(HCOO)(H2O)2(-) - two water molecules hydrated formate ion Eel(B3LYP)=-342.207103504764 (a.u.) C 0.215591 -0.926292 -0.442808 O 0.906421 -1.936910 -0.079816 O -0.247796 -0.010831 0.291264 H 0.003768 -0.857306 -1.553558 O 0.749347 -1.115474 2.600150 H 0.284262 -0.498250 1.971336 H 1.053165 -1.741780 1.900182 O 1.157716 -3.170532 -2.448173 H 1.147456 -2.774514 -1.523441 H 0.248650 -3.522482 -2.509861 HCOOH - formic acid Eel(B3LYP)= -189.766361218430 (a.u.) C 0.101557 -0.393207 -0.642955 O 0.394343 -1.328299 0.083071 O -0.279129 0.825732 -0.221988 H 0.111168 -0.426151 -1.759407 H -0.275947 0.817994 0.765527 NH3-CH2-COO glycine (Gly) Eel(B3LYP)=-284.444457960861 (a.u.) C -1.286370 0.050186 -1.571638 O -1.279817 -1.203039 -1.757095 O -1.291856 0.971918 -2.431704 C -1.286991 0.518373 -0.095515 H -0.388881 1.124820 0.124320 N -1.288135 -0.663907 0.816000 H -0.466866 -1.261326 0.616485 H -2.113917 -1.256963 0.620891 H -2.184265 1.126046 0.124091 H -1.284663 -0.403222 1.816855 NH3-CH2-CO-NH-CH2-COO - glycine-glycine (GlyGly) Eel(B3LYP)=-492.447030352453 (a.u.) C 1.204961 -0.203756 -0.138019 O 1.606671 -1.348671 -0.451531 C 2.243501 0.904220 0.085618 H 2.216950 1.618721 -0.757543 N 3.564890 0.224300 0.108093 H 4.274441 0.691332 -0.478392 H 3.352334 -0.745117 -0.262220 H 2.076073 1.456655 1.026341 H 3.943068 0.127230 1.065089 C -2.514360 0.098358 0.034267 O -2.361545 1.319163 0.353991 O -3.599331 -0.529671 -0.106437 C -1.215525 -0.717099 -0.213091 H -1.195361 -1.589958 0.473725 N -0.072174 0.149277 0.000087 H -0.368326 1.107258 0.260975 H -1.229281 -1.122559 -1.247362 NH2-CH2-CO-NH-CH2-COO(H2O)(-) - one water molecule hydrated GlyGly anion Eel(B3LYP)=-568.429648227094 (a.u.) C 1.235881 -0.190754 -0.208134 O 1.537751 -1.350512 -0.564270 C 2.295700 0.900005 -0.104487 H 2.309876 1.395828 -1.107931 N 3.574810 0.316351 0.300596 H 4.330155 0.919330 -0.051015 H 1.964424 1.679715 0.613394 H 3.660973 -0.557436 -0.243329 C -2.481758 0.124408 0.168839 O -2.353636 1.345087 0.499885 O -3.563446 -0.528326 0.042787 C -1.187582 -0.667111 -0.112360 H -1.155045 -1.543839 0.570599 N -0.030515 0.185691 0.060056 H -0.265020 1.147270 0.342582 H -1.236642 -1.079856 -1.143448 O -5.110048 1.621376 0.712815 H -4.180731 1.958324 0.754869 H -4.845204 0.698949 0.442842 H2O - water molecule Eel(B3LYP)=-76.439293345095 (a.u.) O 1.287176 0.000002 -0.788252 H 1.287176 0.756496 -0.169450 H 1.287176 -0.756498 -0.169448 (H3O)(H2O)3(+) - three water molecules hydrated hydronium ion Eel(B3LYP)=-306.218222425338 (a.u.) O 0.006379 0.004141 0.798458 H 0.959970 0.113777 0.378252 H -0.573327 0.776160 0.392263 H -0.379613 -0.882676 0.397724 O 2.312653 0.264694 -0.246335 H 2.790004 0.917941 0.306522 H 2.180314 0.744243 -1.090346 O -0.932235 -2.143307 -0.198741 H -0.473695 -2.877627 0.260429 H -0.587674 -2.205428 -1.113787 O -1.396819 1.871864 -0.214229 H -1.664288 1.568736 -1.106610 H -2.242171 1.874705 0.281381 (OH)(H2O)(-) - one water molecule hydrated hydroxyl ion Eel(B3LYP)=-152.390808693727 (a.u.) O 1.720223 -0.028077 -0.657569 H 0.790587 0.264233 -0.599413 O 1.343341 -1.717774 -2.402440 H 1.574508 -0.859652 -1.542354 H 0.808643 -2.313763 -1.843872 FWK-(OH)6(H2O)6 - all-water/hydroxyl Eel(B3LYP)=-4323.341318385335 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.648950 1.682760 0.071060 O -3.669098 0.044378 1.646993 C -4.139473 1.087179 1.084974 Zr -1.678086 1.660291 -0.854034 O -0.072361 3.647498 1.684321 C 1.130375 -1.131232 -4.093327 O -1.643359 3.670886 0.041020 O 1.699058 -0.091698 -3.623196 C -1.084261 4.139634 1.086420 Zr -1.661868 -0.857498 1.680087 Zr 0.856156 1.678114 1.661478 O 0.140079 -1.745667 -3.585164 O 1.025823 -1.026754 -1.024871 O -0.538256 0.505962 -2.358465 O 2.359598 0.539154 0.507487 O -0.508496 -2.360552 0.539869 O 0.372012 -0.350370 1.787695 O 0.350393 1.786957 -0.371981 O -1.786424 -0.371848 -0.348763 O 3.019107 2.496612 -1.409183 O -1.397957 1.398747 1.399147 O 2.454890 3.233524 0.968298 Zr -0.866681 -1.667807 -1.630606 Zr 1.668398 -1.631133 0.866990 O 0.090305 -3.624732 -1.699137 C 1.129929 -4.093965 -1.130021 O 1.743497 -3.586255 -0.138734 C 4.093823 -1.130416 -1.130550 O 3.585970 -0.139470 -1.744664 O 3.624183 -1.699157 -0.091015 Zr 1.630684 0.865081 -1.667775 O -0.042227 1.646262 3.670537 C -1.086338 1.085193 4.139510 O -1.682809 0.072829 3.647376 H -1.959882 1.960863 1.961696 H -0.680168 -3.304980 0.711890 H 3.303899 0.711284 0.679010 H -0.706051 0.676675 -3.303773 O 2.497908 1.428559 3.032211 O 3.089271 -1.005501 2.574968 O -3.035594 -2.495231 1.423248 O -2.577036 -3.086227 -1.009475 O -0.970260 -2.453587 3.234284 O -3.229790 0.980058 -2.456364 O -2.493629 -1.401603 -3.025433 O 1.406619 -3.019681 2.497876 H -3.938760 -2.117612 1.446296 H -3.311299 -2.762924 -1.573489 H -2.845416 -2.877752 -0.010103 H -1.510734 -3.244921 3.031910 H 1.331359 -3.935693 2.163034 H 0.017447 -2.727796 2.991319 H 2.881588 -0.005990 2.841488 H 2.766927 -1.568186 3.310704 H 2.124830 1.452344 3.937211 H -2.984240 -0.002225 -2.741903 H -2.994629 1.545930 -3.221489 H -2.154488 -1.331943 -3.940289 O -1.436883 3.019960 -2.506614 H -1.469977 3.928934 -2.143935 H 0.004569 2.836455 -2.885240 O 1.004003 2.573289 -3.090647 H 1.564389 3.308580 -2.763199 H 3.235732 3.031943 1.524105 H 2.741182 2.979677 -0.013036 H 3.937035 2.164185 -1.347556 FWK-(HCOO)b(OH)5(H2O) - mix-(1,2,3,4,5)-water/hydroxyl Eel(B3LYP)=-4360.241388184868 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.651041 1.679064 0.065057 O -3.668175 0.046362 1.646158 C -4.140403 1.087297 1.082424 Zr -1.678105 1.660527 -0.859186 O -0.052797 3.658229 1.666573 C 1.137797 -1.142751 -4.084117 O -1.639468 3.670150 0.039089 O 1.722143 -0.119697 -3.595914 C -1.076052 4.143683 1.080542 Zr -1.664092 -0.854711 1.678565 Zr 0.863676 1.677378 1.659857 O 0.139463 -1.751341 -3.583221 O 1.023366 -1.035340 -1.018871 O -0.524217 0.495821 -2.357903 O 2.360207 0.524042 0.518789 O -0.512071 -2.361854 0.542434 O 0.369085 -0.352020 1.784627 O 0.340745 1.753787 -0.367039 O -1.786569 -0.372014 -0.353492 O 2.980515 2.590838 -1.202554 O -1.397777 1.401859 1.397270 O 2.441781 3.212296 0.920360 C 3.068110 3.337156 -0.168730 H 3.785064 4.192885 -0.245819 Zr -0.876504 -1.677122 -1.631376 Zr 1.666508 -1.645709 0.884724 O 0.088235 -3.626923 -1.696305 C 1.126505 -4.097837 -1.125986 O 1.734601 -3.594260 -0.129185 C 4.100580 -1.120591 -1.122249 O 3.611230 -0.098411 -1.708116 O 3.611981 -1.711128 -0.105688 Zr 1.628754 0.829776 -1.633475 O -0.051141 1.655554 3.662903 C -1.089078 1.087896 4.137275 O -1.681569 0.071092 3.648384 H -1.960449 1.962318 1.960891 H -0.689284 -3.304650 0.717491 H 3.301985 0.714781 0.687406 H -0.688660 0.666823 -3.303817 O 2.480089 1.386939 3.043672 O 3.089217 -1.022658 2.571606 O -3.038202 -2.492785 1.414985 O -2.578330 -3.091479 -1.007249 O -0.981899 -2.456691 3.233627 O -3.212747 0.989396 -2.474120 O -2.500095 -1.400329 -3.020072 O 1.400360 -3.034043 2.505717 H -3.942137 -2.116866 1.434425 H -3.315187 -2.782592 -1.575829 H -2.852324 -2.875660 -0.007423 H -1.529467 -3.244857 3.037022 H 1.315794 -3.949211 2.170601 H 0.001017 -2.740958 2.993948 H 2.874925 -0.018158 2.843830 H 2.791742 -1.587809 3.315611 H 2.087929 1.397578 3.940893 H -2.977414 -0.001640 -2.745103 H -3.003375 1.526130 -3.266408 H -2.166777 -1.331559 -3.937202 O -1.341168 3.020771 -2.501711 H -1.362897 3.928215 -2.134235 H 0.061231 2.808632 -2.860285 O 1.081443 2.550809 -3.050482 H 1.604942 3.320518 -2.744587 FWK-(HCOO)2b(OH)4(H2O)4 - mix-(1,2,3,4)-water/hydroxyl Eel(B3LYP)=-4397.139359754960 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.647224 1.665768 0.062282 O -3.664944 0.048284 1.658688 C -4.138732 1.083699 1.085511 Zr -1.653778 1.650085 -0.835172 O -0.057380 3.652312 1.674182 C 1.126627 -1.130534 -4.092659 O -1.645776 3.653820 0.048536 O 1.698284 -0.094481 -3.612198 C -1.079629 4.136904 1.085973 Zr -1.664655 -0.860985 1.693869 Zr 0.873995 1.673590 1.675608 O 0.129314 -1.740494 -3.588840 O 1.026702 -1.032599 -1.019244 O -0.521107 0.475416 -2.333599 O 1.045944 2.565936 -3.019415 C -0.022281 3.239196 -3.143407 H -0.008612 4.061318 -3.901517 O -1.113907 3.082188 -2.506254 O 2.359873 0.515995 0.523587 O -0.516537 -2.358173 0.537554 O 0.369123 -0.355377 1.789251 O 0.345534 1.756608 -0.355123 O -1.782607 -0.357951 -0.340094 O 2.993858 2.558843 -1.177245 O -1.395351 1.396622 1.410143 O 2.440163 3.202068 0.935443 C 3.077527 3.311814 -0.151393 H 3.802306 4.161258 -0.226634 Zr -0.873491 -1.669732 -1.630288 Zr 1.666332 -1.646675 0.883940 O 0.092728 -3.619745 -1.702263 C 1.127088 -4.096263 -1.128096 O 1.731497 -3.595343 -0.127839 C 4.094794 -1.125909 -1.128328 O 3.597781 -0.112016 -1.721967 O 3.609940 -1.713790 -0.108274 Zr 1.624883 0.839194 -1.636208 O -0.042831 1.650117 3.672413 C -1.082458 1.083228 4.144231 O -1.669867 0.062261 3.658494 H -1.961217 1.962997 1.964867 H -0.694232 -3.301695 0.708518 H 3.303202 0.704455 0.686834 H -0.683820 0.632666 -3.281442 O 2.486862 1.368113 3.054515 O 3.093794 -1.039030 2.571340 O -3.039654 -2.492034 1.397389 O -2.586615 -3.070539 -1.027774 O -0.989074 -2.469700 3.231859 O -3.134074 1.108936 -2.502673 O -2.529263 -1.303271 -2.984807 O 1.386977 -3.034347 2.507160 H -3.944280 -2.118468 1.428445 H -3.314762 -2.725222 -1.587795 H -2.853195 -2.869003 -0.020627 H -1.530510 -3.260631 3.029749 H 1.318612 -3.951642 2.174246 H 0.001321 -2.745472 2.996911 H 2.881797 -0.035721 2.848976 H 2.791391 -1.608093 3.310604 H 2.099804 1.377707 3.953898 H -2.942183 0.083819 -2.749478 H -2.958433 1.605760 -3.327640 H -2.229433 -1.300941 -3.916113 FWK-(HCOO)3b(OH)3(H2O)3 - mix-(1,2,3)-water/hydroxyl Eel(B3LYP)=-4434.035651600370 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.660676 1.653514 0.045138 O -3.653756 0.065473 1.671876 C -4.139783 1.086393 1.083154 Zr -1.664329 1.656491 -0.850366 O -0.052608 3.647720 1.659076 C 1.111524 -1.114117 -4.106298 O -1.663894 3.646965 0.057886 O 1.710783 -0.107712 -3.599329 C -1.084051 4.134274 1.084866 Zr -1.693138 -0.868629 1.674189 Zr 0.839184 1.648385 1.671160 O 0.068276 -1.680639 -3.638839 O 1.015465 -1.028848 -1.027591 O -0.499957 0.521517 -2.340015 O 1.112137 2.587811 -2.974161 C 0.052828 3.281982 -3.092131 H 0.090569 4.119811 -3.831909 O -1.044071 3.128899 -2.469374 O 2.328809 0.480662 0.517887 O -0.532941 -2.355560 0.513465 O 0.340497 -0.360177 1.788063 O 0.339808 1.751760 -0.331718 O -1.788993 -0.356121 -0.363937 O -2.604074 -0.981762 -3.066419 O 2.991387 2.573322 -1.054554 O -1.406783 1.391331 1.405416 O -3.094982 1.170878 -2.508251 O 2.496224 3.087137 1.109081 C -3.256718 0.097881 -3.177591 H -4.066167 0.119620 -3.949292 C 3.121593 3.248946 0.012307 H 3.873527 4.076109 -0.010019 Zr -0.892440 -1.639687 -1.673937 Zr 1.630098 -1.668901 0.871238 O 0.160313 -3.568431 -1.759616 C 1.139473 -4.086759 -1.136514 O 1.702739 -3.618813 -0.091857 C 4.090781 -1.129522 -1.130682 O 3.608486 -0.094330 -1.704223 O 3.585396 -1.737473 -0.133341 Zr 1.632743 0.842563 -1.625191 O -0.055964 1.654466 3.655631 C -1.083380 1.077099 4.144676 O -1.655433 0.040428 3.672009 H -1.968784 1.958835 1.963316 H -0.703364 -3.299737 0.689052 H 3.276831 0.639854 0.680144 H -0.657592 0.699764 -3.285772 O 2.988146 -1.299842 2.524512 O 2.510000 1.102983 3.133465 O -2.450638 -3.070631 -1.390265 O -3.230526 -2.464002 0.968407 O 1.029134 -3.072179 2.585545 O -1.410197 -2.502247 3.035643 H 2.761884 0.075753 2.936457 H 3.332437 1.606756 2.966189 H 3.919477 -1.316679 2.225087 H 0.022568 -2.884956 2.844155 H 1.577897 -2.724747 3.321198 H -1.451425 -2.144422 3.946225 H -2.978825 -2.754784 -0.011225 H -3.059148 -3.254375 1.521223 H -2.070766 -3.963088 -1.260338 FWK-(HCOO)3b(OH)3(H2O)3 - mix-(1,3,5)-water/hydroxyl Eel(B3LYP)=-4434.036393948678 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.666794 1.662082 0.039186 O -3.658697 0.052192 1.642807 C -4.142328 1.082837 1.074453 Zr -1.690166 1.660291 -0.866618 O -0.040391 3.664975 1.662775 C 1.120788 -1.130901 -4.095744 O -1.643270 3.657907 0.052439 O 1.706896 -0.110628 -3.603155 C -1.075267 4.141300 1.083158 Zr -1.660460 -0.864023 1.686196 Zr 0.864584 1.688374 1.660127 O 0.104024 -1.722348 -3.601728 O 1.032217 -1.031781 -1.033656 O -0.518783 0.484177 -2.351562 O 2.348639 0.519319 0.482107 O -0.484113 -2.348061 0.516185 O -2.583989 -3.034200 -1.038320 H -2.841402 -2.845884 -0.021450 H -3.367411 -2.757401 -1.557300 O -3.023518 -2.498175 1.409618 O 0.372056 -0.332835 1.762660 O 0.331454 1.758233 -0.372629 O -1.764608 -0.371919 -0.335970 O -2.599749 -1.209163 -2.978014 O 1.207755 -2.973354 2.597821 O 2.973764 2.600958 -1.212365 O -1.404246 1.403621 1.402635 O -0.929696 -2.468991 3.195258 O -3.199081 0.927463 -2.471000 O 2.466147 3.201001 0.923858 C 0.166906 -3.082015 3.331086 H 0.242363 -3.804344 4.181312 C -3.334809 -0.169192 -3.084109 H -4.186960 -0.245657 -3.804040 C 3.079409 3.336483 -0.172615 H 3.799627 4.188353 -0.249474 Zr -0.857715 -1.649620 -1.628853 Zr 1.648887 -1.625728 0.855431 O 0.111896 -3.602165 -1.707642 C 1.131797 -4.095046 -1.121167 O 1.723452 -3.601369 -0.104181 C 4.096251 -1.119785 -1.130892 O 3.602721 -0.103155 -1.723413 O 3.603773 -1.705709 -0.110405 Zr 1.627397 0.857931 -1.651533 O -0.051523 1.641478 3.659081 C -1.083402 1.074314 4.141611 O -1.664355 0.040795 3.664457 H -1.967737 1.964873 1.964873 H -0.636288 -3.296083 0.687571 H 3.297893 0.686590 0.631828 H -0.685642 0.631700 -3.301313 H -2.706202 -3.306924 1.859976 H 1.551493 3.368829 -2.757175 O 1.032834 2.584517 -3.032156 H 0.016415 2.841422 -2.845350 O -1.417085 3.023896 -2.499750 H -1.867330 2.707814 -3.308872 H 3.308984 1.867393 2.705979 O 2.500297 1.415036 3.020294 H 2.849019 -0.019499 2.837470 O 3.033885 -1.036748 2.583459 H 2.750272 -1.550861 3.367776 FWK-(HCOO)4b(OH)2(H2O)2 - mix-(1,3)-water/hydroxyl Eel(B3LYP)=-4470.936820011940 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.652078 1.663609 0.049793 O -3.651962 0.056944 1.656222 C -4.135852 1.085024 1.081978 Zr -1.654527 1.648225 -0.830607 O -0.046759 3.658024 1.665692 C 1.114457 -1.118826 -4.102079 O -1.644488 3.653174 0.049798 O 1.697068 -0.094892 -3.611731 C -1.075908 4.139335 1.084002 Zr -1.659737 -0.872906 1.700945 Zr 0.880915 1.680740 1.680495 O 0.092286 -1.704892 -3.609347 O 1.032641 -1.025636 -1.033629 O -0.514778 0.486669 -2.330275 O 1.051629 2.578606 -3.015417 C -0.022909 3.247056 -3.134578 H -0.014358 4.069549 -3.891652 O -1.108300 3.082206 -2.492969 O 2.353593 0.504486 0.495050 O -0.487495 -2.346046 0.509640 O -2.590817 -3.005316 -1.060759 H -2.846934 -2.827670 -0.039346 H -3.372558 -2.715267 -1.575562 O -3.026325 -2.497957 1.391106 O 0.372949 -0.339665 1.771746 O 0.352424 1.759033 -0.350687 O -1.756280 -0.360840 -0.321029 O -2.618964 -1.120300 -2.950464 O 1.199421 -2.988128 2.592266 O 2.998389 2.572781 -1.164328 O -1.395825 1.399635 1.411434 O -0.937480 -2.482695 3.187966 O -3.115624 1.051661 -2.474822 O 2.475425 3.183516 0.964931 C 0.158407 -3.099201 3.323008 H 0.229243 -3.825832 4.169647 C -3.295520 -0.047145 -3.081352 H -4.137801 -0.082586 -3.815148 C 3.100888 3.308909 -0.128964 H 3.830131 4.153895 -0.197997 Zr -0.854820 -1.639333 -1.633085 Zr 1.648007 -1.630449 0.855619 O 0.117853 -3.592722 -1.717374 C 1.131995 -4.092614 -1.125499 O 1.719767 -3.602283 -0.104984 C 4.092948 -1.124658 -1.134283 O 3.597654 -0.109904 -1.728449 O 3.600035 -1.713163 -0.115669 Zr 1.633336 0.867670 -1.647791 O -0.044981 1.638907 3.668018 C -1.077593 1.071089 4.148237 O -1.652220 0.032969 3.673458 H -1.962690 1.966968 1.964375 H -0.640436 -3.295057 0.675229 H 3.303573 0.666000 0.645620 H -0.695793 0.657182 -3.273838 H -2.719003 -3.317012 1.829721 O 2.510395 1.379575 3.041380 O 3.037049 -1.065857 2.584603 H 2.855734 -0.049004 2.847952 H 2.756845 -1.586245 3.365983 H 3.320599 1.836252 2.737232 FWK-(HCOO)4b(OH)2(H2O)2 - mix-(1,2h)-water/hydroxyl Eel(B3LYP)=-4470.936279099726 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.661338 1.645033 0.042830 O -3.672613 0.036600 1.647407 C -4.147542 1.073343 1.075636 Zr -1.667722 1.647177 -0.845411 O -0.062006 3.642802 1.668692 C 1.123751 -1.122179 -4.096159 O -1.660296 3.645686 0.054090 O 1.714504 -0.106325 -3.597879 C -1.086647 4.132205 1.086006 Zr -1.676602 -0.873281 1.691609 Zr 0.847603 1.653556 1.669037 O 0.099896 -1.706090 -3.605704 O 1.035612 -1.027198 -1.013575 O -0.504028 0.490136 -2.331924 O 1.071369 2.576278 -2.992838 C 0.001149 3.249725 -3.120983 H 0.020625 4.074171 -3.875707 O -1.091726 3.088475 -2.490465 O 2.340547 0.521426 0.505280 O 3.069502 -0.984268 2.604490 C 3.179673 0.095453 3.258789 H 3.955791 0.118440 4.063623 O 2.504695 1.164716 3.101326 O -0.508523 -2.354987 0.515620 O -2.569984 -3.023431 -1.104902 H -2.829969 -2.847861 -0.077922 H -3.344345 -2.723746 -1.625360 O -3.032079 -2.504426 1.316632 O 0.361637 -0.362531 1.790685 O 0.334793 1.749914 -0.337915 O -1.753928 -0.354096 -0.331322 O -2.607574 -1.114557 -2.962432 O 2.972203 2.595546 -1.096142 O -1.407694 1.389753 1.406990 O -3.109339 1.057548 -2.493438 O 2.465521 3.130892 1.059802 C -3.283511 -0.044124 -3.100157 H -4.120997 -0.078997 -3.839486 C 3.088962 3.288532 -0.035300 H 3.827338 4.127294 -0.071545 Zr -0.839949 -1.639308 -1.629611 Zr 1.678931 -1.643038 0.901965 O 0.116441 -3.594399 -1.721298 C 1.145595 -4.080246 -1.143290 O 1.761508 -3.571064 -0.154236 C 4.108972 -1.110241 -1.110240 O 3.608492 -0.097118 -1.704920 O 3.637214 -1.678457 -0.070157 Zr 1.637091 0.855239 -1.628968 O -0.045706 1.649582 3.661661 C -1.083615 1.082729 4.141493 O -1.669609 0.059296 3.656325 H -1.963865 1.959811 1.968375 H -0.681661 -3.301308 0.678265 H 3.285622 0.697223 0.669230 H -0.672038 0.657292 -3.278531 H -3.944458 -2.150733 1.354768 O -0.999268 -2.484451 3.206563 O 1.368146 -3.065677 2.459843 H -0.009911 -2.765280 2.968563 H -1.541091 -3.279974 3.024660 H 1.267075 -3.965785 2.089535 FWK-(HCOO)4b(OH)2(H2O)2 - mix-(1,2noh)-water/hydroxyl Eel(B3LYP)=-4470.935965216494 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.655753 1.661234 0.053612 O -3.661524 0.051792 1.657701 C -4.139963 1.082299 1.084461 Zr -1.669875 1.645700 -0.832594 O -0.055825 3.646266 1.665210 C 1.126002 -1.129006 -4.092531 O -1.655610 3.647759 0.052434 O 1.696630 -0.092693 -3.608927 C -1.082611 4.134308 1.084875 Zr -1.679250 -0.886954 1.697262 Zr 0.848203 1.650867 1.665911 O 0.126777 -1.736380 -3.589210 O 1.026172 -1.030596 -1.026958 O -0.523683 0.478079 -2.326870 O 1.053595 2.576146 -2.995412 C -0.017391 3.247168 -3.124329 H 0.000452 4.072737 -3.877745 O -1.111306 3.080766 -2.496117 O 2.335328 0.505586 0.494090 O 3.020520 -1.065393 2.574051 C 3.145138 0.003517 3.248479 H 3.906559 -0.010136 4.067113 O 2.503754 1.091869 3.094842 O -0.508137 -2.354342 0.515871 O -2.610955 -3.051250 -1.009188 H -2.882873 -2.861206 -0.011682 H -3.350287 -2.725398 -1.565822 O -3.048053 -2.504779 1.458825 O 0.351197 -0.351575 1.763051 O 0.334694 1.755952 -0.340844 O -1.794930 -0.366695 -0.334455 O 1.176570 -3.010473 2.564697 O 2.967232 2.586781 -1.099255 O -1.403103 1.392896 1.409668 O -0.939576 -2.470213 3.206085 O 2.481847 3.106505 1.065780 C 0.151361 -3.104137 3.315278 H 0.226163 -3.833481 4.160008 C 3.097331 3.269601 -0.034029 H 3.840629 4.104048 -0.068353 Zr -0.886576 -1.669371 -1.637674 Zr 1.640305 -1.632641 0.857383 O 0.097525 -3.614341 -1.702597 C 1.125762 -4.097534 -1.122659 O 1.721611 -3.598446 -0.111518 C 4.096582 -1.120617 -1.124872 O 3.598398 -0.105347 -1.717872 O 3.609096 -1.703232 -0.099605 Zr 1.623414 0.850778 -1.638783 O -0.042385 1.641548 3.661895 C -1.078580 1.073919 4.145249 O -1.657644 0.042468 3.666776 H -1.963336 1.962697 1.966925 H -0.658958 -3.303144 0.683817 H 3.281509 0.674034 0.659119 H -0.685759 0.638436 -3.274765 H -2.719901 -3.316039 1.896693 O -3.138116 1.108568 -2.508627 O -2.528884 -1.306972 -2.992022 H -2.949959 0.087601 -2.759235 H -2.970504 1.609637 -3.332669 H -2.231856 -1.308140 -3.924333 FWK-(HCOO)4b(OH)2(H2O)2 - mix-(1,4)-water/hydroxyl Eel(B3LYP)=-4470.936781445006 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.662306 1.651964 0.044937 O -3.659006 0.049384 1.655459 C -4.141976 1.077861 1.081191 Zr -1.677651 1.642098 -0.842590 O -0.043932 3.660014 1.648074 C 1.109819 -1.106851 -4.110377 O -1.668506 3.646392 0.058651 O 1.678901 -0.068105 -3.635306 C -1.085302 4.138616 1.079111 Zr -1.672265 -0.890490 1.694672 Zr 0.835332 1.650329 1.661859 O 0.093875 -1.697817 -3.612107 O 1.035282 -1.009796 -1.032411 O -0.535841 0.493043 -2.339016 O 0.963172 2.608327 -3.048780 C -0.121586 3.254830 -3.161831 H -0.144859 4.064279 -3.932970 O -1.193775 3.084404 -2.495533 O 2.337417 0.544154 0.485767 O 3.025688 -1.058015 2.567340 C 3.132058 0.003894 3.257554 H 3.884744 -0.014138 4.084205 O 2.482117 1.086094 3.109563 O -0.490037 -2.348867 0.495930 O -2.582696 -3.015508 -1.077506 H -2.844025 -2.841261 -0.062716 H -3.359162 -2.719094 -1.596830 O -3.031151 -2.512413 1.382072 O 0.356770 -0.354432 1.769549 O 0.332528 1.770984 -0.356701 O -1.764321 -0.364163 -0.322192 O -2.619790 -1.138417 -2.957994 O 1.179812 -3.005038 2.549147 O -1.403524 1.396151 1.405560 O -0.944973 -2.484558 3.180029 O -3.147761 1.023721 -2.472828 C 0.151467 -3.110441 3.292538 H 0.225646 -3.842926 4.134460 C -3.313079 -0.075680 -3.082548 H -4.157806 -0.120972 -3.813195 Zr -0.843489 -1.632257 -1.634886 Zr 1.652846 -1.616356 0.848194 O 0.126902 -3.586418 -1.728136 C 1.142612 -4.082910 -1.136366 O 1.741945 -3.581641 -0.128470 C 4.091868 -1.124530 -1.133696 O 3.575683 -0.142399 -1.756406 O 3.622896 -1.679174 -0.082577 Zr 1.634853 0.906105 -1.677485 O -0.052540 1.654654 3.655065 C -1.081023 1.077033 4.142953 O -1.652398 0.040343 3.666106 H -1.963339 1.965566 1.963793 H -0.636875 -3.299409 0.658246 H 3.280788 0.714475 0.665359 H -0.723749 0.651700 -3.283102 H -2.713241 -3.332698 1.811116 O 3.034248 2.484296 -1.314294 O 2.468518 3.137068 1.072013 H 2.744483 2.929167 0.062088 H 2.044390 4.019923 1.038568 H 3.945632 2.136204 -1.237759 FWK-(HCOO)4b(OH)(HCOO)c(H2O) - mix-nonadjacent water/hydroxyl Eel(B3LYP)=-4507.821534984939 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 C 1.139901 -4.090023 -1.130556 C 1.683299 -5.335426 -1.683299 O 0.114277 -3.600901 -1.713378 C 1.117509 -5.932403 -2.836594 O 1.743470 -3.581882 -0.130910 H 0.233892 -5.455725 -3.287805 Zr -0.802268 -1.638318 -1.612715 Zr 1.669468 -1.640237 0.877405 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 C 4.104166 -1.112651 -1.120898 C 5.335424 -1.683300 -1.683299 O 3.605134 -0.097261 -1.715055 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 O 3.623451 -1.688609 -0.088933 Zr 1.643191 0.871351 -1.640891 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 C -1.085082 1.067533 4.144992 C -1.683299 1.683298 5.335424 O -1.672326 0.041595 3.666840 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 O -0.043513 1.625867 3.660042 Zr 0.846701 1.631047 1.670385 Zr -1.687249 -0.920110 1.707711 C -1.094343 4.121085 1.100334 O -1.678924 3.624161 0.078511 O -0.069795 3.627092 1.678228 Zr -1.668041 1.636808 -0.816786 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 C -4.153932 1.072559 1.070453 C -5.335424 1.683298 1.683299 O -3.675931 0.042823 1.636903 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 O -3.675825 1.645279 0.026658 C 1.683299 -3.433574 -7.085688 C 2.836616 -2.836617 -7.651502 H 3.290541 -3.290140 -8.547285 C 1.117510 -2.836595 -5.932403 H 0.232597 -3.282333 -5.453004 C 1.117244 -1.122693 -4.099040 C 1.683299 -1.683300 -5.335424 O 1.692898 -0.096861 -3.601464 C 3.433573 -1.683300 -7.085688 C 2.836594 -1.117511 -5.932403 H 3.281802 -0.232616 -5.452535 O 0.100149 -1.714035 -3.602288 O 1.053588 -1.025311 -1.028617 O -0.583020 0.473123 -2.344147 O 1.060388 2.561386 -2.990802 C -0.001886 3.256364 -3.091297 H 0.020097 4.087420 -3.837913 O -1.080073 3.104598 -2.440826 O 2.346363 0.508088 0.494887 O 3.041456 -1.056815 2.581784 C 3.158564 0.015170 3.254049 H 3.921692 0.009315 4.070515 O 2.506426 1.096342 3.098771 O -0.539662 -2.373782 0.497653 O -3.208580 1.235482 -2.508553 H -3.146415 0.280456 -2.816280 H -4.090829 1.299952 -2.083105 O -3.013957 -2.482055 1.786582 O 0.372538 -0.373369 1.759601 O 0.337295 1.736428 -0.344431 O -1.822834 -0.398524 -0.353587 O -2.691340 -1.334739 -2.982135 O 1.244185 -3.040703 2.529773 O 2.973563 2.594093 -1.094106 O -1.406537 1.360234 1.400803 O -0.820345 -2.432747 3.260220 O -2.652717 -3.064689 -1.613769 O 2.467440 3.106084 1.068017 C 0.251163 -3.090023 3.334648 H 0.357128 -3.802509 4.190652 C -3.286738 -2.330749 -2.430679 H -4.355860 -2.537453 -2.670969 C 3.094061 3.273485 -0.023055 H 3.838154 4.106801 -0.049610 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 H 1.235532 -7.527550 -4.334071 H 4.334958 -7.527673 -1.237431 H 7.528159 -4.334758 -1.237781 H 7.529459 -1.236686 -4.333891 H -4.333001 1.234798 7.529387 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 H -1.235136 4.333135 7.529306 H -1.235412 7.527888 4.333884 H -4.334799 7.528019 1.237424 H -1.965476 1.929302 1.960276 H -0.754426 -3.312236 0.662923 H 3.291336 0.684718 0.660947 H -0.728615 0.637611 -3.295565 H -3.862262 -2.204660 1.385846 FWK'-(HCOO)5b(H2O)2 - mix-2waters Eel(B3LYP)=-4507.815746692308 (a.u.) C -1.683299 7.085689 3.433573 C -1.117509 5.932402 2.836594 H -0.233334 5.454427 3.285703 C -2.836616 7.651502 2.836616 H -3.290893 8.546694 3.290749 C -3.433574 7.085689 1.683299 C -1.683299 5.335424 1.683299 C -2.836594 5.932402 1.117510 H -3.286173 5.454390 0.233564 C 3.433574 -7.085689 -1.683299 C 2.836594 -5.932402 -1.117510 H 3.288433 -5.455726 -0.234201 C 2.836616 -7.651502 -2.836616 H 3.290601 -8.546975 -3.290467 C 1.683299 -7.085689 -3.433573 C 1.119381 -4.095166 -1.124239 C 1.683299 -5.335424 -1.683299 O 0.103937 -3.604345 -1.721053 C 1.117509 -5.932402 -2.836594 O 1.714485 -3.597183 -0.115343 H 0.233892 -5.455724 -3.287805 Zr -0.797434 -1.601988 -1.562173 Zr 1.561317 -1.628227 0.836369 C 7.085689 -3.433574 -1.683299 C 7.651502 -2.836616 -2.836616 H 8.544811 -3.295550 -3.288012 C 5.932402 -2.836594 -1.117510 H 5.453415 -3.284221 -0.233337 C 4.095367 -1.113305 -1.119813 C 5.335424 -1.683299 -1.683299 O 3.629587 -0.073752 -1.705511 C 7.085689 -1.683299 -3.433573 C 5.932402 -1.117509 -2.836594 H 5.452169 -0.232790 -3.281896 O 3.586807 -1.700898 -0.111573 Zr 1.665711 0.895559 -1.657267 C -1.683299 3.433573 7.085688 C -2.836616 2.836616 7.651502 H -3.290458 3.290276 8.547262 C -1.117510 2.836594 5.932403 H -0.232135 3.282179 5.453650 C -1.078852 1.094688 4.127468 C -1.683299 1.683299 5.335424 O -1.640694 0.061289 3.638264 C -3.433573 1.683299 7.085688 C -2.836594 1.117510 5.932403 H -3.281149 0.231658 5.453702 O -0.059682 1.699881 3.644271 Zr 0.875192 1.689565 1.661445 Zr -1.585349 -0.847863 1.611228 C -1.066817 4.155496 1.063457 O -1.636389 3.679184 0.025276 O -0.024298 3.681546 1.626786 Zr -1.665372 1.680149 -0.867319 C -7.085689 3.433574 1.683299 C -7.651502 2.836616 2.836616 H -8.546530 3.291417 3.290581 C -5.932402 2.836594 1.117510 H -5.453265 3.281573 0.232037 C -4.127438 1.090886 1.079415 C -5.335424 1.683299 1.683299 O -3.638829 0.053342 1.634555 C -7.085689 1.683299 3.433573 C -5.932402 1.117509 2.836594 H -5.453156 0.231694 3.280703 O -3.645169 1.702043 0.062313 C 1.683299 -3.433573 -7.085688 C 2.836616 -2.836616 -7.651502 H 3.290541 -3.290139 -8.547285 C 1.117510 -2.836594 -5.932403 H 0.232597 -3.282332 -5.453004 C 1.122068 -1.110621 -4.098054 C 1.683299 -1.683299 -5.335424 O 1.708501 -0.075624 -3.625941 C 3.433573 -1.683299 -7.085688 C 2.836594 -1.117510 -5.932403 H 3.281802 -0.232615 -5.452535 O 0.108904 -1.695297 -3.593205 O 1.106135 -1.008509 -1.097477 O -0.486949 0.515536 -2.327107 O 1.082741 2.616760 -3.003715 C 0.005150 3.275943 -3.147967 H 0.021564 4.090710 -3.913335 O -1.089561 3.111646 -2.522980 O 2.331285 0.519888 0.483879 O 2.967292 -1.089811 2.575263 C 3.111566 -0.026636 3.252309 H 3.848974 -0.067971 4.092784 O 2.520837 1.090821 3.085454 O -0.502125 -2.200519 0.454099 O -2.549731 -3.188238 -1.245874 H -2.202692 -4.100644 -1.353757 H -3.248936 -3.085826 -1.928804 O -3.121758 -2.610030 1.365145 O 0.385176 -0.296869 1.845383 O 0.348668 1.757894 -0.353910 O -1.876443 -0.315126 -0.384443 O -2.606160 -1.125279 -2.917089 O 1.079464 -3.020774 2.552783 O 3.009640 2.621133 -1.104700 O -1.373063 1.417071 1.372776 O -1.069119 -2.508052 3.104431 O -3.098063 1.067750 -2.515277 O 2.522204 3.125072 1.062870 C 0.002064 -3.185620 3.202233 H -0.004672 -4.017614 3.950525 C -3.289745 -0.063151 -3.066015 H -4.158163 -0.127193 -3.768146 C 3.150414 3.285940 -0.029480 H 3.914829 4.101532 -0.048240 H 1.234864 -4.331451 -7.531478 H 4.333454 -1.234999 -7.528811 H 1.235532 -7.527549 -4.334071 H 4.334958 -7.527672 -1.237431 H 7.528159 -4.334757 -1.237781 H 7.529459 -1.236685 -4.333891 H -4.333001 1.234799 7.529387 H -7.529077 1.234931 4.333282 H -7.529916 4.333393 1.236562 H -1.235136 4.333136 7.529306 H -1.235412 7.527889 4.333884 H -4.334799 7.528020 1.237424 H -1.956235 1.943656 1.948454 H -2.693493 -3.335513 1.869599 H 3.281207 0.642133 0.666343 H -0.670607 0.638118 -3.276991 H -3.037036 -2.903008 0.411689 FWK-(HCOO)5b(OH)(H2O) - mix-water/hydroxyl Eel(B3LYP)=-4507.836735871752 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 C 1.135570 -4.089160 -1.130569 C 1.683299 -5.335426 -1.683299 O 0.119447 -3.592140 -1.721936 C 1.117509 -5.932403 -2.836594 O 1.728655 -3.593752 -0.115789 H 0.233892 -5.455725 -3.287805 Zr -0.854023 -1.640606 -1.634040 Zr 1.648904 -1.634905 0.866895 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 C 4.099211 -1.118460 -1.122868 C 5.335424 -1.683300 -1.683299 O 3.602471 -0.100857 -1.713497 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 O 3.611060 -1.700987 -0.097679 Zr 1.635102 0.864665 -1.636362 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 C -1.077181 1.072456 4.146841 C -1.683299 1.683298 5.335424 O -1.652618 0.038312 3.668426 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 O -0.041835 1.641806 3.663327 Zr 0.847182 1.647123 1.667772 Zr -1.675081 -0.889174 1.696400 C -1.085927 4.131530 1.086845 O -1.663729 3.642791 0.058019 O -0.057713 3.643219 1.665220 Zr -1.668439 1.641652 -0.834881 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 C -4.141264 1.079695 1.080615 C -5.335424 1.683298 1.683299 O -3.658096 0.052247 1.656231 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 O -3.659996 1.652319 0.043282 C 1.683299 -3.433574 -7.085688 C 2.836616 -2.836617 -7.651502 H 3.290541 -3.290140 -8.547285 C 1.117510 -2.836595 -5.932403 H 0.232597 -3.282333 -5.453004 C 1.119907 -1.119992 -4.098749 C 1.683299 -1.683300 -5.335424 O 1.705831 -0.099038 -3.603950 C 3.433573 -1.683300 -7.085688 C 2.836594 -1.117511 -5.932403 H 3.281802 -0.232616 -5.452535 O 0.097124 -1.704954 -3.606425 O 1.030619 -1.024040 -1.023592 O -0.510579 0.487378 -2.328187 O 1.062154 2.581267 -2.986842 C -0.011273 3.251305 -3.114241 H 0.005803 4.077323 -3.866910 O -1.102226 3.082532 -2.484170 O 2.336461 0.502993 0.496670 O 3.020752 -1.072872 2.581362 C 3.143423 -0.002411 3.255502 H 3.901450 -0.016374 4.076891 O 2.503208 1.085073 3.096985 O -0.496236 -2.352842 0.500164 O -2.594524 -3.006763 -1.080022 H -2.855664 -2.833818 -0.060269 H -3.372300 -2.711444 -1.598069 O -3.041565 -2.507628 1.372550 O 0.356803 -0.359369 1.773004 O 0.338701 1.753978 -0.339602 O -1.766508 -0.366936 -0.323863 O -2.610300 -1.121906 -2.964595 O 1.163155 -3.013546 2.563982 O 2.979993 2.591024 -1.091328 O -1.400998 1.388168 1.408758 O -0.963753 -2.490053 3.181433 O -3.112749 1.047404 -2.486540 O 2.483217 3.102751 1.073021 C 0.129665 -3.119164 3.301058 H 0.197097 -3.853706 4.141323 C -3.287597 -0.050195 -3.098114 H -4.124389 -0.083740 -3.837901 C 3.107029 3.268176 -0.021239 H 3.854714 4.098650 -0.047507 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 H 1.235532 -7.527550 -4.334071 H 4.334958 -7.527673 -1.237431 H 7.528159 -4.334758 -1.237781 H 7.529459 -1.236686 -4.333891 H -4.333001 1.234798 7.529387 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 H -1.235136 4.333135 7.529306 H -1.235412 7.527888 4.333884 H -4.334799 7.528019 1.237424 H -1.958551 1.958619 1.968081 H -0.641999 -3.304066 0.661447 H 3.281786 0.675109 0.664758 H -0.687158 0.658103 -3.272106 H -2.733293 -3.326825 1.810338 FWK-(HCOO)6b - all-formate bridging Eel(B3LYP)=-4544.734417127642 (a.u.) C -1.683299 7.085689 3.433573 C -1.117509 5.932402 2.836594 H -0.233334 5.454427 3.285703 C -2.836616 7.651502 2.836616 H -3.290893 8.546694 3.290749 C -3.433574 7.085689 1.683299 C -1.683299 5.335424 1.683299 C -2.836594 5.932402 1.117510 H -3.286173 5.454390 0.233564 C 3.433574 -7.085689 -1.683299 C 2.836594 -5.932402 -1.117510 H 3.288433 -5.455726 -0.234201 C 2.836616 -7.651502 -2.836616 H 3.290601 -8.546975 -3.290467 C 1.683299 -7.085689 -3.433573 C 1.122512 -4.096338 -1.123786 C 1.683299 -5.335424 -1.683299 O 0.102676 -3.601486 -1.711951 C 1.117509 -5.932402 -2.836594 O 1.709073 -3.602353 -0.102878 H 0.233892 -5.455724 -3.287805 Zr -0.863692 -1.637144 -1.639565 Zr 1.635804 -1.637826 0.861545 C 7.085689 -3.433574 -1.683299 C 7.651502 -2.836616 -2.836616 H 8.544811 -3.295550 -3.288012 C 5.932402 -2.836594 -1.117510 H 5.453415 -3.284221 -0.233337 C 4.095426 -1.123974 -1.124330 C 5.335424 -1.683299 -1.683299 O 3.601666 -0.103299 -1.711790 C 7.085689 -1.683299 -3.433573 C 5.932402 -1.117509 -2.836594 H 5.452169 -0.232790 -3.281896 O 3.599977 -1.711871 -0.104864 Zr 1.638444 0.863186 -1.637312 C -1.683299 3.433573 7.085688 C -2.836616 2.836616 7.651502 H -3.290458 3.290276 8.547262 C -1.117510 2.836594 5.932403 H -0.232135 3.282179 5.453650 C -1.079742 1.080614 4.140253 C -1.683299 1.683299 5.335424 O -1.654703 0.049253 3.653563 C -3.433573 1.683299 7.085688 C -2.836594 1.117510 5.932403 H -3.281149 0.231658 5.453702 O -0.046795 1.654742 3.655501 Zr 0.854965 1.662215 1.664855 Zr -1.664698 -0.853751 1.663767 C -1.079993 4.139551 1.081231 O -1.654530 3.654526 0.048711 O -0.048407 3.653193 1.656009 Zr -1.663152 1.664970 -0.853118 C -7.085689 3.433574 1.683299 C -7.651502 2.836616 2.836616 H -8.546530 3.291417 3.290581 C -5.932402 2.836594 1.117510 H -5.453265 3.281573 0.232037 C -4.140089 1.080819 1.080174 C -5.335424 1.683299 1.683299 O -3.654549 0.048536 1.654508 C -7.085689 1.683299 3.433573 C -5.932402 1.117509 2.836594 H -5.453156 0.231694 3.280703 O -3.654471 1.655572 0.048125 C 1.683299 -3.433573 -7.085688 C 2.836616 -2.836616 -7.651502 H 3.290541 -3.290139 -8.547285 C 1.117510 -2.836594 -5.932403 H 0.232597 -3.282332 -5.453004 C 1.123260 -1.123243 -4.096231 C 1.683299 -1.683299 -5.335424 O 1.710793 -0.103211 -3.601668 C 3.433573 -1.683299 -7.085688 C 2.836594 -1.117510 -5.932403 H 3.281802 -0.232615 -5.452535 O 0.102310 -1.710149 -3.602285 O 1.026417 -1.027036 -1.027570 O -0.498319 0.500397 -2.335850 O 1.085720 2.585122 -2.987123 C 0.017782 3.262327 -3.120626 H 0.042731 4.086055 -3.875327 O -1.076269 3.102609 -2.493108 O 2.334356 0.497539 0.497702 O 2.990295 -1.090544 2.583052 C 3.123118 -0.022164 3.259559 H 3.877167 -0.046520 4.083941 O 2.495983 1.072193 3.098697 O -0.501944 -2.333784 0.496226 O -2.587683 -2.987193 -1.091945 C -3.265749 -3.117228 -0.023900 H -4.094659 -3.866201 -0.049929 O -3.102304 -2.491800 1.070807 O 0.342602 -0.343691 1.762815 O 0.342714 1.757758 -0.340112 O -1.755991 -0.340049 -0.341930 O -2.583967 -1.080839 -2.989579 O 1.080383 -2.988982 2.581506 O 2.990968 2.584818 -1.086510 O -1.399802 1.399879 1.400980 O -1.081894 -2.495776 3.098993 O -3.100632 1.081473 -2.495123 O 2.496600 3.098549 1.076888 C 0.012881 -3.122553 3.258910 H 0.037800 -3.876544 4.083317 C -3.261439 -0.012993 -3.121943 H -4.087020 -0.038095 -3.874655 C 3.124415 3.259682 -0.016981 H 3.879822 4.082841 -0.039946 H 1.234864 -4.331451 -7.531478 H 4.333454 -1.234999 -7.528811 H 1.235532 -7.527549 -4.334071 H 4.334958 -7.527672 -1.237431 H 7.528159 -4.334757 -1.237781 H 7.529459 -1.236685 -4.333891 H -4.333001 1.234799 7.529387 H -7.529077 1.234931 4.333282 H -7.529916 4.333393 1.236562 H -1.235136 4.333136 7.529306 H -1.235412 7.527889 4.333884 H -4.334799 7.528020 1.237424 H -1.961480 1.962229 1.964722 H -0.668141 -3.280835 0.661448 H 3.281365 0.662461 0.665367 H -0.663649 0.668346 -3.282630 FWK-(HCOO)6c - all-formate chelating Eel(B3LYP)=-4544.663483492150 (a.u.) C -1.683299 7.085689 3.433573 C -1.117509 5.932402 2.836594 H -0.233334 5.454427 3.285703 C -2.836616 7.651502 2.836616 H -3.290893 8.546694 3.290749 C -3.433574 7.085689 1.683299 C -1.683299 5.335424 1.683299 C -2.836594 5.932402 1.117510 H -3.286173 5.454390 0.233564 C 3.433574 -7.085689 -1.683299 C 2.836594 -5.932402 -1.117510 H 3.288433 -5.455726 -0.234201 C 2.836616 -7.651502 -2.836616 H 3.290601 -8.546975 -3.290467 C 1.683299 -7.085689 -3.433573 C 1.123618 -4.099235 -1.123965 C 1.683299 -5.335424 -1.683298 O 0.103434 -3.595327 -1.704761 C 1.117509 -5.932402 -2.836594 O 1.703744 -3.594900 -0.103993 H 0.233892 -5.455724 -3.287805 Zr -0.832710 -1.646233 -1.646491 Zr 1.644983 -1.645515 0.834893 C 7.085689 -3.433574 -1.683299 C 7.651502 -2.836616 -2.836616 H 8.544811 -3.295550 -3.288012 C 5.932402 -2.836594 -1.117510 H 5.453415 -3.284221 -0.233337 C 4.099312 -1.124851 -1.123107 C 5.335424 -1.683299 -1.683300 O 3.595416 -0.104681 -1.703657 C 7.085689 -1.683299 -3.433573 C 5.932402 -1.117509 -2.836594 H 5.452169 -0.232790 -3.281896 O 3.595345 -1.705123 -0.102911 Zr 1.648521 0.833531 -1.646685 C -1.683299 3.433573 7.085688 C -2.836616 2.836616 7.651502 H -3.290458 3.290276 8.547262 C -1.117510 2.836594 5.932403 H -0.232135 3.282179 5.453650 C -1.079383 1.079122 4.146000 C -1.683299 1.683299 5.335424 O -1.645872 0.043665 3.653565 C -3.433573 1.683299 7.085688 C -2.836594 1.117510 5.932403 H -3.281149 0.231658 5.453702 O -0.044181 1.645695 3.653623 Zr 0.828577 1.675798 1.675157 Zr -1.676050 -0.826654 1.674135 C -1.076948 4.148035 1.077014 O -1.642268 3.656423 0.040612 O -0.040341 3.656406 1.641864 Zr -1.672985 1.677287 -0.829910 C -7.085689 3.433574 1.683299 C -7.651502 2.836616 2.836616 H -8.546530 3.291417 3.290581 C -5.932402 2.836594 1.117510 H -5.453265 3.281573 0.232037 C -4.147117 1.078921 1.076160 C -5.335424 1.683299 1.683299 O -3.655108 0.042430 1.641006 C -7.085689 1.683299 3.433573 C -5.932402 1.117509 2.836594 H -5.453156 0.231694 3.280703 O -3.655224 1.644876 0.040312 C 1.683299 -3.433573 -7.085688 C 2.836616 -2.836616 -7.651502 H 3.290541 -3.290139 -8.547285 C 1.117510 -2.836594 -5.932403 H 0.232597 -3.282332 -5.453004 C 1.124375 -1.124458 -4.099005 C 1.683300 -1.683299 -5.335424 O 1.705908 -0.105346 -3.594491 C 3.433573 -1.683299 -7.085688 C 2.836594 -1.117510 -5.932403 H 3.281802 -0.232615 -5.452535 O 0.103721 -1.704394 -3.595302 O 1.038938 -1.039527 -1.037350 O -0.551530 0.554031 -2.360582 O 1.490482 2.628881 -3.047374 C -2.612785 2.637799 -3.143351 H -3.024809 3.052440 -4.093176 O -1.591242 3.172346 -2.598614 O 2.359839 0.553251 0.554249 O 3.046685 -1.476752 2.630586 C 3.140952 2.629349 2.624726 H 4.090490 3.043036 3.038500 O 2.593475 1.613204 3.168111 O -0.554006 -2.358590 0.554585 O -2.631705 -3.041710 -1.480714 C -2.620293 -3.140249 2.630730 H -3.031223 -4.091016 3.044286 O -3.167358 -2.593141 1.616304 O 0.364640 -0.364057 1.794598 O 0.368124 1.792321 -0.366730 O -1.788908 -0.362156 -0.366807 O -2.632480 -1.480561 -3.042939 O 1.495457 -3.048866 2.628780 O 3.050180 2.628766 -1.483911 O -1.403437 1.405518 1.402090 O -1.598261 -2.596218 3.165990 O -3.160127 1.622513 -2.597281 O 2.598562 3.167215 1.603214 C 2.446471 -2.436254 3.222487 H 2.748264 -2.735381 4.253515 C -3.226305 -2.433558 -2.433949 H -4.259559 -2.730526 -2.730155 C 2.444635 3.221963 -2.439444 H 2.744841 4.253378 -2.738496 H 1.234864 -4.331451 -7.531478 H 4.333454 -1.234999 -7.528811 H 1.235532 -7.527549 -4.334071 H 4.334958 -7.527672 -1.237431 H 7.528159 -4.334757 -1.237781 H 7.529459 -1.236685 -4.333891 H -4.333001 1.234799 7.529387 H -7.529077 1.234931 4.333282 H -7.529916 4.333393 1.236562 H -1.235136 4.333136 7.529306 H -1.235412 7.527889 4.333884 H -4.334799 7.528020 1.237424 H -1.966529 1.968477 1.965226 H -0.707702 -3.311563 0.710590 H 3.312921 0.708249 0.708437 H -0.704312 0.707447 -3.314147 FWK-(HCOO)5b-COO/NH2-GlyGly_1 Eel(B3LYP)=-4847.408894688290 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627559 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.017937 -15.407300 3.617818 C -8.453246 -16.645439 3.061769 O -10.035180 -14.911874 3.026491 C -9.019036 -17.242417 1.908474 O -8.434637 -14.913903 4.641296 H -9.902653 -16.765739 1.457263 Zr -11.010539 -12.948199 3.100934 Zr -8.514377 -12.950339 5.591953 C -3.050855 -14.743589 3.061770 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511732 C -6.050216 -12.435391 3.607161 C -4.801120 -12.993314 3.061770 O -6.550844 -11.426034 3.007165 C -3.050856 -12.993314 1.311496 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.547255 -13.010030 4.631410 Zr -8.524935 -10.441415 3.082843 C -11.819844 -7.876442 11.830757 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.224166 -10.236453 8.888454 C -11.819844 -9.626716 10.080493 O -11.796447 -11.270138 8.403875 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.194651 -9.660822 8.404259 Zr -9.282279 -9.644723 6.446151 Zr -11.804243 -12.166264 6.406766 C -11.242570 -7.181257 5.827366 O -11.826921 -7.660113 4.797178 O -10.240297 -7.688826 6.418746 Zr -11.796780 -9.638779 3.900976 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862579 H -15.589810 -8.028442 4.977105 C -14.278635 -10.232712 5.824866 C -15.471969 -9.626716 6.428367 O -13.796115 -11.266880 6.398682 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.792542 -9.658754 4.793455 C -8.453246 -14.743588 -2.340619 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.023189 -12.432316 0.641967 C -8.453246 -12.993314 -0.590355 O -8.443036 -11.406498 1.133304 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.043172 -13.019298 1.136174 O -9.113142 -12.335378 3.709156 O -10.649478 -10.813531 2.411145 O -9.097502 -8.770927 1.717245 C -10.132225 -8.032427 1.648907 H -10.081680 -7.171541 0.940264 O -11.227851 -8.195492 2.268652 O -7.802533 -10.729081 5.228917 O -7.118871 -12.503053 7.260287 C -7.072955 -11.509331 8.061548 H -6.367225 -11.609157 8.923380 O -7.728155 -10.434874 7.976193 O -10.648540 -13.642897 5.229828 O -12.732639 -14.297776 3.643560 C -13.410164 -14.427753 4.712538 H -14.238562 -15.177379 4.686017 O -13.247244 -13.802552 5.806700 O -9.795183 -11.667676 6.506001 O -9.778054 -9.528935 4.407837 O -11.891493 -11.649267 4.401727 O -12.732240 -12.383598 1.757528 O -9.080708 -14.324982 7.308228 O -11.541987 -9.919017 6.151394 O -11.237665 -13.815544 7.832466 O -13.240215 -10.219488 2.257911 C -10.146233 -14.451311 7.987806 H -10.126344 -15.206780 8.811210 C -13.405637 -11.311862 1.629886 H -14.232918 -11.332862 0.878692 H -8.900158 -15.644472 -2.783507 H -5.802563 -12.545621 -2.783693 H -8.900443 -18.838179 0.410518 H -5.801612 -18.837962 3.508351 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -7.710763 -6.500858 3.851044 O -8.921940 -6.283194 3.710332 C -6.887385 -7.347094 2.884101 H -7.353977 -7.341293 1.885682 N -6.840502 -8.739948 3.411130 H -6.748809 -8.682693 4.442525 H -5.973064 -9.193440 3.086174 H -5.860941 -6.935075 2.804308 C -7.748173 -7.044824 7.069510 O -7.677107 -8.190049 6.431398 O -7.954257 -6.923718 8.285018 C -7.601122 -5.789097 6.197992 H -8.627136 -5.408908 6.016599 N -6.980568 -6.055530 4.919574 H -6.008557 -6.375567 4.965726 H -7.047560 -5.013660 6.759829 FWK-(HCOO)5b-COO/NH2-GlyGly_2 Eel(B3LYP)=-4847.414339591390 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581663 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862579 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627559 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.014566 -15.403750 3.615396 C -8.453245 -16.645439 3.061769 O -10.038674 -14.915935 3.028554 C -9.019036 -17.242417 1.908475 O -8.423052 -14.901205 4.628704 H -9.902653 -16.765739 1.457263 Zr -11.007614 -12.951847 3.099373 Zr -8.504002 -12.928061 5.576492 C -3.050856 -14.743589 3.061770 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.070319 -12.474897 3.598524 C -4.801121 -12.993314 3.061769 O -6.632299 -11.553341 2.937326 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.526629 -13.016769 4.664238 Zr -8.509675 -10.427598 3.057430 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.225895 -10.225474 8.879620 C -11.819844 -9.626716 10.080493 O -11.797242 -11.259858 8.395826 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.203781 -9.640719 8.385296 Zr -9.299913 -9.668920 6.402131 Zr -11.809284 -12.172026 6.404795 C -11.220630 -7.169339 5.822078 O -11.806381 -7.656541 4.799447 O -10.179822 -7.653056 6.386125 Zr -11.808101 -9.645309 3.889359 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862579 H -15.589810 -8.028442 4.977105 C -14.280075 -10.231446 5.822829 C -15.471969 -9.626716 6.428367 O -13.797523 -11.267273 6.393128 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.795199 -9.653761 4.792679 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.040391 -12.418769 0.627533 C -8.453246 -12.993314 -0.590355 O -8.496081 -11.361901 1.089862 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.045149 -13.023636 1.133555 O -9.126816 -12.333322 3.699373 O -10.657566 -10.809031 2.411823 O -9.168172 -8.701631 1.690814 C -10.245752 -8.044491 1.580695 H -10.261862 -7.230501 0.814336 O -11.320320 -8.207603 2.246417 O -7.824651 -10.756959 5.203464 O -7.134728 -12.402508 7.288092 C -7.026138 -11.348128 7.987520 H -6.250892 -11.359213 8.791836 O -7.711408 -10.284766 7.875024 O -10.644618 -13.642608 5.231763 O -12.732456 -14.306549 3.652305 C -13.406720 -14.438168 4.721747 H -14.232625 -15.190721 4.699678 O -13.243747 -13.810461 5.815805 O -9.805812 -11.662525 6.509414 O -9.779251 -9.494226 4.377444 O -11.894067 -11.650599 4.402454 O -12.732397 -12.403576 1.754879 O -9.046803 -14.292338 7.306223 O -11.544566 -9.909380 6.139845 O -11.210540 -13.810533 7.835969 O -13.266418 -10.249278 2.266302 C -10.108378 -14.428218 7.990536 H -10.074118 -15.177267 8.819516 C -13.420793 -11.340670 1.634846 H -14.251919 -11.369902 0.888077 H -8.900413 -15.644153 -2.783985 H -5.802139 -12.545900 -2.783145 H -8.900331 -18.838090 0.410403 H -5.801694 -18.838140 3.508383 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -5.360727 -8.882120 5.609009 O -5.308684 -10.134419 5.648576 C -6.163717 -8.068999 6.611627 H -6.141237 -8.563729 7.598187 N -7.571599 -7.993971 6.130377 H -7.559787 -7.835616 5.105804 H -8.010222 -7.148463 6.524987 H -5.733762 -7.052158 6.707574 C -5.822313 -8.955451 2.497487 O -6.937676 -8.928247 3.179447 O -5.728534 -9.163328 1.280005 C -4.535574 -8.759264 3.322602 H -4.095719 -9.766850 3.466343 N -4.788914 -8.161753 4.618425 H -4.976328 -7.154291 4.619224 H -3.811944 -8.150964 2.751931 FWK-(HCOO)5b-COO-GlyGly_1(+) Eel(B3LYP)=-4847.877065547870 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.013493 -15.405626 3.622078 C -8.453246 -16.645439 3.061769 O -10.035296 -14.913437 3.034974 C -9.019036 -17.242417 1.908474 O -8.425301 -14.908982 4.640979 H -9.902653 -16.765739 1.457263 Zr -11.002131 -12.949784 3.103421 Zr -8.502175 -12.940688 5.608262 C -3.050856 -14.743589 3.061769 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627559 H -4.683130 -14.594236 4.511731 C -6.047296 -12.438713 3.618466 C -4.801121 -12.993314 3.061769 O -6.539716 -11.428151 3.020950 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.530985 -13.026506 4.640458 Zr -8.501780 -10.446979 3.112337 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677472 H -10.368680 -8.027836 10.198718 C -11.219500 -10.228822 8.882489 C -11.819844 -9.626716 10.080492 O -11.797080 -11.259422 8.396466 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.188183 -9.654751 8.395487 Zr -9.284954 -9.648044 6.402891 Zr -11.805457 -12.163808 6.406405 C -11.218516 -7.170356 5.823551 O -11.795785 -7.654984 4.792147 O -10.185789 -7.656689 6.395579 Zr -11.806117 -9.645035 3.887865 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.280011 -10.231860 5.822346 C -15.471969 -9.626716 6.428367 O -13.795830 -11.265399 6.395214 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.796064 -9.658811 4.788588 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019034 -14.146609 -1.187334 H -9.903948 -14.592347 -0.707936 C -9.013864 -12.430802 0.647870 C -8.453246 -12.993314 -0.590356 O -8.428794 -11.408228 1.140808 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187334 H -6.854743 -11.542630 -0.707467 O -10.033454 -13.019579 1.142498 O -9.112679 -12.341491 3.713300 O -10.636734 -10.809799 2.409176 O -9.036784 -8.711580 1.776797 C -10.106541 -8.037128 1.638144 H -10.075297 -7.205975 0.891737 O -11.207830 -8.205982 2.250209 O -7.815984 -10.817708 5.239011 O -7.133297 -12.389330 7.313824 C -6.988175 -11.313260 7.975757 H -6.197783 -11.319012 8.765546 O -7.646060 -10.234386 7.841313 O -10.638928 -13.641506 5.241162 O -12.725021 -14.300795 3.651971 C -13.402677 -14.431487 4.720244 H -14.230885 -15.181287 4.694144 O -13.239776 -13.806290 5.815063 O -9.803083 -11.652860 6.506292 O -9.805905 -9.557334 4.400571 O -11.895334 -11.651199 4.399487 O -12.721454 -12.393269 1.751406 O -9.052131 -14.289454 7.332830 O -11.542162 -9.908600 6.143591 O -11.218570 -13.804714 7.843814 O -13.237109 -10.230347 2.244455 C -10.120899 -14.424848 8.008435 H -10.093855 -15.175142 8.836244 C -13.398414 -11.325291 1.618449 H -14.224115 -11.350383 0.865871 H -8.900331 -15.644399 -2.783491 H -5.802601 -12.545726 -2.783956 H -8.900503 -18.838057 0.410495 H -5.801718 -18.838256 3.508328 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -4.325923 -9.690197 5.022759 O -5.201054 -10.243028 5.732531 C -3.078752 -10.488778 4.651902 H -3.084596 -10.728818 3.572043 N -3.119390 -11.743787 5.449315 H -3.049401 -12.601397 4.867827 H -4.056437 -11.740481 5.933189 H -2.154822 -9.928206 4.876545 H -2.380394 -11.776368 6.172450 C -6.863756 -8.237252 4.807767 O -7.104209 -8.785277 3.683748 O -7.647093 -8.217795 5.809155 C -5.506692 -7.554814 4.966554 H -5.476411 -6.660498 4.316978 N -4.413932 -8.437000 4.570206 H -3.646035 -8.052413 4.011601 H -5.384145 -7.230902 6.018046 FWK-(HCOO)5b-COO-GlyGly_2(+) Eel(B3LYP)=-4847.876553627042 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627559 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.012586 -15.405645 3.621864 C -8.453245 -16.645439 3.061769 O -10.032532 -14.910771 3.033870 C -9.019036 -17.242417 1.908474 O -8.425271 -14.911187 4.642209 H -9.902653 -16.765739 1.457263 Zr -10.998820 -12.947224 3.105781 Zr -8.498313 -12.945248 5.608417 C -3.050856 -14.743589 3.061769 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.039978 -12.433372 3.621965 C -4.801121 -12.993314 3.061769 O -6.535379 -11.415150 3.031969 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.533121 -13.019081 4.644084 Zr -8.496916 -10.447538 3.104865 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.215583 -10.234222 8.887563 C -11.819844 -9.626716 10.080493 O -11.794714 -11.262701 8.399562 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.176841 -9.667636 8.407441 Zr -9.282187 -9.645167 6.413102 Zr -11.802092 -12.164309 6.407969 C -11.220708 -7.178493 5.833629 O -11.800698 -7.661406 4.807322 O -10.210388 -7.669404 6.432762 Zr -11.799817 -9.643815 3.893706 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.278044 -10.231249 5.824287 C -15.471969 -9.626716 6.428367 O -13.794240 -11.264958 6.397314 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.792297 -9.656319 4.792487 C -8.453246 -14.743588 -2.340619 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.013317 -12.430869 0.647201 C -8.453246 -12.993314 -0.590356 O -8.426630 -11.408645 1.139168 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.032874 -13.018150 1.143131 O -9.106772 -12.338216 3.717640 O -10.635506 -10.809267 2.409901 O -9.055397 -8.713501 1.769355 C -10.104688 -8.002929 1.683847 H -10.056859 -7.125758 0.993188 O -11.210778 -8.189046 2.283190 O -7.801604 -10.813166 5.247781 O -7.147072 -12.385442 7.336319 C -7.002645 -11.311006 7.999953 H -6.239797 -11.329647 8.816443 O -7.627205 -10.214327 7.836285 O -10.636360 -13.641675 5.241905 O -12.722177 -14.299203 3.652047 C -13.400261 -14.429724 4.720015 H -14.229078 -15.178822 4.693424 O -13.237205 -13.805122 5.815254 O -9.796229 -11.651480 6.503948 O -9.795043 -9.559841 4.407830 O -11.892631 -11.651405 4.402146 O -12.720702 -12.389518 1.755764 O -9.050617 -14.294480 7.329312 O -11.539923 -9.913347 6.149342 O -11.214587 -13.804921 7.843798 O -13.233531 -10.225982 2.250656 C -10.118783 -14.428925 8.005844 H -10.092984 -15.181479 8.831548 C -13.396186 -11.320424 1.624051 H -14.222206 -11.343923 0.871683 H -8.900304 -15.644429 -2.783452 H -5.802552 -12.545769 -2.783881 H -8.900522 -18.838074 0.410512 H -5.801634 -18.838145 3.508254 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -8.416369 -5.120357 4.932255 O -9.180788 -5.676965 4.122435 C -8.911867 -3.925906 5.753100 H -9.052583 -4.221057 6.808998 N -10.218103 -3.514800 5.177166 H -10.938167 -3.324112 5.898521 H -10.524547 -4.314869 4.566314 H -8.203513 -3.079965 5.721520 H -10.133816 -2.676338 4.577031 C -7.208008 -7.928018 4.636194 O -7.175728 -8.732921 3.649646 O -7.712721 -8.166260 5.778070 C -6.535390 -6.576524 4.410557 H -5.477232 -6.665472 4.723212 N -7.142037 -5.490270 5.153175 H -6.583081 -4.979772 5.840987 H -6.547625 -6.366919 3.323144 FWK-(HCOO)5b-COO-GlyGly_1 Eel(B3LYP)=-4847.417866213110 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.015427 -15.406784 3.622822 C -8.453246 -16.645439 3.061769 O -10.034738 -14.913171 3.032294 C -9.019036 -17.242417 1.908474 O -8.431380 -14.914409 4.645290 H -9.902653 -16.765739 1.457263 Zr -11.000600 -12.948002 3.102974 Zr -8.500350 -12.940649 5.606123 C -3.050856 -14.743589 3.061770 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.044560 -12.438949 3.619246 C -4.801121 -12.993314 3.061770 O -6.540882 -11.426468 3.023879 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.540503 -13.032670 4.632897 Zr -8.494164 -10.445837 3.118159 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.220212 -10.231289 8.883251 C -11.819844 -9.626716 10.080492 O -11.800041 -11.260890 8.397618 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.187441 -9.659252 8.398411 Zr -9.286290 -9.653956 6.404065 Zr -11.806550 -12.166435 6.405541 C -11.221673 -7.173377 5.826372 O -11.797564 -7.655819 4.792701 O -10.194917 -7.662398 6.404120 Zr -11.803851 -9.646468 3.888025 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.280767 -10.233151 5.821167 C -15.471969 -9.626716 6.428367 O -13.798860 -11.268043 6.393310 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.797119 -9.659568 4.787851 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187334 H -9.903948 -14.592347 -0.707936 C -9.013842 -12.429112 0.648034 C -8.453246 -12.993314 -0.590356 O -8.428218 -11.407726 1.140913 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187334 H -6.854743 -11.542630 -0.707467 O -10.035037 -13.017698 1.140409 O -9.114691 -12.341384 3.712137 O -10.635637 -10.808874 2.409138 O -9.033260 -8.711684 1.777720 C -10.103058 -8.038031 1.638121 H -10.071873 -7.208157 0.889963 O -11.204834 -8.204773 2.250167 O -7.820902 -10.822323 5.243268 O -7.144033 -12.397586 7.319873 C -6.988109 -11.318376 7.973711 H -6.187307 -11.321970 8.753107 O -7.647868 -10.240135 7.845451 O -10.640967 -13.641885 5.238996 O -12.726097 -14.302124 3.647083 C -13.404113 -14.433643 4.714904 H -14.232272 -15.183742 4.687571 O -13.242566 -13.809678 5.810625 O -9.807277 -11.658370 6.508246 O -9.807828 -9.558547 4.401650 O -11.898596 -11.652404 4.398443 O -12.722116 -12.391542 1.748406 O -9.056500 -14.296959 7.331141 O -11.544985 -9.911919 6.144292 O -11.222790 -13.808711 7.841258 O -13.236944 -10.228392 2.242464 C -10.125340 -14.430410 8.005678 H -10.100642 -15.180984 8.833601 C -13.398205 -11.323119 1.616032 H -14.223801 -11.347322 0.863038 H -8.900260 -15.644457 -2.783492 H -5.802539 -12.545816 -2.783962 H -8.900452 -18.838161 0.410494 H -5.801579 -18.838127 3.508202 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -4.350256 -9.650513 5.002650 O -5.252527 -10.193794 5.683553 C -3.134201 -10.437420 4.554423 H -3.318842 -10.673804 3.477326 N -2.940626 -11.607942 5.403349 H -2.492965 -12.344300 4.843419 H -3.881016 -11.972486 5.621004 H -2.242631 -9.775600 4.564523 C -6.879566 -8.227875 4.827895 O -7.114562 -8.772421 3.699819 O -7.673150 -8.218063 5.823734 C -5.542092 -7.514126 4.998140 H -5.535678 -6.612758 4.356308 N -4.430326 -8.364495 4.604303 H -3.655436 -7.953550 4.077968 H -5.446230 -7.189988 6.053465 FWK-(HCOO)5b-COO-GlyGly_2 Eel(B3LYP)=-4847.413442072012 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428368 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.014310 -15.406921 3.621837 C -8.453246 -16.645439 3.061769 O -10.032747 -14.910628 3.033065 C -9.019036 -17.242417 1.908474 O -8.428581 -14.915051 4.644642 H -9.902653 -16.765739 1.457263 Zr -10.999176 -12.944976 3.104928 Zr -8.497041 -12.952197 5.608495 C -3.050856 -14.743589 3.061769 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.036968 -12.430604 3.624659 C -4.801121 -12.993314 3.061769 O -6.523644 -11.400615 3.046338 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.536232 -13.025912 4.637703 Zr -8.493243 -10.450360 3.108240 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.217341 -10.230310 8.885594 C -11.819844 -9.626716 10.080493 O -11.795713 -11.257978 8.395461 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.180508 -9.660543 8.404512 Zr -9.278184 -9.653489 6.417351 Zr -11.804177 -12.161802 6.406260 C -11.209904 -7.165954 5.827192 O -11.766668 -7.638491 4.777671 O -10.189621 -7.656884 6.412430 Zr -11.788794 -9.637120 3.889639 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.273076 -10.222431 5.824750 C -15.471969 -9.626716 6.428367 O -13.790345 -11.258677 6.394421 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.781995 -9.639023 4.799854 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019034 -14.146609 -1.187334 H -9.903948 -14.592347 -0.707936 C -9.008962 -12.440007 0.652848 C -8.453246 -12.993314 -0.590356 O -8.410042 -11.432180 1.155920 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187334 H -6.854743 -11.542630 -0.707467 O -10.035883 -13.021277 1.141895 O -9.106288 -12.338812 3.717827 O -10.635760 -10.815715 2.409533 O -9.060192 -8.784908 1.707278 C -10.115042 -8.088699 1.582888 H -10.103929 -7.302991 0.792405 O -11.195825 -8.214441 2.245083 O -7.800683 -10.822814 5.251223 O -7.145254 -12.407694 7.332857 C -7.010399 -11.339352 8.009527 H -6.250736 -11.363269 8.828823 O -7.641244 -10.246320 7.855267 O -10.637810 -13.641203 5.240798 O -12.723940 -14.295556 3.650411 C -13.402827 -14.425431 4.717819 H -14.231420 -15.174734 4.691373 O -13.240868 -13.799588 5.812583 O -9.797431 -11.655502 6.500868 O -9.782714 -9.544395 4.404680 O -11.889031 -11.644815 4.402899 O -12.723528 -12.387201 1.757781 O -9.058794 -14.299961 7.329956 O -11.533974 -9.902953 6.144778 O -11.221732 -13.802814 7.842279 O -13.234441 -10.224232 2.257424 C -10.127908 -14.430394 8.005427 H -10.105581 -15.182556 8.831605 C -13.399009 -11.317838 1.629566 H -14.227430 -11.339932 0.879818 H -8.900129 -15.644542 -2.783434 H -5.802757 -12.545500 -2.784025 H -8.900515 -18.838093 0.410517 H -5.801594 -18.838061 3.508246 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -8.802529 -5.411725 3.512779 O -8.517191 -5.812417 2.371645 C -10.069621 -4.592228 3.763704 H -10.340473 -4.604908 4.838015 N -11.207710 -5.001671 2.947833 H -11.450024 -5.970669 3.208435 H -10.864150 -5.082732 1.978691 H -9.801538 -3.536960 3.534768 C -7.229447 -7.915014 4.671308 O -7.192605 -8.691959 3.664355 O -7.674646 -8.220530 5.829249 C -6.801047 -6.459008 4.493475 H -6.089160 -6.181542 5.293176 N -7.985313 -5.612372 4.586838 H -8.357947 -5.425251 5.521909 H -6.328692 -6.314130 3.506839 FWK-(HCOO)5b-CO/COO-GlyGly_1(+) Eel(B3LYP)=-4847.860373178284 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581663 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.012023 -15.402754 3.612762 C -8.453246 -16.645439 3.061770 O -10.030728 -14.906987 3.024908 C -9.019036 -17.242417 1.908474 O -8.420850 -14.902211 4.628927 H -9.902653 -16.765739 1.457263 Zr -11.006506 -12.945623 3.101696 Zr -8.506289 -12.946918 5.584332 C -3.050856 -14.743589 3.061769 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627559 H -4.683130 -14.594236 4.511731 C -6.065520 -12.459504 3.593055 C -4.801121 -12.993314 3.061769 O -6.608282 -11.513063 2.943605 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908475 H -4.684376 -11.542805 1.463172 O -6.534012 -12.996518 4.655589 Zr -8.509467 -10.430712 3.054679 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.224557 -10.234745 8.888495 C -11.819844 -9.626716 10.080492 O -11.794418 -11.266570 8.400014 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.192959 -9.657674 8.403352 Zr -9.302407 -9.664065 6.438050 Zr -11.811420 -12.173198 6.406130 C -11.238356 -7.179206 5.833675 O -11.804197 -7.654395 4.792814 O -10.228359 -7.684167 6.425489 Zr -11.802492 -9.643951 3.897000 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.277127 -10.228961 5.827353 C -15.471969 -9.626716 6.428367 O -13.795053 -11.265394 6.397712 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.786587 -9.648918 4.800729 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.033045 -12.421385 0.630728 C -8.453246 -12.993314 -0.590356 O -8.477482 -11.370736 1.098423 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.039516 -13.018808 1.139405 O -9.121681 -12.315706 3.716581 O -10.649253 -10.803934 2.412286 O -9.147000 -8.721162 1.673800 C -10.218166 -8.048238 1.575392 H -10.231518 -7.235003 0.809286 O -11.282811 -8.200449 2.256580 O -7.802825 -10.711282 5.218930 O -7.134705 -12.464068 7.272560 C -7.064851 -11.448538 8.039050 H -6.347276 -11.522605 8.892739 O -7.714679 -10.369409 7.929270 O -10.644139 -13.642750 5.231092 O -12.726555 -14.299588 3.645707 C -13.405464 -14.431988 4.712576 H -14.232031 -15.183195 4.686195 O -13.244906 -13.805578 5.807554 O -9.798791 -11.661261 6.503179 O -9.771252 -9.500784 4.397061 O -11.896089 -11.649102 4.404509 O -12.725650 -12.389865 1.757545 O -9.069404 -14.314564 7.301644 O -11.538670 -9.915686 6.149968 O -11.226718 -13.813007 7.833113 O -13.252692 -10.233966 2.267946 C -10.132238 -14.444717 7.985071 H -10.106664 -15.199637 8.808535 C -13.410739 -11.325105 1.635847 H -14.240575 -11.351292 0.888059 H -8.900427 -15.644242 -2.783663 H -5.802221 -12.545935 -2.783266 H -8.900487 -18.838064 0.410509 H -5.801643 -18.837937 3.508397 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -7.490953 -6.850592 6.453196 O -7.703879 -8.087886 6.577500 C -6.583238 -6.162097 7.447930 H -6.621081 -5.063625 7.356055 N -5.205288 -6.626612 7.063111 H -4.480463 -5.949327 7.356795 H -5.159192 -6.774002 6.013857 H -6.794436 -6.465827 8.486606 H -4.983257 -7.538134 7.500801 C -6.771105 -7.837208 3.914419 O -5.663406 -7.531655 4.405860 O -6.969733 -8.894556 3.206355 C -7.999563 -6.917625 4.124315 H -8.070854 -6.210812 3.277355 N -7.814555 -6.166752 5.353257 H -7.500318 -5.193236 5.286458 H -8.924637 -7.521831 4.151334 FWK-(HCOO)5b-CO/COO-GlyGly_2(+) Eel(B3LYP)=-4847.841665655635 (a.u.) C -11.819844 -4.224326 8.178642 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.016872 -15.406428 3.613681 C -8.453246 -16.645439 3.061770 O -10.027876 -14.902641 3.018325 C -9.019036 -17.242417 1.908474 O -8.438643 -14.913802 4.641007 H -9.902653 -16.765739 1.457263 Zr -11.014947 -12.950376 3.096453 Zr -8.510308 -12.963396 5.593512 C -3.050856 -14.743589 3.061770 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511732 C -6.050197 -12.435711 3.603883 C -4.801121 -12.993314 3.061769 O -6.543880 -11.413035 3.016418 C -3.050856 -12.993314 1.311496 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.561116 -13.023302 4.612863 Zr -8.505959 -10.456727 3.077417 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.231493 -10.220203 8.881918 C -11.819844 -9.626716 10.080493 O -11.792985 -11.253521 8.389481 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.212498 -9.624562 8.391504 Zr -9.276781 -9.664189 6.464058 Zr -11.811724 -12.163721 6.404768 C -11.210254 -7.160807 5.820124 O -11.757695 -7.621660 4.754582 O -10.181727 -7.653084 6.389039 Zr -11.790753 -9.632273 3.896919 C -17.222234 -7.876441 6.428368 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.268291 -10.212768 5.829790 C -15.471969 -9.626716 6.428368 O -13.783462 -11.250133 6.394920 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.768801 -9.619935 4.813049 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.020443 -12.439904 0.643760 C -8.453246 -12.993314 -0.590356 O -8.428657 -11.425957 1.146516 C -6.702972 -12.993314 -2.340619 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.048577 -13.015434 1.135053 O -9.119406 -12.312952 3.710941 O -10.641660 -10.809556 2.413979 O -9.161135 -8.829277 1.588232 C -10.259086 -8.209216 1.413807 H -10.330525 -7.552542 0.513596 O -11.275658 -8.245431 2.177378 O -7.806198 -10.747316 5.241016 O -7.112834 -12.546069 7.242900 C -7.131397 -11.605897 8.110649 H -6.451461 -11.739054 8.988037 O -7.825737 -10.557477 8.068992 O -10.650689 -13.641919 5.226894 O -12.732505 -14.288592 3.640084 C -13.412686 -14.417817 4.707832 H -14.237761 -15.170207 4.683121 O -13.252625 -13.785523 5.798106 O -9.802734 -11.660201 6.489877 O -9.721944 -9.395301 4.370946 O -11.879315 -11.630980 4.400786 O -12.729159 -12.375704 1.763946 O -9.094578 -14.320232 7.311209 O -11.522509 -9.891379 6.138751 O -11.248147 -13.799463 7.830084 O -13.247547 -10.221329 2.287532 C -10.159725 -14.439476 7.991730 H -10.143996 -15.189619 8.819369 C -13.413621 -11.309748 1.651774 H -14.249428 -11.330531 0.911257 H -8.900088 -15.644610 -2.783146 H -5.802683 -12.545346 -2.783482 H -8.900565 -18.838045 0.410581 H -5.801509 -18.837561 3.508382 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -6.808744 -7.500331 3.400053 O -7.048561 -8.734894 3.418298 C -7.782060 -6.530425 2.759698 H -7.398098 -5.496969 2.738390 N -8.974688 -6.574106 3.678695 H -9.740014 -5.976338 3.322954 H -8.689058 -6.238393 4.642286 H -8.076949 -6.848508 1.748939 H -9.342966 -7.556274 3.812477 C -7.041044 -7.350257 6.191885 O -7.593829 -6.236776 6.067894 O -7.556081 -8.383658 6.762981 C -5.669704 -7.567500 5.501019 H -4.865710 -7.036075 6.040974 N -5.840230 -6.969708 4.168807 H -5.802169 -5.944046 4.166102 H -5.408464 -8.636148 5.425834 FWK-(HCOO)5b-CO/COO-GlyGly_1 Eel(B3LYP)=-4847.415553116277 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.014358 -15.404285 3.613968 C -8.453246 -16.645439 3.061769 O -10.033313 -14.909507 3.025485 C -9.019036 -17.242417 1.908474 O -8.424740 -14.906372 4.631455 H -9.902653 -16.765739 1.457263 Zr -11.002957 -12.943309 3.104065 Zr -8.506775 -12.947555 5.585085 C -3.050856 -14.743589 3.061769 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.069724 -12.468048 3.590703 C -4.801120 -12.993314 3.061770 O -6.616326 -11.528245 2.937076 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.534191 -13.008041 4.653383 Zr -8.505761 -10.423410 3.059764 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.220256 -10.233119 8.888369 C -11.819844 -9.626716 10.080492 O -11.791024 -11.265876 8.401717 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.188682 -9.655680 8.405483 Zr -9.287061 -9.660338 6.435341 Zr -11.804936 -12.170272 6.408492 C -11.239739 -7.179794 5.833800 O -11.805559 -7.653100 4.793077 O -10.233618 -7.684097 6.430396 Zr -11.797718 -9.645067 3.899641 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.274798 -10.227798 5.829494 C -15.471969 -9.626716 6.428368 O -13.792151 -11.262517 6.402048 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.784463 -9.647178 4.803357 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187334 H -9.903948 -14.592347 -0.707936 C -9.033624 -12.418196 0.630147 C -8.453246 -12.993314 -0.590356 O -8.480571 -11.365518 1.094441 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.039999 -13.017222 1.138286 O -9.123195 -12.319615 3.716796 O -10.649778 -10.802562 2.412447 O -9.152351 -8.716523 1.668832 C -10.223595 -8.044285 1.574468 H -10.239516 -7.229383 0.809731 O -11.287602 -8.197678 2.257224 O -7.802287 -10.737911 5.223492 O -7.131918 -12.482402 7.279126 C -7.060611 -11.468011 8.046901 H -6.345304 -11.546822 8.902510 O -7.705350 -10.385625 7.938156 O -10.644168 -13.642777 5.232919 O -12.727008 -14.299046 3.648182 C -13.405677 -14.429009 4.715434 H -14.234234 -15.178471 4.689258 O -13.244218 -13.803226 5.810535 O -9.795296 -11.664248 6.509680 O -9.772042 -9.502619 4.398991 O -11.896617 -11.649499 4.406366 O -12.725955 -12.389878 1.757654 O -9.072351 -14.323548 7.302643 O -11.535259 -9.914301 6.151785 O -11.227677 -13.813890 7.835122 O -13.254763 -10.234612 2.270757 C -10.135204 -14.449765 7.985737 H -10.112881 -15.205679 8.808764 C -13.412114 -11.325538 1.638399 H -14.243358 -11.352133 0.891787 H -8.900407 -15.644253 -2.783708 H -5.802142 -12.546065 -2.783287 H -8.900406 -18.838143 0.410489 H -5.801697 -18.838027 3.508438 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -7.707222 -6.850894 6.470787 O -7.699807 -8.127839 6.512001 C -7.556888 -6.031883 7.731989 H -8.224649 -6.489866 8.497494 N -7.759886 -4.608908 7.481344 H -7.186438 -4.056378 8.128785 H -8.736466 -4.351885 7.677600 H -6.524201 -6.215951 8.095210 C -6.729048 -7.793417 3.819019 O -5.591189 -7.437322 4.155475 O -6.986264 -8.918535 3.218369 C -7.935857 -6.866674 4.065041 H -7.968345 -6.114149 3.255092 N -7.815635 -6.181216 5.335609 H -7.755163 -5.155058 5.447745 H -8.876175 -7.449502 4.038047 FWK-(HCOO)5b-CO/COO-GlyGly_2 Eel(B3LYP)=-4847.409937765226 (a.u.) C -11.819844 -4.224326 8.178642 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428368 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.018365 -15.408714 3.619019 C -8.453246 -16.645439 3.061769 O -10.031456 -14.908588 3.024767 C -9.019036 -17.242417 1.908474 O -8.439847 -14.919830 4.647148 H -9.902653 -16.765739 1.457263 Zr -11.003816 -12.945434 3.103919 Zr -8.511119 -12.958023 5.595984 C -3.050856 -14.743589 3.061770 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.047723 -12.430617 3.609973 C -4.801121 -12.993314 3.061769 O -6.533893 -11.399366 3.033675 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.557098 -13.026599 4.614975 Zr -8.508757 -10.435586 3.087132 C -11.819844 -7.876442 11.830757 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.229797 -10.216450 8.879771 C -11.819844 -9.626716 10.080492 O -11.780979 -11.261210 8.398712 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.225863 -9.604089 8.384349 Zr -9.263946 -9.654521 6.460310 Zr -11.806096 -12.161674 6.405410 C -11.208005 -7.161020 5.811844 O -11.786243 -7.643208 4.778492 O -10.155882 -7.630199 6.360351 Zr -11.789611 -9.642353 3.896904 C -17.222234 -7.876441 6.428368 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.272390 -10.221160 5.827175 C -15.471969 -9.626716 6.428368 O -13.786737 -11.253499 6.401223 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.782621 -9.640045 4.801005 C -8.453246 -14.743588 -2.340619 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.015006 -12.438922 0.648496 C -8.453246 -12.993314 -0.590355 O -8.420968 -11.426607 1.148710 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.041478 -13.019400 1.138060 O -9.111673 -12.323444 3.714412 O -10.639907 -10.813639 2.409990 O -9.131012 -8.808870 1.607958 C -10.202595 -8.136770 1.490368 H -10.233283 -7.383936 0.665537 O -11.244561 -8.225666 2.216075 O -7.804583 -10.761287 5.260680 O -7.092648 -12.546007 7.247182 C -7.135854 -11.601809 8.110696 H -6.456301 -11.715067 8.991607 O -7.858411 -10.574408 8.064431 O -10.648095 -13.642598 5.232187 O -12.727737 -14.297063 3.644298 C -13.410179 -14.422982 4.710416 H -14.239163 -15.171933 4.682904 O -13.251649 -13.794160 5.803396 O -9.804369 -11.663559 6.492820 O -9.772828 -9.526268 4.407890 O -11.896497 -11.645003 4.400332 O -12.723747 -12.388811 1.756308 O -9.089746 -14.319938 7.321129 O -11.530635 -9.898739 6.143777 O -11.248139 -13.807813 7.834002 O -13.241476 -10.230111 2.265743 C -10.157321 -14.443066 7.997098 H -10.141383 -15.194507 8.824298 C -13.405416 -11.321700 1.636096 H -14.238142 -11.346078 0.891182 H -8.900117 -15.644522 -2.783466 H -5.802701 -12.545487 -2.783853 H -8.900530 -18.838225 0.410589 H -5.801524 -18.837863 3.508262 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -7.260692 -7.531068 3.943667 O -7.156738 -8.714542 3.490283 C -8.453111 -6.633620 3.668617 H -8.387198 -6.279006 2.620448 N -8.476295 -5.497184 4.587503 H -8.957566 -5.780915 5.452573 H -9.017316 -4.726181 4.180069 H -9.342196 -7.293318 3.733940 C -6.312555 -8.284217 6.826582 O -5.711915 -8.590253 7.860872 O -7.608927 -8.318192 6.651245 C -5.504721 -7.810205 5.594810 H -4.616578 -7.251242 5.937986 N -6.318012 -6.994288 4.721521 H -6.630578 -6.064124 5.064289 H -5.148409 -8.708118 5.050158 FWK-(HCOO)5b-CO/NH2-GlyGly_1 Eel(B3LYP)=-4847.399605934808 (a.u.) C -11.819832 -4.224314 8.178642 C -11.254044 -5.377603 7.581664 H -10.369869 -5.855579 8.030772 C -12.973149 -3.658500 7.581686 H -13.427424 -2.763307 8.035819 C -13.570109 -4.224314 6.428371 C -11.819836 -5.974581 6.428370 C -12.973131 -5.377602 5.862582 H -13.422712 -5.855614 4.978637 C -6.702985 -18.395705 3.061779 C -7.299963 -17.242417 3.627567 H -6.848122 -16.765740 4.510875 C -7.299946 -18.961518 1.908463 H -6.845962 -19.856992 1.454612 C -8.453263 -18.395704 1.311507 C -9.007629 -15.400639 3.614291 C -8.453258 -16.645437 3.061779 O -10.026506 -14.904189 3.027016 C -9.019050 -17.242416 1.908485 O -8.414650 -14.899103 4.629014 H -9.902667 -16.765737 1.457275 Zr -11.002022 -12.945740 3.103241 Zr -8.500824 -12.944296 5.596747 C -3.050865 -14.743595 3.061770 C -2.485053 -14.146639 1.908452 H -1.591745 -14.605575 1.457055 C -4.204150 -14.146613 3.627560 H -4.683137 -14.594238 4.511734 C -6.048915 -12.440536 3.611724 C -4.801128 -12.993318 3.061770 O -6.569863 -11.457981 2.992027 C -3.050865 -12.993322 1.311494 C -4.204150 -12.427530 1.908474 H -4.684383 -11.542811 1.463172 O -6.527359 -12.992856 4.661049 Zr -8.503145 -10.432903 3.077275 C -11.819832 -7.876426 11.830761 C -12.973149 -8.473381 12.396577 H -13.426989 -8.019720 13.292337 C -11.254045 -8.473408 10.677476 H -10.368670 -8.027824 10.198721 C -11.223407 -10.229499 8.884708 C -11.819837 -9.626702 10.080499 O -11.793238 -11.261968 8.396759 C -13.570109 -9.626698 11.830765 C -12.973132 -10.192489 10.677480 H -13.417689 -11.078341 10.198781 O -10.194407 -9.650279 8.394026 Zr -9.313096 -9.663128 6.414090 Zr -11.810619 -12.173055 6.406595 C -11.225960 -7.170266 5.824781 O -11.804242 -7.657198 4.797750 O -10.191858 -7.659780 6.396211 Zr -11.805392 -9.643311 3.890569 C -17.222229 -7.876423 6.428379 C -17.788041 -8.473379 7.581698 H -18.683068 -8.018577 8.035663 C -16.068944 -8.473406 5.862589 H -15.589807 -8.028428 4.977115 C -14.279028 -10.231058 5.824107 C -15.471967 -9.626701 6.428379 O -13.795598 -11.266713 6.395186 C -17.222229 -9.626697 8.178655 C -16.068944 -10.192489 7.581675 H -15.589699 -11.078304 8.025784 O -13.791720 -9.654495 4.793933 C -8.453262 -14.743592 -2.340612 C -7.299945 -14.146637 -2.906428 H -6.846022 -14.600162 -3.802211 C -9.019049 -14.146611 -1.187327 H -9.903962 -14.592347 -0.707926 C -9.020969 -12.428383 0.640631 C -8.453257 -12.993316 -0.590350 O -8.446630 -11.395336 1.124858 C -6.702986 -12.993321 -2.340616 C -7.299962 -12.427530 -1.187331 H -6.854752 -11.542635 -0.707464 O -10.035198 -13.018901 1.142553 O -9.112903 -12.314251 3.721121 O -10.644493 -10.808512 2.411022 O -9.134615 -8.738339 1.683538 C -10.200538 -8.058709 1.579790 H -10.205867 -7.245983 0.812768 O -11.271626 -8.204063 2.252849 O -7.804675 -10.737054 5.234074 O -7.146711 -12.407937 7.304970 C -7.042004 -11.363439 8.022992 H -6.307006 -11.408591 8.863106 O -7.677871 -10.273819 7.881451 O -10.638009 -13.642706 5.234367 O -12.721027 -14.300336 3.648705 C -13.399548 -14.434166 4.715467 H -14.225269 -15.186201 4.689197 O -13.239107 -13.807913 5.810731 O -9.797878 -11.663952 6.511014 O -9.777481 -9.509250 4.393635 O -11.891192 -11.648753 4.405117 O -12.721929 -12.396596 1.758415 O -9.056823 -14.303662 7.311069 O -11.543898 -9.911905 6.143498 O -11.217999 -13.811066 7.836655 O -13.247904 -10.239075 2.261438 C -10.121112 -14.436071 7.993521 H -10.092051 -15.187269 8.820094 C -13.405586 -11.331721 1.631544 H -14.233361 -11.358833 0.881640 H -8.900546 -15.644220 -2.783587 H -5.802534 -12.545661 -2.783598 H -8.900597 -18.837954 0.410523 H -5.801689 -18.838039 3.508386 H -2.608396 -15.644778 3.507288 H -2.607095 -12.546710 0.411175 H -14.469537 -10.075196 12.274466 H -17.665617 -10.075063 9.078365 H -17.666455 -6.976604 5.981642 H -11.371667 -6.976864 12.274378 H -11.371943 -3.782114 9.078952 H -14.471334 -3.781982 5.982496 H -12.100486 -9.345176 6.709102 H -10.804091 -14.587801 5.408545 H -6.853818 -10.647012 5.412795 H -10.802091 -10.646458 1.461778 C -6.619121 -7.863843 4.074973 O -7.058208 -8.825557 3.370967 C -6.331077 -8.017409 5.558424 H -5.811076 -8.981609 5.721881 N -7.573611 -7.981463 6.361992 H -8.062313 -7.088389 6.194674 H -7.282314 -7.943480 7.352598 H -5.635383 -7.216493 5.876601 C -6.656825 -4.749604 2.073639 O -6.276082 -4.136895 3.120995 O -6.994632 -4.252850 0.966675 C -6.692314 -6.298384 2.167941 H -7.681656 -6.694539 1.867769 N -6.387985 -6.678963 3.535070 H -6.075580 -5.856089 4.088103 H -5.945965 -6.724199 1.463541 FWK-(HCOO)5b-CO/NH2-GlyGly_2 Eel(B3LYP)=-4847.406364185862 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.018392 -15.409691 3.621245 C -8.453246 -16.645439 3.061769 O -10.036368 -14.912463 3.032332 C -9.019036 -17.242417 1.908474 O -8.435754 -14.918886 4.646868 H -9.902653 -16.765739 1.457263 Zr -11.009204 -12.950474 3.103936 Zr -8.502552 -12.962738 5.606207 C -3.050856 -14.743589 3.061769 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.039391 -12.426622 3.618112 C -4.801121 -12.993314 3.061769 O -6.523900 -11.391652 3.041561 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.546142 -13.021112 4.626653 Zr -8.509905 -10.468816 3.103848 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.219418 -10.228575 8.887379 C -11.819844 -9.626716 10.080492 O -11.786928 -11.261574 8.398254 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.188268 -9.648603 8.402988 Zr -9.284050 -9.666080 6.436822 Zr -11.807924 -12.165449 6.408008 C -11.208856 -7.164530 5.823087 O -11.774674 -7.645634 4.782977 O -10.178891 -7.656421 6.397194 Zr -11.786820 -9.636474 3.898042 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.272558 -10.222571 5.826999 C -15.471969 -9.626716 6.428367 O -13.789037 -11.258320 6.397714 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.778616 -9.640446 4.802745 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.013698 -12.438702 0.648792 C -8.453246 -12.993314 -0.590356 O -8.420761 -11.424288 1.150792 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.038059 -13.019777 1.141766 O -9.112296 -12.346880 3.718681 O -10.634822 -10.809773 2.409931 O -9.039775 -8.755913 1.725716 C -10.106825 -8.072169 1.592497 H -10.085680 -7.267356 0.818457 O -11.188176 -8.209082 2.243262 O -7.801842 -10.793894 5.240437 O -7.138533 -12.455992 7.302547 C -7.043761 -11.421244 8.039003 H -6.306069 -11.476089 8.876474 O -7.691860 -10.338650 7.920250 O -10.645706 -13.641599 5.237361 O -12.731025 -14.292815 3.646427 C -13.410385 -14.422514 4.714270 H -14.238810 -15.171543 4.687676 O -13.247534 -13.795704 5.807745 O -9.795077 -11.664101 6.504765 O -9.764240 -9.519097 4.405822 O -11.885742 -11.642708 4.403493 O -12.725714 -12.375565 1.761386 O -9.076105 -14.314513 7.322376 O -11.530796 -9.905911 6.148984 O -11.235633 -13.808407 7.838457 O -13.226011 -10.210722 2.262204 C -10.144381 -14.441975 7.999126 H -10.125086 -15.196022 8.823373 C -13.396727 -11.303048 1.633678 H -14.225150 -11.320784 0.884310 H -8.900257 -15.644446 -2.783402 H -5.802845 -12.545326 -2.783925 H -8.900684 -18.838225 0.410688 H -5.801737 -18.838044 3.508481 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -7.522515 -7.222400 5.481432 O -7.589794 -8.278329 6.198511 C -7.534468 -7.309642 3.972118 H -8.589075 -7.191320 3.647989 N -7.008122 -8.605815 3.481630 H -6.194832 -8.880860 4.052376 H -6.620168 -8.435698 2.540918 H -6.968936 -6.455368 3.552213 C -8.173560 -4.338017 7.663278 O -8.243843 -3.616076 6.621812 O -8.481693 -4.030292 8.846010 C -7.627327 -5.777036 7.461936 H -6.658475 -5.871320 7.997408 N -7.453398 -6.028864 6.041886 H -7.491584 -5.154765 5.485803 H -8.313412 -6.527860 7.898178 FWK-(OH)6(H2O)6-CO/COO-GlyGly_1 Eel(B3LYP)=-4662.912629770795 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.650516 1.673117 0.069047 O -3.672208 0.045418 1.654424 C -4.142677 1.087753 1.085250 Zr -1.680199 1.663401 -0.866051 O -0.083867 3.633104 1.693733 C 1.124746 -1.131753 -4.097315 O -1.659995 3.658004 0.056164 O 1.700067 -0.101964 -3.615350 C -1.093551 4.130459 1.095581 Zr -1.684232 -0.860390 1.654253 Zr 0.847594 1.665700 1.662489 O 0.122526 -1.736969 -3.603101 O 0.984146 -1.032371 -0.994555 O -0.537835 0.517840 -2.364015 O 2.337413 0.511595 0.507672 O -0.527199 -2.404173 0.626757 O 0.351502 -0.378281 1.819072 O 0.345843 1.785146 -0.365710 O -1.788781 -0.379392 -0.362236 O 3.008813 2.481201 -1.379284 O -1.399989 1.376731 1.386549 O 2.451914 3.200195 0.993346 Zr -0.911040 -1.692010 -1.667715 Zr 1.655066 -1.645597 0.860644 O 0.126116 -3.598793 -1.729837 C 1.146331 -4.080314 -1.145424 O 1.755728 -3.575890 -0.151807 C 4.084119 -1.141109 -1.140272 O 3.575175 -0.146770 -1.749197 O 3.601720 -1.722796 -0.115824 Zr 1.617042 0.848010 -1.662068 O -0.041310 1.649715 3.671157 C -1.094440 1.099830 4.130780 O -1.710240 0.111142 3.619739 H -1.966289 1.928501 1.955031 H -0.692977 -3.344697 0.828513 H 3.283214 0.674434 0.682009 H -0.701406 0.705437 -3.306666 O 2.484094 1.381735 3.039680 O 3.169325 -0.975035 2.481848 O -3.233698 -2.427223 1.028622 O -2.486518 -3.108397 -1.211106 O -3.227903 1.024292 -2.468706 O -2.489335 -1.299836 -3.115012 H -4.055637 -1.910362 0.901741 H -3.171632 -2.858399 -1.866150 H -2.958881 -2.766891 0.018542 H 2.924238 0.009877 2.804283 H 3.130441 -1.554990 3.266751 H 2.104223 1.374874 3.942137 H -2.971853 0.037376 -2.784159 H -3.017708 1.600840 -3.232663 H -2.097611 -1.181400 -4.003494 O -1.397090 3.055371 -2.485372 H -1.412098 3.954638 -2.098317 H 0.032143 2.850672 -2.874702 O 1.026452 2.567442 -3.085673 H 1.605277 3.285761 -2.751620 H 3.238982 2.991020 1.537749 H 2.728485 2.962051 -0.000536 H 3.926056 2.145890 -1.323411 C -1.669698 -2.385854 4.526949 O -1.714239 -2.422409 3.255400 C -2.924071 -2.544304 5.356319 H -3.705158 -1.901850 4.888330 N -2.674065 -2.312393 6.775289 H -3.325587 -2.871629 7.337738 H -2.868775 -1.329824 7.010836 H -3.265799 -3.587872 5.193484 C 0.948083 -3.369465 3.566751 O 0.571238 -4.495869 3.921009 O 1.583588 -3.128362 2.458673 C 0.730208 -2.151657 4.490556 H 1.546771 -2.130524 5.237469 N -0.532159 -2.244211 5.191478 H -0.631019 -2.294926 6.218514 H 0.772498 -1.216454 3.897679 FWK-(OH)6(H2O)6-CO/NH2-GlyGly_1 Eel(B3LYP)=-4662.903117875186 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.651685 1.677347 0.068036 O -3.670119 0.055271 1.659802 C -4.141468 1.092896 1.086580 Zr -1.684067 1.662863 -0.859235 O -0.086065 3.624752 1.699828 C 1.124633 -1.126836 -4.099213 O -1.656311 3.655629 0.057786 O 1.698975 -0.094607 -3.619799 C -1.092185 4.127202 1.099532 Zr -1.704011 -0.881122 1.659048 Zr 0.842525 1.647348 1.671607 O 0.120934 -1.730028 -3.603413 O 1.004200 -1.033691 -1.036322 O -0.541742 0.516476 -2.365717 O 2.338004 0.502181 0.496303 O -0.534140 -2.375769 0.539587 O 0.353231 -0.391856 1.795550 O 0.344638 1.769628 -0.360063 O -1.791486 -0.376121 -0.365469 O 3.005055 2.499523 -1.359503 O -1.402327 1.368546 1.400384 O 2.463659 3.169862 1.037503 Zr -0.892976 -1.673369 -1.661312 Zr 1.630423 -1.636131 0.819978 O 0.125385 -3.600694 -1.719605 C 1.118819 -4.107180 -1.109558 O 1.675821 -3.642384 -0.056581 C 4.072356 -1.150762 -1.160594 O 3.585406 -0.130698 -1.746237 O 3.555858 -1.770993 -0.176095 Zr 1.627244 0.870511 -1.672622 O -0.035533 1.619018 3.677493 C -1.085440 1.066389 4.147528 O -1.676183 0.049487 3.654582 H -1.961753 1.927819 1.968583 H -0.738623 -3.310316 0.729489 H 3.284725 0.653201 0.677018 H -0.710696 0.695328 -3.309428 O 2.489844 1.282398 3.037981 O 3.145380 -1.039907 2.430879 O -3.150992 -2.435667 1.202026 O -2.543458 -3.118509 -1.099096 O -3.232348 0.999240 -2.464588 O -2.507166 -1.374382 -3.059824 H -4.017649 -1.987601 1.126046 H -3.258036 -2.848620 -1.714708 H -2.878126 -2.858692 -0.091056 H 2.907951 -0.037243 2.778608 H 3.400231 -1.566506 3.211482 H 2.112400 1.262868 3.941355 H -2.996167 0.015436 -2.754382 H -3.024588 1.553619 -3.245190 H -2.166148 -1.294158 -3.973098 O -1.403725 3.046210 -2.485077 H -1.432900 3.947635 -2.103709 H 0.015410 2.852722 -2.870125 O 1.017770 2.579700 -3.077742 H 1.585615 3.311569 -2.754904 H 3.250240 2.939246 1.574240 H 2.734453 2.954645 0.038049 H 3.925831 2.171638 -1.317211 C -0.554460 -2.530937 4.171953 O -1.313373 -2.533835 3.151362 C 0.947062 -2.517660 4.000612 H 1.275302 -1.457342 4.025694 N 1.327126 -3.121137 2.699593 H 0.641133 -3.851451 2.457044 H 1.428509 -3.036713 4.851691 C -2.648150 -1.873150 7.136302 O -1.585989 -1.722991 7.815821 O -3.835747 -1.643401 7.490624 C -2.469020 -2.432188 5.700567 H -2.966155 -3.424235 5.637616 N -1.053811 -2.551162 5.397349 H -0.461467 -2.463643 6.241693 H -2.959282 -1.777848 4.954766 H 2.215245 -3.630455 2.822971 FWK-(OH)6(H2O)6-COO-GlyGly_1 Eel(B3LYP)=-4662.921832704628 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.645826 1.686892 0.073255 O -3.658288 0.058580 1.660360 C -4.134275 1.092980 1.089817 Zr -1.677235 1.660961 -0.853864 O -0.062875 3.652959 1.677867 C 1.125840 -1.130577 -4.094674 O -1.644169 3.669718 0.044693 O 1.694396 -0.089616 -3.626102 C -1.081065 4.140911 1.086233 Zr -1.655258 -0.868747 1.676041 Zr 0.862014 1.678182 1.660276 O 0.133618 -1.742745 -3.588024 O 1.022956 -1.029252 -1.036909 O -0.541570 0.507702 -2.359280 O 2.357172 0.521687 0.497403 O -0.521747 -2.367098 0.530022 O 0.366472 -0.330998 1.748004 O 0.354463 1.789004 -0.373514 O -1.788617 -0.369190 -0.351630 O 3.021073 2.495050 -1.403571 O -1.393857 1.398731 1.399547 O 2.479540 3.212175 0.985998 Zr -0.881325 -1.677167 -1.628670 Zr 1.620725 -1.635777 0.833793 O 0.101520 -3.620465 -1.707353 C 1.122754 -4.101455 -1.120324 O 1.723549 -3.604581 -0.113587 C 4.084552 -1.138854 -1.136632 O 3.581698 -0.143801 -1.749653 O 3.601292 -1.718335 -0.108767 Zr 1.629889 0.870153 -1.673587 O -0.038755 1.640065 3.670061 C -1.081625 1.077170 4.142023 O -1.670993 0.057261 3.656375 H -1.959508 1.959661 1.959528 H -0.668219 -3.328409 0.747918 H 3.303863 0.686850 0.663328 H -0.709627 0.679368 -3.304108 O 2.505382 1.335585 3.021586 O 3.026161 -1.102042 2.572724 O -3.071678 -2.461837 1.372089 O -2.584203 -3.084708 -1.025370 O -3.238400 0.975664 -2.454199 O -2.500772 -1.402740 -3.028940 H -3.950786 -2.031377 1.343912 H -3.319751 -2.751423 -1.581534 H -2.847024 -2.873667 -0.014140 H 2.847729 -0.076810 2.816163 H 2.680049 -1.608392 3.337091 H 2.137303 1.362999 3.928629 H -2.995224 -0.010557 -2.729363 H -3.035123 1.518175 -3.244231 H -2.154102 -1.318369 -3.939753 O -1.423355 3.033944 -2.494165 H -1.444853 3.937907 -2.118295 H 0.005614 2.842960 -2.880996 O 1.006254 2.577193 -3.091474 H 1.568160 3.314423 -2.771341 H 3.273185 2.988555 1.514809 H 2.741780 2.979481 -0.008326 H 3.938300 2.160802 -1.340663 C -0.024358 -5.811299 1.836017 O -0.774289 -4.987336 1.262735 C 0.527158 -7.017129 1.098593 H 1.584378 -6.749573 0.852999 N -0.294802 -7.336744 -0.062812 H 0.311139 -7.746166 -0.785446 H -0.604444 -6.436073 -0.459086 H 0.594536 -7.877090 1.798162 C -0.077664 -4.533830 3.922336 H 0.549365 -4.486952 4.833143 N 0.367590 -5.658731 3.118923 H 0.963955 -6.370851 3.546529 H -1.133815 -4.653758 4.236362 O -0.933147 -2.423235 3.200458 C 0.053630 -3.213434 3.166666 O 1.161499 -2.999765 2.561801 FWK-(OH)6(H2O)6-COO/NH2-GlyGly_1 Eel(B3LYP)=-4662.907450222480 (a.u.) C -1.683299 7.085688 3.433573 C -1.117509 5.932401 2.836594 H -0.233334 5.454426 3.285703 C -2.836616 7.651501 2.836616 H -3.290893 8.546693 3.290749 C -3.433574 7.085688 1.683299 C -1.683299 5.335423 1.683299 C -2.836594 5.932401 1.117510 H -3.286173 5.454389 0.233564 C 3.433574 -7.085690 -1.683299 C 2.836594 -5.932403 -1.117510 H 3.288433 -5.455727 -0.234201 C 2.836616 -7.651503 -2.836616 H 3.290601 -8.546976 -3.290467 C 1.683299 -7.085690 -3.433573 H 1.235532 -7.527550 -4.334071 C 1.683299 -5.335426 -1.683299 H 4.334958 -7.527673 -1.237431 C 1.117509 -5.932403 -2.836594 H 7.528159 -4.334758 -1.237781 H 0.233892 -5.455725 -3.287805 H 1.234864 -4.331452 -7.531478 H 4.333454 -1.235000 -7.528811 C 7.085689 -3.433575 -1.683299 C 7.651502 -2.836617 -2.836616 H 8.544811 -3.295551 -3.288012 C 5.932402 -2.836595 -1.117510 H 5.453415 -3.284222 -0.233337 H 7.529459 -1.236686 -4.333891 C 5.335424 -1.683300 -1.683299 H -4.333001 1.234798 7.529387 C 7.085689 -1.683300 -3.433573 C 5.932402 -1.117510 -2.836594 H 5.452169 -0.232791 -3.281896 H -7.529077 1.234930 4.333282 H -7.529916 4.333392 1.236562 C -1.683299 3.433572 7.085688 C -2.836616 2.836615 7.651502 H -3.290458 3.290275 8.547262 C -1.117510 2.836593 5.932403 H -0.232135 3.282178 5.453650 H -1.235412 7.527888 4.333884 C -1.683299 1.683298 5.335424 H -4.334799 7.528019 1.237424 C -3.433573 1.683298 7.085688 C -2.836594 1.117509 5.932403 H -3.281149 0.231657 5.453702 H -1.235136 4.333135 7.529306 H 3.281802 -0.232616 -5.452535 C 2.836594 -1.117511 -5.932403 C 3.433573 -1.683300 -7.085688 C 1.683299 -1.683300 -5.335424 H 0.232597 -3.282333 -5.453004 C 1.117510 -2.836595 -5.932403 C -7.085689 3.433573 1.683299 C -7.651502 2.836615 2.836616 H -8.546530 3.291416 3.290581 C -5.932402 2.836593 1.117510 H -5.453265 3.281572 0.232037 H 3.290541 -3.290140 -8.547285 C -5.335424 1.683298 1.683299 C 2.836616 -2.836617 -7.651502 C -7.085689 1.683298 3.433573 C -5.932402 1.117508 2.836594 H -5.453156 0.231693 3.280703 C 1.683299 -3.433574 -7.085688 O -3.659473 1.679666 0.061663 O -3.678339 0.042346 1.637591 C -4.147224 1.088693 1.077031 Zr -1.688639 1.666981 -0.870187 O -0.084613 3.639139 1.686825 C 1.118617 -1.122363 -4.105361 O -1.659887 3.666677 0.048020 O 1.688238 -0.085139 -3.631613 C -1.094520 4.135547 1.089034 Zr -1.696548 -0.863178 1.661222 Zr 0.839375 1.679035 1.649024 O 0.114767 -1.725079 -3.611903 O 0.995379 -1.023481 -1.019835 O -0.546151 0.527539 -2.375221 O 2.337124 0.532645 0.493395 O -0.540245 -2.400277 0.579184 O 0.328461 -0.366400 1.760425 O 0.340162 1.793740 -0.382678 O -1.799350 -0.371974 -0.373936 O 3.033840 2.465454 -1.440388 O -1.410836 1.389176 1.379764 O 2.424173 3.244653 0.923049 Zr -0.921494 -1.674506 -1.678829 Zr 1.632595 -1.617075 0.828390 O 0.137321 -3.587913 -1.742028 C 1.154664 -4.070980 -1.161255 O 1.776105 -3.554867 -0.174641 C 4.092172 -1.131434 -1.121621 O 3.560457 -0.169388 -1.757303 O 3.638046 -1.669685 -0.052906 Zr 1.614088 0.868425 -1.681308 O -0.029436 1.651241 3.668593 C -1.084943 1.100424 4.127740 O -1.702416 0.120061 3.609772 H -1.975083 1.941835 1.949246 H -0.792444 -3.339574 0.661203 H 3.280515 0.709067 0.667233 H -0.716339 0.714953 -3.316678 O 2.515376 1.476949 2.964756 O 2.908347 -1.050147 2.647985 O -3.250911 -2.431164 1.024663 O -2.477579 -3.108315 -1.219913 O -3.237002 1.034308 -2.479392 O -2.503308 -1.296540 -3.122923 H -4.070633 -1.909418 0.902806 H -3.160089 -2.878266 -1.884947 H -2.977660 -2.760712 0.021443 H 2.893524 -0.011892 2.716523 H 2.359380 -1.240879 3.483467 H 2.172387 1.445915 3.881757 H -2.985384 0.049232 -2.794074 H -3.020882 1.610353 -3.242003 H -2.115941 -1.182167 -4.013839 O -1.409889 3.064468 -2.492386 H -1.423181 3.961286 -2.099611 H 0.008338 2.862507 -2.880154 O 1.006642 2.583578 -3.095839 H 1.579783 3.317739 -2.789881 H 3.204680 3.053108 1.483592 H 2.715907 2.991001 -0.050658 H 3.942079 2.117493 -1.335992 C 1.069668 -2.695652 4.678215 O 1.321153 -1.470208 4.724169 C 1.880451 -3.627611 3.793899 H 2.949861 -3.347946 3.815565 N 1.333119 -3.458834 2.424296 H 0.299501 -3.494219 2.498855 H 1.607653 -4.266835 1.846167 H 1.786912 -4.678150 4.134986 C -2.109027 -2.387866 4.339612 O -1.496554 -2.444767 3.188575 O -3.324789 -2.199485 4.500576 C -1.201807 -2.523739 5.579646 H -0.930988 -1.495811 5.894186 N 0.010126 -3.267675 5.294434 H -0.130218 -4.262369 5.092636 H -1.763168 -2.996606 6.405325 int1 (pathway with terminal COO- as a general base) Eel(B3LYP)=-4923.826928833616 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.024887 -15.415444 3.625674 C -8.453246 -16.645439 3.061769 O -10.040218 -14.917803 3.032399 C -9.019036 -17.242417 1.908474 O -8.450121 -14.934394 4.658525 H -9.902653 -16.765739 1.457263 Zr -11.002961 -12.950354 3.103937 Zr -8.502656 -12.969985 5.607299 C -3.050856 -14.743589 3.061769 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.046040 -12.441267 3.611838 C -4.801121 -12.993314 3.061769 O -6.528832 -11.408095 3.034181 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.553755 -13.050050 4.609125 Zr -8.501178 -10.470698 3.110090 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.212391 -10.218634 8.884928 C -11.819844 -9.626716 10.080492 O -11.767979 -11.261174 8.402220 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.194690 -9.619503 8.399381 Zr -9.245731 -9.651305 6.444450 Zr -11.789318 -12.158021 6.410086 C -11.210166 -7.151682 5.806421 O -11.797175 -7.650674 4.793599 O -10.137235 -7.604090 6.341950 Zr -11.780146 -9.641456 3.900482 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.268116 -10.221368 5.830701 C -15.471969 -9.626716 6.428367 O -13.776890 -11.246589 6.412019 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.779491 -9.645347 4.800995 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.016031 -12.433206 0.646162 C -8.453246 -12.993314 -0.590356 O -8.425266 -11.416046 1.143139 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.040409 -13.015798 1.137352 O -9.105632 -12.361069 3.705649 O -10.632664 -10.808628 2.409468 O -9.028413 -8.745831 1.740702 C -10.088794 -8.051814 1.625398 H -10.061736 -7.226825 0.872451 O -11.173797 -8.197166 2.269336 O -7.795265 -10.833734 5.241617 O -7.103621 -12.510386 7.280668 C -7.045874 -11.499289 8.061107 H -6.301187 -11.566412 8.892996 O -7.731015 -10.443523 7.990098 O -10.646245 -13.642971 5.235816 O -12.732007 -14.288321 3.646763 C -13.410961 -14.411707 4.715887 H -14.243145 -15.157313 4.690228 O -13.246449 -13.783899 5.807671 O -9.787098 -11.676050 6.504027 O -9.765258 -9.543753 4.408414 O -11.882050 -11.643712 4.402700 O -12.725097 -12.375097 1.759126 O -9.082750 -14.326841 7.330344 O -11.519177 -9.892879 6.148475 O -11.242403 -13.811241 7.836313 O -13.219875 -10.209099 2.260706 C -10.154172 -14.449885 8.000796 H -10.143271 -15.204655 8.825114 C -13.392126 -11.300532 1.631353 H -14.219903 -11.315236 0.880679 H -8.900168 -15.644515 -2.783471 H -5.802638 -12.545636 -2.783950 H -8.900448 -18.838385 0.410582 H -5.801484 -18.837945 3.508180 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -7.163092 -7.346708 5.571016 O -7.615306 -8.429578 6.238314 C -7.481447 -7.385114 4.064615 H -8.579027 -7.331905 3.937099 N -6.970487 -8.640344 3.454255 H -6.104410 -8.897814 3.955380 H -6.656312 -8.424534 2.496442 H -7.032056 -6.496019 3.580274 C -5.861001 -7.431218 8.395505 O -6.828158 -6.506310 8.460218 O -5.453896 -7.973620 9.422378 C -5.232048 -7.786034 7.042799 H -4.157914 -7.525750 7.132436 N -5.735412 -7.213325 5.801552 H -5.437119 -6.240053 5.668067 H -5.274411 -8.892747 6.994578 O -7.824547 -6.125485 6.097984 H -7.185380 -6.251050 7.532791 H -8.768644 -6.414369 6.220325 int2 (pathway with terminal COO- as a general base) Eel(B3LYP)=-4923.824237290813 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.020833 -15.410946 3.625205 C -8.453246 -16.645439 3.061769 O -10.040182 -14.917045 3.035240 C -9.019036 -17.242417 1.908474 O -8.439479 -14.923789 4.651409 H -9.902653 -16.765739 1.457263 Zr -11.000908 -12.945651 3.107985 Zr -8.502740 -12.953828 5.609307 C -3.050856 -14.743589 3.061769 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.045622 -12.442223 3.615688 C -4.801121 -12.993314 3.061769 O -6.539876 -11.424621 3.024025 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.539975 -13.033968 4.631237 Zr -8.508282 -10.466325 3.117220 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.208556 -10.241257 8.895460 C -11.819844 -9.626716 10.080492 O -11.791822 -11.267147 8.404065 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.162100 -9.684318 8.429189 Zr -9.264454 -9.625627 6.439531 Zr -11.794038 -12.161106 6.411300 C -11.237594 -7.187828 5.851696 O -11.767969 -7.645043 4.778065 O -10.283854 -7.716852 6.495881 Zr -11.784690 -9.637467 3.901867 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.274654 -10.228832 5.824977 C -15.471969 -9.626716 6.428367 O -13.795074 -11.266253 6.393673 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.783224 -9.646046 4.800132 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.017190 -12.430948 0.646377 C -8.453246 -12.993314 -0.590356 O -8.430701 -11.410548 1.141224 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.040042 -13.016281 1.138112 O -9.100623 -12.360059 3.704643 O -10.633598 -10.806999 2.409225 O -9.012391 -8.733903 1.767046 C -10.080660 -8.053512 1.624310 H -10.045074 -7.233609 0.866002 O -11.176237 -8.206846 2.245024 O -7.797253 -10.816721 5.236297 O -7.121146 -12.449558 7.302408 C -7.008213 -11.398530 8.016360 H -6.248908 -11.441168 8.836404 O -7.654696 -10.318646 7.895761 O -10.641730 -13.642626 5.240204 O -12.728051 -14.292857 3.646820 C -13.403312 -14.423819 4.717115 H -14.231916 -15.173561 4.690983 O -13.238794 -13.799984 5.811347 O -9.790906 -11.662841 6.495051 O -9.776950 -9.537832 4.406147 O -11.885312 -11.646304 4.401910 O -12.724117 -12.378496 1.758649 O -9.061799 -14.313586 7.330426 O -11.540338 -9.920871 6.153406 O -11.223236 -13.810923 7.843289 O -13.224797 -10.212662 2.257938 C -10.131829 -14.443487 8.003481 H -10.113526 -15.200186 8.826029 C -13.393469 -11.305302 1.630078 H -14.220931 -11.323149 0.878814 H -8.900205 -15.644478 -2.783531 H -5.802604 -12.545721 -2.784001 H -8.900417 -18.838311 0.410520 H -5.801562 -18.838147 3.508185 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -7.396433 -7.186466 5.358283 O -7.750751 -8.292817 6.000752 C -7.188602 -7.355822 3.841897 H -8.154202 -7.093490 3.373727 N -6.826537 -8.732783 3.439764 H -6.080393 -9.095947 4.051479 H -6.380653 -8.675680 2.510922 H -6.442210 -6.618008 3.482514 C -6.934885 -6.777081 8.436247 O -7.787107 -5.906656 8.036216 O -6.869085 -7.258521 9.591160 C -5.843657 -7.285041 7.466261 H -4.851809 -6.984260 7.856629 N -5.941331 -6.808481 6.055919 H -5.846568 -5.780439 5.998918 H -5.893988 -8.388286 7.446611 O -8.157334 -6.053180 5.543669 H -5.164019 -7.218008 5.511330 H -8.146679 -5.922143 6.575750 pc (pathway with terminal COO- as a general base) Eel(B3LYP)=-4923.844954656490 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.020641 -15.411049 3.624086 C -8.453246 -16.645439 3.061769 O -10.039213 -14.915301 3.034782 C -9.019036 -17.242417 1.908474 O -8.439451 -14.923021 4.650837 H -9.902653 -16.765739 1.457263 Zr -11.002185 -12.946275 3.106611 Zr -8.503286 -12.958538 5.605605 C -3.050856 -14.743589 3.061769 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.042451 -12.433604 3.617562 C -4.801121 -12.993314 3.061769 O -6.530479 -11.405196 3.036074 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.543196 -13.028040 4.628625 Zr -8.509826 -10.466060 3.112104 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.215935 -10.230912 8.889407 C -11.819844 -9.626716 10.080492 O -11.786888 -11.264678 8.401468 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.183423 -9.656614 8.408209 Zr -9.270076 -9.644106 6.444304 Zr -11.800223 -12.162032 6.411678 C -11.219332 -7.170660 5.825939 O -11.783654 -7.644385 4.778657 O -10.208392 -7.673248 6.411309 Zr -11.784574 -9.635566 3.900685 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.272658 -10.224918 5.826830 C -15.471969 -9.626716 6.428367 O -13.788922 -11.258944 6.399238 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.780743 -9.644200 4.801299 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.015877 -12.431568 0.646361 C -8.453246 -12.993314 -0.590356 O -8.426870 -11.412639 1.142699 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.039871 -13.013917 1.139019 O -9.099458 -12.359593 3.705149 O -10.633815 -10.805651 2.410154 O -9.023388 -8.741049 1.754572 C -10.090146 -8.057857 1.617463 H -10.059683 -7.242308 0.854616 O -11.180251 -8.204720 2.250107 O -7.800416 -10.807538 5.244866 O -7.125958 -12.469504 7.301168 C -7.037625 -11.432027 8.035150 H -6.293475 -11.476846 8.867987 O -7.698283 -10.359167 7.919013 O -10.643533 -13.641699 5.240135 O -12.728492 -14.289297 3.646643 C -13.406396 -14.419216 4.715199 H -14.235203 -15.168297 4.688620 O -13.243228 -13.793504 5.808856 O -9.792904 -11.659591 6.496722 O -9.767256 -9.528729 4.411069 O -11.881314 -11.642673 4.404427 O -12.723732 -12.375533 1.761419 O -9.069625 -14.313657 7.326287 O -11.531847 -9.908560 6.150610 O -11.228961 -13.807342 7.840747 O -13.223400 -10.210570 2.262822 C -10.138739 -14.442492 8.000529 H -10.121407 -15.199193 8.822738 C -13.393407 -11.302480 1.633772 H -14.221362 -11.319338 0.883441 H -8.900249 -15.644478 -2.783438 H -5.802639 -12.545644 -2.783948 H -8.900469 -18.838242 0.410537 H -5.801571 -18.838040 3.508254 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -7.571369 -7.198399 5.425970 O -7.626879 -8.284310 6.126748 C -7.329716 -7.329962 3.926016 H -8.266112 -7.037442 3.410236 N -6.926130 -8.683983 3.484583 H -6.170387 -9.019162 4.100563 H -6.477460 -8.581248 2.560674 H -6.567857 -6.573752 3.647694 C -7.573173 -7.084118 9.273321 O -8.195877 -6.241238 8.453199 O -8.104256 -7.425336 10.334370 C -6.208549 -7.615314 8.856988 H -5.686348 -7.894182 9.800933 N -5.473015 -6.731475 7.963011 H -4.895573 -6.086122 8.516523 H -6.435500 -8.568710 8.335191 O -7.692721 -6.050274 5.902398 H -4.818360 -7.290380 7.403789 H -7.797088 -6.189244 7.502876 rc1 (pathway with terminal COO- as a general base) Eel(B3LYP)=-4923.848903519567 (a.u.) C -11.819806 -4.224323 8.178669 C -11.253988 -5.377639 7.581933 H -10.369994 -5.855005 8.032148 C -12.973109 -3.658584 7.581643 H -13.427383 -2.763378 8.035719 C -13.570054 -4.224446 6.428316 C -11.819733 -5.974730 6.428581 C -12.973087 -5.377695 5.862583 H -13.422611 -5.855567 4.978547 C -6.702983 -18.395683 3.061779 C -7.299949 -17.242402 3.627586 H -6.848086 -16.765804 4.510925 C -7.299944 -18.961490 1.908460 H -6.845964 -19.856962 1.454608 C -8.453264 -18.395673 1.311505 C -9.020563 -15.410708 3.622620 C -8.453262 -16.645402 3.061805 O -10.040428 -14.916242 3.034518 C -9.019059 -17.242391 1.908479 O -8.438553 -14.919733 4.647982 H -9.902693 -16.765765 1.457249 Zr -11.005268 -12.951710 3.102285 Zr -8.504860 -12.957155 5.598974 C -3.050902 -14.743577 3.061792 C -2.485090 -14.146615 1.908472 H -1.591775 -14.605541 1.457088 C -4.204188 -14.146625 3.627586 H -4.683079 -14.594275 4.511797 C -6.050714 -12.447811 3.608901 C -4.801203 -12.993324 3.061745 O -6.558843 -11.446362 3.003372 C -3.050892 -12.993293 1.311507 C -4.204175 -12.427493 1.908452 H -4.684287 -11.542733 1.463104 O -6.541680 -13.024392 4.635848 Zr -8.514804 -10.468900 3.099971 C -11.819808 -7.876445 11.830716 C -12.973124 -8.473421 12.396514 H -13.426965 -8.019770 13.292272 C -11.253976 -8.473374 10.677437 H -10.368573 -8.027679 10.198831 C -11.221150 -10.223958 8.884316 C -11.819742 -9.626706 10.080449 O -11.780815 -11.263646 8.400298 C -13.570082 -9.626748 11.830691 C -12.973108 -10.192540 10.677432 H -13.417687 -11.078416 10.198805 O -10.202151 -9.631137 8.392087 Zr -9.284053 -9.649905 6.434159 Zr -11.806365 -12.167718 6.411393 C -11.237362 -7.171546 5.821240 O -11.826886 -7.664578 4.805076 O -10.178726 -7.642176 6.366495 Zr -11.796567 -9.643868 3.893319 C -17.222201 -7.876450 6.428349 C -17.788011 -8.473412 7.581668 H -18.683034 -8.018611 8.035635 C -16.068925 -8.473418 5.862542 H -15.589868 -8.028407 4.977042 C -14.276790 -10.229998 5.824942 C -15.471935 -9.626747 6.428322 O -13.788251 -11.259039 6.403379 C -17.222199 -9.626734 8.178624 C -16.068922 -10.192538 7.581654 H -15.589744 -11.078374 8.025794 O -13.791087 -9.660439 4.790604 C -8.453261 -14.743571 -2.340592 C -7.299940 -14.146616 -2.906407 H -6.846019 -14.600139 -3.802189 C -9.019056 -14.146600 -1.187314 H -9.903986 -14.592358 -0.707968 C -9.022744 -12.426094 0.640044 C -8.453254 -12.993277 -0.590323 O -8.448808 -11.392584 1.125974 C -6.702978 -12.993298 -2.340598 C -7.299942 -12.427490 -1.187320 H -6.854710 -11.542561 -0.707538 O -10.038431 -13.016054 1.139835 O -9.103050 -12.358683 3.701578 O -10.639225 -10.805607 2.410267 O -9.032154 -8.705302 1.787224 C -10.096256 -8.017220 1.663178 H -10.058028 -7.172902 0.932964 O -11.194240 -8.190212 2.276089 O -7.798516 -10.779860 5.228680 O -7.131706 -12.456413 7.285219 C -7.060897 -11.430067 8.039783 H -6.329140 -11.487612 8.882708 O -7.724374 -10.360110 7.931347 O -10.645373 -13.641482 5.237390 O -12.730249 -14.291486 3.645209 C -13.408259 -14.421487 4.713410 H -14.236882 -15.170435 4.687677 O -13.244717 -13.794711 5.806763 O -9.796754 -11.656174 6.490881 O -9.772255 -9.528502 4.402441 O -11.881102 -11.645827 4.404569 O -12.724547 -12.382140 1.758845 O -9.069305 -14.308888 7.320175 O -11.534314 -9.906357 6.146311 O -11.228469 -13.806962 7.838557 O -13.226298 -10.217311 2.254654 C -10.136578 -14.440251 7.996680 H -10.116374 -15.196685 8.818759 C -13.393974 -11.309841 1.625607 H -14.218153 -11.327323 0.871563 H -8.900441 -15.644316 -2.783472 H -5.802486 -12.545749 -2.783665 H -8.900536 -18.838132 0.410557 H -5.801637 -18.837978 3.508360 H -2.608430 -15.644741 3.507329 H -2.607115 -12.546664 0.411208 H -14.469506 -10.075260 12.274369 H -17.665576 -10.075106 9.078331 H -17.666421 -6.976634 5.981610 H -11.371642 -6.976893 12.274329 H -11.371925 -3.782158 9.078971 H -14.471238 -3.782141 5.982374 H -12.100471 -9.345483 6.709527 H -10.803896 -14.587545 5.408803 H -6.851324 -10.654825 5.412326 H -10.801953 -10.646276 1.461948 C -6.846936 -7.606944 5.480225 O -7.633481 -8.309709 6.178909 C -7.035228 -7.460773 3.986674 H -8.073038 -7.129483 3.804224 N -6.806933 -8.757734 3.295968 H -5.909416 -9.164404 3.601130 H -6.657611 -8.534190 2.298982 H -6.353232 -6.677744 3.603005 C -6.675559 -6.659239 8.421278 O -7.361917 -5.679815 7.984938 O -6.747916 -7.167734 9.568680 C -5.573792 -7.266403 7.500643 H -4.602934 -6.807535 7.765955 N -5.779568 -7.075746 6.070277 H -5.158549 -6.467794 5.529398 H -5.517302 -8.351099 7.716094 O -8.485274 -5.377649 5.638620 H -7.933190 -5.417296 6.483792 H -9.088980 -6.125564 5.828794 ts1 (pathway with terminal COO- as a general base) Eel(B3LYP)=-4923.821529892489 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.022744 -15.413563 3.623909 C -8.453246 -16.645439 3.061769 O -10.040874 -14.917892 3.033820 C -9.019036 -17.242417 1.908474 O -8.443201 -14.927121 4.652187 H -9.902653 -16.765739 1.457263 Zr -11.002425 -12.950412 3.103632 Zr -8.503375 -12.965608 5.602663 C -3.050856 -14.743589 3.061769 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.045520 -12.439686 3.612742 C -4.801121 -12.993314 3.061769 O -6.536243 -11.415928 3.026362 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.546703 -13.034886 4.622528 Zr -8.507310 -10.471978 3.106232 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.216632 -10.221567 8.885195 C -11.819844 -9.626716 10.080492 O -11.774147 -11.262266 8.401503 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.197403 -9.625813 8.396933 Zr -9.264377 -9.655770 6.441152 Zr -11.797895 -12.164105 6.410965 C -11.223341 -7.160467 5.813004 O -11.807936 -7.656742 4.798669 O -10.158038 -7.623350 6.357805 Zr -11.786454 -9.645426 3.898700 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.271397 -10.224725 5.829097 C -15.471969 -9.626716 6.428367 O -13.782745 -11.253172 6.407498 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.781917 -9.649426 4.799342 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.018725 -12.431150 0.643761 C -8.453246 -12.993314 -0.590356 O -8.433875 -11.408291 1.137152 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.040375 -13.016119 1.137696 O -9.099974 -12.362715 3.700962 O -10.635851 -10.808425 2.409802 O -9.035713 -8.736336 1.752193 C -10.096547 -8.042784 1.636388 H -10.066627 -7.211610 0.890647 O -11.184993 -8.195545 2.273074 O -7.798524 -10.809033 5.239447 O -7.119756 -12.494815 7.284104 C -7.059924 -11.481912 8.059727 H -6.328079 -11.552484 8.902131 O -7.732581 -10.417365 7.973063 O -10.645504 -13.642599 5.235777 O -12.730015 -14.290233 3.644127 C -13.408133 -14.417219 4.712948 H -14.238100 -15.164986 4.687635 O -13.244101 -13.789758 5.805484 O -9.791998 -11.670093 6.499400 O -9.766642 -9.534981 4.407491 O -11.882290 -11.646280 4.404372 O -12.724451 -12.378584 1.759420 O -9.079685 -14.323497 7.323064 O -11.525227 -9.899373 6.148467 O -11.237444 -13.809319 7.836525 O -13.224659 -10.214024 2.260624 C -10.148618 -14.448169 7.997141 H -10.134860 -15.203831 8.820311 C -13.393747 -11.305700 1.630394 H -14.220091 -11.321804 0.878403 H -8.900713 -15.644009 -2.783912 H -5.803181 -12.545043 -2.784416 H -8.899973 -18.837781 0.410070 H -5.801195 -18.837601 3.507905 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -7.084585 -7.422259 5.535097 O -7.617807 -8.375287 6.251174 C -7.380179 -7.408274 4.037920 H -8.470869 -7.307158 3.895236 N -6.923350 -8.678343 3.408001 H -6.047200 -8.984530 3.858162 H -6.649265 -8.463918 2.436890 H -6.885108 -6.533141 3.574988 C -6.062927 -6.716547 8.425793 O -7.031303 -5.878420 8.188796 O -5.666105 -6.993933 9.574462 C -5.348478 -7.419943 7.253458 H -4.269692 -7.187250 7.340773 N -5.769671 -7.136428 5.887480 H -5.394449 -6.278511 5.472344 H -5.456136 -8.506623 7.445890 O -8.010410 -5.945865 5.969250 H -7.506914 -5.864440 7.031814 H -8.882285 -6.375688 6.168328 ts2 (pathway with terminal COO- as a general base) Eel(B3LYP)=-4923.820155423024 (a.u.) C -11.819844 -4.224326 8.178641 C -11.254054 -5.377613 7.581662 H -10.369879 -5.855588 8.030771 C -12.973161 -3.658513 7.581684 H -13.427438 -2.763321 8.035817 C -13.570119 -4.224326 6.428367 C -11.819844 -5.974591 6.428367 C -12.973139 -5.377613 5.862578 H -13.422718 -5.855625 4.978632 C -6.702971 -18.395704 3.061769 C -7.299951 -17.242417 3.627558 H -6.848112 -16.765741 4.510867 C -7.299929 -18.961517 1.908452 H -6.845944 -19.856990 1.454601 C -8.453246 -18.395704 1.311495 C -9.019134 -15.409196 3.623626 C -8.453246 -16.645439 3.061769 O -10.038913 -14.915519 3.034635 C -9.019036 -17.242417 1.908474 O -8.436012 -14.919600 4.648244 H -9.902653 -16.765739 1.457263 Zr -11.002111 -12.946233 3.106441 Zr -8.501293 -12.951193 5.606201 C -3.050856 -14.743589 3.061769 C -2.485043 -14.146631 1.908452 H -1.591734 -14.605565 1.457056 C -4.204143 -14.146609 3.627558 H -4.683130 -14.594236 4.511731 C -6.044826 -12.441041 3.615903 C -4.801121 -12.993314 3.061769 O -6.541388 -11.426045 3.022330 C -3.050856 -12.993314 1.311495 C -4.204143 -12.427524 1.908474 H -4.684376 -11.542805 1.463172 O -6.538118 -13.028624 4.635127 Zr -8.507482 -10.463843 3.112412 C -11.819844 -7.876442 11.830756 C -12.973161 -8.473399 12.396570 H -13.427003 -8.019739 13.292330 C -11.254055 -8.473421 10.677471 H -10.368680 -8.027836 10.198718 C -11.212848 -10.241020 8.893925 C -11.819844 -9.626716 10.080492 O -11.795716 -11.266403 8.402379 C -13.570118 -9.626716 11.830756 C -12.973139 -10.192505 10.677471 H -13.417694 -11.078357 10.198770 O -10.167511 -9.683062 8.423342 Zr -9.277469 -9.635910 6.436292 Zr -11.799256 -12.164329 6.409964 C -11.236459 -7.185359 5.846730 O -11.774278 -7.646148 4.779200 O -10.271004 -7.711451 6.479324 Zr -11.788611 -9.638117 3.899417 C -17.222234 -7.876441 6.428367 C -17.788047 -8.473399 7.581684 H -18.683075 -8.018598 8.035649 C -16.068947 -8.473421 5.862578 H -15.589810 -8.028442 4.977105 C -14.275827 -10.229335 5.824425 C -15.471969 -9.626716 6.428367 O -13.796000 -11.267061 6.392944 C -17.222234 -9.626716 8.178641 C -16.068947 -10.192506 7.581662 H -15.589701 -11.078321 8.025771 O -13.784572 -9.647339 4.799079 C -8.453246 -14.743588 -2.340620 C -7.299929 -14.146631 -2.906434 H -6.846004 -14.600154 -3.802217 C -9.019035 -14.146609 -1.187335 H -9.903948 -14.592347 -0.707936 C -9.017378 -12.430531 0.646176 C -8.453246 -12.993314 -0.590356 O -8.431599 -11.409066 1.140510 C -6.702972 -12.993314 -2.340620 C -7.299951 -12.427525 -1.187335 H -6.854743 -11.542630 -0.707467 O -10.039267 -13.015997 1.139034 O -9.102889 -12.357021 3.704851 O -10.635071 -10.806459 2.409754 O -9.016464 -8.731466 1.767479 C -10.085029 -8.051114 1.625664 H -10.049922 -7.230112 0.868739 O -11.180073 -8.206279 2.246692 O -7.798277 -10.808542 5.234298 O -7.126307 -12.429189 7.305040 C -7.008722 -11.372174 8.007034 H -6.245490 -11.403972 8.823368 O -7.657495 -10.292506 7.878574 O -10.641405 -13.642352 5.239949 O -12.727675 -14.293805 3.646789 C -13.403039 -14.426249 4.716531 H -14.230816 -15.176658 4.690528 O -13.238865 -13.802218 5.811101 O -9.793940 -11.660878 6.495454 O -9.778027 -9.536032 4.404027 O -11.886893 -11.646546 4.401989 O -12.724433 -12.379677 1.758489 O -9.056369 -14.306216 7.328027 O -11.541325 -9.920098 6.152049 O -11.218527 -13.808550 7.841935 O -13.226436 -10.214393 2.257368 C -10.125461 -14.437969 8.002595 H -10.104131 -15.192979 8.826410 C -13.394615 -11.307143 1.629367 H -14.221876 -11.325476 0.878095 H -8.900243 -15.644462 -2.783503 H -5.802598 -12.545707 -2.783954 H -8.900440 -18.838253 0.410516 H -5.801592 -18.838130 3.508240 H -2.608386 -15.644772 3.507287 H -2.607086 -12.546700 0.411177 H -14.469546 -10.075216 12.274455 H -17.665622 -10.075084 9.078350 H -17.666461 -6.976622 5.981630 H -11.371681 -6.976879 12.274374 H -11.371957 -3.782126 9.078952 H -14.471344 -3.781995 5.982492 H -12.100489 -9.345187 6.709095 H -10.804085 -14.587808 5.408534 H -6.853818 -10.647014 5.412793 H -10.802086 -10.646461 1.461771 C -7.487575 -7.195521 5.288196 O -7.747780 -8.271439 5.961650 C -7.163801 -7.350753 3.805506 H -8.079740 -7.053452 3.259173 N -6.816820 -8.735264 3.423775 H -6.081196 -9.089314 4.053448 H -6.359311 -8.695608 2.499530 H -6.371070 -6.631538 3.517872 C -6.915952 -6.816769 8.436307 O -7.776685 -5.966959 7.982576 O -6.909973 -7.255240 9.607909 C -5.785417 -7.335743 7.521742 H -4.822544 -7.165235 8.048332 N -5.744168 -6.783020 6.161439 H -5.674057 -5.755541 6.159054 H -5.928927 -8.431812 7.441445 O -8.113594 -6.050799 5.545096 H -4.943194 -7.164802 5.639176 H -8.065433 -5.968481 6.629756 int1 (pathway with terminal NH2 as a general base) Eel(B3LYP)=-4923.825437842229 (a.u.) C -11.819827 -4.224317 8.178653 C -11.254040 -5.377605 7.581673 H -10.369863 -5.855579 8.030780 C -12.973146 -3.658505 7.581698 H -13.427422 -2.763312 8.035831 C -13.570109 -4.224320 6.428384 C -11.819834 -5.974585 6.428382 C -12.973131 -5.377608 5.862596 H -13.422714 -5.855622 4.978652 C -6.702976 -18.395706 3.061789 C -7.299954 -17.242418 3.627578 H -6.848111 -16.765740 4.510884 C -7.299939 -18.961521 1.908475 H -6.845956 -19.856995 1.454624 C -8.453258 -18.395709 1.311522 C -9.020079 -15.410587 3.622544 C -8.453251 -16.645441 3.061792 O -10.035461 -14.913618 3.030026 C -9.019045 -17.242421 1.908500 O -8.439718 -14.924956 4.650159 H -9.902664 -16.765744 1.457292 Zr -10.984855 -12.935790 3.110144 Zr -8.507825 -12.954259 5.593735 C -3.050861 -14.743592 3.061769 C -2.485052 -14.146636 1.908447 H -1.591745 -14.605571 1.457049 C -4.204145 -14.146610 3.627560 H -4.683129 -14.594235 4.511735 C -6.058230 -12.454040 3.606239 C -4.801125 -12.993316 3.061771 O -6.571699 -11.465191 2.994784 C -3.050867 -12.993320 1.311490 C -4.204152 -12.427529 1.908472 H -4.684386 -11.542810 1.463170 O -6.539683 -13.033306 4.637542 Zr -8.496134 -10.406256 3.083147 C -11.819814 -7.876425 11.830775 C -12.973129 -8.473381 12.396594 H -13.426967 -8.019719 13.292355 C -11.254029 -8.473407 10.677488 H -10.368656 -8.027823 10.198731 C -11.216968 -10.230380 8.887869 C -11.819821 -9.626703 10.080514 O -11.787409 -11.264969 8.404449 C -13.570088 -9.626699 11.830784 C -12.973114 -10.192490 10.677498 H -13.417671 -11.078343 10.198801 O -10.188211 -9.649489 8.407381 Zr -9.254797 -9.654899 6.444819 Zr -11.798436 -12.162125 6.409294 C -11.221560 -7.173368 5.827516 O -11.781090 -7.641088 4.776310 O -10.209615 -7.667710 6.417756 Zr -11.788816 -9.643197 3.902724 C -17.222225 -7.876434 6.428407 C -17.788033 -8.473390 7.581726 H -18.683059 -8.018588 8.035694 C -16.068940 -8.473416 5.862613 H -15.589806 -8.028438 4.977138 C -14.273023 -10.225621 5.829013 C -15.471960 -9.626709 6.428404 O -13.791828 -11.260148 6.401348 C -17.222218 -9.626706 8.178683 C -16.068934 -10.192497 7.581701 H -15.589686 -11.078311 8.025810 O -13.782121 -9.642124 4.805131 C -8.453271 -14.743601 -2.340600 C -7.299956 -14.146645 -2.906420 H -6.846035 -14.600170 -3.802204 C -9.019056 -14.146619 -1.187315 H -9.903967 -14.592356 -0.707912 C -9.021268 -12.416396 0.638325 C -8.453264 -12.993323 -0.590339 O -8.448187 -11.379901 1.111522 C -6.702997 -12.993327 -2.340611 C -7.299971 -12.427535 -1.187325 H -6.854761 -11.542640 -0.707460 O -10.037088 -13.007433 1.138134 O -9.102103 -12.341036 3.711551 O -10.636521 -10.794952 2.412022 O -9.158305 -8.710457 1.602182 C -10.253914 -8.074358 1.491534 H -10.306023 -7.303100 0.683985 O -11.292454 -8.211105 2.212237 O -7.802392 -10.794500 5.257280 O -7.109908 -12.531169 7.279838 C -7.063477 -11.534469 8.076020 H -6.350532 -11.626908 8.933469 O -7.726267 -10.464258 7.995103 O -10.644429 -13.642250 5.239049 O -12.719161 -14.293317 3.643133 C -13.402313 -14.419830 4.707638 H -14.233574 -15.166936 4.677611 O -13.245148 -13.794795 5.803300 O -9.794895 -11.666768 6.510734 O -9.786323 -9.529994 4.414446 O -11.894208 -11.647202 4.404129 O -12.711340 -12.389255 1.752500 O -9.083992 -14.328589 7.321183 O -11.534097 -9.910140 6.151582 O -11.241627 -13.812620 7.837801 O -13.249128 -10.238223 2.272843 C -10.152164 -14.452197 7.994926 H -10.139268 -15.209349 8.817635 C -13.402071 -11.328225 1.638024 H -14.235275 -11.356399 0.892961 H -8.900349 -15.644385 -2.783657 H -5.802347 -12.546152 -2.783924 H -8.900394 -18.838392 0.410557 H -5.801500 -18.838076 3.508148 H -2.608389 -15.644774 3.507286 H -2.607100 -12.546708 0.411169 H -14.469515 -10.075198 12.274488 H -17.665603 -10.075072 9.078395 H -17.666453 -6.976616 5.981669 H -11.371649 -6.976861 12.274388 H -11.371937 -3.782115 9.078960 H -14.471336 -3.781990 5.982512 H -12.100479 -9.345181 6.709117 H -10.804081 -14.587804 5.408562 H -6.853813 -10.647011 5.412798 H -10.802096 -10.646465 1.461791 C -7.030414 -7.515154 3.455477 O -7.182228 -8.855793 3.398100 C -8.303552 -6.782034 3.987771 H -9.211216 -7.182387 3.512058 N -8.215142 -5.330023 3.647152 H -7.590218 -4.809155 4.286279 H -9.133707 -4.856727 3.659773 H -8.404479 -6.891895 5.077450 C -6.400947 -7.969222 6.629922 O -5.913112 -7.621291 7.717272 O -7.669056 -8.259931 6.482598 C -5.515461 -8.057727 5.370055 H -4.481726 -7.839258 5.698659 N -5.830265 -7.189719 4.232272 H -5.833806 -6.206698 4.532353 H -5.532028 -9.105821 5.008760 O -6.809567 -6.983811 2.117750 H -7.516020 -7.428471 1.588344 H -7.807500 -5.264668 2.688565 rc1 (pathway with terminal NH2 as a general base) Eel(B3LYP)=-4923.848019987340 (a.u.) C -11.819834 -4.224326 8.178646 C -11.254038 -5.377620 7.581638 H -10.369853 -5.855568 8.030761 C -12.973146 -3.658501 7.581701 H -13.427420 -2.763303 8.035830 C -13.570101 -4.224333 6.428392 C -11.819756 -5.974601 6.428314 C -12.973100 -5.377627 5.862601 H -13.422663 -5.855627 4.978637 C -6.702979 -18.395698 3.061793 C -7.299951 -17.242414 3.627589 H -6.848094 -16.765772 4.510907 C -7.299944 -18.961512 1.908478 H -6.845963 -19.856985 1.454628 C -8.453264 -18.395699 1.311525 C -9.017083 -15.406560 3.616306 C -8.453262 -16.645432 3.061806 O -10.032660 -14.910347 3.022290 C -9.019057 -17.242416 1.908498 O -8.435596 -14.912725 4.639553 H -9.902688 -16.765776 1.457277 Zr -11.007726 -12.950722 3.097716 Zr -8.508439 -12.943689 5.582243 C -3.050890 -14.743578 3.061781 C -2.485070 -14.146624 1.908455 H -1.591765 -14.605561 1.457065 C -4.204167 -14.146606 3.627574 H -4.683092 -14.594254 4.511765 C -6.042036 -12.415616 3.608045 C -4.801170 -12.993279 3.061748 O -6.516620 -11.371509 3.037708 C -3.050876 -12.993312 1.311489 C -4.204156 -12.427510 1.908448 H -4.684385 -11.542877 1.462985 O -6.559069 -13.021369 4.601851 Zr -8.505405 -10.431276 3.081115 C -11.819809 -7.876428 11.830769 C -12.973124 -8.473385 12.396587 H -13.426962 -8.019723 13.292346 C -11.254019 -8.473403 10.677483 H -10.368647 -8.027795 10.198746 C -11.229565 -10.209831 8.871355 C -11.819808 -9.626706 10.080502 O -11.787516 -11.252611 8.391020 C -13.570083 -9.626704 11.830776 C -12.973113 -10.192498 10.677492 H -13.417683 -11.078354 10.198815 O -10.226892 -9.601677 8.367712 Zr -9.246308 -9.660723 6.429702 Zr -11.806933 -12.159616 6.403875 C -11.179061 -7.148486 5.797997 O -11.755340 -7.629406 4.760815 O -10.118467 -7.616321 6.336179 Zr -11.802322 -9.635661 3.889686 C -17.222219 -7.876437 6.428404 C -17.788027 -8.473393 7.581724 H -18.683051 -8.018590 8.035692 C -16.068934 -8.473414 5.862606 H -15.589811 -8.028421 4.977133 C -14.274932 -10.221507 5.824842 C -15.471949 -9.626715 6.428396 O -13.789529 -11.255498 6.394766 C -17.222211 -9.626710 8.178681 C -16.068929 -10.192504 7.581702 H -15.589698 -11.078321 8.025822 O -13.786520 -9.638056 4.798928 C -8.453280 -14.743590 -2.340580 C -7.299963 -14.146636 -2.906406 H -6.846046 -14.600161 -3.802188 C -9.019069 -14.146612 -1.187303 H -9.903994 -14.592363 -0.707944 C -9.013958 -12.440071 0.649161 C -8.453261 -12.993278 -0.590322 O -8.410672 -11.436523 1.156111 C -6.702999 -12.993319 -2.340604 C -7.299960 -12.427507 -1.187327 H -6.854691 -11.542606 -0.707533 O -10.047440 -13.013660 1.131204 O -9.112589 -12.327505 3.688527 O -10.651840 -10.822196 2.410815 O -9.212019 -8.898610 1.538150 C -10.285126 -8.236788 1.386321 H -10.352039 -7.588342 0.479883 O -11.289719 -8.243020 2.165412 O -7.821022 -10.798398 5.216317 O -7.112582 -12.498815 7.247588 C -7.096185 -11.521785 8.069294 H -6.362437 -11.601986 8.908990 O -7.821890 -10.491140 8.036219 O -10.647228 -13.641756 5.228593 O -12.730884 -14.300201 3.646879 C -13.407883 -14.426720 4.715889 H -14.232845 -15.180290 4.694965 O -13.248111 -13.792268 5.805358 O -9.806782 -11.653106 6.488045 O -9.784232 -9.536312 4.390694 O -11.885841 -11.640596 4.400299 O -12.732762 -12.402138 1.759005 O -9.073970 -14.303709 7.314277 O -11.533281 -9.889734 6.131825 O -11.232822 -13.798207 7.830961 O -13.257790 -10.246748 2.271848 C -10.140316 -14.431739 7.990413 H -10.122013 -15.185499 8.815544 C -13.418342 -11.337570 1.640871 H -14.252352 -11.364389 0.897464 H -8.900066 -15.644632 -2.783324 H -5.802893 -12.545304 -2.784012 H -8.900452 -18.838255 0.410559 H -5.801580 -18.837969 3.508323 H -2.608430 -15.644754 3.507308 H -2.607121 -12.546704 0.411168 H -14.469510 -10.075204 12.274475 H -17.665593 -10.075077 9.078392 H -17.666441 -6.976618 5.981665 H -11.371644 -6.976863 12.274376 H -11.371937 -3.782127 9.078956 H -14.471327 -3.782006 5.982507 H -12.100118 -9.344842 6.708887 H -10.803956 -14.587756 5.408496 H -6.853540 -10.648724 5.412915 H -10.801980 -10.646315 1.461755 C -7.377461 -7.324402 3.746812 O -7.267355 -8.557884 3.464868 C -8.497242 -6.426746 3.253457 H -9.425793 -7.023125 3.283261 N -8.222126 -5.951566 1.887774 H -7.623438 -5.116260 1.942743 H -9.103623 -5.626489 1.467657 H -8.632368 -5.598649 3.982079 C -6.227457 -8.652016 6.007355 O -5.621538 -9.739902 6.126603 O -7.444637 -8.408100 6.385752 C -5.513391 -7.498010 5.292123 H -5.037158 -6.831366 6.035188 N -6.468256 -6.725097 4.523233 H -6.628563 -5.746127 4.774757 H -4.720057 -7.923692 4.648887 O -6.963430 -7.908462 0.300719 H -7.702786 -8.542798 0.426393 H -7.342136 -7.156239 0.852643 ts1* (pathway with terminal NH2 as a general base) Eel(B3LYP)=-4923.808915892889 (a.u.) C -11.819843000 -4.224327000 8.178641000 C -11.254053000 -5.377614000 7.581662000 H -10.369878000 -5.855589000 8.030771000 C -12.973160000 -3.658514000 7.581684000 H -13.427437000 -2.763322000 8.035817000 C -13.570118000 -4.224327000 6.428367000 C -11.819843000 -5.974592000 6.428367000 C -12.973138000 -5.377614000 5.862578000 H -13.422717000 -5.855626000 4.978632000 C -6.702970000 -18.395705000 3.061769000 C -7.299950000 -17.242418000 3.627558000 H -6.848111000 -16.765742000 4.510867000 C -7.299928000 -18.961518000 1.908452000 H -6.845943000 -19.856991000 1.454601000 C -8.453245000 -18.395705000 1.311495000 C -9.023774000 -15.410592000 3.619977000 C -8.453245000 -16.645440000 3.061769000 O -10.038844000 -14.914858000 3.025224000 C -9.019035000 -17.242418000 1.908474000 O -8.446752000 -14.925827000 4.649763000 H -9.902652000 -16.765740000 1.457263000 Zr -11.003113000 -12.939143000 3.097537000 Zr -8.519100000 -12.960637000 5.607162000 C -3.050855000 -14.743590000 3.061769000 C -2.485042000 -14.146632000 1.908452000 H -1.591733000 -14.605566000 1.457056000 C -4.204142000 -14.146609000 3.627558000 H -4.683129000 -14.594237000 4.511731000 C -6.071120000 -12.488037000 3.600565000 C -4.801119000 -12.993315000 3.061770000 O -6.618313000 -11.548017000 2.947645000 C -3.050855000 -12.993315000 1.311495000 C -4.204142000 -12.427525000 1.908474000 H -4.684375000 -11.542806000 1.463172000 O -6.540637000 -13.053231000 4.644743000 Zr -8.469080000 -10.452044000 3.136119000 C -11.819843000 -7.876442000 11.830756000 C -12.973160000 -8.473400000 12.396570000 H -13.427002000 -8.019740000 13.292330000 C -11.254054000 -8.473422000 10.677471000 H -10.368679000 -8.027837000 10.198718000 C -11.207775000 -10.230394000 8.890863000 C -11.819843000 -9.626716000 10.080492000 O -11.782277000 -11.260008000 8.405998000 C -13.570117000 -9.626717000 11.830756000 C -12.973138000 -10.192506000 10.677471000 H -13.417693000 -11.078358000 10.198770000 O -10.167889000 -9.653772000 8.416483000 Zr -9.265913000 -9.687232000 6.419286000 Zr -11.808661000 -12.170863000 6.407155000 C -11.232877000 -7.187694000 5.850184000 O -11.788935000 -7.657865000 4.799722000 O -10.242754000 -7.694560000 6.466894000 Zr -11.777771000 -9.643196000 3.901408000 C -17.222233000 -7.876442000 6.428367000 C -17.788046000 -8.473400000 7.581684000 H -18.683074000 -8.018599000 8.035649000 C -16.068946000 -8.473422000 5.862578000 H -15.589809000 -8.028443000 4.977105000 C -14.274993000 -10.228319000 5.824726000 C -15.471968000 -9.626717000 6.428368000 O -13.797853000 -11.265271000 6.398029000 C -17.222233000 -9.626717000 8.178641000 C -16.068946000 -10.192507000 7.581662000 H -15.589700000 -11.078322000 8.025771000 O -13.784135000 -9.648892000 4.798922000 C -8.453245000 -14.743589000 -2.340620000 C -7.299928000 -14.146632000 -2.906434000 H -6.846003000 -14.600155000 -3.802217000 C -9.019034000 -14.146610000 -1.187334000 H -9.903947000 -14.592348000 -0.707936000 C -9.024308000 -12.414379000 0.639508000 C -8.453245000 -12.993315000 -0.590356000 O -8.459293000 -11.376316000 1.117071000 C -6.702971000 -12.993315000 -2.340620000 C -7.299950000 -12.427526000 -1.187335000 H -6.854742000 -11.542631000 -0.707467000 O -10.041122000 -13.010893000 1.135352000 O -9.126999000 -12.346108000 3.713176000 O -10.631154000 -10.795881000 2.412725000 O -8.987088000 -8.683927000 1.827782000 C -10.058400000 -8.014408000 1.678184000 H -10.017145000 -7.174230000 0.941428000 O -11.170568000 -8.191849000 2.267295000 O -7.840581000 -10.862223000 5.275796000 O -7.130382000 -12.532720000 7.319052000 C -6.991214000 -11.498146000 8.046080000 H -6.212254000 -11.559657000 8.846621000 O -7.631932000 -10.407730000 7.957433000 O -10.654734000 -13.642892000 5.230622000 O -12.735851000 -14.291125000 3.629058000 C -13.417176000 -14.424150000 4.694952000 H -14.247152000 -15.172483000 4.661626000 O -13.258903000 -13.804935000 5.793228000 O -9.811175000 -11.697758000 6.555492000 O -9.770550000 -9.517432000 4.417391000 O -11.896794000 -11.647521000 4.401011000 O -12.727360000 -12.359693000 1.747120000 O -9.103634000 -14.348699000 7.321672000 O -11.540030000 -9.922951000 6.155380000 O -11.263511000 -13.831030000 7.833845000 O -13.226201000 -10.195199000 2.254883000 C -10.172683000 -14.467835000 7.995761000 H -10.159784000 -15.220257000 8.822826000 C -13.395889000 -11.285536000 1.623056000 H -14.223520000 -11.299475000 0.871635000 H -8.900319000 -15.644388000 -2.783639000 H -5.802310000 -12.546148000 -2.783911000 H -8.900307000 -18.838445000 0.410527000 H -5.801456000 -18.837924000 3.508155000 H -2.608385000 -15.644773000 3.507287000 H -2.607085000 -12.546701000 0.411177000 H -14.469545000 -10.075217000 12.274455000 H -17.665621000 -10.075085000 9.078350000 H -17.666460000 -6.976623000 5.981630000 H -11.371680000 -6.976880000 12.274374000 H -11.371956000 -3.782127000 9.078952000 H -14.471343000 -3.781996000 5.982492000 H -12.100488000 -9.345188000 6.709095000 H -10.804084000 -14.587809000 5.408534000 H -6.853817000 -10.647015000 5.412793000 H -10.802085000 -10.646462000 1.461771000 C -6.988913000 -7.262887000 6.664847000 O -7.721193000 -8.289404000 6.303770000 C -7.715720000 -6.193917000 7.500922000 H -7.047484000 -5.346395000 7.736371000 N -8.070797000 -6.872102000 8.766566000 H -8.907349000 -7.471079000 8.661546000 H -8.210601000 -6.224344000 9.553841000 H -8.594416000 -5.830314000 6.940009000 C -5.971640000 -8.897425000 4.502325000 O -5.536517000 -9.882582000 5.160428000 O -6.889086000 -8.943755000 3.592575000 C -5.348917000 -7.530803000 4.800164000 H -4.355431000 -7.715369000 5.258825000 N -6.188277000 -6.704168000 5.677689000 H -5.690394000 -5.867865000 5.997923000 H -5.195796000 -6.986165000 3.847902000 O -6.042104000 -7.932095000 7.986304000 H -6.271853000 -8.888157000 7.888615000 H -7.045097000 -7.538973000 8.750069000 ts1 (pathway with terminal NH2 as a general base) Eel(B3LYP)=-4923.804658326673 (a.u.) C -11.819827 -4.224317 8.178653 C -11.254040 -5.377605 7.581673 H -10.369863 -5.855579 8.030780 C -12.973146 -3.658505 7.581698 H -13.427422 -2.763312 8.035831 C -13.570109 -4.224320 6.428384 C -11.819834 -5.974585 6.428382 C -12.973131 -5.377608 5.862596 H -13.422714 -5.855622 4.978652 C -6.702976 -18.395706 3.061789 C -7.299954 -17.242418 3.627578 H -6.848111 -16.765740 4.510884 C -7.299939 -18.961521 1.908475 H -6.845956 -19.856995 1.454624 C -8.453258 -18.395709 1.311522 C -9.020331 -15.409829 3.621510 C -8.453251 -16.645441 3.061792 O -10.040087 -14.917994 3.030445 C -9.019045 -17.242421 1.908500 O -8.438309 -14.918517 4.644879 H -9.902664 -16.765744 1.457292 Zr -10.995946 -12.946450 3.105057 Zr -8.507678 -12.938821 5.582114 C -3.050861 -14.743592 3.061769 C -2.485052 -14.146636 1.908447 H -1.591745 -14.605571 1.457049 C -4.204145 -14.146610 3.627560 H -4.683129 -14.594235 4.511735 C -6.050392 -12.433769 3.605844 C -4.801125 -12.993316 3.061771 O -6.544359 -11.418296 3.012115 C -3.050867 -12.993320 1.311490 C -4.204152 -12.427529 1.908472 H -4.684386 -11.542810 1.463170 O -6.549155 -13.030722 4.616252 Zr -8.501939 -10.419132 3.080520 C -11.819814 -7.876425 11.830775 C -12.973129 -8.473381 12.396594 H -13.426967 -8.019719 13.292355 C -11.254029 -8.473407 10.677488 H -10.368656 -8.027823 10.198731 C -11.220719 -10.215246 8.874774 C -11.819821 -9.626703 10.080514 O -11.787510 -11.254461 8.394853 C -13.570088 -9.626699 11.830784 C -12.973114 -10.192490 10.677498 H -13.417671 -11.078343 10.198801 O -10.207457 -9.620363 8.379018 Zr -9.229493 -9.655599 6.416992 Zr -11.798875 -12.156741 6.407714 C -11.198236 -7.164786 5.820691 O -11.761548 -7.638435 4.774047 O -10.159340 -7.646316 6.386495 Zr -11.802895 -9.647414 3.897018 C -17.222225 -7.876434 6.428407 C -17.788033 -8.473390 7.581726 H -18.683059 -8.018588 8.035694 C -16.068940 -8.473416 5.862613 H -15.589806 -8.028438 4.977138 C -14.275289 -10.224634 5.826920 C -15.471960 -9.626709 6.428404 O -13.790819 -11.257547 6.398080 C -17.222218 -9.626706 8.178683 C -16.068934 -10.192497 7.581701 H -15.589686 -11.078311 8.025810 O -13.788649 -9.642008 4.799587 C -8.453271 -14.743601 -2.340600 C -7.299956 -14.146645 -2.906420 H -6.846035 -14.600170 -3.802204 C -9.019056 -14.146619 -1.187315 H -9.903967 -14.592356 -0.707912 C -9.021210 -12.429444 0.642393 C -8.453264 -12.993323 -0.590339 O -8.435621 -11.407534 1.132365 C -6.702997 -12.993327 -2.340611 C -7.299971 -12.427535 -1.187325 H -6.854761 -11.542640 -0.707460 O -10.046266 -13.013031 1.130778 O -9.111081 -12.345488 3.688869 O -10.643530 -10.807953 2.410678 O -9.201652 -8.790312 1.525762 C -10.304252 -8.168397 1.396496 H -10.391740 -7.477776 0.522124 O -11.310679 -8.240915 2.169481 O -7.825492 -10.821231 5.211969 O -7.111475 -12.473573 7.265349 C -7.057893 -11.466002 8.043593 H -6.306564 -11.522364 8.869701 O -7.766525 -10.421051 7.986743 O -10.644811 -13.641046 5.237223 O -12.727170 -14.299972 3.653433 C -13.404438 -14.425441 4.722085 H -14.232760 -15.175931 4.699024 O -13.243900 -13.795467 5.814301 O -9.800429 -11.650255 6.500291 O -9.792448 -9.532403 4.394458 O -11.895739 -11.647832 4.400881 O -12.721040 -12.403417 1.752049 O -9.064883 -14.300071 7.321394 O -11.535101 -9.898741 6.137704 O -11.225743 -13.799564 7.839146 O -13.260536 -10.253267 2.272250 C -10.131349 -14.429995 7.997188 H -10.111204 -15.184278 8.822280 C -13.413390 -11.343241 1.637828 H -14.247378 -11.372734 0.893967 H -8.900118 -15.644531 -2.783580 H -5.802592 -12.545752 -2.783945 H -8.900335 -18.838321 0.410496 H -5.801563 -18.838110 3.508232 H -2.608389 -15.644774 3.507286 H -2.607100 -12.546708 0.411169 H -14.469515 -10.075198 12.274488 H -17.665603 -10.075072 9.078395 H -17.666453 -6.976616 5.981669 H -11.371649 -6.976861 12.274388 H -11.371937 -3.782115 9.078960 H -14.471336 -3.781990 5.982512 H -12.100479 -9.345181 6.709117 H -10.804081 -14.587804 5.408562 H -6.853813 -10.647011 5.412798 H -10.802096 -10.646465 1.461791 C -7.352679 -7.371645 3.445355 O -7.265649 -8.683706 3.385135 C -8.733749 -6.696602 3.720068 H -9.521588 -7.453929 3.621434 N -8.953753 -5.595282 2.758134 H -8.716618 -4.674075 3.151752 H -9.923765 -5.552752 2.417449 H -8.751330 -6.344634 4.765313 C -6.233582 -8.636151 5.797512 O -5.645610 -9.730583 5.994286 O -7.438732 -8.353635 6.199855 C -5.476540 -7.571334 4.992217 H -4.931808 -6.913444 5.698527 N -6.323959 -6.735214 4.161497 H -6.662297 -5.909211 4.660680 H -4.711484 -8.107575 4.398689 O -7.167155 -6.870467 1.765585 H -7.672368 -7.606609 1.333192 H -8.053810 -6.046875 1.946021