210 Absolute Energy (a.u.): -6426.773656 Ni 5.056770 1.888147 9.943622 Fe 4.167497 1.788882 7.044933 C 2.736271 0.918108 6.224093 N 1.824757 0.391526 5.730354 C 3.744548 3.468305 6.315072 N 3.408907 4.572125 6.147935 C 5.198951 1.268508 5.739878 O 5.843049 0.934043 4.859551 C 3.300065 5.581936 15.662729 C 3.435324 4.159626 15.139102 C 4.761289 3.493654 15.475036 C 5.960811 4.096298 14.802188 O 5.949304 5.031366 14.033459 O 7.084556 3.461288 15.144783 H 3.396604 5.607769 16.753017 H 2.634895 3.538282 15.552346 H 3.291508 4.153200 14.053445 H 4.950832 3.510661 16.554758 H 4.751762 2.432989 15.199090 H 4.069248 6.233014 15.242202 H 2.321433 5.999180 15.410319 H 7.817587 3.873188 14.668635 C 8.297553 -0.095413 11.695714 C 7.764406 -1.412515 12.217498 O 7.553386 -2.365964 11.485791 C 7.238547 0.595368 10.867243 S 5.669184 0.869574 11.795788 H 9.159542 -0.307691 11.056836 H 8.633029 0.550000 12.513505 H 7.004881 -0.022906 10.001242 H 7.619888 1.555616 10.513406 N 7.474126 -1.438028 13.546979 C 6.872740 -2.585225 14.173129 C 5.349597 -2.632125 14.226910 O 4.790645 -3.609710 14.695236 H 7.241469 -2.690173 15.196112 H 7.178286 -3.476131 13.620010 H 7.677778 -0.623674 14.102843 N 4.712868 -1.547788 13.741954 C 3.290084 -1.534995 13.532939 C 2.815382 -2.080593 12.183308 O 1.710877 -2.587565 12.080697 H 2.914944 -0.511177 13.624696 H 2.810924 -2.143680 14.299830 H 5.262664 -0.818408 13.298548 N 3.681225 -1.918635 11.159382 C 3.309052 -2.139749 9.782098 C 3.127648 -0.826689 9.014133 S 4.681851 0.084910 8.597285 H 2.452145 -0.168705 9.561710 H 2.673543 -1.028160 8.041239 H 2.346468 -2.656107 9.788257 H 4.047560 -2.777639 9.287215 H 4.530375 -1.392743 11.332142 C 9.067969 -3.362895 4.484896 C 9.452416 -3.562090 5.945546 C 8.600726 -2.748154 6.909386 C 8.892194 -1.257865 6.854458 O 9.949894 -0.807941 6.440749 N 7.906027 -0.466709 7.332673 H 9.365167 -4.621352 6.210104 H 10.499874 -3.280775 6.091286 H 7.533461 -2.923760 6.731554 H 8.790773 -3.061241 7.943716 H 8.046749 0.530774 7.379392 H 7.025336 -0.832007 7.660930 H 9.192545 -2.317564 4.188761 H 8.023256 -3.641045 4.309352 H 9.690941 -3.973148 3.824612 C -3.113977 -2.882684 11.560098 C -1.674506 -2.544744 11.199692 C -1.379850 -1.052717 11.172844 O -2.000307 -0.320171 11.985849 O -0.517471 -0.649341 10.346771 H -1.392597 -2.962843 10.230037 H -0.979029 -2.975858 11.929721 H -3.257962 -3.964119 11.642640 H -3.383710 -2.421612 12.512277 H -3.809852 -2.508013 10.802862 C 1.049898 -1.237013 2.829991 C -0.376620 -1.077533 3.344965 O -1.347766 -1.119619 2.601424 C 1.205763 -0.720056 1.409274 H 1.745582 -0.746783 3.515794 H 1.066274 0.364275 1.366384 H 2.201555 -0.947303 1.020204 H 0.460296 -1.174958 0.754233 H 1.279984 -2.309507 2.864863 N -0.473945 -0.916145 4.687991 C -1.716706 -0.588910 5.349782 C -2.046427 0.913336 5.355846 O -3.204166 1.281773 5.507739 C -1.741246 -1.129993 6.774861 H -0.921115 -0.724660 7.373862 H -2.681547 -0.858228 7.258368 H -1.652572 -2.218769 6.765718 H 0.389630 -0.713897 5.188532 H -2.525940 -1.037501 4.769036 N -1.002944 1.757374 5.212144 C -1.159997 3.191847 5.091518 C -0.625000 3.980638 6.279724 C -1.394948 3.704767 7.560850 C -0.770118 4.388167 8.771916 N -1.329552 3.958154 10.042772 C -1.159044 2.711791 10.532898 N -0.194451 1.921586 10.075340 N -1.911455 2.288154 11.543421 H -0.070208 1.366355 5.146224 H -2.229470 3.377236 4.965060 H 0.436080 3.739792 6.420305 H -0.665846 5.047756 6.030762 H -2.434919 4.033360 7.456349 H -1.429521 2.623610 7.730945 H 0.311847 4.219292 8.788648 H -0.892418 5.472022 8.715191 H -2.140504 4.457115 10.371732 H -0.285963 0.863294 10.254411 H 0.298395 2.192437 9.238891 H -1.909308 1.249384 11.775168 H -2.732598 2.820942 11.778353 H -0.654805 3.523069 4.178200 C 5.217193 1.723931 -0.356821 C 5.345389 0.532978 0.584040 C 6.754447 -0.057158 0.692478 C 7.757095 0.939221 1.268778 C 6.731617 -1.333868 1.527967 H 5.811993 2.580348 -0.025795 H 5.004675 0.812262 1.590713 H 4.664112 -0.258057 0.246908 H 7.082264 -0.320854 -0.323994 H 8.751977 0.490735 1.350357 H 7.851267 1.835357 0.648749 H 7.453187 1.251777 2.274665 H 7.724343 -1.791134 1.583628 H 6.408363 -1.118758 2.552753 H 6.042175 -2.073309 1.108018 H 5.554235 1.463941 -1.366148 H 4.177751 2.056254 -0.432104 C 6.816864 5.160005 2.390963 C 5.495023 5.903140 2.349459 O 5.432290 7.073918 1.998046 C 7.303939 4.906882 3.816739 H 7.391776 5.848467 4.366385 H 6.622368 4.253658 4.367375 H 8.286581 4.429076 3.807477 H 6.745728 4.212054 1.848410 H 7.526460 5.792418 1.854908 N 4.380393 5.239147 2.770697 C 3.079107 5.894076 2.639002 C 2.853478 7.158965 3.455765 O 2.038120 7.983378 3.063918 C 2.080233 4.789269 2.993111 C 2.787577 3.522735 2.523005 C 4.245861 3.781888 2.888771 H 2.941288 6.217106 1.600495 H 1.938567 4.758000 4.076574 H 1.114545 4.958096 2.514731 H 2.403164 2.615558 2.993716 H 2.686980 3.414426 1.438026 H 4.936613 3.268583 2.218721 H 4.450076 3.461470 3.912070 N 3.534642 7.266390 4.608903 C 3.361994 8.385861 5.503856 C 3.379525 7.966542 6.971441 O 2.388398 6.994869 7.250839 C 3.123579 9.165250 7.861504 H 4.135983 6.499581 4.873378 H 2.401557 8.846854 5.259718 H 4.372641 7.556985 7.212480 H 2.643724 6.183062 6.777925 H 3.190881 8.879521 8.913382 H 3.854267 9.956657 7.675006 H 2.121775 9.564235 7.674736 H 4.145797 9.137059 5.336656 C 3.296540 6.199725 10.942858 C 4.603758 6.938930 10.788642 O 5.256776 6.876464 9.752789 C 3.405157 4.822083 10.316566 S 4.747864 3.814566 11.074212 H 2.534216 6.760957 10.390024 H 2.984273 6.147523 11.989173 H 3.674792 4.934533 9.264707 H 2.461399 4.284285 10.405043 N 5.025753 7.671553 11.834903 C 6.142585 8.562258 11.660082 C 7.544989 7.957101 11.647189 O 8.448899 8.584688 11.122935 H 4.462604 7.728048 12.667580 H 6.115699 9.313836 12.452902 H 6.056385 9.085995 10.706148 N 7.711450 6.742238 12.218054 C 8.931743 5.995194 12.011203 C 8.899978 5.090374 10.768687 O 9.817724 4.310416 10.568725 H 6.934486 6.276762 12.673716 H 9.161196 5.376569 12.879693 H 9.753571 6.699013 11.865721 N 7.836814 5.247417 9.947518 C 7.839292 4.777954 8.579863 C 6.455974 4.457814 8.003178 S 6.036339 2.684016 8.137070 H 7.175982 5.984704 10.152176 H 8.499914 3.910636 8.523318 H 8.283031 5.555059 7.942949 H 6.464440 4.665553 6.931434 H 5.689597 5.095887 8.442257 O 2.613831 2.403812 8.443875 H 2.588777 3.350485 8.259927 H 4.040263 3.376734 12.132081 H 2.942080 2.302097 9.349921