080025381 -0.00019186630142 0.00068797445976 -0.00121873664389 -0.00103490007755 0.00067364593087 -0.00006044908393 -0.00170493658759 -0.00053334249947 0.00001317169481 -0.00211297763341 0.00033802217086 0.00040654930073 0.00103331502440 0.00008178151718 -0.00002447006526 0.00106538850444 -0.00017265887892 -0.00005641112518 0.00108729598991 0.00093225417870 -0.00079055315422 -0.00073891041680 -0.00005732213796 -0.00024389307206 -0.00008117659423 0.00008986867823 -0.00012654228188 0.00012717753070 -0.00012172949967 0.00017789092399 0.00034639820284 0.00026940035846 -0.00003905341087 0.00038962010944 -0.00024148774074 0.00014970986873 full gradient norm 0.00280378543 projector by dyadic product print rgeq leave out rgrad -0.00001034798165 0.00000576133815 0.00001274751660 -0.00003120971047 -0.00010075354977 -0.00000271824268 0.00000624053456 -0.00000851157693 0.00002000187271 -0.00001892012164 0.00000011571302 -0.00002882135553 -0.00025070559313 0.00001739015889 0.00004454369054 0.00043600073821 0.00009284369117 0.00000034316986 -0.00011010891163 -0.00002643188484 -0.00000530076884 -0.00000849411559 0.00004004356741 0.00001081234576 0.00002679764348 0.00000056048868 0.00000415116888 0.00001990723644 0.00002663432136 -0.00002895676826 0.00013087549474 -0.00004582801003 -0.00003593189671 0.00000853632409 0.00001238454139 0.00001002888325 -0.00005078385318 -0.00004607939456 0.00001350883599 -0.00001727429148 -0.00002221669875 -0.00006140213899 0.00000140685702 0.00021650574378 -0.00001397344201 0.00002112834444 -0.00006699291921 -0.00001249441312 -0.00001086056306 0.00001277829131 -0.00001657080672 -0.00001704487505 0.00001211913590 -0.00000019999375 0.00001192895138 0.00002326819017 0.00003832884012 PES reduced grad norm 0.000616374417 tang from rgeq is 0.00005682975702 0.00077332429370 -0.00099849487692 -0.00118471413351 -0.00191737863747 -0.00005412457924 -0.00021953632663 0.00109743742199 -0.00007256522881 0.00168216283112 0.00014338433771 0.00212656789214 -0.00153963921607 0.00096433901065 0.00420145066320 0.01239580788873 -0.00697355548869 -0.00065798953154 -0.00375928908593 -0.10481198421060 -0.00087083796042 -0.00081956762734 0.13690615418699 -0.00192905859552 -0.00143973687578 -0.11225941540246 0.00011472587568 -0.00633326527960 -0.01738204951024 0.00007972736887 0.00962121058481 -0.10467543025187 -0.00062437180857 0.00615577311450 -0.05226795925603 -0.00043838110359 -0.00654299961478 -0.05792558729234 -0.00074183010370 0.00484185772948 -0.05491951578884 0.00132122330973 -0.00183802091039 0.15038936121512 -0.00033244856907 0.00058773747469 -0.01463502009827 0.00018209876185 0.00041129909641 -0.00123982729990 0.00044512544393 -0.00115621449986 -0.02141802907027 0.00020389669011 -0.00058710225876 -0.00065636314378 -0.00037855576528 0.00120767347421 test: rgeq*tang gives -2.41953638E-19 1.06024702E-19 -1.44564701E-19 1.40925107E-19 1.3021014E-18 -1.39823302E-19 1.39013989E-18 2.00111534E-20 7.30301219E-20 6.56503474E-19 1.73535875E-19 -4.42680594E-19 -2.24893865E-18 -5.74669503E-18 2.45639555E-19 -6.47884913E-18 3.10585806E-18 7.31264719E-18 -9.1394855E-18 -1.94487235E-17 -1.38405184E-18 -8.32633387E-19 -2.13202957E-17 -1.95876369E-20 -7.88397091E-18 -3.00155125E-17 7.35700393E-18 2.15961638E-18 6.37134212E-19 3.72319288E-18 3.13529245E-17 -4.92041439E-18 1.7746399E-18 -1.52211821E-18 -5.52000784E-19 2.43638439E-18 -2.58294756E-18 7.20740335E-18 -1.56065821E-19 -3.49430207E-18 -4.52749698E-18 8.40256684E-19 6.81353303E-18 3.32545135E-17 -1.30104261E-18 -1.16043514E-18 9.63923494E-19 -1.64663205E-18 5.94278316E-18 -3.65918233E-18 -4.99431802E-19 1.44673227E-18 5.19866471E-18 2.71050543E-20 1.51110678E-18 1.80248611E-18 5.18384164E-19 tang * gmat * told -0.985805444 tcov is -0.00036114187634 -0.00147099596859 -0.00277365944166 -0.00143113561213 -0.00428602907593 0.04035545950074 0.09884637516131 -0.25331053680650 0.16072829016510 -0.27145977192762 0.47056541395180 -0.30979942533504 -1.12981163698224 -0.28233724467538 -0.17698868866407 1.76080911378401 1.12503524294442 -0.25442964755984 -3.41023424910769 -0.89950577170251 0.03588857095480 -0.21520671960870 0.97627255665815 0.12653455741902 -0.06237610272903 0.09472568299080 0.00624801259720 0.10370904008820 0.40394234564376 -0.05037448472787 1.24583344678318 -1.37097468216424 0.05193984327676 -0.02832395964884 -0.31117795416801 0.06360787980410 -0.12768572632877 0.11114636024201 -0.13017295942618 0.09892913820153 -0.07323935893741 -0.02939308108626 -1.12434656589596 3.87540628720821 -0.01847372306412 0.54665164345032 -1.40047988923431 -0.14573219490015 0.02982442580113 0.39578172755377 -0.04919381776943 -0.13313520150667 0.52318252550462 0.08750869780757 -0.19420841840943 0.31066980328383 0.63175552787896 -0.21092173149244 detK is 8.31761903E-35 dstep by linsolve dstep norm Chartesian whould be 0.00262796091 dstep norm by gmat whould be 0.00926483823 dstep is 0.00002159637203 -0.00006537850114 -0.00005514152245 0.00005223701188 -0.00015518057982 0.00001704211984 -0.00007687552743 0.00013549784968 -0.00002694671581 0.00008743767326 0.00018195868537 0.00008059752888 0.00035650329795 -0.00011260279238 0.00002941745175 -0.00062395228421 -0.00019995026474 0.00000798611979 0.00005720043755 -0.00060030582237 -0.00003410082127 0.00017563113897 0.00042069053775 -0.00002533605473 -0.00027445752616 -0.00067651077589 -0.00001489322312 0.00031658213741 -0.00067049980343 0.00005327888377 0.00018606540920 -0.00084018813489 0.00007036731657 -0.00013489523046 0.00081291575353 -0.00001448360432 0.00000205860178 0.00116378300269 -0.00008124327907 0.00028009300830 0.00091978816770 0.00017613903761 -0.00025813180065 0.00004902466024 0.00000968694719 0.00009278712126 0.00055236562406 0.00003291347805 -0.00001222771953 -0.00000232564785 0.00002562295055 -0.00002640264742 0.00062494106348 0.00002814778428 -0.00007664882624 0.00003878199053 -0.00002138991626 0.00021001033481 dstep phi & psi is -0.00060030582237 0.00004902466024 point nach dstep addition in Bohr/radian 2.04532277653023 2.84853793579922 1.90484118578341 2.32493793288528 2.10621655703084 2.04382971513533 1.89569082361104 -0.92197708209526 2.04244165211374 1.97661981432423 -3.03773643066438 2.55903541598484 2.01685819447096 -2.03260949372773 2.77119478199082 2.21570050009841 3.13496951674463 2.89390324065131 1.80929454765828 2.90411291634899 2.33230491700825 2.06781155789827 1.08688133941212 2.05013313822512 1.90421131013232 -1.42088193596926 1.87881560730419 2.05772612343585 0.20581857804037 2.88532103058522 1.98915618330046 0.70054653432034 2.03378808963062 1.91955554385902 -1.13542193281076 2.04927889196891 1.91589040372802 -3.21999603164925 2.04762796149558 1.95076218083419 0.94102411111678 2.53847479659801 2.06921242889582 -2.00269531874273 2.74974050632153 2.14894146644136 3.09502163833768 2.04528290593727 1.92910110719203 2.10585472852459 1.87058710216906 2.08070048831466 -0.00456137424620 2.03506622198961 1.89672448874256 0.01696814549838 2.04788253032749 1.92863516891461 ketten-point nach dstep addition phi & psi { 166.393415, -114.74599 }, Nr j in vri2 is = 8 hypo |dstep| 0.00926483823 rg 0.000616374417 smallest SVD of gmat(i,j) is 0.00673737921 Product of SVD of gmat(i,i) is 1.83443149E-14 vector of singular values 2.6633803780 2.1667181597 1.6540163370 0.7966795547 0.3268896806 7.2424542536 5.3255979612 4.5266700164 4.1882721570 3.8085668579 3.7224602583 3.3972419685 3.1809744736 3.0678589838 2.9325371215 2.7941103838 2.7432970906 2.6722625415 2.3635919070 2.0692594318 1.8824340084 1.7174348717 1.5653409111 1.4312705271 1.1511423715 0.9355953652 0.8910365295 0.8808609063 0.7088662951 0.6575348109 0.6214870407 0.5574877970 0.5083157029 0.4702346191 0.4499990576 0.4129230888 0.4144770611 0.3109081954 0.2986368399 0.2647941532 0.2332572359 0.2554636710 0.2501198156 0.2482637194 0.1984831004 0.1959421931 0.1702580948 0.1622130718 0.1558813450 0.1155487020 0.0995533960 0.0851870865 0.0688894375 0.0546563554 0.0345097880 0.0266714109 0.0067373792 0.0115208956 8 1.08233791340130 1.50738095769298 109.13936143351793 1.23030384247491 120.67732039325342 1.08154781954753 108.61508429596404 -52.82539602105019 1.08081328842525 113.25197394000220 -174.04947809845490 1.35418286259726 115.55746331471209 -116.45994629096357 1.46645273420207 126.95028830406798 179.62052360304085 1.53138723677902 103.66494227987755 166.39341462517035 1.23420228154537 118.47687601370775 62.27371406223531 1.08488344650703 109.10327221681302 -81.41053874805193 0.99422613751222 117.89902317997894 11.79253595844676 1.52684572800501 113.97025497832320 40.13836007999868 1.07623402158828 109.98243205602570 -65.05488522058214 1.08443139897640 109.77243499356817 -184.49218409151939 1.08355776442630 111.77044066135039 53.91671040470002 1.34330265427966 118.55714001013170 -114.74599030343026 1.45509962347164 123.12527740151722 177.33167875209068 1.08231681479776 110.52935255231873 120.65658914677692 0.98987180127710 119.21535733472554 -0.26134749511120 1.07691037992465 108.67430894588873 0.97220313075240 1.08369247641480 110.50265625530216 smallest SVD of gmat(i,j) is 0.00673737921 Product of SVD of gmat(i,i) is 1.83443149E-14 vector of singular values 2.6633803780 2.1667181597 1.6540163370 0.7966795547 0.3268896806 7.2424542536 5.3255979612 4.5266700164 4.1882721570 3.8085668579 3.7224602583 3.3972419685 3.1809744736 3.0678589838 2.9325371215 2.7941103838 2.7432970906 2.6722625415 2.3635919070 2.0692594318 1.8824340084 1.7174348717 1.5653409111 1.4312705271 1.1511423715 0.9355953652 0.8910365295 0.8808609063 0.7088662951 0.6575348109 0.6214870407 0.5574877970 0.5083157029 0.4702346191 0.4499990576 0.4129230888 0.4144770611 0.3109081954 0.2986368399 0.2647941532 0.2332572359 0.2554636710 0.2501198156 0.2482637194 0.1984831004 0.1959421931 0.1702580948 0.1622130718 0.1558813450 0.1155487020 0.0995533960 0.0851870865 0.0688894375 0.0546563554 0.0345097880 0.0266714109 0.0067373792 0.0115208956 kette( 8) angstroem,degree in Vri2 1 ch2 1.08233791 2 cc3 1.50738096 3 cch3 109.139361 4 oc4 1.23030384 5 occ4 120.67732 6 hc5 1.08154782 7 hcc5 108.615084 8 dih5 -52.825396 9 hc6 1.08081329 10 hcc6 113.251974 11 dih6 -174.049478 12 nc7 1.35418286 13 ncc7 115.557463 14 dih7 -116.459946 15 cn8 1.46645273 16 cnc8 126.950288 17 dih8 179.620524 18 cc9 1.53138724 19 ccn9 103.664942 20 dih9 166.393415 21 oc10 1.23420228 22 occ10 118.476876 23 dih10 62.2737141 24 hc11 1.08488345 25 hcn11 109.103272 26 dih11 -81.4105387 27 hn12 0.994226138 28 hnc12 117.899023 29 dih12 11.792536 30 cc13 1.52684573 31 ccn13 113.970255 32 dih13 40.1383601 33 hc14 1.07623402 34 hcc14 109.982432 35 dih14 -65.0548852 36 hc15 1.0844314 37 hcc15 109.772435 38 dih15 -184.492184 39 hc16 1.08355776 40 hcc16 111.770441 41 dih16 53.9167104 42 nc17 1.34330265 43 ncc17 118.55714 44 dih17 -114.74599 45 cn18 1.45509962 46 cnc18 123.125277 47 dih18 177.331679 48 hc19 1.08231681 49 hcn19 110.529353 50 dih19 120.656589 51 hn20 0.989871801 52 hnc20 119.215357 53 dih20 -0.261347495 54 hc21 1.07691038 55 hcn21 108.674309 56 dih21 0.972203131 57 hc22 1.08369248 58 hcn22 110.502656 Energy -492.627888 at iter 3kete( 8) iterNT= 2 Diag of Hessian 0.37857800000000 0.33042990000000 0.25591560000000 0.81386100000000 0.64724400000000 0.38058850000000 0.25789960000000 0.20284770000000 0.37969800000000 0.27350420000000 0.19450050000000 0.52266520000000 0.69262000000000 0.13929000000000 0.37920900000000 0.56625630000000 0.06402120000000 0.31472890000000 0.53879600000000 0.43155330000000 0.79741040000000 0.67604490000000 0.16338940000000 0.36486550000000 0.31292930000000 0.26115910000000 0.53180310000000 0.34270820000000 0.05011760000000 0.31802790000000 0.52946760000000 0.41484860000000 0.39568660000000 0.27443270000000 0.21542800000000 0.37085760000000 0.26900060000000 0.21695230000000 0.37277780000000 0.26065090000000 0.21093050000000 0.55189460000000 0.74847310000000 0.14993090000000 0.38713660000000 0.43800880000000 0.05551490000000 0.37361820000000 0.29781830000000 0.21038250000000 0.54961160000000 0.31983000000000 0.04308190000000 0.39372900000000 0.29311330000000 0.21780300000000 0.37057110000000 0.29919800000000 eigenvalues of H -0.00221894648 0.00170646772 0.0149983894 0.0258022487 0.02972734 0.0576022891 0.0714441027 0.0763531287 0.083080188 0.128179066 0.14208293 0.147812203 0.148869176 0.181933071 0.191242076 0.206892138 0.213600532 0.220868203 0.239457235 0.262228526 0.265802467 0.272296122 0.275954272 0.281668342 0.292641594 0.304056317 0.323336933 0.345335229 0.350349692 0.354937198 0.356863421 0.364765364 0.368521862 0.375305193 0.380914828 0.381709027 0.384629729 0.393351915 0.395592885 0.400778304 0.406683488 0.408826065 0.413469519 0.429705835 0.465824297 0.489142344 0.494414545 0.511602218 0.530077068 0.545456409 0.567820031 0.597354068 0.67583949 0.792689743 0.831705678 0.911348473 1.16429855 1.26668242 first 10 eigenvector componentes phi psi of H 1 -0.0579982436 -0.00491941707 2 0.665785741 0.0280605995 3 -0.325347415 0.018901802 4 -0.0594199963 -0.0104019318 5 0.0874864507 0.00755908756 6 -0.0486402949 0.00698133561 7 -0.277514439 0.0113514735 8 0.00455327847 0.0125777981 9 -0.0972347237 -0.0210767155 10 -0.30457801 -0.00172008801 det of Hessian -4.24103109E-37 grad -0.00000660000000 0.00006560000000 0.00002590000000 -0.00013180000000 0.00052330000000 0.00006430000000 0.00015920000000 -0.00020770000000 0.00022520000000 -0.00031270000000 0.00071870000000 -0.00011050000000 -0.00007140000000 -0.00141080000000 -0.00049840000000 0.00094600000000 0.00139110000000 0.00005200000000 -0.00333460000000 -0.00127020000000 0.00018290000000 -0.00039110000000 0.00214870000000 0.00002520000000 -0.00065900000000 0.00017650000000 0.00010330000000 0.00038450000000 0.00011060000000 -0.00032810000000 0.00069710000000 -0.00331410000000 0.00031910000000 -0.00027280000000 -0.00020060000000 0.00003080000000 -0.00005440000000 0.00074550000000 -0.00036030000000 0.00023570000000 -0.00014920000000 0.00084280000000 -0.00315160000000 0.00558120000000 0.00012500000000 0.00201750000000 -0.00149620000000 -0.00007660000000 -0.00009800000000 0.00073420000000 0.00001820000000 0.00001720000000 0.00088090000000 0.00015090000000 -0.00019870000000 0.00054180000000 0.00086250000000 -0.00007330000000 gradcont 0.00003278305951 -0.00000493663702 -0.00011099976706 -0.00045164037355 0.00041349216276 0.00034489677826 -0.00024185397466 -0.00029896337257 -0.00010696009267 0.00007812425893 0.00001332714752 -0.00026902970024 0.00023732236942 0.00028573861031 0.00001578449656 0.00068321705215 0.00080486419706 -0.00062733313951 0.00021437831120 -0.00073343914289 -0.00078285930530 0.00073759615456 -0.00019288337213 0.00068263927527 -0.00125377781740 -0.00114607507318 0.00055177564135 -0.00007384781444 -0.00177905095083 -0.00061437424021 0.00008110988953 -0.00210308545299 0.00045433580715 0.00036179940088 0.00093569095535 0.00009594375830 -0.00001326394895 0.00109489324548 -0.00027593608278 0.00000704343839 0.00101684089035 0.00107671728303 -0.00086888736063 -0.00085380485358 -0.00006174815300 -0.00026873855495 -0.00008005670038 0.00009980137159 -0.00014356647404 0.00016554926428 -0.00013812964628 0.00019333897936 0.00045526007368 0.00031393061831 -0.00004915568383 0.00047078288546 -0.00027599574542 0.00018777185034 full gradient norm 0.0028904356 projector by dyadic product print rgeq leave out rgrad 0.00000019266266 -0.00000068701837 0.00000013472784 0.00000089115162 0.00000073343467 0.00000000393448 -0.00000031045764 -0.00000005532938 -0.00000059747601 -0.00000035463251 -0.00000015109323 0.00000040778516 0.00000261660002 0.00000090268454 -0.00000031044322 -0.00000602680626 0.00000047799268 0.00000000099619 0.00000375946764 -0.00000231438005 0.00000043502717 0.00000006367732 -0.00000246599550 0.00000002030221 0.00000035673751 0.00000000788571 -0.00000011243325 -0.00000022235928 -0.00000019067028 0.00000017299028 -0.00000043618626 0.00000060226320 -0.00000003803015 0.00000031188488 -0.00000021645153 0.00000035013290 -0.00000005869872 -0.00000040462899 0.00000017958047 0.00000018198950 0.00000058992314 0.00000004137067 -0.00000097567450 -0.00000178313215 -0.00000031291459 0.00000078187922 0.00000146500166 0.00000022735698 -0.00000009196580 -0.00000034448627 0.00000039853924 -0.00000036723102 -0.00000050653757 0.00000005604300 0.00000027816999 -0.00000044186407 -0.00000075373219 PES reduced grad norm 9.10621694E-06 tang from rgeq is 0.00006230407393 0.00079359471818 -0.00104593915297 -0.00117615375098 -0.00199720424432 -0.00005575624222 -0.00020887182735 0.00112466955232 -0.00007885112165 0.00171301705258 0.00012172656367 0.00210563683690 -0.00162245728882 0.00102010134157 0.00419859657273 0.01284598716788 -0.00728688479703 -0.00063392520735 -0.00384443862489 -0.10745885944570 -0.00083834893042 -0.00092031461284 0.13565211823494 -0.00190309529239 -0.00150714646970 -0.11505535165699 0.00013299595572 -0.00634032522515 -0.01824424726773 0.00005787882479 0.00987652645870 -0.10743727897091 -0.00063695740343 0.00625379576344 -0.05199260204101 -0.00044157092785 -0.00662599327070 -0.05767598127373 -0.00076407900000 0.00491163728890 -0.05466996898000 0.00128320565423 -0.00171468876869 0.14891345703023 -0.00031830382999 0.00056833174190 -0.01442704970161 0.00018105229661 0.00040949821296 -0.00126270519706 0.00044759193737 -0.00113278774022 -0.02113238510544 0.00020016717892 -0.00059779705230 -0.00068225577048 -0.00038381846638 0.00120285671226 test: rgeq*tang gives 1.1240061E-19 4.67284254E-19 6.00367689E-19 -8.08810586E-19 4.06787573E-18 2.5614144E-19 1.70365457E-18 2.05670188E-19 -2.03923182E-19 -8.24427755E-19 3.1583741E-19 2.93973372E-19 1.18292122E-18 -3.85421167E-18 -7.51106466E-19 -1.70137155E-18 3.4874464E-18 -3.40750767E-18 -1.03270257E-17 1.71143007E-18 -9.73918483E-18 -2.12181753E-18 -1.69369002E-17 6.85419061E-18 -8.9544088E-18 1.14885196E-17 1.01969003E-17 -9.14501768E-18 5.57089599E-19 -1.54885268E-18 5.57718256E-18 -4.09201617E-18 1.96125185E-18 -1.1986575E-18 -7.58189779E-18 1.61928877E-18 4.86726307E-19 -8.53978617E-18 -2.11959407E-18 2.06940737E-18 4.91469692E-18 3.12893971E-18 -7.18283939E-18 2.49146271E-17 -1.08420217E-19 9.59349516E-18 -3.16620916E-18 -2.02610281E-18 -2.16840434E-19 4.87890978E-19 2.03711424E-19 -3.71423947E-18 5.83055129E-18 3.1340219E-19 -5.75982404E-19 5.42101086E-19 -7.92822839E-19 tang * gmat * told -0.988066783 tcov is -0.00037648006685 -0.00152996017099 -0.00289778185127 -0.00145885267699 -0.00445305103203 0.03917321117713 0.10329556758614 -0.25046147153624 0.16176125790844 -0.27484515823961 0.47187479468335 -0.31000238758137 -1.13430811106823 -0.28767870139229 -0.17669412646666 1.76930642296291 1.10835542977830 -0.25424365611557 -3.41737078620749 -0.91937623739047 0.03569303549643 -0.21485290566204 0.96965612705246 0.12661475569106 -0.06034408725092 0.09354554557234 0.00631078695362 0.10356267371387 0.41238694640507 -0.05015948737993 1.24639144013182 -1.37684216084428 0.05211404440788 -0.02836185229386 -0.31241610161841 0.06369655223511 -0.12792760185114 0.11069212697025 -0.13039658492040 0.09972938374938 -0.07440046764307 -0.02796177834989 -1.12833216248773 3.86306699483436 -0.01848245707594 0.55025262879154 -1.40727037663355 -0.14514248973238 0.02956121291801 0.39317678521515 -0.04879196947275 -0.13311798698217 0.51925651494660 0.08684733725475 -0.19359526501586 0.30758710538055 0.63287803925890 -0.21223306394343 detK is 8.36555446E-35 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 8 |rgnorm| 9.10621694E-06 pred-step length 0.351111 pred-step by tangent would be -0.00002187564570 -0.00027863983509 0.00036724074194 0.00041296051966 0.00070124037943 0.00001957662996 0.00007333719617 -0.00039488385118 0.00002768549617 -0.00060145913035 -0.00004273953550 -0.00073931225544 0.00056966260113 -0.00035816880214 -0.00147417344125 -0.00451036740050 0.00255850540797 0.00022257811348 0.00134982469002 0.03772998759884 0.00029435353131 0.00032313258403 -0.04762895088559 0.00066819769121 0.00052917570412 0.04039719957564 -0.00004669634301 0.00222615793013 0.00640575590242 -0.00002032189205 -0.00346775708144 0.03772241045675 0.00022364275088 -0.00219577648430 0.01825517449522 0.00015504041005 0.00232645912327 0.02025067146100 0.00026827654177 -0.00172452988014 0.01919522747854 -0.00045054762046 0.00060204608826 -0.05228515281134 0.00011175997605 -0.00019954752623 0.00506549584778 -0.00006356945291 -0.00014377932705 0.00044334968445 -0.00015715445272 0.00039773423626 0.00741981286676 -0.00007028089836 0.00020989312083 0.00023954750583 0.00013476288555 -0.00042233622310 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0352331079 Ag is ... 0.00000481939930 0.00006143317127 -0.00008098090811 -0.00009108996111 -0.00015449094644 -0.00000431840789 -0.00001613440370 0.00008705744734 -0.00000608921067 0.00013261213752 0.00000940066390 0.00016305458901 -0.00012555962808 0.00007893551484 0.00032507617824 0.00099402235596 -0.00056507111851 -0.00004912970886 -0.00029753848484 -0.00831526719925 -0.00006495158983 -0.00007114218665 0.01050464368811 -0.00014737424519 -0.00011660866280 -0.00890323643845 0.00001027719858 -0.00049102421993 -0.00141160232689 0.00000449264684 0.00076430076688 -0.00831347565757 -0.00004928200187 0.00048402423550 -0.00402580725841 -0.00003420200432 -0.00051282815324 -0.00446584204081 -0.00005913528354 0.00038017565202 -0.00423315903392 0.00009939230987 -0.00013286690281 0.01153151566883 -0.00002464119076 0.00004398365160 -0.00111724114676 0.00001401473503 0.00003171173506 -0.00009774210835 0.00003464836965 -0.00008769927969 -0.00163641738819 0.00001549593423 -0.00004628118863 -0.00005279835254 -0.00002970336335 0.00009311665290 tang*gmat*Ag -0.0774212459 pred-step length set to 0.351111 pred-step by Branin used -0.00002185632716 -0.00027860391014 0.00036725432171 0.00041309961402 0.00070062770435 0.00001958429457 0.00007317069696 -0.00039481187010 0.00002761501428 -0.00060140571093 -0.00004263269607 -0.00073946444767 0.00056942206649 -0.00035797831414 -0.00147424416603 -0.00450796384750 0.00256263871556 0.00022280681119 0.00134935871902 0.03771034292306 0.00029456019476 0.00032263500263 -0.04763932490334 0.00066835294538 0.00052882878643 0.04037682628518 -0.00004660784478 0.00222683063253 0.00640171945680 -0.00002037448091 -0.00346615969456 0.03770221815091 0.00022349747109 -0.00219508519285 0.01825732939410 0.00015510858290 0.00232571305959 0.02025291921037 0.00026818282177 -0.00172412429630 0.01919768481176 -0.00045075137086 0.00060256109011 -0.05229626419382 0.00011174959640 -0.00019946906639 0.00506677004629 -0.00006355784500 -0.00014381503024 0.00044326758669 -0.00015713288221 0.00039772262660 0.00742127214860 -0.00007027519138 0.00020988856430 0.00023944437769 0.00013470691814 -0.00042229080901 along NT |Ag| = 0.0774212472 at node 8 ketten-point nach predictor phi & psi is { 168.554058, -117.742346 }, smallest SVD of gmat(i,j) is 0.00668309542 Product of SVD of gmat(i,i) is 1.72126079E-14 vector of singular values 2.6640158301 2.1667089906 1.6533662282 0.7969182449 0.3269508491 7.1960008351 5.3258839689 4.5463244022 4.1836489611 3.8055649016 3.7219444795 3.3957068991 3.1829524445 3.0706803147 2.9369229776 2.7926698777 2.7400633615 2.6686907426 2.3642363572 2.0688396719 1.8818739073 1.7152666327 1.5719706813 1.4253242808 1.1518401223 0.9387103416 0.8916232865 0.8801063776 0.7105130285 0.6576767536 0.6191925630 0.5569595133 0.5090053301 0.4703350490 0.4501478115 0.4146995653 0.4124293968 0.3107912064 0.2989000931 0.2645122337 0.2328162505 0.2551760853 0.2504747666 0.2484055652 0.1980880016 0.1957744567 0.1698752848 0.1631794772 0.1512108214 0.1140493426 0.0995848960 0.0842179620 0.0679491415 0.0547494852 0.0345849521 0.0268154315 0.0066830954 0.0116020199 9 1.08232634753414 1.50723352689221 109.16040355632259 1.23052244531814 120.71746340403386 1.08155818310714 108.61927666811637 -52.84801707508388 1.08082790165759 113.21751593072386 -174.05192077202815 1.35379155496772 115.59008879613646 -116.48045693767979 1.46567259799432 126.69200099940818 179.76735198699674 1.53150514103447 103.74225484012526 168.55405813538999 1.23435815604607 118.49536163782483 59.54418178527728 1.08523712356017 109.13357187459528 -79.09711699385750 0.99420147370950 118.02661117790180 12.15932746778931 1.52683494629690 113.77165865516793 42.29853807506108 1.07635229132511 109.85666293782951 -64.00881729301679 1.08451347888178 109.90568853727318 -183.33177728895660 1.08369968062606 111.67165561505099 55.01665672935705 1.34306412699008 118.59166421776105 -117.74234554924787 1.45515875879560 123.11384866578122 177.62198329375528 1.08228318144359 110.52111255799176 120.68198650888591 0.98978865015894 119.23814516282312 0.16386008091550 1.07687319190480 108.68633467488409 0.98592228312862 1.08376376022701 110.47846077403157 smallest SVD of gmat(i,j) is 0.00668309542 Product of SVD of gmat(i,i) is 1.72126079E-14 vector of singular values 2.6640158301 2.1667089906 1.6533662282 0.7969182449 0.3269508491 7.1960008351 5.3258839689 4.5463244022 4.1836489611 3.8055649016 3.7219444795 3.3957068991 3.1829524445 3.0706803147 2.9369229776 2.7926698777 2.7400633615 2.6686907426 2.3642363572 2.0688396719 1.8818739073 1.7152666327 1.5719706813 1.4253242808 1.1518401223 0.9387103416 0.8916232865 0.8801063776 0.7105130285 0.6576767536 0.6191925630 0.5569595133 0.5090053301 0.4703350490 0.4501478115 0.4146995653 0.4124293968 0.3107912064 0.2989000931 0.2645122337 0.2328162505 0.2551760853 0.2504747666 0.2484055652 0.1980880016 0.1957744567 0.1698752848 0.1631794772 0.1512108214 0.1140493426 0.0995848960 0.0842179620 0.0679491415 0.0547494852 0.0345849521 0.0268154315 0.0066830954 0.0116020199 kette( 9) angstroem,degree in Vri2 1 ch2 1.08232635 2 cc3 1.50723353 3 cch3 109.160404 4 oc4 1.23052245 5 occ4 120.717463 6 hc5 1.08155818 7 hcc5 108.619277 8 dih5 -52.8480171 9 hc6 1.0808279 10 hcc6 113.217516 11 dih6 -174.051921 12 nc7 1.35379155 13 ncc7 115.590089 14 dih7 -116.480457 15 cn8 1.4656726 16 cnc8 126.692001 17 dih8 179.767352 18 cc9 1.53150514 19 ccn9 103.742255 20 dih9 168.554058 21 oc10 1.23435816 22 occ10 118.495362 23 dih10 59.5441818 24 hc11 1.08523712 25 hcn11 109.133572 26 dih11 -79.097117 27 hn12 0.994201474 28 hnc12 118.026611 29 dih12 12.1593275 30 cc13 1.52683495 31 ccn13 113.771659 32 dih13 42.2985381 33 hc14 1.07635229 34 hcc14 109.856663 35 dih14 -64.0088173 36 hc15 1.08451348 37 hcc15 109.905689 38 dih15 -183.331777 39 hc16 1.08369968 40 hcc16 111.671656 41 dih16 55.0166567 42 nc17 1.34306413 43 ncc17 118.591664 44 dih17 -117.742346 45 cn18 1.45515876 46 cnc18 123.113849 47 dih18 177.621983 48 hc19 1.08228318 49 hcn19 110.521113 50 dih19 120.681987 51 hn20 0.98978865 52 hnc20 119.238145 53 dih20 0.163860081 54 hc21 1.07687319 55 hcn21 108.686335 56 dih21 0.985922283 57 hc22 1.08376376 58 hcn22 110.478461 Energy -492.628462 at iter 3kete( 9) iterNT= 1 Diag of Hessian 0.37859800000000 0.33063670000000 0.25587210000000 0.81306440000000 0.64613140000000 0.38055640000000 0.25786160000000 0.20282140000000 0.37968330000000 0.27351350000000 0.19468060000000 0.52372650000000 0.69095240000000 0.14070510000000 0.38049450000000 0.56154990000000 0.06602480000000 0.31531100000000 0.55435530000000 0.42763490000000 0.79620940000000 0.68055390000000 0.16463030000000 0.36413330000000 0.31222390000000 0.25987760000000 0.53198450000000 0.34272720000000 0.04995680000000 0.31806760000000 0.52938770000000 0.41645740000000 0.39545640000000 0.27417470000000 0.21730440000000 0.37060920000000 0.26805130000000 0.21703620000000 0.37248890000000 0.26073330000000 0.21126060000000 0.55265220000000 0.75201800000000 0.15026980000000 0.38705710000000 0.43860780000000 0.05580120000000 0.37370370000000 0.29778800000000 0.21038130000000 0.54992570000000 0.31993200000000 0.04327160000000 0.39383590000000 0.29304890000000 0.21773060000000 0.37043240000000 0.29938180000000 eigenvalues of H -0.00174044605 0.00237298235 0.0154461701 0.0259532115 0.0299694098 0.0580335994 0.0719263283 0.0763526862 0.0830751749 0.128804793 0.142267968 0.148163935 0.148994502 0.181986254 0.191677647 0.207127656 0.213662903 0.220769839 0.238967046 0.262494226 0.265941783 0.272884521 0.275947051 0.281570261 0.29147234 0.305041192 0.324917545 0.346684982 0.350468547 0.354963477 0.356907186 0.365682769 0.368736549 0.37521656 0.380970782 0.381686673 0.384842457 0.393398261 0.395634831 0.400505288 0.406702407 0.409160699 0.4135219 0.430146251 0.466259228 0.489446343 0.49454441 0.512383418 0.530555522 0.545648012 0.565565811 0.59792465 0.675736511 0.794749947 0.830246711 0.91854239 1.16159559 1.27082765 first 10 eigenvector componentes phi psi of H 1 -0.0599811695 0.00457877612 2 0.683622787 -0.0263268443 3 -0.336040047 -0.0184279368 4 -0.0616890155 0.0110742919 5 0.092051461 -0.00629229633 6 -0.0503623256 -0.00794608855 7 -0.29173311 -0.0105281125 8 0.00265253035 -0.0132671619 9 -0.1002231 0.0208159378 10 -0.309235665 0.00378481302 det of Hessian -5.09367864E-37 grad -0.00001410000000 0.00006580000000 0.00003370000000 -0.00015570000000 0.00049430000000 0.00006460000000 0.00016480000000 -0.00021950000000 0.00024290000000 -0.00033640000000 0.00073670000000 -0.00013670000000 -0.00021520000000 -0.00143290000000 -0.00048260000000 0.00117860000000 0.00150980000000 0.00006870000000 -0.00349810000000 -0.00126500000000 0.00016740000000 -0.00041310000000 0.00221510000000 0.00002910000000 -0.00066740000000 0.00018570000000 0.00010690000000 0.00039520000000 0.00012950000000 -0.00037270000000 0.00074490000000 -0.00349450000000 0.00030790000000 -0.00028260000000 -0.00019700000000 0.00004020000000 -0.00009890000000 0.00074490000000 -0.00036150000000 0.00022000000000 -0.00017270000000 0.00077880000000 -0.00307820000000 0.00592630000000 0.00011480000000 0.00203510000000 -0.00159170000000 -0.00009430000000 -0.00010470000000 0.00075720000000 -0.00000740000000 0.00000280000000 0.00090720000000 0.00014920000000 -0.00019000000000 0.00057710000000 0.00092290000000 -0.00012630000000 gradcont 0.00001088975557 0.00001745024574 -0.00010043696050 -0.00048974775228 0.00039593813141 0.00033318637140 -0.00023790572062 -0.00027121021264 -0.00011829796049 0.00008978553723 0.00000012835243 -0.00027841338236 0.00023454955353 0.00027620629646 0.00007767118199 0.00069826738352 0.00082086723039 -0.00059545509205 0.00019001357372 -0.00072889657668 -0.00079144486769 0.00072768328335 -0.00024643426555 0.00069459097920 -0.00130368888770 -0.00117519132513 0.00055943001729 -0.00006101709480 -0.00178027536313 -0.00067918138517 0.00010788584223 -0.00213653973101 0.00040475268584 0.00039473161477 0.00098275950497 0.00008802303638 -0.00001249531118 0.00106512337019 -0.00021139067455 -0.00002739890223 0.00103584337071 0.00101360418351 -0.00088109067927 -0.00081919111923 -0.00005973410245 -0.00027227515906 -0.00007652410007 0.00009247536206 -0.00012908201406 0.00013685383516 -0.00013617004483 0.00020047386625 0.00036008725324 0.00026720360952 -0.00003401554790 0.00039844374092 -0.00025241114711 0.00015674949532 full gradient norm 0.00292583776 projector by dyadic product print rgeq leave out rgrad -0.00000726113847 -0.00000093785566 0.00000775949073 -0.00002210637727 -0.00003182069251 -0.00000013336176 0.00000420466535 -0.00001044307758 0.00001556680969 -0.00002193028083 0.00001295979143 -0.00002503789874 -0.00014067999156 -0.00001159591493 0.00001887720871 0.00022009818255 0.00010971996797 0.00001634733584 -0.00013703537873 0.00001150887879 -0.00001630597018 -0.00001927590475 0.00004930329895 0.00000374904776 -0.00000355878556 0.00000800751152 0.00000278422871 0.00000786103207 0.00001795581015 -0.00004219432965 0.00004261966728 -0.00015725348269 -0.00001340858070 -0.00000763060176 0.00000474641526 0.00000954303450 -0.00004418910773 -0.00000607774330 0.00000143130694 -0.00001711983699 -0.00002189131203 -0.00006969047587 0.00009385263783 0.00030534537588 -0.00001136520417 0.00000466559276 -0.00008384894310 -0.00001695011782 -0.00000612606478 0.00001765966306 -0.00002532253368 -0.00001488671086 0.00001979876023 -0.00000266989062 0.00001033147839 0.00003117019132 0.00005377502812 PES reduced grad norm 0.0005080797 tang from rgeq is 0.00004634839185 0.00077206901932 -0.00085885585812 -0.00126414090039 -0.00182917438260 -0.00004424845548 -0.00027381274236 0.00105031208925 -0.00005755285110 0.00158385430389 0.00031500006747 0.00227090471028 -0.00158712737325 0.00081478792731 0.00458822127861 0.01133109542999 -0.00641835574883 -0.00050605827188 -0.00494706702463 -0.09398055965026 -0.00078137370846 -0.00187784002763 0.13957397403449 -0.00195162468562 -0.00081930185557 -0.10152901239735 0.00006222152418 -0.00669569876232 -0.01237853194899 -0.00030449757203 0.00882239822404 -0.09374898102113 -0.00071962468809 0.00604354923015 -0.05587335932596 -0.00042613811497 -0.00623849078991 -0.06253473134747 -0.00041341117015 0.00405652043665 -0.05937730372534 0.00120621521457 -0.00083028005895 0.15439420600940 -0.00028059243934 0.00057449440039 -0.01632229125042 0.00018123150531 0.00034227027654 -0.00101499899967 0.00041469410740 -0.00102347406896 -0.02323582707016 0.00021007234215 -0.00055699761515 -0.00047860003762 -0.00034408696569 0.00112084486155 test: rgeq*tang gives 4.7016946E-20 -1.86969288E-19 -3.07271128E-19 -7.59682675E-19 4.54560231E-18 -2.95614499E-19 -1.72950893E-18 4.73014961E-19 -5.36542433E-20 6.18386991E-19 -2.68594148E-18 -1.94912869E-18 4.55701079E-18 3.98020782E-18 -2.22155566E-18 -1.42348122E-17 -6.86181391E-18 6.31023664E-18 -1.15967281E-17 2.71558763E-17 4.84926362E-18 -3.9387032E-19 -2.01880244E-17 -1.17512984E-17 6.14331821E-18 3.08536516E-17 2.24932511E-17 -2.09894764E-18 1.12544209E-18 -7.31839113E-18 -1.26527664E-17 -3.03246265E-17 3.61312492E-18 -1.97316325E-18 1.3847824E-17 2.85643333E-18 2.21559996E-18 -2.16368214E-17 -6.3411004E-19 1.09116372E-18 7.65873956E-18 7.50471191E-19 1.48874511E-17 -6.96769302E-18 -2.98155597E-19 -3.04762454E-18 3.41015465E-18 -7.64023718E-19 3.6456298E-18 1.8973538E-19 -3.2070785E-18 4.81877044E-18 2.97202685E-18 -5.64123943E-19 -4.06575815E-20 1.49077799E-19 -1.39929843E-18 tang * gmat * told -0.99851082 tcov is -0.00031462693234 -0.00135170769126 -0.00247767984367 -0.00142558204113 -0.00405654630401 0.04161296563192 0.09118063052695 -0.26996660088252 0.16181956802747 -0.27123040643195 0.46672235209817 -0.32426428413145 -1.19373746550046 -0.25481711302516 -0.17464395157691 1.83958143680691 1.16383344080935 -0.24403780011469 -3.35422008645549 -0.87075553138092 0.03609614060731 -0.23538180495271 1.00350325002484 0.12962893433807 -0.07522719256116 0.10649777534499 0.00469438416454 0.10213286077044 0.38682326928229 -0.05884227782104 1.22897279919041 -1.33794477462941 0.04853964632628 -0.02341466499658 -0.31264686995747 0.06459882580075 -0.13237086217430 0.09813141633330 -0.12939860025537 0.08475750440668 -0.07139319680208 -0.03451637260978 -1.00881599421550 3.88723195184846 -0.01093332074400 0.51311442718610 -1.42383648217980 -0.14435663145847 0.03480704801764 0.38113311842641 -0.05326289423372 -0.12846630119699 0.51942651781637 0.09618784458627 -0.20392168974799 0.32972235200840 0.66447985724111 -0.22497355119066 detK is 1.3266302E-34 dstep by linsolve dstep norm Chartesian whould be 0.006226587 dstep norm by gmat whould be 0.0109685901 dstep is 0.00001568292148 -0.00000205360270 -0.00005132029890 0.00004221216138 -0.00018769680888 0.00001232373833 -0.00005939081254 0.00012661369976 -0.00001482486469 0.00009428113826 0.00015309518705 0.00002603175193 0.00015339784372 -0.00008720405038 0.00000607994301 0.00017542118986 -0.00001815666563 0.00005172718600 -0.00014282441822 -0.00303540078353 -0.00001727415974 0.00024542119844 -0.00088104270398 0.00001683391201 -0.00017069427926 -0.00319105930270 0.00001587458871 0.00018471148544 -0.00115110900771 0.00006167505734 0.00038393428290 -0.00317369075601 0.00003213675224 -0.00001847555191 0.00076514675189 -0.00002347271583 -0.00003820222732 0.00097629809236 -0.00006778277588 0.00026264201495 0.00079577369000 0.00017650227268 -0.00039798307649 -0.00155293752974 0.00000931661105 0.00017155177894 0.00076222216622 0.00004058035903 -0.00003677506014 0.00001036736659 0.00003145370546 -0.00004885994184 0.00110724051285 0.00004177593505 -0.00006611287262 0.00004352826808 -0.00003850961923 0.00021004264927 dstep phi & psi is -0.00303540078353 -0.00155293752974 point nach dstep addition in Bohr/radian 2.04531660312453 2.84825727828638 1.90515711980621 2.32539324466068 2.10672948792632 2.04386162316823 1.89570460349547 -0.92224528026560 2.04245444226334 1.97611268975156 -3.03762596817340 2.55832198328911 2.01758101438118 -2.03305467609225 2.76972661776779 2.21136795744077 3.13751399879456 2.89417777464851 1.81050108195908 2.93878785848852 2.33258220304327 2.06837961409934 1.03836097180480 2.05081832508251 1.90456944463949 -1.38369616898678 1.87878487404812 2.06013766555382 0.21106918848946 2.88536233116166 1.98607395788880 0.73507506171524 2.03404372385396 1.91734198311427 -1.11639945666477 2.04941052783598 1.91817791456028 -3.19876681434651 2.04782836154146 1.94930069855284 0.96101756961854 2.53820054749983 2.06941700690944 -2.05654452046629 2.74986157252899 2.14891354915391 3.10085063055019 2.04525992845131 1.92892051710166 2.10630836347787 1.87046142299230 2.08104935099942 0.00396713841525 2.03503772273327 1.89686826443424 0.01725111814416 2.04797872762641 1.92842292075488 ketten-point nach dstep addition phi & psi { 168.380142, -117.831322 }, Nr j in vri2 is = 9 hypo |dstep| 0.0109685901 rg 0.0005080797 smallest SVD of gmat(i,j) is 0.00668551775 Product of SVD of gmat(i,i) is 1.71776445E-14 vector of singular values 2.6638606507 2.1667204016 1.6535099648 0.7968489607 0.3269313683 7.2001194015 5.3247704328 4.5449456517 4.1838982421 3.8055887678 3.7220391902 3.3958387774 3.1829124199 3.0706313980 2.9366995317 2.7925630245 2.7399967668 2.6686522346 2.3641271978 2.0688024299 1.8820317740 1.7153431863 1.5715682780 1.4255010413 1.1517819134 0.9387739035 0.8916749058 0.8800808477 0.7104643776 0.6576772001 0.6192570805 0.5569992114 0.5089884587 0.4702752025 0.4501233518 0.4146710148 0.4124505234 0.3108326048 0.2989263376 0.2645338244 0.2328103546 0.2551905618 0.2504604443 0.2484017649 0.1980979803 0.1957696260 0.1698441491 0.1630964348 0.1510010427 0.1141118644 0.0996024152 0.0842091450 0.0679629011 0.0547386605 0.0345591232 0.0267927205 0.0066855177 0.0116091996 9 1.08233464657657 1.50723244017275 109.15746311976937 1.23054478302600 120.70670916897366 1.08156470454688 108.61587382518984 -52.84076264440262 1.08082005667913 113.22291784207550 -174.04314906387827 1.35380533037393 115.59887784523637 -116.48545336176156 1.46567581536075 126.70205189330207 179.76631168667834 1.53153251387518 103.73407160368646 168.38014248001608 1.23434901495684 118.50942323680756 59.49370175637758 1.08524603168040 109.12379181273073 -79.27995122549457 0.99420987417783 118.03719436652700 12.09337377937719 1.52686758332302 113.79365646935911 42.11669898785318 1.07636929735749 109.85560436667281 -63.96497761308589 1.08450105765880 109.90349971086258 -183.27583952828417 1.08366381153534 111.68670389414707 55.06225120359470 1.34315752794553 118.56886146698388 -117.83132231623892 1.45516368893254 123.12367785875861 177.66565540726927 1.08230465563907 110.51900550223816 120.68258051524103 0.98980529473862 119.23534569434656 0.22730028969907 1.07689529877169 108.68254668628242 0.98841626919860 1.08374338181955 110.49049533144560 smallest SVD of gmat(i,j) is 0.00668551775 Product of SVD of gmat(i,i) is 1.71776445E-14 vector of singular values 2.6638606507 2.1667204016 1.6535099648 0.7968489607 0.3269313683 7.2001194015 5.3247704328 4.5449456517 4.1838982421 3.8055887678 3.7220391902 3.3958387774 3.1829124199 3.0706313980 2.9366995317 2.7925630245 2.7399967668 2.6686522346 2.3641271978 2.0688024299 1.8820317740 1.7153431863 1.5715682780 1.4255010413 1.1517819134 0.9387739035 0.8916749058 0.8800808477 0.7104643776 0.6576772001 0.6192570805 0.5569992114 0.5089884587 0.4702752025 0.4501233518 0.4146710148 0.4124505234 0.3108326048 0.2989263376 0.2645338244 0.2328103546 0.2551905618 0.2504604443 0.2484017649 0.1980979803 0.1957696260 0.1698441491 0.1630964348 0.1510010427 0.1141118644 0.0996024152 0.0842091450 0.0679629011 0.0547386605 0.0345591232 0.0267927205 0.0066855177 0.0116091996 kette( 9) angstroem,degree in Vri2 1 ch2 1.08233465 2 cc3 1.50723244 3 cch3 109.157463 4 oc4 1.23054478 5 occ4 120.706709 6 hc5 1.0815647 7 hcc5 108.615874 8 dih5 -52.8407626 9 hc6 1.08082006 10 hcc6 113.222918 11 dih6 -174.043149 12 nc7 1.35380533 13 ncc7 115.598878 14 dih7 -116.485453 15 cn8 1.46567582 16 cnc8 126.702052 17 dih8 179.766312 18 cc9 1.53153251 19 ccn9 103.734072 20 dih9 168.380142 21 oc10 1.23434901 22 occ10 118.509423 23 dih10 59.4937018 24 hc11 1.08524603 25 hcn11 109.123792 26 dih11 -79.2799512 27 hn12 0.994209874 28 hnc12 118.037194 29 dih12 12.0933738 30 cc13 1.52686758 31 ccn13 113.793656 32 dih13 42.116699 33 hc14 1.0763693 34 hcc14 109.855604 35 dih14 -63.9649776 36 hc15 1.08450106 37 hcc15 109.9035 38 dih15 -183.27584 39 hc16 1.08366381 40 hcc16 111.686704 41 dih16 55.0622512 42 nc17 1.34315753 43 ncc17 118.568861 44 dih17 -117.831322 45 cn18 1.45516369 46 cnc18 123.123678 47 dih18 177.665655 48 hc19 1.08230466 49 hcn19 110.519006 50 dih19 120.682581 51 hn20 0.989805295 52 hnc20 119.235346 53 dih20 0.22730029 54 hc21 1.0768953 55 hcn21 108.682547 56 dih21 0.988416269 57 hc22 1.08374338 58 hcn22 110.490495 Energy -492.628456 at iter 3kete( 9) iterNT= 2 Diag of Hessian 0.37858010000000 0.33063340000000 0.25588780000000 0.81292860000000 0.64665120000000 0.38054100000000 0.25788550000000 0.20284870000000 0.37970200000000 0.27347270000000 0.19465050000000 0.52369430000000 0.69122840000000 0.14068790000000 0.38058160000000 0.56311730000000 0.06596740000000 0.31531270000000 0.55478180000000 0.42805180000000 0.79618820000000 0.68024950000000 0.16465770000000 0.36409900000000 0.31226630000000 0.25990380000000 0.53195450000000 0.34267060000000 0.05002980000000 0.31798980000000 0.53036560000000 0.41643740000000 0.39542570000000 0.27429800000000 0.21732020000000 0.37063220000000 0.26806040000000 0.21706020000000 0.37256940000000 0.26067790000000 0.21116840000000 0.55231070000000 0.75259400000000 0.15042560000000 0.38703300000000 0.43840220000000 0.05577770000000 0.37365400000000 0.29782500000000 0.21041710000000 0.54987200000000 0.32001980000000 0.04330880000000 0.39378180000000 0.29308320000000 0.21774840000000 0.37047790000000 0.29931970000000 eigenvalues of H -0.0017029098 0.00240199084 0.0154807497 0.0259570661 0.0299783415 0.0580347148 0.0720433797 0.076353979 0.0830935855 0.128808721 0.1422422 0.148153616 0.148983507 0.181976436 0.191630713 0.207110032 0.21365917 0.220739864 0.238993322 0.262502886 0.265946243 0.272918557 0.275989 0.281560627 0.291473981 0.305150855 0.324995054 0.346718475 0.350486004 0.354963024 0.356900394 0.365703847 0.368751006 0.37524243 0.380938991 0.381676425 0.384861598 0.39337355 0.39562544 0.400520308 0.406701164 0.409154253 0.413524017 0.430172295 0.466146637 0.489412154 0.49451552 0.51245743 0.530512912 0.545590126 0.565626969 0.597843453 0.676454944 0.794788875 0.830263447 0.918813437 1.16273849 1.2723269 first 10 eigenvector componentes phi psi of H 1 0.0599973691 -0.00456743253 2 -0.683544535 0.0264476871 3 0.336088009 0.0185064171 4 0.061679131 -0.011154202 5 -0.0917601342 0.00631873424 6 0.0503847381 0.00793675265 7 0.291415568 0.0105612272 8 -0.00279316252 0.0132995647 9 0.100202466 -0.0208547248 10 0.309652267 -0.00376714364 det of Hessian -5.08587787E-37 grad -0.00000670000000 0.00006830000000 0.00002650000000 -0.00013740000000 0.00054980000000 0.00006800000000 0.00016730000000 -0.00021850000000 0.00023640000000 -0.00032900000000 0.00075760000000 -0.00011360000000 -0.00006940000000 -0.00148440000000 -0.00052470000000 0.00098280000000 0.00146750000000 0.00005510000000 -0.00351260000000 -0.00133180000000 0.00019130000000 -0.00041220000000 0.00226160000000 0.00002630000000 -0.00069380000000 0.00018580000000 0.00010890000000 0.00040510000000 0.00011600000000 -0.00034550000000 0.00073230000000 -0.00348950000000 0.00033590000000 -0.00028740000000 -0.00021090000000 0.00003210000000 -0.00005720000000 0.00078490000000 -0.00037920000000 0.00024810000000 -0.00015760000000 0.00088590000000 -0.00330660000000 0.00588150000000 0.00013210000000 0.00212040000000 -0.00157530000000 -0.00008090000000 -0.00010250000000 0.00077300000000 0.00001860000000 0.00001790000000 0.00092740000000 0.00015850000000 -0.00020950000000 0.00057070000000 0.00090900000000 -0.00007650000000 gradcont 0.00003533037044 -0.00000656127647 -0.00011689285552 -0.00047213635783 0.00043450392841 0.00036127508230 -0.00024928639532 -0.00030228157643 -0.00011231913434 0.00008157826030 0.00002211138309 -0.00021002690669 0.00023283522509 0.00028192785174 0.00007529294447 0.00064119888236 0.00082503895315 -0.00057732944598 0.00007396291679 -0.00070935780541 -0.00090783541045 0.00084511579383 -0.00019978002539 0.00068674054010 -0.00133146716877 -0.00124968102846 0.00050221271582 -0.00008112939791 -0.00183065356571 -0.00074011163141 0.00014895891986 -0.00212186230064 0.00049617030436 0.00035488031238 0.00092131656043 0.00007430077554 -0.00000052260276 0.00108920927474 -0.00028197306394 0.00001935664557 0.00097392832734 0.00120968259412 -0.00099137644620 -0.00094855715623 -0.00005063497461 -0.00031239966005 -0.00006772192176 0.00010466934022 -0.00015396226834 0.00019490604702 -0.00016020082988 0.00023296408178 0.00052029220304 0.00032882481290 -0.00004800164356 0.00051462992067 -0.00030013239501 0.00020328516461 full gradient norm 0.00304528768 projector by dyadic product print rgeq leave out rgrad 0.00000043142390 -0.00000129286087 -0.00000055022860 0.00000190867732 0.00000117218166 0.00000049738407 -0.00000016550618 -0.00000049974856 -0.00000065836705 -0.00000107745596 0.00000289862192 0.00000283893859 0.00000830792945 -0.00000229338362 -0.00000176989883 -0.00001670594695 0.00000752538884 0.00000050772045 -0.00000775106189 -0.00000068284147 -0.00000026480076 -0.00000152834754 0.00000315182265 -0.00000013545068 -0.00000156005888 0.00000050593406 0.00000033021883 0.00000119090469 -0.00000031598300 -0.00000085549646 -0.00000002346169 -0.00000948808997 0.00000084603205 -0.00000066757679 -0.00000052299480 0.00000013154801 -0.00000014860876 0.00000179588189 -0.00000074271070 0.00000083631943 -0.00000033980734 0.00000111161345 0.00000115113605 0.00002008432806 0.00000053752451 0.00000310483374 -0.00000294398454 -0.00000024113652 0.00000029086870 0.00000182257359 -0.00000008924885 -0.00000054333769 0.00000203627054 0.00000013320708 -0.00000059846182 0.00000141564345 0.00000269438615 PES reduced grad norm 3.24851226E-05 tang from rgeq is 0.00005084753441 0.00080250877348 -0.00089598557173 -0.00124844478233 -0.00193919608564 -0.00004413892181 -0.00028094008472 0.00108405637438 -0.00006440798768 0.00161916185149 0.00031700188724 0.00223438057512 -0.00169556009341 0.00083172256871 0.00458671526442 0.01198554016553 -0.00631325509521 -0.00047268915416 -0.00510220863853 -0.09811866714571 -0.00073161679534 -0.00203598051118 0.13754023876683 -0.00191770986668 -0.00092565539392 -0.10586722556241 0.00008754051147 -0.00665547360155 -0.01344025100490 -0.00033779855665 0.00917895351741 -0.09804463459215 -0.00073892440511 0.00618019160733 -0.05549920777385 -0.00042548146859 -0.00637361060602 -0.06216490225383 -0.00044556340575 0.00415566831133 -0.05901588304346 0.00114798878799 -0.00064950641512 0.15206271971806 -0.00026143486078 0.00055357568873 -0.01604505323864 0.00017916793286 0.00033664915200 -0.00103577871633 0.00041829387297 -0.00099378319301 -0.02283068087800 0.00020542081387 -0.00057060052624 -0.00050491247563 -0.00034692894379 0.00111153914762 test: rgeq*tang gives -8.98847541E-20 -3.97748143E-19 -1.39487963E-18 -1.54583513E-20 7.06637236E-19 -3.38171287E-19 4.32780896E-19 9.85469895E-19 -5.41571691E-19 -3.3510741E-19 -1.14412975E-18 -2.1782511E-18 1.15522059E-18 1.22586843E-18 1.38934579E-18 -3.184738E-18 1.16001162E-18 2.44633703E-19 5.11269087E-18 -4.28259858E-18 4.46725176E-18 -4.65021088E-19 3.1510155E-18 -5.30925545E-18 -7.17627489E-18 -6.0792084E-18 7.72785215E-20 -1.28097851E-18 -2.57030163E-18 1.86770765E-19 -1.13102192E-17 2.96609762E-17 -6.67461962E-19 4.60680044E-18 -1.75387171E-17 -3.68344189E-18 6.9233032E-18 1.43250212E-17 2.25374291E-18 -9.73929071E-18 1.03958207E-17 1.10961316E-18 -1.30917412E-17 -2.7404904E-17 -9.21571847E-19 -2.24463731E-18 -5.28548559E-19 2.6427428E-19 5.28548559E-18 1.81603864E-18 9.68370417E-19 -1.27817272E-18 3.10246993E-18 -4.7433845E-19 2.91379334E-19 -1.45012041E-18 -1.18584613E-19 tang * gmat * told -0.999493992 tcov is -0.00032692626593 -0.00141231114134 -0.00259675012562 -0.00145664206766 -0.00426439872205 0.04032689205207 0.09677284287243 -0.26667587618355 0.16325380382876 -0.27574621417362 0.46934740126534 -0.32382110834746 -1.19657789596571 -0.26388061582729 -0.17499111192004 1.84562388238379 1.14390547999565 -0.24361384070250 -3.36749003975688 -0.90328573189108 0.03584078803162 -0.23561371838594 0.99397313284869 0.13000918175176 -0.07177222781452 0.10530438954167 0.00484175798065 0.10187219431220 0.40037444815510 -0.05879246590723 1.22612740843464 -1.34418885666635 0.04879892480280 -0.02340963047656 -0.31411270796988 0.06448437283841 -0.13231328991128 0.09700444919495 -0.12958394533010 0.08499901210474 -0.07364473406624 -0.03263537955851 -1.01098859748965 3.86971581084697 -0.01036009295056 0.51642821782542 -1.43664252411818 -0.14360228804916 0.03471167939770 0.37664552678674 -0.05278575122958 -0.12854650775787 0.51317208531144 0.09548786111450 -0.20351517649260 0.32512398562905 0.66769762578412 -0.22650936248658 detK is 1.33947843E-34 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 9 |rgnorm| 3.24851226E-05 pred-step length 0.351111 pred-step by tangent would be -0.00001785312865 -0.00028176965796 0.00031459039007 0.00043834269597 0.00068087307683 0.00001549766098 0.00009864115409 -0.00038062411766 0.00002261435296 -0.00056850553684 -0.00011130284963 -0.00078451559811 0.00059532979996 -0.00029202694282 -0.00161044618321 -0.00420825499306 0.00221665330974 0.00016596636160 0.00179144157728 0.03445054334020 0.00025687870463 0.00071485515326 -0.04829189077366 0.00067332902900 0.00032500779101 0.03717114743444 -0.00003073643652 0.00233680999171 0.00471901997058 0.00011860478902 -0.00322283154845 0.03442454969628 0.00025944448680 -0.00216993325544 0.01948638234069 0.00014939122392 0.00223784479349 0.02182678099524 0.00015644221296 -0.00145910085646 0.02072112571127 -0.00040307149134 0.00022804884692 -0.05339089358293 0.00009179265540 -0.00019436651365 0.00563359468767 -0.00006290783207 -0.00011820122041 0.00036367330087 -0.00014686758003 0.00034892821068 0.00801610319376 -0.00007212550738 0.00020034412137 0.00017728032423 0.00012181056838 -0.00039027362166 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0422518203 Ag is ... 0.00000646537028 0.00010225890441 -0.00011406485895 -0.00015889681903 -0.00024688461312 -0.00000562602164 -0.00003572357910 0.00013797349578 -0.00000817623918 0.00020611309159 0.00004027703126 0.00028424931887 -0.00021618240952 0.00010588096610 0.00058372641071 0.00152703813962 -0.00080324055330 -0.00006008711493 -0.00064961347852 -0.01249448618632 -0.00009305767326 -0.00025918932351 0.01750133237790 -0.00024399456730 -0.00011790800533 -0.01348095118692 0.00001119564153 -0.00084723906126 -0.00171239755729 -0.00004303357837 0.00116870477209 -0.01248528756325 -0.00009407332753 0.00078672304436 -0.00706225711467 -0.00005415512217 -0.00081133641497 -0.00791063558159 -0.00005674837075 0.00052899485545 -0.00750989155004 0.00014603637795 -0.00008265146609 0.01934892523175 -0.00003324921469 0.00007046919410 -0.00204183645472 0.00002279693513 0.00004282861675 -0.00013180256526 0.00005323336988 -0.00012645396091 -0.00290473847322 0.00002614657186 -0.00007260833549 -0.00006425628437 -0.00004416623329 0.00014140276763 tang*gmat*Ag -0.127270224 pred-step length set to 0.351111 pred-step by Branin used -0.00001783655684 -0.00028211017826 0.00031468025085 0.00043836192261 0.00068110119716 0.00001552097568 0.00009855362059 -0.00038063900364 0.00002255647374 -0.00056862139629 -0.00011111560929 -0.00078418233087 0.00059640046443 -0.00029210266228 -0.00161037479057 -0.00421276762394 0.00221596678522 0.00016576734125 0.00179214294612 0.03446958233584 0.00025672597356 0.00071504722915 -0.04828238699781 0.00067312818643 0.00032528265965 0.03719102570315 -0.00003088635114 0.00233734914304 0.00472413412703 0.00011872032596 -0.00322420344199 0.03444420532627 0.00025952794381 -0.00217039855411 0.01948323840300 0.00014940225751 0.00223830151483 0.02182373091956 0.00015655646891 -0.00145938227896 0.02071816489747 -0.00040288274994 0.00022801750092 -0.05337949567834 0.00009172738489 -0.00019440924996 0.00563298472164 -0.00006289180848 -0.00011815488122 0.00036361474233 -0.00014685934248 0.00034885910092 0.00801354457268 -0.00007213273104 0.00020031067793 0.00017726917711 0.00012184507567 -0.00039009962222 along NT |Ag| = 0.127270226 at node 9 ketten-point nach predictor phi & psi is { 170.355104, -120.889742 }, smallest SVD of gmat(i,j) is 0.00664031298 Product of SVD of gmat(i,i) is 1.64913169E-14 vector of singular values 2.6644612650 2.1667095710 1.6528926611 0.7970646263 0.3269870599 7.1585911014 5.3244132824 4.5633376407 4.1797664628 3.8031699437 3.7214664170 3.3943175514 3.1857800814 3.0728064379 2.9408822055 2.7912764638 2.7376886007 2.6644535805 2.3649590472 2.0684196499 1.8821716633 1.7133335569 1.5778355625 1.4197004639 1.1524357111 0.9424988582 0.8928278117 0.8787772179 0.7120520454 0.6578156543 0.6171114828 0.5567368150 0.5097314715 0.4704184733 0.4502268800 0.4149271080 0.4119508401 0.3107529446 0.2992296040 0.2642898325 0.2323754751 0.2549293687 0.2508860099 0.2485285316 0.1978105583 0.1956407661 0.1480746761 0.1639716812 0.1699340619 0.1127373930 0.0996690107 0.0832854646 0.0670637979 0.0548909800 0.0346377268 0.0269148722 0.0066403130 0.0117170397 10 1.08232520787969 1.50708315393530 109.17549297017892 1.23077675410366 120.74573339329464 1.08157291789131 108.62152053174931 -52.86257165299815 1.08083199304780 113.19033823567514 -174.04951551937771 1.35339035906600 115.63304907501261 -116.50218961162427 1.46482364194802 126.46067808651135 179.89327723199642 1.53162023415107 103.83675383157893 170.35510408473721 1.23448486845524 118.55039242550764 56.72732473515622 1.08560223568160 109.14242913642195 -77.14906240043490 0.99419352982904 118.17111460870890 12.36404672880671 1.52693040739722 113.60892321841044 44.09020659701813 1.07650663359429 109.73124968869786 -62.84867027269931 1.08458011790763 110.03174494193340 -182.02543184367804 1.08374665762879 111.60308744821884 56.24931462067138 1.34294433163250 118.58192590754264 -120.88974215483645 1.45521222896128 123.11253902915126 177.98840166038130 1.08227137473615 110.51223572616293 120.70341410550694 0.98972758014211 119.25533384862895 0.68644257621030 1.07685712778445 108.69402364280835 0.99857304496340 1.08380785943965 110.46814426932934 smallest SVD of gmat(i,j) is 0.00664031298 Product of SVD of gmat(i,i) is 1.64913169E-14 vector of singular values 2.6644612650 2.1667095710 1.6528926611 0.7970646263 0.3269870599 7.1585911014 5.3244132824 4.5633376407 4.1797664628 3.8031699437 3.7214664170 3.3943175514 3.1857800814 3.0728064379 2.9408822055 2.7912764638 2.7376886007 2.6644535805 2.3649590472 2.0684196499 1.8821716633 1.7133335569 1.5778355625 1.4197004639 1.1524357111 0.9424988582 0.8928278117 0.8787772179 0.7120520454 0.6578156543 0.6171114828 0.5567368150 0.5097314715 0.4704184733 0.4502268800 0.4149271080 0.4119508401 0.3107529446 0.2992296040 0.2642898325 0.2323754751 0.2549293687 0.2508860099 0.2485285316 0.1978105583 0.1956407661 0.1480746761 0.1639716812 0.1699340619 0.1127373930 0.0996690107 0.0832854646 0.0670637979 0.0548909800 0.0346377268 0.0269148722 0.0066403130 0.0117170397 kette( 10) angstroem,degree in Vri2 1 ch2 1.08232521 2 cc3 1.50708315 3 cch3 109.175493 4 oc4 1.23077675 5 occ4 120.745733 6 hc5 1.08157292 7 hcc5 108.621521 8 dih5 -52.8625717 9 hc6 1.08083199 10 hcc6 113.190338 11 dih6 -174.049516 12 nc7 1.35339036 13 ncc7 115.633049 14 dih7 -116.50219 15 cn8 1.46482364 16 cnc8 126.460678 17 dih8 179.893277 18 cc9 1.53162023 19 ccn9 103.836754 20 dih9 170.355104 21 oc10 1.23448487 22 occ10 118.550392 23 dih10 56.7273247 24 hc11 1.08560224 25 hcn11 109.142429 26 dih11 -77.1490624 27 hn12 0.99419353 28 hnc12 118.171115 29 dih12 12.3640467 30 cc13 1.52693041 31 ccn13 113.608923 32 dih13 44.0902066 33 hc14 1.07650663 34 hcc14 109.73125 35 dih14 -62.8486703 36 hc15 1.08458012 37 hcc15 110.031745 38 dih15 -182.025432 39 hc16 1.08374666 40 hcc16 111.603087 41 dih16 56.2493146 42 nc17 1.34294433 43 ncc17 118.581926 44 dih17 -120.889742 45 cn18 1.45521223 46 cnc18 123.112539 47 dih18 177.988402 48 hc19 1.08227137 49 hcn19 110.512236 50 dih19 120.703414 51 hn20 0.98972758 52 hnc20 119.255334 53 dih20 0.686442576 54 hc21 1.07685713 55 hcn21 108.694024 56 dih21 0.998573045 57 hc22 1.08380786 58 hcn22 110.468144 Energy -492.62905 at iter 3kete( 10) iterNT= 1 Diag of Hessian 0.37859530000000 0.33084490000000 0.25584410000000 0.81204360000000 0.64552960000000 0.38051330000000 0.25785290000000 0.20282070000000 0.37969230000000 0.27347880000000 0.19481620000000 0.52481560000000 0.68960310000000 0.14205240000000 0.38193710000000 0.55844530000000 0.06793220000000 0.31591780000000 0.57062310000000 0.42331860000000 0.79509940000000 0.68530010000000 0.16567190000000 0.36336180000000 0.31169150000000 0.25864680000000 0.53208640000000 0.34259650000000 0.04996340000000 0.31796320000000 0.53079840000000 0.41700910000000 0.39511960000000 0.27404280000000 0.21914760000000 0.37037660000000 0.26721090000000 0.21714110000000 0.37243160000000 0.26087130000000 0.21130810000000 0.55304370000000 0.75555880000000 0.15071180000000 0.38697840000000 0.43900470000000 0.05601700000000 0.37373660000000 0.29779800000000 0.21041160000000 0.55016540000000 0.32008130000000 0.04342370000000 0.39388940000000 0.29302370000000 0.21767680000000 0.37035150000000 0.29949750000000 eigenvalues of H -0.00122512917 0.00304323179 0.0158748966 0.0260965078 0.0301492985 0.0584006092 0.0727126902 0.0763638021 0.0830833764 0.129439672 0.142413237 0.148505639 0.149190389 0.182026415 0.192034623 0.207322666 0.213650163 0.220633625 0.23843259 0.262714947 0.266033843 0.273380719 0.275993956 0.281443615 0.290427679 0.306098588 0.326222795 0.347604102 0.350866485 0.354979612 0.356942333 0.366670184 0.369047322 0.37516021 0.380994993 0.381658947 0.385133066 0.393425293 0.395661116 0.400353164 0.406718495 0.409340655 0.413565366 0.430774298 0.46655704 0.48963019 0.494661189 0.51336162 0.530935335 0.545752182 0.563215616 0.598455043 0.676555848 0.796828749 0.828724744 0.926166925 1.16003809 1.27564224 first 10 eigenvector componentes phi psi of H 1 -0.0613104297 -0.00411014185 2 0.694517429 0.0241619934 3 -0.343105426 0.0176578505 4 -0.0632536841 -0.011609796 5 0.0950739016 0.00521191482 6 -0.0515204346 0.00891480933 7 -0.302109466 0.0094157595 8 0.00103555037 0.0139134045 9 -0.102124204 -0.0202241674 10 -0.311385103 -0.00607081431 det of Hessian -5.06104744E-37 grad -0.00001360000000 0.00006590000000 0.00003360000000 -0.00015680000000 0.00052780000000 0.00006800000000 0.00017080000000 -0.00022870000000 0.00025100000000 -0.00035110000000 0.00076950000000 -0.00014150000000 -0.00019750000000 -0.00149370000000 -0.00050950000000 0.00117560000000 0.00157660000000 0.00007660000000 -0.00363350000000 -0.00131140000000 0.00017370000000 -0.00042310000000 0.00231020000000 0.00003100000000 -0.00069890000000 0.00019530000000 0.00011030000000 0.00041120000000 0.00013420000000 -0.00039080000000 0.00075910000000 -0.00364990000000 0.00032670000000 -0.00030100000000 -0.00020870000000 0.00004210000000 -0.00009950000000 0.00078850000000 -0.00037940000000 0.00022650000000 -0.00017270000000 0.00080780000000 -0.00318630000000 0.00618280000000 0.00011990000000 0.00211400000000 -0.00165660000000 -0.00009870000000 -0.00010730000000 0.00078870000000 -0.00000880000000 0.00000160000000 0.00094900000000 0.00015490000000 -0.00019800000000 0.00060160000000 0.00096310000000 -0.00013020000000 gradcont 0.00001674456013 0.00000587792047 -0.00010648236799 -0.00050212134065 0.00042214426454 0.00034315328481 -0.00024120496597 -0.00027496226440 -0.00011989410693 0.00008726172296 0.00000789557752 -0.00022566391540 0.00022956572372 0.00027694419005 0.00013829625981 0.00064876290682 0.00084145789245 -0.00053982821253 0.00004920722467 -0.00070629889296 -0.00090876292086 0.00082951279369 -0.00025578929632 0.00069647454411 -0.00137296500070 -0.00127564819291 0.00050368155143 -0.00006609069305 -0.00182269951884 -0.00080114021488 0.00017369476423 -0.00214455113178 0.00045264208959 0.00038199514402 0.00095725566132 0.00006971827199 -0.00000004577632 0.00105932349893 -0.00022468042218 -0.00001268621719 0.00098728673087 0.00113177245858 -0.00099629819512 -0.00090475756601 -0.00004869718283 -0.00031368815769 -0.00006794843145 0.00009539614554 -0.00013678759661 0.00016590322600 -0.00015684385056 0.00023876627623 0.00041689477596 0.00027609969274 -0.00003079659456 0.00043554759851 -0.00026662270841 0.00016972728412 full gradient norm 0.00305971775 projector by dyadic product print rgeq leave out rgrad -0.00000650486527 -0.00000333872861 0.00000668741998 -0.00001820021288 -0.00001803605485 0.00000084087985 0.00000418666367 -0.00001180907099 0.00001514793506 -0.00002484613216 0.00001863901733 -0.00002565357599 -0.00012018749739 -0.00001913527450 0.00001076910383 0.00018118016811 0.00012405465815 0.00002228552031 -0.00014648593823 0.00001294359701 -0.00001688999853 -0.00001451810327 0.00006324422780 0.00000469906952 -0.00001018261120 0.00001094882683 0.00000228269018 0.00000934624828 0.00001847590590 -0.00004790926451 0.00003050306080 -0.00018759657989 -0.00000664900257 -0.00001572665174 0.00000060647464 0.00001029422361 -0.00004273892213 0.00000938080830 -0.00000286853948 -0.00001950544740 -0.00001624004613 -0.00007248602661 0.00010461921732 0.00035121089849 -0.00001099300284 0.00000747896356 -0.00009224512114 -0.00001845157956 -0.00000503219591 0.00002144680949 -0.00002739414620 -0.00001674948638 0.00002834510336 -0.00000266092305 0.00000983851573 0.00003521252040 0.00006140623928 PES reduced grad norm 0.000539071184 tang from rgeq is 0.00003680697867 0.00080628755293 -0.00073599483753 -0.00130145484466 -0.00189490979596 -0.00003307006479 -0.00035936943073 0.00103280805725 -0.00004806757404 0.00151931509082 0.00050521388468 0.00234824773009 -0.00174433309475 0.00064746078133 0.00494832151370 0.01113706524093 -0.00513119576888 -0.00028325713280 -0.00608472577782 -0.08913782843872 -0.00062462790252 -0.00309686575465 0.13989682971642 -0.00190979878516 -0.00046203017655 -0.09703003443070 0.00002933104637 -0.00698868369431 -0.00866951903025 -0.00075415765378 0.00844365640913 -0.08924303717347 -0.00079202561812 0.00594060550962 -0.05741146029121 -0.00039749973110 -0.00615346794049 -0.06480644457596 -0.00016272716709 0.00347436319933 -0.06163135620826 0.00100284868796 0.00039130804813 0.15538207460265 -0.00021705865486 0.00053579342205 -0.01734938180345 0.00017625350289 0.00026450293632 -0.00078209106777 0.00038143807310 -0.00086956166216 -0.02395439525088 0.00021034986773 -0.00053146980704 -0.00030709737086 -0.00030715866305 0.00101343237316 test: rgeq*tang gives -7.82446685E-20 -8.53054822E-20 -1.07337272E-18 -1.42089777E-19 1.82726183E-18 4.46909141E-19 -1.80629776E-19 -2.05829006E-19 9.65855788E-19 5.89481992E-19 -5.58935866E-19 -1.77453402E-19 2.8574458E-18 4.61632956E-20 -1.2351858E-18 -5.8218692E-18 -4.4077477E-18 -4.64846387E-18 5.85045657E-18 2.35517511E-18 -6.9541405E-19 1.10088872E-17 -9.77968359E-18 -3.80479259E-18 -3.03534257E-18 -6.93624693E-18 1.34316264E-18 1.07857734E-18 1.9544822E-18 7.10867107E-18 1.06726151E-19 1.13798876E-18 -4.65979294E-18 3.89751623E-18 -2.55888653E-18 1.75494639E-18 -4.34178501E-18 6.96642247E-18 5.89217294E-19 -8.29054673E-18 -6.09985483E-18 3.08150586E-18 7.13879368E-18 -5.54467767E-18 -1.5991982E-18 6.24093876E-18 -2.38524478E-18 6.62379765E-19 -9.45288769E-18 1.35525272E-20 -2.15040489E-18 6.3527471E-20 2.18703907E-18 2.3293406E-19 -1.15196481E-19 2.71050543E-20 -6.08169656E-19 tang * gmat * told -0.997939176 tcov is -0.00027670042692 -0.00129652536001 -0.00228854689679 -0.00144791020894 -0.00409012623329 0.04162450542398 0.08936913378933 -0.27963645667493 0.16310978473829 -0.27391253847381 0.46438910522360 -0.33205173111626 -1.23743963812166 -0.24205076157204 -0.17060615316419 1.89219260121918 1.17069824167447 -0.23193757306388 -3.27465134620497 -0.88848565767828 0.03561666874279 -0.25107269566979 1.01764171000261 0.13237528679461 -0.08270060424352 0.11365481298636 0.00354991425396 0.09851740931792 0.38796736622862 -0.06980611367666 1.20847496910597 -1.30415508102223 0.04482289273960 -0.02062463585651 -0.31193808286039 0.06509352987105 -0.13798689611942 0.08682350109603 -0.12847914051158 0.07007349118878 -0.06840756541659 -0.03602665095584 -0.90495919240827 3.87438769331429 -0.00484049234070 0.48792121652683 -1.44137592899899 -0.14211806593139 0.04031793590047 0.36733222833810 -0.05585556507808 -0.12269929939477 0.51252603248458 0.10226513113108 -0.20942159410884 0.34150838680421 0.68615485029427 -0.23837239621883 detK is 1.89307995E-34 dstep by linsolve dstep norm Chartesian whould be 0.00708078261 dstep norm by gmat whould be 0.0122071841 dstep is 0.00001410938611 0.00001558564688 -0.00005223784580 0.00003712467720 -0.00019623443658 0.00001121511221 -0.00005516333947 0.00012808822866 -0.00001107532888 0.00010009980427 0.00014899826103 0.00001668107322 0.00010849149704 -0.00007864518959 0.00000976871713 0.00034788651381 0.00000735871417 0.00006119581563 -0.00022047083137 -0.00353931310327 -0.00001707860160 0.00025937644909 -0.00116230153193 0.00001893927222 -0.00013424431378 -0.00371443896574 0.00002354728454 0.00015085691143 -0.00130300735147 0.00006860364685 0.00042321867505 -0.00362422618910 0.00001998869434 0.00002040415693 0.00059398904890 -0.00002800781677 -0.00003646552534 0.00074355218644 -0.00006046851178 0.00024716191452 0.00058463199715 0.00018445005544 -0.00043924204054 -0.00188030483975 0.00001188048073 0.00019190733098 0.00075709508531 0.00004276646931 -0.00004273272199 0.00001499446614 0.00003327767422 -0.00005094025071 0.00113997275302 0.00004538466265 -0.00006540415179 0.00004790295745 -0.00004348832355 0.00021121626527 dstep phi & psi is -0.00353931310327 -0.00188030483975 point nach dstep addition in Bohr/radian 2.04531287595381 2.84799075375500 1.90541956221126 2.32586873126049 2.10721435468690 2.04388835925613 1.89574799377659 -0.92249783104058 2.04246592340818 1.97564416815954 -3.03758808552166 2.55755448203147 2.01828590634265 -2.03342542394412 2.76812601169437 2.20750307633064 3.13973732429396 2.89440473780539 1.81207275407383 2.96971812772109 2.33282185041524 2.06935403777757 0.98891628327506 2.05151039254116 1.90476048298536 -1.35021958224937 1.87877753498151 2.06262587160828 0.21449031526503 2.88554965513447 1.98327297312186 0.76589504085241 2.03432324049210 1.91519198871709 -1.09632222921287 2.04953192227672 1.92037975054976 -3.17619953124051 2.04792444949858 1.94808847818841 0.98232036651317 2.53798211480535 2.06920578236982 -2.11180432098438 2.74996518039461 2.14891104723492 3.10724071035714 2.04523980311213 1.92875962949845 2.10668697268635 1.87034784132403 2.08134726984964 0.01312065574095 2.03501097466487 1.89700317096039 0.01747629027872 2.04805708437853 1.92824403739793 ketten-point nach dstep addition phi & psi { 170.152316, -120.997476 }, Nr j in vri2 is = 10 hypo |dstep| 0.0122071841 rg 0.000539071184 smallest SVD of gmat(i,j) is 0.0066422938 Product of SVD of gmat(i,i) is 1.6467343E-14 vector of singular values 2.6642997592 2.1667194772 1.6530421383 0.7969913504 0.3269660039 7.1640974450 5.3231726500 4.5618401658 4.1798767156 3.8032126408 3.7215850248 3.3944553663 3.1857167985 3.0727735729 2.9406342710 2.7911361148 2.7376105066 2.6644481061 2.3648490365 2.0683653964 1.8823647691 1.7134433635 1.5774282748 1.4199038440 1.1523577609 0.9425864301 0.8928917412 0.8787231627 0.7120006439 0.6578132011 0.6171729604 0.5567931101 0.5097009631 0.4703395870 0.4502080215 0.4149043262 0.4119748945 0.3108009614 0.2992566662 0.2643123987 0.2323711079 0.2549461587 0.2508635479 0.2485238999 0.1978133056 0.1956343073 0.1479042385 0.1638856142 0.1699113975 0.1128070530 0.0996912285 0.0832824056 0.0670736649 0.0548735331 0.0346115500 0.0268940478 0.0066422938 0.0117267763 10 1.08233267424329 1.50709140150224 109.17249996206041 1.23079639963155 120.73448998819612 1.08157885267152 108.61835990518919 -52.85523273803373 1.08082613223772 113.19607353203415 -174.04097854779985 1.35339918630745 115.63926517995428 -116.50669564910159 1.46482881132912 126.48061051565632 179.89369885526412 1.53165261757346 103.82412178333760 170.15231637997357 1.23447583085089 118.56525360146046 56.66072976233943 1.08561225791018 109.13473750375928 -77.36188407807930 0.99420599051207 118.17975807311116 12.28938990631491 1.52696671087403 113.63317186248959 43.88255373077347 1.07651721115299 109.73241876078360 -62.81463720685655 1.08456529681322 110.02965562121740 -181.98282944121729 1.08371465907892 111.61724878288716 56.28281156693599 1.34304193837234 118.55675919224018 -120.99747568718665 1.45521851583926 123.12353450935909 178.03178001379567 1.08229400577106 110.50978732152669 120.70427322513950 0.98974518992424 119.25241518723352 0.75175820422395 1.07688114430724 108.69027626091913 1.00131768227295 1.08378484641603 110.48024606998783 smallest SVD of gmat(i,j) is 0.0066422938 Product of SVD of gmat(i,i) is 1.6467343E-14 vector of singular values 2.6642997592 2.1667194772 1.6530421383 0.7969913504 0.3269660039 7.1640974450 5.3231726500 4.5618401658 4.1798767156 3.8032126408 3.7215850248 3.3944553663 3.1857167985 3.0727735729 2.9406342710 2.7911361148 2.7376105066 2.6644481061 2.3648490365 2.0683653964 1.8823647691 1.7134433635 1.5774282748 1.4199038440 1.1523577609 0.9425864301 0.8928917412 0.8787231627 0.7120006439 0.6578132011 0.6171729604 0.5567931101 0.5097009631 0.4703395870 0.4502080215 0.4149043262 0.4119748945 0.3108009614 0.2992566662 0.2643123987 0.2323711079 0.2549461587 0.2508635479 0.2485238999 0.1978133056 0.1956343073 0.1479042385 0.1638856142 0.1699113975 0.1128070530 0.0996912285 0.0832824056 0.0670736649 0.0548735331 0.0346115500 0.0268940478 0.0066422938 0.0117267763 kette( 10) angstroem,degree in Vri2 1 ch2 1.08233267 2 cc3 1.5070914 3 cch3 109.1725 4 oc4 1.2307964 5 occ4 120.73449 6 hc5 1.08157885 7 hcc5 108.61836 8 dih5 -52.8552327 9 hc6 1.08082613 10 hcc6 113.196074 11 dih6 -174.040979 12 nc7 1.35339919 13 ncc7 115.639265 14 dih7 -116.506696 15 cn8 1.46482881 16 cnc8 126.480611 17 dih8 179.893699 18 cc9 1.53165262 19 ccn9 103.824122 20 dih9 170.152316 21 oc10 1.23447583 22 occ10 118.565254 23 dih10 56.6607298 24 hc11 1.08561226 25 hcn11 109.134738 26 dih11 -77.3618841 27 hn12 0.994205991 28 hnc12 118.179758 29 dih12 12.2893899 30 cc13 1.52696671 31 ccn13 113.633172 32 dih13 43.8825537 33 hc14 1.07651721 34 hcc14 109.732419 35 dih14 -62.8146372 36 hc15 1.0845653 37 hcc15 110.029656 38 dih15 -181.982829 39 hc16 1.08371466 40 hcc16 111.617249 41 dih16 56.2828116 42 nc17 1.34304194 43 ncc17 118.556759 44 dih17 -120.997476 45 cn18 1.45521852 46 cnc18 123.123535 47 dih18 178.03178 48 hc19 1.08229401 49 hcn19 110.509787 50 dih19 120.704273 51 hn20 0.98974519 52 hnc20 119.252415 53 dih20 0.751758204 54 hc21 1.07688114 55 hcn21 108.690276 56 dih21 1.00131768 57 hc22 1.08378485 58 hcn22 110.480246 Energy -492.629043 at iter 3kete( 10) iterNT= 2 Diag of Hessian 0.37857910000000 0.33082910000000 0.25585760000000 0.81191960000000 0.64601450000000 0.38049910000000 0.25787470000000 0.20284730000000 0.37970650000000 0.27344520000000 0.19478810000000 0.52479460000000 0.68990220000000 0.14201980000000 0.38201990000000 0.55997960000000 0.06789080000000 0.31592640000000 0.57132500000000 0.42373710000000 0.79506740000000 0.68500910000000 0.16572010000000 0.36332280000000 0.31171980000000 0.25866380000000 0.53203830000000 0.34258490000000 0.05006800000000 0.31787940000000 0.53179020000000 0.41692160000000 0.39510440000000 0.27416070000000 0.21913540000000 0.37040290000000 0.26722090000000 0.21717520000000 0.37250560000000 0.26082290000000 0.21121890000000 0.55268260000000 0.75617380000000 0.15089720000000 0.38695140000000 0.43876760000000 0.05599380000000 0.37368430000000 0.29783740000000 0.21045050000000 0.55010860000000 0.32017920000000 0.04346480000000 0.39383070000000 0.29305890000000 0.21769450000000 0.37040290000000 0.29943150000000 eigenvalues of H -0.00118130291 0.00307208775 0.0159136505 0.0261063897 0.0301608209 0.0584072358 0.0728911321 0.0763725849 0.0831039039 0.1294315 0.142387087 0.14849665 0.149169716 0.182016132 0.191975453 0.207300741 0.213642901 0.22061426 0.238459169 0.262717196 0.266036719 0.273420058 0.276037142 0.281439835 0.290415627 0.306212283 0.326315169 0.347630791 0.350890745 0.35498236 0.35693487 0.366695799 0.36906411 0.375192442 0.380961579 0.381649068 0.385158627 0.393398217 0.395652947 0.400367749 0.406716318 0.40934212 0.413567513 0.430814336 0.466437457 0.48962047 0.49463257 0.513484384 0.530880042 0.545693629 0.563280993 0.59837112 0.677323301 0.796889147 0.828762693 0.926493402 1.16115595 1.27711931 first 10 eigenvector componentes phi psi of H 1 -0.0613297216 -0.00408887669 2 0.694587938 0.0242809912 3 -0.343176249 0.0177278466 4 -0.0632541679 -0.011657973 5 0.0947890189 0.00526568018 6 -0.0515461894 0.0089033081 7 -0.301715846 0.00944204635 8 0.00120568747 0.0139363305 9 -0.10211726 -0.0202529141 10 -0.311917254 -0.00604807953 det of Hessian -4.97501497E-37 grad -0.00000690000000 0.00007110000000 0.00002760000000 -0.00014290000000 0.00057270000000 0.00007100000000 0.00017430000000 -0.00022770000000 0.00024630000000 -0.00034280000000 0.00078980000000 -0.00011800000000 -0.00007120000000 -0.00154700000000 -0.00054690000000 0.00102210000000 0.00153010000000 0.00005760000000 -0.00366210000000 -0.00138680000000 0.00019920000000 -0.00042980000000 0.00235710000000 0.00002730000000 -0.00072310000000 0.00019370000000 0.00011360000000 0.00042230000000 0.00012090000000 -0.00036020000000 0.00076300000000 -0.00363700000000 0.00035000000000 -0.00029950000000 -0.00021970000000 0.00003340000000 -0.00005950000000 0.00081800000000 -0.00039530000000 0.00025870000000 -0.00016440000000 0.00092300000000 -0.00344350000000 0.00613130000000 0.00013790000000 0.00220900000000 -0.00164200000000 -0.00008440000000 -0.00010650000000 0.00080570000000 0.00001920000000 0.00001870000000 0.00096660000000 0.00016510000000 -0.00021840000000 0.00059500000000 0.00094770000000 -0.00007960000000 gradcont 0.00003695858713 -0.00000689553345 -0.00012176754485 -0.00049133000805 0.00045256788031 0.00037551401504 -0.00025532459808 -0.00030487802414 -0.00011709121842 0.00008447361233 0.00002927441589 -0.00015591120531 0.00022936257372 0.00027846148913 0.00014494626215 0.00060033135856 0.00084134319460 -0.00052457360772 -0.00007543253520 -0.00068853076362 -0.00103904892059 0.00095561435188 -0.00019532687872 0.00067775091551 -0.00140099504243 -0.00134568828448 0.00045697822022 -0.00009010452339 -0.00187457334050 -0.00086045653537 0.00020794782521 -0.00212911596826 0.00053693746296 0.00034565067645 0.00090117228815 0.00004873906221 0.00001016583496 0.00107701362862 -0.00028498926610 0.00003349557504 0.00092326860010 0.00134633307825 -0.00111875702926 -0.00103760705455 -0.00003508114145 -0.00035973243383 -0.00005502980809 0.00010880623532 -0.00016495935630 0.00022829581239 -0.00018493617663 0.00027700972013 0.00059100379771 0.00034229100299 -0.00004590419440 0.00056141356893 -0.00031913596080 0.00021826249781 full gradient norm 0.00319942073 projector by dyadic product print rgeq leave out rgrad 0.00000052841827 -0.00000139111623 -0.00000057675896 0.00000221030864 0.00000122409784 0.00000068617878 -0.00000013975319 -0.00000062093802 -0.00000063086942 -0.00000122083571 0.00000366842504 0.00000328813970 0.00000974414392 -0.00000316976139 -0.00000219201885 -0.00001903124354 0.00000932347327 0.00000073417737 -0.00001128857213 -0.00000024730686 -0.00000034268390 -0.00000202556853 0.00000459677926 -0.00000023637807 -0.00000203112300 0.00000068920113 0.00000050873563 0.00000156975827 -0.00000026006352 -0.00000120247562 0.00000017828927 -0.00001205995990 0.00000099241744 -0.00000082635503 -0.00000056166100 0.00000010019396 -0.00000007265383 0.00000228282813 -0.00000108152693 0.00000113880788 -0.00000059056951 0.00000136382968 0.00000200531600 0.00002578056208 0.00000085849052 0.00000352823056 -0.00000416184741 -0.00000038202783 0.00000057168404 0.00000240621731 -0.00000026757892 -0.00000051142656 0.00000269869124 0.00000013788391 -0.00000079857513 0.00000200730009 0.00000365049869 PES reduced grad norm 4.05656483E-05 tang from rgeq is 0.00004070854897 0.00083417179803 -0.00076693395412 -0.00128779314387 -0.00199354794595 -0.00003271124633 -0.00036724721634 0.00106346165407 -0.00005388959007 0.00155031013050 0.00051189397031 0.00231561093517 -0.00184321301425 0.00065407477471 0.00494761180250 0.01172317337712 -0.00501249878584 -0.00025246044714 -0.00623072691116 -0.09277411413962 -0.00058082414953 -0.00323175829052 0.13812868083508 -0.00187836847418 -0.00054812187582 -0.10083916289263 0.00005219155484 -0.00695372032119 -0.00958632392149 -0.00078219704067 0.00875999606214 -0.09300422867611 -0.00081126797591 0.00606558350166 -0.05714384541918 -0.00039760967512 -0.00627244246073 -0.06455555881731 -0.00018843802309 0.00355660116352 -0.06138281526607 0.00095112231154 0.00054668524655 0.15332427374858 -0.00019929713477 0.00052224303254 -0.01707102368062 0.00017450912226 0.00025774199541 -0.00080034781075 0.00038472673709 -0.00084501611577 -0.02357214180606 0.00020655781769 -0.00054320646939 -0.00033091507825 -0.00030865243921 0.00100504799416 test: rgeq*tang gives -1.83799532E-19 -1.61902407E-19 -2.03613817E-19 2.55062796E-19 -2.91951081E-18 -2.36236166E-19 2.90572006E-19 6.21510425E-19 -6.04305068E-19 1.14714731E-18 -2.5631217E-18 -1.36065255E-18 1.22072006E-18 7.65929543E-19 3.33879212E-18 1.84452012E-18 -3.25684168E-19 -2.53003447E-18 9.3605611E-18 8.15862135E-18 3.58803156E-18 2.64528389E-18 1.71708931E-17 4.85270469E-18 6.90670665E-18 -1.57296136E-17 1.42934295E-17 -1.57555804E-17 -2.37897144E-20 2.05336668E-18 4.203401E-18 2.7547629E-17 -5.57109451E-18 2.73750461E-18 7.07394272E-18 -1.59532038E-18 -3.62185994E-19 4.09371023E-18 1.69406589E-20 1.20101331E-18 -4.29842751E-18 2.21075599E-19 8.28737036E-18 -2.46012249E-17 -1.27393755E-18 -3.62191288E-18 -3.64224167E-19 2.68678851E-18 5.44811592E-18 -2.71050543E-19 1.16615261E-18 -6.39933392E-19 -3.45504739E-18 -2.80367906E-19 2.37169225E-19 -2.31748214E-18 8.47032947E-21 tang * gmat * told -0.998663429 tcov is -0.00028686761384 -0.00134898018535 -0.00239079138735 -0.00147551907152 -0.00427472941641 0.04063612813547 0.09404768122903 -0.27679341256150 0.16426764631719 -0.27768676066162 0.46681225365221 -0.33115888721183 -1.23800235021040 -0.25038379025066 -0.17087772733722 1.89453093247784 1.15426030725958 -0.23144474126757 -3.28526639815488 -0.91749627530021 0.03540922705783 -0.25146718741340 1.00929180858706 0.13274437143358 -0.07965974862167 0.11264452832711 0.00364879850208 0.09821213121830 0.39988592433757 -0.06984182058905 1.20601527889801 -1.30971171970465 0.04504951562687 -0.02061057235031 -0.31344893886760 0.06498074853571 -0.13797934147708 0.08557575238433 -0.12865495248121 0.07021143040523 -0.07064544520903 -0.03449880060492 -0.90532684249784 3.85976944812702 -0.00422985185968 0.49020412574981 -1.45249811109006 -0.14150623866940 0.04028199468793 0.36339713682626 -0.05546165213503 -0.12279050293164 0.50710714583668 0.10169616463450 -0.20912418565141 0.33745849756596 0.68895877549530 -0.23949400394044 detK is 1.90894866E-34 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 10 |rgnorm| 4.05656483E-05 pred-step length 0.351111 pred-step by tangent would be -0.00001429321934 -0.00029288689418 0.00026927894757 0.00045215833854 0.00069995661285 0.00001148527841 0.00012894453738 -0.00037339308482 0.00001892122786 -0.00054433094023 -0.00017973160381 -0.00081303647106 0.00064717236464 -0.00022965284822 -0.00173716092759 -0.00411613512762 0.00175994346120 0.00008864164006 0.00218767675650 0.03257401198968 0.00020393374796 0.00113470588514 -0.04849849925669 0.00065951583334 0.00019245161994 0.03540573932240 -0.00001832502901 0.00244152769569 0.00336586377840 0.00027463798515 -0.00307573097738 0.03265480773470 0.00028484511029 -0.00212969308885 0.02006383270897 0.00013960513064 0.00220232354483 0.02266616681190 0.00006616266273 -0.00124876179112 0.02155218165089 -0.00033394950593 -0.00019194720360 -0.05383383908014 0.00006997541629 -0.00018336527340 0.00599382419553 -0.00006127207243 -0.00009049604975 0.00028101092018 -0.00013508178939 0.00029669445343 0.00827643828167 -0.00007252472193 0.00019072576667 0.00011618792404 0.00010837126658 -0.00035288340628 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0413308073 Ag is ... 0.00000758518315 0.00015573232174 -0.00014308810166 -0.00024021716170 -0.00037193177975 -0.00000611357391 -0.00006845925533 0.00019836081918 -0.00001002880959 0.00028921039133 0.00009539854701 0.00043178668344 -0.00034425325880 0.00012206662308 0.00092282473625 0.00218849757366 -0.00093457676407 -0.00004700918053 -0.00116243744592 -0.01731217400204 -0.00010828864172 -0.00060281468061 0.02576094727364 -0.00035027837403 -0.00010231129184 -0.01881682513108 0.00000979313943 -0.00129728659347 -0.00179016388643 -0.00014592624791 0.00163449520345 -0.01735530162886 -0.00015135699681 0.00113156287193 -0.01065754819585 -0.00007417068333 -0.00117014667711 -0.01204008501811 -0.00003518378103 0.00066349031529 -0.01144829645107 0.00017734818802 0.00010190220582 0.02859451481554 -0.00003715615394 0.00009745897048 -0.00318386525319 0.00003254609623 0.00004804790965 -0.00014926632695 0.00007175953009 -0.00015760768880 -0.00439574665081 0.00003853552413 -0.00010130252229 -0.00006172509640 -0.00005759068523 0.00018740207633 tang*gmat*Ag -0.186525863 pred-step length set to 0.351111 pred-step by Branin used -0.00001427813373 -0.00029314610763 0.00026934498620 0.00045217797535 0.00070011383842 0.00001150801822 0.00012886576149 -0.00037338878276 0.00001887794687 -0.00054440144189 -0.00017957552047 -0.00081278301231 0.00064801257524 -0.00022977475086 -0.00173709912264 -0.00411956579159 0.00175922080665 0.00008848874879 0.00218813929461 0.03258794556376 0.00020383946933 0.00113472126577 -0.04849167685845 0.00065935408134 0.00019258787536 0.03542025819416 -0.00001843432805 0.00244197550715 0.00336975375099 0.00027468743224 -0.00307672743516 0.03266912778588 0.00028491012001 -0.00213002187179 0.02006146659620 0.00013961679166 0.00220265093285 0.02266391471730 0.00006622895200 -0.00124893536041 0.02154994869513 -0.00033383520154 -0.00019181782344 -0.05382550407138 0.00006994169084 -0.00018345400319 0.00599321769415 -0.00006126384891 -0.00009044402303 0.00028097470234 -0.00013507810516 0.00029667624543 0.00827442888176 -0.00007253817819 0.00019068899617 0.00011618957163 0.00010840707325 -0.00035276035588 along NT |Ag| = 0.186525865 at node 10 ketten-point nach predictor phi & psi is { 172.019468, -124.08145 }, smallest SVD of gmat(i,j) is 0.00659834952 Product of SVD of gmat(i,i) is 1.62008554E-14 vector of singular values 2.6648955353 2.1667053727 1.6524303638 0.7971984674 0.3270206023 7.1252495496 5.3221925826 4.5796072970 4.1761503636 3.7209522215 3.8013282258 3.3929265795 3.1895151597 3.0741760620 2.9447216277 2.7899762310 2.7361758880 2.6596344453 2.3658868230 2.0679738806 1.8831443661 1.7115501713 1.5834569968 1.4142139087 1.1529938218 0.9468544459 0.8941732432 0.8773239975 0.7135232466 0.6579534068 0.6151505822 0.5567640051 0.5105006110 0.4705216919 0.4503142609 0.4151663458 0.4115000834 0.3107595120 0.2995897375 0.2641023375 0.2319348935 0.2547135127 0.2486339882 0.2513771135 0.1976792857 0.1954637882 0.1647049804 0.1702360556 0.1468512847 0.1115171833 0.0998329343 0.0824128861 0.0662273592 0.0550961298 0.0347081003 0.0270237073 0.0065983495 0.0118695220 11 1.08232511858232 1.50693627530402 109.18793229312216 1.23103568184751 120.77460355662718 1.08158494245088 108.62574336950372 -52.87662633956905 1.08083612201432 113.16488162681135 -174.05126746730656 1.35296908017472 115.67639356587456 -116.51986077266642 1.46390957830569 126.24457678054328 179.99449478349743 1.53169944379024 103.94949293087677 172.01946813824270 1.23458369802395 118.63026834141617 53.88236131531566 1.08596117297082 109.14577197628847 -75.33245275856942 0.99419623548837 118.31967296442912 12.48246257574035 1.52711206916449 113.45688836437726 45.75435688777787 1.07666797905542 109.61037749631431 -61.66519983114777 1.08463917881791 110.15585822438808 -180.68428277061275 1.08374970592166 111.54569005729680 57.51753268545516 1.34286528043864 118.54576884043657 -124.08144992453035 1.45525552737827 123.11302336916000 178.37516609603372 1.08226158634702 110.50460526068480 120.72037188985826 0.98967370968838 119.26941348410996 1.22584806070244 1.07684275876666 108.70120193568374 1.00797485440236 1.08384221295338 110.46003439025978 smallest SVD of gmat(i,j) is 0.00659834952 Product of SVD of gmat(i,i) is 1.62008554E-14 vector of singular values 2.6648955353 2.1667053727 1.6524303638 0.7971984674 0.3270206023 7.1252495496 5.3221925826 4.5796072970 4.1761503636 3.7209522215 3.8013282258 3.3929265795 3.1895151597 3.0741760620 2.9447216277 2.7899762310 2.7361758880 2.6596344453 2.3658868230 2.0679738806 1.8831443661 1.7115501713 1.5834569968 1.4142139087 1.1529938218 0.9468544459 0.8941732432 0.8773239975 0.7135232466 0.6579534068 0.6151505822 0.5567640051 0.5105006110 0.4705216919 0.4503142609 0.4151663458 0.4115000834 0.3107595120 0.2995897375 0.2641023375 0.2319348935 0.2547135127 0.2486339882 0.2513771135 0.1976792857 0.1954637882 0.1647049804 0.1702360556 0.1468512847 0.1115171833 0.0998329343 0.0824128861 0.0662273592 0.0550961298 0.0347081003 0.0270237073 0.0065983495 0.0118695220 kette( 11) angstroem,degree in Vri2 1 ch2 1.08232512 2 cc3 1.50693628 3 cch3 109.187932 4 oc4 1.23103568 5 occ4 120.774604 6 hc5 1.08158494 7 hcc5 108.625743 8 dih5 -52.8766263 9 hc6 1.08083612 10 hcc6 113.164882 11 dih6 -174.051267 12 nc7 1.35296908 13 ncc7 115.676394 14 dih7 -116.519861 15 cn8 1.46390958 16 cnc8 126.244577 17 dih8 179.994495 18 cc9 1.53169944 19 ccn9 103.949493 20 dih9 172.019468 21 oc10 1.2345837 22 occ10 118.630268 23 dih10 53.8823613 24 hc11 1.08596117 25 hcn11 109.145772 26 dih11 -75.3324528 27 hn12 0.994196235 28 hnc12 118.319673 29 dih12 12.4824626 30 cc13 1.52711207 31 ccn13 113.456888 32 dih13 45.7543569 33 hc14 1.07666798 34 hcc14 109.610377 35 dih14 -61.6651998 36 hc15 1.08463918 37 hcc15 110.155858 38 dih15 -180.684283 39 hc16 1.08374971 40 hcc16 111.54569 41 dih16 57.5175327 42 nc17 1.34286528 43 ncc17 118.545769 44 dih17 -124.08145 45 cn18 1.45525553 46 cnc18 123.113023 47 dih18 178.375166 48 hc19 1.08226159 49 hcn19 110.504605 50 dih19 120.720372 51 hn20 0.98967371 52 hnc20 119.269413 53 dih20 1.22584806 54 hc21 1.07684276 55 hcn21 108.701202 56 dih21 1.00797485 57 hc22 1.08384221 58 hcn22 110.460034 Energy -492.629655 at iter 3kete( 11) iterNT= 1 Diag of Hessian 0.37859040000000 0.33104830000000 0.25581420000000 0.81099040000000 0.64481420000000 0.38047620000000 0.25784610000000 0.20281590000000 0.37970030000000 0.27344630000000 0.19494130000000 0.52594950000000 0.68822830000000 0.14332020000000 0.38342340000000 0.55505390000000 0.06979850000000 0.31656210000000 0.58714620000000 0.41824860000000 0.79414060000000 0.69051380000000 0.16645390000000 0.36260870000000 0.31125690000000 0.25741880000000 0.53212670000000 0.34241280000000 0.05005430000000 0.31778270000000 0.53244190000000 0.41656550000000 0.39474050000000 0.27391470000000 0.22087270000000 0.37014860000000 0.26647000000000 0.21722300000000 0.37248740000000 0.26110920000000 0.21118880000000 0.55336070000000 0.75851820000000 0.15109340000000 0.38692260000000 0.43936340000000 0.05617760000000 0.37376280000000 0.29781420000000 0.21044070000000 0.55037900000000 0.32019790000000 0.04349660000000 0.39393690000000 0.29300490000000 0.21762440000000 0.37028880000000 0.29960190000000 eigenvalues of H -0.000704792817 0.00367990293 0.0162122019 0.0262323921 0.0302356551 0.0586892693 0.0736765125 0.0763975917 0.0830880801 0.130058006 0.142539555 0.148796965 0.14950774 0.182062622 0.192354533 0.207483665 0.213563163 0.220489965 0.237812814 0.262893807 0.26608305 0.27371016 0.276047636 0.281302195 0.289530672 0.307049643 0.327240554 0.348051869 0.351433749 0.354983698 0.356975208 0.367534353 0.369561355 0.375115286 0.381015983 0.381636016 0.385509488 0.393453539 0.395683197 0.400284326 0.406733006 0.409400662 0.413587249 0.431556139 0.466806805 0.489752034 0.494784046 0.514426711 0.531250813 0.545807904 0.560782641 0.599016577 0.677394077 0.798899871 0.82715047 0.933990561 1.15831066 1.27920795 first 10 eigenvector componentes phi psi of H 1 0.0621639448 -0.00356408362 2 -0.700692434 0.0215513497 3 0.34755983 0.0165668124 4 0.0643216729 -0.0118969661 5 -0.0971934778 0.00430503494 6 0.0522594618 0.00982701687 7 0.309841006 0.00805968676 8 0.000434392656 0.0144416563 9 0.103278664 -0.0193181712 10 0.311592722 -0.0084622659 det of Hessian -3.82509497E-37 grad -0.00001360000000 0.00006660000000 0.00003430000000 -0.00015800000000 0.00055420000000 0.00007050000000 0.00017580000000 -0.00023620000000 0.00025820000000 -0.00036320000000 0.00079520000000 -0.00014810000000 -0.00018930000000 -0.00154250000000 -0.00053140000000 0.00118850000000 0.00162960000000 0.00008280000000 -0.00374000000000 -0.00135210000000 0.00018000000000 -0.00042700000000 0.00238860000000 0.00003330000000 -0.00072320000000 0.00020270000000 0.00011310000000 0.00042470000000 0.00013830000000 -0.00040510000000 0.00077520000000 -0.00377250000000 0.00034170000000 -0.00031580000000 -0.00021950000000 0.00004390000000 -0.00009930000000 0.00082410000000 -0.00039400000000 0.00023180000000 -0.00017130000000 0.00083200000000 -0.00328400000000 0.00638690000000 0.00012370000000 0.00218020000000 -0.00170860000000 -0.00010200000000 -0.00010950000000 0.00081430000000 -0.00000960000000 0.00000050000000 0.00098370000000 0.00015960000000 -0.00020410000000 0.00062140000000 0.00099500000000 -0.00013350000000 gradcont 0.00002010842075 -0.00000201037100 -0.00011080186177 -0.00051274943567 0.00044248037194 0.00035102813492 -0.00024297356084 -0.00027653388213 -0.00012138445452 0.00008507251205 0.00001415664653 -0.00017949741438 0.00022653243038 0.00027594805554 0.00020656905039 0.00060389164858 0.00085563569593 -0.00048278993132 -0.00009859225396 -0.00068386834891 -0.00103271680717 0.00093529512246 -0.00025156658350 0.00068521029228 -0.00143172628548 -0.00136380385911 0.00045640803058 -0.00007355097537 -0.00185424159925 -0.00091505008907 0.00022940695863 -0.00213734235666 0.00049808046782 0.00036690021167 0.00092616745049 0.00004704029338 0.00001042874522 0.00104649548271 -0.00023420837394 0.00000370759778 0.00093088364226 0.00125612208176 -0.00111620328274 -0.00098401639998 -0.00003298069118 -0.00035902357519 -0.00005925219865 0.00009812458076 -0.00014556212354 0.00019960051931 -0.00018062326831 0.00028160204609 0.00048106335242 0.00028423577285 -0.00002663050245 0.00047714580688 -0.00027572545638 0.00018274816482 full gradient norm 0.00319123465 projector by dyadic product print rgeq leave out rgrad -0.00000628722658 -0.00000476258195 0.00000656189394 -0.00001514875379 -0.00000837922382 0.00000128081715 0.00000407590703 -0.00001265608162 0.00001511332507 -0.00002693850517 0.00002130684093 -0.00002870006164 -0.00010961598623 -0.00002270395252 0.00000482802306 0.00016357698109 0.00013249876657 0.00002681945868 -0.00014602403074 0.00001286698275 -0.00001643622382 -0.00000588511709 0.00007272030860 0.00000619230544 -0.00001335664947 0.00001269397349 0.00000176932886 0.00001051964361 0.00001902614394 -0.00005169131234 0.00002425381958 -0.00020399265539 -0.00000187426824 -0.00002177607576 -0.00000377318423 0.00001111860193 -0.00004079781267 0.00002108182957 -0.00000591867976 -0.00002175150585 -0.00001004073795 -0.00007528823276 0.00010786604193 0.00037643066372 -0.00001120806129 0.00000906278931 -0.00009625954412 -0.00001929001102 -0.00000409519697 0.00002351181269 -0.00002876450964 -0.00001841234504 0.00003480460815 -0.00000279400275 0.00001011382816 0.00003763894974 0.00006564736469 PES reduced grad norm 0.000560515057 tang from rgeq is 0.00002744036851 0.00084499003069 -0.00062097470164 -0.00131794386762 -0.00199952078906 -0.00002243698644 -0.00044663063152 0.00101767619756 -0.00003905799051 0.00146041497472 0.00068903035034 0.00239870383450 -0.00191762685173 0.00047955218222 0.00527829318154 0.01114930134498 -0.00379864059574 -0.00003002369538 -0.00704801846911 -0.08555239444501 -0.00045608595260 -0.00426505453632 0.14034301602614 -0.00182800449164 -0.00020080313183 -0.09383945275236 -0.00000474071703 -0.00730158723634 -0.00528460801692 -0.00121913683759 0.00814126815644 -0.08619790167210 -0.00083029265257 0.00574522670635 -0.05778303622034 -0.00036111261263 -0.00612761468131 -0.06569390396251 0.00004935066407 0.00299016397274 -0.06260370110152 0.00077756683288 0.00160057949346 0.15603794590281 -0.00015729885713 0.00049998771727 -0.01784316851972 0.00017053965910 0.00018257488608 -0.00054007449574 0.00034398710651 -0.00072467938925 -0.02389033877488 0.00020960534998 -0.00049922025433 -0.00013492327375 -0.00026748389589 0.00089977520682 test: rgeq*tang gives 7.64182537E-20 -1.37715646E-19 -4.8244482E-19 -6.74661742E-19 -7.07907786E-19 -6.7676609E-20 -2.62077288E-19 5.67776772E-19 4.20445979E-19 -8.06110668E-19 -2.68191807E-19 -1.51063032E-18 -8.74210793E-19 -1.75886391E-18 -6.17698777E-19 8.43274239E-19 -2.36279841E-18 2.40247661E-18 3.34662717E-18 -7.34674027E-18 -2.70372917E-18 4.28344561E-18 2.63500833E-17 8.30886382E-18 -1.87617798E-18 1.92253186E-17 -3.73242421E-18 7.01065348E-19 -8.49120751E-19 -1.90021254E-18 4.86175736E-18 9.97338944E-18 1.26504371E-18 7.19660368E-19 7.84341921E-18 -3.37845708E-18 -6.2087515E-18 7.26426043E-18 3.60941915E-18 -5.20766444E-18 -1.13858831E-17 2.15993402E-18 8.46185914E-18 -1.37354863E-17 -2.71050543E-20 -2.32087028E-18 8.88537562E-19 -6.58991633E-19 2.79182059E-18 1.08420217E-18 -9.57676626E-19 -1.30739535E-18 -4.84206384E-18 -9.5714723E-20 3.7947076E-19 -2.71050543E-20 1.28579601E-18 tang * gmat * told -0.997041689 tcov is -0.00024273917552 -0.00126091861736 -0.00213431685631 -0.00147269010807 -0.00419127448088 0.04179395785260 0.08760000523393 -0.28555980447489 0.16302239298189 -0.27474441684873 0.46082429656034 -0.33358087086746 -1.25806108593554 -0.23391320331661 -0.16395504612615 1.91323904601848 1.16790935473370 -0.21876923756737 -3.15526395070283 -0.91108410963827 0.03478021088308 -0.26175254164918 1.02824430762861 0.13420952375307 -0.08888964876761 0.11683279052579 0.00253939480672 0.09318845431683 0.39127590519423 -0.08295780295267 1.19246663137511 -1.27006515223199 0.04067242968020 -0.02006974791750 -0.30986878453137 0.06546381976695 -0.14510498995242 0.07750802898665 -0.12753547144918 0.05592204275208 -0.06329082684516 -0.03633500282697 -0.81075902039298 3.86060458932688 -0.00118816310015 0.46753124432018 -1.43686153617906 -0.14017423719494 0.04636137048641 0.36065846788351 -0.05734336423733 -0.11611898743775 0.51026660823191 0.10617066258914 -0.21077345156804 0.35017296940779 0.69078793085914 -0.24829130530534 detK is 2.49535946E-34 dstep by linsolve dstep norm Chartesian whould be 0.00682548373 dstep norm by gmat whould be 0.0118677219 dstep is 0.00001363394152 0.00002294368642 -0.00005337022807 0.00003149107660 -0.00019629542947 0.00001091273055 -0.00005225390146 0.00013019115530 -0.00000894472349 0.00010367442091 0.00014976551395 0.00001950657681 0.00009630429436 -0.00007484149575 0.00001891852296 0.00037200645350 -0.00001837913348 0.00006356879106 -0.00026824600002 -0.00344422072602 -0.00002107166894 0.00026597726318 -0.00114403911710 0.00001299143940 -0.00009985395337 -0.00361305060070 0.00002569203946 0.00013167991263 -0.00130531878878 0.00007600632979 0.00041346951859 -0.00346877978728 0.00001289454847 0.00003758912628 0.00039352898453 -0.00003237809499 -0.00002129256090 0.00048896597085 -0.00005151447548 0.00022280097110 0.00034908301300 0.00019483851363 -0.00046511077772 -0.00185025927351 0.00001396725621 0.00020454270393 0.00071124019966 0.00004407363458 -0.00004619317581 0.00001703108108 0.00003482797844 -0.00005249307999 0.00107738353311 0.00004814860985 -0.00006687684931 0.00005080148910 -0.00004600307467 0.00021300496874 dstep phi & psi is -0.00344422072602 -0.00185025927351 point nach dstep addition in Bohr/radian 2.04531223176159 2.84772055133379 1.90563553696939 2.32635240031242 2.10771817309585 2.04391078000490 1.89582460563662 -0.92274102866803 2.04247585663155 1.97520344113856 -3.03761789552818 2.55676120559597 2.01903022321225 -2.03373004019073 2.76640783109469 2.20375551699254 3.14147816596712 2.89455679534524 1.81399264736841 2.99886185255883 2.33300461821562 2.07075473630652 0.93928056729951 2.05218273806191 1.90485321690736 -1.31841237465590 1.87878479269292 2.06519952702807 0.21655475022723 2.88590034889649 1.98060971520530 0.79509538885102 2.03462104516060 1.91309955597158 -1.07586723363213 2.04963916097339 1.92256110892172 -3.15304665055236 2.04793916397509 1.94706234379910 1.00421939822130 2.53784311811744 2.06854885376866 -2.16748008432928 2.75004908934167 2.14893213593566 3.11394516825096 2.04522261289782 1.92862299229961 2.10698497846977 1.87024759119732 2.08159145301508 0.02247246815582 2.03498658509651 1.89712698310725 0.01764328133945 2.04811948837711 1.92810428201079 ketten-point nach dstep addition phi & psi { 171.822129, -124.187462 }, Nr j in vri2 is = 11 hypo |dstep| 0.0118677219 rg 0.000560515057 smallest SVD of gmat(i,j) is 0.00659954225 Product of SVD of gmat(i,i) is 1.61894113E-14 vector of singular values 2.6647340012 2.1667143183 1.6525804650 0.7971247628 0.3269994463 7.1307335966 5.3209103132 4.5782169922 4.1761675177 3.7210539614 3.8013850777 3.3930665036 3.1894480284 3.0741490152 2.9444857499 2.7898241772 2.7360897170 2.6596219941 2.3657892430 2.0679050582 1.8833401579 1.7116512165 1.5830930360 1.4144078638 1.1529115218 0.9469494217 0.8942409789 0.8772643782 0.7134701319 0.6579507922 0.6152054356 0.5568264104 0.5104673526 0.4704340525 0.4503082273 0.4151476933 0.4115214899 0.3108101402 0.2996156140 0.2641232243 0.2319302129 0.2547306154 0.2486305641 0.2513516435 0.1976716082 0.1954601613 0.1646260586 0.1702180087 0.1467541158 0.1115818785 0.0998580419 0.0824151720 0.0662342313 0.0550790581 0.0346842633 0.0270079020 0.0065995422 0.0118800847 11 1.08233233335154 1.50694841657677 109.18487440427867 1.23105234620314 120.76335665689389 1.08159071721766 108.62274944146351 -52.86916693578245 1.08083138867175 113.17082173361921 -174.04268653537395 1.35297940260787 115.68191139553312 -116.52414887453878 1.46391958955423 126.26589118044539 179.99344173670971 1.53173308293682 103.93412356708504 171.82212882540139 1.23457254737993 118.64550771616105 53.81681270180037 1.08596804774265 109.14005076614858 -75.53946531076015 0.99420983112653 118.32721766772814 12.40767331764461 1.52715228997136 113.48057842293356 45.55561044436709 1.07667480255479 109.61253119462249 -61.64265228104322 1.08462204507248 110.15463825050422 -180.65626708394063 1.08372244564248 111.55845561271119 57.53753366895450 1.34296838451234 118.51911995566081 -124.18746197272890 1.45526291852998 123.12474280291610 178.41591715800988 1.08228490910382 110.50195858664817 120.72134769893202 0.98969213985595 119.26640585214973 1.28757759054468 1.07686823790693 108.69737017444162 1.01088556534322 1.08381786918113 110.47223867607863 smallest SVD of gmat(i,j) is 0.00659954225 Product of SVD of gmat(i,i) is 1.61894113E-14 vector of singular values 2.6647340012 2.1667143183 1.6525804650 0.7971247628 0.3269994463 7.1307335966 5.3209103132 4.5782169922 4.1761675177 3.7210539614 3.8013850777 3.3930665036 3.1894480284 3.0741490152 2.9444857499 2.7898241772 2.7360897170 2.6596219941 2.3657892430 2.0679050582 1.8833401579 1.7116512165 1.5830930360 1.4144078638 1.1529115218 0.9469494217 0.8942409789 0.8772643782 0.7134701319 0.6579507922 0.6152054356 0.5568264104 0.5104673526 0.4704340525 0.4503082273 0.4151476933 0.4115214899 0.3108101402 0.2996156140 0.2641232243 0.2319302129 0.2547306154 0.2486305641 0.2513516435 0.1976716082 0.1954601613 0.1646260586 0.1702180087 0.1467541158 0.1115818785 0.0998580419 0.0824151720 0.0662342313 0.0550790581 0.0346842633 0.0270079020 0.0065995422 0.0118800847 kette( 11) angstroem,degree in Vri2 1 ch2 1.08233233 2 cc3 1.50694842 3 cch3 109.184874 4 oc4 1.23105235 5 occ4 120.763357 6 hc5 1.08159072 7 hcc5 108.622749 8 dih5 -52.8691669 9 hc6 1.08083139 10 hcc6 113.170822 11 dih6 -174.042687 12 nc7 1.3529794 13 ncc7 115.681911 14 dih7 -116.524149 15 cn8 1.46391959 16 cnc8 126.265891 17 dih8 179.993442 18 cc9 1.53173308 19 ccn9 103.934124 20 dih9 171.822129 21 oc10 1.23457255 22 occ10 118.645508 23 dih10 53.8168127 24 hc11 1.08596805 25 hcn11 109.140051 26 dih11 -75.5394653 27 hn12 0.994209831 28 hnc12 118.327218 29 dih12 12.4076733 30 cc13 1.52715229 31 ccn13 113.480578 32 dih13 45.5556104 33 hc14 1.0766748 34 hcc14 109.612531 35 dih14 -61.6426523 36 hc15 1.08462205 37 hcc15 110.154638 38 dih15 -180.656267 39 hc16 1.08372245 40 hcc16 111.558456 41 dih16 57.5375337 42 nc17 1.34296838 43 ncc17 118.51912 44 dih17 -124.187462 45 cn18 1.45526292 46 cnc18 123.124743 47 dih18 178.415917 48 hc19 1.08228491 49 hcn19 110.501959 50 dih19 120.721348 51 hn20 0.98969214 52 hnc20 119.266406 53 dih20 1.28757759 54 hc21 1.07686824 55 hcn21 108.69737 56 dih21 1.01088557 57 hc22 1.08381787 58 hcn22 110.472239 Energy -492.629648 at iter 3kete( 11) iterNT= 2 Diag of Hessian 0.37857470000000 0.33102650000000 0.25582720000000 0.81088330000000 0.64526310000000 0.38046240000000 0.25786700000000 0.20284220000000 0.37971200000000 0.27341450000000 0.19491390000000 0.52592220000000 0.68850790000000 0.14328970000000 0.38349460000000 0.55650080000000 0.06977130000000 0.31657850000000 0.58799160000000 0.41865670000000 0.79411620000000 0.69022720000000 0.16650180000000 0.36257750000000 0.31126930000000 0.25742160000000 0.53207250000000 0.34242280000000 0.05016160000000 0.31769400000000 0.53337710000000 0.41649180000000 0.39473440000000 0.27402250000000 0.22085610000000 0.37017930000000 0.26647530000000 0.21725450000000 0.37255150000000 0.26106570000000 0.21110620000000 0.55298000000000 0.75914330000000 0.15129460000000 0.38689320000000 0.43910740000000 0.05615330000000 0.37370910000000 0.29785480000000 0.21048120000000 0.55031970000000 0.32029990000000 0.04353840000000 0.39387460000000 0.29304110000000 0.21764280000000 0.37034320000000 0.29953350000000 eigenvalues of H -0.000655609611 0.00370611451 0.016248953 0.0262452658 0.0302469955 0.0586957481 0.073864335 0.0764148952 0.0831096249 0.130046955 0.142513789 0.148792199 0.149478338 0.18205202 0.192291882 0.207457819 0.213554083 0.220473488 0.237838423 0.262892735 0.266085004 0.273748786 0.276091191 0.281299547 0.289515035 0.307154081 0.327335989 0.348062643 0.351465698 0.354987482 0.356967343 0.367550497 0.369593174 0.375150686 0.380981569 0.381626069 0.38554077 0.393424536 0.395675322 0.400294749 0.406729923 0.409413868 0.413589673 0.431597637 0.466680491 0.489746365 0.494754055 0.514569234 0.531198189 0.545750145 0.560848396 0.598926742 0.678161298 0.798974399 0.827201691 0.934357075 1.15935654 1.28061516 first 10 eigenvector componentes phi psi of H 1 0.0621777084 0.00354293783 2 -0.700774092 -0.0216877114 3 0.347609821 -0.0166450195 4 0.0643178485 0.011935397 5 -0.0969053204 -0.00436765143 6 0.0522833548 -0.00981091597 7 0.309384686 -0.00809386528 8 0.000251174943 -0.0144613343 9 0.103269217 0.0193537954 10 0.312148806 0.00842724877 det of Hessian -3.61904172E-37 grad -0.00000710000000 0.00007350000000 0.00002850000000 -0.00014770000000 0.00059150000000 0.00007320000000 0.00018010000000 -0.00023520000000 0.00025450000000 -0.00035400000000 0.00081570000000 -0.00012200000000 -0.00007400000000 -0.00159770000000 -0.00056470000000 0.00105670000000 0.00158010000000 0.00005950000000 -0.00378270000000 -0.00143210000000 0.00020570000000 -0.00044390000000 0.00243440000000 0.00002820000000 -0.00074680000000 0.00020010000000 0.00011720000000 0.00043610000000 0.00012490000000 -0.00037200000000 0.00078830000000 -0.00375630000000 0.00036150000000 -0.00030940000000 -0.00022680000000 0.00003440000000 -0.00006140000000 0.00084490000000 -0.00040820000000 0.00026700000000 -0.00017000000000 0.00095320000000 -0.00355590000000 0.00633230000000 0.00014250000000 0.00228110000000 -0.00169580000000 -0.00008720000000 -0.00011000000000 0.00083200000000 0.00001980000000 0.00001930000000 0.00099830000000 0.00017050000000 -0.00022560000000 0.00061440000000 0.00097870000000 -0.00008220000000 gradcont 0.00003819166465 -0.00000676269478 -0.00012585056405 -0.00050770749656 0.00046744430637 0.00038655667432 -0.00025935502443 -0.00030515697810 -0.00012084910623 0.00008682525003 0.00003594219089 -0.00010103960468 0.00022393092268 0.00027376120559 0.00022194091537 0.00055485802871 0.00085022221908 -0.00046661995843 -0.00023394106319 -0.00066916138127 -0.00117098829107 0.00106482504308 -0.00018028138014 0.00065291022862 -0.00145753798317 -0.00143095005985 0.00040926672151 -0.00009924999906 -0.00190576528254 -0.00097252863669 0.00026038358221 -0.00211659864169 0.00057612633359 0.00033254482936 0.00086988060300 0.00001964628621 0.00001870921969 0.00105388820295 -0.00028520226519 0.00005014834217 0.00085981669971 0.00148146723418 -0.00124514494397 -0.00111587752918 -0.00001702645540 -0.00040767617920 -0.00004230939595 0.00011205092954 -0.00017577546768 0.00026300115760 -0.00021028990094 0.00032221164489 0.00066233809571 0.00035352141350 -0.00004316629562 0.00060753342560 -0.00033165380476 0.00023210867199 full gradient norm 0.00334439657 projector by dyadic product print rgeq leave out rgrad 0.00000057234278 -0.00000137148302 -0.00000060198987 0.00000217524782 0.00000125873277 0.00000057730710 -0.00000006777364 -0.00000066441802 -0.00000053925666 -0.00000120451374 0.00000375448268 0.00000327083820 0.00000960207998 -0.00000317551878 -0.00000210562314 -0.00001861852562 0.00000938623776 0.00000076689318 -0.00001200808552 -0.00000001753495 -0.00000039500097 -0.00000207888110 0.00000464840957 -0.00000024058101 -0.00000205362292 0.00000075136940 0.00000039519521 0.00000155437856 -0.00000023855643 -0.00000121419273 0.00000042976521 -0.00001232900349 0.00000103217095 -0.00000091890740 -0.00000046588789 0.00000000673925 -0.00000002125773 0.00000239739332 -0.00000103670539 0.00000098135625 -0.00000081161345 0.00000130036777 0.00000274423376 0.00002629564093 0.00000095850382 0.00000320788397 -0.00000418069804 -0.00000042315748 0.00000058756150 0.00000232872522 -0.00000030682936 -0.00000054226582 0.00000274738297 0.00000012107750 -0.00000085326916 0.00000193539505 0.00000365105765 PES reduced grad norm 4.10038403E-05 tang from rgeq is 0.00003083973319 0.00086895816212 -0.00064668885723 -0.00130693444335 -0.00208278005778 -0.00002199004346 -0.00045295343362 0.00104398370568 -0.00004371873673 0.00148601374887 0.00069743554352 0.00237157902875 -0.00200339567093 0.00048066940790 0.00527864672798 0.01164147604099 -0.00370533459176 -0.00000297659885 -0.00717569335345 -0.08851632756010 -0.00042039567959 -0.00436970762855 0.13892313558251 -0.00180026522610 -0.00026447216189 -0.09694375700676 0.00001481647027 -0.00727671673920 -0.00603474016268 -0.00124071541687 0.00840461923150 -0.08925308959975 -0.00084810017262 0.00585095027674 -0.05761342254995 -0.00036221281802 -0.00622486134573 -0.06555282054361 0.00003100447207 0.00305306866047 -0.06245926638030 0.00073507558298 0.00172219414855 0.15434890805113 -0.00014171526198 0.00049440558439 -0.01757582196816 0.00016926107908 0.00017499281547 -0.00055582988453 0.00034671867690 -0.00070607176042 -0.02354995653217 0.00020676212008 -0.00050869350813 -0.00015580683209 -0.00026772448989 0.00089296150680 test: rgeq*tang gives -1.43707742E-19 4.61679278E-19 -1.12809238E-19 -3.87835211E-19 2.89685268E-18 1.49018242E-19 6.09771078E-19 2.00482111E-19 6.96472841E-19 -5.64706278E-19 9.32900912E-19 -1.80529191E-18 -1.01207202E-19 -3.19352597E-18 -2.68572972E-18 7.29893585E-18 -2.40345599E-19 -3.22640144E-19 -2.89854675E-18 -4.36941946E-18 9.62314131E-18 -3.77353178E-18 2.00608107E-17 6.71057882E-18 -6.93783511E-18 -1.41192981E-17 -1.75631289E-17 2.18939488E-18 1.08016553E-19 1.10111636E-18 -1.32956644E-17 1.9500816E-17 -2.18661555E-18 -2.06464281E-18 -1.27637277E-19 6.37675519E-18 6.19339903E-19 1.25307937E-18 2.30498841E-19 -1.24741483E-18 -2.41197926E-18 4.72390275E-18 -1.71761341E-17 2.32629129E-17 -2.14129929E-18 5.71577833E-18 -2.96207422E-18 -1.95495204E-18 6.84402621E-19 2.75116301E-18 1.64091458E-18 -3.49189333E-18 4.94603714E-18 4.34527902E-19 -1.33492392E-18 1.42979161E-18 7.45388994E-19 tang * gmat * told -0.997648638 tcov is -0.00025104445363 -0.00130468736127 -0.00221966095263 -0.00149614996335 -0.00434682562371 0.04107206377467 0.09128751840471 -0.28324315170220 0.16389704824600 -0.27770954075158 0.46285719280070 -0.33251064223449 -1.25726245529356 -0.24094557387422 -0.16410093445552 1.91333789778679 1.15510489294777 -0.21831044531528 -3.16290904756216 -0.93487636333951 0.03462667251114 -0.26217744274080 1.02135811289965 0.13451976380482 -0.08639104214071 0.11597961931986 0.00258947587377 0.09289613404655 0.40096052186351 -0.08303830739887 1.19077702933247 -1.27479834725833 0.04085497675142 -0.02006182338337 -0.31133514851142 0.06537554364493 -0.14516274473213 0.07627519386571 -0.12769820009245 0.05603519624750 -0.06533237212873 -0.03522568936089 -0.81004368614996 3.84938242392417 -0.00069464929819 0.46898363593909 -1.44560778309443 -0.13973017324117 0.04637475030521 0.35756590217471 -0.05702965212264 -0.11621230488462 0.50595199964180 0.10570838455250 -0.21051362909883 0.34677941864624 0.69276191540907 -0.24906092692868 detK is 2.5139017E-34 dstep by linsolve Predictor step ---------------- pstl= 0.351111 Nr j in vri2 is = 11 |rgnorm| 4.10038403E-05 pred-step length 0.351111 pred-step by tangent would be -0.00001082816956 -0.00030510076926 0.00022705957135 0.00045887905934 0.00073128698887 0.00000772094615 0.00015903693303 -0.00036655416289 0.00001535012937 -0.00052175577338 -0.00024487729112 -0.00083268748436 0.00070341425742 -0.00016876831648 -0.00185339093131 -0.00408745029423 0.00130098373385 0.00000104511660 0.00251946486902 0.03107905628595 0.00014760554746 0.00153425241517 -0.04877744105751 0.00063209292380 0.00009285908523 0.03403801946640 -0.00000520222569 0.00255493529102 0.00211886365326 0.00043562883073 -0.00295095426299 0.03133774154246 0.00029777729971 -0.00205433300262 0.02022870640493 0.00012717690475 0.00218561729196 0.02301631637389 -0.00001088601119 -0.00107196599045 0.02193013547805 -0.00025809312302 -0.00060468130969 -0.05419359945474 0.00004975778735 -0.00017359123914 0.00617106442706 -0.00005942942674 -0.00006144190243 0.00019515798659 -0.00012173674137 0.00024790956187 0.00826864878797 -0.00007259645474 0.00017860788633 0.00005470549262 0.00009400101337 -0.00031352860761 Hessian entries shifted by factor 4 for Ag det of SHIFTED Hessian -0.0300658223 Ag is ... 0.00000777153293 0.00021927389144 -0.00016313483558 -0.00032966119731 -0.00052538726059 -0.00000555326855 -0.00011421816142 0.00026331929999 -0.00001101084454 0.00037484064911 0.00017585413127 0.00059809634820 -0.00050562720827 0.00012128752868 0.00133141860746 0.00293755856920 -0.00093435267342 -0.00000069728123 -0.00181008142312 -0.02233122392078 -0.00010601276733 -0.00110213782134 0.03503864068172 -0.00045402709486 -0.00006673159517 -0.02445707585262 0.00000377670691 -0.00183560657397 -0.00152349622119 -0.00031295674080 0.00212023075140 -0.02251716602849 -0.00021393998663 0.00147589873379 -0.01453112428716 -0.00009136522076 -0.00157021138260 -0.01653374201312 0.00000779973110 0.00077013486643 -0.01575344142369 0.00018538021339 0.00043428673033 0.03892895575885 -0.00003573739383 0.00012475356372 -0.00443297528395 0.00004269172861 0.00004411653766 -0.00014017191120 0.00008745196846 -0.00017809511085 -0.00593933501001 0.00005215868787 -0.00012828743144 -0.00003928768448 -0.00006754034422 0.00022518730551 tang*gmat*Ag -0.25223192 pred-step length set to 0.351111 pred-step by Branin used -0.00001081810222 -0.00030523287899 0.00022708638589 0.00045889383220 0.00073134774541 0.00000773024155 0.00015899356742 -0.00036654481525 0.00001532727748 -0.00052178437541 -0.00024479185559 -0.00083255999641 0.00070384142617 -0.00016883424342 -0.00185335669476 -0.00408913005270 0.00130063435560 0.00000097062698 0.00251966324101 0.03108543257841 0.00014757152331 0.00153419405308 -0.04877436661843 0.00063201321594 0.00009289148279 0.03404465358363 -0.00000525723840 0.00255519467263 0.00212073190593 0.00043564095280 -0.00295139622921 0.03134426706385 0.00029780799537 -0.00205447541722 0.02022756504163 0.00012718189652 0.00218576018228 0.02301524199662 -0.00001085735454 -0.00107204045563 0.02192905068666 -0.00025805231926 -0.00060453430243 -0.05418974946839 0.00004974704254 -0.00017365902146 0.00617077482182 -0.00005942759143 -0.00006141094917 0.00019512161583 -0.00012173458468 0.00024791133619 0.00826765244347 -0.00007260575510 0.00017857822369 0.00005468910577 0.00009401727483 -0.00031346444905 along NT |Ag| = 0.252231921 at node 11 ketten-point nach predictor phi & psi is { 173.603193, -127.292306 }, smallest SVD of gmat(i,j) is 0.00655066674 Product of SVD of gmat(i,i) is 1.63096201E-14 vector of singular values 2.6653347272 2.1666968254 1.6519650446 0.7973287500 0.3270544234 7.0939262457 5.3193505119 4.5955994455 4.1727984454 3.7999846126 3.7204078792 3.3915188870 3.1941452801 3.0747412693 2.9485080274 2.7887650356 2.7354634588 2.6542805627 2.3670081921 2.0674724929 1.8847534629 1.7099046160 1.5888832864 1.4088454894 1.1535404996 0.9516771669 0.8954571180 0.8759751459 0.7149276147 0.6580940410 0.6132923629 0.5570111228 0.5113122071 0.4706514700 0.4504336303 0.4154138323 0.4110842363 0.3108116154 0.2999703723 0.2639508662 0.2314879765 0.2545368907 0.2487238633 0.2519625459 0.1977361145 0.1952056713 0.1654106065 0.1707071550 0.1474209317 0.1103609375 0.1000983615 0.0815937316 0.0654532658 0.0553554603 0.0348116559 0.0271572169 0.0065506667 0.0120653127 12 1.08232660865991 1.50678689433630 109.19788549587599 1.23129518229655 120.80525979638686 1.08159480788423 108.63185910191689 -52.89016840686122 1.08083949951553 113.14092569086101 -174.05671207566701 1.35253883094865 115.72223853901133 -116.53382236419922 1.46293883568946 126.03160128473075 180.06796259655260 1.53173359657036 104.07848963770748 173.60319293027925 1.23465063884620 118.73341056103762 51.02224732449257 1.08630249464425 109.14537305610656 -73.58885033032291 0.99420704911652 118.47361953943829 12.52918230627430 1.52738282117419 113.31147587401902 47.35150467296805 1.07683239571711 109.49481842319038 -60.48369816535377 1.08468934681579 110.27987308494686 -179.33759084284713 1.08371670017942 111.49703221866045 58.79397573176141 1.34283182914222 118.48448269129253 -127.29230593418997 1.45528924352418 123.11479287383517 178.76947651436467 1.08225346138513 110.49843999841744 120.73252734409763 0.98962772070515 119.28061012551669 1.76127918570607 1.07682981660621 108.70760195305108 1.01401902031367 1.08386762096712 110.45427848598172 smallest SVD of gmat(i,j) is 0.00655066674 Product of SVD of gmat(i,i) is 1.63096201E-14 vector of singular values 2.6653347272 2.1666968254 1.6519650446 0.7973287500 0.3270544234 7.0939262457 5.3193505119 4.5955994455 4.1727984454 3.7999846126 3.7204078792 3.3915188870 3.1941452801 3.0747412693 2.9485080274 2.7887650356 2.7354634588 2.6542805627 2.3670081921 2.0674724929 1.8847534629 1.7099046160 1.5888832864 1.4088454894 1.1535404996 0.9516771669 0.8954571180 0.8759751459 0.7149276147 0.6580940410 0.6132923629 0.5570111228 0.5113122071 0.4706514700 0.4504336303 0.4154138323 0.4110842363 0.3108116154 0.2999703723 0.2639508662 0.2314879765 0.2545368907 0.2487238633 0.2519625459 0.1977361145 0.1952056713 0.1654106065 0.1707071550 0.1474209317 0.1103609375 0.1000983615 0.0815937316 0.0654532658 0.0553554603 0.0348116559 0.0271572169 0.0065506667 0.0120653127 kette( 12) angstroem,degree in Vri2 1 ch2 1.08232661 2 cc3 1.50678689 3 cch3 109.197885 4 oc4 1.23129518 5 occ4 120.80526 6 hc5 1.08159481 7 hcc5 108.631859 8 dih5 -52.8901684 9 hc6 1.0808395 10 hcc6 113.140926 11 dih6 -174.056712 12 nc7 1.35253883 13 ncc7 115.722239 14 dih7 -116.533822 15 cn8 1.46293884 16 cnc8 126.031601 17 dih8 180.067963 18 cc9 1.5317336 19 ccn9 104.07849 20 dih9 173.603193 21 oc10 1.23465064 22 occ10 118.733411 23 dih10 51.0222473 24 hc11 1.08630249 25 hcn11 109.145373 26 dih11 -73.5888503 27 hn12 0.994207049 28 hnc12 118.47362 29 dih12 12.5291823 30 cc13 1.52738282 31 ccn13 113.311476 32 dih13 47.3515047 33 hc14 1.0768324 34 hcc14 109.494818 35 dih14 -60.4836982 36 hc15 1.08468935 37 hcc15 110.279873 38 dih15 -179.337591 39 hc16 1.0837167 40 hcc16 111.497032 41 dih16 58.7939757 42 nc17 1.34283183 43 ncc17 118.484483 44 dih17 -127.292306 45 cn18 1.45528924 46 cnc18 123.114793 47 dih18 178.769477 48 hc19 1.08225346 49 hcn19 110.49844 50 dih19 120.732527 51 hn20 0.989627721 52 hnc20 119.28061 53 dih20 1.76127919 54 hc21 1.07682982 55 hcn21 108.707602 56 dih21 1.01401902 57 hc22 1.08386762 58 hcn22 110.454278 Energy -492.630274 at iter 3kete( 12) iterNT= 1 Diag of Hessian 0.37858190000000 0.33125340000000 0.25578410000000 0.80993590000000 0.64397500000000 0.38044390000000 0.25784130000000 0.20280690000000 0.37970910000000 0.27340950000000 0.19505510000000 0.52709580000000 0.68676900000000 0.14450130000000 0.38493390000000 0.55126050000000 0.07160330000000 0.31724580000000 0.60360560000000 0.41246610000000 0.79336490000000 0.69613950000000 0.16694860000000 0.36190450000000 0.31090890000000 0.25618950000000 0.53211680000000 0.34214590000000 0.05019280000000 0.31752610000000 0.53412300000000 0.41519350000000 0.39433370000000 0.27379580000000 0.22244460000000 0.36993110000000 0.26582640000000 0.21725230000000 0.37263410000000 0.26143140000000 0.21092050000000 0.55359010000000 0.76081660000000 0.15137400000000 0.38688830000000 0.43969390000000 0.05627750000000 0.37378330000000 0.29783510000000 0.21046680000000 0.55056440000000 0.32027330000000 0.04348350000000 0.39397880000000 0.29299350000000 0.21757470000000 0.37024250000000 0.29969520000000 eigenvalues of H -0.000183675975 0.00428176007 0.0164225574 0.0263571223 0.0302127339 0.0588878447 0.0747193526 0.0764858073 0.0830880233 0.130656486 0.142647297 0.149031636 0.149941891 0.18209481 0.192640085 0.207603995 0.21340396 0.220325545 0.237099468 0.263045562 0.266097582 0.273858435 0.276093789 0.281147138 0.288805053 0.307818473 0.328041385 0.348222682 0.351955545 0.354970456 0.357004801 0.368087275 0.37037037 0.375083977 0.381033714 0.381616764 0.385993735 0.393482542 0.395699838 0.400276115 0.406746264 0.409366763 0.413582541 0.432459812 0.466998162 0.489799186 0.494903721 0.515495921 0.531503422 0.545787087 0.558329254 0.599596863 0.67808171 0.800951871 0.825528015 0.94194433 1.15636232 1.28127363 first 10 eigenvector componentes phi psi of H 1 0.0626590406 -0.00297943051 2 -0.70333218 0.0186225156 3 0.350062305 0.0152348408 4 0.0650071304 -0.0119608519 5 -0.0986251471 0.00354605581 6 0.0526883024 0.0106360145 7 0.31556497 0.0065495653 8 0.00178670801 0.0148344476 9 0.103876548 -0.0181839022 10 0.310365455 -0.0108443291 det of Hessian -1.23795328E-37 grad -0.00001340000000 0.00006710000000 0.00003490000000 -0.00015880000000 0.00057620000000 0.00007230000000 0.00017960000000 -0.00024200000000 0.00026370000000 -0.00037260000000 0.00081440000000 -0.00015440000000 -0.00018250000000 -0.00157950000000 -0.00054910000000 0.00119940000000 0.00166930000000 0.00008800000000 -0.00381910000000 -0.00138210000000 0.00018490000000 -0.00042620000000 0.00244820000000 0.00003570000000 -0.00074130000000 0.00020820000000 0.00011510000000 0.00043530000000 0.00014160000000 -0.00041570000000 0.00078740000000 -0.00386640000000 0.00035330000000 -0.00032730000000 -0.00022930000000 0.00004510000000 -0.00009830000000 0.00085300000000 -0.00040540000000 0.00023540000000 -0.00016910000000 0.00085010000000 -0.00335940000000 0.00654100000000 0.00012660000000 0.00222990000000 -0.00174740000000 -0.00010450000000 -0.00011110000000 0.00083340000000 -0.00001060000000 -0.00000050000000 0.00101080000000 0.00016320000000 -0.00020880000000 0.00063620000000 0.00101890000000 -0.00013600000000 gradcont 0.00002333540878 -0.00000888027527 -0.00011439546416 -0.00052115715776 0.00045942955444 0.00035618878823 -0.00024281878592 -0.00027572150185 -0.00012207707045 0.00008251536719 0.00002003709688 -0.00013352032400 0.00022213470187 0.00027273649521 0.00028001642753 0.00055597494034 0.00086121780678 -0.00042203013208 -0.00025312232736 -0.00066167005243 -0.00115713235553 0.00103977937704 -0.00023678270299 0.00065862184698 -0.00147628448646 -0.00143871989345 0.00040881548909 -0.00008173425649 -0.00187171518630 -0.00101879976505 0.00027740525096 -0.00210952800044 0.00054002160508 0.00034871887948 0.00088395495070 0.00002159705982 0.00001820864518 0.00102277647460 -0.00024108211540 0.00002257847262 0.00086306050073 0.00137989768489 -0.00123438938405 -0.00105107966186 -0.00001442861303 -0.00040486469379 -0.00005075758895 0.00009990218414 -0.00015426786357 0.00023379920229 -0.00020572255180 0.00032546945577 0.00054491643201 0.00029061923209 -0.00002209080695 0.00051765369239 -0.00027854480707 0.00019443452178 full gradient norm 0.00331241076 projector by dyadic product print rgeq leave out rgrad -0.00000592076977 -0.00000588697090 0.00000653050601 -0.00001269710596 0.00000081508102 0.00000150521727 0.00000396704176 -0.00001336766890 0.00001508007087 -0.00002868436152 0.00002289111773 -0.00003228222361 -0.00010100218091 -0.00002510963394 -0.00000066610031 0.00015114719714 0.00013812103811 0.00003074520304 -0.00014331624485 0.00001393700871 -0.00001600759833 0.00000450049964 0.00007960515648 0.00000797526724 -0.00001529885839 0.00001386896618 0.00000123516731 0.00001169187386 0.00001961117585 -0.00005424685614 0.00001936042639 -0.00021666459842 0.00000190513128 -0.00002658336372 -0.00000866270812 0.00001157241620 -0.00003846615813 0.00003170314904 -0.00000848498866 -0.00002392296550 -0.00000417007813 -0.00007784035791 0.00010967330578 0.00039371750949 -0.00001137890258 0.00000934233420 -0.00009835868581 -0.00001990732702 -0.00000329592284 0.00002461151685 -0.00003020074130 -0.00001984283681 0.00004030540111 -0.00000289049208 0.00001028986494 0.00003915110379 0.00006839299915 PES reduced grad norm 0.000576831539 tang from rgeq is 0.00001809908159 0.00088140284558 -0.00051218213947 -0.00131753407209 -0.00211587835443 -0.00001253579657 -0.00052996646581 0.00100012621177 -0.00002969276977 0.00140189534602 0.00086142975888 0.00242714988931 -0.00208609941985 0.00030646756985 0.00557303369349 0.01123936686292 -0.00255024991110 0.00023993133550 -0.00784359468108 -0.08239244534669 -0.00028631488073 -0.00533629905118 0.14127166732895 -0.00170900742716 0.00000014710738 -0.09110917622631 -0.00004144355369 -0.00763911371122 -0.00205015535905 -0.00168488199923 0.00786057763718 -0.08374155235026 -0.00083700946571 0.00545695348970 -0.05727708316798 -0.00031678245371 -0.00613370805868 -0.06547495641242 0.00022944772636 0.00259077244163 -0.06257004872913 0.00054412638629 0.00274152821665 0.15678832907008 -0.00010444650446 0.00047112377918 -0.01783590079333 0.00016477613885 0.00009863284069 -0.00029088150619 0.00030180122562 -0.00059291288435 -0.02310555809108 0.00020849244633 -0.00045812161334 0.00003684825497 -0.00022534705267 0.00078288947564 test: rgeq*tang gives -1.09651062E-19 1.2695568E-19 3.52903373E-19 -3.43313041E-19 4.20573034E-18 3.28198797E-19 6.09016689E-19 7.95628635E-19 9.86793384E-20 -4.1435793E-19 5.18701801E-19 -1.21231591E-20 4.05040567E-19 -3.17319718E-18 5.06419823E-19 -1.19512114E-17 2.44877225E-18 -3.57717895E-18 -1.90582413E-17 -2.01780189E-17 6.28498447E-18 -1.19617993E-17 -2.07280609E-17 2.80376177E-18 4.8666278E-18 4.29518761E-17 1.42287109E-17 -8.68499939E-19 -1.91670983E-19 -6.63626491E-18 1.40478297E-17 -2.34873766E-17 -6.41627458E-19 1.47786073E-18 6.8557788E-18 -1.93111601E-18 -2.59571923E-18 5.30221449E-18 1.30681302E-18 1.93467619E-19 -9.73403646E-18 -4.43421748E-18 -2.07692479E-18 1.95664611E-18 9.89334482E-19 2.70542323E-18 4.63327022E-19 2.72151686E-18 1.42301535E-19 -7.45388994E-20 -1.07181432E-18 -5.49724383E-19 1.0816399E-17 1.27901975E-19 1.19601052E-18 2.85280697E-18 4.20975375E-19 tang * gmat * told -0.996192273 tcov is -0.00021165433763 -0.00123392757481 -0.00199838310103 -0.00149316785223 -0.00431343583329 0.04231324909482 0.08493970502127 -0.28870511104185 0.16150958652291 -0.27319154489950 0.45581733024065 -0.32982980411515 -1.25814295982036 -0.22824171812638 -0.15495835560592 1.90629131482992 1.16046859199752 -0.20480036847704 -2.99967169323789 -0.92815390180947 0.03365655822496 -0.26745796417295 1.03644956769920 0.13504311148025 -0.09440599260812 0.11616968816670 0.00164866600715 0.08653515625134 0.39379783195145 -0.09783961210995 1.18225395552646 -1.23856218673170 0.03624493426897 -0.02175044316822 -0.30705380374536 0.06575330026369 -0.15364974613953 0.07027716074747 -0.12665730943918 0.04289585516828 -0.05644976067147 -0.03592908032390 -0.72565481664950 3.85060590348875 0.00017089103712 0.45045788608498 -1.40941623608347 -0.13885820408841 0.05296529180312 0.36193389343580 -0.05778870488680 -0.10895156302085 0.51374514763689 0.10801234884426 -0.20822738674866 0.35597033431582 0.67802631766929 -0.25357733973956 detK is 3.09571011E-34 dstep by linsolve dstep norm Chartesian whould be 0.00642929619 dstep norm by gmat whould be 0.011299833 dstep is 0.00001269845599 0.00002802777893 -0.00005431720641 0.00002653404886 -0.00019710243206 0.00001095822675 -0.00005076580390 0.00013344934119 -0.00000729375065 0.00010757742753 0.00015244225105 0.00002451778298 0.00009118003298 -0.00007103857959 0.00002960981914 0.00036809099535 -0.00004717443365 0.00006541537317 -0.00030438496015 -0.00326705110012 -0.00002483952288 0.00026522823037 -0.00107824413590 0.00000445569504 -0.00006926642182 -0.00342295732296 0.00002656658326 0.00011607473930 -0.00128704122616 0.00008156308742 0.00039350966564 -0.00323188747904 0.00000800699700 0.00004893574822 0.00021572578783 -0.00003563990608 -0.00000549325909 0.00025930562648 -0.00004306877110 0.00019844595467 0.00013880304848 0.00020353618038 -0.00048066161444 -0.00176200550765 0.00001518100755 0.00021530144029 0.00065499149868 0.00004523342940 -0.00004913613143 0.00002121143301 0.00003671168740 -0.00005384990088 0.00099178469645 0.00005011053527 -0.00006697253444 0.00005552316530 -0.00004727244793 0.00021393498300 dstep phi & psi is -0.00326705110012 -0.00176200550765 point nach dstep addition in Bohr/radian 2.04531411211537 2.84744334623373 1.90580830614888 2.32683782819347 2.10825241840920 2.04392946847321 1.89593283340013 -0.92297412414209 2.04248389015836 1.97478923419069 -3.03771024513272 2.55595316338253 2.01982524467139 -2.03396991301374 2.76458408421907 2.20003447793519 3.14273162588908 2.89462318134539 1.81620792564928 3.02668023403711 2.33312735021606 2.07255415858998 0.88942795654518 2.05281920697289 1.90487684196833 -1.28779067839522 1.87880610203778 2.06787079644000 0.21738844090701 2.88641755293671 1.97805182864172 0.82320776843582 2.03492686015297 1.91109401630258 -1.05542394280268 2.04973070296382 1.92474137584491 -3.12977210292926 2.04788523784944 1.94618874929813 1.02628725195643 2.53778860197858 2.06746365785179 -2.22343183930531 2.75011401739177 2.14897377835449 3.12077093457146 2.04520841873579 1.92851244521901 2.10720131151861 1.87016256830002 2.08178551445038 0.03173190529574 2.03496408987670 1.89723858879649 0.01775349361053 2.04816623320400 1.92800475254474 ketten-point nach dstep addition phi & psi { 173.416005, -127.393261 }, Nr j in vri2 is = 12 hypo |dstep| 0.011299833 rg 0.000576831539 Abbruch in vri2 cycle Agmin, Agminx, AgNT = 0.000250068525 0.000250068525 0.1 Agmin = Agminx vripoint 1.08235060969836 1.50764616971837 109.09047303127781 1.22979057944532 120.62493786130966 1.08150329639185 108.62195993891285 -52.79142178966633 1.08079729361322 113.31940227347133 -174.07747589243203 1.35502941662858 115.49514521616798 -116.38705306022541 1.46794156605666 127.42290650157420 179.11541705750318 1.53091441573681 103.65131971221099 162.21654180451594 1.23370549115242 118.52146396005207 68.93149587768630 1.08403383608074 109.03542222335929 -85.85240111874752 0.99423609004763 117.59589729686709 10.97856351954984 1.52711492227866 114.34134961408434 36.00676655949115 1.07606327398481 110.23359032794349 -67.25403109390717 1.08424466260302 109.49280996539545 -186.90436647340911 1.08316285966622 111.99295071171125 51.65198295335124 1.34383772666742 118.42083995049892 -107.49668567228964 1.45489983671202 123.13426268427476 176.71998177217387 1.08235152546298 110.55789187268492 120.58404196216135 0.99003517082363 119.15649393973916 -1.24371593285917 1.07694852328674 108.65475943914515 0.92634257037413 1.08356403228750 110.54034459477870 vridir -0.00000580000000 0.00005660000000 0.00002200000000 -0.00011330000000 0.00044620000000 0.00005490000000 0.00013620000000 -0.00017730000000 0.00019280000000 -0.00026670000000 0.00061380000000 -0.00009470000000 -0.00006320000000 -0.00120540000000 -0.00042530000000 0.00081290000000 0.00118740000000 0.00004440000000 -0.00285050000000 -0.00108260000000 0.00015580000000 -0.00033400000000 0.00183680000000 0.00002150000000 -0.00056300000000 0.00015070000000 0.00008830000000 0.00032850000000 0.00009460000000 -0.00028030000000 0.00059560000000 -0.00283030000000 0.00027250000000 -0.00023320000000 -0.00017110000000 0.00002600000000 -0.00004640000000 0.00063690000000 -0.00030780000000 0.00020110000000 -0.00012790000000 0.00071960000000 -0.00269020000000 0.00476710000000 0.00010700000000 0.00172200000000 -0.00127880000000 -0.00006560000000 -0.00008360000000 0.00062720000000 0.00001520000000 0.00001500000000 0.00075260000000 0.00012880000000 -0.00016990000000 0.00046300000000 0.00073710000000 -0.00006300000000 iteration 4 Ag minimum 0.000250068525